diff --git a/tests/readme.md b/tests/readme.md index af3cd35..b615a14 100644 --- a/tests/readme.md +++ b/tests/readme.md @@ -6,13 +6,15 @@ Description of Q tests This ligand has pubchem cid 2203539: -And it's canonical SMILES is: +And its canonical SMILES is: C1=CC(=CN=C1)CN2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)NC4=CC(=CC(=C4)C(=O)O)C(=O)O ## Test 2 -- Same as test 1 but smoother ## -This test is the same as in test 2, that is, the 2203539 ligand, but in this case a smoother equilibration protocol is used where heating, relaxation, and final equilibration steps are decoupled. +This test is the same as in test 2, that is, the 2203539 ligand, but +in this case a smoother equilibration protocol is used where heating, +relaxation, and final equilibration steps are decoupled. ## Test 3 -- A general FEP example ## @@ -29,12 +31,18 @@ Here we try to reproduce the error. ## Test 5 -- DiHydroFolateReductase (DHFR) ## -The CHARMM-AMBER benchmark molecule. DHFR has now become the standard benchmark for explicit solvent molecular dynamics in the majority of equations of motion solvers. -As of March 2018 John Chodera from OpenMM claims that 506 ns/day are done in this test, and Ross Walker from AMBER claims 517.12 ns/day. The big difference is in the GPU cards they use. Chodera says the benchmark is using a GTX-1080Ti ($699 list price) and Ross Walker reports using a Titan V100 $8000. +The CHARMM-AMBER benchmark molecule. DHFR has now become the standard +benchmark for explicit solvent molecular dynamics in the majority of +equations of motion solvers. As of March 2018 John Chodera from +OpenMM claims that 506 ns/day are done in this test, and Ross Walker +from AMBER claims 517.12 ns/day. The big difference is in the GPU +cards they use. Chodera says the benchmark is using a GTX-1080Ti ($699 +list price) and Ross Walker reports using a Titan V100 $8000. ## Test 6 -- DNA and RNA using CHARMM36 ## -Simple MD in Spherical Boundary Conditions to test the stability of DNA and RNA with respect to Arnott's fiber models. +Simple MD in Spherical Boundary Conditions to test the stability of +DNA and RNA with respect to Arnott's fiber models. diff --git a/tests/test1/README.md b/tests/test1/README.md index 379d2ec..7ba9be2 100644 --- a/tests/test1/README.md +++ b/tests/test1/README.md @@ -2,8 +2,8 @@ Ligand in a water sphere test. ================================================================================ This test follows an initial equilibration/heating protocol performed -in 5 steps and then a dynamics run split into 4 identical steps. A total of -200ps are simulated after equilibration. +in 5 steps and then a dynamics run split into 4 identical steps totalling +160ps. A final "production run" of 200ps is run from file dc5.inp The system is a simple ligand in a water sphere and the force-field used is the OPLSAA force field from Jorgensen's lab. diff --git a/tests/test1/nc12/benchmark.sh b/tests/test1/nc12/benchmark.sh new file mode 100755 index 0000000..cb1a580 --- /dev/null +++ b/tests/test1/nc12/benchmark.sh @@ -0,0 +1,22 @@ +#!/bin/bash +#set -x +#trap read debug + +#export rcran=/home/apps/R +#export PATH=$rcran/bin:$PATH + +module load R/3.5.1-nsc1-gcc-2018a +#module load buildenv-intel/2018b-eb +#module load r/3.4.1 + +echo "The following is the Q heating time in minutes: " + grep "Total time of main loop:" eq*.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)" + +echo "The following is the Q equilibration time in hours: " + grep "Total time of main loop:" dc*.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)/60" + +echo "The following is the Q heat+equilibration time in hours: " + grep "Total time of main loop:" *.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)/60" diff --git a/tests/test1/nc12/dc1.inp b/tests/test1/nc12/dc1.inp new file mode 100644 index 0000000..d1bed76 --- /dev/null +++ b/tests/test1/nc12/dc1.inp @@ -0,0 +1,38 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq5.re +final dc1.re +trajectory dc1.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc12/dc2.inp b/tests/test1/nc12/dc2.inp new file mode 100644 index 0000000..27c7447 --- /dev/null +++ b/tests/test1/nc12/dc2.inp @@ -0,0 +1,39 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc1.re +final dc2.re +trajectory dc2.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc12/dc3.inp b/tests/test1/nc12/dc3.inp new file mode 100644 index 0000000..998c513 --- /dev/null +++ b/tests/test1/nc12/dc3.inp @@ -0,0 +1,38 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc2.re +final dc3.re +trajectory dc3.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc12/dc4.inp b/tests/test1/nc12/dc4.inp new file mode 100644 index 0000000..eb265c6 --- /dev/null +++ b/tests/test1/nc12/dc4.inp @@ -0,0 +1,39 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc3.re +final dc4.re +trajectory dc4.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc12/dc5.inp b/tests/test1/nc12/dc5.inp new file mode 100644 index 0000000..8734711 --- /dev/null +++ b/tests/test1/nc12/dc5.inp @@ -0,0 +1,39 @@ +[MD] +steps 100000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 1000 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc4.re +final dc5.re +trajectory dc5.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc12/eq1.inp b/tests/test1/nc12/eq1.inp new file mode 100644 index 0000000..7579ace --- /dev/null +++ b/tests/test1/nc12/eq1.inp @@ -0,0 +1,37 @@ +[MD] +steps 100 +stepsize 0.1 +initial_temperature 0.1 +temperature 0.1 +random_seed 1 +bath_coupling 1 +shake_solvent on +shake_solute off +shake_hydrogens off +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 1 + +[files] +topology lig_w.top +fep lig_w.fep +final eq1.re +trajectory eq1.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc12/eq2.inp b/tests/test1/nc12/eq2.inp new file mode 100644 index 0000000..e695187 --- /dev/null +++ b/tests/test1/nc12/eq2.inp @@ -0,0 +1,39 @@ +[MD] +steps 1000 +stepsize 2.0 +temperature 50.0 +bath_coupling 10 +random_seed 1 +initial_temperature 0.1 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq1.re +final eq2.re +trajectory eq2.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc12/eq3.inp b/tests/test1/nc12/eq3.inp new file mode 100644 index 0000000..f84448c --- /dev/null +++ b/tests/test1/nc12/eq3.inp @@ -0,0 +1,39 @@ +[MD] +steps 1000 +stepsize 2.0 +temperature 150.0 +bath_coupling 10 +random_seed 1 +initial_temperature 50.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq2.re +final eq3.re +trajectory eq3.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc12/eq4.inp b/tests/test1/nc12/eq4.inp new file mode 100644 index 0000000..3874b96 --- /dev/null +++ b/tests/test1/nc12/eq4.inp @@ -0,0 +1,39 @@ +[MD] +steps 5000 +stepsize 2.0 +temperature 300.0 +bath_coupling 10 +random_seed 1 +initial_temperature 150.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq3.re +final eq4.re +trajectory eq4.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc12/eq5.inp b/tests/test1/nc12/eq5.inp new file mode 100644 index 0000000..e2d6da2 --- /dev/null +++ b/tests/test1/nc12/eq5.inp @@ -0,0 +1,38 @@ +[MD] +steps 25000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 250 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq4.re +final eq5.re +trajectory eq5.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc12/eval_test.sh b/tests/test1/nc12/eval_test.sh new file mode 100755 index 0000000..e4a3924 --- /dev/null +++ b/tests/test1/nc12/eval_test.sh @@ -0,0 +1,187 @@ +#!/bin/bash + +# Define OK and FAILED: +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +############################################################################### +# Checking that the runs have finished without error. # +############################################################################### + +for step in {1..5} +do + echo -n "Checking for equilibration step $step " + + if [ -e eq${step}.log ] + then echo -e "$OK" + else + echo -e "$FAILED" + echo "eq${step}.log not present, run terminated? Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking for production step $step " + + if [ -e dc${step}.log ] + then echo -e "$OK" + else + echo -e "$FAILED" + echo "dc${step}.log not present, run terminated? Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking normal termination in equilibration step $step " + + if grep 'terminated normally' eq${step}.log >& /dev/null + then echo -e "$OK" + else + echo -e "$FAILED" + echo "eq${step}.log did not terminate normally. Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking normal termination in production step $step " + + if grep 'terminated normally' dc${step}.log >& /dev/null + then echo -e "$OK" + else + echo -e "$FAILED" + echo "dc${step}.log did not terminate normally. Aborting test..." + exit 1 + fi +done + +echo -n "Checking initial energy consistency " + +#INIT_QSURR=`sed -n '/Q-atom energies at step 0/,/==/ { /Q-surr./p }' eq1.log` +INIT_QSURR=`sed -n '/Q-atom energies at step 0/,/==/ p' eq1.log | grep "Q-surr"` +INIT_QSURR_BM="Q-surr. 1 1.0000 3.12 139.43" + +if [ "$INIT_QSURR" == "$INIT_QSURR_BM" ] +then echo -e "$OK" +else + echo -e "$FAILED" + echo "Initial Q-surr energy is: $INIT_QSURR" + echo "Should be: $INIT_QSURR_BM" +fi + +############################################################################### +# Testing restart consistency. Checking that the final total potential energy # +# in the preceeding run equals the potential energy in step 0 of the # +# subsequent run. # +# (Need not always be true, but in this case it is.) # +############################################################################### + +sed -n '/Energy summary at step 0/,/==/ p' dc{2..5}.log \ + | grep "SUM" > step0.tmp +sed -n '/FINAL Energy summary/,/==/ p' dc{1..4}.log \ + | grep "SUM" > final.tmp + +step=1 +paste -d' ' final.tmp step0.tmp | tr -s [:blank:] | \ +while read row +do + # Row example: + # --- + # SUM -8317.97 -10355.22 2037.26 SUM -8313.92 -10355.22 2041.30 + # SUM -8284.87 -10338.52 2053.65 SUM -8269.74 -10338.52 2068.78 + # --- ^^^^^^^^^ ^^^^^^^^^ + set $row + previous_pot=$3 + next_pot=$7 + + echo -n "Checking restart energy consistency, production step $step " + + if [ "$previous_pot" == "$next_pot" ] + then echo -e "$OK" + else echo -e "$FAIL" + fi + + (( step++ )) +done + +rm {final,step0}.tmp + +############################################################################### +# Checking ligand-surrounding energies. Produces a plot for gnuplot. There is # +# an upper and lower bound from the benchmark runs of what the energies are # +# expected to be. The further the simulation runs, the more random these # +# energies become. The compilation should reproduce the energies in the # +# first few steps and then fall somewhere in the ball park of the benchmark # +# bounds. (Benchmark bounds were generated from a 'trusted' version of # +# Q by taking the average +/- std dev from ten runs with different random # +# seeds. Hence this is a statistical figure of replicate reproducibility) # +############################################################################### + +echo -n "Checking that benchmark energies are present " + +if [ -e qsurr_benchmark.en ] +then echo -e "$OK" +else + echo -e "$FAILED" + echo "Could not locate benchmark energies. Skipping..." + exit 0 +fi + +echo -n "Extracting ligand-surrounding energies " + +echo '# This Qdyn Benchmark ' > this_qsurr.en +printf "# %10s %10s %10s %10s\n" "el" "vdw" "el" "vdw" >> this_qsurr.en +awk '/^Q-surr./ {printf "%10.2f %10.2f \n",$4,$5}' \ + eq{1..5}.log dc{1..5}.log | cat -n >> this_qsurr.en + +echo -e "$OK" + +echo -n "Preparing Gnuplot file 'energy_benchmark.plot' " + +cat < qsurr.plot +set multiplot layout 2,1 +set style line 1 lt 1 lc 1 lw 1 pt 6 +set style line 2 lt 1 lc 3 lw 1 pt 6 +set style line 3 lt 1 lc 5 lw 1 pt 6 + +set xlabel 'Simulation step' +set ylabel 'VdW energy [kcal/mol]' +set log x +set xrange [1:6000] +plot 'qsurr_benchmark.en' using 1:2 \ + notitle with lines ls 1, \ + 'qsurr_benchmark.en' using 1:3 \ + title 'Benchmark bounds' with lines ls 1, \ + 'this_qsurr.en' using 1:2 \ + title 'The present build' with lines ls 2 + +set ylabel 'El energy [kcal/mol]' +plot 'qsurr_benchmark.en' using 1:4 \ + notitle with lines ls 1, \ + 'qsurr_benchmark.en' using 1:5 \ + title 'Benchmark bounds' with lines ls 1, \ + 'this_qsurr.en' using 1:3 \ + title 'The present build' with lines ls 2 +EOF + +echo -e "$OK" + +echo -n "Checking if Gnuplot is installed on the system " + +if which /sw/bin/gnuplot >& /dev/null +then + echo -e "$OK" + echo "Launching Gnuplot..." + # /sw/bin/gnuplot -persist < qsurr.plot & + gnuplot -persist < qsurr.plot +else + echo -e "$FAILED" + echo "Gnuplot file qsurr.plot written." +fi + +exit 0 diff --git a/tests/test1/nc12/lig_w.fep b/tests/test1/nc12/lig_w.fep new file mode 100644 index 0000000..4434890 --- /dev/null +++ b/tests/test1/nc12/lig_w.fep @@ -0,0 +1,49 @@ +[FEP] +states 1 +[atoms] +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 +19 19 +20 20 +21 21 +22 22 +23 23 +24 24 +25 25 +26 26 +27 27 +28 28 +29 29 +30 30 +31 31 +32 32 +33 33 +34 34 +35 35 +36 36 +37 37 +38 38 +39 39 +40 40 +41 41 +42 42 +43 43 +44 44 +45 45 +46 46 diff --git a/tests/test1/nc12/lig_w.pdb b/tests/test1/nc12/lig_w.pdb new file mode 100644 index 0000000..9222dde --- /dev/null +++ b/tests/test1/nc12/lig_w.pdb @@ -0,0 +1,3397 @@ +ATOM 1 N1 LIG 1 14.157 4.397 -0.972 +ATOM 2 C2 LIG 1 12.973 3.895 -1.402 +ATOM 3 C3 LIG 1 12.074 4.946 -1.543 +ATOM 4 C4 LIG 1 12.746 6.108 -1.192 +ATOM 5 C5 LIG 1 12.105 7.355 -1.227 +ATOM 6 C6 LIG 1 10.756 7.400 -1.631 +ATOM 7 C7 LIG 1 10.052 6.221 -1.995 +ATOM 8 C8 LIG 1 10.729 4.976 -1.946 +ATOM 9 C9 LIG 1 8.695 6.291 -2.397 +ATOM 10 O10 LIG 1 8.016 7.299 -2.088 +ATOM 11 N11 LIG 1 8.149 5.289 -3.141 +ATOM 12 C12 LIG 1 6.874 5.218 -3.607 +ATOM 13 C13 LIG 1 6.681 4.675 -4.889 +ATOM 14 C14 LIG 1 5.389 4.539 -5.442 +ATOM 15 C15 LIG 1 4.282 4.952 -4.668 +ATOM 16 C16 LIG 1 4.442 5.486 -3.370 +ATOM 17 C17 LIG 1 5.749 5.607 -2.852 +ATOM 18 C18 LIG 1 3.319 5.883 -2.605 +ATOM 19 O19 LIG 1 3.444 6.326 -1.440 +ATOM 20 C20 LIG 1 5.210 3.999 -6.738 +ATOM 21 O21 LIG 1 4.072 3.873 -7.244 +ATOM 22 C22 LIG 1 14.042 5.744 -0.844 +ATOM 23 O23 LIG 1 14.950 6.527 -0.489 +ATOM 24 O24 LIG 1 12.725 2.689 -1.627 +ATOM 25 C25 LIG 1 15.341 3.637 -0.718 +ATOM 26 C26 LIG 1 15.683 3.612 0.718 +ATOM 27 C27 LIG 1 16.878 4.182 1.197 +ATOM 28 N28 LIG 1 17.169 4.142 2.522 +ATOM 29 C29 LIG 1 16.348 3.567 3.435 +ATOM 30 C30 LIG 1 15.143 2.982 3.016 +ATOM 31 C31 LIG 1 14.817 3.008 1.650 +ATOM 32 H32 LIG 1 12.602 8.209 -0.968 +ATOM 33 H33 LIG 1 10.285 8.306 -1.659 +ATOM 34 H34 LIG 1 10.256 4.105 -2.193 +ATOM 35 H35 LIG 1 8.744 4.571 -3.405 +ATOM 36 H36 LIG 1 7.497 4.379 -5.429 +ATOM 37 H37 LIG 1 3.340 4.859 -5.056 +ATOM 38 H38 LIG 1 5.887 5.978 -1.910 +ATOM 39 H39 LIG 1 15.207 2.606 -1.054 +ATOM 40 H40 LIG 1 16.159 4.068 -1.300 +ATOM 41 H41 LIG 1 17.529 4.630 0.551 +ATOM 42 H42 LIG 1 16.606 3.559 4.422 +ATOM 43 H43 LIG 1 14.515 2.546 3.691 +ATOM 44 H44 LIG 1 13.944 2.586 1.333 +ATOM 45 O45 LIG 1 2.153 5.803 -3.060 +ATOM 46 O46 LIG 1 6.186 3.623 -7.431 +ATOM 47 O HOH 2 -8.701 -1.220 -5.113 +ATOM 48 H1 HOH 2 -7.921 -1.477 -4.621 +ATOM 49 H2 HOH 2 -8.875 -1.962 -5.692 +ATOM 50 O HOH 3 -8.701 -1.220 -2.011 +ATOM 51 H1 HOH 3 -8.335 -1.836 -2.645 +ATOM 52 H2 HOH 3 -8.343 -1.500 -1.169 +ATOM 53 O HOH 4 -8.701 -1.220 1.091 +ATOM 54 H1 HOH 4 -8.866 -0.818 1.944 +ATOM 55 H2 HOH 4 -9.502 -1.059 0.592 +ATOM 56 O HOH 5 -8.701 1.882 -8.215 +ATOM 57 H1 HOH 5 -8.761 2.505 -7.491 +ATOM 58 H2 HOH 5 -7.944 1.338 -8.002 +ATOM 59 O HOH 6 -8.701 1.882 -5.113 +ATOM 60 H1 HOH 6 -9.001 2.598 -5.674 +ATOM 61 H2 HOH 6 -8.343 1.235 -5.720 +ATOM 62 O HOH 7 -8.701 1.882 -2.011 +ATOM 63 H1 HOH 7 -8.297 1.783 -1.149 +ATOM 64 H2 HOH 7 -8.312 1.186 -2.540 +ATOM 65 O HOH 8 -8.701 1.882 1.091 +ATOM 66 H1 HOH 8 -9.140 2.466 1.709 +ATOM 67 H2 HOH 8 -8.290 1.216 1.641 +ATOM 68 O HOH 9 -8.701 1.882 4.193 +ATOM 69 H1 HOH 9 -8.326 1.514 3.394 +ATOM 70 H2 HOH 9 -9.419 2.436 3.888 +ATOM 71 O HOH 10 -8.701 4.984 -8.215 +ATOM 72 H1 HOH 10 -9.434 4.372 -8.288 +ATOM 73 H2 HOH 10 -9.030 5.798 -8.595 +ATOM 74 O HOH 11 -8.701 4.984 -5.113 +ATOM 75 H1 HOH 11 -8.017 4.628 -5.679 +ATOM 76 H2 HOH 11 -8.276 5.702 -4.645 +ATOM 77 O HOH 12 -8.701 4.984 -2.011 +ATOM 78 H1 HOH 12 -8.862 5.851 -1.640 +ATOM 79 H2 HOH 12 -9.536 4.735 -2.408 +ATOM 80 O HOH 13 -8.701 4.984 1.091 +ATOM 81 H1 HOH 13 -9.081 4.201 0.693 +ATOM 82 H2 HOH 13 -8.183 5.381 0.391 +ATOM 83 O HOH 14 -8.701 4.984 4.193 +ATOM 84 H1 HOH 14 -8.264 4.729 5.005 +ATOM 85 H2 HOH 14 -9.593 5.208 4.460 +ATOM 86 O HOH 15 -8.701 8.086 -8.215 +ATOM 87 H1 HOH 15 -9.544 7.972 -8.655 +ATOM 88 H2 HOH 15 -8.082 7.590 -8.750 +ATOM 89 O HOH 16 -8.701 8.086 -5.113 +ATOM 90 H1 HOH 16 -9.056 8.553 -5.869 +ATOM 91 H2 HOH 16 -7.798 8.394 -5.042 +ATOM 92 O HOH 17 -8.701 8.086 -2.011 +ATOM 93 H1 HOH 17 -8.106 8.343 -2.715 +ATOM 94 H2 HOH 17 -8.594 8.765 -1.346 +ATOM 95 O HOH 18 -8.701 8.086 1.091 +ATOM 96 H1 HOH 18 -8.313 7.556 0.395 +ATOM 97 H2 HOH 18 -9.641 8.073 0.907 +ATOM 98 O HOH 19 -8.701 8.086 4.193 +ATOM 99 H1 HOH 19 -8.070 8.657 3.756 +ATOM 100 H2 HOH 19 -8.398 7.199 4.000 +ATOM 101 O HOH 20 -8.701 11.188 -5.113 +ATOM 102 H1 HOH 20 -7.987 11.816 -5.216 +ATOM 103 H2 HOH 20 -9.366 11.661 -4.612 +ATOM 104 O HOH 21 -8.701 11.188 -2.011 +ATOM 105 H1 HOH 21 -8.853 10.967 -1.092 +ATOM 106 H2 HOH 21 -9.578 11.254 -2.389 +ATOM 107 O HOH 22 -8.701 11.188 1.091 +ATOM 108 H1 HOH 22 -8.024 10.557 1.333 +ATOM 109 H2 HOH 22 -9.320 10.685 0.562 +ATOM 110 O HOH 23 -5.599 -7.424 -2.011 +ATOM 111 H1 HOH 23 -4.994 -6.732 -2.275 +ATOM 112 H2 HOH 23 -5.934 -7.778 -2.835 +ATOM 113 O HOH 24 -5.599 -4.322 -8.215 +ATOM 114 H1 HOH 24 -5.074 -4.723 -7.523 +ATOM 115 H2 HOH 24 -5.205 -4.637 -9.028 +ATOM 116 O HOH 25 -5.599 -4.322 -5.113 +ATOM 117 H1 HOH 25 -6.116 -3.946 -4.400 +ATOM 118 H2 HOH 25 -6.064 -4.062 -5.908 +ATOM 119 O HOH 26 -5.599 -4.322 -2.011 +ATOM 120 H1 HOH 26 -5.032 -4.807 -1.412 +ATOM 121 H2 HOH 26 -4.998 -3.799 -2.540 +ATOM 122 O HOH 27 -5.599 -4.322 1.091 +ATOM 123 H1 HOH 27 -5.397 -3.708 0.386 +ATOM 124 H2 HOH 27 -6.270 -4.898 0.723 +ATOM 125 O HOH 28 -5.599 -4.322 4.193 +ATOM 126 H1 HOH 28 -4.827 -4.358 4.757 +ATOM 127 H2 HOH 28 -6.065 -3.535 4.474 +ATOM 128 O HOH 29 -5.599 -1.220 -11.317 +ATOM 129 H1 HOH 29 -6.199 -1.901 -11.014 +ATOM 130 H2 HOH 29 -6.073 -0.401 -11.173 +ATOM 131 O HOH 30 -5.599 -1.220 -8.215 +ATOM 132 H1 HOH 30 -5.765 -1.136 -7.276 +ATOM 133 H2 HOH 30 -5.314 -2.126 -8.329 +ATOM 134 O HOH 31 -5.599 -1.220 -5.113 +ATOM 135 H1 HOH 31 -6.452 -0.889 -5.395 +ATOM 136 H2 HOH 31 -5.806 -1.938 -4.515 +ATOM 137 O HOH 32 -5.599 -1.220 -2.011 +ATOM 138 H1 HOH 32 -5.648 -0.408 -1.507 +ATOM 139 H2 HOH 32 -6.133 -1.053 -2.787 +ATOM 140 O HOH 33 -5.599 -1.220 1.091 +ATOM 141 H1 HOH 33 -5.246 -1.931 1.626 +ATOM 142 H2 HOH 33 -5.162 -1.317 0.246 +ATOM 143 O HOH 34 -5.599 -1.220 4.193 +ATOM 144 H1 HOH 34 -5.055 -1.920 3.833 +ATOM 145 H2 HOH 34 -5.029 -0.769 4.815 +ATOM 146 O HOH 35 -5.599 -1.220 7.295 +ATOM 147 H1 HOH 35 -5.791 -1.920 6.672 +ATOM 148 H2 HOH 35 -4.941 -1.594 7.880 +ATOM 149 O HOH 36 -5.599 1.882 -11.317 +ATOM 150 H1 HOH 36 -5.292 2.629 -10.805 +ATOM 151 H2 HOH 36 -5.516 2.165 -12.228 +ATOM 152 O HOH 37 -5.599 1.882 -8.215 +ATOM 153 H1 HOH 37 -5.766 1.300 -7.474 +ATOM 154 H2 HOH 37 -6.469 2.155 -8.506 +ATOM 155 O HOH 38 -5.599 1.882 -5.113 +ATOM 156 H1 HOH 38 -6.203 2.449 -4.633 +ATOM 157 H2 HOH 38 -4.737 2.269 -4.964 +ATOM 158 O HOH 39 -5.599 1.882 -2.011 +ATOM 159 H1 HOH 39 -5.584 1.179 -1.362 +ATOM 160 H2 HOH 39 -4.699 1.931 -2.333 +ATOM 161 O HOH 40 -5.599 1.882 1.091 +ATOM 162 H1 HOH 40 -6.090 1.445 0.395 +ATOM 163 H2 HOH 40 -6.131 2.644 1.318 +ATOM 164 O HOH 41 -5.599 1.882 4.193 +ATOM 165 H1 HOH 41 -5.011 2.327 3.584 +ATOM 166 H2 HOH 41 -6.423 1.797 3.713 +ATOM 167 O HOH 42 -5.599 1.882 7.295 +ATOM 168 H1 HOH 42 -5.865 2.437 6.562 +ATOM 169 H2 HOH 42 -6.208 1.144 7.270 +ATOM 170 O HOH 43 -5.599 4.984 -14.419 +ATOM 171 H1 HOH 43 -4.919 4.520 -13.932 +ATOM 172 H2 HOH 43 -5.767 5.773 -13.905 +ATOM 173 O HOH 44 -5.599 4.984 -11.317 +ATOM 174 H1 HOH 44 -6.037 5.824 -11.181 +ATOM 175 H2 HOH 44 -5.685 4.819 -12.256 +ATOM 176 O HOH 45 -5.599 4.984 -8.215 +ATOM 177 H1 HOH 45 -5.559 5.916 -8.428 +ATOM 178 H2 HOH 45 -5.972 4.955 -7.334 +ATOM 179 O HOH 46 -5.599 4.984 -5.113 +ATOM 180 H1 HOH 46 -6.331 4.921 -4.500 +ATOM 181 H2 HOH 46 -5.387 5.917 -5.138 +ATOM 182 O HOH 47 -5.599 4.984 -2.011 +ATOM 183 H1 HOH 47 -5.033 4.229 -2.167 +ATOM 184 H2 HOH 47 -6.484 4.619 -1.984 +ATOM 185 O HOH 48 -5.599 4.984 1.091 +ATOM 186 H1 HOH 48 -5.962 5.699 1.613 +ATOM 187 H2 HOH 48 -5.794 4.195 1.597 +ATOM 188 O HOH 49 -5.599 4.984 4.193 +ATOM 189 H1 HOH 49 -5.606 4.148 4.660 +ATOM 190 H2 HOH 49 -4.981 4.853 3.475 +ATOM 191 O HOH 50 -5.599 4.984 7.295 +ATOM 192 H1 HOH 50 -5.197 5.637 6.723 +ATOM 193 H2 HOH 50 -4.894 4.712 7.882 +ATOM 194 O HOH 51 -5.599 4.984 10.397 +ATOM 195 H1 HOH 51 -5.309 4.664 9.543 +ATOM 196 H2 HOH 51 -5.139 4.432 11.030 +ATOM 197 O HOH 52 -5.599 8.086 -11.317 +ATOM 198 H1 HOH 52 -6.407 7.966 -11.816 +ATOM 199 H2 HOH 52 -5.122 7.265 -11.432 +ATOM 200 O HOH 53 -5.599 8.086 -8.215 +ATOM 201 H1 HOH 53 -5.785 7.147 -8.197 +ATOM 202 H2 HOH 53 -6.124 8.419 -8.943 +ATOM 203 O HOH 54 -5.599 8.086 -5.113 +ATOM 204 H1 HOH 54 -6.422 8.314 -5.545 +ATOM 205 H2 HOH 54 -5.419 7.191 -5.398 +ATOM 206 O HOH 55 -5.599 8.086 -2.011 +ATOM 207 H1 HOH 55 -5.939 8.782 -1.449 +ATOM 208 H2 HOH 55 -6.321 7.462 -2.083 +ATOM 209 O HOH 56 -5.599 8.086 1.091 +ATOM 210 H1 HOH 56 -5.410 8.879 1.593 +ATOM 211 H2 HOH 56 -5.417 8.328 0.183 +ATOM 212 O HOH 57 -5.599 8.086 4.193 +ATOM 213 H1 HOH 57 -4.923 7.544 3.788 +ATOM 214 H2 HOH 57 -6.424 7.679 3.928 +ATOM 215 O HOH 58 -5.599 8.086 7.295 +ATOM 216 H1 HOH 58 -6.012 7.787 6.485 +ATOM 217 H2 HOH 58 -5.970 8.955 7.447 +ATOM 218 O HOH 59 -5.599 11.188 -11.317 +ATOM 219 H1 HOH 59 -6.313 10.856 -11.862 +ATOM 220 H2 HOH 59 -5.125 10.405 -11.040 +ATOM 221 O HOH 60 -5.599 11.188 -8.215 +ATOM 222 H1 HOH 60 -6.106 11.293 -7.410 +ATOM 223 H2 HOH 60 -6.189 11.481 -8.909 +ATOM 224 O HOH 61 -5.599 11.188 -5.113 +ATOM 225 H1 HOH 61 -6.189 10.751 -5.727 +ATOM 226 H2 HOH 61 -5.083 10.479 -4.731 +ATOM 227 O HOH 62 -5.599 11.188 -2.011 +ATOM 228 H1 HOH 62 -5.022 10.586 -2.480 +ATOM 229 H2 HOH 62 -6.481 10.865 -2.193 +ATOM 230 O HOH 63 -5.599 11.188 1.091 +ATOM 231 H1 HOH 63 -6.429 10.956 1.508 +ATOM 232 H2 HOH 63 -5.492 12.121 1.275 +ATOM 233 O HOH 64 -5.599 11.188 4.193 +ATOM 234 H1 HOH 64 -5.107 11.984 3.992 +ATOM 235 H2 HOH 64 -5.566 11.120 5.147 +ATOM 236 O HOH 65 -5.599 11.188 7.295 +ATOM 237 H1 HOH 65 -5.171 11.873 6.783 +ATOM 238 H2 HOH 65 -5.846 11.619 8.113 +ATOM 239 O HOH 66 -5.599 14.290 -8.215 +ATOM 240 H1 HOH 66 -4.741 14.710 -8.168 +ATOM 241 H2 HOH 66 -6.179 14.874 -7.727 +ATOM 242 O HOH 67 -5.599 14.290 -5.113 +ATOM 243 H1 HOH 67 -4.989 13.740 -5.604 +ATOM 244 H2 HOH 67 -5.049 14.757 -4.484 +ATOM 245 O HOH 68 -5.599 14.290 -2.011 +ATOM 246 H1 HOH 68 -5.027 14.881 -1.522 +ATOM 247 H2 HOH 68 -5.721 14.719 -2.858 +ATOM 248 O HOH 69 -5.599 14.290 1.091 +ATOM 249 H1 HOH 69 -5.154 14.298 0.244 +ATOM 250 H2 HOH 69 -6.510 14.499 0.885 +ATOM 251 O HOH 70 -5.599 14.290 4.193 +ATOM 252 H1 HOH 70 -6.354 13.896 3.757 +ATOM 253 H2 HOH 70 -4.847 13.801 3.861 +ATOM 254 O HOH 71 -5.599 17.392 -2.011 +ATOM 255 H1 HOH 71 -5.243 18.235 -2.293 +ATOM 256 H2 HOH 71 -5.762 17.502 -1.074 +ATOM 257 O HOH 72 -2.497 -10.526 -2.011 +ATOM 258 H1 HOH 72 -2.383 -9.937 -1.266 +ATOM 259 H2 HOH 72 -2.759 -11.359 -1.620 +ATOM 260 O HOH 73 -2.497 -7.424 -11.317 +ATOM 261 H1 HOH 73 -3.180 -7.892 -11.798 +ATOM 262 H2 HOH 73 -1.683 -7.851 -11.582 +ATOM 263 O HOH 74 -2.497 -7.424 -8.215 +ATOM 264 H1 HOH 74 -1.587 -7.663 -8.390 +ATOM 265 H2 HOH 74 -2.468 -6.970 -7.374 +ATOM 266 O HOH 75 -2.497 -7.424 -5.113 +ATOM 267 H1 HOH 75 -3.078 -7.166 -4.398 +ATOM 268 H2 HOH 75 -3.075 -7.839 -5.753 +ATOM 269 O HOH 76 -2.497 -7.424 -2.011 +ATOM 270 H1 HOH 76 -3.231 -7.839 -2.465 +ATOM 271 H2 HOH 76 -2.895 -6.705 -1.520 +ATOM 272 O HOH 77 -2.497 -7.424 1.091 +ATOM 273 H1 HOH 77 -2.690 -7.074 0.221 +ATOM 274 H2 HOH 77 -2.930 -8.278 1.107 +ATOM 275 O HOH 78 -2.497 -7.424 4.193 +ATOM 276 H1 HOH 78 -2.994 -8.053 4.716 +ATOM 277 H2 HOH 78 -3.043 -6.638 4.180 +ATOM 278 O HOH 79 -2.497 -7.424 7.295 +ATOM 279 H1 HOH 79 -2.769 -6.567 7.622 +ATOM 280 H2 HOH 79 -1.618 -7.549 7.652 +ATOM 281 O HOH 80 -2.497 -4.322 -14.419 +ATOM 282 H1 HOH 80 -1.777 -3.768 -14.120 +ATOM 283 H2 HOH 80 -3.212 -4.136 -13.811 +ATOM 284 O HOH 81 -2.497 -4.322 -11.317 +ATOM 285 H1 HOH 81 -2.279 -3.840 -10.520 +ATOM 286 H2 HOH 81 -3.454 -4.315 -11.347 +ATOM 287 O HOH 82 -2.497 -4.322 -8.215 +ATOM 288 H1 HOH 82 -2.264 -3.946 -7.367 +ATOM 289 H2 HOH 82 -1.703 -4.236 -8.742 +ATOM 290 O HOH 83 -2.497 -4.322 -5.113 +ATOM 291 H1 HOH 83 -1.640 -4.518 -5.490 +ATOM 292 H2 HOH 83 -2.592 -4.946 -4.394 +ATOM 293 O HOH 84 -2.497 -4.322 -2.011 +ATOM 294 H1 HOH 84 -3.397 -4.576 -1.806 +ATOM 295 H2 HOH 84 -2.156 -3.966 -1.191 +ATOM 296 O HOH 85 -2.497 -4.322 1.091 +ATOM 297 H1 HOH 85 -2.124 -4.361 1.972 +ATOM 298 H2 HOH 85 -2.592 -5.238 0.830 +ATOM 299 O HOH 86 -2.497 -4.322 4.193 +ATOM 300 H1 HOH 86 -1.745 -4.779 3.818 +ATOM 301 H2 HOH 86 -2.131 -3.807 4.912 +ATOM 302 O HOH 87 -2.497 -4.322 7.295 +ATOM 303 H1 HOH 87 -3.054 -3.545 7.334 +ATOM 304 H2 HOH 87 -1.690 -4.019 6.881 +ATOM 305 O HOH 88 -2.497 -4.322 10.397 +ATOM 306 H1 HOH 88 -3.007 -4.881 10.984 +ATOM 307 H2 HOH 88 -1.621 -4.308 10.781 +ATOM 308 O HOH 89 -2.497 -1.220 -14.419 +ATOM 309 H1 HOH 89 -2.369 -0.628 -13.679 +ATOM 310 H2 HOH 89 -3.364 -1.600 -14.275 +ATOM 311 O HOH 90 -2.497 -1.220 -11.317 +ATOM 312 H1 HOH 90 -2.840 -1.864 -10.698 +ATOM 313 H2 HOH 90 -1.878 -0.701 -10.805 +ATOM 314 O HOH 91 -2.497 -1.220 -8.215 +ATOM 315 H1 HOH 91 -1.947 -0.711 -8.811 +ATOM 316 H2 HOH 91 -2.071 -2.076 -8.167 +ATOM 317 O HOH 92 -2.497 -1.220 -5.113 +ATOM 318 H1 HOH 92 -1.836 -1.627 -4.554 +ATOM 319 H2 HOH 92 -3.171 -1.892 -5.215 +ATOM 320 O HOH 93 -2.497 -1.220 -2.011 +ATOM 321 H1 HOH 93 -1.806 -1.710 -2.457 +ATOM 322 H2 HOH 93 -2.037 -0.515 -1.557 +ATOM 323 O HOH 94 -2.497 -1.220 1.091 +ATOM 324 H1 HOH 94 -2.141 -1.611 0.294 +ATOM 325 H2 HOH 94 -1.727 -0.986 1.608 +ATOM 326 O HOH 95 -2.497 -1.220 4.193 +ATOM 327 H1 HOH 95 -2.519 -0.290 4.418 +ATOM 328 H2 HOH 95 -2.436 -1.670 5.036 +ATOM 329 O HOH 96 -2.497 -1.220 7.295 +ATOM 330 H1 HOH 96 -1.949 -1.850 7.763 +ATOM 331 H2 HOH 96 -3.119 -1.759 6.807 +ATOM 332 O HOH 97 -2.497 -1.220 10.397 +ATOM 333 H1 HOH 97 -2.258 -1.946 10.973 +ATOM 334 H2 HOH 97 -1.661 -0.884 10.075 +ATOM 335 O HOH 98 -2.497 1.882 -14.419 +ATOM 336 H1 HOH 98 -2.200 1.416 -13.638 +ATOM 337 H2 HOH 98 -3.451 1.888 -14.346 +ATOM 338 O HOH 99 -2.497 1.882 -11.317 +ATOM 339 H1 HOH 99 -1.644 1.458 -11.223 +ATOM 340 H2 HOH 99 -3.096 1.330 -10.814 +ATOM 341 O HOH 100 -2.497 1.882 -8.215 +ATOM 342 H1 HOH 100 -2.090 1.341 -7.539 +ATOM 343 H2 HOH 100 -3.104 1.291 -8.662 +ATOM 344 O HOH 101 -2.497 1.882 -5.113 +ATOM 345 H1 HOH 101 -2.937 1.045 -5.263 +ATOM 346 H2 HOH 101 -1.597 1.644 -4.893 +ATOM 347 O HOH 102 -2.497 1.882 -2.011 +ATOM 348 H1 HOH 102 -2.397 2.644 -1.441 +ATOM 349 H2 HOH 102 -2.833 1.194 -1.436 +ATOM 350 O HOH 103 -2.497 1.882 1.091 +ATOM 351 H1 HOH 103 -2.924 1.076 0.801 +ATOM 352 H2 HOH 103 -1.805 1.588 1.682 +ATOM 353 O HOH 104 -2.497 1.882 4.193 +ATOM 354 H1 HOH 104 -2.592 2.378 3.380 +ATOM 355 H2 HOH 104 -2.302 0.990 3.908 +ATOM 356 O HOH 105 -2.497 1.882 7.295 +ATOM 357 H1 HOH 105 -3.394 1.571 7.420 +ATOM 358 H2 HOH 105 -1.975 1.359 7.903 +ATOM 359 O HOH 106 -2.497 1.882 10.397 +ATOM 360 H1 HOH 106 -2.240 2.802 10.453 +ATOM 361 H2 HOH 106 -1.703 1.427 10.118 +ATOM 362 O HOH 107 -2.497 4.984 -17.521 +ATOM 363 H1 HOH 107 -1.879 5.633 -17.856 +ATOM 364 H2 HOH 107 -2.237 4.165 -17.943 +ATOM 365 O HOH 108 -2.497 4.984 -14.419 +ATOM 366 H1 HOH 108 -2.144 4.932 -15.307 +ATOM 367 H2 HOH 108 -2.756 5.900 -14.317 +ATOM 368 O HOH 109 -2.497 4.984 -11.317 +ATOM 369 H1 HOH 109 -3.298 5.255 -10.869 +ATOM 370 H2 HOH 109 -2.755 4.215 -11.825 +ATOM 371 O HOH 110 -2.497 4.984 -8.215 +ATOM 372 H1 HOH 110 -2.108 5.505 -7.513 +ATOM 373 H2 HOH 110 -2.788 4.180 -7.785 +ATOM 374 O HOH 111 -2.497 4.984 -5.113 +ATOM 375 H1 HOH 111 -2.671 4.113 -5.470 +ATOM 376 H2 HOH 111 -3.053 5.569 -5.628 +ATOM 377 O HOH 112 -2.497 4.984 -2.011 +ATOM 378 H1 HOH 112 -1.796 4.527 -2.476 +ATOM 379 H2 HOH 112 -2.523 5.853 -2.411 +ATOM 380 O HOH 113 -2.497 4.984 1.091 +ATOM 381 H1 HOH 113 -2.532 5.859 0.705 +ATOM 382 H2 HOH 113 -2.989 5.063 1.908 +ATOM 383 O HOH 114 -2.497 4.984 4.193 +ATOM 384 H1 HOH 114 -2.109 5.610 4.803 +ATOM 385 H2 HOH 114 -1.797 4.791 3.570 +ATOM 386 O HOH 115 -2.497 4.984 7.295 +ATOM 387 H1 HOH 115 -3.009 4.378 7.831 +ATOM 388 H2 HOH 115 -1.995 4.420 6.708 +ATOM 389 O HOH 116 -2.497 4.984 10.397 +ATOM 390 H1 HOH 116 -1.747 4.674 10.904 +ATOM 391 H2 HOH 116 -3.210 4.393 10.639 +ATOM 392 O HOH 117 -2.497 4.984 13.499 +ATOM 393 H1 HOH 117 -3.232 4.753 14.067 +ATOM 394 H2 HOH 117 -2.649 5.901 13.271 +ATOM 395 O HOH 118 -2.497 8.086 -14.419 +ATOM 396 H1 HOH 118 -2.944 7.926 -15.250 +ATOM 397 H2 HOH 118 -2.490 7.234 -13.983 +ATOM 398 O HOH 119 -2.497 8.086 -11.317 +ATOM 399 H1 HOH 119 -2.420 9.036 -11.405 +ATOM 400 H2 HOH 119 -1.896 7.735 -11.973 +ATOM 401 O HOH 120 -2.497 8.086 -8.215 +ATOM 402 H1 HOH 120 -1.831 7.620 -7.711 +ATOM 403 H2 HOH 120 -2.806 8.774 -7.626 +ATOM 404 O HOH 121 -2.497 8.086 -5.113 +ATOM 405 H1 HOH 121 -3.310 8.492 -4.813 +ATOM 406 H2 HOH 121 -2.301 7.424 -4.451 +ATOM 407 O HOH 122 -2.497 8.086 -2.011 +ATOM 408 H1 HOH 122 -2.479 7.132 -2.088 +ATOM 409 H2 HOH 122 -2.757 8.248 -1.104 +ATOM 410 O HOH 123 -2.497 8.086 1.091 +ATOM 411 H1 HOH 123 -1.961 7.861 1.851 +ATOM 412 H2 HOH 123 -1.865 8.314 0.410 +ATOM 413 O HOH 124 -2.497 8.086 4.193 +ATOM 414 H1 HOH 124 -1.897 8.827 4.116 +ATOM 415 H2 HOH 124 -3.119 8.205 3.475 +ATOM 416 O HOH 125 -2.497 8.086 7.295 +ATOM 417 H1 HOH 125 -3.005 8.893 7.374 +ATOM 418 H2 HOH 125 -1.933 8.230 6.536 +ATOM 419 O HOH 126 -2.497 8.086 10.397 +ATOM 420 H1 HOH 126 -1.656 8.518 10.546 +ATOM 421 H2 HOH 126 -2.378 7.202 10.743 +ATOM 422 O HOH 127 -2.497 11.188 -14.419 +ATOM 423 H1 HOH 127 -2.945 11.667 -15.116 +ATOM 424 H2 HOH 127 -2.621 11.729 -13.639 +ATOM 425 O HOH 128 -2.497 11.188 -11.317 +ATOM 426 H1 HOH 128 -2.100 10.320 -11.248 +ATOM 427 H2 HOH 128 -1.815 11.789 -11.018 +ATOM 428 O HOH 129 -2.497 11.188 -8.215 +ATOM 429 H1 HOH 129 -1.923 11.527 -7.529 +ATOM 430 H2 HOH 129 -2.754 10.320 -7.906 +ATOM 431 O HOH 130 -2.497 11.188 -5.113 +ATOM 432 H1 HOH 130 -2.522 10.299 -4.760 +ATOM 433 H2 HOH 130 -1.985 11.686 -4.476 +ATOM 434 O HOH 131 -2.497 11.188 -2.011 +ATOM 435 H1 HOH 131 -3.066 11.679 -1.417 +ATOM 436 H2 HOH 131 -1.914 10.697 -1.433 +ATOM 437 O HOH 132 -2.497 11.188 1.091 +ATOM 438 H1 HOH 132 -2.362 11.550 1.967 +ATOM 439 H2 HOH 132 -1.614 11.066 0.744 +ATOM 440 O HOH 133 -2.497 11.188 4.193 +ATOM 441 H1 HOH 133 -3.044 10.678 3.596 +ATOM 442 H2 HOH 133 -1.700 10.668 4.294 +ATOM 443 O HOH 134 -2.497 11.188 7.295 +ATOM 444 H1 HOH 134 -2.219 11.329 8.200 +ATOM 445 H2 HOH 134 -3.077 10.428 7.338 +ATOM 446 O HOH 135 -2.497 11.188 10.397 +ATOM 447 H1 HOH 135 -1.560 11.353 10.495 +ATOM 448 H2 HOH 135 -2.580 10.778 9.537 +ATOM 449 O HOH 136 -2.497 14.290 -14.419 +ATOM 450 H1 HOH 136 -1.797 14.028 -13.822 +ATOM 451 H2 HOH 136 -3.300 14.176 -13.911 +ATOM 452 O HOH 137 -2.497 14.290 -11.317 +ATOM 453 H1 HOH 137 -2.352 14.337 -10.372 +ATOM 454 H2 HOH 137 -1.734 14.724 -11.699 +ATOM 455 O HOH 138 -2.497 14.290 -8.215 +ATOM 456 H1 HOH 138 -3.009 13.633 -7.744 +ATOM 457 H2 HOH 138 -2.916 14.351 -9.073 +ATOM 458 O HOH 139 -2.497 14.290 -5.113 +ATOM 459 H1 HOH 139 -1.956 14.329 -4.325 +ATOM 460 H2 HOH 139 -2.208 13.497 -5.563 +ATOM 461 O HOH 140 -2.497 14.290 -2.011 +ATOM 462 H1 HOH 140 -3.425 14.494 -2.130 +ATOM 463 H2 HOH 140 -2.271 14.684 -1.169 +ATOM 464 O HOH 141 -2.497 14.290 1.091 +ATOM 465 H1 HOH 141 -1.787 13.650 1.053 +ATOM 466 H2 HOH 141 -2.787 14.274 2.003 +ATOM 467 O HOH 142 -2.497 14.290 4.193 +ATOM 468 H1 HOH 142 -3.178 14.019 3.577 +ATOM 469 H2 HOH 142 -2.536 13.640 4.895 +ATOM 470 O HOH 143 -2.497 14.290 7.295 +ATOM 471 H1 HOH 143 -3.270 14.442 7.839 +ATOM 472 H2 HOH 143 -2.169 15.166 7.093 +ATOM 473 O HOH 144 -2.497 14.290 10.397 +ATOM 474 H1 HOH 144 -1.558 14.328 10.216 +ATOM 475 H2 HOH 144 -2.570 13.728 11.168 +ATOM 476 O HOH 145 -2.497 17.392 -11.317 +ATOM 477 H1 HOH 145 -1.575 17.536 -11.528 +ATOM 478 H2 HOH 145 -2.483 16.753 -10.606 +ATOM 479 O HOH 146 -2.497 17.392 -8.215 +ATOM 480 H1 HOH 146 -1.774 16.774 -8.319 +ATOM 481 H2 HOH 146 -2.761 17.301 -7.300 +ATOM 482 O HOH 147 -2.497 17.392 -5.113 +ATOM 483 H1 HOH 147 -1.800 17.844 -5.589 +ATOM 484 H2 HOH 147 -2.161 17.303 -4.222 +ATOM 485 O HOH 148 -2.497 17.392 -2.011 +ATOM 486 H1 HOH 148 -2.619 17.128 -1.099 +ATOM 487 H2 HOH 148 -2.323 18.332 -1.967 +ATOM 488 O HOH 149 -2.497 17.392 1.091 +ATOM 489 H1 HOH 149 -2.916 16.811 1.726 +ATOM 490 H2 HOH 149 -1.944 16.815 0.565 +ATOM 491 O HOH 150 -2.497 17.392 4.193 +ATOM 492 H1 HOH 150 -3.336 17.428 3.734 +ATOM 493 H2 HOH 150 -2.056 16.626 3.827 +ATOM 494 O HOH 151 -2.497 17.392 7.295 +ATOM 495 H1 HOH 151 -1.892 18.110 7.110 +ATOM 496 H2 HOH 151 -2.929 17.647 8.110 +ATOM 497 O HOH 152 -2.497 20.494 -2.011 +ATOM 498 H1 HOH 152 -1.860 21.004 -2.511 +ATOM 499 H2 HOH 152 -3.337 20.685 -2.429 +ATOM 500 O HOH 153 0.605 -10.526 -8.215 +ATOM 501 H1 HOH 153 0.344 -9.806 -7.642 +ATOM 502 H2 HOH 153 0.025 -10.452 -8.973 +ATOM 503 O HOH 154 0.605 -10.526 -5.113 +ATOM 504 H1 HOH 154 0.175 -10.915 -4.352 +ATOM 505 H2 HOH 154 0.271 -9.630 -5.145 +ATOM 506 O HOH 155 0.605 -10.526 -2.011 +ATOM 507 H1 HOH 155 0.870 -11.377 -1.663 +ATOM 508 H2 HOH 155 1.404 -10.162 -2.390 +ATOM 509 O HOH 156 0.605 -10.526 1.091 +ATOM 510 H1 HOH 156 0.606 -11.418 1.438 +ATOM 511 H2 HOH 156 0.290 -10.619 0.192 +ATOM 512 O HOH 157 0.605 -10.526 4.193 +ATOM 513 H1 HOH 157 0.999 -11.156 4.797 +ATOM 514 H2 HOH 157 -0.263 -10.354 4.558 +ATOM 515 O HOH 158 0.605 -7.424 -14.419 +ATOM 516 H1 HOH 158 1.058 -8.020 -15.016 +ATOM 517 H2 HOH 158 0.216 -7.997 -13.758 +ATOM 518 O HOH 159 0.605 -7.424 -11.317 +ATOM 519 H1 HOH 159 0.695 -6.860 -10.549 +ATOM 520 H2 HOH 159 -0.120 -7.042 -11.811 +ATOM 521 O HOH 160 0.605 -7.424 -8.215 +ATOM 522 H1 HOH 160 1.016 -7.078 -7.424 +ATOM 523 H2 HOH 160 0.008 -6.731 -8.498 +ATOM 524 O HOH 161 0.605 -7.424 -5.113 +ATOM 525 H1 HOH 161 -0.325 -7.243 -4.976 +ATOM 526 H2 HOH 161 0.851 -7.984 -4.377 +ATOM 527 O HOH 162 0.605 -7.424 -2.011 +ATOM 528 H1 HOH 162 0.805 -8.007 -1.279 +ATOM 529 H2 HOH 162 -0.213 -6.996 -1.759 +ATOM 530 O HOH 163 0.605 -7.424 1.091 +ATOM 531 H1 HOH 163 0.937 -6.800 1.736 +ATOM 532 H2 HOH 163 -0.294 -7.141 0.924 +ATOM 533 O HOH 164 0.605 -7.424 4.193 +ATOM 534 H1 HOH 164 -0.051 -8.060 3.908 +ATOM 535 H2 HOH 164 0.680 -7.565 5.137 +ATOM 536 O HOH 165 0.605 -7.424 7.295 +ATOM 537 H1 HOH 165 0.243 -6.629 6.904 +ATOM 538 H2 HOH 165 -0.005 -7.644 7.999 +ATOM 539 O HOH 166 0.605 -7.424 10.397 +ATOM 540 H1 HOH 166 0.186 -7.260 11.242 +ATOM 541 H2 HOH 166 0.918 -8.327 10.456 +ATOM 542 O HOH 167 0.605 -4.322 -14.419 +ATOM 543 H1 HOH 167 1.543 -4.489 -14.331 +ATOM 544 H2 HOH 167 0.417 -3.651 -13.764 +ATOM 545 O HOH 168 0.605 -4.322 -11.317 +ATOM 546 H1 HOH 168 0.573 -5.237 -11.038 +ATOM 547 H2 HOH 168 0.639 -4.364 -12.273 +ATOM 548 O HOH 169 0.605 -4.322 -8.215 +ATOM 549 H1 HOH 169 0.029 -3.563 -8.127 +ATOM 550 H2 HOH 169 0.390 -4.874 -7.463 +ATOM 551 O HOH 170 0.605 -4.322 -5.113 +ATOM 552 H1 HOH 170 -0.080 -4.268 -4.447 +ATOM 553 H2 HOH 170 1.257 -4.914 -4.739 +ATOM 554 O HOH 171 0.605 -4.322 -2.011 +ATOM 555 H1 HOH 171 1.101 -3.560 -1.713 +ATOM 556 H2 HOH 171 -0.104 -3.955 -2.538 +ATOM 557 O HOH 172 0.605 -4.322 1.091 +ATOM 558 H1 HOH 172 0.807 -3.633 0.459 +ATOM 559 H2 HOH 172 0.239 -5.032 0.563 +ATOM 560 O HOH 173 0.605 -4.322 4.193 +ATOM 561 H1 HOH 173 0.814 -4.126 5.106 +ATOM 562 H2 HOH 173 -0.352 -4.337 4.164 +ATOM 563 O HOH 174 0.605 -4.322 7.295 +ATOM 564 H1 HOH 174 0.577 -3.628 7.953 +ATOM 565 H2 HOH 174 0.699 -3.860 6.463 +ATOM 566 O HOH 175 0.605 -4.322 10.397 +ATOM 567 H1 HOH 175 1.388 -4.845 10.570 +ATOM 568 H2 HOH 175 0.075 -4.416 11.189 +ATOM 569 O HOH 176 0.605 -1.220 -17.521 +ATOM 570 H1 HOH 176 0.894 -1.960 -18.055 +ATOM 571 H2 HOH 176 0.544 -1.574 -16.634 +ATOM 572 O HOH 177 0.605 -1.220 -14.419 +ATOM 573 H1 HOH 177 1.328 -1.467 -13.844 +ATOM 574 H2 HOH 177 -0.101 -1.824 -14.190 +ATOM 575 O HOH 178 0.605 -1.220 -11.317 +ATOM 576 H1 HOH 178 -0.119 -1.766 -11.012 +ATOM 577 H2 HOH 178 1.361 -1.520 -10.813 +ATOM 578 O HOH 179 0.605 -1.220 -8.215 +ATOM 579 H1 HOH 179 1.356 -0.631 -8.153 +ATOM 580 H2 HOH 179 -0.148 -0.674 -7.987 +ATOM 581 O HOH 180 0.605 -1.220 -5.113 +ATOM 582 H1 HOH 180 -0.129 -1.197 -4.499 +ATOM 583 H2 HOH 180 1.169 -0.497 -4.840 +ATOM 584 O HOH 181 0.605 -1.220 -2.011 +ATOM 585 H1 HOH 181 0.376 -0.394 -2.436 +ATOM 586 H2 HOH 181 1.498 -1.088 -1.693 +ATOM 587 O HOH 182 0.605 -1.220 1.091 +ATOM 588 H1 HOH 182 -0.043 -0.653 0.672 +ATOM 589 H2 HOH 182 0.103 -1.726 1.730 +ATOM 590 O HOH 183 0.605 -1.220 4.193 +ATOM 591 H1 HOH 183 0.115 -1.297 3.375 +ATOM 592 H2 HOH 183 1.509 -1.068 3.918 +ATOM 593 O HOH 184 0.605 -1.220 7.295 +ATOM 594 H1 HOH 184 0.731 -0.482 6.699 +ATOM 595 H2 HOH 184 0.061 -0.868 8.000 +ATOM 596 O HOH 185 0.605 -1.220 10.397 +ATOM 597 H1 HOH 185 1.210 -1.310 9.661 +ATOM 598 H2 HOH 185 1.079 -1.585 11.144 +ATOM 599 O HOH 186 0.605 -1.220 13.499 +ATOM 600 H1 HOH 186 0.867 -1.921 14.096 +ATOM 601 H2 HOH 186 1.285 -1.210 12.826 +ATOM 602 O HOH 187 0.605 1.882 -17.521 +ATOM 603 H1 HOH 187 0.595 0.948 -17.313 +ATOM 604 H2 HOH 187 -0.022 1.975 -18.238 +ATOM 605 O HOH 188 0.605 1.882 -14.419 +ATOM 606 H1 HOH 188 0.943 1.328 -15.123 +ATOM 607 H2 HOH 188 0.857 2.770 -14.671 +ATOM 608 O HOH 189 0.605 1.882 -11.317 +ATOM 609 H1 HOH 189 -0.027 1.204 -11.076 +ATOM 610 H2 HOH 189 0.335 2.651 -10.815 +ATOM 611 O HOH 190 0.605 1.882 -8.215 +ATOM 612 H1 HOH 190 0.508 2.461 -7.459 +ATOM 613 H2 HOH 190 0.275 1.036 -7.913 +ATOM 614 O HOH 191 0.605 1.882 -5.113 +ATOM 615 H1 HOH 191 0.663 1.015 -4.713 +ATOM 616 H2 HOH 191 1.200 1.842 -5.861 +ATOM 617 O HOH 192 0.605 1.882 -2.011 +ATOM 618 H1 HOH 192 0.594 0.957 -1.766 +ATOM 619 H2 HOH 192 1.344 1.962 -2.613 +ATOM 620 O HOH 193 0.605 1.882 1.091 +ATOM 621 H1 HOH 193 0.009 2.431 0.581 +ATOM 622 H2 HOH 193 0.108 1.654 1.876 +ATOM 623 O HOH 194 0.605 1.882 4.193 +ATOM 624 H1 HOH 194 -0.253 1.637 3.846 +ATOM 625 H2 HOH 194 0.519 1.778 5.141 +ATOM 626 O HOH 195 0.605 1.882 7.295 +ATOM 627 H1 HOH 195 1.351 2.089 7.857 +ATOM 628 H2 HOH 195 0.667 2.507 6.573 +ATOM 629 O HOH 196 0.605 1.882 10.397 +ATOM 630 H1 HOH 196 0.013 2.065 11.127 +ATOM 631 H2 HOH 196 0.128 2.177 9.622 +ATOM 632 O HOH 197 0.605 1.882 13.499 +ATOM 633 H1 HOH 197 1.202 2.194 12.820 +ATOM 634 H2 HOH 197 1.141 1.846 14.291 +ATOM 635 O HOH 198 0.605 4.984 -17.521 +ATOM 636 H1 HOH 198 1.143 5.048 -18.310 +ATOM 637 H2 HOH 198 -0.078 5.644 -17.643 +ATOM 638 O HOH 199 0.605 4.984 -14.419 +ATOM 639 H1 HOH 199 1.552 5.049 -14.540 +ATOM 640 H2 HOH 199 0.498 4.692 -13.514 +ATOM 641 O HOH 200 0.605 4.984 -11.317 +ATOM 642 H1 HOH 200 0.659 4.357 -10.596 +ATOM 643 H2 HOH 200 1.441 4.897 -11.775 +ATOM 644 O HOH 201 0.605 4.984 -8.215 +ATOM 645 H1 HOH 201 0.708 4.299 -7.555 +ATOM 646 H2 HOH 201 1.494 5.152 -8.528 +ATOM 647 O HOH 202 0.605 4.984 -5.113 +ATOM 648 H1 HOH 202 0.025 5.743 -5.051 +ATOM 649 H2 HOH 202 1.405 5.326 -5.510 +ATOM 650 O HOH 203 0.605 4.984 1.091 +ATOM 651 H1 HOH 203 0.821 4.094 1.369 +ATOM 652 H2 HOH 203 0.868 5.536 1.827 +ATOM 653 O HOH 204 0.605 4.984 4.193 +ATOM 654 H1 HOH 204 0.659 4.200 3.646 +ATOM 655 H2 HOH 204 0.863 4.686 5.065 +ATOM 656 O HOH 205 0.605 4.984 7.295 +ATOM 657 H1 HOH 205 1.062 4.429 7.927 +ATOM 658 H2 HOH 205 0.228 5.688 7.823 +ATOM 659 O HOH 206 0.605 4.984 10.397 +ATOM 660 H1 HOH 206 0.127 4.325 9.895 +ATOM 661 H2 HOH 206 0.326 5.819 10.023 +ATOM 662 O HOH 207 0.605 4.984 13.499 +ATOM 663 H1 HOH 207 0.420 4.078 13.254 +ATOM 664 H2 HOH 207 1.519 5.118 13.250 +ATOM 665 O HOH 208 0.605 8.086 -17.521 +ATOM 666 H1 HOH 208 -0.049 7.485 -17.878 +ATOM 667 H2 HOH 208 1.174 8.288 -18.263 +ATOM 668 O HOH 209 0.605 8.086 -14.419 +ATOM 669 H1 HOH 209 -0.005 7.459 -14.806 +ATOM 670 H2 HOH 209 0.934 8.591 -15.163 +ATOM 671 O HOH 210 0.605 8.086 -11.317 +ATOM 672 H1 HOH 210 0.830 8.036 -10.388 +ATOM 673 H2 HOH 210 -0.047 7.397 -11.443 +ATOM 674 O HOH 211 0.605 8.086 -8.215 +ATOM 675 H1 HOH 211 0.839 8.695 -7.515 +ATOM 676 H2 HOH 211 -0.345 7.993 -8.145 +ATOM 677 O HOH 212 0.605 8.086 -5.113 +ATOM 678 H1 HOH 212 1.236 7.729 -4.489 +ATOM 679 H2 HOH 212 -0.213 8.145 -4.619 +ATOM 680 O HOH 213 0.605 8.086 -2.011 +ATOM 681 H1 HOH 213 1.065 7.287 -1.754 +ATOM 682 H2 HOH 213 -0.243 8.027 -1.572 +ATOM 683 O HOH 214 0.605 8.086 1.091 +ATOM 684 H1 HOH 214 0.413 7.149 1.061 +ATOM 685 H2 HOH 214 1.541 8.146 0.901 +ATOM 686 O HOH 215 0.605 8.086 4.193 +ATOM 687 H1 HOH 215 -0.332 7.902 4.264 +ATOM 688 H2 HOH 215 0.849 8.421 5.056 +ATOM 689 O HOH 216 0.605 8.086 7.295 +ATOM 690 H1 HOH 216 -0.038 7.960 6.598 +ATOM 691 H2 HOH 216 1.184 8.774 6.967 +ATOM 692 O HOH 217 0.605 8.086 10.397 +ATOM 693 H1 HOH 217 -0.076 7.508 10.742 +ATOM 694 H2 HOH 217 1.050 8.423 11.175 +ATOM 695 O HOH 218 0.605 8.086 13.499 +ATOM 696 H1 HOH 218 0.085 7.508 14.058 +ATOM 697 H2 HOH 218 0.299 7.901 12.612 +ATOM 698 O HOH 219 0.605 11.188 -17.521 +ATOM 699 H1 HOH 219 1.378 11.306 -18.073 +ATOM 700 H2 HOH 219 0.811 11.661 -16.715 +ATOM 701 O HOH 220 0.605 11.188 -14.419 +ATOM 702 H1 HOH 220 1.336 10.603 -14.224 +ATOM 703 H2 HOH 220 0.631 11.845 -13.724 +ATOM 704 O HOH 221 0.605 11.188 -11.317 +ATOM 705 H1 HOH 221 1.483 11.522 -11.500 +ATOM 706 H2 HOH 221 0.022 11.917 -11.531 +ATOM 707 O HOH 222 0.605 11.188 -8.215 +ATOM 708 H1 HOH 222 1.384 10.926 -7.725 +ATOM 709 H2 HOH 222 0.660 12.143 -8.260 +ATOM 710 O HOH 223 0.605 11.188 -5.113 +ATOM 711 H1 HOH 223 1.342 11.483 -4.579 +ATOM 712 H2 HOH 223 1.011 10.730 -5.849 +ATOM 713 O HOH 224 0.605 11.188 -2.011 +ATOM 714 H1 HOH 224 1.264 11.104 -1.323 +ATOM 715 H2 HOH 224 0.002 10.462 -1.856 +ATOM 716 O HOH 225 0.605 11.188 1.091 +ATOM 717 H1 HOH 225 0.223 10.627 1.766 +ATOM 718 H2 HOH 225 0.090 11.994 1.129 +ATOM 719 O HOH 226 0.605 11.188 4.193 +ATOM 720 H1 HOH 226 0.220 12.038 4.408 +ATOM 721 H2 HOH 226 0.332 11.022 3.291 +ATOM 722 O HOH 227 0.605 11.188 7.295 +ATOM 723 H1 HOH 227 1.217 10.546 7.653 +ATOM 724 H2 HOH 227 0.138 10.717 6.606 +ATOM 725 O HOH 228 0.605 11.188 10.397 +ATOM 726 H1 HOH 228 1.230 11.807 10.020 +ATOM 727 H2 HOH 228 1.111 10.703 11.049 +ATOM 728 O HOH 229 0.605 11.188 13.499 +ATOM 729 H1 HOH 229 0.620 10.377 12.991 +ATOM 730 H2 HOH 229 0.920 10.934 14.366 +ATOM 731 O HOH 230 0.605 14.290 -14.419 +ATOM 732 H1 HOH 230 1.146 14.902 -14.918 +ATOM 733 H2 HOH 230 -0.243 14.302 -14.864 +ATOM 734 O HOH 231 0.605 14.290 -11.317 +ATOM 735 H1 HOH 231 0.621 13.605 -10.649 +ATOM 736 H2 HOH 231 -0.233 14.733 -11.187 +ATOM 737 O HOH 232 0.605 14.290 -8.215 +ATOM 738 H1 HOH 232 1.113 15.057 -7.951 +ATOM 739 H2 HOH 232 -0.071 14.208 -7.543 +ATOM 740 O HOH 233 0.605 14.290 -5.113 +ATOM 741 H1 HOH 233 0.454 13.416 -4.754 +ATOM 742 H2 HOH 233 1.485 14.248 -5.487 +ATOM 743 O HOH 234 0.605 14.290 -2.011 +ATOM 744 H1 HOH 234 1.281 13.639 -1.824 +ATOM 745 H2 HOH 234 0.840 14.641 -2.870 +ATOM 746 O HOH 235 0.605 14.290 1.091 +ATOM 747 H1 HOH 235 0.955 13.635 1.694 +ATOM 748 H2 HOH 235 0.992 14.068 0.244 +ATOM 749 O HOH 236 0.605 14.290 4.193 +ATOM 750 H1 HOH 236 1.158 15.013 4.489 +ATOM 751 H2 HOH 236 0.822 14.186 3.267 +ATOM 752 O HOH 237 0.605 14.290 7.295 +ATOM 753 H1 HOH 237 -0.101 14.393 7.933 +ATOM 754 H2 HOH 237 1.145 15.072 7.408 +ATOM 755 O HOH 238 0.605 14.290 10.397 +ATOM 756 H1 HOH 238 -0.196 14.320 9.873 +ATOM 757 H2 HOH 238 0.600 13.419 10.793 +ATOM 758 O HOH 239 0.605 17.392 -14.419 +ATOM 759 H1 HOH 239 0.618 17.200 -15.357 +ATOM 760 H2 HOH 239 0.825 18.322 -14.362 +ATOM 761 O HOH 240 0.605 17.392 -11.317 +ATOM 762 H1 HOH 240 0.734 17.394 -10.369 +ATOM 763 H2 HOH 240 -0.309 17.652 -11.436 +ATOM 764 O HOH 241 0.605 17.392 -8.215 +ATOM 765 H1 HOH 241 0.788 18.107 -7.606 +ATOM 766 H2 HOH 241 1.448 16.955 -8.333 +ATOM 767 O HOH 242 0.605 17.392 -5.113 +ATOM 768 H1 HOH 242 0.224 18.225 -5.391 +ATOM 769 H2 HOH 242 -0.000 16.729 -5.445 +ATOM 770 O HOH 243 0.605 17.392 -2.011 +ATOM 771 H1 HOH 243 0.641 17.051 -2.904 +ATOM 772 H2 HOH 243 0.088 18.195 -2.081 +ATOM 773 O HOH 244 0.605 17.392 1.091 +ATOM 774 H1 HOH 244 0.054 17.986 1.601 +ATOM 775 H2 HOH 244 1.158 17.970 0.566 +ATOM 776 O HOH 245 0.605 17.392 4.193 +ATOM 777 H1 HOH 245 0.223 16.645 4.654 +ATOM 778 H2 HOH 245 1.118 17.001 3.486 +ATOM 779 O HOH 246 0.605 17.392 7.295 +ATOM 780 H1 HOH 246 1.054 17.266 6.460 +ATOM 781 H2 HOH 246 -0.323 17.289 7.086 +ATOM 782 O HOH 247 0.605 17.392 10.397 +ATOM 783 H1 HOH 247 0.182 17.063 11.190 +ATOM 784 H2 HOH 247 1.539 17.389 10.605 +ATOM 785 O HOH 248 0.605 20.494 -8.215 +ATOM 786 H1 HOH 248 -0.324 20.574 -7.997 +ATOM 787 H2 HOH 248 1.051 20.496 -7.369 +ATOM 788 O HOH 249 0.605 20.494 -5.113 +ATOM 789 H1 HOH 249 -0.238 20.072 -4.947 +ATOM 790 H2 HOH 249 0.628 20.618 -6.062 +ATOM 791 O HOH 250 0.605 20.494 -2.011 +ATOM 792 H1 HOH 250 0.377 21.151 -1.353 +ATOM 793 H2 HOH 250 0.851 21.003 -2.783 +ATOM 794 O HOH 251 0.605 20.494 1.091 +ATOM 795 H1 HOH 251 0.197 20.323 1.940 +ATOM 796 H2 HOH 251 0.269 19.804 0.520 +ATOM 797 O HOH 252 0.605 20.494 4.193 +ATOM 798 H1 HOH 252 0.348 20.581 5.111 +ATOM 799 H2 HOH 252 1.372 21.059 4.104 +ATOM 800 O HOH 253 3.707 -13.628 -5.113 +ATOM 801 H1 HOH 253 4.333 -14.017 -4.502 +ATOM 802 H2 HOH 253 3.701 -14.224 -5.862 +ATOM 803 O HOH 254 3.707 -13.628 -2.011 +ATOM 804 H1 HOH 254 3.425 -14.532 -1.867 +ATOM 805 H2 HOH 254 2.914 -13.171 -2.292 +ATOM 806 O HOH 255 3.707 -13.628 1.091 +ATOM 807 H1 HOH 255 2.983 -14.176 0.788 +ATOM 808 H2 HOH 255 4.493 -14.137 0.891 +ATOM 809 O HOH 256 3.707 -10.526 -11.317 +ATOM 810 H1 HOH 256 4.137 -11.035 -12.004 +ATOM 811 H2 HOH 256 4.067 -10.873 -10.501 +ATOM 812 O HOH 257 3.707 -10.526 -8.215 +ATOM 813 H1 HOH 257 4.643 -10.505 -8.019 +ATOM 814 H2 HOH 257 3.294 -10.104 -7.462 +ATOM 815 O HOH 258 3.707 -10.526 -5.113 +ATOM 816 H1 HOH 258 2.959 -10.240 -4.590 +ATOM 817 H2 HOH 258 4.090 -9.715 -5.447 +ATOM 818 O HOH 259 3.707 -10.526 -2.011 +ATOM 819 H1 HOH 259 2.807 -10.461 -1.692 +ATOM 820 H2 HOH 259 3.620 -10.841 -2.911 +ATOM 821 O HOH 260 3.707 -10.526 1.091 +ATOM 822 H1 HOH 260 3.579 -11.148 0.374 +ATOM 823 H2 HOH 260 4.335 -9.891 0.749 +ATOM 824 O HOH 261 3.707 -10.526 4.193 +ATOM 825 H1 HOH 261 4.097 -9.653 4.165 +ATOM 826 H2 HOH 261 4.273 -11.023 4.783 +ATOM 827 O HOH 262 3.707 -10.526 7.295 +ATOM 828 H1 HOH 262 4.273 -11.199 6.918 +ATOM 829 H2 HOH 262 3.612 -9.875 6.600 +ATOM 830 O HOH 263 3.707 -7.424 -14.419 +ATOM 831 H1 HOH 263 3.514 -6.590 -14.846 +ATOM 832 H2 HOH 263 3.363 -7.325 -13.532 +ATOM 833 O HOH 264 3.707 -7.424 -11.317 +ATOM 834 H1 HOH 264 4.407 -6.772 -11.299 +ATOM 835 H2 HOH 264 3.206 -7.261 -10.518 +ATOM 836 O HOH 265 3.707 -7.424 -8.215 +ATOM 837 H1 HOH 265 3.636 -7.430 -7.261 +ATOM 838 H2 HOH 265 3.373 -6.566 -8.475 +ATOM 839 O HOH 266 3.707 -7.424 -5.113 +ATOM 840 H1 HOH 266 3.513 -6.705 -5.714 +ATOM 841 H2 HOH 266 4.620 -7.287 -4.861 +ATOM 842 O HOH 267 3.707 -7.424 -2.011 +ATOM 843 H1 HOH 267 4.079 -6.984 -2.775 +ATOM 844 H2 HOH 267 2.769 -7.243 -2.063 +ATOM 845 O HOH 268 3.707 -7.424 1.091 +ATOM 846 H1 HOH 268 3.637 -7.954 1.885 +ATOM 847 H2 HOH 268 4.612 -7.542 0.803 +ATOM 848 O HOH 269 3.707 -7.424 4.193 +ATOM 849 H1 HOH 269 3.460 -6.525 4.408 +ATOM 850 H2 HOH 269 3.259 -7.959 4.848 +ATOM 851 O HOH 270 3.707 -7.424 7.295 +ATOM 852 H1 HOH 270 4.438 -7.466 7.911 +ATOM 853 H2 HOH 270 4.040 -7.837 6.499 +ATOM 854 O HOH 271 3.707 -7.424 10.397 +ATOM 855 H1 HOH 271 4.275 -7.245 11.146 +ATOM 856 H2 HOH 271 4.028 -8.254 10.045 +ATOM 857 O HOH 272 3.707 -4.322 -17.521 +ATOM 858 H1 HOH 272 3.673 -5.146 -17.036 +ATOM 859 H2 HOH 272 4.358 -3.797 -17.057 +ATOM 860 O HOH 273 3.707 -4.322 -14.419 +ATOM 861 H1 HOH 273 3.945 -3.694 -15.101 +ATOM 862 H2 HOH 273 3.825 -5.179 -14.830 +ATOM 863 O HOH 274 3.707 -4.322 -11.317 +ATOM 864 H1 HOH 274 4.466 -4.441 -11.887 +ATOM 865 H2 HOH 274 3.872 -4.902 -10.574 +ATOM 866 O HOH 275 3.707 -4.322 -8.215 +ATOM 867 H1 HOH 275 3.147 -5.014 -7.862 +ATOM 868 H2 HOH 275 4.519 -4.769 -8.454 +ATOM 869 O HOH 276 3.707 -4.322 -5.113 +ATOM 870 H1 HOH 276 2.959 -3.726 -5.151 +ATOM 871 H2 HOH 276 3.476 -4.952 -4.430 +ATOM 872 O HOH 277 3.707 -4.322 -2.011 +ATOM 873 H1 HOH 277 4.079 -4.677 -2.818 +ATOM 874 H2 HOH 277 3.221 -3.547 -2.291 +ATOM 875 O HOH 278 3.707 -4.322 1.091 +ATOM 876 H1 HOH 278 4.529 -4.508 0.638 +ATOM 877 H2 HOH 278 3.591 -5.059 1.691 +ATOM 878 O HOH 279 3.707 -4.322 4.193 +ATOM 879 H1 HOH 279 3.895 -3.428 3.910 +ATOM 880 H2 HOH 279 3.233 -4.218 5.018 +ATOM 881 O HOH 280 3.707 -4.322 7.295 +ATOM 882 H1 HOH 280 4.216 -4.772 7.969 +ATOM 883 H2 HOH 280 3.101 -3.765 7.784 +ATOM 884 O HOH 281 3.707 -4.322 10.397 +ATOM 885 H1 HOH 281 3.680 -4.936 9.664 +ATOM 886 H2 HOH 281 2.819 -4.336 10.754 +ATOM 887 O HOH 282 3.707 -4.322 13.499 +ATOM 888 H1 HOH 282 2.888 -4.635 13.883 +ATOM 889 H2 HOH 282 4.167 -3.902 14.225 +ATOM 890 O HOH 283 3.707 -1.220 -17.521 +ATOM 891 H1 HOH 283 3.884 -0.834 -18.379 +ATOM 892 H2 HOH 283 2.979 -1.822 -17.675 +ATOM 893 O HOH 284 3.707 -1.220 -14.419 +ATOM 894 H1 HOH 284 3.493 -0.971 -13.520 +ATOM 895 H2 HOH 284 2.991 -1.798 -14.685 +ATOM 896 O HOH 285 3.707 -1.220 -11.317 +ATOM 897 H1 HOH 285 3.439 -0.360 -11.641 +ATOM 898 H2 HOH 285 4.422 -1.035 -10.708 +ATOM 899 O HOH 286 3.707 -1.220 -8.215 +ATOM 900 H1 HOH 286 4.296 -1.271 -7.462 +ATOM 901 H2 HOH 286 3.842 -0.340 -8.567 +ATOM 902 O HOH 287 3.707 -1.220 -5.113 +ATOM 903 H1 HOH 287 3.223 -1.952 -4.731 +ATOM 904 H2 HOH 287 4.137 -0.801 -4.368 +ATOM 905 O HOH 288 3.707 -1.220 -2.011 +ATOM 906 H1 HOH 288 3.034 -1.883 -1.859 +ATOM 907 H2 HOH 288 4.319 -1.329 -1.284 +ATOM 908 O HOH 289 3.707 -1.220 1.091 +ATOM 909 H1 HOH 289 2.923 -0.812 1.458 +ATOM 910 H2 HOH 289 3.405 -2.065 0.759 +ATOM 911 O HOH 290 3.707 -1.220 4.193 +ATOM 912 H1 HOH 290 3.459 -0.578 4.858 +ATOM 913 H2 HOH 290 3.682 -2.061 4.650 +ATOM 914 O HOH 291 3.707 -1.220 7.295 +ATOM 915 H1 HOH 291 3.139 -1.820 7.779 +ATOM 916 H2 HOH 291 3.112 -0.560 6.940 +ATOM 917 O HOH 292 3.707 -1.220 10.397 +ATOM 918 H1 HOH 292 4.017 -2.125 10.434 +ATOM 919 H2 HOH 292 3.326 -1.133 9.524 +ATOM 920 O HOH 293 3.707 -1.220 13.499 +ATOM 921 H1 HOH 293 3.803 -2.127 13.210 +ATOM 922 H2 HOH 293 4.589 -0.855 13.439 +ATOM 923 O HOH 294 3.707 1.882 -20.623 +ATOM 924 H1 HOH 294 3.207 1.375 -21.263 +ATOM 925 H2 HOH 294 3.597 2.791 -20.900 +ATOM 926 O HOH 295 3.707 1.882 -17.521 +ATOM 927 H1 HOH 295 3.189 2.647 -17.773 +ATOM 928 H2 HOH 295 3.780 1.367 -18.325 +ATOM 929 O HOH 296 3.707 1.882 -14.419 +ATOM 930 H1 HOH 296 3.807 2.220 -13.530 +ATOM 931 H2 HOH 296 2.785 1.632 -14.478 +ATOM 932 O HOH 297 3.707 1.882 -11.317 +ATOM 933 H1 HOH 297 4.558 2.033 -10.907 +ATOM 934 H2 HOH 297 3.915 1.635 -12.218 +ATOM 935 O HOH 298 3.707 1.882 -5.113 +ATOM 936 H1 HOH 298 4.663 1.845 -5.121 +ATOM 937 H2 HOH 298 3.440 1.085 -4.656 +ATOM 938 O HOH 299 3.707 1.882 -2.011 +ATOM 939 H1 HOH 299 4.477 1.851 -2.579 +ATOM 940 H2 HOH 299 2.994 2.154 -2.588 +ATOM 941 O HOH 300 3.707 1.882 1.091 +ATOM 942 H1 HOH 300 3.489 0.952 1.032 +ATOM 943 H2 HOH 300 2.883 2.332 0.903 +ATOM 944 O HOH 301 3.707 1.882 4.193 +ATOM 945 H1 HOH 301 2.996 2.501 4.360 +ATOM 946 H2 HOH 301 4.296 1.988 4.940 +ATOM 947 O HOH 302 3.707 1.882 7.295 +ATOM 948 H1 HOH 302 4.132 1.751 8.143 +ATOM 949 H2 HOH 302 3.875 1.071 6.815 +ATOM 950 O HOH 303 3.707 1.882 10.397 +ATOM 951 H1 HOH 303 3.621 1.016 10.796 +ATOM 952 H2 HOH 303 2.932 2.360 10.692 +ATOM 953 O HOH 304 3.707 1.882 13.499 +ATOM 954 H1 HOH 304 4.212 1.474 12.796 +ATOM 955 H2 HOH 304 2.793 1.737 13.255 +ATOM 956 O HOH 305 3.707 1.882 16.601 +ATOM 957 H1 HOH 305 3.479 1.253 17.286 +ATOM 958 H2 HOH 305 3.093 1.697 15.891 +ATOM 959 O HOH 306 3.707 4.984 -20.623 +ATOM 960 H1 HOH 306 2.995 4.488 -21.028 +ATOM 961 H2 HOH 306 4.393 4.335 -20.467 +ATOM 962 O HOH 307 3.707 4.984 -17.521 +ATOM 963 H1 HOH 307 3.094 5.716 -17.586 +ATOM 964 H2 HOH 307 3.713 4.598 -18.397 +ATOM 965 O HOH 308 3.707 4.984 -14.419 +ATOM 966 H1 HOH 308 2.959 5.572 -14.315 +ATOM 967 H2 HOH 308 3.318 4.139 -14.645 +ATOM 968 O HOH 309 3.707 4.984 -11.317 +ATOM 969 H1 HOH 309 3.412 4.294 -11.911 +ATOM 970 H2 HOH 309 4.555 4.679 -10.996 +ATOM 971 O HOH 310 3.707 4.984 1.091 +ATOM 972 H1 HOH 310 2.982 5.250 0.526 +ATOM 973 H2 HOH 310 3.987 5.793 1.518 +ATOM 974 O HOH 311 3.707 4.984 4.193 +ATOM 975 H1 HOH 311 3.587 5.743 3.623 +ATOM 976 H2 HOH 311 4.594 4.679 4.004 +ATOM 977 O HOH 312 3.707 4.984 7.295 +ATOM 978 H1 HOH 312 2.907 4.460 7.258 +ATOM 979 H2 HOH 312 3.717 5.343 8.182 +ATOM 980 O HOH 313 3.707 4.984 10.397 +ATOM 981 H1 HOH 313 4.531 5.154 9.942 +ATOM 982 H2 HOH 313 3.295 4.282 9.894 +ATOM 983 O HOH 314 3.707 4.984 13.499 +ATOM 984 H1 HOH 314 3.632 5.500 12.697 +ATOM 985 H2 HOH 314 3.871 4.091 13.196 +ATOM 986 O HOH 315 3.707 4.984 16.601 +ATOM 987 H1 HOH 315 4.062 4.109 16.445 +ATOM 988 H2 HOH 315 4.346 5.577 16.206 +ATOM 989 O HOH 316 3.707 8.086 -20.623 +ATOM 990 H1 HOH 316 3.103 8.722 -21.007 +ATOM 991 H2 HOH 316 3.272 7.794 -19.823 +ATOM 992 O HOH 317 3.707 8.086 -17.521 +ATOM 993 H1 HOH 317 3.868 8.776 -16.878 +ATOM 994 H2 HOH 317 4.578 7.837 -17.829 +ATOM 995 O HOH 318 3.707 8.086 -14.419 +ATOM 996 H1 HOH 318 3.311 7.818 -13.590 +ATOM 997 H2 HOH 318 3.467 7.393 -15.035 +ATOM 998 O HOH 319 3.707 8.086 -11.317 +ATOM 999 H1 HOH 319 4.255 8.857 -11.174 +ATOM 1000 H2 HOH 319 2.817 8.388 -11.138 +ATOM 1001 O HOH 320 3.707 8.086 -8.215 +ATOM 1002 H1 HOH 320 3.799 7.262 -7.737 +ATOM 1003 H2 HOH 320 3.381 7.829 -9.077 +ATOM 1004 O HOH 321 3.707 8.086 -5.113 +ATOM 1005 H1 HOH 321 3.313 7.293 -5.477 +ATOM 1006 H2 HOH 321 4.274 7.771 -4.409 +ATOM 1007 O HOH 322 3.707 8.086 1.091 +ATOM 1008 H1 HOH 322 3.030 8.731 1.296 +ATOM 1009 H2 HOH 322 3.763 7.540 1.875 +ATOM 1010 O HOH 323 3.707 8.086 4.193 +ATOM 1011 H1 HOH 323 4.312 8.522 4.793 +ATOM 1012 H2 HOH 323 3.269 8.801 3.732 +ATOM 1013 O HOH 324 3.707 8.086 7.295 +ATOM 1014 H1 HOH 324 3.979 8.662 8.009 +ATOM 1015 H2 HOH 324 4.336 7.365 7.315 +ATOM 1016 O HOH 325 3.707 8.086 10.397 +ATOM 1017 H1 HOH 325 3.517 7.728 11.264 +ATOM 1018 H2 HOH 325 3.818 9.025 10.544 +ATOM 1019 O HOH 326 3.707 8.086 13.499 +ATOM 1020 H1 HOH 326 4.094 7.398 14.040 +ATOM 1021 H2 HOH 326 2.820 7.776 13.316 +ATOM 1022 O HOH 327 3.707 8.086 16.601 +ATOM 1023 H1 HOH 327 3.497 7.416 17.252 +ATOM 1024 H2 HOH 327 4.629 7.938 16.393 +ATOM 1025 O HOH 328 3.707 11.188 -17.521 +ATOM 1026 H1 HOH 328 2.901 11.258 -17.010 +ATOM 1027 H2 HOH 328 4.408 11.259 -16.874 +ATOM 1028 O HOH 329 3.707 11.188 -14.419 +ATOM 1029 H1 HOH 329 3.094 11.866 -14.136 +ATOM 1030 H2 HOH 329 4.570 11.587 -14.314 +ATOM 1031 O HOH 330 3.707 11.188 -11.317 +ATOM 1032 H1 HOH 330 3.852 12.132 -11.375 +ATOM 1033 H2 HOH 330 4.173 10.922 -10.525 +ATOM 1034 O HOH 331 3.707 11.188 -8.215 +ATOM 1035 H1 HOH 331 3.200 10.394 -8.385 +ATOM 1036 H2 HOH 331 4.619 10.901 -8.245 +ATOM 1037 O HOH 332 3.707 11.188 -5.113 +ATOM 1038 H1 HOH 332 3.222 11.997 -5.275 +ATOM 1039 H2 HOH 332 3.403 10.894 -4.255 +ATOM 1040 O HOH 333 3.707 11.188 -2.011 +ATOM 1041 H1 HOH 333 3.988 11.102 -2.922 +ATOM 1042 H2 HOH 333 4.472 11.540 -1.556 +ATOM 1043 O HOH 334 3.707 11.188 1.091 +ATOM 1044 H1 HOH 334 3.198 10.395 0.922 +ATOM 1045 H2 HOH 334 4.335 10.931 1.766 +ATOM 1046 O HOH 335 3.707 11.188 4.193 +ATOM 1047 H1 HOH 335 3.108 10.804 3.553 +ATOM 1048 H2 HOH 335 3.800 12.100 3.918 +ATOM 1049 O HOH 336 3.707 11.188 7.295 +ATOM 1050 H1 HOH 336 3.319 11.710 6.593 +ATOM 1051 H2 HOH 336 3.340 10.312 7.174 +ATOM 1052 O HOH 337 3.707 11.188 10.397 +ATOM 1053 H1 HOH 337 4.404 11.107 9.747 +ATOM 1054 H2 HOH 337 4.069 11.770 11.065 +ATOM 1055 O HOH 338 3.707 11.188 13.499 +ATOM 1056 H1 HOH 338 3.131 10.855 14.187 +ATOM 1057 H2 HOH 338 4.389 10.523 13.414 +ATOM 1058 O HOH 339 3.707 14.290 -17.521 +ATOM 1059 H1 HOH 339 4.006 14.860 -16.813 +ATOM 1060 H2 HOH 339 3.532 13.451 -17.096 +ATOM 1061 O HOH 340 3.707 14.290 -14.419 +ATOM 1062 H1 HOH 340 4.210 15.047 -14.120 +ATOM 1063 H2 HOH 340 4.314 13.804 -14.977 +ATOM 1064 O HOH 341 3.707 14.290 -11.317 +ATOM 1065 H1 HOH 341 3.082 14.798 -10.800 +ATOM 1066 H2 HOH 341 3.656 14.668 -12.195 +ATOM 1067 O HOH 342 3.707 14.290 -8.215 +ATOM 1068 H1 HOH 342 3.229 14.107 -7.406 +ATOM 1069 H2 HOH 342 3.135 13.965 -8.910 +ATOM 1070 O HOH 343 3.707 14.290 -5.113 +ATOM 1071 H1 HOH 343 2.992 14.751 -5.551 +ATOM 1072 H2 HOH 343 3.576 14.475 -4.183 +ATOM 1073 O HOH 344 3.707 14.290 -2.011 +ATOM 1074 H1 HOH 344 3.114 13.660 -1.602 +ATOM 1075 H2 HOH 344 4.572 13.886 -1.943 +ATOM 1076 O HOH 345 3.707 14.290 1.091 +ATOM 1077 H1 HOH 345 3.911 13.360 1.184 +ATOM 1078 H2 HOH 345 3.606 14.605 1.989 +ATOM 1079 O HOH 346 3.707 14.290 4.193 +ATOM 1080 H1 HOH 346 3.982 13.475 4.611 +ATOM 1081 H2 HOH 346 2.935 14.564 4.688 +ATOM 1082 O HOH 347 3.707 14.290 7.295 +ATOM 1083 H1 HOH 347 4.384 13.929 7.867 +ATOM 1084 H2 HOH 347 2.883 14.007 7.690 +ATOM 1085 O HOH 348 3.707 14.290 10.397 +ATOM 1086 H1 HOH 348 3.069 14.056 9.723 +ATOM 1087 H2 HOH 348 4.498 13.807 10.158 +ATOM 1088 O HOH 349 3.707 14.290 13.499 +ATOM 1089 H1 HOH 349 3.910 13.633 12.834 +ATOM 1090 H2 HOH 349 3.037 14.842 13.095 +ATOM 1091 O HOH 350 3.707 17.392 -14.419 +ATOM 1092 H1 HOH 350 4.506 17.148 -14.885 +ATOM 1093 H2 HOH 350 3.009 17.279 -15.064 +ATOM 1094 O HOH 351 3.707 17.392 -11.317 +ATOM 1095 H1 HOH 351 4.347 17.679 -10.666 +ATOM 1096 H2 HOH 351 2.860 17.504 -10.886 +ATOM 1097 O HOH 352 3.707 17.392 -8.215 +ATOM 1098 H1 HOH 352 4.361 17.663 -7.571 +ATOM 1099 H2 HOH 352 3.078 16.873 -7.714 +ATOM 1100 O HOH 353 3.707 17.392 -5.113 +ATOM 1101 H1 HOH 353 3.128 17.400 -5.875 +ATOM 1102 H2 HOH 353 3.455 18.168 -4.613 +ATOM 1103 O HOH 354 3.707 17.392 -2.011 +ATOM 1104 H1 HOH 354 3.793 18.107 -2.641 +ATOM 1105 H2 HOH 354 3.137 17.743 -1.327 +ATOM 1106 O HOH 355 3.707 17.392 1.091 +ATOM 1107 H1 HOH 355 4.149 16.708 1.593 +ATOM 1108 H2 HOH 355 3.134 16.917 0.489 +ATOM 1109 O HOH 356 3.707 17.392 4.193 +ATOM 1110 H1 HOH 356 3.459 17.036 5.046 +ATOM 1111 H2 HOH 356 3.175 18.182 4.100 +ATOM 1112 O HOH 357 3.707 17.392 7.295 +ATOM 1113 H1 HOH 357 3.092 17.609 6.595 +ATOM 1114 H2 HOH 357 3.152 17.196 8.050 +ATOM 1115 O HOH 358 3.707 17.392 10.397 +ATOM 1116 H1 HOH 358 2.938 16.916 10.710 +ATOM 1117 H2 HOH 358 3.983 16.915 9.615 +ATOM 1118 O HOH 359 3.707 20.494 -11.317 +ATOM 1119 H1 HOH 359 4.645 20.659 -11.224 +ATOM 1120 H2 HOH 359 3.589 20.293 -12.245 +ATOM 1121 O HOH 360 3.707 20.494 -8.215 +ATOM 1122 H1 HOH 360 4.031 21.336 -8.536 +ATOM 1123 H2 HOH 360 4.412 20.161 -7.660 +ATOM 1124 O HOH 361 3.707 20.494 -5.113 +ATOM 1125 H1 HOH 361 4.213 20.716 -5.895 +ATOM 1126 H2 HOH 361 3.901 19.571 -4.955 +ATOM 1127 O HOH 362 3.707 20.494 -2.011 +ATOM 1128 H1 HOH 362 3.190 19.965 -2.618 +ATOM 1129 H2 HOH 362 4.241 19.860 -1.534 +ATOM 1130 O HOH 363 3.707 20.494 1.091 +ATOM 1131 H1 HOH 363 3.189 21.041 0.501 +ATOM 1132 H2 HOH 363 4.097 19.831 0.523 +ATOM 1133 O HOH 364 3.707 20.494 4.193 +ATOM 1134 H1 HOH 364 3.247 19.992 3.521 +ATOM 1135 H2 HOH 364 3.281 20.242 5.012 +ATOM 1136 O HOH 365 3.707 20.494 7.295 +ATOM 1137 H1 HOH 365 3.495 20.699 6.385 +ATOM 1138 H2 HOH 365 4.406 19.843 7.238 +ATOM 1139 O HOH 366 3.707 23.596 -5.113 +ATOM 1140 H1 HOH 366 3.028 23.699 -5.780 +ATOM 1141 H2 HOH 366 4.521 23.826 -5.562 +ATOM 1142 O HOH 367 3.707 23.596 -2.011 +ATOM 1143 H1 HOH 367 4.243 23.016 -2.551 +ATOM 1144 H2 HOH 367 3.491 24.329 -2.588 +ATOM 1145 O HOH 368 3.707 23.596 1.091 +ATOM 1146 H1 HOH 368 4.100 23.899 1.909 +ATOM 1147 H2 HOH 368 4.306 22.922 0.773 +ATOM 1148 O HOH 369 6.809 -13.628 -8.215 +ATOM 1149 H1 HOH 369 6.200 -13.201 -8.817 +ATOM 1150 H2 HOH 369 6.375 -13.583 -7.363 +ATOM 1151 O HOH 370 6.809 -13.628 -5.113 +ATOM 1152 H1 HOH 370 7.114 -14.301 -5.722 +ATOM 1153 H2 HOH 370 7.008 -12.801 -5.551 +ATOM 1154 O HOH 371 6.809 -13.628 -2.011 +ATOM 1155 H1 HOH 371 7.488 -12.998 -2.251 +ATOM 1156 H2 HOH 371 5.987 -13.187 -2.222 +ATOM 1157 O HOH 372 6.809 -13.628 1.091 +ATOM 1158 H1 HOH 372 6.130 -13.024 1.390 +ATOM 1159 H2 HOH 372 7.572 -13.073 0.934 +ATOM 1160 O HOH 373 6.809 -13.628 4.193 +ATOM 1161 H1 HOH 373 7.731 -13.882 4.156 +ATOM 1162 H2 HOH 373 6.718 -12.954 3.520 +ATOM 1163 O HOH 374 6.809 -10.526 -11.317 +ATOM 1164 H1 HOH 374 6.254 -9.931 -11.822 +ATOM 1165 H2 HOH 374 6.242 -11.272 -11.119 +ATOM 1166 O HOH 375 6.809 -10.526 -8.215 +ATOM 1167 H1 HOH 375 7.576 -9.966 -8.331 +ATOM 1168 H2 HOH 375 7.136 -11.414 -8.359 +ATOM 1169 O HOH 376 6.809 -10.526 -5.113 +ATOM 1170 H1 HOH 376 7.001 -10.950 -4.276 +ATOM 1171 H2 HOH 376 6.239 -9.792 -4.885 +ATOM 1172 O HOH 377 6.809 -10.526 -2.011 +ATOM 1173 H1 HOH 377 6.222 -9.771 -2.032 +ATOM 1174 H2 HOH 377 7.287 -10.436 -1.187 +ATOM 1175 O HOH 378 6.809 -10.526 1.091 +ATOM 1176 H1 HOH 378 6.270 -10.765 1.845 +ATOM 1177 H2 HOH 378 6.676 -11.239 0.466 +ATOM 1178 O HOH 379 6.809 -10.526 4.193 +ATOM 1179 H1 HOH 379 6.478 -11.227 3.632 +ATOM 1180 H2 HOH 379 6.102 -10.365 4.817 +ATOM 1181 O HOH 380 6.809 -10.526 7.295 +ATOM 1182 H1 HOH 380 6.869 -11.409 6.929 +ATOM 1183 H2 HOH 380 7.417 -10.007 6.770 +ATOM 1184 O HOH 381 6.809 -7.424 -14.419 +ATOM 1185 H1 HOH 381 7.521 -7.836 -14.908 +ATOM 1186 H2 HOH 381 6.020 -7.643 -14.914 +ATOM 1187 O HOH 382 6.809 -7.424 -11.317 +ATOM 1188 H1 HOH 382 6.199 -7.158 -10.630 +ATOM 1189 H2 HOH 382 7.180 -6.603 -11.640 +ATOM 1190 O HOH 383 6.809 -7.424 -8.215 +ATOM 1191 H1 HOH 383 7.090 -6.572 -8.547 +ATOM 1192 H2 HOH 383 6.818 -7.995 -8.983 +ATOM 1193 O HOH 384 6.809 -7.424 -5.113 +ATOM 1194 H1 HOH 384 6.773 -6.934 -4.292 +ATOM 1195 H2 HOH 384 7.293 -8.220 -4.895 +ATOM 1196 O HOH 385 6.809 -7.424 -2.011 +ATOM 1197 H1 HOH 385 7.148 -7.670 -1.150 +ATOM 1198 H2 HOH 385 5.949 -7.842 -2.059 +ATOM 1199 O HOH 386 6.809 -7.424 1.091 +ATOM 1200 H1 HOH 386 6.699 -6.480 1.203 +ATOM 1201 H2 HOH 386 7.472 -7.667 1.737 +ATOM 1202 O HOH 387 6.809 -7.424 4.193 +ATOM 1203 H1 HOH 387 6.455 -6.912 4.920 +ATOM 1204 H2 HOH 387 6.045 -7.646 3.662 +ATOM 1205 O HOH 388 6.809 -7.424 7.295 +ATOM 1206 H1 HOH 388 7.631 -6.989 7.070 +ATOM 1207 H2 HOH 388 6.475 -6.933 8.046 +ATOM 1208 O HOH 389 6.809 -7.424 10.397 +ATOM 1209 H1 HOH 389 6.790 -6.707 9.764 +ATOM 1210 H2 HOH 389 7.689 -7.391 10.771 +ATOM 1211 O HOH 390 6.809 -4.322 -17.521 +ATOM 1212 H1 HOH 390 7.599 -4.079 -18.004 +ATOM 1213 H2 HOH 390 6.093 -4.164 -18.137 +ATOM 1214 O HOH 391 6.809 -4.322 -14.419 +ATOM 1215 H1 HOH 391 6.580 -4.695 -13.568 +ATOM 1216 H2 HOH 391 6.102 -4.601 -15.001 +ATOM 1217 O HOH 392 6.809 -4.322 -11.317 +ATOM 1218 H1 HOH 392 6.213 -4.816 -10.754 +ATOM 1219 H2 HOH 392 7.614 -4.246 -10.806 +ATOM 1220 O HOH 393 6.809 -4.322 -8.215 +ATOM 1221 H1 HOH 393 6.397 -4.201 -9.070 +ATOM 1222 H2 HOH 393 6.773 -5.266 -8.063 +ATOM 1223 O HOH 394 6.809 -4.322 -5.113 +ATOM 1224 H1 HOH 394 7.604 -4.167 -5.623 +ATOM 1225 H2 HOH 394 6.212 -3.623 -5.380 +ATOM 1226 O HOH 395 6.809 -4.322 -2.011 +ATOM 1227 H1 HOH 395 6.553 -5.130 -2.456 +ATOM 1228 H2 HOH 395 6.948 -4.584 -1.101 +ATOM 1229 O HOH 396 6.809 -4.322 1.091 +ATOM 1230 H1 HOH 396 7.340 -4.599 0.345 +ATOM 1231 H2 HOH 396 7.142 -4.836 1.827 +ATOM 1232 O HOH 397 6.809 -4.322 4.193 +ATOM 1233 H1 HOH 397 7.371 -3.976 4.886 +ATOM 1234 H2 HOH 397 6.310 -3.565 3.888 +ATOM 1235 O HOH 398 6.809 -4.322 7.295 +ATOM 1236 H1 HOH 398 7.129 -5.129 6.891 +ATOM 1237 H2 HOH 398 6.750 -4.528 8.228 +ATOM 1238 O HOH 399 6.809 -4.322 10.397 +ATOM 1239 H1 HOH 399 7.693 -4.602 10.632 +ATOM 1240 H2 HOH 399 6.924 -3.806 9.599 +ATOM 1241 O HOH 400 6.809 -4.322 13.499 +ATOM 1242 H1 HOH 400 6.603 -3.416 13.728 +ATOM 1243 H2 HOH 400 5.973 -4.783 13.567 +ATOM 1244 O HOH 401 6.809 -1.220 -20.623 +ATOM 1245 H1 HOH 401 7.627 -0.908 -20.238 +ATOM 1246 H2 HOH 401 6.876 -0.988 -21.549 +ATOM 1247 O HOH 402 6.809 -1.220 -17.521 +ATOM 1248 H1 HOH 402 6.413 -1.518 -16.703 +ATOM 1249 H2 HOH 402 6.154 -0.639 -17.908 +ATOM 1250 O HOH 403 6.809 -1.220 -14.419 +ATOM 1251 H1 HOH 403 7.574 -0.850 -13.979 +ATOM 1252 H2 HOH 403 6.194 -0.490 -14.488 +ATOM 1253 O HOH 404 6.809 -1.220 -11.317 +ATOM 1254 H1 HOH 404 7.523 -0.734 -11.728 +ATOM 1255 H2 HOH 404 7.234 -1.980 -10.920 +ATOM 1256 O HOH 405 6.809 -1.220 -8.215 +ATOM 1257 H1 HOH 405 6.427 -1.860 -7.615 +ATOM 1258 H2 HOH 405 7.709 -1.519 -8.341 +ATOM 1259 O HOH 406 6.809 -1.220 -5.113 +ATOM 1260 H1 HOH 406 6.680 -1.467 -4.198 +ATOM 1261 H2 HOH 406 6.660 -2.029 -5.603 +ATOM 1262 O HOH 407 6.809 -1.220 -2.011 +ATOM 1263 H1 HOH 407 7.717 -1.347 -2.285 +ATOM 1264 H2 HOH 407 6.445 -0.619 -2.660 +ATOM 1265 O HOH 408 6.809 -1.220 1.091 +ATOM 1266 H1 HOH 408 6.310 -1.286 1.905 +ATOM 1267 H2 HOH 408 7.292 -0.398 1.171 +ATOM 1268 O HOH 409 6.809 -1.220 4.193 +ATOM 1269 H1 HOH 409 7.137 -1.714 3.442 +ATOM 1270 H2 HOH 409 6.372 -0.461 3.808 +ATOM 1271 O HOH 410 6.809 -1.220 7.295 +ATOM 1272 H1 HOH 410 6.114 -1.865 7.165 +ATOM 1273 H2 HOH 410 6.611 -0.822 8.143 +ATOM 1274 O HOH 411 6.809 -1.220 10.397 +ATOM 1275 H1 HOH 411 7.237 -1.779 9.749 +ATOM 1276 H2 HOH 411 6.656 -0.394 9.938 +ATOM 1277 O HOH 412 6.809 -1.220 13.499 +ATOM 1278 H1 HOH 412 7.246 -1.962 13.082 +ATOM 1279 H2 HOH 412 7.495 -0.797 14.015 +ATOM 1280 O HOH 413 6.809 -1.220 16.601 +ATOM 1281 H1 HOH 413 6.251 -1.626 15.938 +ATOM 1282 H2 HOH 413 7.543 -1.826 16.702 +ATOM 1283 O HOH 414 6.809 1.882 -20.623 +ATOM 1284 H1 HOH 414 5.931 2.193 -20.403 +ATOM 1285 H2 HOH 414 6.686 1.358 -21.415 +ATOM 1286 O HOH 415 6.809 1.882 -17.521 +ATOM 1287 H1 HOH 415 7.730 2.098 -17.377 +ATOM 1288 H2 HOH 415 6.502 1.562 -16.673 +ATOM 1289 O HOH 416 6.809 1.882 -14.419 +ATOM 1290 H1 HOH 416 7.495 2.376 -14.867 +ATOM 1291 H2 HOH 416 6.123 1.772 -15.078 +ATOM 1292 O HOH 417 6.809 1.882 -11.317 +ATOM 1293 H1 HOH 417 7.320 2.685 -11.412 +ATOM 1294 H2 HOH 417 7.463 1.193 -11.201 +ATOM 1295 O HOH 418 6.809 1.882 -5.113 +ATOM 1296 H1 HOH 418 6.998 0.962 -4.928 +ATOM 1297 H2 HOH 418 7.566 2.356 -4.770 +ATOM 1298 O HOH 419 6.809 1.882 -2.011 +ATOM 1299 H1 HOH 419 6.811 0.927 -2.068 +ATOM 1300 H2 HOH 419 7.266 2.171 -2.800 +ATOM 1301 O HOH 420 6.809 1.882 1.091 +ATOM 1302 H1 HOH 420 6.152 2.317 0.548 +ATOM 1303 H2 HOH 420 6.392 1.065 1.363 +ATOM 1304 O HOH 421 6.809 1.882 4.193 +ATOM 1305 H1 HOH 421 7.293 1.260 3.649 +ATOM 1306 H2 HOH 421 7.333 1.962 4.990 +ATOM 1307 O HOH 422 6.809 1.882 7.295 +ATOM 1308 H1 HOH 422 6.271 1.732 8.073 +ATOM 1309 H2 HOH 422 6.221 2.315 6.677 +ATOM 1310 O HOH 423 6.809 1.882 10.397 +ATOM 1311 H1 HOH 423 7.098 1.277 9.715 +ATOM 1312 H2 HOH 423 7.492 1.834 11.066 +ATOM 1313 O HOH 424 6.809 1.882 13.499 +ATOM 1314 H1 HOH 424 6.633 1.364 14.285 +ATOM 1315 H2 HOH 424 6.588 1.299 12.773 +ATOM 1316 O HOH 425 6.809 1.882 16.601 +ATOM 1317 H1 HOH 425 7.668 1.839 16.182 +ATOM 1318 H2 HOH 425 6.203 1.557 15.936 +ATOM 1319 O HOH 426 6.809 4.984 -20.623 +ATOM 1320 H1 HOH 426 6.605 5.873 -20.912 +ATOM 1321 H2 HOH 426 7.153 5.092 -19.737 +ATOM 1322 O HOH 427 6.809 4.984 -17.521 +ATOM 1323 H1 HOH 427 7.429 4.649 -16.875 +ATOM 1324 H2 HOH 427 5.968 4.606 -17.265 +ATOM 1325 O HOH 428 6.809 4.984 -14.419 +ATOM 1326 H1 HOH 428 7.127 5.826 -14.743 +ATOM 1327 H2 HOH 428 5.964 4.865 -14.852 +ATOM 1328 O HOH 429 6.809 4.984 -11.317 +ATOM 1329 H1 HOH 429 7.499 5.105 -10.665 +ATOM 1330 H2 HOH 429 6.118 4.514 -10.851 +ATOM 1331 O HOH 430 6.809 4.984 1.091 +ATOM 1332 H1 HOH 430 6.923 5.912 1.297 +ATOM 1333 H2 HOH 430 7.218 4.876 0.233 +ATOM 1334 O HOH 431 6.809 4.984 4.193 +ATOM 1335 H1 HOH 431 6.533 4.323 3.559 +ATOM 1336 H2 HOH 431 6.832 4.519 5.029 +ATOM 1337 O HOH 432 6.809 4.984 7.295 +ATOM 1338 H1 HOH 432 7.432 5.024 6.570 +ATOM 1339 H2 HOH 432 5.958 4.866 6.873 +ATOM 1340 O HOH 433 6.809 4.984 10.397 +ATOM 1341 H1 HOH 433 6.981 5.484 11.195 +ATOM 1342 H2 HOH 433 7.466 5.293 9.774 +ATOM 1343 O HOH 434 6.809 4.984 13.499 +ATOM 1344 H1 HOH 434 5.881 4.813 13.341 +ATOM 1345 H2 HOH 434 6.836 5.363 14.378 +ATOM 1346 O HOH 435 6.809 4.984 16.601 +ATOM 1347 H1 HOH 435 7.622 5.099 16.110 +ATOM 1348 H2 HOH 435 6.876 4.105 16.974 +ATOM 1349 O HOH 436 6.809 8.086 -20.623 +ATOM 1350 H1 HOH 436 6.378 8.661 -21.255 +ATOM 1351 H2 HOH 436 7.735 8.120 -20.862 +ATOM 1352 O HOH 437 6.809 8.086 -17.521 +ATOM 1353 H1 HOH 437 6.218 7.397 -17.823 +ATOM 1354 H2 HOH 437 6.246 8.691 -17.039 +ATOM 1355 O HOH 438 6.809 8.086 -14.419 +ATOM 1356 H1 HOH 438 6.284 7.800 -13.672 +ATOM 1357 H2 HOH 438 6.199 8.582 -14.965 +ATOM 1358 O HOH 439 6.809 8.086 -11.317 +ATOM 1359 H1 HOH 439 6.617 8.684 -12.040 +ATOM 1360 H2 HOH 439 6.387 8.485 -10.557 +ATOM 1361 O HOH 440 6.809 8.086 -8.215 +ATOM 1362 H1 HOH 440 7.263 8.914 -8.058 +ATOM 1363 H2 HOH 440 6.706 8.045 -9.166 +ATOM 1364 O HOH 441 6.809 8.086 -5.113 +ATOM 1365 H1 HOH 441 6.228 7.802 -4.407 +ATOM 1366 H2 HOH 441 7.331 8.788 -4.726 +ATOM 1367 O HOH 442 6.809 8.086 1.091 +ATOM 1368 H1 HOH 442 7.145 8.852 1.555 +ATOM 1369 H2 HOH 442 6.081 8.423 0.569 +ATOM 1370 O HOH 443 6.809 8.086 4.193 +ATOM 1371 H1 HOH 443 6.006 8.094 4.714 +ATOM 1372 H2 HOH 443 7.273 8.881 4.454 +ATOM 1373 O HOH 444 6.809 8.086 7.295 +ATOM 1374 H1 HOH 444 7.108 8.905 6.901 +ATOM 1375 H2 HOH 444 6.199 8.359 7.981 +ATOM 1376 O HOH 445 6.809 8.086 10.397 +ATOM 1377 H1 HOH 445 7.447 7.595 10.915 +ATOM 1378 H2 HOH 445 6.196 7.423 10.080 +ATOM 1379 O HOH 446 6.809 8.086 13.499 +ATOM 1380 H1 HOH 446 6.399 8.691 12.881 +ATOM 1381 H2 HOH 446 6.221 7.332 13.522 +ATOM 1382 O HOH 447 6.809 8.086 16.601 +ATOM 1383 H1 HOH 447 6.064 8.196 16.011 +ATOM 1384 H2 HOH 447 6.815 7.152 16.810 +ATOM 1385 O HOH 448 6.809 11.188 -20.623 +ATOM 1386 H1 HOH 448 6.940 11.939 -21.202 +ATOM 1387 H2 HOH 448 6.599 10.465 -21.214 +ATOM 1388 O HOH 449 6.809 11.188 -17.521 +ATOM 1389 H1 HOH 449 6.159 10.485 -17.509 +ATOM 1390 H2 HOH 449 7.314 11.062 -16.719 +ATOM 1391 O HOH 450 6.809 11.188 -14.419 +ATOM 1392 H1 HOH 450 6.342 11.879 -14.889 +ATOM 1393 H2 HOH 450 7.560 10.985 -14.976 +ATOM 1394 O HOH 451 6.809 11.188 -11.317 +ATOM 1395 H1 HOH 451 6.772 11.565 -10.438 +ATOM 1396 H2 HOH 451 7.352 11.798 -11.817 +ATOM 1397 O HOH 452 6.809 11.188 -8.215 +ATOM 1398 H1 HOH 452 6.928 10.762 -7.366 +ATOM 1399 H2 HOH 452 6.073 10.725 -8.615 +ATOM 1400 O HOH 453 6.809 11.188 -5.113 +ATOM 1401 H1 HOH 453 7.430 11.402 -4.417 +ATOM 1402 H2 HOH 453 5.971 11.526 -4.799 +ATOM 1403 O HOH 454 6.809 11.188 -2.011 +ATOM 1404 H1 HOH 454 7.364 11.937 -1.795 +ATOM 1405 H2 HOH 454 7.077 10.505 -1.396 +ATOM 1406 O HOH 455 6.809 11.188 1.091 +ATOM 1407 H1 HOH 455 7.356 10.694 0.481 +ATOM 1408 H2 HOH 455 6.648 12.021 0.648 +ATOM 1409 O HOH 456 6.809 11.188 4.193 +ATOM 1410 H1 HOH 456 6.447 11.133 3.309 +ATOM 1411 H2 HOH 456 7.601 10.652 4.162 +ATOM 1412 O HOH 457 6.809 11.188 7.295 +ATOM 1413 H1 HOH 457 7.121 10.531 6.673 +ATOM 1414 H2 HOH 457 6.023 10.800 7.680 +ATOM 1415 O HOH 458 6.809 11.188 10.397 +ATOM 1416 H1 HOH 458 6.196 10.466 10.533 +ATOM 1417 H2 HOH 458 7.128 11.400 11.274 +ATOM 1418 O HOH 459 6.809 11.188 13.499 +ATOM 1419 H1 HOH 459 7.474 11.868 13.606 +ATOM 1420 H2 HOH 459 7.053 10.738 12.691 +ATOM 1421 O HOH 460 6.809 11.188 16.601 +ATOM 1422 H1 HOH 460 6.685 10.247 16.724 +ATOM 1423 H2 HOH 460 6.266 11.405 15.844 +ATOM 1424 O HOH 461 6.809 14.290 -17.521 +ATOM 1425 H1 HOH 461 6.463 14.100 -18.393 +ATOM 1426 H2 HOH 461 7.432 13.584 -17.351 +ATOM 1427 O HOH 462 6.809 14.290 -14.419 +ATOM 1428 H1 HOH 462 6.144 14.741 -13.900 +ATOM 1429 H2 HOH 462 6.315 13.852 -15.112 +ATOM 1430 O HOH 463 6.809 14.290 -11.317 +ATOM 1431 H1 HOH 463 6.084 13.758 -11.645 +ATOM 1432 H2 HOH 463 6.471 14.686 -10.514 +ATOM 1433 O HOH 464 6.809 14.290 -8.215 +ATOM 1434 H1 HOH 464 6.250 13.745 -7.662 +ATOM 1435 H2 HOH 464 7.384 13.669 -8.662 +ATOM 1436 O HOH 465 6.809 14.290 -5.113 +ATOM 1437 H1 HOH 465 6.094 13.874 -4.633 +ATOM 1438 H2 HOH 465 6.482 14.370 -6.009 +ATOM 1439 O HOH 466 6.809 14.290 -2.011 +ATOM 1440 H1 HOH 466 7.558 14.469 -2.579 +ATOM 1441 H2 HOH 466 6.304 15.103 -2.018 +ATOM 1442 O HOH 467 6.809 14.290 1.091 +ATOM 1443 H1 HOH 467 7.485 13.993 0.483 +ATOM 1444 H2 HOH 467 6.970 13.790 1.891 +ATOM 1445 O HOH 468 6.809 14.290 4.193 +ATOM 1446 H1 HOH 468 6.009 14.337 3.670 +ATOM 1447 H2 HOH 468 7.208 13.455 3.949 +ATOM 1448 O HOH 469 6.809 14.290 7.295 +ATOM 1449 H1 HOH 469 7.322 13.540 6.996 +ATOM 1450 H2 HOH 469 6.247 13.937 7.984 +ATOM 1451 O HOH 470 6.809 14.290 10.397 +ATOM 1452 H1 HOH 470 6.417 14.519 11.240 +ATOM 1453 H2 HOH 470 7.267 15.085 10.123 +ATOM 1454 O HOH 471 6.809 14.290 13.499 +ATOM 1455 H1 HOH 471 7.541 14.734 13.927 +ATOM 1456 H2 HOH 471 7.221 13.638 12.933 +ATOM 1457 O HOH 472 6.809 17.392 -14.419 +ATOM 1458 H1 HOH 472 7.008 17.656 -15.317 +ATOM 1459 H2 HOH 472 6.126 18.000 -14.136 +ATOM 1460 O HOH 473 6.809 17.392 -11.317 +ATOM 1461 H1 HOH 473 7.427 18.021 -11.689 +ATOM 1462 H2 HOH 473 6.227 17.921 -10.772 +ATOM 1463 O HOH 474 6.809 17.392 -8.215 +ATOM 1464 H1 HOH 474 6.586 16.839 -7.467 +ATOM 1465 H2 HOH 474 6.296 17.034 -8.939 +ATOM 1466 O HOH 475 6.809 17.392 -5.113 +ATOM 1467 H1 HOH 475 7.402 17.182 -4.392 +ATOM 1468 H2 HOH 475 6.750 18.347 -5.105 +ATOM 1469 O HOH 476 6.809 17.392 -2.011 +ATOM 1470 H1 HOH 476 5.873 17.571 -2.095 +ATOM 1471 H2 HOH 476 7.099 17.959 -1.297 +ATOM 1472 O HOH 477 6.809 17.392 1.091 +ATOM 1473 H1 HOH 477 7.158 18.198 0.710 +ATOM 1474 H2 HOH 477 5.981 17.249 0.634 +ATOM 1475 O HOH 478 6.809 17.392 4.193 +ATOM 1476 H1 HOH 478 6.208 16.833 3.702 +ATOM 1477 H2 HOH 478 7.680 17.098 3.930 +ATOM 1478 O HOH 479 6.809 17.392 7.295 +ATOM 1479 H1 HOH 479 6.140 17.160 7.938 +ATOM 1480 H2 HOH 479 6.786 18.348 7.260 +ATOM 1481 O HOH 480 6.809 17.392 10.397 +ATOM 1482 H1 HOH 480 7.145 17.365 11.293 +ATOM 1483 H2 HOH 480 7.424 17.955 9.927 +ATOM 1484 O HOH 481 6.809 20.494 -11.317 +ATOM 1485 H1 HOH 481 7.383 20.233 -10.598 +ATOM 1486 H2 HOH 481 7.401 20.644 -12.054 +ATOM 1487 O HOH 482 6.809 20.494 -8.215 +ATOM 1488 H1 HOH 482 6.612 20.629 -7.288 +ATOM 1489 H2 HOH 482 7.513 21.115 -8.404 +ATOM 1490 O HOH 483 6.809 20.494 -5.113 +ATOM 1491 H1 HOH 483 6.807 19.579 -4.835 +ATOM 1492 H2 HOH 483 7.736 20.722 -5.180 +ATOM 1493 O HOH 484 6.809 20.494 -2.011 +ATOM 1494 H1 HOH 484 7.305 20.011 -1.351 +ATOM 1495 H2 HOH 484 7.323 20.402 -2.813 +ATOM 1496 O HOH 485 6.809 20.494 1.091 +ATOM 1497 H1 HOH 485 6.182 20.486 1.814 +ATOM 1498 H2 HOH 485 7.128 21.396 1.061 +ATOM 1499 O HOH 486 6.809 20.494 4.193 +ATOM 1500 H1 HOH 486 7.241 20.550 5.045 +ATOM 1501 H2 HOH 486 7.018 21.323 3.763 +ATOM 1502 O HOH 487 6.809 20.494 7.295 +ATOM 1503 H1 HOH 487 7.492 20.384 6.634 +ATOM 1504 H2 HOH 487 6.757 21.440 7.432 +ATOM 1505 O HOH 488 6.809 23.596 -8.215 +ATOM 1506 H1 HOH 488 6.202 22.955 -7.846 +ATOM 1507 H2 HOH 488 7.677 23.267 -7.985 +ATOM 1508 O HOH 489 6.809 23.596 -5.113 +ATOM 1509 H1 HOH 489 6.580 23.945 -4.252 +ATOM 1510 H2 HOH 489 7.765 23.635 -5.141 +ATOM 1511 O HOH 490 6.809 23.596 -2.011 +ATOM 1512 H1 HOH 490 6.352 24.326 -1.593 +ATOM 1513 H2 HOH 490 6.981 22.982 -1.298 +ATOM 1514 O HOH 491 6.809 23.596 1.091 +ATOM 1515 H1 HOH 491 6.734 24.427 1.560 +ATOM 1516 H2 HOH 491 6.030 23.104 1.350 +ATOM 1517 O HOH 492 6.809 23.596 4.193 +ATOM 1518 H1 HOH 492 6.955 23.345 3.281 +ATOM 1519 H2 HOH 492 6.093 24.231 4.156 +ATOM 1520 O HOH 493 9.911 -13.628 -8.215 +ATOM 1521 H1 HOH 493 9.124 -13.342 -8.679 +ATOM 1522 H2 HOH 493 10.196 -14.411 -8.687 +ATOM 1523 O HOH 494 9.911 -13.628 -5.113 +ATOM 1524 H1 HOH 494 9.527 -13.203 -5.879 +ATOM 1525 H2 HOH 494 9.343 -13.372 -4.387 +ATOM 1526 O HOH 495 9.911 -13.628 -2.011 +ATOM 1527 H1 HOH 495 9.912 -14.552 -1.760 +ATOM 1528 H2 HOH 495 9.021 -13.330 -1.823 +ATOM 1529 O HOH 496 9.911 -13.628 1.091 +ATOM 1530 H1 HOH 496 9.141 -13.474 0.544 +ATOM 1531 H2 HOH 496 9.798 -14.521 1.417 +ATOM 1532 O HOH 497 9.911 -13.628 4.193 +ATOM 1533 H1 HOH 497 9.780 -14.576 4.165 +ATOM 1534 H2 HOH 497 10.705 -13.481 3.680 +ATOM 1535 O HOH 498 9.911 -10.526 -14.419 +ATOM 1536 H1 HOH 498 10.566 -10.620 -13.727 +ATOM 1537 H2 HOH 498 9.115 -10.906 -14.049 +ATOM 1538 O HOH 499 9.911 -10.526 -11.317 +ATOM 1539 H1 HOH 499 10.459 -11.105 -10.787 +ATOM 1540 H2 HOH 499 9.027 -10.650 -10.972 +ATOM 1541 O HOH 500 9.911 -10.526 -8.215 +ATOM 1542 H1 HOH 500 9.872 -9.634 -8.559 +ATOM 1543 H2 HOH 500 10.262 -11.047 -8.937 +ATOM 1544 O HOH 501 9.911 -10.526 -5.113 +ATOM 1545 H1 HOH 501 9.702 -9.693 -4.691 +ATOM 1546 H2 HOH 501 10.336 -10.280 -5.934 +ATOM 1547 O HOH 502 9.911 -10.526 -2.011 +ATOM 1548 H1 HOH 502 10.676 -10.164 -1.565 +ATOM 1549 H2 HOH 502 10.264 -11.220 -2.568 +ATOM 1550 O HOH 503 9.911 -10.526 1.091 +ATOM 1551 H1 HOH 503 9.126 -10.902 1.489 +ATOM 1552 H2 HOH 503 10.121 -11.119 0.369 +ATOM 1553 O HOH 504 9.911 -10.526 4.193 +ATOM 1554 H1 HOH 504 9.280 -10.878 3.565 +ATOM 1555 H2 HOH 504 10.560 -10.075 3.654 +ATOM 1556 O HOH 505 9.911 -10.526 7.295 +ATOM 1557 H1 HOH 505 9.920 -11.440 7.581 +ATOM 1558 H2 HOH 505 9.036 -10.213 7.523 +ATOM 1559 O HOH 506 9.911 -10.526 10.397 +ATOM 1560 H1 HOH 506 9.158 -10.440 10.981 +ATOM 1561 H2 HOH 506 9.886 -9.738 9.855 +ATOM 1562 O HOH 507 9.911 -7.424 -17.521 +ATOM 1563 H1 HOH 507 10.681 -7.395 -18.089 +ATOM 1564 H2 HOH 507 10.006 -8.240 -17.030 +ATOM 1565 O HOH 508 9.911 -7.424 -14.419 +ATOM 1566 H1 HOH 508 9.068 -7.873 -14.471 +ATOM 1567 H2 HOH 508 10.264 -7.674 -13.566 +ATOM 1568 O HOH 509 9.911 -7.424 -11.317 +ATOM 1569 H1 HOH 509 9.670 -7.006 -12.144 +ATOM 1570 H2 HOH 509 10.491 -8.142 -11.571 +ATOM 1571 O HOH 510 9.911 -7.424 -8.215 +ATOM 1572 H1 HOH 510 10.204 -8.291 -7.935 +ATOM 1573 H2 HOH 510 9.484 -7.576 -9.058 +ATOM 1574 O HOH 511 9.911 -7.424 -5.113 +ATOM 1575 H1 HOH 511 10.706 -7.165 -4.647 +ATOM 1576 H2 HOH 511 10.141 -7.352 -6.039 +ATOM 1577 O HOH 512 9.911 -7.424 -2.011 +ATOM 1578 H1 HOH 512 10.494 -7.280 -2.756 +ATOM 1579 H2 HOH 512 10.289 -6.900 -1.305 +ATOM 1580 O HOH 513 9.911 -7.424 1.091 +ATOM 1581 H1 HOH 513 10.187 -8.315 0.874 +ATOM 1582 H2 HOH 513 10.039 -6.930 0.282 +ATOM 1583 O HOH 514 9.911 -7.424 4.193 +ATOM 1584 H1 HOH 514 9.205 -7.842 3.700 +ATOM 1585 H2 HOH 514 10.616 -8.071 4.195 +ATOM 1586 O HOH 515 9.911 -7.424 7.295 +ATOM 1587 H1 HOH 515 10.592 -7.411 7.967 +ATOM 1588 H2 HOH 515 10.146 -8.160 6.730 +ATOM 1589 O HOH 516 9.911 -7.424 10.397 +ATOM 1590 H1 HOH 516 9.719 -8.136 9.787 +ATOM 1591 H2 HOH 516 10.539 -6.872 9.932 +ATOM 1592 O HOH 517 9.911 -7.424 13.499 +ATOM 1593 H1 HOH 517 9.516 -6.935 12.778 +ATOM 1594 H2 HOH 517 10.164 -8.260 13.108 +ATOM 1595 O HOH 518 9.911 -4.322 -17.521 +ATOM 1596 H1 HOH 518 9.307 -4.926 -17.089 +ATOM 1597 H2 HOH 518 10.733 -4.809 -17.584 +ATOM 1598 O HOH 519 9.911 -4.322 -14.419 +ATOM 1599 H1 HOH 519 10.368 -3.702 -13.852 +ATOM 1600 H2 HOH 519 9.362 -3.774 -14.980 +ATOM 1601 O HOH 520 9.911 -4.322 -11.317 +ATOM 1602 H1 HOH 520 10.389 -5.043 -11.726 +ATOM 1603 H2 HOH 520 10.508 -3.987 -10.648 +ATOM 1604 O HOH 521 9.911 -4.322 -8.215 +ATOM 1605 H1 HOH 521 9.511 -3.850 -8.945 +ATOM 1606 H2 HOH 521 10.691 -3.812 -7.998 +ATOM 1607 O HOH 522 9.911 -4.322 -5.113 +ATOM 1608 H1 HOH 522 9.048 -4.692 -4.925 +ATOM 1609 H2 HOH 522 10.457 -4.602 -4.378 +ATOM 1610 O HOH 523 9.911 -4.322 -2.011 +ATOM 1611 H1 HOH 523 9.218 -4.681 -2.564 +ATOM 1612 H2 HOH 523 10.370 -3.700 -2.575 +ATOM 1613 O HOH 524 9.911 -4.322 1.091 +ATOM 1614 H1 HOH 524 8.956 -4.308 1.157 +ATOM 1615 H2 HOH 524 10.187 -4.965 1.744 +ATOM 1616 O HOH 525 9.911 -4.322 4.193 +ATOM 1617 H1 HOH 525 8.976 -4.146 4.301 +ATOM 1618 H2 HOH 525 10.040 -5.184 4.590 +ATOM 1619 O HOH 526 9.911 -4.322 7.295 +ATOM 1620 H1 HOH 526 9.340 -4.435 6.535 +ATOM 1621 H2 HOH 526 9.363 -4.557 8.044 +ATOM 1622 O HOH 527 9.911 -4.322 10.397 +ATOM 1623 H1 HOH 527 9.842 -3.379 10.543 +ATOM 1624 H2 HOH 527 9.116 -4.549 9.915 +ATOM 1625 O HOH 528 9.911 -4.322 13.499 +ATOM 1626 H1 HOH 528 10.692 -4.699 13.904 +ATOM 1627 H2 HOH 528 9.359 -4.064 14.237 +ATOM 1628 O HOH 529 9.911 -1.220 -20.623 +ATOM 1629 H1 HOH 529 10.440 -1.399 -21.400 +ATOM 1630 H2 HOH 529 9.677 -0.295 -20.700 +ATOM 1631 O HOH 530 9.911 -1.220 -17.521 +ATOM 1632 H1 HOH 530 10.564 -1.919 -17.544 +ATOM 1633 H2 HOH 530 9.951 -0.827 -18.393 +ATOM 1634 O HOH 531 9.911 -1.220 -14.419 +ATOM 1635 H1 HOH 531 10.803 -1.319 -14.086 +ATOM 1636 H2 HOH 531 9.382 -1.044 -13.641 +ATOM 1637 O HOH 532 9.911 -1.220 -11.317 +ATOM 1638 H1 HOH 532 10.524 -0.500 -11.171 +ATOM 1639 H2 HOH 532 10.453 -1.931 -11.657 +ATOM 1640 O HOH 533 9.911 -1.220 -8.215 +ATOM 1641 H1 HOH 533 9.679 -2.100 -7.918 +ATOM 1642 H2 HOH 533 10.175 -1.337 -9.128 +ATOM 1643 O HOH 534 9.911 -1.220 -5.113 +ATOM 1644 H1 HOH 534 9.234 -0.548 -5.031 +ATOM 1645 H2 HOH 534 9.451 -1.982 -5.464 +ATOM 1646 O HOH 535 9.911 -1.220 -2.011 +ATOM 1647 H1 HOH 535 9.374 -1.999 -2.157 +ATOM 1648 H2 HOH 535 10.682 -1.354 -2.561 +ATOM 1649 O HOH 536 9.911 -1.220 1.091 +ATOM 1650 H1 HOH 536 10.349 -1.915 1.582 +ATOM 1651 H2 HOH 536 10.295 -0.410 1.427 +ATOM 1652 O HOH 537 9.911 -1.220 4.193 +ATOM 1653 H1 HOH 537 10.686 -0.793 4.558 +ATOM 1654 H2 HOH 537 9.338 -0.498 3.937 +ATOM 1655 O HOH 538 9.911 -1.220 7.295 +ATOM 1656 H1 HOH 538 9.183 -0.871 6.781 +ATOM 1657 H2 HOH 538 10.130 -0.518 7.908 +ATOM 1658 O HOH 539 9.911 -1.220 10.397 +ATOM 1659 H1 HOH 539 10.100 -2.158 10.413 +ATOM 1660 H2 HOH 539 9.115 -1.127 10.920 +ATOM 1661 O HOH 540 9.911 -1.220 13.499 +ATOM 1662 H1 HOH 540 9.497 -1.173 14.361 +ATOM 1663 H2 HOH 540 9.370 -1.837 13.007 +ATOM 1664 O HOH 541 9.911 -1.220 16.601 +ATOM 1665 H1 HOH 541 9.204 -1.794 16.896 +ATOM 1666 H2 HOH 541 9.484 -0.379 16.437 +ATOM 1667 O HOH 542 9.911 1.882 -20.623 +ATOM 1668 H1 HOH 542 10.450 2.077 -19.857 +ATOM 1669 H2 HOH 542 10.461 1.317 -21.166 +ATOM 1670 O HOH 543 9.911 1.882 -17.521 +ATOM 1671 H1 HOH 543 9.288 2.321 -16.943 +ATOM 1672 H2 HOH 543 9.804 0.952 -17.324 +ATOM 1673 O HOH 544 9.911 1.882 -14.419 +ATOM 1674 H1 HOH 544 10.775 1.510 -14.594 +ATOM 1675 H2 HOH 544 10.060 2.513 -13.716 +ATOM 1676 O HOH 545 9.911 1.882 -11.317 +ATOM 1677 H1 HOH 545 10.382 1.218 -11.821 +ATOM 1678 H2 HOH 545 10.105 2.705 -11.764 +ATOM 1679 O HOH 546 9.911 1.882 -8.215 +ATOM 1680 H1 HOH 546 9.261 2.319 -7.666 +ATOM 1681 H2 HOH 546 10.748 2.254 -7.938 +ATOM 1682 O HOH 547 9.911 1.882 -5.113 +ATOM 1683 H1 HOH 547 9.377 1.317 -4.555 +ATOM 1684 H2 HOH 547 10.224 2.571 -4.527 +ATOM 1685 O HOH 548 9.911 1.882 -2.011 +ATOM 1686 H1 HOH 548 9.845 2.644 -2.586 +ATOM 1687 H2 HOH 548 10.061 1.146 -2.604 +ATOM 1688 O HOH 549 9.911 1.882 1.091 +ATOM 1689 H1 HOH 549 9.464 2.672 1.393 +ATOM 1690 H2 HOH 549 9.609 1.765 0.190 +ATOM 1691 O HOH 550 9.911 1.882 4.193 +ATOM 1692 H1 HOH 550 10.552 1.355 4.670 +ATOM 1693 H2 HOH 550 9.183 1.986 4.806 +ATOM 1694 O HOH 551 9.911 1.882 7.295 +ATOM 1695 H1 HOH 551 9.462 1.814 6.453 +ATOM 1696 H2 HOH 551 10.652 1.282 7.220 +ATOM 1697 O HOH 552 9.911 1.882 10.397 +ATOM 1698 H1 HOH 552 9.024 1.559 10.241 +ATOM 1699 H2 HOH 552 10.143 2.344 9.592 +ATOM 1700 O HOH 553 9.911 1.882 13.499 +ATOM 1701 H1 HOH 553 9.682 2.250 14.352 +ATOM 1702 H2 HOH 553 9.256 1.201 13.349 +ATOM 1703 O HOH 554 9.911 1.882 16.601 +ATOM 1704 H1 HOH 554 9.450 1.268 16.030 +ATOM 1705 H2 HOH 554 10.823 1.838 16.315 +ATOM 1706 O HOH 555 9.911 4.984 -20.623 +ATOM 1707 H1 HOH 555 9.270 4.850 -21.321 +ATOM 1708 H2 HOH 555 9.422 4.827 -19.816 +ATOM 1709 O HOH 556 9.911 4.984 -17.521 +ATOM 1710 H1 HOH 556 10.344 5.257 -16.713 +ATOM 1711 H2 HOH 556 9.206 4.405 -17.232 +ATOM 1712 O HOH 557 9.911 4.984 -14.419 +ATOM 1713 H1 HOH 557 9.233 5.603 -14.150 +ATOM 1714 H2 HOH 557 10.022 4.406 -13.665 +ATOM 1715 O HOH 558 9.911 4.984 -11.317 +ATOM 1716 H1 HOH 558 10.552 5.657 -11.090 +ATOM 1717 H2 HOH 558 10.097 4.263 -10.716 +ATOM 1718 O HOH 559 9.911 4.984 -8.215 +ATOM 1719 H1 HOH 559 9.189 5.110 -7.600 +ATOM 1720 H2 HOH 559 10.577 4.518 -7.710 +ATOM 1721 O HOH 560 9.911 4.984 -5.113 +ATOM 1722 H1 HOH 560 10.464 5.488 -4.516 +ATOM 1723 H2 HOH 560 10.515 4.653 -5.778 +ATOM 1724 O HOH 561 9.911 4.984 1.091 +ATOM 1725 H1 HOH 561 10.087 4.895 0.155 +ATOM 1726 H2 HOH 561 10.572 5.602 1.402 +ATOM 1727 O HOH 562 9.911 4.984 4.193 +ATOM 1728 H1 HOH 562 9.354 4.485 4.791 +ATOM 1729 H2 HOH 562 10.491 4.330 3.803 +ATOM 1730 O HOH 563 9.911 4.984 7.295 +ATOM 1731 H1 HOH 563 10.604 5.520 7.680 +ATOM 1732 H2 HOH 563 10.249 4.735 6.435 +ATOM 1733 O HOH 564 9.911 4.984 10.397 +ATOM 1734 H1 HOH 564 9.302 4.620 9.755 +ATOM 1735 H2 HOH 564 10.636 5.325 9.874 +ATOM 1736 O HOH 565 9.911 4.984 13.499 +ATOM 1737 H1 HOH 565 9.443 4.694 14.282 +ATOM 1738 H2 HOH 565 10.823 5.059 13.779 +ATOM 1739 O HOH 566 9.911 4.984 16.601 +ATOM 1740 H1 HOH 566 9.595 4.341 17.236 +ATOM 1741 H2 HOH 566 10.014 4.489 15.789 +ATOM 1742 O HOH 567 9.911 8.086 -20.623 +ATOM 1743 H1 HOH 567 9.340 8.753 -20.243 +ATOM 1744 H2 HOH 567 10.722 8.552 -20.826 +ATOM 1745 O HOH 568 9.911 8.086 -17.521 +ATOM 1746 H1 HOH 568 10.334 8.724 -18.096 +ATOM 1747 H2 HOH 568 8.976 8.275 -17.600 +ATOM 1748 O HOH 569 9.911 8.086 -14.419 +ATOM 1749 H1 HOH 569 10.554 7.910 -15.106 +ATOM 1750 H2 HOH 569 10.212 7.571 -13.671 +ATOM 1751 O HOH 570 9.911 8.086 -11.317 +ATOM 1752 H1 HOH 570 10.438 8.576 -11.948 +ATOM 1753 H2 HOH 570 10.550 7.600 -10.796 +ATOM 1754 O HOH 571 9.911 8.086 -8.215 +ATOM 1755 H1 HOH 571 10.505 7.592 -8.780 +ATOM 1756 H2 HOH 571 9.215 8.384 -8.801 +ATOM 1757 O HOH 572 9.911 8.086 -5.113 +ATOM 1758 H1 HOH 572 10.509 8.298 -5.829 +ATOM 1759 H2 HOH 572 9.187 8.704 -5.214 +ATOM 1760 O HOH 573 9.911 8.086 1.091 +ATOM 1761 H1 HOH 573 9.279 8.561 1.631 +ATOM 1762 H2 HOH 573 9.729 7.163 1.265 +ATOM 1763 O HOH 574 9.911 8.086 4.193 +ATOM 1764 H1 HOH 574 9.329 7.330 4.269 +ATOM 1765 H2 HOH 574 9.548 8.597 3.470 +ATOM 1766 O HOH 575 9.911 8.086 7.295 +ATOM 1767 H1 HOH 575 10.190 8.921 7.670 +ATOM 1768 H2 HOH 575 10.635 7.488 7.478 +ATOM 1769 O HOH 576 9.911 8.086 10.397 +ATOM 1770 H1 HOH 576 9.068 8.218 9.964 +ATOM 1771 H2 HOH 576 10.034 7.137 10.400 +ATOM 1772 O HOH 577 9.911 8.086 13.499 +ATOM 1773 H1 HOH 577 9.300 7.710 14.132 +ATOM 1774 H2 HOH 577 9.876 9.028 13.664 +ATOM 1775 O HOH 578 9.911 8.086 16.601 +ATOM 1776 H1 HOH 578 10.444 7.335 16.862 +ATOM 1777 H2 HOH 578 9.042 7.719 16.439 +ATOM 1778 O HOH 579 9.911 11.188 -20.623 +ATOM 1779 H1 HOH 579 10.733 11.650 -20.457 +ATOM 1780 H2 HOH 579 9.439 11.751 -21.237 +ATOM 1781 O HOH 580 9.911 11.188 -17.521 +ATOM 1782 H1 HOH 580 9.251 11.694 -17.996 +ATOM 1783 H2 HOH 580 9.455 10.869 -16.743 +ATOM 1784 O HOH 581 9.911 11.188 -14.419 +ATOM 1785 H1 HOH 581 10.634 11.223 -13.793 +ATOM 1786 H2 HOH 581 9.291 10.569 -14.035 +ATOM 1787 O HOH 582 9.911 11.188 -11.317 +ATOM 1788 H1 HOH 582 10.415 10.611 -10.744 +ATOM 1789 H2 HOH 582 10.409 11.209 -12.134 +ATOM 1790 O HOH 583 9.911 11.188 -8.215 +ATOM 1791 H1 HOH 583 9.421 11.164 -7.394 +ATOM 1792 H2 HOH 583 9.252 11.383 -8.882 +ATOM 1793 O HOH 584 9.911 11.188 -5.113 +ATOM 1794 H1 HOH 584 9.899 11.932 -5.715 +ATOM 1795 H2 HOH 584 10.668 11.348 -4.549 +ATOM 1796 O HOH 585 9.911 11.188 -2.011 +ATOM 1797 H1 HOH 585 9.686 11.798 -2.713 +ATOM 1798 H2 HOH 585 9.082 11.025 -1.561 +ATOM 1799 O HOH 586 9.911 11.188 1.091 +ATOM 1800 H1 HOH 586 9.948 10.836 1.980 +ATOM 1801 H2 HOH 586 9.196 11.824 1.114 +ATOM 1802 O HOH 587 9.911 11.188 4.193 +ATOM 1803 H1 HOH 587 10.160 12.076 4.450 +ATOM 1804 H2 HOH 587 10.725 10.790 3.887 +ATOM 1805 O HOH 588 9.911 11.188 7.295 +ATOM 1806 H1 HOH 588 10.545 10.815 6.683 +ATOM 1807 H2 HOH 588 9.114 11.298 6.777 +ATOM 1808 O HOH 589 9.911 11.188 10.397 +ATOM 1809 H1 HOH 589 10.322 11.723 11.077 +ATOM 1810 H2 HOH 589 9.073 10.923 10.775 +ATOM 1811 O HOH 590 9.911 11.188 13.499 +ATOM 1812 H1 HOH 590 9.252 11.856 13.313 +ATOM 1813 H2 HOH 590 9.668 10.844 14.359 +ATOM 1814 O HOH 591 9.911 11.188 16.601 +ATOM 1815 H1 HOH 591 9.489 10.330 16.565 +ATOM 1816 H2 HOH 591 10.775 11.015 16.975 +ATOM 1817 O HOH 592 9.911 14.290 -17.521 +ATOM 1818 H1 HOH 592 9.736 14.396 -16.586 +ATOM 1819 H2 HOH 592 10.830 14.028 -17.565 +ATOM 1820 O HOH 593 9.911 14.290 -14.419 +ATOM 1821 H1 HOH 593 9.957 13.525 -14.992 +ATOM 1822 H2 HOH 593 10.745 14.289 -13.950 +ATOM 1823 O HOH 594 9.911 14.290 -11.317 +ATOM 1824 H1 HOH 594 9.275 14.889 -11.708 +ATOM 1825 H2 HOH 594 9.441 13.460 -11.236 +ATOM 1826 O HOH 595 9.911 14.290 -8.215 +ATOM 1827 H1 HOH 595 10.073 14.991 -8.846 +ATOM 1828 H2 HOH 595 9.786 14.742 -7.381 +ATOM 1829 O HOH 596 9.911 14.290 -5.113 +ATOM 1830 H1 HOH 596 9.082 14.098 -5.550 +ATOM 1831 H2 HOH 596 9.938 15.245 -5.060 +ATOM 1832 O HOH 597 9.911 14.290 -2.011 +ATOM 1833 H1 HOH 597 10.824 14.502 -1.817 +ATOM 1834 H2 HOH 597 9.591 13.861 -1.218 +ATOM 1835 O HOH 598 9.911 14.290 1.091 +ATOM 1836 H1 HOH 598 9.782 14.164 0.151 +ATOM 1837 H2 HOH 598 10.303 13.471 1.392 +ATOM 1838 O HOH 599 9.911 14.290 4.193 +ATOM 1839 H1 HOH 599 10.113 14.992 4.812 +ATOM 1840 H2 HOH 599 9.415 13.653 4.707 +ATOM 1841 O HOH 600 9.911 14.290 7.295 +ATOM 1842 H1 HOH 600 10.494 14.748 7.901 +ATOM 1843 H2 HOH 600 9.662 13.491 7.760 +ATOM 1844 O HOH 601 9.911 14.290 10.397 +ATOM 1845 H1 HOH 601 9.533 13.698 9.747 +ATOM 1846 H2 HOH 601 10.796 13.955 10.541 +ATOM 1847 O HOH 602 9.911 14.290 13.499 +ATOM 1848 H1 HOH 602 9.642 14.103 12.600 +ATOM 1849 H2 HOH 602 10.400 13.514 13.770 +ATOM 1850 O HOH 603 9.911 17.392 -17.521 +ATOM 1851 H1 HOH 603 10.675 17.950 -17.377 +ATOM 1852 H2 HOH 603 9.173 17.908 -17.196 +ATOM 1853 O HOH 604 9.911 17.392 -14.419 +ATOM 1854 H1 HOH 604 10.083 16.624 -14.963 +ATOM 1855 H2 HOH 604 9.363 17.064 -13.706 +ATOM 1856 O HOH 605 9.911 17.392 -11.317 +ATOM 1857 H1 HOH 605 9.240 17.585 -11.972 +ATOM 1858 H2 HOH 605 10.639 17.029 -11.820 +ATOM 1859 O HOH 606 9.911 17.392 -8.215 +ATOM 1860 H1 HOH 606 9.177 17.714 -8.738 +ATOM 1861 H2 HOH 606 9.605 16.558 -7.860 +ATOM 1862 O HOH 607 9.911 17.392 -5.113 +ATOM 1863 H1 HOH 607 9.342 16.890 -4.530 +ATOM 1864 H2 HOH 607 9.521 17.285 -5.980 +ATOM 1865 O HOH 608 9.911 17.392 -2.011 +ATOM 1866 H1 HOH 608 10.320 16.816 -2.656 +ATOM 1867 H2 HOH 608 10.292 18.253 -2.182 +ATOM 1868 O HOH 609 9.911 17.392 1.091 +ATOM 1869 H1 HOH 609 9.144 17.352 0.520 +ATOM 1870 H2 HOH 609 9.586 17.780 1.903 +ATOM 1871 O HOH 610 9.911 17.392 4.193 +ATOM 1872 H1 HOH 610 10.304 16.899 4.913 +ATOM 1873 H2 HOH 610 10.333 17.046 3.407 +ATOM 1874 O HOH 611 9.911 17.392 7.295 +ATOM 1875 H1 HOH 611 9.266 16.829 7.722 +ATOM 1876 H2 HOH 611 9.783 17.238 6.360 +ATOM 1877 O HOH 612 9.911 17.392 10.397 +ATOM 1878 H1 HOH 612 9.671 16.685 10.995 +ATOM 1879 H2 HOH 612 9.125 17.539 9.872 +ATOM 1880 O HOH 613 9.911 17.392 13.499 +ATOM 1881 H1 HOH 613 10.531 17.493 12.778 +ATOM 1882 H2 HOH 613 9.051 17.393 13.079 +ATOM 1883 O HOH 614 9.911 20.494 -14.419 +ATOM 1884 H1 HOH 614 10.115 20.134 -15.282 +ATOM 1885 H2 HOH 614 9.115 20.037 -14.150 +ATOM 1886 O HOH 615 9.911 20.494 -11.317 +ATOM 1887 H1 HOH 615 10.029 21.403 -11.595 +ATOM 1888 H2 HOH 615 10.687 20.302 -10.791 +ATOM 1889 O HOH 616 9.911 20.494 -8.215 +ATOM 1890 H1 HOH 616 10.270 20.993 -7.481 +ATOM 1891 H2 HOH 616 10.675 20.092 -8.629 +ATOM 1892 O HOH 617 9.911 20.494 -5.113 +ATOM 1893 H1 HOH 617 10.471 20.733 -5.851 +ATOM 1894 H2 HOH 617 9.352 19.796 -5.452 +ATOM 1895 O HOH 618 9.911 20.494 -2.011 +ATOM 1896 H1 HOH 618 10.723 20.977 -2.167 +ATOM 1897 H2 HOH 618 9.690 20.685 -1.100 +ATOM 1898 O HOH 619 9.911 20.494 1.091 +ATOM 1899 H1 HOH 619 10.526 20.520 1.824 +ATOM 1900 H2 HOH 619 9.221 19.897 1.378 +ATOM 1901 O HOH 620 9.911 20.494 4.193 +ATOM 1902 H1 HOH 620 9.574 19.605 4.301 +ATOM 1903 H2 HOH 620 9.332 20.893 3.543 +ATOM 1904 O HOH 621 9.911 20.494 7.295 +ATOM 1905 H1 HOH 621 10.163 19.855 6.629 +ATOM 1906 H2 HOH 621 9.074 20.174 7.631 +ATOM 1907 O HOH 622 9.911 20.494 10.397 +ATOM 1908 H1 HOH 622 10.468 20.364 11.164 +ATOM 1909 H2 HOH 622 10.402 20.102 9.675 +ATOM 1910 O HOH 623 9.911 23.596 -8.215 +ATOM 1911 H1 HOH 623 9.313 23.137 -8.805 +ATOM 1912 H2 HOH 623 9.932 23.055 -7.426 +ATOM 1913 O HOH 624 9.911 23.596 -5.113 +ATOM 1914 H1 HOH 624 9.876 23.966 -4.231 +ATOM 1915 H2 HOH 624 8.994 23.519 -5.377 +ATOM 1916 O HOH 625 9.911 23.596 -2.011 +ATOM 1917 H1 HOH 625 10.078 24.074 -2.823 +ATOM 1918 H2 HOH 625 10.777 23.319 -1.714 +ATOM 1919 O HOH 626 9.911 23.596 1.091 +ATOM 1920 H1 HOH 626 9.410 24.134 0.478 +ATOM 1921 H2 HOH 626 10.480 24.217 1.546 +ATOM 1922 O HOH 627 9.911 23.596 4.193 +ATOM 1923 H1 HOH 627 9.290 23.058 4.683 +ATOM 1924 H2 HOH 627 9.538 24.477 4.219 +ATOM 1925 O HOH 628 13.013 -13.628 -8.215 +ATOM 1926 H1 HOH 628 13.667 -13.717 -8.908 +ATOM 1927 H2 HOH 628 12.452 -12.909 -8.505 +ATOM 1928 O HOH 629 13.013 -13.628 -5.113 +ATOM 1929 H1 HOH 629 13.507 -14.079 -5.798 +ATOM 1930 H2 HOH 629 13.683 -13.268 -4.533 +ATOM 1931 O HOH 630 13.013 -13.628 -2.011 +ATOM 1932 H1 HOH 630 12.956 -13.665 -2.966 +ATOM 1933 H2 HOH 630 13.952 -13.637 -1.826 +ATOM 1934 O HOH 631 13.013 -13.628 1.091 +ATOM 1935 H1 HOH 631 13.871 -13.337 0.782 +ATOM 1936 H2 HOH 631 12.482 -12.832 1.111 +ATOM 1937 O HOH 632 13.013 -13.628 4.193 +ATOM 1938 H1 HOH 632 13.475 -13.388 4.996 +ATOM 1939 H2 HOH 632 12.604 -12.815 3.899 +ATOM 1940 O HOH 633 13.013 -10.526 -11.317 +ATOM 1941 H1 HOH 633 12.071 -10.636 -11.189 +ATOM 1942 H2 HOH 633 13.383 -11.389 -11.131 +ATOM 1943 O HOH 634 13.013 -10.526 -8.215 +ATOM 1944 H1 HOH 634 12.652 -9.888 -7.601 +ATOM 1945 H2 HOH 634 13.847 -10.148 -8.492 +ATOM 1946 O HOH 635 13.013 -10.526 -5.113 +ATOM 1947 H1 HOH 635 12.335 -11.009 -4.641 +ATOM 1948 H2 HOH 635 12.784 -10.632 -6.036 +ATOM 1949 O HOH 636 13.013 -10.526 -2.011 +ATOM 1950 H1 HOH 636 13.702 -10.631 -2.667 +ATOM 1951 H2 HOH 636 13.030 -11.343 -1.512 +ATOM 1952 O HOH 637 13.013 -10.526 1.091 +ATOM 1953 H1 HOH 637 13.597 -11.056 0.548 +ATOM 1954 H2 HOH 637 13.552 -9.788 1.373 +ATOM 1955 O HOH 638 13.013 -10.526 4.193 +ATOM 1956 H1 HOH 638 12.756 -11.020 4.972 +ATOM 1957 H2 HOH 638 12.494 -10.907 3.485 +ATOM 1958 O HOH 639 13.013 -10.526 7.295 +ATOM 1959 H1 HOH 639 12.284 -10.945 6.839 +ATOM 1960 H2 HOH 639 13.771 -10.685 6.733 +ATOM 1961 O HOH 640 13.013 -7.424 -14.419 +ATOM 1962 H1 HOH 640 13.493 -7.227 -13.615 +ATOM 1963 H2 HOH 640 13.662 -7.326 -15.116 +ATOM 1964 O HOH 641 13.013 -7.424 -11.317 +ATOM 1965 H1 HOH 641 13.800 -7.519 -11.854 +ATOM 1966 H2 HOH 641 12.331 -7.881 -11.809 +ATOM 1967 O HOH 642 13.013 -7.424 -8.215 +ATOM 1968 H1 HOH 642 12.865 -8.142 -8.831 +ATOM 1969 H2 HOH 642 13.962 -7.299 -8.217 +ATOM 1970 O HOH 643 13.013 -7.424 -5.113 +ATOM 1971 H1 HOH 643 12.816 -7.570 -6.038 +ATOM 1972 H2 HOH 643 12.217 -7.689 -4.653 +ATOM 1973 O HOH 644 13.013 -7.424 -2.011 +ATOM 1974 H1 HOH 644 13.535 -7.286 -2.801 +ATOM 1975 H2 HOH 644 13.573 -7.120 -1.297 +ATOM 1976 O HOH 645 13.013 -7.424 1.091 +ATOM 1977 H1 HOH 645 13.557 -7.175 0.344 +ATOM 1978 H2 HOH 645 12.588 -6.610 1.360 +ATOM 1979 O HOH 646 13.013 -7.424 4.193 +ATOM 1980 H1 HOH 646 13.865 -7.591 4.596 +ATOM 1981 H2 HOH 646 12.534 -8.247 4.296 +ATOM 1982 O HOH 647 13.013 -7.424 7.295 +ATOM 1983 H1 HOH 647 13.772 -7.008 6.887 +ATOM 1984 H2 HOH 647 12.402 -7.571 6.573 +ATOM 1985 O HOH 648 13.013 -7.424 10.397 +ATOM 1986 H1 HOH 648 13.580 -6.799 10.848 +ATOM 1987 H2 HOH 648 12.197 -7.413 10.897 +ATOM 1988 O HOH 649 13.013 -4.322 -17.521 +ATOM 1989 H1 HOH 649 13.371 -5.060 -18.016 +ATOM 1990 H2 HOH 649 13.314 -3.547 -17.996 +ATOM 1991 O HOH 650 13.013 -4.322 -14.419 +ATOM 1992 H1 HOH 650 13.409 -4.484 -13.563 +ATOM 1993 H2 HOH 650 12.621 -3.452 -14.342 +ATOM 1994 O HOH 651 13.013 -4.322 -11.317 +ATOM 1995 H1 HOH 651 12.642 -5.128 -10.958 +ATOM 1996 H2 HOH 651 12.504 -3.621 -10.910 +ATOM 1997 O HOH 652 13.013 -4.322 -8.215 +ATOM 1998 H1 HOH 652 13.369 -3.524 -7.825 +ATOM 1999 H2 HOH 652 12.785 -4.874 -7.467 +ATOM 2000 O HOH 653 13.013 -4.322 -5.113 +ATOM 2001 H1 HOH 653 12.909 -4.050 -4.202 +ATOM 2002 H2 HOH 653 13.697 -3.749 -5.458 +ATOM 2003 O HOH 654 13.013 -4.322 -2.011 +ATOM 2004 H1 HOH 654 13.303 -5.232 -2.080 +ATOM 2005 H2 HOH 654 12.307 -4.344 -1.365 +ATOM 2006 O HOH 655 13.013 -4.322 1.091 +ATOM 2007 H1 HOH 655 13.618 -3.830 0.537 +ATOM 2008 H2 HOH 655 13.374 -5.208 1.112 +ATOM 2009 O HOH 656 13.013 -4.322 4.193 +ATOM 2010 H1 HOH 656 12.748 -3.891 5.005 +ATOM 2011 H2 HOH 656 12.995 -5.256 4.401 +ATOM 2012 O HOH 657 13.013 -4.322 7.295 +ATOM 2013 H1 HOH 657 12.259 -3.839 7.632 +ATOM 2014 H2 HOH 657 12.712 -5.229 7.242 +ATOM 2015 O HOH 658 13.013 -4.322 10.397 +ATOM 2016 H1 HOH 658 13.059 -3.624 11.050 +ATOM 2017 H2 HOH 658 13.914 -4.633 10.314 +ATOM 2018 O HOH 659 13.013 -4.322 13.499 +ATOM 2019 H1 HOH 659 13.578 -4.299 12.727 +ATOM 2020 H2 HOH 659 12.479 -3.531 13.430 +ATOM 2021 O HOH 660 13.013 -1.220 -20.623 +ATOM 2022 H1 HOH 660 13.085 -0.990 -19.697 +ATOM 2023 H2 HOH 660 12.271 -0.707 -20.941 +ATOM 2024 O HOH 661 13.013 -1.220 -17.521 +ATOM 2025 H1 HOH 661 12.299 -0.627 -17.287 +ATOM 2026 H2 HOH 661 12.860 -1.427 -18.443 +ATOM 2027 O HOH 662 13.013 -1.220 -14.419 +ATOM 2028 H1 HOH 662 13.888 -0.919 -14.174 +ATOM 2029 H2 HOH 662 12.442 -0.889 -13.726 +ATOM 2030 O HOH 663 13.013 -1.220 -11.317 +ATOM 2031 H1 HOH 663 13.740 -0.649 -11.564 +ATOM 2032 H2 HOH 663 12.600 -0.776 -10.577 +ATOM 2033 O HOH 664 13.013 -1.220 -8.215 +ATOM 2034 H1 HOH 664 12.324 -1.612 -7.679 +ATOM 2035 H2 HOH 664 12.821 -1.513 -9.106 +ATOM 2036 O HOH 665 13.013 -1.220 -5.113 +ATOM 2037 H1 HOH 665 12.857 -1.923 -4.483 +ATOM 2038 H2 HOH 665 12.451 -1.436 -5.857 +ATOM 2039 O HOH 666 13.013 -1.220 -2.011 +ATOM 2040 H1 HOH 666 12.798 -0.289 -1.953 +ATOM 2041 H2 HOH 666 13.698 -1.267 -2.678 +ATOM 2042 O HOH 667 13.013 -1.220 1.091 +ATOM 2043 H1 HOH 667 12.702 -2.042 0.711 +ATOM 2044 H2 HOH 667 12.260 -0.632 1.038 +ATOM 2045 O HOH 668 13.013 -1.220 4.193 +ATOM 2046 H1 HOH 668 13.532 -0.447 4.412 +ATOM 2047 H2 HOH 668 12.363 -0.903 3.567 +ATOM 2048 O HOH 669 13.013 -1.220 7.295 +ATOM 2049 H1 HOH 669 13.673 -1.780 6.887 +ATOM 2050 H2 HOH 669 13.456 -0.841 8.054 +ATOM 2051 O HOH 670 13.013 -1.220 10.397 +ATOM 2052 H1 HOH 670 12.504 -0.472 10.709 +ATOM 2053 H2 HOH 670 12.887 -1.892 11.067 +ATOM 2054 O HOH 671 13.013 -1.220 13.499 +ATOM 2055 H1 HOH 671 13.662 -1.863 13.786 +ATOM 2056 H2 HOH 671 12.588 -1.628 12.745 +ATOM 2057 O HOH 672 13.013 -1.220 16.601 +ATOM 2058 H1 HOH 672 13.659 -0.532 16.760 +ATOM 2059 H2 HOH 672 13.034 -1.756 17.394 +ATOM 2060 O HOH 673 13.013 1.882 -20.623 +ATOM 2061 H1 HOH 673 13.537 2.117 -21.389 +ATOM 2062 H2 HOH 673 13.412 1.075 -20.298 +ATOM 2063 O HOH 674 13.013 1.882 -17.521 +ATOM 2064 H1 HOH 674 12.461 1.842 -16.740 +ATOM 2065 H2 HOH 674 12.404 1.768 -18.251 +ATOM 2066 O HOH 675 13.013 1.882 -14.419 +ATOM 2067 H1 HOH 675 13.614 1.901 -15.164 +ATOM 2068 H2 HOH 675 13.130 1.012 -14.038 +ATOM 2069 O HOH 676 13.013 1.882 -11.317 +ATOM 2070 H1 HOH 676 12.178 1.477 -11.549 +ATOM 2071 H2 HOH 676 13.611 1.614 -12.015 +ATOM 2072 O HOH 677 13.013 1.882 -8.215 +ATOM 2073 H1 HOH 677 13.462 1.360 -7.550 +ATOM 2074 H2 HOH 677 13.663 2.528 -8.491 +ATOM 2075 O HOH 678 13.013 1.882 -5.113 +ATOM 2076 H1 HOH 678 12.395 2.050 -4.402 +ATOM 2077 H2 HOH 678 13.746 1.432 -4.693 +ATOM 2078 O HOH 679 13.013 1.882 4.193 +ATOM 2079 H1 HOH 679 13.700 1.432 3.702 +ATOM 2080 H2 HOH 679 13.412 2.710 4.459 +ATOM 2081 O HOH 680 13.013 1.882 7.295 +ATOM 2082 H1 HOH 680 13.765 1.387 6.970 +ATOM 2083 H2 HOH 680 13.174 1.972 8.234 +ATOM 2084 O HOH 681 13.013 1.882 10.397 +ATOM 2085 H1 HOH 681 12.692 2.462 9.707 +ATOM 2086 H2 HOH 681 12.546 2.164 11.184 +ATOM 2087 O HOH 682 13.013 1.882 13.499 +ATOM 2088 H1 HOH 682 12.866 1.203 14.158 +ATOM 2089 H2 HOH 682 13.580 2.519 13.933 +ATOM 2090 O HOH 683 13.013 1.882 16.601 +ATOM 2091 H1 HOH 683 13.530 2.679 16.486 +ATOM 2092 H2 HOH 683 12.781 1.879 17.530 +ATOM 2093 O HOH 684 13.013 4.984 -20.623 +ATOM 2094 H1 HOH 684 12.813 5.911 -20.497 +ATOM 2095 H2 HOH 684 13.697 4.975 -21.292 +ATOM 2096 O HOH 685 13.013 4.984 -17.521 +ATOM 2097 H1 HOH 685 12.175 5.191 -17.934 +ATOM 2098 H2 HOH 685 13.657 5.480 -18.026 +ATOM 2099 O HOH 686 13.013 4.984 -14.419 +ATOM 2100 H1 HOH 686 13.894 4.618 -14.343 +ATOM 2101 H2 HOH 686 13.086 5.642 -15.110 +ATOM 2102 O HOH 687 13.013 4.984 -11.317 +ATOM 2103 H1 HOH 687 13.575 4.567 -11.970 +ATOM 2104 H2 HOH 687 13.396 5.852 -11.190 +ATOM 2105 O HOH 688 13.013 4.984 -8.215 +ATOM 2106 H1 HOH 688 13.102 4.922 -7.264 +ATOM 2107 H2 HOH 688 12.115 5.286 -8.353 +ATOM 2108 O HOH 689 13.013 4.984 -5.113 +ATOM 2109 H1 HOH 689 13.728 5.530 -5.441 +ATOM 2110 H2 HOH 689 12.613 5.505 -4.417 +ATOM 2111 O HOH 690 13.013 4.984 4.193 +ATOM 2112 H1 HOH 690 13.743 4.427 3.923 +ATOM 2113 H2 HOH 690 12.940 4.843 5.137 +ATOM 2114 O HOH 691 13.013 4.984 7.295 +ATOM 2115 H1 HOH 691 13.564 4.952 6.514 +ATOM 2116 H2 HOH 691 13.538 5.457 7.940 +ATOM 2117 O HOH 692 13.013 4.984 10.397 +ATOM 2118 H1 HOH 692 13.586 5.312 11.091 +ATOM 2119 H2 HOH 692 13.554 4.359 9.915 +ATOM 2120 O HOH 693 13.013 4.984 13.499 +ATOM 2121 H1 HOH 693 13.691 4.310 13.459 +ATOM 2122 H2 HOH 693 13.377 5.720 13.007 +ATOM 2123 O HOH 694 13.013 4.984 16.601 +ATOM 2124 H1 HOH 694 12.306 4.431 16.269 +ATOM 2125 H2 HOH 694 13.255 4.588 17.439 +ATOM 2126 O HOH 695 13.013 8.086 -20.623 +ATOM 2127 H1 HOH 695 12.969 7.130 -20.633 +ATOM 2128 H2 HOH 695 13.551 8.309 -21.383 +ATOM 2129 O HOH 696 13.013 8.086 -17.521 +ATOM 2130 H1 HOH 696 12.726 8.982 -17.348 +ATOM 2131 H2 HOH 696 13.924 8.066 -17.229 +ATOM 2132 O HOH 697 13.013 8.086 -14.419 +ATOM 2133 H1 HOH 697 12.303 7.887 -15.029 +ATOM 2134 H2 HOH 697 13.143 9.031 -14.503 +ATOM 2135 O HOH 698 13.013 8.086 -11.317 +ATOM 2136 H1 HOH 698 12.999 7.461 -12.042 +ATOM 2137 H2 HOH 698 13.222 7.556 -10.548 +ATOM 2138 O HOH 699 13.013 8.086 -8.215 +ATOM 2139 H1 HOH 699 12.077 7.890 -8.189 +ATOM 2140 H2 HOH 699 13.065 8.954 -8.614 +ATOM 2141 O HOH 700 13.013 8.086 -5.113 +ATOM 2142 H1 HOH 700 12.102 7.918 -4.874 +ATOM 2143 H2 HOH 700 13.524 7.636 -4.441 +ATOM 2144 O HOH 701 13.013 8.086 1.091 +ATOM 2145 H1 HOH 701 12.711 7.411 1.698 +ATOM 2146 H2 HOH 701 13.176 7.618 0.272 +ATOM 2147 O HOH 702 13.013 8.086 4.193 +ATOM 2148 H1 HOH 702 13.735 8.267 3.592 +ATOM 2149 H2 HOH 702 12.229 8.132 3.646 +ATOM 2150 O HOH 703 13.013 8.086 7.295 +ATOM 2151 H1 HOH 703 12.549 7.307 6.990 +ATOM 2152 H2 HOH 703 13.347 7.844 8.159 +ATOM 2153 O HOH 704 13.013 8.086 10.397 +ATOM 2154 H1 HOH 704 12.411 8.499 9.778 +ATOM 2155 H2 HOH 704 12.707 7.182 10.463 +ATOM 2156 O HOH 705 13.013 8.086 13.499 +ATOM 2157 H1 HOH 705 13.680 7.450 13.240 +ATOM 2158 H2 HOH 705 13.101 8.798 12.866 +ATOM 2159 O HOH 706 13.013 8.086 16.601 +ATOM 2160 H1 HOH 706 12.920 8.610 15.806 +ATOM 2161 H2 HOH 706 12.519 8.568 17.265 +ATOM 2162 O HOH 707 13.013 11.188 -20.623 +ATOM 2163 H1 HOH 707 13.539 11.516 -21.352 +ATOM 2164 H2 HOH 707 13.355 10.310 -20.457 +ATOM 2165 O HOH 708 13.013 11.188 -17.521 +ATOM 2166 H1 HOH 708 12.619 10.537 -16.942 +ATOM 2167 H2 HOH 708 12.379 11.293 -18.230 +ATOM 2168 O HOH 709 13.013 11.188 -14.419 +ATOM 2169 H1 HOH 709 13.259 11.511 -13.552 +ATOM 2170 H2 HOH 709 12.146 11.561 -14.577 +ATOM 2171 O HOH 710 13.013 11.188 -11.317 +ATOM 2172 H1 HOH 710 12.610 11.710 -12.011 +ATOM 2173 H2 HOH 710 13.954 11.305 -11.445 +ATOM 2174 O HOH 711 13.013 11.188 -8.215 +ATOM 2175 H1 HOH 711 12.407 11.926 -8.155 +ATOM 2176 H2 HOH 711 13.632 11.326 -7.498 +ATOM 2177 O HOH 712 13.013 11.188 -5.113 +ATOM 2178 H1 HOH 712 12.462 10.767 -4.454 +ATOM 2179 H2 HOH 712 13.091 10.538 -5.811 +ATOM 2180 O HOH 713 13.013 11.188 -2.011 +ATOM 2181 H1 HOH 713 12.685 10.557 -1.371 +ATOM 2182 H2 HOH 713 13.852 11.478 -1.654 +ATOM 2183 O HOH 714 13.013 11.188 1.091 +ATOM 2184 H1 HOH 714 13.130 12.132 0.984 +ATOM 2185 H2 HOH 714 13.476 10.804 0.347 +ATOM 2186 O HOH 715 13.013 11.188 4.193 +ATOM 2187 H1 HOH 715 13.558 11.766 3.659 +ATOM 2188 H2 HOH 715 13.076 10.335 3.765 +ATOM 2189 O HOH 716 13.013 11.188 7.295 +ATOM 2190 H1 HOH 716 13.366 11.771 6.623 +ATOM 2191 H2 HOH 716 12.879 11.753 8.056 +ATOM 2192 O HOH 717 13.013 11.188 10.397 +ATOM 2193 H1 HOH 717 12.967 11.082 11.347 +ATOM 2194 H2 HOH 717 12.722 12.087 10.242 +ATOM 2195 O HOH 718 13.013 11.188 13.499 +ATOM 2196 H1 HOH 718 13.767 11.756 13.660 +ATOM 2197 H2 HOH 718 12.294 11.603 13.976 +ATOM 2198 O HOH 719 13.013 11.188 16.601 +ATOM 2199 H1 HOH 719 13.086 12.129 16.445 +ATOM 2200 H2 HOH 719 12.734 11.117 17.514 +ATOM 2201 O HOH 720 13.013 14.290 -17.521 +ATOM 2202 H1 HOH 720 13.484 15.020 -17.922 +ATOM 2203 H2 HOH 720 12.679 14.644 -16.697 +ATOM 2204 O HOH 721 13.013 14.290 -14.419 +ATOM 2205 H1 HOH 721 12.448 14.763 -13.809 +ATOM 2206 H2 HOH 721 13.624 13.812 -13.859 +ATOM 2207 O HOH 722 13.013 14.290 -11.317 +ATOM 2208 H1 HOH 722 12.280 14.904 -11.357 +ATOM 2209 H2 HOH 722 12.639 13.495 -10.938 +ATOM 2210 O HOH 723 13.013 14.290 -8.215 +ATOM 2211 H1 HOH 723 13.210 14.967 -7.568 +ATOM 2212 H2 HOH 723 12.205 13.885 -7.901 +ATOM 2213 O HOH 724 13.013 14.290 -5.113 +ATOM 2214 H1 HOH 724 13.540 14.723 -5.785 +ATOM 2215 H2 HOH 724 13.646 13.792 -4.596 +ATOM 2216 O HOH 725 13.013 14.290 -2.011 +ATOM 2217 H1 HOH 725 12.143 14.591 -1.748 +ATOM 2218 H2 HOH 725 13.580 15.051 -1.882 +ATOM 2219 O HOH 726 13.013 14.290 1.091 +ATOM 2220 H1 HOH 726 12.608 13.502 0.730 +ATOM 2221 H2 HOH 726 13.317 14.776 0.325 +ATOM 2222 O HOH 727 13.013 14.290 4.193 +ATOM 2223 H1 HOH 727 13.134 14.595 5.092 +ATOM 2224 H2 HOH 727 13.229 13.358 4.225 +ATOM 2225 O HOH 728 13.013 14.290 7.295 +ATOM 2226 H1 HOH 728 12.756 14.249 6.374 +ATOM 2227 H2 HOH 728 12.187 14.368 7.772 +ATOM 2228 O HOH 729 13.013 14.290 10.397 +ATOM 2229 H1 HOH 729 13.689 13.851 9.881 +ATOM 2230 H2 HOH 729 13.496 14.751 11.083 +ATOM 2231 O HOH 730 13.013 14.290 13.499 +ATOM 2232 H1 HOH 730 12.858 13.395 13.800 +ATOM 2233 H2 HOH 730 12.323 14.451 12.856 +ATOM 2234 O HOH 731 13.013 17.392 -14.419 +ATOM 2235 H1 HOH 731 13.860 17.790 -14.219 +ATOM 2236 H2 HOH 731 12.377 17.932 -13.951 +ATOM 2237 O HOH 732 13.013 17.392 -11.317 +ATOM 2238 H1 HOH 732 13.670 16.866 -11.773 +ATOM 2239 H2 HOH 732 12.537 16.765 -10.773 +ATOM 2240 O HOH 733 13.013 17.392 -8.215 +ATOM 2241 H1 HOH 733 12.979 18.327 -8.011 +ATOM 2242 H2 HOH 733 13.863 17.105 -7.882 +ATOM 2243 O HOH 734 13.013 17.392 -5.113 +ATOM 2244 H1 HOH 734 13.569 16.684 -5.438 +ATOM 2245 H2 HOH 734 12.187 17.283 -5.583 +ATOM 2246 O HOH 735 13.013 17.392 -2.011 +ATOM 2247 H1 HOH 735 13.387 17.870 -1.271 +ATOM 2248 H2 HOH 735 12.153 17.790 -2.142 +ATOM 2249 O HOH 736 13.013 17.392 1.091 +ATOM 2250 H1 HOH 736 13.034 16.685 0.446 +ATOM 2251 H2 HOH 736 13.876 17.367 1.504 +ATOM 2252 O HOH 737 13.013 17.392 4.193 +ATOM 2253 H1 HOH 737 12.616 16.552 4.423 +ATOM 2254 H2 HOH 737 12.286 17.919 3.862 +ATOM 2255 O HOH 738 13.013 17.392 7.295 +ATOM 2256 H1 HOH 738 12.992 16.702 7.958 +ATOM 2257 H2 HOH 738 12.610 18.148 7.723 +ATOM 2258 O HOH 739 13.013 17.392 10.397 +ATOM 2259 H1 HOH 739 12.409 18.109 10.203 +ATOM 2260 H2 HOH 739 13.649 17.414 9.682 +ATOM 2261 O HOH 740 13.013 20.494 -11.317 +ATOM 2262 H1 HOH 740 13.828 20.001 -11.406 +ATOM 2263 H2 HOH 740 12.940 20.670 -10.379 +ATOM 2264 O HOH 741 13.013 20.494 -8.215 +ATOM 2265 H1 HOH 741 12.601 19.741 -7.793 +ATOM 2266 H2 HOH 741 12.283 21.065 -8.454 +ATOM 2267 O HOH 742 13.013 20.494 -5.113 +ATOM 2268 H1 HOH 742 13.313 21.131 -4.465 +ATOM 2269 H2 HOH 742 12.188 20.162 -4.760 +ATOM 2270 O HOH 743 13.013 20.494 -2.011 +ATOM 2271 H1 HOH 743 12.129 20.841 -2.132 +ATOM 2272 H2 HOH 743 12.885 19.665 -1.550 +ATOM 2273 O HOH 744 13.013 20.494 1.091 +ATOM 2274 H1 HOH 744 12.646 20.581 0.211 +ATOM 2275 H2 HOH 744 12.572 21.173 1.602 +ATOM 2276 O HOH 745 13.013 20.494 4.193 +ATOM 2277 H1 HOH 745 13.391 21.368 4.094 +ATOM 2278 H2 HOH 745 12.317 20.606 4.841 +ATOM 2279 O HOH 746 13.013 20.494 7.295 +ATOM 2280 H1 HOH 746 12.451 21.067 6.773 +ATOM 2281 H2 HOH 746 12.484 20.271 8.061 +ATOM 2282 O HOH 747 13.013 23.596 -8.215 +ATOM 2283 H1 HOH 747 12.986 23.868 -9.132 +ATOM 2284 H2 HOH 747 12.094 23.523 -7.959 +ATOM 2285 O HOH 748 13.013 23.596 -5.113 +ATOM 2286 H1 HOH 748 13.112 23.246 -5.998 +ATOM 2287 H2 HOH 748 12.991 22.823 -4.550 +ATOM 2288 O HOH 749 13.013 23.596 -2.011 +ATOM 2289 H1 HOH 749 13.169 24.253 -2.690 +ATOM 2290 H2 HOH 749 12.161 23.829 -1.643 +ATOM 2291 O HOH 750 13.013 23.596 1.091 +ATOM 2292 H1 HOH 750 13.356 24.146 1.795 +ATOM 2293 H2 HOH 750 13.354 23.993 0.289 +ATOM 2294 O HOH 751 13.013 23.596 4.193 +ATOM 2295 H1 HOH 751 12.363 23.345 3.537 +ATOM 2296 H2 HOH 751 13.144 22.806 4.716 +ATOM 2297 O HOH 752 16.115 -13.628 -5.113 +ATOM 2298 H1 HOH 752 15.357 -13.065 -4.959 +ATOM 2299 H2 HOH 752 16.436 -13.369 -5.977 +ATOM 2300 O HOH 753 16.115 -13.628 -2.011 +ATOM 2301 H1 HOH 753 15.291 -14.088 -2.169 +ATOM 2302 H2 HOH 753 16.329 -13.826 -1.099 +ATOM 2303 O HOH 754 16.115 -13.628 1.091 +ATOM 2304 H1 HOH 754 15.371 -13.437 1.662 +ATOM 2305 H2 HOH 754 16.857 -13.195 1.512 +ATOM 2306 O HOH 755 16.115 -10.526 -11.317 +ATOM 2307 H1 HOH 755 16.914 -10.676 -10.811 +ATOM 2308 H2 HOH 755 15.572 -9.977 -10.752 +ATOM 2309 O HOH 756 16.115 -10.526 -8.215 +ATOM 2310 H1 HOH 756 15.809 -9.620 -8.217 +ATOM 2311 H2 HOH 756 15.499 -10.987 -7.646 +ATOM 2312 O HOH 757 16.115 -10.526 -5.113 +ATOM 2313 H1 HOH 757 15.225 -10.569 -4.765 +ATOM 2314 H2 HOH 757 16.570 -9.913 -4.535 +ATOM 2315 O HOH 758 16.115 -10.526 -2.011 +ATOM 2316 H1 HOH 758 16.755 -10.024 -2.515 +ATOM 2317 H2 HOH 758 16.642 -11.034 -1.393 +ATOM 2318 O HOH 759 16.115 -10.526 1.091 +ATOM 2319 H1 HOH 759 16.610 -9.725 1.261 +ATOM 2320 H2 HOH 759 16.663 -11.226 1.447 +ATOM 2321 O HOH 760 16.115 -10.526 4.193 +ATOM 2322 H1 HOH 760 16.664 -9.943 3.669 +ATOM 2323 H2 HOH 760 16.386 -11.407 3.934 +ATOM 2324 O HOH 761 16.115 -10.526 7.295 +ATOM 2325 H1 HOH 761 16.261 -11.409 7.636 +ATOM 2326 H2 HOH 761 15.774 -10.034 8.042 +ATOM 2327 O HOH 762 16.115 -7.424 -14.419 +ATOM 2328 H1 HOH 762 15.342 -6.894 -14.225 +ATOM 2329 H2 HOH 762 16.575 -7.493 -13.583 +ATOM 2330 O HOH 763 16.115 -7.424 -11.317 +ATOM 2331 H1 HOH 763 16.429 -6.525 -11.415 +ATOM 2332 H2 HOH 763 16.067 -7.560 -10.371 +ATOM 2333 O HOH 764 16.115 -7.424 -8.215 +ATOM 2334 H1 HOH 764 15.535 -7.230 -7.479 +ATOM 2335 H2 HOH 764 15.849 -6.810 -8.899 +ATOM 2336 O HOH 765 16.115 -7.424 -5.113 +ATOM 2337 H1 HOH 765 15.548 -7.489 -5.882 +ATOM 2338 H2 HOH 765 16.023 -8.270 -4.675 +ATOM 2339 O HOH 766 16.115 -7.424 -2.011 +ATOM 2340 H1 HOH 766 15.785 -8.002 -1.323 +ATOM 2341 H2 HOH 766 16.146 -6.559 -1.603 +ATOM 2342 O HOH 767 16.115 -7.424 1.091 +ATOM 2343 H1 HOH 767 15.237 -7.276 0.740 +ATOM 2344 H2 HOH 767 15.971 -7.668 2.005 +ATOM 2345 O HOH 768 16.115 -7.424 4.193 +ATOM 2346 H1 HOH 768 16.632 -8.230 4.194 +ATOM 2347 H2 HOH 768 16.160 -7.109 5.095 +ATOM 2348 O HOH 769 16.115 -7.424 7.295 +ATOM 2349 H1 HOH 769 15.698 -6.728 6.788 +ATOM 2350 H2 HOH 769 16.888 -7.664 6.784 +ATOM 2351 O HOH 770 16.115 -7.424 10.397 +ATOM 2352 H1 HOH 770 17.051 -7.524 10.568 +ATOM 2353 H2 HOH 770 15.891 -8.173 9.845 +ATOM 2354 O HOH 771 16.115 -4.322 -17.521 +ATOM 2355 H1 HOH 771 16.289 -3.672 -18.202 +ATOM 2356 H2 HOH 771 16.592 -5.101 -17.806 +ATOM 2357 O HOH 772 16.115 -4.322 -14.419 +ATOM 2358 H1 HOH 772 16.707 -5.074 -14.429 +ATOM 2359 H2 HOH 772 15.924 -4.156 -15.342 +ATOM 2360 O HOH 773 16.115 -4.322 -11.317 +ATOM 2361 H1 HOH 773 16.596 -5.004 -11.786 +ATOM 2362 H2 HOH 773 15.861 -3.697 -11.996 +ATOM 2363 O HOH 774 16.115 -4.322 -8.215 +ATOM 2364 H1 HOH 774 15.349 -4.273 -7.644 +ATOM 2365 H2 HOH 774 15.893 -3.767 -8.962 +ATOM 2366 O HOH 775 16.115 -4.322 -5.113 +ATOM 2367 H1 HOH 775 16.676 -3.575 -5.321 +ATOM 2368 H2 HOH 775 16.636 -4.853 -4.510 +ATOM 2369 O HOH 776 16.115 -4.322 -2.011 +ATOM 2370 H1 HOH 776 15.893 -3.495 -1.585 +ATOM 2371 H2 HOH 776 16.472 -4.066 -2.861 +ATOM 2372 O HOH 777 16.115 -4.322 1.091 +ATOM 2373 H1 HOH 777 15.543 -4.520 1.832 +ATOM 2374 H2 HOH 777 16.085 -5.109 0.548 +ATOM 2375 O HOH 778 16.115 -4.322 4.193 +ATOM 2376 H1 HOH 778 16.752 -4.878 3.745 +ATOM 2377 H2 HOH 778 15.322 -4.392 3.663 +ATOM 2378 O HOH 779 16.115 -4.322 7.295 +ATOM 2379 H1 HOH 779 16.693 -3.750 7.800 +ATOM 2380 H2 HOH 779 15.235 -4.103 7.600 +ATOM 2381 O HOH 780 16.115 -4.322 10.397 +ATOM 2382 H1 HOH 780 16.830 -3.849 9.972 +ATOM 2383 H2 HOH 780 15.539 -4.583 9.679 +ATOM 2384 O HOH 781 16.115 -4.322 13.499 +ATOM 2385 H1 HOH 781 15.635 -3.741 12.910 +ATOM 2386 H2 HOH 781 16.817 -4.685 12.959 +ATOM 2387 O HOH 782 16.115 -1.220 -17.521 +ATOM 2388 H1 HOH 782 15.641 -2.013 -17.770 +ATOM 2389 H2 HOH 782 15.882 -1.078 -16.604 +ATOM 2390 O HOH 783 16.115 -1.220 -14.419 +ATOM 2391 H1 HOH 783 15.562 -1.341 -15.191 +ATOM 2392 H2 HOH 783 16.785 -1.899 -14.495 +ATOM 2393 O HOH 784 16.115 -1.220 -11.317 +ATOM 2394 H1 HOH 784 16.301 -1.656 -12.149 +ATOM 2395 H2 HOH 784 16.071 -1.931 -10.679 +ATOM 2396 O HOH 785 16.115 -1.220 -8.215 +ATOM 2397 H1 HOH 785 15.342 -0.662 -8.296 +ATOM 2398 H2 HOH 785 16.109 -1.755 -9.008 +ATOM 2399 O HOH 786 16.115 -1.220 -5.113 +ATOM 2400 H1 HOH 786 16.786 -1.128 -4.437 +ATOM 2401 H2 HOH 786 16.480 -0.772 -5.876 +ATOM 2402 O HOH 787 16.115 -1.220 -2.011 +ATOM 2403 H1 HOH 787 16.295 -2.083 -1.637 +ATOM 2404 H2 HOH 787 16.632 -0.616 -1.479 +ATOM 2405 O HOH 788 16.115 -1.220 1.091 +ATOM 2406 H1 HOH 788 15.715 -0.617 0.465 +ATOM 2407 H2 HOH 788 15.412 -1.431 1.705 +ATOM 2408 O HOH 789 16.115 -1.220 4.193 +ATOM 2409 H1 HOH 789 16.816 -0.689 3.815 +ATOM 2410 H2 HOH 789 15.731 -0.664 4.871 +ATOM 2411 O HOH 790 16.115 -1.220 7.295 +ATOM 2412 H1 HOH 790 15.966 -2.141 7.081 +ATOM 2413 H2 HOH 790 15.326 -0.772 6.991 +ATOM 2414 O HOH 791 16.115 -1.220 10.397 +ATOM 2415 H1 HOH 791 15.306 -1.657 10.133 +ATOM 2416 H2 HOH 791 16.285 -0.586 9.701 +ATOM 2417 O HOH 792 16.115 -1.220 13.499 +ATOM 2418 H1 HOH 792 16.751 -0.607 13.130 +ATOM 2419 H2 HOH 792 15.682 -0.726 14.195 +ATOM 2420 O HOH 793 16.115 1.882 -20.623 +ATOM 2421 H1 HOH 793 16.695 1.721 -21.368 +ATOM 2422 H2 HOH 793 15.556 2.606 -20.906 +ATOM 2423 O HOH 794 16.115 1.882 -17.521 +ATOM 2424 H1 HOH 794 16.331 1.937 -16.591 +ATOM 2425 H2 HOH 794 16.855 2.296 -17.964 +ATOM 2426 O HOH 795 16.115 1.882 -14.419 +ATOM 2427 H1 HOH 795 15.855 1.375 -15.188 +ATOM 2428 H2 HOH 795 17.065 1.966 -14.497 +ATOM 2429 O HOH 796 16.115 1.882 -11.317 +ATOM 2430 H1 HOH 796 16.050 2.644 -10.742 +ATOM 2431 H2 HOH 796 16.159 2.249 -12.200 +ATOM 2432 O HOH 797 16.115 1.882 -8.215 +ATOM 2433 H1 HOH 797 15.377 1.724 -8.803 +ATOM 2434 H2 HOH 797 15.769 2.477 -7.551 +ATOM 2435 O HOH 798 16.115 1.882 -5.113 +ATOM 2436 H1 HOH 798 16.982 1.781 -4.719 +ATOM 2437 H2 HOH 798 15.895 2.803 -4.976 +ATOM 2438 O HOH 799 16.115 1.882 7.295 +ATOM 2439 H1 HOH 799 16.414 2.517 7.946 +ATOM 2440 H2 HOH 799 15.672 1.205 7.806 +ATOM 2441 O HOH 800 16.115 1.882 10.397 +ATOM 2442 H1 HOH 800 16.017 1.186 9.748 +ATOM 2443 H2 HOH 800 17.015 2.188 10.287 +ATOM 2444 O HOH 801 16.115 1.882 13.499 +ATOM 2445 H1 HOH 801 16.251 2.779 13.802 +ATOM 2446 H2 HOH 801 16.416 1.336 14.225 +ATOM 2447 O HOH 802 16.115 1.882 16.601 +ATOM 2448 H1 HOH 802 16.011 1.338 17.382 +ATOM 2449 H2 HOH 802 15.398 2.513 16.652 +ATOM 2450 O HOH 803 16.115 4.984 -20.623 +ATOM 2451 H1 HOH 803 15.752 4.623 -21.432 +ATOM 2452 H2 HOH 803 15.549 4.641 -19.932 +ATOM 2453 O HOH 804 16.115 4.984 -17.521 +ATOM 2454 H1 HOH 804 16.282 5.428 -16.690 +ATOM 2455 H2 HOH 804 16.957 4.597 -17.760 +ATOM 2456 O HOH 805 16.115 4.984 -14.419 +ATOM 2457 H1 HOH 805 15.302 5.465 -14.568 +ATOM 2458 H2 HOH 805 16.692 5.615 -13.990 +ATOM 2459 O HOH 806 16.115 4.984 -11.317 +ATOM 2460 H1 HOH 806 15.531 5.674 -11.632 +ATOM 2461 H2 HOH 806 16.778 4.900 -12.002 +ATOM 2462 O HOH 807 16.115 4.984 -8.215 +ATOM 2463 H1 HOH 807 15.407 5.093 -7.581 +ATOM 2464 H2 HOH 807 16.496 5.858 -8.302 +ATOM 2465 O HOH 808 16.115 4.984 -5.113 +ATOM 2466 H1 HOH 808 16.333 4.174 -4.652 +ATOM 2467 H2 HOH 808 16.538 5.672 -4.601 +ATOM 2468 O HOH 809 16.115 4.984 7.295 +ATOM 2469 H1 HOH 809 15.491 4.290 7.083 +ATOM 2470 H2 HOH 809 16.752 4.960 6.581 +ATOM 2471 O HOH 810 16.115 4.984 10.397 +ATOM 2472 H1 HOH 810 15.657 5.599 9.825 +ATOM 2473 H2 HOH 810 15.640 4.160 10.294 +ATOM 2474 O HOH 811 16.115 4.984 13.499 +ATOM 2475 H1 HOH 811 16.352 5.645 14.149 +ATOM 2476 H2 HOH 811 16.926 4.819 13.018 +ATOM 2477 O HOH 812 16.115 4.984 16.601 +ATOM 2478 H1 HOH 812 15.989 4.648 17.488 +ATOM 2479 H2 HOH 812 16.372 5.897 16.726 +ATOM 2480 O HOH 813 16.115 8.086 -20.623 +ATOM 2481 H1 HOH 813 16.440 8.728 -21.255 +ATOM 2482 H2 HOH 813 16.886 7.570 -20.387 +ATOM 2483 O HOH 814 16.115 8.086 -17.521 +ATOM 2484 H1 HOH 814 15.489 7.574 -18.033 +ATOM 2485 H2 HOH 814 16.336 8.828 -18.085 +ATOM 2486 O HOH 815 16.115 8.086 -14.419 +ATOM 2487 H1 HOH 815 15.448 8.200 -13.743 +ATOM 2488 H2 HOH 815 15.628 7.804 -15.193 +ATOM 2489 O HOH 816 16.115 8.086 -11.317 +ATOM 2490 H1 HOH 816 15.831 7.195 -11.114 +ATOM 2491 H2 HOH 816 16.841 7.972 -11.931 +ATOM 2492 O HOH 817 16.115 8.086 -8.215 +ATOM 2493 H1 HOH 817 16.959 7.969 -8.651 +ATOM 2494 H2 HOH 817 16.158 8.965 -7.840 +ATOM 2495 O HOH 818 16.115 8.086 -5.113 +ATOM 2496 H1 HOH 818 15.363 7.807 -5.635 +ATOM 2497 H2 HOH 818 15.735 8.388 -4.288 +ATOM 2498 O HOH 819 16.115 8.086 -2.011 +ATOM 2499 H1 HOH 819 16.889 8.640 -1.910 +ATOM 2500 H2 HOH 819 16.192 7.436 -1.313 +ATOM 2501 O HOH 820 16.115 8.086 1.091 +ATOM 2502 H1 HOH 820 15.191 8.061 0.844 +ATOM 2503 H2 HOH 820 16.258 7.270 1.570 +ATOM 2504 O HOH 821 16.115 8.086 4.193 +ATOM 2505 H1 HOH 821 15.906 7.726 5.055 +ATOM 2506 H2 HOH 821 16.744 7.469 3.821 +ATOM 2507 O HOH 822 16.115 8.086 7.295 +ATOM 2508 H1 HOH 822 15.470 7.647 7.849 +ATOM 2509 H2 HOH 822 16.550 7.376 6.824 +ATOM 2510 O HOH 823 16.115 8.086 10.397 +ATOM 2511 H1 HOH 823 16.001 7.347 9.800 +ATOM 2512 H2 HOH 823 15.225 8.337 10.642 +ATOM 2513 O HOH 824 16.115 8.086 13.499 +ATOM 2514 H1 HOH 824 15.505 8.438 14.147 +ATOM 2515 H2 HOH 824 16.289 7.192 13.794 +ATOM 2516 O HOH 825 16.115 8.086 16.601 +ATOM 2517 H1 HOH 825 17.051 8.276 16.665 +ATOM 2518 H2 HOH 825 15.916 8.173 15.669 +ATOM 2519 O HOH 826 16.115 11.188 -17.521 +ATOM 2520 H1 HOH 826 16.161 10.334 -17.091 +ATOM 2521 H2 HOH 826 16.832 11.177 -18.155 +ATOM 2522 O HOH 827 16.115 11.188 -14.419 +ATOM 2523 H1 HOH 827 15.188 11.420 -14.361 +ATOM 2524 H2 HOH 827 16.563 12.023 -14.556 +ATOM 2525 O HOH 828 16.115 11.188 -11.317 +ATOM 2526 H1 HOH 828 16.920 10.674 -11.371 +ATOM 2527 H2 HOH 828 16.413 12.085 -11.163 +ATOM 2528 O HOH 829 16.115 11.188 -8.215 +ATOM 2529 H1 HOH 829 16.919 11.700 -8.305 +ATOM 2530 H2 HOH 829 15.840 11.329 -7.309 +ATOM 2531 O HOH 830 16.115 11.188 -5.113 +ATOM 2532 H1 HOH 830 16.421 11.544 -4.279 +ATOM 2533 H2 HOH 830 15.242 11.563 -5.228 +ATOM 2534 O HOH 831 16.115 11.188 -2.011 +ATOM 2535 H1 HOH 831 16.055 11.910 -2.637 +ATOM 2536 H2 HOH 831 16.597 10.505 -2.477 +ATOM 2537 O HOH 832 16.115 11.188 1.091 +ATOM 2538 H1 HOH 832 15.757 10.508 0.521 +ATOM 2539 H2 HOH 832 15.954 10.867 1.978 +ATOM 2540 O HOH 833 16.115 11.188 4.193 +ATOM 2541 H1 HOH 833 16.858 11.069 4.784 +ATOM 2542 H2 HOH 833 15.567 11.842 4.627 +ATOM 2543 O HOH 834 16.115 11.188 7.295 +ATOM 2544 H1 HOH 834 16.472 11.350 8.168 +ATOM 2545 H2 HOH 834 15.210 11.494 7.346 +ATOM 2546 O HOH 835 16.115 11.188 10.397 +ATOM 2547 H1 HOH 835 16.390 11.195 9.481 +ATOM 2548 H2 HOH 835 16.486 11.990 10.765 +ATOM 2549 O HOH 836 16.115 11.188 13.499 +ATOM 2550 H1 HOH 836 16.574 11.948 13.857 +ATOM 2551 H2 HOH 836 16.807 10.650 13.115 +ATOM 2552 O HOH 837 16.115 14.290 -17.521 +ATOM 2553 H1 HOH 837 15.643 13.993 -18.299 +ATOM 2554 H2 HOH 837 16.881 13.719 -17.473 +ATOM 2555 O HOH 838 16.115 14.290 -14.419 +ATOM 2556 H1 HOH 838 16.441 13.641 -15.043 +ATOM 2557 H2 HOH 838 15.621 13.780 -13.777 +ATOM 2558 O HOH 839 16.115 14.290 -11.317 +ATOM 2559 H1 HOH 839 16.622 14.773 -10.665 +ATOM 2560 H2 HOH 839 15.736 14.968 -11.876 +ATOM 2561 O HOH 840 16.115 14.290 -8.215 +ATOM 2562 H1 HOH 840 16.513 14.260 -9.085 +ATOM 2563 H2 HOH 840 16.790 14.674 -7.656 +ATOM 2564 O HOH 841 16.115 14.290 -5.113 +ATOM 2565 H1 HOH 841 16.078 13.714 -5.877 +ATOM 2566 H2 HOH 841 15.622 13.825 -4.437 +ATOM 2567 O HOH 842 16.115 14.290 -2.011 +ATOM 2568 H1 HOH 842 16.242 14.648 -1.133 +ATOM 2569 H2 HOH 842 16.786 14.717 -2.543 +ATOM 2570 O HOH 843 16.115 14.290 1.091 +ATOM 2571 H1 HOH 843 16.651 14.055 0.334 +ATOM 2572 H2 HOH 843 15.330 13.749 1.007 +ATOM 2573 O HOH 844 16.115 14.290 4.193 +ATOM 2574 H1 HOH 844 16.375 13.780 4.960 +ATOM 2575 H2 HOH 844 15.664 15.053 4.554 +ATOM 2576 O HOH 845 16.115 14.290 7.295 +ATOM 2577 H1 HOH 845 16.081 15.034 6.694 +ATOM 2578 H2 HOH 845 15.848 14.652 8.140 +ATOM 2579 O HOH 846 16.115 14.290 10.397 +ATOM 2580 H1 HOH 846 16.737 14.347 9.672 +ATOM 2581 H2 HOH 846 16.344 15.024 10.968 +ATOM 2582 O HOH 847 16.115 14.290 13.499 +ATOM 2583 H1 HOH 847 16.883 14.804 13.248 +ATOM 2584 H2 HOH 847 15.406 14.638 12.959 +ATOM 2585 O HOH 848 16.115 17.392 -14.419 +ATOM 2586 H1 HOH 848 16.586 17.373 -15.252 +ATOM 2587 H2 HOH 848 15.836 16.487 -14.281 +ATOM 2588 O HOH 849 16.115 17.392 -11.317 +ATOM 2589 H1 HOH 849 16.376 17.014 -12.157 +ATOM 2590 H2 HOH 849 16.890 17.867 -11.017 +ATOM 2591 O HOH 850 16.115 17.392 -8.215 +ATOM 2592 H1 HOH 850 16.242 17.919 -9.004 +ATOM 2593 H2 HOH 850 16.850 17.627 -7.649 +ATOM 2594 O HOH 851 16.115 17.392 -5.113 +ATOM 2595 H1 HOH 851 16.873 17.937 -5.324 +ATOM 2596 H2 HOH 851 15.986 17.514 -4.173 +ATOM 2597 O HOH 852 16.115 17.392 -2.011 +ATOM 2598 H1 HOH 852 16.453 16.709 -2.590 +ATOM 2599 H2 HOH 852 15.407 16.968 -1.526 +ATOM 2600 O HOH 853 16.115 17.392 1.091 +ATOM 2601 H1 HOH 853 16.172 18.100 0.449 +ATOM 2602 H2 HOH 853 15.621 16.704 0.647 +ATOM 2603 O HOH 854 16.115 17.392 4.193 +ATOM 2604 H1 HOH 854 16.304 16.662 3.604 +ATOM 2605 H2 HOH 854 15.164 17.377 4.296 +ATOM 2606 O HOH 855 16.115 17.392 7.295 +ATOM 2607 H1 HOH 855 15.676 16.681 6.829 +ATOM 2608 H2 HOH 855 15.977 18.162 6.744 +ATOM 2609 O HOH 856 16.115 17.392 10.397 +ATOM 2610 H1 HOH 856 16.576 18.230 10.362 +ATOM 2611 H2 HOH 856 15.949 17.249 11.329 +ATOM 2612 O HOH 857 16.115 20.494 -11.317 +ATOM 2613 H1 HOH 857 15.429 21.158 -11.249 +ATOM 2614 H2 HOH 857 16.813 20.810 -10.743 +ATOM 2615 O HOH 858 16.115 20.494 -8.215 +ATOM 2616 H1 HOH 858 15.568 21.271 -8.103 +ATOM 2617 H2 HOH 858 16.839 20.789 -8.767 +ATOM 2618 O HOH 859 16.115 20.494 -5.113 +ATOM 2619 H1 HOH 859 16.782 20.232 -5.747 +ATOM 2620 H2 HOH 859 15.778 19.669 -4.765 +ATOM 2621 O HOH 860 16.115 20.494 -2.011 +ATOM 2622 H1 HOH 860 16.846 20.351 -2.612 +ATOM 2623 H2 HOH 860 15.513 21.059 -2.495 +ATOM 2624 O HOH 861 16.115 20.494 1.091 +ATOM 2625 H1 HOH 861 15.653 21.201 0.640 +ATOM 2626 H2 HOH 861 16.838 20.268 0.506 +ATOM 2627 O HOH 862 16.115 20.494 4.193 +ATOM 2628 H1 HOH 862 16.031 21.329 4.655 +ATOM 2629 H2 HOH 862 15.217 20.175 4.108 +ATOM 2630 O HOH 863 16.115 20.494 7.295 +ATOM 2631 H1 HOH 863 16.242 19.963 8.081 +ATOM 2632 H2 HOH 863 16.276 21.392 7.584 +ATOM 2633 O HOH 864 16.115 23.596 -5.113 +ATOM 2634 H1 HOH 864 16.863 23.552 -5.709 +ATOM 2635 H2 HOH 864 16.496 23.842 -4.270 +ATOM 2636 O HOH 865 16.115 23.596 -2.011 +ATOM 2637 H1 HOH 865 16.736 22.896 -1.814 +ATOM 2638 H2 HOH 865 16.451 23.996 -2.813 +ATOM 2639 O HOH 866 16.115 23.596 1.091 +ATOM 2640 H1 HOH 866 16.800 24.021 0.576 +ATOM 2641 H2 HOH 866 16.563 23.288 1.878 +ATOM 2642 O HOH 867 19.217 -10.526 -8.215 +ATOM 2643 H1 HOH 867 18.773 -11.368 -8.114 +ATOM 2644 H2 HOH 867 18.724 -10.075 -8.900 +ATOM 2645 O HOH 868 19.217 -10.526 -5.113 +ATOM 2646 H1 HOH 868 18.709 -10.038 -4.466 +ATOM 2647 H2 HOH 868 20.128 -10.298 -4.925 +ATOM 2648 O HOH 869 19.217 -10.526 -2.011 +ATOM 2649 H1 HOH 869 18.924 -11.412 -1.799 +ATOM 2650 H2 HOH 869 18.458 -9.973 -1.830 +ATOM 2651 O HOH 870 19.217 -10.526 1.091 +ATOM 2652 H1 HOH 870 19.844 -9.961 1.542 +ATOM 2653 H2 HOH 870 18.446 -9.975 0.961 +ATOM 2654 O HOH 871 19.217 -10.526 4.193 +ATOM 2655 H1 HOH 871 18.996 -11.420 4.453 +ATOM 2656 H2 HOH 871 18.655 -9.973 4.735 +ATOM 2657 O HOH 872 19.217 -7.424 -14.419 +ATOM 2658 H1 HOH 872 18.852 -8.110 -13.860 +ATOM 2659 H2 HOH 872 18.666 -6.660 -14.253 +ATOM 2660 O HOH 873 19.217 -7.424 -11.317 +ATOM 2661 H1 HOH 873 19.033 -8.109 -10.675 +ATOM 2662 H2 HOH 873 19.781 -7.848 -11.964 +ATOM 2663 O HOH 874 19.217 -7.424 -8.215 +ATOM 2664 H1 HOH 874 20.092 -7.498 -7.835 +ATOM 2665 H2 HOH 874 19.208 -8.069 -8.922 +ATOM 2666 O HOH 875 19.217 -7.424 -5.113 +ATOM 2667 H1 HOH 875 18.590 -7.587 -5.818 +ATOM 2668 H2 HOH 875 20.066 -7.661 -5.487 +ATOM 2669 O HOH 876 19.217 -7.424 -2.011 +ATOM 2670 H1 HOH 876 19.799 -7.869 -2.627 +ATOM 2671 H2 HOH 876 18.767 -6.766 -2.540 +ATOM 2672 O HOH 877 19.217 -7.424 1.091 +ATOM 2673 H1 HOH 877 19.791 -8.043 0.640 +ATOM 2674 H2 HOH 877 18.366 -7.861 1.115 +ATOM 2675 O HOH 878 19.217 -7.424 4.193 +ATOM 2676 H1 HOH 878 19.098 -7.660 3.273 +ATOM 2677 H2 HOH 878 20.049 -7.829 4.438 +ATOM 2678 O HOH 879 19.217 -7.424 7.295 +ATOM 2679 H1 HOH 879 20.118 -7.220 7.046 +ATOM 2680 H2 HOH 879 18.836 -6.578 7.530 +ATOM 2681 O HOH 880 19.217 -7.424 10.397 +ATOM 2682 H1 HOH 880 18.979 -7.226 11.303 +ATOM 2683 H2 HOH 880 20.114 -7.754 10.452 +ATOM 2684 O HOH 881 19.217 -4.322 -14.419 +ATOM 2685 H1 HOH 881 19.220 -3.384 -14.230 +ATOM 2686 H2 HOH 881 18.675 -4.704 -13.730 +ATOM 2687 O HOH 882 19.217 -4.322 -11.317 +ATOM 2688 H1 HOH 882 18.782 -4.201 -10.474 +ATOM 2689 H2 HOH 882 19.063 -3.503 -11.787 +ATOM 2690 O HOH 883 19.217 -4.322 -8.215 +ATOM 2691 H1 HOH 883 18.998 -5.179 -7.850 +ATOM 2692 H2 HOH 883 19.956 -4.019 -7.688 +ATOM 2693 O HOH 884 19.217 -4.322 -5.113 +ATOM 2694 H1 HOH 884 18.588 -3.697 -4.754 +ATOM 2695 H2 HOH 884 19.811 -3.789 -5.642 +ATOM 2696 O HOH 885 19.217 -4.322 -2.011 +ATOM 2697 H1 HOH 885 19.914 -4.920 -1.740 +ATOM 2698 H2 HOH 885 18.958 -3.875 -1.205 +ATOM 2699 O HOH 886 19.217 -4.322 1.091 +ATOM 2700 H1 HOH 886 18.768 -3.545 1.422 +ATOM 2701 H2 HOH 886 19.296 -4.895 1.854 +ATOM 2702 O HOH 887 19.217 -4.322 4.193 +ATOM 2703 H1 HOH 887 19.397 -4.777 3.371 +ATOM 2704 H2 HOH 887 18.262 -4.290 4.246 +ATOM 2705 O HOH 888 19.217 -4.322 7.295 +ATOM 2706 H1 HOH 888 20.038 -3.843 7.185 +ATOM 2707 H2 HOH 888 19.345 -4.836 8.092 +ATOM 2708 O HOH 889 19.217 -4.322 10.397 +ATOM 2709 H1 HOH 889 20.055 -3.957 10.113 +ATOM 2710 H2 HOH 889 19.332 -4.485 11.333 +ATOM 2711 O HOH 890 19.217 -1.220 -17.521 +ATOM 2712 H1 HOH 890 19.623 -0.976 -16.690 +ATOM 2713 H2 HOH 890 19.515 -2.116 -17.679 +ATOM 2714 O HOH 891 19.217 -1.220 -14.419 +ATOM 2715 H1 HOH 891 18.321 -1.074 -14.116 +ATOM 2716 H2 HOH 891 19.675 -0.404 -14.218 +ATOM 2717 O HOH 892 19.217 -1.220 -11.317 +ATOM 2718 H1 HOH 892 19.367 -1.927 -10.690 +ATOM 2719 H2 HOH 892 19.963 -0.632 -11.199 +ATOM 2720 O HOH 893 19.217 -1.220 -8.215 +ATOM 2721 H1 HOH 893 19.644 -1.906 -7.702 +ATOM 2722 H2 HOH 893 19.938 -0.681 -8.541 +ATOM 2723 O HOH 894 19.217 -1.220 -5.113 +ATOM 2724 H1 HOH 894 19.694 -1.127 -4.289 +ATOM 2725 H2 HOH 894 19.314 -2.144 -5.343 +ATOM 2726 O HOH 895 19.217 -1.220 -2.011 +ATOM 2727 H1 HOH 895 18.692 -1.786 -1.446 +ATOM 2728 H2 HOH 895 19.946 -1.773 -2.293 +ATOM 2729 O HOH 896 19.217 -1.220 1.091 +ATOM 2730 H1 HOH 896 19.226 -1.113 0.140 +ATOM 2731 H2 HOH 896 18.703 -2.014 1.239 +ATOM 2732 O HOH 897 19.217 -1.220 4.193 +ATOM 2733 H1 HOH 897 20.024 -0.864 4.565 +ATOM 2734 H2 HOH 897 18.530 -0.939 4.796 +ATOM 2735 O HOH 898 19.217 -1.220 7.295 +ATOM 2736 H1 HOH 898 19.869 -1.300 6.599 +ATOM 2737 H2 HOH 898 18.409 -1.555 6.907 +ATOM 2738 O HOH 899 19.217 -1.220 10.397 +ATOM 2739 H1 HOH 899 18.466 -1.414 9.837 +ATOM 2740 H2 HOH 899 19.240 -1.941 11.026 +ATOM 2741 O HOH 900 19.217 -1.220 13.499 +ATOM 2742 H1 HOH 900 19.979 -0.781 13.121 +ATOM 2743 H2 HOH 900 19.143 -2.038 13.008 +ATOM 2744 O HOH 901 19.217 1.882 -17.521 +ATOM 2745 H1 HOH 901 20.029 1.997 -17.029 +ATOM 2746 H2 HOH 901 19.469 1.354 -18.279 +ATOM 2747 O HOH 902 19.217 1.882 -14.419 +ATOM 2748 H1 HOH 902 20.029 1.503 -14.757 +ATOM 2749 H2 HOH 902 18.861 1.208 -13.841 +ATOM 2750 O HOH 903 19.217 1.882 -11.317 +ATOM 2751 H1 HOH 903 20.103 1.601 -11.087 +ATOM 2752 H2 HOH 903 18.944 2.436 -10.586 +ATOM 2753 O HOH 904 19.217 1.882 -8.215 +ATOM 2754 H1 HOH 904 18.467 2.352 -7.852 +ATOM 2755 H2 HOH 904 19.483 1.280 -7.520 +ATOM 2756 O HOH 905 19.217 1.882 -5.113 +ATOM 2757 H1 HOH 905 19.438 2.074 -6.024 +ATOM 2758 H2 HOH 905 18.771 2.670 -4.803 +ATOM 2759 O HOH 906 19.217 1.882 -2.011 +ATOM 2760 H1 HOH 906 18.839 1.269 -2.640 +ATOM 2761 H2 HOH 906 19.111 1.451 -1.163 +ATOM 2762 O HOH 907 19.217 1.882 1.091 +ATOM 2763 H1 HOH 907 18.618 1.439 0.491 +ATOM 2764 H2 HOH 907 19.022 1.503 1.948 +ATOM 2765 O HOH 908 19.217 1.882 4.193 +ATOM 2766 H1 HOH 908 19.824 1.264 4.599 +ATOM 2767 H2 HOH 908 19.215 2.637 4.781 +ATOM 2768 O HOH 909 19.217 1.882 7.295 +ATOM 2769 H1 HOH 909 19.771 2.316 6.647 +ATOM 2770 H2 HOH 909 19.022 2.563 7.938 +ATOM 2771 O HOH 910 19.217 1.882 10.397 +ATOM 2772 H1 HOH 910 19.824 1.145 10.333 +ATOM 2773 H2 HOH 910 18.482 1.544 10.908 +ATOM 2774 O HOH 911 19.217 1.882 13.499 +ATOM 2775 H1 HOH 911 19.603 1.376 12.784 +ATOM 2776 H2 HOH 911 19.691 2.713 13.488 +ATOM 2777 O HOH 912 19.217 4.984 -17.521 +ATOM 2778 H1 HOH 912 18.638 4.659 -16.833 +ATOM 2779 H2 HOH 912 19.803 4.250 -17.708 +ATOM 2780 O HOH 913 19.217 4.984 -14.419 +ATOM 2781 H1 HOH 913 18.670 5.751 -14.254 +ATOM 2782 H2 HOH 913 18.949 4.680 -15.286 +ATOM 2783 O HOH 914 19.217 4.984 -11.317 +ATOM 2784 H1 HOH 914 19.861 5.339 -11.930 +ATOM 2785 H2 HOH 914 18.816 5.755 -10.918 +ATOM 2786 O HOH 915 19.217 4.984 -8.215 +ATOM 2787 H1 HOH 915 19.816 5.262 -7.522 +ATOM 2788 H2 HOH 915 18.450 5.546 -8.109 +ATOM 2789 O HOH 916 19.217 4.984 -5.113 +ATOM 2790 H1 HOH 916 19.790 5.668 -4.767 +ATOM 2791 H2 HOH 916 19.554 4.811 -5.992 +ATOM 2792 O HOH 917 19.217 4.984 -2.011 +ATOM 2793 H1 HOH 917 19.990 4.869 -2.564 +ATOM 2794 H2 HOH 917 18.905 5.865 -2.216 +ATOM 2795 O HOH 918 19.217 4.984 1.091 +ATOM 2796 H1 HOH 918 20.052 4.522 1.022 +ATOM 2797 H2 HOH 918 18.960 4.880 2.007 +ATOM 2798 O HOH 919 19.217 4.984 4.193 +ATOM 2799 H1 HOH 919 19.975 4.910 3.613 +ATOM 2800 H2 HOH 919 18.938 5.895 4.107 +ATOM 2801 O HOH 920 19.217 4.984 7.295 +ATOM 2802 H1 HOH 920 18.942 5.557 8.010 +ATOM 2803 H2 HOH 920 18.539 5.090 6.628 +ATOM 2804 O HOH 921 19.217 4.984 10.397 +ATOM 2805 H1 HOH 921 19.501 4.681 9.535 +ATOM 2806 H2 HOH 921 19.797 5.719 10.596 +ATOM 2807 O HOH 922 19.217 4.984 13.499 +ATOM 2808 H1 HOH 922 18.854 4.308 12.928 +ATOM 2809 H2 HOH 922 18.641 5.738 13.375 +ATOM 2810 O HOH 923 19.217 8.086 -17.521 +ATOM 2811 H1 HOH 923 19.561 7.307 -17.957 +ATOM 2812 H2 HOH 923 19.943 8.399 -16.982 +ATOM 2813 O HOH 924 19.217 8.086 -14.419 +ATOM 2814 H1 HOH 924 18.399 8.470 -14.103 +ATOM 2815 H2 HOH 924 19.847 8.253 -13.718 +ATOM 2816 O HOH 925 19.217 8.086 -11.317 +ATOM 2817 H1 HOH 925 19.554 8.033 -12.211 +ATOM 2818 H2 HOH 925 19.807 8.697 -10.875 +ATOM 2819 O HOH 926 19.217 8.086 -8.215 +ATOM 2820 H1 HOH 926 19.959 8.661 -8.403 +ATOM 2821 H2 HOH 926 18.645 8.176 -8.977 +ATOM 2822 O HOH 927 19.217 8.086 -5.113 +ATOM 2823 H1 HOH 927 19.376 7.326 -4.553 +ATOM 2824 H2 HOH 927 20.089 8.363 -5.394 +ATOM 2825 O HOH 928 19.217 8.086 -2.011 +ATOM 2826 H1 HOH 928 19.099 7.157 -1.814 +ATOM 2827 H2 HOH 928 18.336 8.404 -2.207 +ATOM 2828 O HOH 929 19.217 8.086 1.091 +ATOM 2829 H1 HOH 929 19.760 8.874 1.104 +ATOM 2830 H2 HOH 929 19.753 7.432 0.642 +ATOM 2831 O HOH 930 19.217 8.086 4.193 +ATOM 2832 H1 HOH 930 18.743 8.112 3.362 +ATOM 2833 H2 HOH 930 18.929 7.273 4.608 +ATOM 2834 O HOH 931 19.217 8.086 7.295 +ATOM 2835 H1 HOH 931 18.958 8.903 6.870 +ATOM 2836 H2 HOH 931 20.174 8.117 7.310 +ATOM 2837 O HOH 932 19.217 8.086 10.397 +ATOM 2838 H1 HOH 932 19.862 7.439 10.114 +ATOM 2839 H2 HOH 932 18.931 8.510 9.588 +ATOM 2840 O HOH 933 19.217 8.086 13.499 +ATOM 2841 H1 HOH 933 19.738 7.546 14.093 +ATOM 2842 H2 HOH 933 18.549 8.481 14.059 +ATOM 2843 O HOH 934 19.217 11.188 -17.521 +ATOM 2844 H1 HOH 934 19.997 10.871 -17.066 +ATOM 2845 H2 HOH 934 19.554 11.796 -18.179 +ATOM 2846 O HOH 935 19.217 11.188 -14.419 +ATOM 2847 H1 HOH 935 18.416 11.416 -14.891 +ATOM 2848 H2 HOH 935 18.915 10.908 -13.555 +ATOM 2849 O HOH 936 19.217 11.188 -11.317 +ATOM 2850 H1 HOH 936 19.103 11.814 -10.602 +ATOM 2851 H2 HOH 936 19.187 10.331 -10.893 +ATOM 2852 O HOH 937 19.217 11.188 -8.215 +ATOM 2853 H1 HOH 937 19.208 10.430 -7.632 +ATOM 2854 H2 HOH 937 20.021 11.655 -7.988 +ATOM 2855 O HOH 938 19.217 11.188 -5.113 +ATOM 2856 H1 HOH 938 19.963 11.354 -4.537 +ATOM 2857 H2 HOH 938 19.602 11.098 -5.984 +ATOM 2858 O HOH 939 19.217 11.188 -2.011 +ATOM 2859 H1 HOH 939 19.941 10.814 -1.509 +ATOM 2860 H2 HOH 939 18.602 11.500 -1.348 +ATOM 2861 O HOH 940 19.217 11.188 1.091 +ATOM 2862 H1 HOH 940 18.736 10.817 0.351 +ATOM 2863 H2 HOH 940 18.569 11.249 1.792 +ATOM 2864 O HOH 941 19.217 11.188 4.193 +ATOM 2865 H1 HOH 941 19.027 11.326 3.265 +ATOM 2866 H2 HOH 941 18.767 11.905 4.639 +ATOM 2867 O HOH 942 19.217 11.188 7.295 +ATOM 2868 H1 HOH 942 19.933 11.042 6.677 +ATOM 2869 H2 HOH 942 18.480 11.463 6.750 +ATOM 2870 O HOH 943 19.217 11.188 10.397 +ATOM 2871 H1 HOH 943 19.869 11.166 9.697 +ATOM 2872 H2 HOH 943 18.647 11.923 10.171 +ATOM 2873 O HOH 944 19.217 11.188 13.499 +ATOM 2874 H1 HOH 944 19.575 11.397 12.637 +ATOM 2875 H2 HOH 944 18.862 10.305 13.404 +ATOM 2876 O HOH 945 19.217 14.290 -14.419 +ATOM 2877 H1 HOH 945 18.531 14.707 -14.940 +ATOM 2878 H2 HOH 945 18.750 13.674 -13.855 +ATOM 2879 O HOH 946 19.217 14.290 -11.317 +ATOM 2880 H1 HOH 946 19.025 15.024 -10.733 +ATOM 2881 H2 HOH 946 18.803 13.536 -10.899 +ATOM 2882 O HOH 947 19.217 14.290 -8.215 +ATOM 2883 H1 HOH 947 18.634 13.776 -8.773 +ATOM 2884 H2 HOH 947 20.071 13.868 -8.306 +ATOM 2885 O HOH 948 19.217 14.290 -5.113 +ATOM 2886 H1 HOH 948 18.886 13.855 -4.328 +ATOM 2887 H2 HOH 948 19.457 13.574 -5.701 +ATOM 2888 O HOH 949 19.217 14.290 -2.011 +ATOM 2889 H1 HOH 949 18.814 15.151 -2.124 +ATOM 2890 H2 HOH 949 19.061 13.841 -2.841 +ATOM 2891 O HOH 950 19.217 14.290 1.091 +ATOM 2892 H1 HOH 950 19.483 14.985 1.693 +ATOM 2893 H2 HOH 950 18.913 13.583 1.660 +ATOM 2894 O HOH 951 19.217 14.290 4.193 +ATOM 2895 H1 HOH 951 18.426 14.667 4.577 +ATOM 2896 H2 HOH 951 19.239 13.392 4.523 +ATOM 2897 O HOH 952 19.217 14.290 7.295 +ATOM 2898 H1 HOH 952 18.645 15.019 7.055 +ATOM 2899 H2 HOH 952 19.856 14.674 7.896 +ATOM 2900 O HOH 953 19.217 14.290 10.397 +ATOM 2901 H1 HOH 953 19.329 14.082 11.325 +ATOM 2902 H2 HOH 953 18.641 15.054 10.390 +ATOM 2903 O HOH 954 19.217 17.392 -14.419 +ATOM 2904 H1 HOH 954 18.398 17.799 -14.701 +ATOM 2905 H2 HOH 954 19.489 17.903 -13.657 +ATOM 2906 O HOH 955 19.217 17.392 -11.317 +ATOM 2907 H1 HOH 955 19.825 18.131 -11.282 +ATOM 2908 H2 HOH 955 19.561 16.769 -10.678 +ATOM 2909 O HOH 956 19.217 17.392 -8.215 +ATOM 2910 H1 HOH 956 19.198 16.687 -7.569 +ATOM 2911 H2 HOH 956 19.722 18.089 -7.795 +ATOM 2912 O HOH 957 19.217 17.392 -5.113 +ATOM 2913 H1 HOH 957 19.560 17.914 -5.839 +ATOM 2914 H2 HOH 957 18.544 17.945 -4.717 +ATOM 2915 O HOH 958 19.217 17.392 -2.011 +ATOM 2916 H1 HOH 958 18.920 16.719 -2.623 +ATOM 2917 H2 HOH 958 19.750 17.982 -2.544 +ATOM 2918 O HOH 959 19.217 17.392 1.091 +ATOM 2919 H1 HOH 959 18.786 17.033 1.866 +ATOM 2920 H2 HOH 959 18.577 17.284 0.388 +ATOM 2921 O HOH 960 19.217 17.392 4.193 +ATOM 2922 H1 HOH 960 20.158 17.243 4.289 +ATOM 2923 H2 HOH 960 19.061 17.338 3.251 +ATOM 2924 O HOH 961 19.217 17.392 7.295 +ATOM 2925 H1 HOH 961 19.899 17.241 7.950 +ATOM 2926 H2 HOH 961 18.982 18.314 7.403 +ATOM 2927 O HOH 962 19.217 17.392 10.397 +ATOM 2928 H1 HOH 962 18.759 17.778 11.144 +ATOM 2929 H2 HOH 962 18.788 17.771 9.630 +ATOM 2930 O HOH 963 19.217 20.494 -8.215 +ATOM 2931 H1 HOH 963 19.241 19.539 -8.264 +ATOM 2932 H2 HOH 963 19.640 20.786 -9.023 +ATOM 2933 O HOH 964 19.217 20.494 -5.113 +ATOM 2934 H1 HOH 964 18.595 21.020 -4.612 +ATOM 2935 H2 HOH 964 20.064 20.672 -4.705 +ATOM 2936 O HOH 965 19.217 20.494 -2.011 +ATOM 2937 H1 HOH 965 19.892 20.906 -2.551 +ATOM 2938 H2 HOH 965 18.542 21.166 -1.917 +ATOM 2939 O HOH 966 19.217 20.494 1.091 +ATOM 2940 H1 HOH 966 18.783 21.143 0.538 +ATOM 2941 H2 HOH 966 19.902 20.124 0.534 +ATOM 2942 O HOH 967 19.217 20.494 4.193 +ATOM 2943 H1 HOH 967 18.570 20.591 3.494 +ATOM 2944 H2 HOH 967 18.700 20.293 4.973 +ATOM 2945 O HOH 968 22.319 -10.526 -2.011 +ATOM 2946 H1 HOH 968 22.694 -11.149 -1.389 +ATOM 2947 H2 HOH 968 22.779 -9.706 -1.835 +ATOM 2948 O HOH 969 22.319 -7.424 -11.317 +ATOM 2949 H1 HOH 969 21.578 -8.025 -11.393 +ATOM 2950 H2 HOH 969 22.274 -7.100 -10.418 +ATOM 2951 O HOH 970 22.319 -7.424 -8.215 +ATOM 2952 H1 HOH 970 21.689 -8.137 -8.109 +ATOM 2953 H2 HOH 970 22.319 -6.976 -7.370 +ATOM 2954 O HOH 971 22.319 -7.424 -5.113 +ATOM 2955 H1 HOH 971 21.816 -6.782 -5.613 +ATOM 2956 H2 HOH 971 23.172 -7.451 -5.547 +ATOM 2957 O HOH 972 22.319 -7.424 -2.011 +ATOM 2958 H1 HOH 972 22.574 -6.612 -1.574 +ATOM 2959 H2 HOH 972 21.484 -7.220 -2.430 +ATOM 2960 O HOH 973 22.319 -7.424 1.091 +ATOM 2961 H1 HOH 973 22.060 -6.631 0.623 +ATOM 2962 H2 HOH 973 22.687 -7.106 1.916 +ATOM 2963 O HOH 974 22.319 -7.424 4.193 +ATOM 2964 H1 HOH 974 21.809 -7.733 3.445 +ATOM 2965 H2 HOH 974 23.033 -8.057 4.274 +ATOM 2966 O HOH 975 22.319 -7.424 7.295 +ATOM 2967 H1 HOH 975 22.333 -6.541 6.928 +ATOM 2968 H2 HOH 975 23.136 -7.822 6.995 +ATOM 2969 O HOH 976 22.319 -4.322 -14.419 +ATOM 2970 H1 HOH 976 21.767 -4.283 -15.200 +ATOM 2971 H2 HOH 976 21.709 -4.492 -13.702 +ATOM 2972 O HOH 977 22.319 -4.322 -11.317 +ATOM 2973 H1 HOH 977 21.863 -5.095 -11.650 +ATOM 2974 H2 HOH 977 21.841 -4.083 -10.524 +ATOM 2975 O HOH 978 22.319 -4.322 -8.215 +ATOM 2976 H1 HOH 978 22.701 -3.722 -8.856 +ATOM 2977 H2 HOH 978 21.921 -3.751 -7.559 +ATOM 2978 O HOH 979 22.319 -4.322 -5.113 +ATOM 2979 H1 HOH 979 21.622 -4.420 -4.465 +ATOM 2980 H2 HOH 979 22.124 -4.983 -5.777 +ATOM 2981 O HOH 980 22.319 -4.322 -2.011 +ATOM 2982 H1 HOH 980 21.437 -4.354 -2.381 +ATOM 2983 H2 HOH 980 22.511 -3.388 -1.928 +ATOM 2984 O HOH 981 22.319 -4.322 1.091 +ATOM 2985 H1 HOH 981 21.691 -3.636 0.866 +ATOM 2986 H2 HOH 981 22.713 -4.571 0.255 +ATOM 2987 O HOH 982 22.319 -4.322 4.193 +ATOM 2988 H1 HOH 982 22.185 -3.635 3.540 +ATOM 2989 H2 HOH 982 21.695 -4.118 4.889 +ATOM 2990 O HOH 983 22.319 -4.322 7.295 +ATOM 2991 H1 HOH 983 21.876 -3.479 7.388 +ATOM 2992 H2 HOH 983 21.651 -4.970 7.518 +ATOM 2993 O HOH 984 22.319 -4.322 10.397 +ATOM 2994 H1 HOH 984 22.842 -3.536 10.551 +ATOM 2995 H2 HOH 984 21.469 -4.126 10.791 +ATOM 2996 O HOH 985 22.319 -1.220 -14.419 +ATOM 2997 H1 HOH 985 21.785 -0.599 -13.924 +ATOM 2998 H2 HOH 985 21.702 -1.893 -14.705 +ATOM 2999 O HOH 986 22.319 -1.220 -11.317 +ATOM 3000 H1 HOH 986 21.730 -1.200 -12.071 +ATOM 3001 H2 HOH 986 22.501 -0.300 -11.128 +ATOM 3002 O HOH 987 22.319 -1.220 -8.215 +ATOM 3003 H1 HOH 987 21.654 -1.773 -7.805 +ATOM 3004 H2 HOH 987 22.399 -0.467 -7.630 +ATOM 3005 O HOH 988 22.319 -1.220 -5.113 +ATOM 3006 H1 HOH 988 22.553 -0.630 -5.830 +ATOM 3007 H2 HOH 988 21.608 -1.755 -5.465 +ATOM 3008 O HOH 989 22.319 -1.220 -2.011 +ATOM 3009 H1 HOH 989 21.729 -0.706 -1.460 +ATOM 3010 H2 HOH 989 21.748 -1.624 -2.664 +ATOM 3011 O HOH 990 22.319 -1.220 1.091 +ATOM 3012 H1 HOH 990 22.189 -0.997 0.170 +ATOM 3013 H2 HOH 990 21.484 -1.012 1.508 +ATOM 3014 O HOH 991 22.319 -1.220 4.193 +ATOM 3015 H1 HOH 991 21.574 -1.783 4.403 +ATOM 3016 H2 HOH 991 22.585 -1.492 3.315 +ATOM 3017 O HOH 992 22.319 -1.220 7.295 +ATOM 3018 H1 HOH 992 23.154 -1.463 7.696 +ATOM 3019 H2 HOH 992 21.778 -2.006 7.373 +ATOM 3020 O HOH 993 22.319 -1.220 10.397 +ATOM 3021 H1 HOH 993 22.995 -0.562 10.235 +ATOM 3022 H2 HOH 993 22.333 -1.776 9.618 +ATOM 3023 O HOH 994 22.319 1.882 -14.419 +ATOM 3024 H1 HOH 994 22.144 1.074 -14.902 +ATOM 3025 H2 HOH 994 21.925 2.571 -14.953 +ATOM 3026 O HOH 995 22.319 1.882 -11.317 +ATOM 3027 H1 HOH 995 22.924 2.349 -11.894 +ATOM 3028 H2 HOH 995 22.305 2.401 -10.513 +ATOM 3029 O HOH 996 22.319 1.882 -8.215 +ATOM 3030 H1 HOH 996 22.302 2.773 -8.565 +ATOM 3031 H2 HOH 996 22.357 1.321 -8.989 +ATOM 3032 O HOH 997 22.319 1.882 -5.113 +ATOM 3033 H1 HOH 997 22.301 1.024 -4.690 +ATOM 3034 H2 HOH 997 21.682 1.813 -5.823 +ATOM 3035 O HOH 998 22.319 1.882 -2.011 +ATOM 3036 H1 HOH 998 21.846 1.252 -2.553 +ATOM 3037 H2 HOH 998 23.105 1.414 -1.730 +ATOM 3038 O HOH 999 22.319 1.882 1.091 +ATOM 3039 H1 HOH 999 21.949 2.388 0.368 +ATOM 3040 H2 HOH 999 22.923 1.269 0.671 +ATOM 3041 O HOH 1000 22.319 1.882 4.193 +ATOM 3042 H1 HOH 1000 22.606 1.682 5.084 +ATOM 3043 H2 HOH 1000 22.672 1.168 3.662 +ATOM 3044 O HOH 1001 22.319 1.882 7.295 +ATOM 3045 H1 HOH 1001 22.251 2.592 6.657 +ATOM 3046 H2 HOH 1001 21.902 1.134 6.867 +ATOM 3047 O HOH 1002 22.319 1.882 10.397 +ATOM 3048 H1 HOH 1002 22.275 2.762 10.024 +ATOM 3049 H2 HOH 1002 21.730 1.911 11.150 +ATOM 3050 O HOH 1003 22.319 4.984 -17.521 +ATOM 3051 H1 HOH 1003 21.824 4.603 -18.246 +ATOM 3052 H2 HOH 1003 22.947 4.304 -17.276 +ATOM 3053 O HOH 1004 22.319 4.984 -14.419 +ATOM 3054 H1 HOH 1004 22.985 5.641 -14.623 +ATOM 3055 H2 HOH 1004 21.537 5.283 -14.882 +ATOM 3056 O HOH 1005 22.319 4.984 -11.317 +ATOM 3057 H1 HOH 1005 22.006 4.956 -10.413 +ATOM 3058 H2 HOH 1005 21.627 4.561 -11.825 +ATOM 3059 O HOH 1006 22.319 4.984 -8.215 +ATOM 3060 H1 HOH 1006 22.516 4.306 -8.861 +ATOM 3061 H2 HOH 1006 21.708 4.567 -7.608 +ATOM 3062 O HOH 1007 22.319 4.984 -5.113 +ATOM 3063 H1 HOH 1007 21.545 4.800 -5.645 +ATOM 3064 H2 HOH 1007 23.038 4.563 -5.583 +ATOM 3065 O HOH 1008 22.319 4.984 -2.011 +ATOM 3066 H1 HOH 1008 22.986 4.716 -1.379 +ATOM 3067 H2 HOH 1008 21.695 4.258 -2.023 +ATOM 3068 O HOH 1009 22.319 4.984 1.091 +ATOM 3069 H1 HOH 1009 22.890 5.456 1.697 +ATOM 3070 H2 HOH 1009 21.519 5.508 1.058 +ATOM 3071 O HOH 1010 22.319 4.984 4.193 +ATOM 3072 H1 HOH 1010 23.196 5.268 4.450 +ATOM 3073 H2 HOH 1010 21.797 5.065 4.991 +ATOM 3074 O HOH 1011 22.319 4.984 7.295 +ATOM 3075 H1 HOH 1011 21.948 5.111 8.168 +ATOM 3076 H2 HOH 1011 22.352 4.034 7.185 +ATOM 3077 O HOH 1012 22.319 4.984 10.397 +ATOM 3078 H1 HOH 1012 21.802 4.325 9.934 +ATOM 3079 H2 HOH 1012 22.395 5.709 9.777 +ATOM 3080 O HOH 1013 22.319 4.984 13.499 +ATOM 3081 H1 HOH 1013 22.881 4.285 13.167 +ATOM 3082 H2 HOH 1013 22.005 5.433 12.715 +ATOM 3083 O HOH 1014 22.319 8.086 -14.419 +ATOM 3084 H1 HOH 1014 21.910 8.943 -14.534 +ATOM 3085 H2 HOH 1014 21.818 7.673 -13.716 +ATOM 3086 O HOH 1015 22.319 8.086 -11.317 +ATOM 3087 H1 HOH 1015 22.196 7.658 -12.164 +ATOM 3088 H2 HOH 1015 23.046 8.693 -11.459 +ATOM 3089 O HOH 1016 22.319 8.086 -8.215 +ATOM 3090 H1 HOH 1016 21.686 7.514 -7.782 +ATOM 3091 H2 HOH 1016 21.814 8.862 -8.459 +ATOM 3092 O HOH 1017 22.319 8.086 -5.113 +ATOM 3093 H1 HOH 1017 22.810 7.875 -5.907 +ATOM 3094 H2 HOH 1017 22.530 7.378 -4.505 +ATOM 3095 O HOH 1018 22.319 8.086 -2.011 +ATOM 3096 H1 HOH 1018 22.091 8.831 -2.567 +ATOM 3097 H2 HOH 1018 21.477 7.708 -1.758 +ATOM 3098 O HOH 1019 22.319 8.086 1.091 +ATOM 3099 H1 HOH 1019 22.542 8.982 0.840 +ATOM 3100 H2 HOH 1019 23.089 7.771 1.564 +ATOM 3101 O HOH 1020 22.319 8.086 4.193 +ATOM 3102 H1 HOH 1020 22.328 8.854 4.764 +ATOM 3103 H2 HOH 1020 23.229 7.788 4.178 +ATOM 3104 O HOH 1021 22.319 8.086 7.295 +ATOM 3105 H1 HOH 1021 22.832 8.667 6.734 +ATOM 3106 H2 HOH 1021 21.411 8.351 7.150 +ATOM 3107 O HOH 1022 22.319 8.086 10.397 +ATOM 3108 H1 HOH 1022 21.558 7.593 10.093 +ATOM 3109 H2 HOH 1022 22.792 7.474 10.961 +ATOM 3110 O HOH 1023 22.319 11.188 -14.419 +ATOM 3111 H1 HOH 1023 22.151 11.422 -15.332 +ATOM 3112 H2 HOH 1023 21.458 10.964 -14.066 +ATOM 3113 O HOH 1024 22.319 11.188 -11.317 +ATOM 3114 H1 HOH 1024 21.669 11.184 -12.020 +ATOM 3115 H2 HOH 1024 21.939 11.750 -10.642 +ATOM 3116 O HOH 1025 22.319 11.188 -8.215 +ATOM 3117 H1 HOH 1025 22.570 10.790 -9.048 +ATOM 3118 H2 HOH 1025 21.653 11.834 -8.449 +ATOM 3119 O HOH 1026 22.319 11.188 -5.113 +ATOM 3120 H1 HOH 1026 22.261 10.816 -5.993 +ATOM 3121 H2 HOH 1026 22.746 10.508 -4.593 +ATOM 3122 O HOH 1027 22.319 11.188 -2.011 +ATOM 3123 H1 HOH 1027 21.740 11.731 -1.476 +ATOM 3124 H2 HOH 1027 22.206 11.522 -2.901 +ATOM 3125 O HOH 1028 22.319 11.188 1.091 +ATOM 3126 H1 HOH 1028 23.038 11.814 1.175 +ATOM 3127 H2 HOH 1028 22.201 11.084 0.147 +ATOM 3128 O HOH 1029 22.319 11.188 4.193 +ATOM 3129 H1 HOH 1029 23.178 10.768 4.157 +ATOM 3130 H2 HOH 1029 22.396 11.830 4.899 +ATOM 3131 O HOH 1030 22.319 11.188 7.295 +ATOM 3132 H1 HOH 1030 21.607 11.180 7.934 +ATOM 3133 H2 HOH 1030 22.916 11.866 7.611 +ATOM 3134 O HOH 1031 22.319 11.188 10.397 +ATOM 3135 H1 HOH 1031 22.508 10.368 10.853 +ATOM 3136 H2 HOH 1031 23.070 11.319 9.818 +ATOM 3137 O HOH 1032 22.319 14.290 -14.419 +ATOM 3138 H1 HOH 1032 22.897 14.116 -15.162 +ATOM 3139 H2 HOH 1032 22.383 15.236 -14.289 +ATOM 3140 O HOH 1033 22.319 14.290 -11.317 +ATOM 3141 H1 HOH 1033 23.071 14.787 -11.640 +ATOM 3142 H2 HOH 1033 22.462 13.401 -11.642 +ATOM 3143 O HOH 1034 22.319 14.290 -8.215 +ATOM 3144 H1 HOH 1034 21.374 14.361 -8.082 +ATOM 3145 H2 HOH 1034 22.527 14.987 -8.837 +ATOM 3146 O HOH 1035 22.319 14.290 -5.113 +ATOM 3147 H1 HOH 1035 21.618 13.647 -5.215 +ATOM 3148 H2 HOH 1035 22.291 14.806 -5.919 +ATOM 3149 O HOH 1036 22.319 14.290 -2.011 +ATOM 3150 H1 HOH 1036 22.703 15.102 -1.678 +ATOM 3151 H2 HOH 1036 21.521 14.568 -2.460 +ATOM 3152 O HOH 1037 22.319 14.290 1.091 +ATOM 3153 H1 HOH 1037 21.702 15.004 0.929 +ATOM 3154 H2 HOH 1037 23.067 14.486 0.526 +ATOM 3155 O HOH 1038 22.319 14.290 4.193 +ATOM 3156 H1 HOH 1038 21.559 13.815 4.527 +ATOM 3157 H2 HOH 1038 23.032 13.652 4.221 +ATOM 3158 O HOH 1039 22.319 14.290 7.295 +ATOM 3159 H1 HOH 1039 22.047 13.985 8.160 +ATOM 3160 H2 HOH 1039 22.989 14.950 7.474 +ATOM 3161 O HOH 1040 22.319 14.290 10.397 +ATOM 3162 H1 HOH 1040 22.104 14.428 9.475 +ATOM 3163 H2 HOH 1040 23.138 13.795 10.381 +ATOM 3164 O HOH 1041 22.319 17.392 -11.317 +ATOM 3165 H1 HOH 1041 21.697 17.179 -12.012 +ATOM 3166 H2 HOH 1041 21.796 17.850 -10.659 +ATOM 3167 O HOH 1042 22.319 17.392 -8.215 +ATOM 3168 H1 HOH 1042 21.531 16.855 -8.141 +ATOM 3169 H2 HOH 1042 22.245 18.027 -7.502 +ATOM 3170 O HOH 1043 22.319 17.392 -5.113 +ATOM 3171 H1 HOH 1043 21.725 16.706 -4.810 +ATOM 3172 H2 HOH 1043 22.534 17.890 -4.324 +ATOM 3173 O HOH 1044 22.319 17.392 -2.011 +ATOM 3174 H1 HOH 1044 21.788 17.658 -2.761 +ATOM 3175 H2 HOH 1044 21.711 17.401 -1.272 +ATOM 3176 O HOH 1045 22.319 17.392 1.091 +ATOM 3177 H1 HOH 1045 22.936 16.855 1.588 +ATOM 3178 H2 HOH 1045 22.594 17.293 0.180 +ATOM 3179 O HOH 1046 22.319 17.392 4.193 +ATOM 3180 H1 HOH 1046 22.860 18.127 4.482 +ATOM 3181 H2 HOH 1046 21.476 17.531 4.625 +ATOM 3182 O HOH 1047 22.319 17.392 7.295 +ATOM 3183 H1 HOH 1047 21.551 17.866 6.977 +ATOM 3184 H2 HOH 1047 23.026 17.660 6.709 +ATOM 3185 O HOH 1048 22.319 20.494 -2.011 +ATOM 3186 H1 HOH 1048 22.172 21.261 -2.565 +ATOM 3187 H2 HOH 1048 21.975 20.748 -1.155 +ATOM 3188 O HOH 1049 25.421 -7.424 -2.011 +ATOM 3189 H1 HOH 1049 24.706 -7.986 -2.308 +ATOM 3190 H2 HOH 1049 25.750 -7.852 -1.220 +ATOM 3191 O HOH 1050 25.421 -4.322 -8.215 +ATOM 3192 H1 HOH 1050 26.052 -5.026 -8.365 +ATOM 3193 H2 HOH 1050 25.805 -3.802 -7.510 +ATOM 3194 O HOH 1051 25.421 -4.322 -5.113 +ATOM 3195 H1 HOH 1051 25.965 -4.465 -5.888 +ATOM 3196 H2 HOH 1051 24.527 -4.286 -5.451 +ATOM 3197 O HOH 1052 25.421 -4.322 -2.011 +ATOM 3198 H1 HOH 1052 25.842 -5.112 -2.350 +ATOM 3199 H2 HOH 1052 24.702 -4.646 -1.469 +ATOM 3200 O HOH 1053 25.421 -4.322 1.091 +ATOM 3201 H1 HOH 1053 24.875 -3.809 0.496 +ATOM 3202 H2 HOH 1053 26.024 -4.794 0.517 +ATOM 3203 O HOH 1054 25.421 -4.322 4.193 +ATOM 3204 H1 HOH 1054 26.269 -4.698 4.431 +ATOM 3205 H2 HOH 1054 25.337 -3.549 4.750 +ATOM 3206 O HOH 1055 25.421 -1.220 -11.317 +ATOM 3207 H1 HOH 1055 25.981 -1.985 -11.189 +ATOM 3208 H2 HOH 1055 25.572 -0.963 -12.227 +ATOM 3209 O HOH 1056 25.421 -1.220 -8.215 +ATOM 3210 H1 HOH 1056 25.583 -1.988 -7.668 +ATOM 3211 H2 HOH 1056 26.003 -1.334 -8.967 +ATOM 3212 O HOH 1057 25.421 -1.220 -5.113 +ATOM 3213 H1 HOH 1057 24.876 -1.713 -4.500 +ATOM 3214 H2 HOH 1057 24.803 -0.864 -5.751 +ATOM 3215 O HOH 1058 25.421 -1.220 -2.011 +ATOM 3216 H1 HOH 1058 24.813 -1.772 -1.520 +ATOM 3217 H2 HOH 1058 24.937 -0.971 -2.798 +ATOM 3218 O HOH 1059 25.421 -1.220 1.091 +ATOM 3219 H1 HOH 1059 26.086 -1.244 1.779 +ATOM 3220 H2 HOH 1059 24.981 -2.067 1.154 +ATOM 3221 O HOH 1060 25.421 -1.220 4.193 +ATOM 3222 H1 HOH 1060 26.116 -0.756 4.660 +ATOM 3223 H2 HOH 1060 24.732 -0.566 4.076 +ATOM 3224 O HOH 1061 25.421 -1.220 7.295 +ATOM 3225 H1 HOH 1061 25.994 -1.463 8.023 +ATOM 3226 H2 HOH 1061 25.460 -1.968 6.699 +ATOM 3227 O HOH 1062 25.421 1.882 -11.317 +ATOM 3228 H1 HOH 1062 25.490 1.560 -12.216 +ATOM 3229 H2 HOH 1062 24.875 2.665 -11.384 +ATOM 3230 O HOH 1063 25.421 1.882 -8.215 +ATOM 3231 H1 HOH 1063 25.434 2.834 -8.314 +ATOM 3232 H2 HOH 1063 24.780 1.582 -8.859 +ATOM 3233 O HOH 1064 25.421 1.882 -5.113 +ATOM 3234 H1 HOH 1064 25.777 2.404 -4.394 +ATOM 3235 H2 HOH 1064 25.086 1.091 -4.692 +ATOM 3236 O HOH 1065 25.421 1.882 -2.011 +ATOM 3237 H1 HOH 1065 25.883 2.190 -2.791 +ATOM 3238 H2 HOH 1065 24.884 1.153 -2.322 +ATOM 3239 O HOH 1066 25.421 1.882 1.091 +ATOM 3240 H1 HOH 1066 25.310 1.245 0.385 +ATOM 3241 H2 HOH 1066 24.659 1.751 1.655 +ATOM 3242 O HOH 1067 25.421 1.882 4.193 +ATOM 3243 H1 HOH 1067 25.480 1.170 4.830 +ATOM 3244 H2 HOH 1067 24.502 2.146 4.213 +ATOM 3245 O HOH 1068 25.421 1.882 7.295 +ATOM 3246 H1 HOH 1068 25.606 2.758 6.956 +ATOM 3247 H2 HOH 1068 24.484 1.892 7.490 +ATOM 3248 O HOH 1069 25.421 4.984 -14.419 +ATOM 3249 H1 HOH 1069 25.859 4.412 -13.789 +ATOM 3250 H2 HOH 1069 24.604 4.532 -14.626 +ATOM 3251 O HOH 1070 25.421 4.984 -11.317 +ATOM 3252 H1 HOH 1070 25.013 4.175 -11.010 +ATOM 3253 H2 HOH 1070 25.991 5.254 -10.598 +ATOM 3254 O HOH 1071 25.421 4.984 -8.215 +ATOM 3255 H1 HOH 1071 26.176 4.672 -7.717 +ATOM 3256 H2 HOH 1071 25.182 4.246 -8.776 +ATOM 3257 O HOH 1072 25.421 4.984 -5.113 +ATOM 3258 H1 HOH 1072 25.914 4.441 -5.728 +ATOM 3259 H2 HOH 1072 25.551 4.563 -4.264 +ATOM 3260 O HOH 1073 25.421 4.984 -2.011 +ATOM 3261 H1 HOH 1073 26.193 4.471 -2.252 +ATOM 3262 H2 HOH 1073 25.071 5.296 -2.845 +ATOM 3263 O HOH 1074 25.421 4.984 1.091 +ATOM 3264 H1 HOH 1074 25.752 4.109 0.888 +ATOM 3265 H2 HOH 1074 26.103 5.377 1.636 +ATOM 3266 O HOH 1075 25.421 4.984 4.193 +ATOM 3267 H1 HOH 1075 26.130 4.423 3.878 +ATOM 3268 H2 HOH 1075 25.866 5.751 4.555 +ATOM 3269 O HOH 1076 25.421 4.984 7.295 +ATOM 3270 H1 HOH 1076 25.995 4.976 6.530 +ATOM 3271 H2 HOH 1076 25.990 5.247 8.019 +ATOM 3272 O HOH 1077 25.421 4.984 10.397 +ATOM 3273 H1 HOH 1077 26.055 5.536 9.939 +ATOM 3274 H2 HOH 1077 24.709 4.865 9.769 +ATOM 3275 O HOH 1078 25.421 8.086 -11.317 +ATOM 3276 H1 HOH 1078 25.115 8.760 -11.924 +ATOM 3277 H2 HOH 1078 25.693 8.570 -10.538 +ATOM 3278 O HOH 1079 25.421 8.086 -8.215 +ATOM 3279 H1 HOH 1079 24.775 7.727 -8.822 +ATOM 3280 H2 HOH 1079 26.068 7.388 -8.113 +ATOM 3281 O HOH 1080 25.421 8.086 -5.113 +ATOM 3282 H1 HOH 1080 24.502 8.194 -4.870 +ATOM 3283 H2 HOH 1080 25.742 8.979 -5.240 +ATOM 3284 O HOH 1081 25.421 8.086 -2.011 +ATOM 3285 H1 HOH 1081 26.133 7.451 -1.940 +ATOM 3286 H2 HOH 1081 25.552 8.499 -2.865 +ATOM 3287 O HOH 1082 25.421 8.086 1.091 +ATOM 3288 H1 HOH 1082 26.238 7.756 1.465 +ATOM 3289 H2 HOH 1082 25.694 8.789 0.502 +ATOM 3290 O HOH 1083 25.421 8.086 4.193 +ATOM 3291 H1 HOH 1083 24.646 7.589 3.933 +ATOM 3292 H2 HOH 1083 25.147 9.001 4.144 +ATOM 3293 O HOH 1084 25.421 8.086 7.295 +ATOM 3294 H1 HOH 1084 26.084 7.411 7.439 +ATOM 3295 H2 HOH 1084 24.685 7.820 7.846 +ATOM 3296 O HOH 1085 25.421 11.188 -11.317 +ATOM 3297 H1 HOH 1085 25.880 10.632 -11.946 +ATOM 3298 H2 HOH 1085 25.637 10.813 -10.463 +ATOM 3299 O HOH 1086 25.421 11.188 -8.215 +ATOM 3300 H1 HOH 1086 26.178 10.695 -8.531 +ATOM 3301 H2 HOH 1086 24.984 10.594 -7.606 +ATOM 3302 O HOH 1087 25.421 11.188 -5.113 +ATOM 3303 H1 HOH 1087 26.226 11.703 -5.058 +ATOM 3304 H2 HOH 1087 25.180 11.219 -6.039 +ATOM 3305 O HOH 1088 25.421 11.188 -2.011 +ATOM 3306 H1 HOH 1088 25.157 10.396 -2.478 +ATOM 3307 H2 HOH 1088 26.297 10.991 -1.680 +ATOM 3308 O HOH 1089 25.421 11.188 1.091 +ATOM 3309 H1 HOH 1089 26.050 11.567 1.705 +ATOM 3310 H2 HOH 1089 25.906 10.489 0.653 +ATOM 3311 O HOH 1090 25.421 11.188 4.193 +ATOM 3312 H1 HOH 1090 24.713 10.710 4.623 +ATOM 3313 H2 HOH 1090 25.620 11.910 4.789 +ATOM 3314 O HOH 1091 25.421 11.188 7.295 +ATOM 3315 H1 HOH 1091 25.778 10.300 7.272 +ATOM 3316 H2 HOH 1091 24.863 11.243 6.520 +ATOM 3317 O HOH 1092 25.421 14.290 -8.215 +ATOM 3318 H1 HOH 1092 25.796 14.837 -7.525 +ATOM 3319 H2 HOH 1092 24.662 13.875 -7.806 +ATOM 3320 O HOH 1093 25.421 14.290 -5.113 +ATOM 3321 H1 HOH 1093 24.674 14.454 -4.537 +ATOM 3322 H2 HOH 1093 25.430 13.340 -5.231 +ATOM 3323 O HOH 1094 25.421 14.290 -2.011 +ATOM 3324 H1 HOH 1094 26.273 14.723 -2.071 +ATOM 3325 H2 HOH 1094 25.194 14.079 -2.916 +ATOM 3326 O HOH 1095 25.421 14.290 1.091 +ATOM 3327 H1 HOH 1095 25.221 13.664 1.786 +ATOM 3328 H2 HOH 1095 24.710 14.183 0.460 +ATOM 3329 O HOH 1096 25.421 14.290 4.193 +ATOM 3330 H1 HOH 1096 25.188 14.581 5.075 +ATOM 3331 H2 HOH 1096 26.162 13.699 4.324 +ATOM 3332 O HOH 1097 25.421 17.392 -2.011 +ATOM 3333 H1 HOH 1097 25.964 17.957 -2.561 +ATOM 3334 H2 HOH 1097 26.046 16.828 -1.557 +ATOM 3335 O HOH 1098 28.523 -1.220 -5.113 +ATOM 3336 H1 HOH 1098 29.208 -1.241 -4.445 +ATOM 3337 H2 HOH 1098 28.173 -2.111 -5.125 +ATOM 3338 O HOH 1099 28.523 -1.220 -2.011 +ATOM 3339 H1 HOH 1099 28.430 -0.467 -1.427 +ATOM 3340 H2 HOH 1099 28.763 -1.944 -1.433 +ATOM 3341 O HOH 1100 28.523 -1.220 1.091 +ATOM 3342 H1 HOH 1100 28.373 -0.386 0.647 +ATOM 3343 H2 HOH 1100 28.501 -1.873 0.391 +ATOM 3344 O HOH 1101 28.523 1.882 -8.215 +ATOM 3345 H1 HOH 1101 27.893 1.224 -7.922 +ATOM 3346 H2 HOH 1101 28.670 1.678 -9.139 +ATOM 3347 O HOH 1102 28.523 1.882 -5.113 +ATOM 3348 H1 HOH 1102 29.265 2.159 -5.650 +ATOM 3349 H2 HOH 1102 28.201 2.691 -4.717 +ATOM 3350 O HOH 1103 28.523 1.882 -2.011 +ATOM 3351 H1 HOH 1103 27.899 1.161 -1.932 +ATOM 3352 H2 HOH 1103 28.261 2.340 -2.809 +ATOM 3353 O HOH 1104 28.523 1.882 1.091 +ATOM 3354 H1 HOH 1104 28.631 1.188 0.441 +ATOM 3355 H2 HOH 1104 29.400 2.251 1.195 +ATOM 3356 O HOH 1105 28.523 1.882 4.193 +ATOM 3357 H1 HOH 1105 28.142 2.455 3.528 +ATOM 3358 H2 HOH 1105 27.920 1.141 4.247 +ATOM 3359 O HOH 1106 28.523 4.984 -8.215 +ATOM 3360 H1 HOH 1106 28.189 4.243 -7.710 +ATOM 3361 H2 HOH 1106 29.434 4.756 -8.402 +ATOM 3362 O HOH 1107 28.523 4.984 -5.113 +ATOM 3363 H1 HOH 1107 27.954 4.509 -5.718 +ATOM 3364 H2 HOH 1107 29.395 4.921 -5.504 +ATOM 3365 O HOH 1108 28.523 4.984 -2.011 +ATOM 3366 H1 HOH 1108 28.756 5.229 -1.116 +ATOM 3367 H2 HOH 1108 29.120 5.491 -2.561 +ATOM 3368 O HOH 1109 28.523 4.984 1.091 +ATOM 3369 H1 HOH 1109 28.099 4.521 1.813 +ATOM 3370 H2 HOH 1109 28.340 4.447 0.320 +ATOM 3371 O HOH 1110 28.523 4.984 4.193 +ATOM 3372 H1 HOH 1110 28.737 5.356 5.049 +ATOM 3373 H2 HOH 1110 27.567 4.974 4.168 +ATOM 3374 O HOH 1111 28.523 8.086 -8.215 +ATOM 3375 H1 HOH 1111 28.711 7.495 -7.486 +ATOM 3376 H2 HOH 1111 27.840 7.641 -8.715 +ATOM 3377 O HOH 1112 28.523 8.086 -5.113 +ATOM 3378 H1 HOH 1112 28.841 8.732 -5.744 +ATOM 3379 H2 HOH 1112 28.020 7.465 -5.639 +ATOM 3380 O HOH 1113 28.523 8.086 -2.011 +ATOM 3381 H1 HOH 1113 27.937 8.837 -1.925 +ATOM 3382 H2 HOH 1113 29.149 8.347 -2.687 +ATOM 3383 O HOH 1114 28.523 8.086 1.091 +ATOM 3384 H1 HOH 1114 27.878 8.182 0.391 +ATOM 3385 H2 HOH 1114 28.748 8.984 1.335 +ATOM 3386 O HOH 1115 28.523 8.086 4.193 +ATOM 3387 H1 HOH 1115 29.191 8.396 4.805 +ATOM 3388 H2 HOH 1115 28.990 7.975 3.365 +ATOM 3389 O HOH 1116 28.523 11.188 -5.113 +ATOM 3390 H1 HOH 1116 27.826 11.833 -4.992 +ATOM 3391 H2 HOH 1116 29.317 11.711 -5.228 +ATOM 3392 O HOH 1117 28.523 11.188 -2.011 +ATOM 3393 H1 HOH 1117 29.317 11.192 -1.476 +ATOM 3394 H2 HOH 1117 28.835 11.028 -2.902 +ATOM 3395 O HOH 1118 28.523 11.188 1.091 +ATOM 3396 H1 HOH 1118 28.107 12.033 0.921 +ATOM 3397 H2 HOH 1118 29.115 11.059 0.350 diff --git a/tests/test1/nc12/lig_w.top b/tests/test1/nc12/lig_w.top new file mode 100644 index 0000000..8d4e734 --- /dev/null +++ b/tests/test1/nc12/lig_w.top @@ -0,0 +1,6399 @@ +Q topology file +TITLE lig_w +DATE 20190124 +VERSION 6.01 +LIB_FILES lig.lib;qoplsaa.lib +FORCEFIELD Q-OPLSAA +FF_TYPE 2 +PRM_FILE qoplsaa.prm +END of header + 3397 46 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) + 14.157 4.397 -0.972 12.973 3.895 -1.402 + 12.074 4.946 -1.543 12.746 6.108 -1.192 + 12.105 7.355 -1.227 10.756 7.400 -1.631 + 10.052 6.221 -1.995 10.729 4.976 -1.946 + 8.695 6.291 -2.397 8.016 7.299 -2.088 + 8.149 5.289 -3.141 6.874 5.218 -3.607 + 6.681 4.675 -4.889 5.389 4.539 -5.442 + 4.282 4.952 -4.668 4.442 5.486 -3.370 + 5.749 5.607 -2.852 3.319 5.883 -2.605 + 3.444 6.326 -1.440 5.210 3.999 -6.738 + 4.072 3.873 -7.244 14.042 5.744 -0.844 + 14.950 6.527 -0.489 12.725 2.689 -1.627 + 15.341 3.637 -0.718 15.683 3.612 0.718 + 16.878 4.182 1.197 17.169 4.142 2.522 + 16.348 3.567 3.435 15.143 2.982 3.016 + 14.817 3.008 1.650 12.602 8.209 -0.968 + 10.285 8.306 -1.659 10.256 4.105 -2.193 + 8.744 4.571 -3.405 7.497 4.379 -5.429 + 3.340 4.859 -5.056 5.887 5.978 -1.910 + 15.207 2.606 -1.054 16.159 4.068 -1.300 + 17.529 4.630 0.551 16.606 3.559 4.422 + 14.515 2.546 3.691 13.944 2.586 1.333 + 2.153 5.803 -3.060 6.186 3.623 -7.431 + -8.701 -1.220 -5.113 -7.921 -1.477 -4.621 + -8.875 -1.962 -5.692 -8.701 -1.220 -2.011 + -8.335 -1.836 -2.645 -8.343 -1.500 -1.169 + -8.701 -1.220 1.091 -8.866 -0.818 1.944 + -9.502 -1.059 0.592 -8.701 1.882 -8.215 + -8.761 2.505 -7.491 -7.944 1.338 -8.002 + -8.701 1.882 -5.113 -9.001 2.598 -5.674 + -8.343 1.235 -5.720 -8.701 1.882 -2.011 + -8.297 1.783 -1.149 -8.312 1.186 -2.540 + -8.701 1.882 1.091 -9.140 2.466 1.709 + -8.290 1.216 1.641 -8.701 1.882 4.193 + -8.326 1.514 3.394 -9.419 2.436 3.888 + -8.701 4.984 -8.215 -9.434 4.372 -8.288 + -9.030 5.798 -8.595 -8.701 4.984 -5.113 + -8.017 4.628 -5.679 -8.276 5.702 -4.645 + -8.701 4.984 -2.011 -8.862 5.851 -1.640 + -9.536 4.735 -2.408 -8.701 4.984 1.091 + -9.081 4.201 0.693 -8.183 5.381 0.391 + -8.701 4.984 4.193 -8.264 4.729 5.005 + -9.593 5.208 4.460 -8.701 8.086 -8.215 + -9.544 7.972 -8.655 -8.082 7.590 -8.750 + -8.701 8.086 -5.113 -9.056 8.553 -5.869 + -7.798 8.394 -5.042 -8.701 8.086 -2.011 + -8.106 8.343 -2.715 -8.594 8.765 -1.346 + -8.701 8.086 1.091 -8.313 7.556 0.395 + -9.641 8.073 0.907 -8.701 8.086 4.193 + -8.070 8.657 3.756 -8.398 7.199 4.000 + -8.701 11.188 -5.113 -7.987 11.816 -5.216 + -9.366 11.661 -4.612 -8.701 11.188 -2.011 + -8.853 10.967 -1.092 -9.578 11.254 -2.389 + -8.701 11.188 1.091 -8.024 10.557 1.333 + -9.320 10.685 0.562 -5.599 -7.424 -2.011 + -4.994 -6.732 -2.275 -5.934 -7.778 -2.835 + -5.599 -4.322 -8.215 -5.074 -4.723 -7.523 + -5.205 -4.637 -9.028 -5.599 -4.322 -5.113 + -6.116 -3.946 -4.400 -6.064 -4.062 -5.908 + -5.599 -4.322 -2.011 -5.032 -4.807 -1.412 + -4.998 -3.799 -2.540 -5.599 -4.322 1.091 + -5.397 -3.708 0.386 -6.270 -4.898 0.723 + -5.599 -4.322 4.193 -4.827 -4.358 4.757 + -6.065 -3.535 4.474 -5.599 -1.220 -11.317 + -6.199 -1.901 -11.014 -6.073 -0.401 -11.173 + -5.599 -1.220 -8.215 -5.765 -1.136 -7.276 + -5.314 -2.126 -8.329 -5.599 -1.220 -5.113 + -6.452 -0.889 -5.395 -5.806 -1.938 -4.515 + -5.599 -1.220 -2.011 -5.648 -0.408 -1.507 + -6.133 -1.053 -2.787 -5.599 -1.220 1.091 + -5.246 -1.931 1.626 -5.162 -1.317 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34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 + 3400 49 = No. of bonds, no. of solute bonds. i - j - icode: (5 per line) + 1 2 1 1 22 1 1 25 2 2 3 3 2 24 4 + 3 4 5 3 8 5 4 5 5 4 22 3 5 6 5 + 5 32 6 6 7 5 6 33 6 7 8 5 7 9 3 + 8 34 6 9 10 4 9 11 1 11 12 7 11 35 8 + 12 13 5 12 17 5 13 14 5 13 36 6 14 15 5 + 14 20 3 15 16 5 15 37 6 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3390 13 3389 3391 13 3390 3391 14 3392 3393 13 + 3392 3394 13 3393 3394 14 3395 3396 13 3395 3397 13 3396 3397 14 + 14 = No. of bond codes. Parameters: + 1 980.000 1.3350 + 2 674.000 1.4490 + 3 800.000 1.4900 + 4 1140.000 1.2290 + 5 938.000 1.4000 + 6 734.000 1.0800 + 7 720.000 1.4040 + 8 868.000 1.0100 + 9 1312.000 1.2500 + 10 634.000 1.5100 + 11 680.000 1.0900 + 12 966.000 1.3390 + 13 1106.000 0.9570 + 14 0.000 1.5183 + 1196 79 = No. of angles, no. of solute angles. i - j - k - icode: (3 per line) + 2 1 22 1 2 1 25 2 1 2 3 3 + 1 2 24 4 22 1 25 2 1 22 4 3 + 1 22 23 4 1 25 26 5 1 25 39 6 + 1 25 40 6 3 2 24 7 2 3 4 8 + 2 3 8 8 4 3 8 9 3 4 5 9 + 3 4 22 8 3 8 7 9 3 8 34 10 + 5 4 22 8 4 5 6 9 4 5 32 10 + 4 22 23 7 6 5 32 10 5 6 7 9 + 5 6 33 10 7 6 33 10 6 7 8 9 + 6 7 9 8 8 7 9 8 7 8 34 10 + 7 9 10 7 7 9 11 3 10 9 11 4 + 9 11 12 11 9 11 35 12 12 11 35 13 + 11 12 13 14 11 12 17 14 13 12 17 9 + 12 13 14 9 12 13 36 10 12 17 16 9 + 12 17 38 10 14 13 36 10 13 14 15 9 + 13 14 20 8 15 14 20 8 14 15 16 9 + 14 15 37 10 14 20 21 7 14 20 46 7 + 16 15 37 10 15 16 17 9 15 16 18 8 + 17 16 18 8 16 17 38 10 16 18 19 7 + 16 18 45 7 19 18 45 15 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3058 21 + 3060 3059 3061 21 3063 3062 3064 21 3066 3065 3067 21 + 3069 3068 3070 21 3072 3071 3073 21 3075 3074 3076 21 + 3078 3077 3079 21 3081 3080 3082 21 3084 3083 3085 21 + 3087 3086 3088 21 3090 3089 3091 21 3093 3092 3094 21 + 3096 3095 3097 21 3099 3098 3100 21 3102 3101 3103 21 + 3105 3104 3106 21 3108 3107 3109 21 3111 3110 3112 21 + 3114 3113 3115 21 3117 3116 3118 21 3120 3119 3121 21 + 3123 3122 3124 21 3126 3125 3127 21 3129 3128 3130 21 + 3132 3131 3133 21 3135 3134 3136 21 3138 3137 3139 21 + 3141 3140 3142 21 3144 3143 3145 21 3147 3146 3148 21 + 3150 3149 3151 21 3153 3152 3154 21 3156 3155 3157 21 + 3159 3158 3160 21 3162 3161 3163 21 3165 3164 3166 21 + 3168 3167 3169 21 3171 3170 3172 21 3174 3173 3175 21 + 3177 3176 3178 21 3180 3179 3181 21 3183 3182 3184 21 + 3186 3185 3187 21 3189 3188 3190 21 3192 3191 3193 21 + 3195 3194 3196 21 3198 3197 3199 21 3201 3200 3202 21 + 3204 3203 3205 21 3207 3206 3208 21 3210 3209 3211 21 + 3213 3212 3214 21 3216 3215 3217 21 3219 3218 3220 21 + 3222 3221 3223 21 3225 3224 3226 21 3228 3227 3229 21 + 3231 3230 3232 21 3234 3233 3235 21 3237 3236 3238 21 + 3240 3239 3241 21 3243 3242 3244 21 3246 3245 3247 21 + 3249 3248 3250 21 3252 3251 3253 21 3255 3254 3256 21 + 3258 3257 3259 21 3261 3260 3262 21 3264 3263 3265 21 + 3267 3266 3268 21 3270 3269 3271 21 3273 3272 3274 21 + 3276 3275 3277 21 3279 3278 3280 21 3282 3281 3283 21 + 3285 3284 3286 21 3288 3287 3289 21 3291 3290 3292 21 + 3294 3293 3295 21 3297 3296 3298 21 3300 3299 3301 21 + 3303 3302 3304 21 3306 3305 3307 21 3309 3308 3310 21 + 3312 3311 3313 21 3315 3314 3316 21 3318 3317 3319 21 + 3321 3320 3322 21 3324 3323 3325 21 3327 3326 3328 21 + 3330 3329 3331 21 3333 3332 3334 21 3336 3335 3337 21 + 3339 3338 3340 21 3342 3341 3343 21 3345 3344 3346 21 + 3348 3347 3349 21 3351 3350 3352 21 3354 3353 3355 21 + 3357 3356 3358 21 3360 3359 3361 21 3363 3362 3364 21 + 3366 3365 3367 21 3369 3368 3370 21 3372 3371 3373 21 + 3375 3374 3376 21 3378 3377 3379 21 3381 3380 3382 21 + 3384 3383 3385 21 3387 3386 3388 21 3390 3389 3391 21 + 3393 3392 3394 21 3396 3395 3397 21 + 21 = No. of angle codes. Parameters: + 1 140.000 121.374 0.000 0.00000 + 2 100.000 121.900 0.000 0.00000 + 3 150.000 113.921 0.000 0.00000 + 4 160.000 122.900 0.000 0.00000 + 5 150.000 111.964 0.000 0.00000 + 6 70.000 109.500 0.000 0.00000 + 7 160.000 120.400 0.000 0.00000 + 8 170.000 120.000 0.000 0.00000 + 9 126.000 120.000 0.000 0.00000 + 10 70.000 120.000 0.000 0.00000 + 11 130.000 121.965 0.000 0.00000 + 12 70.000 119.800 0.000 0.00000 + 13 90.000 118.236 0.000 0.00000 + 14 140.000 119.019 0.000 0.00000 + 15 160.000 126.000 0.000 0.00000 + 16 140.000 120.000 0.000 0.00000 + 17 66.000 107.800 0.000 0.00000 + 18 140.000 124.000 0.000 0.00000 + 19 70.000 116.000 0.000 0.00000 + 20 140.000 117.000 0.000 0.00000 + 21 200.000 104.520 0.000 0.00000 + 348 348 = No. of torsions, solute torsions. i - j - k - l - icode: (2 per line) + 22 1 2 3 1 22 1 2 3 2 + 22 1 2 3 3 22 1 2 24 1 + 22 1 2 24 4 22 1 2 24 3 + 25 1 2 3 5 25 1 2 3 6 + 25 1 2 3 3 25 1 2 24 1 + 25 1 2 24 7 25 1 2 24 3 + 2 1 22 4 1 2 1 22 4 2 + 2 1 22 4 3 2 1 22 23 1 + 2 1 22 23 4 2 1 22 23 3 + 25 1 22 4 5 25 1 22 4 6 + 25 1 22 4 3 25 1 22 23 1 + 25 1 22 23 7 25 1 22 23 3 + 2 1 25 26 8 2 1 25 26 9 + 2 1 25 26 10 2 1 25 39 1 + 2 1 25 39 11 2 1 25 39 3 + 2 1 25 40 1 2 1 25 40 11 + 2 1 25 40 3 22 1 25 26 8 + 22 1 25 26 9 22 1 25 26 10 + 22 1 25 39 1 22 1 25 39 11 + 22 1 25 39 3 22 1 25 40 1 + 22 1 25 40 11 22 1 25 40 3 + 1 2 3 4 12 1 2 3 4 13 + 1 2 3 4 14 1 2 3 8 12 + 1 2 3 8 13 1 2 3 8 14 + 24 2 3 4 1 24 2 3 4 15 + 24 2 3 4 3 24 2 3 8 1 + 24 2 3 8 15 24 2 3 8 3 + 2 3 4 5 1 2 3 4 5 16 + 2 3 4 5 3 2 3 4 22 1 + 2 3 4 22 16 2 3 4 22 3 + 8 3 4 5 1 8 3 4 5 16 + 8 3 4 5 3 8 3 4 22 1 + 8 3 4 22 16 8 3 4 22 3 + 2 3 8 7 1 2 3 8 7 16 + 2 3 8 7 3 2 3 8 34 1 + 2 3 8 34 16 2 3 8 34 3 + 4 3 8 7 1 4 3 8 7 16 + 4 3 8 7 3 4 3 8 34 1 + 4 3 8 34 16 4 3 8 34 3 + 3 4 5 6 1 3 4 5 6 16 + 3 4 5 6 3 3 4 5 32 1 + 3 4 5 32 16 3 4 5 32 3 + 22 4 5 6 1 22 4 5 6 16 + 22 4 5 6 3 22 4 5 32 1 + 22 4 5 32 16 22 4 5 32 3 + 3 4 22 1 12 3 4 22 1 13 + 3 4 22 1 14 3 4 22 23 1 + 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Parameters: + 1 0.000 -1.000 0.000 1 + 2 2.450 -2.000 180.000 1 + 3 0.000 3.000 0.000 1 + 4 2.223 -2.000 180.000 1 + 5 1.498 -1.000 0.000 1 + 6 1.540 -2.000 180.000 1 + 7 3.045 -2.000 180.000 1 + 8 -4.780 -1.000 0.000 1 + 9 1.513 -2.000 180.000 1 + 10 -0.241 3.000 0.000 1 + 11 0.000 -2.000 180.000 1 + 12 0.757 -1.000 0.000 1 + 13 0.346 -2.000 180.000 1 + 14 0.330 3.000 0.000 1 + 15 1.050 -2.000 180.000 1 + 16 3.625 -2.000 180.000 1 + 17 0.760 -1.000 0.000 1 + 18 4.116 -2.000 180.000 1 + 19 2.567 -2.000 180.000 1 + 20 0.040 -2.000 180.000 1 + 21 1.001 -1.000 0.000 1 + 22 0.851 -2.000 180.000 1 + 23 0.978 -2.000 180.000 1 + 24 -0.245 -1.000 0.000 1 + 25 0.483 -2.000 180.000 1 + 26 0.089 3.000 0.000 1 + 24 24 = No. of impropers, solute impr. i - j - k - l - icode: (2 per line) + 25 1 2 22 1 1 2 3 24 2 + 4 3 8 2 3 5 4 22 3 4 + 6 5 32 4 5 7 6 33 5 6 + 8 7 9 6 7 7 8 34 3 8 + 7 9 11 10 9 35 11 9 12 10 + 13 12 17 11 11 14 13 36 12 12 + 15 14 20 13 13 16 15 37 14 14 + 17 16 18 15 15 16 17 38 12 16 + 45 18 16 19 17 46 20 14 21 18 + 1 22 4 23 19 27 26 31 25 20 + 28 27 41 26 21 30 29 42 28 22 + 31 30 43 29 23 30 31 44 26 24 + 24 2 = No. of improper codes, type (1=harmonic,2=periodic). Parameters: + 1 1.000 180.000 + 2 10.500 180.000 + 3 4.000 180.000 + 4 4.000 180.000 + 5 1.100 180.000 + 6 1.100 180.000 + 7 4.000 180.000 + 8 1.100 180.000 + 9 10.500 180.000 + 10 1.000 180.000 + 11 4.000 180.000 + 12 1.100 180.000 + 13 4.000 180.000 + 14 1.100 180.000 + 15 4.000 180.000 + 16 1.100 180.000 + 17 10.500 180.000 + 18 10.500 180.000 + 19 10.500 180.000 + 20 4.000 180.000 + 21 1.100 180.000 + 22 1.100 180.000 + 23 1.100 180.000 + 24 1.100 180.000 + 3397 = No. of atomic charges +-0.3150 0.7455 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 0.6150 -0.5000 +-0.3850 0.0850 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 0.7150 -0.8000 0.7150 +-0.8000 0.7455 -0.5080 -0.5080 0.1130 -0.4550 0.4730 -0.6780 0.4730 -0.4470 + 0.2270 0.1150 0.1150 0.1150 0.3000 0.1150 0.1150 0.1150 0.0600 0.0600 + 0.0120 0.0120 0.1550 0.0650 -0.8000 -0.8000 -0.8340 0.4170 0.4170 -0.8340 + 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 + 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 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3 3017 + 3017 3018 3019 + 3 3020 + 3020 3021 3022 + 3 3023 + 3023 3024 3025 + 3 3026 + 3026 3027 3028 + 3 3029 + 3029 3030 3031 + 3 3032 + 3032 3033 3034 + 3 3035 + 3035 3036 3037 + 3 3038 + 3038 3039 3040 + 3 3041 + 3041 3042 3043 + 3 3044 + 3044 3045 3046 + 3 3047 + 3047 3048 3049 + 3 3050 + 3050 3051 3052 + 3 3053 + 3053 3054 3055 + 3 3056 + 3056 3057 3058 + 3 3059 + 3059 3060 3061 + 3 3062 + 3062 3063 3064 + 3 3065 + 3065 3066 3067 + 3 3068 + 3068 3069 3070 + 3 3071 + 3071 3072 3073 + 3 3074 + 3074 3075 3076 + 3 3077 + 3077 3078 3079 + 3 3080 + 3080 3081 3082 + 3 3083 + 3083 3084 3085 + 3 3086 + 3086 3087 3088 + 3 3089 + 3089 3090 3091 + 3 3092 + 3092 3093 3094 + 3 3095 + 3095 3096 3097 + 3 3098 + 3098 3099 3100 + 3 3101 + 3101 3102 3103 + 3 3104 + 3104 3105 3106 + 3 3107 + 3107 3108 3109 + 3 3110 + 3110 3111 3112 + 3 3113 + 3113 3114 3115 + 3 3116 + 3116 3117 3118 + 3 3119 + 3119 3120 3121 + 3 3122 + 3122 3123 3124 + 3 3125 + 3125 3126 3127 + 3 3128 + 3128 3129 3130 + 3 3131 + 3131 3132 3133 + 3 3134 + 3134 3135 3136 + 3 3137 + 3137 3138 3139 + 3 3140 + 3140 3141 3142 + 3 3143 + 3143 3144 3145 + 3 3146 + 3146 3147 3148 + 3 3149 + 3149 3150 3151 + 3 3152 + 3152 3153 3154 + 3 3155 + 3155 3156 3157 + 3 3158 + 3158 3159 3160 + 3 3161 + 3161 3162 3163 + 3 3164 + 3164 3165 3166 + 3 3167 + 3167 3168 3169 + 3 3170 + 3170 3171 3172 + 3 3173 + 3173 3174 3175 + 3 3176 + 3176 3177 3178 + 3 3179 + 3179 3180 3181 + 3 3182 + 3182 3183 3184 + 3 3185 + 3185 3186 3187 + 3 3188 + 3188 3189 3190 + 3 3191 + 3191 3192 3193 + 3 3194 + 3194 3195 3196 + 3 3197 + 3197 3198 3199 + 3 3200 + 3200 3201 3202 + 3 3203 + 3203 3204 3205 + 3 3206 + 3206 3207 3208 + 3 3209 + 3209 3210 3211 + 3 3212 + 3212 3213 3214 + 3 3215 + 3215 3216 3217 + 3 3218 + 3218 3219 3220 + 3 3221 + 3221 3222 3223 + 3 3224 + 3224 3225 3226 + 3 3227 + 3227 3228 3229 + 3 3230 + 3230 3231 3232 + 3 3233 + 3233 3234 3235 + 3 3236 + 3236 3237 3238 + 3 3239 + 3239 3240 3241 + 3 3242 + 3242 3243 3244 + 3 3245 + 3245 3246 3247 + 3 3248 + 3248 3249 3250 + 3 3251 + 3251 3252 3253 + 3 3254 + 3254 3255 3256 + 3 3257 + 3257 3258 3259 + 3 3260 + 3260 3261 3262 + 3 3263 + 3263 3264 3265 + 3 3266 + 3266 3267 3268 + 3 3269 + 3269 3270 3271 + 3 3272 + 3272 3273 3274 + 3 3275 + 3275 3276 3277 + 3 3278 + 3278 3279 3280 + 3 3281 + 3281 3282 3283 + 3 3284 + 3284 3285 3286 + 3 3287 + 3287 3288 3289 + 3 3290 + 3290 3291 3292 + 3 3293 + 3293 3294 3295 + 3 3296 + 3296 3297 3298 + 3 3299 + 3299 3300 3301 + 3 3302 + 3302 3303 3304 + 3 3305 + 3305 3306 3307 + 3 3308 + 3308 3309 3310 + 3 3311 + 3311 3312 3313 + 3 3314 + 3314 3315 3316 + 3 3317 + 3317 3318 3319 + 3 3320 + 3320 3321 3322 + 3 3323 + 3323 3324 3325 + 3 3326 + 3326 3327 3328 + 3 3329 + 3329 3330 3331 + 3 3332 + 3332 3333 3334 + 3 3335 + 3335 3336 3337 + 3 3338 + 3338 3339 3340 + 3 3341 + 3341 3342 3343 + 3 3344 + 3344 3345 3346 + 3 3347 + 3347 3348 3349 + 3 3350 + 3350 3351 3352 + 3 3353 + 3353 3354 3355 + 3 3356 + 3356 3357 3358 + 3 3359 + 3359 3360 3361 + 3 3362 + 3362 3363 3364 + 3 3365 + 3365 3366 3367 + 3 3368 + 3368 3369 3370 + 3 3371 + 3371 3372 3373 + 3 3374 + 3374 3375 3376 + 3 3377 + 3377 3378 3379 + 3 3380 + 3380 3381 3382 + 3 3383 + 3383 3384 3385 + 3 3386 + 3386 3387 3388 + 3 3389 + 3389 3390 3391 + 3 3392 + 3392 3393 3394 + 3 3395 + 3395 3396 3397 + 93 = No. of atom types + 1 = vdW combination rule (1 = Geom. / 2 = Arit.) + 0.50000 332.0000 = Electrostatic 1-4 scaling factor and Coulomb constant +Masses: + 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 + 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 + 12.010 12.010 12.010 12.010 14.010 14.010 14.010 14.010 14.010 16.000 + 16.000 16.000 16.000 16.000 16.000 16.000 16.000 16.000 32.060 32.060 + 14.010 14.010 14.010 40.080 30.970 53.370 24.310 14.010 12.010 12.010 + 12.010 12.010 12.010 12.010 12.010 12.010 16.000 14.010 12.010 12.010 + 12.010 12.010 12.010 12.010 12.010 16.000 12.010 16.000 12.010 16.000 + 16.000 12.010 12.010 12.010 14.010 12.010 12.010 12.010 1.010 1.010 + 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 + 1.010 16.000 16.000 +sqrt (Aii) normal: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 37.00 971.75 + 1802.24 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 1802.24 + 616.44 971.75 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 + 1802.24 616.44 1802.24 616.44 1802.24 616.44 616.44 944.52 + 1059.13 1059.13 971.75 1059.13 1059.13 1059.13 69.58 69.58 + 69.58 0.01 69.58 69.58 69.58 84.57 84.57 69.58 + 69.58 69.58 69.58 616.44 616.44 +sqrt (Bii) normal: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 8.32 28.31 + 34.18 23.67 23.67 23.67 23.67 23.67 23.67 34.18 + 23.77 28.31 23.67 23.67 23.67 23.67 23.67 23.67 + 34.18 23.77 34.18 23.77 34.18 23.77 23.77 22.03 + 23.67 23.67 28.31 23.67 23.67 23.67 4.91 4.91 + 4.91 0.04 4.91 4.91 4.91 5.41 5.41 4.91 + 4.91 4.91 4.91 23.77 23.77 +sqrt (Aii) polar: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 0.00 971.75 + 1802.24 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 1802.24 + 616.44 971.75 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 + 1802.24 616.44 1802.24 616.44 1802.24 616.44 616.44 944.52 + 1059.13 1059.13 971.75 1059.13 1059.13 1059.13 69.58 69.58 + 69.58 0.01 69.58 69.58 69.58 84.57 84.57 69.58 + 69.58 69.58 69.58 616.44 616.44 +sqrt (Bii) polar: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 8.32 28.31 + 34.18 23.67 23.67 23.67 23.67 23.67 23.67 34.18 + 23.77 28.31 23.67 23.67 23.67 23.67 23.67 23.67 + 34.18 23.77 34.18 23.77 34.18 23.77 23.77 22.03 + 23.67 23.67 28.31 23.67 23.67 23.67 4.91 4.91 + 4.91 0.04 4.91 4.91 4.91 5.41 5.41 4.91 + 4.91 4.91 4.91 23.77 23.77 +sqrt (Aii) 1-4: + 0.00 0.00 49.20 59.80 59.80 59.80 0.00 0.00 + 0.00 0.00 1274.38 1274.38 1274.38 748.92 780.35 748.92 + 748.92 748.92 748.92 667.88 667.88 748.92 748.92 748.92 + 687.13 687.13 687.13 687.13 687.13 435.89 435.89 537.86 + 488.17 539.45 435.89 435.89 435.89 425.08 1415.32 1415.32 + 687.13 687.13 753.05 186.75 1730.85 2488.13 26.16 687.13 + 1274.38 748.92 748.92 748.92 748.92 748.92 748.92 1274.38 + 435.89 687.13 748.92 748.92 748.92 748.92 748.92 748.92 + 1274.38 435.89 1274.38 435.89 1274.38 435.89 435.89 667.88 + 748.92 748.92 687.13 748.92 748.92 748.92 49.20 49.20 + 49.20 0.00 49.20 49.20 49.20 59.80 59.80 49.20 + 49.20 49.20 49.20 435.89 435.89 +sqrt (Bii) 1-4: + 0.00 0.00 3.47 3.83 3.83 3.83 0.00 0.00 + 0.00 0.00 24.17 24.17 24.17 16.74 17.44 16.74 + 16.74 16.74 16.74 15.58 15.58 16.74 16.74 16.74 + 20.02 20.02 20.02 20.02 20.02 16.81 16.81 17.71 + 16.87 17.25 16.81 16.81 16.81 15.74 31.64 31.64 + 20.02 20.02 20.96 13.31 33.09 41.95 5.88 20.02 + 24.17 16.74 16.74 16.74 16.74 16.74 16.74 24.17 + 16.81 20.02 16.74 16.74 16.74 16.74 16.74 16.74 + 24.17 16.81 24.17 16.81 24.17 16.81 16.81 15.58 + 16.74 16.74 20.02 16.74 16.74 16.74 3.47 3.47 + 3.47 0.03 3.47 3.47 3.47 3.83 3.83 3.47 + 3.47 3.47 3.47 16.81 16.81 + 0 = No. of type-2 vdW interactions. pairs: + 92 = No. of 1-4 neighbours. nborlist (range=max_nbr_range): +01110010000000000000000000110100000000000000110010001001000000000000110100000100 +00000000000000110000001100000000000001000000000011000000000010000000000000100000 +00000000000000101100000000001010000000010001000100000000000000011010000000000000 +00000000010010100000000000000000001001001010000000000000000000100001000000000000 +01011001100000000000000000000000010100000000000000101000001000000000000000000000 +01000000000000000111000000000000000000000001100000000000000000000000000000000000 +00000000001100000000000000000000000000000000001010000010000001100000000100000000 +00000000000000010000000000000000000000000010100000000001001000000001000000000000 +01000000000010000000011010100000000001000000000001000000000000000000000100100000 +00000000000000000000000000000000000001111000000000000001000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000100000000000000 +00000000001000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000 + 15 = No. of long 1-4 nbrs (>max_nbr_range). pairlist: + 2 39 + 2 40 + 2 34 + 4 34 + 3 32 + 4 33 + 6 34 + 7 35 + 11 38 + 13 46 + 15 46 + 15 45 + 17 45 + 1 27 + 1 31 + 4578 = No. of exclusions. exclusion list (range=max_nbr_range): +11100000000000000000111111100010000000000000101100110110000000000000101000011010 +00000000000011000000110000000000000010000000011100000000000000000000001111000000 +00000000000000010000000000000000000000001110000000000000000000000100000000000000 +00000000001100010000000000000000010110110000000000000000011011010010000000000000 +00100110001100000000000000110011101000000000000000010001110000000000000000011000 +10000000000000000000100001000000000000000000000000000000000000000000000000010000 +00000000000000000000000000000000000000000000110100000000000000000000000000000000 +00000000000000000000000000000000000000001100010000000110000000000110110000000111 +00100000001101000000000100000000000110000000000110000000000011000000000011000000 +00000100000000001110000000000000000000000110000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000001000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000 + 18 = No. of long exclusions (>max_nbr_range). pairlist: + 5 32 + 6 33 + 8 34 + 18 45 + 20 46 + 1 39 + 1 40 + 3 34 + 4 32 + 6 32 + 5 33 + 7 33 + 7 34 + 9 35 + 12 38 + 14 46 + 16 45 + 19 45 + 1118 1 = No. of residues, No of solute residues. start atoms: + 1 47 50 53 56 59 62 65 68 71 74 77 80 + 83 86 89 92 95 98 101 104 107 110 113 116 119 + 122 125 128 131 134 137 140 143 146 149 152 155 158 + 161 164 167 170 173 176 179 182 185 188 191 194 197 + 200 203 206 209 212 215 218 221 224 227 230 233 236 + 239 242 245 248 251 254 257 260 263 266 269 272 275 + 278 281 284 287 290 293 296 299 302 305 308 311 314 + 317 320 323 326 329 332 335 338 341 344 347 350 353 + 356 359 362 365 368 371 374 377 380 383 386 389 392 + 395 398 401 404 407 410 413 416 419 422 425 428 431 + 434 437 440 443 446 449 452 455 458 461 464 467 470 + 473 476 479 482 485 488 491 494 497 500 503 506 509 + 512 515 518 521 524 527 530 533 536 539 542 545 548 + 551 554 557 560 563 566 569 572 575 578 581 584 587 + 590 593 596 599 602 605 608 611 614 617 620 623 626 + 629 632 635 638 641 644 647 650 653 656 659 662 665 + 668 671 674 677 680 683 686 689 692 695 698 701 704 + 707 710 713 716 719 722 725 728 731 734 737 740 743 + 746 749 752 755 758 761 764 767 770 773 776 779 782 + 785 788 791 794 797 800 803 806 809 812 815 818 821 + 824 827 830 833 836 839 842 845 848 851 854 857 860 + 863 866 869 872 875 878 881 884 887 890 893 896 899 + 902 905 908 911 914 917 920 923 926 929 932 935 938 + 941 944 947 950 953 956 959 962 965 968 971 974 977 + 980 983 986 989 992 995 998 1001 1004 1007 1010 1013 1016 + 1019 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 1055 + 1058 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 + 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 1133 + 1136 1139 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 + 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 1211 + 1214 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 + 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 + 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 + 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 1367 + 1370 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 1403 1406 + 1409 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 1445 + 1448 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 + 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 1523 + 1526 1529 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 + 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 1601 + 1604 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 + 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 + 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 + 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 1757 + 1760 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 1793 1796 + 1799 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 1835 + 1838 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 + 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 1913 + 1916 1919 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 + 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 1991 + 1994 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 + 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 + 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 + 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 2147 + 2150 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 2183 2186 + 2189 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 + 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 + 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 2303 + 2306 2309 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 + 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 2381 + 2384 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 + 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 + 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 + 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 2537 + 2540 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 2573 2576 + 2579 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 + 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 + 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 2693 + 2696 2699 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 + 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 2771 + 2774 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 + 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 + 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 + 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 2927 + 2930 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 2963 2966 + 2969 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 + 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 + 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 3083 + 3086 3089 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 + 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 3161 + 3164 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 + 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 + 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 + 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 3317 + 3320 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 3353 3356 + 3359 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 +Sequence: +LIG HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH + 1118 = No. of separate molecules. start atoms: + 1 47 50 53 56 59 62 65 68 71 74 77 80 + 83 86 89 92 95 98 101 104 107 110 113 116 119 + 122 125 128 131 134 137 140 143 146 149 152 155 158 + 161 164 167 170 173 176 179 182 185 188 191 194 197 + 200 203 206 209 212 215 218 221 224 227 230 233 236 + 239 242 245 248 251 254 257 260 263 266 269 272 275 + 278 281 284 287 290 293 296 299 302 305 308 311 314 + 317 320 323 326 329 332 335 338 341 344 347 350 353 + 356 359 362 365 368 371 374 377 380 383 386 389 392 + 395 398 401 404 407 410 413 416 419 422 425 428 431 + 434 437 440 443 446 449 452 455 458 461 464 467 470 + 473 476 479 482 485 488 491 494 497 500 503 506 509 + 512 515 518 521 524 527 530 533 536 539 542 545 548 + 551 554 557 560 563 566 569 572 575 578 581 584 587 + 590 593 596 599 602 605 608 611 614 617 620 623 626 + 629 632 635 638 641 644 647 650 653 656 659 662 665 + 668 671 674 677 680 683 686 689 692 695 698 701 704 + 707 710 713 716 719 722 725 728 731 734 737 740 743 + 746 749 752 755 758 761 764 767 770 773 776 779 782 + 785 788 791 794 797 800 803 806 809 812 815 818 821 + 824 827 830 833 836 839 842 845 848 851 854 857 860 + 863 866 869 872 875 878 881 884 887 890 893 896 899 + 902 905 908 911 914 917 920 923 926 929 932 935 938 + 941 944 947 950 953 956 959 962 965 968 971 974 977 + 980 983 986 989 992 995 998 1001 1004 1007 1010 1013 1016 + 1019 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 1055 + 1058 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 + 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 1133 + 1136 1139 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 + 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 1211 + 1214 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 + 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 + 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 + 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 1367 + 1370 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 1403 1406 + 1409 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 1445 + 1448 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 + 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 1523 + 1526 1529 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 + 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 1601 + 1604 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 + 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 + 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 + 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 1757 + 1760 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 1793 1796 + 1799 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 1835 + 1838 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 + 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 1913 + 1916 1919 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 + 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 1991 + 1994 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 + 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 + 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 + 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 2147 + 2150 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 2183 2186 + 2189 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 + 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 + 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 2303 + 2306 2309 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 + 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 2381 + 2384 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 + 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 + 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 + 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 2537 + 2540 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 2573 2576 + 2579 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 + 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 + 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 2693 + 2696 2699 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 + 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 2771 + 2774 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 + 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 + 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 + 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 2927 + 2930 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 2963 2966 + 2969 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 + 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 + 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 3083 + 3086 3089 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 + 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 3161 + 3164 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 + 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 + 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 + 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 3317 + 3320 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 3353 3356 + 3359 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 + 93 = No. of atom types: +H H2 HA HC HC1 HC2 HO HW +HS H3 C C2 C21 CA CAr CB +CN CR Cstar CT CP1 CV CW CX +N NA NB N2 N3 O OA OH +OTY OW O2 O1 OS ODE S SH +NY NZ NT CAL P Zn MG2+ TN1 +TC2 TC3 TC4 TC5 TC6 TC7 TC8 TC9 +TO10 TN11 TC12 TC13 TC14 TC15 TC16 TC17 +TC18 TO19 TC20 TO21 TC22 TO23 TO24 TC25 +TC26 TC27 TN28 TC29 TC30 TC31 TH32 TH33 +TH34 TH35 TH36 TH37 TH38 TH39 TH40 TH41 +TH42 TH43 TH44 TO45 TO46 + 93 = No. of SYBYL atom types: + + + + + + + + + 0 = solvent type (0=SPC,1=3-atom,2=general) + 20.000 20.080 = Exclusion, solvent radii + 9.911 4.984 -2.011 = Solute center + 9.911 4.984 -2.011 = Solvent center + 0 0 = No. of excluded atoms (incl. water), no. of excluded waters +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF diff --git a/tests/test1/nc12/run_test_mpi.sh b/tests/test1/nc12/run_test_mpi.sh new file mode 100755 index 0000000..b012fe6 --- /dev/null +++ b/tests/test1/nc12/run_test_mpi.sh @@ -0,0 +1,70 @@ +#!/bin/bash +################################################################# +# NOTE: +# Uncomment or modify the next two lines depending on your system +# openmpi or impi version, and the path to your Q binaries. +################################################################# +#module load rocks-openmpi +#module load gcc/6.2.0 +#module load mpi/openmpi-x86_64 +#module load buildenv-gcc/2018a-eb +#module load buildenv-intel/2018b-eb +module load gompi/2018b + +export bindir="../../../bin" + + +if [ "x$bindir" == "x" ] +then + echo "Please set the bindir variable to point to the Q directory." + exit 1 +elif [ ! -x $bindir/qdynp ] +then + echo "Can't locate qdynp in the bindir, or you don't have executable permission" + exit 1 +else + echo "Detected qdynp in ${bindir}" +fi + +# How many cores on this machine? +# grep "cpu cores" /proc/cpuinfo +# cpu cores: 4 +# The cores need then to be added to get the total number of cores available per node. +# For now bc is doing the sum, but BEWARE, maybe bc is not installed on all nodes. +#CORES=`grep processor /proc/cpuinfo | wc -l` +# CORES=`grep "cpu cores" /proc/cpuinfo | awk '{print $4}' | paste -sd+ | bc` +CORES=12 +echo "Running simulation on $CORES cores." + +rm -f eq{1..5}.log dc{1..5}.log >& /dev/null + +# Useful vars +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +for step in {1..5} +do + echo -n "Running equilibration step ${step} of 5 " + if time mpprun -np $CORES $bindir/qdynp eq${step}.inp > eq${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (eq${step}.log) for more info." + exit 1 + fi +done + + +for step in {1..5} +do + echo -n "Running production run step ${step} of 5 " + if time mpprun -np $CORES $bindir/qdynp dc${step}.inp > dc${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (dc${step}.logl) for more info." + exit 1 + fi +done + + diff --git a/tests/test1/nc12/run_test_nompi.sh b/tests/test1/nc12/run_test_nompi.sh new file mode 100755 index 0000000..ce40f7b --- /dev/null +++ b/tests/test1/nc12/run_test_nompi.sh @@ -0,0 +1,48 @@ +#!/bin/bash + +qbinary=/Users/esguerra/software/qsource/development/esguerra/bin + +if [ "x$qbinary" == "x" ] +then + echo "Please set the qbinary variable to point to the Q folder" + exit 1 +elif [ ! -x $qbinary ] +then + echo "Can't locate qdyn in the $qbinary variable, or you don't have + execute permisson." + exit 1 +else + echo "Detected qdyn in ${QDIR}" +fi + +rm eq{1..5}.log dc{1..5}.log >& /dev/null + +# Useful vars +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +for step in {1..5} +do + echo -n "Running equilibration step ${step} of 5 " + if $qbinary eq${step}.inp > eq${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (eq${step}.log) for more info." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Running production run step ${step} of 5 " + if $qbinary dc${step}.inp > dc${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (dc${step}.log) for more info." + exit 1 + fi +done + + diff --git a/tests/test1/nc12/test2slurm.sh b/tests/test1/nc12/test2slurm.sh new file mode 100755 index 0000000..c30924a --- /dev/null +++ b/tests/test1/nc12/test2slurm.sh @@ -0,0 +1,5 @@ +#!/bin/bash +# Remember to change here the number of nodes to what is available in the queue +# you're calling. Perhaps you'll also need to issue the --exclusive option. +sbatch -A snic2018-2-3 -n 12 --exclusive -t 01:00:00 -J testqdynp run_test_mpi.sh + diff --git a/tests/test1/nc16/README.md b/tests/test1/nc16/README.md new file mode 100644 index 0000000..4c7e9e4 --- /dev/null +++ b/tests/test1/nc16/README.md @@ -0,0 +1,102 @@ +Ligand in a water sphere test. +================================================================================ + +This test follows an initial equilibration/heating protocol performed +in 5 steps and then a dynamics run split into 5 identical steps. A total of +200ps are simulated after equilibration. + +The system is a simple ligand in a water sphere and the +force-field used is the OPLSAA force field from Jorgensen's lab. + +To run this test the scripts `run_test_mpi.sh` and `run_test_nompi.sh` are +provided, as well as a script to submit the process to a cluster where the +slurm resource manager is available (`test2slurm.sh`). The scripts need to be +modified in the first lines in order to specify the location of the qdyn +executable in you system and also the version of MPI you will use to run the +simulation in parallel (qdynp) if such is the case. + + +Equilibration (Heating) +-------------------------------------------------------------------------------- + +### Step1 + - 100 steps / 0.1 fs ea. = 0.01ps + - temp = 1 + - bath coupling 1 + - hydrogen shake off + - Local Reaction Field as Taylor expansion = off + + +### Step2 + - 1000 steps / 2.0 fs ea. = 2ps + - temp = 50 + - bath coupling 10 + - hydrogen shake on + - Local Reaction Field as Taylor expansion = on + + +### Step3 + - 1000 steps / 2.0 fs ea. = 2ps + - temp = 150 + - bath coupling 10 + - hydrogen shake on + - Local Reaction Field as Taylor expansion = on + + +### Step4 + - 5000 steps / 2.0 fs ea. = 10ps + - temp = 300 + - bath coupling 10 + - hydrogen shake on + - Local Reaction Field as Taylor expansion = on + + +### Step5 + - 25000 steps / 2.0 fs ea. = 50ps + - temp = 300 + - bath coupling 100 + - hydrogen shake on + - Local Reaction Field as Taylor expansion = on + + + +Short Production Run +-------------------------------------------------------------------------------- + +### Step1 through Step5 (identical steps total 200ps) + - 20000 steps / 2.0 fs ea. = 40ps + - temp = 300 + - bath coupling 100 + - hydrogen shake on + - Local Reaction Field as Taylor expansion = on + + +Benchmarks +-------------------------------------------------------------------------------- + + +| Machine | Compiler | Comp. time (min) | Sim. time (ns) | Num Proc. | Date | +|:-------------|:-----------:|:----------------:|:--------------:|:---------:|:----------:| +| csb | no-impi | xx.xx | 0.20 | 16 | 2017-12-13 | +| kebnekeise | ifort 18.0.1| 6.38 | 0.20 | 20 | 2017-12-13 | +| hebbe | ifort | xx.xx | 0.20 | 20 | 2017-12-13 | +| csb | gcc 6.2.0 | 10.38 | 0.20 | 16 | 2017-12-13 | +| kebnekeise | gcc 6.4.0 | 7.33 | 0.20 | 20 | 2017-12-12 | +| hebbe | gcc 6.3.0 | 10.47 | 0.20 | 20 | 2017-12-13 | + + + +TODO +-------------------------------------------------------------------------------- + +The following to-do list highlights what needs to be done for +expanding the benchmark + +- [ ] Write a script that will send runs of 1, 2, 3, 4, 5ns runs to + different cluster nodes at the same time. +- [ ] Write number of processors gradient script. +- [x] Write a markdown document describing the test. +- [ ] Write a general R script for plotting and making statistics with + the benchmarks. + + diff --git a/tests/test1/nc16/benchmark.sh b/tests/test1/nc16/benchmark.sh new file mode 100755 index 0000000..cb1a580 --- /dev/null +++ b/tests/test1/nc16/benchmark.sh @@ -0,0 +1,22 @@ +#!/bin/bash +#set -x +#trap read debug + +#export rcran=/home/apps/R +#export PATH=$rcran/bin:$PATH + +module load R/3.5.1-nsc1-gcc-2018a +#module load buildenv-intel/2018b-eb +#module load r/3.4.1 + +echo "The following is the Q heating time in minutes: " + grep "Total time of main loop:" eq*.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)" + +echo "The following is the Q equilibration time in hours: " + grep "Total time of main loop:" dc*.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)/60" + +echo "The following is the Q heat+equilibration time in hours: " + grep "Total time of main loop:" *.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)/60" diff --git a/tests/test1/nc16/dc1.inp b/tests/test1/nc16/dc1.inp new file mode 100644 index 0000000..d1bed76 --- /dev/null +++ b/tests/test1/nc16/dc1.inp @@ -0,0 +1,38 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq5.re +final dc1.re +trajectory dc1.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc16/dc2.inp b/tests/test1/nc16/dc2.inp new file mode 100644 index 0000000..27c7447 --- /dev/null +++ b/tests/test1/nc16/dc2.inp @@ -0,0 +1,39 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc1.re +final dc2.re +trajectory dc2.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc16/dc3.inp b/tests/test1/nc16/dc3.inp new file mode 100644 index 0000000..998c513 --- /dev/null +++ b/tests/test1/nc16/dc3.inp @@ -0,0 +1,38 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc2.re +final dc3.re +trajectory dc3.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc16/dc4.inp b/tests/test1/nc16/dc4.inp new file mode 100644 index 0000000..eb265c6 --- /dev/null +++ b/tests/test1/nc16/dc4.inp @@ -0,0 +1,39 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc3.re +final dc4.re +trajectory dc4.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc16/dc5.inp b/tests/test1/nc16/dc5.inp new file mode 100644 index 0000000..8734711 --- /dev/null +++ b/tests/test1/nc16/dc5.inp @@ -0,0 +1,39 @@ +[MD] +steps 100000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 1000 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc4.re +final dc5.re +trajectory dc5.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc16/eq1.inp b/tests/test1/nc16/eq1.inp new file mode 100644 index 0000000..7579ace --- /dev/null +++ b/tests/test1/nc16/eq1.inp @@ -0,0 +1,37 @@ +[MD] +steps 100 +stepsize 0.1 +initial_temperature 0.1 +temperature 0.1 +random_seed 1 +bath_coupling 1 +shake_solvent on +shake_solute off +shake_hydrogens off +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 1 + +[files] +topology lig_w.top +fep lig_w.fep +final eq1.re +trajectory eq1.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc16/eq2.inp b/tests/test1/nc16/eq2.inp new file mode 100644 index 0000000..e695187 --- /dev/null +++ b/tests/test1/nc16/eq2.inp @@ -0,0 +1,39 @@ +[MD] +steps 1000 +stepsize 2.0 +temperature 50.0 +bath_coupling 10 +random_seed 1 +initial_temperature 0.1 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq1.re +final eq2.re +trajectory eq2.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc16/eq3.inp b/tests/test1/nc16/eq3.inp new file mode 100644 index 0000000..f84448c --- /dev/null +++ b/tests/test1/nc16/eq3.inp @@ -0,0 +1,39 @@ +[MD] +steps 1000 +stepsize 2.0 +temperature 150.0 +bath_coupling 10 +random_seed 1 +initial_temperature 50.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq2.re +final eq3.re +trajectory eq3.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc16/eq4.inp b/tests/test1/nc16/eq4.inp new file mode 100644 index 0000000..3874b96 --- /dev/null +++ b/tests/test1/nc16/eq4.inp @@ -0,0 +1,39 @@ +[MD] +steps 5000 +stepsize 2.0 +temperature 300.0 +bath_coupling 10 +random_seed 1 +initial_temperature 150.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq3.re +final eq4.re +trajectory eq4.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc16/eq5.inp b/tests/test1/nc16/eq5.inp new file mode 100644 index 0000000..e2d6da2 --- /dev/null +++ b/tests/test1/nc16/eq5.inp @@ -0,0 +1,38 @@ +[MD] +steps 25000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 250 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq4.re +final eq5.re +trajectory eq5.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc16/eval_test.sh b/tests/test1/nc16/eval_test.sh new file mode 100755 index 0000000..e4a3924 --- /dev/null +++ b/tests/test1/nc16/eval_test.sh @@ -0,0 +1,187 @@ +#!/bin/bash + +# Define OK and FAILED: +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +############################################################################### +# Checking that the runs have finished without error. # +############################################################################### + +for step in {1..5} +do + echo -n "Checking for equilibration step $step " + + if [ -e eq${step}.log ] + then echo -e "$OK" + else + echo -e "$FAILED" + echo "eq${step}.log not present, run terminated? Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking for production step $step " + + if [ -e dc${step}.log ] + then echo -e "$OK" + else + echo -e "$FAILED" + echo "dc${step}.log not present, run terminated? Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking normal termination in equilibration step $step " + + if grep 'terminated normally' eq${step}.log >& /dev/null + then echo -e "$OK" + else + echo -e "$FAILED" + echo "eq${step}.log did not terminate normally. Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking normal termination in production step $step " + + if grep 'terminated normally' dc${step}.log >& /dev/null + then echo -e "$OK" + else + echo -e "$FAILED" + echo "dc${step}.log did not terminate normally. Aborting test..." + exit 1 + fi +done + +echo -n "Checking initial energy consistency " + +#INIT_QSURR=`sed -n '/Q-atom energies at step 0/,/==/ { /Q-surr./p }' eq1.log` +INIT_QSURR=`sed -n '/Q-atom energies at step 0/,/==/ p' eq1.log | grep "Q-surr"` +INIT_QSURR_BM="Q-surr. 1 1.0000 3.12 139.43" + +if [ "$INIT_QSURR" == "$INIT_QSURR_BM" ] +then echo -e "$OK" +else + echo -e "$FAILED" + echo "Initial Q-surr energy is: $INIT_QSURR" + echo "Should be: $INIT_QSURR_BM" +fi + +############################################################################### +# Testing restart consistency. Checking that the final total potential energy # +# in the preceeding run equals the potential energy in step 0 of the # +# subsequent run. # +# (Need not always be true, but in this case it is.) # +############################################################################### + +sed -n '/Energy summary at step 0/,/==/ p' dc{2..5}.log \ + | grep "SUM" > step0.tmp +sed -n '/FINAL Energy summary/,/==/ p' dc{1..4}.log \ + | grep "SUM" > final.tmp + +step=1 +paste -d' ' final.tmp step0.tmp | tr -s [:blank:] | \ +while read row +do + # Row example: + # --- + # SUM -8317.97 -10355.22 2037.26 SUM -8313.92 -10355.22 2041.30 + # SUM -8284.87 -10338.52 2053.65 SUM -8269.74 -10338.52 2068.78 + # --- ^^^^^^^^^ ^^^^^^^^^ + set $row + previous_pot=$3 + next_pot=$7 + + echo -n "Checking restart energy consistency, production step $step " + + if [ "$previous_pot" == "$next_pot" ] + then echo -e "$OK" + else echo -e "$FAIL" + fi + + (( step++ )) +done + +rm {final,step0}.tmp + +############################################################################### +# Checking ligand-surrounding energies. Produces a plot for gnuplot. There is # +# an upper and lower bound from the benchmark runs of what the energies are # +# expected to be. The further the simulation runs, the more random these # +# energies become. The compilation should reproduce the energies in the # +# first few steps and then fall somewhere in the ball park of the benchmark # +# bounds. (Benchmark bounds were generated from a 'trusted' version of # +# Q by taking the average +/- std dev from ten runs with different random # +# seeds. Hence this is a statistical figure of replicate reproducibility) # +############################################################################### + +echo -n "Checking that benchmark energies are present " + +if [ -e qsurr_benchmark.en ] +then echo -e "$OK" +else + echo -e "$FAILED" + echo "Could not locate benchmark energies. Skipping..." + exit 0 +fi + +echo -n "Extracting ligand-surrounding energies " + +echo '# This Qdyn Benchmark ' > this_qsurr.en +printf "# %10s %10s %10s %10s\n" "el" "vdw" "el" "vdw" >> this_qsurr.en +awk '/^Q-surr./ {printf "%10.2f %10.2f \n",$4,$5}' \ + eq{1..5}.log dc{1..5}.log | cat -n >> this_qsurr.en + +echo -e "$OK" + +echo -n "Preparing Gnuplot file 'energy_benchmark.plot' " + +cat < qsurr.plot +set multiplot layout 2,1 +set style line 1 lt 1 lc 1 lw 1 pt 6 +set style line 2 lt 1 lc 3 lw 1 pt 6 +set style line 3 lt 1 lc 5 lw 1 pt 6 + +set xlabel 'Simulation step' +set ylabel 'VdW energy [kcal/mol]' +set log x +set xrange [1:6000] +plot 'qsurr_benchmark.en' using 1:2 \ + notitle with lines ls 1, \ + 'qsurr_benchmark.en' using 1:3 \ + title 'Benchmark bounds' with lines ls 1, \ + 'this_qsurr.en' using 1:2 \ + title 'The present build' with lines ls 2 + +set ylabel 'El energy [kcal/mol]' +plot 'qsurr_benchmark.en' using 1:4 \ + notitle with lines ls 1, \ + 'qsurr_benchmark.en' using 1:5 \ + title 'Benchmark bounds' with lines ls 1, \ + 'this_qsurr.en' using 1:3 \ + title 'The present build' with lines ls 2 +EOF + +echo -e "$OK" + +echo -n "Checking if Gnuplot is installed on the system " + +if which /sw/bin/gnuplot >& /dev/null +then + echo -e "$OK" + echo "Launching Gnuplot..." + # /sw/bin/gnuplot -persist < qsurr.plot & + gnuplot -persist < qsurr.plot +else + echo -e "$FAILED" + echo "Gnuplot file qsurr.plot written." +fi + +exit 0 diff --git a/tests/test1/nc16/lig_w.fep b/tests/test1/nc16/lig_w.fep new file mode 100644 index 0000000..4434890 --- /dev/null +++ b/tests/test1/nc16/lig_w.fep @@ -0,0 +1,49 @@ +[FEP] +states 1 +[atoms] +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 +19 19 +20 20 +21 21 +22 22 +23 23 +24 24 +25 25 +26 26 +27 27 +28 28 +29 29 +30 30 +31 31 +32 32 +33 33 +34 34 +35 35 +36 36 +37 37 +38 38 +39 39 +40 40 +41 41 +42 42 +43 43 +44 44 +45 45 +46 46 diff --git a/tests/test1/nc16/lig_w.top b/tests/test1/nc16/lig_w.top new file mode 100644 index 0000000..8d4e734 --- /dev/null +++ b/tests/test1/nc16/lig_w.top @@ -0,0 +1,6399 @@ +Q topology file +TITLE lig_w +DATE 20190124 +VERSION 6.01 +LIB_FILES lig.lib;qoplsaa.lib +FORCEFIELD Q-OPLSAA +FF_TYPE 2 +PRM_FILE qoplsaa.prm +END of header + 3397 46 = Total no. of atoms, no. of solute atoms. 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8.182 0.391 + 28.748 8.984 1.335 28.523 8.086 4.193 + 29.191 8.396 4.805 28.990 7.975 3.365 + 28.523 11.188 -5.113 27.826 11.833 -4.992 + 29.317 11.711 -5.228 28.523 11.188 -2.011 + 29.317 11.192 -1.476 28.835 11.028 -2.902 + 28.523 11.188 1.091 28.107 12.033 0.921 + 29.115 11.059 0.350 + 3397 = No. of integer atom codes. iac's: + 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 + 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 + 80 81 82 83 84 85 86 87 88 89 90 91 92 93 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 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34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 + 3400 49 = No. of bonds, no. of solute bonds. i - j - icode: (5 per line) + 1 2 1 1 22 1 1 25 2 2 3 3 2 24 4 + 3 4 5 3 8 5 4 5 5 4 22 3 5 6 5 + 5 32 6 6 7 5 6 33 6 7 8 5 7 9 3 + 8 34 6 9 10 4 9 11 1 11 12 7 11 35 8 + 12 13 5 12 17 5 13 14 5 13 36 6 14 15 5 + 14 20 3 15 16 5 15 37 6 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3390 13 3389 3391 13 3390 3391 14 3392 3393 13 + 3392 3394 13 3393 3394 14 3395 3396 13 3395 3397 13 3396 3397 14 + 14 = No. of bond codes. Parameters: + 1 980.000 1.3350 + 2 674.000 1.4490 + 3 800.000 1.4900 + 4 1140.000 1.2290 + 5 938.000 1.4000 + 6 734.000 1.0800 + 7 720.000 1.4040 + 8 868.000 1.0100 + 9 1312.000 1.2500 + 10 634.000 1.5100 + 11 680.000 1.0900 + 12 966.000 1.3390 + 13 1106.000 0.9570 + 14 0.000 1.5183 + 1196 79 = No. of angles, no. of solute angles. i - j - k - icode: (3 per line) + 2 1 22 1 2 1 25 2 1 2 3 3 + 1 2 24 4 22 1 25 2 1 22 4 3 + 1 22 23 4 1 25 26 5 1 25 39 6 + 1 25 40 6 3 2 24 7 2 3 4 8 + 2 3 8 8 4 3 8 9 3 4 5 9 + 3 4 22 8 3 8 7 9 3 8 34 10 + 5 4 22 8 4 5 6 9 4 5 32 10 + 4 22 23 7 6 5 32 10 5 6 7 9 + 5 6 33 10 7 6 33 10 6 7 8 9 + 6 7 9 8 8 7 9 8 7 8 34 10 + 7 9 10 7 7 9 11 3 10 9 11 4 + 9 11 12 11 9 11 35 12 12 11 35 13 + 11 12 13 14 11 12 17 14 13 12 17 9 + 12 13 14 9 12 13 36 10 12 17 16 9 + 12 17 38 10 14 13 36 10 13 14 15 9 + 13 14 20 8 15 14 20 8 14 15 16 9 + 14 15 37 10 14 20 21 7 14 20 46 7 + 16 15 37 10 15 16 17 9 15 16 18 8 + 17 16 18 8 16 17 38 10 16 18 19 7 + 16 18 45 7 19 18 45 15 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3058 21 + 3060 3059 3061 21 3063 3062 3064 21 3066 3065 3067 21 + 3069 3068 3070 21 3072 3071 3073 21 3075 3074 3076 21 + 3078 3077 3079 21 3081 3080 3082 21 3084 3083 3085 21 + 3087 3086 3088 21 3090 3089 3091 21 3093 3092 3094 21 + 3096 3095 3097 21 3099 3098 3100 21 3102 3101 3103 21 + 3105 3104 3106 21 3108 3107 3109 21 3111 3110 3112 21 + 3114 3113 3115 21 3117 3116 3118 21 3120 3119 3121 21 + 3123 3122 3124 21 3126 3125 3127 21 3129 3128 3130 21 + 3132 3131 3133 21 3135 3134 3136 21 3138 3137 3139 21 + 3141 3140 3142 21 3144 3143 3145 21 3147 3146 3148 21 + 3150 3149 3151 21 3153 3152 3154 21 3156 3155 3157 21 + 3159 3158 3160 21 3162 3161 3163 21 3165 3164 3166 21 + 3168 3167 3169 21 3171 3170 3172 21 3174 3173 3175 21 + 3177 3176 3178 21 3180 3179 3181 21 3183 3182 3184 21 + 3186 3185 3187 21 3189 3188 3190 21 3192 3191 3193 21 + 3195 3194 3196 21 3198 3197 3199 21 3201 3200 3202 21 + 3204 3203 3205 21 3207 3206 3208 21 3210 3209 3211 21 + 3213 3212 3214 21 3216 3215 3217 21 3219 3218 3220 21 + 3222 3221 3223 21 3225 3224 3226 21 3228 3227 3229 21 + 3231 3230 3232 21 3234 3233 3235 21 3237 3236 3238 21 + 3240 3239 3241 21 3243 3242 3244 21 3246 3245 3247 21 + 3249 3248 3250 21 3252 3251 3253 21 3255 3254 3256 21 + 3258 3257 3259 21 3261 3260 3262 21 3264 3263 3265 21 + 3267 3266 3268 21 3270 3269 3271 21 3273 3272 3274 21 + 3276 3275 3277 21 3279 3278 3280 21 3282 3281 3283 21 + 3285 3284 3286 21 3288 3287 3289 21 3291 3290 3292 21 + 3294 3293 3295 21 3297 3296 3298 21 3300 3299 3301 21 + 3303 3302 3304 21 3306 3305 3307 21 3309 3308 3310 21 + 3312 3311 3313 21 3315 3314 3316 21 3318 3317 3319 21 + 3321 3320 3322 21 3324 3323 3325 21 3327 3326 3328 21 + 3330 3329 3331 21 3333 3332 3334 21 3336 3335 3337 21 + 3339 3338 3340 21 3342 3341 3343 21 3345 3344 3346 21 + 3348 3347 3349 21 3351 3350 3352 21 3354 3353 3355 21 + 3357 3356 3358 21 3360 3359 3361 21 3363 3362 3364 21 + 3366 3365 3367 21 3369 3368 3370 21 3372 3371 3373 21 + 3375 3374 3376 21 3378 3377 3379 21 3381 3380 3382 21 + 3384 3383 3385 21 3387 3386 3388 21 3390 3389 3391 21 + 3393 3392 3394 21 3396 3395 3397 21 + 21 = No. of angle codes. Parameters: + 1 140.000 121.374 0.000 0.00000 + 2 100.000 121.900 0.000 0.00000 + 3 150.000 113.921 0.000 0.00000 + 4 160.000 122.900 0.000 0.00000 + 5 150.000 111.964 0.000 0.00000 + 6 70.000 109.500 0.000 0.00000 + 7 160.000 120.400 0.000 0.00000 + 8 170.000 120.000 0.000 0.00000 + 9 126.000 120.000 0.000 0.00000 + 10 70.000 120.000 0.000 0.00000 + 11 130.000 121.965 0.000 0.00000 + 12 70.000 119.800 0.000 0.00000 + 13 90.000 118.236 0.000 0.00000 + 14 140.000 119.019 0.000 0.00000 + 15 160.000 126.000 0.000 0.00000 + 16 140.000 120.000 0.000 0.00000 + 17 66.000 107.800 0.000 0.00000 + 18 140.000 124.000 0.000 0.00000 + 19 70.000 116.000 0.000 0.00000 + 20 140.000 117.000 0.000 0.00000 + 21 200.000 104.520 0.000 0.00000 + 348 348 = No. of torsions, solute torsions. i - j - k - l - icode: (2 per line) + 22 1 2 3 1 22 1 2 3 2 + 22 1 2 3 3 22 1 2 24 1 + 22 1 2 24 4 22 1 2 24 3 + 25 1 2 3 5 25 1 2 3 6 + 25 1 2 3 3 25 1 2 24 1 + 25 1 2 24 7 25 1 2 24 3 + 2 1 22 4 1 2 1 22 4 2 + 2 1 22 4 3 2 1 22 23 1 + 2 1 22 23 4 2 1 22 23 3 + 25 1 22 4 5 25 1 22 4 6 + 25 1 22 4 3 25 1 22 23 1 + 25 1 22 23 7 25 1 22 23 3 + 2 1 25 26 8 2 1 25 26 9 + 2 1 25 26 10 2 1 25 39 1 + 2 1 25 39 11 2 1 25 39 3 + 2 1 25 40 1 2 1 25 40 11 + 2 1 25 40 3 22 1 25 26 8 + 22 1 25 26 9 22 1 25 26 10 + 22 1 25 39 1 22 1 25 39 11 + 22 1 25 39 3 22 1 25 40 1 + 22 1 25 40 11 22 1 25 40 3 + 1 2 3 4 12 1 2 3 4 13 + 1 2 3 4 14 1 2 3 8 12 + 1 2 3 8 13 1 2 3 8 14 + 24 2 3 4 1 24 2 3 4 15 + 24 2 3 4 3 24 2 3 8 1 + 24 2 3 8 15 24 2 3 8 3 + 2 3 4 5 1 2 3 4 5 16 + 2 3 4 5 3 2 3 4 22 1 + 2 3 4 22 16 2 3 4 22 3 + 8 3 4 5 1 8 3 4 5 16 + 8 3 4 5 3 8 3 4 22 1 + 8 3 4 22 16 8 3 4 22 3 + 2 3 8 7 1 2 3 8 7 16 + 2 3 8 7 3 2 3 8 34 1 + 2 3 8 34 16 2 3 8 34 3 + 4 3 8 7 1 4 3 8 7 16 + 4 3 8 7 3 4 3 8 34 1 + 4 3 8 34 16 4 3 8 34 3 + 3 4 5 6 1 3 4 5 6 16 + 3 4 5 6 3 3 4 5 32 1 + 3 4 5 32 16 3 4 5 32 3 + 22 4 5 6 1 22 4 5 6 16 + 22 4 5 6 3 22 4 5 32 1 + 22 4 5 32 16 22 4 5 32 3 + 3 4 22 1 12 3 4 22 1 13 + 3 4 22 1 14 3 4 22 23 1 + 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Parameters: + 1 0.000 -1.000 0.000 1 + 2 2.450 -2.000 180.000 1 + 3 0.000 3.000 0.000 1 + 4 2.223 -2.000 180.000 1 + 5 1.498 -1.000 0.000 1 + 6 1.540 -2.000 180.000 1 + 7 3.045 -2.000 180.000 1 + 8 -4.780 -1.000 0.000 1 + 9 1.513 -2.000 180.000 1 + 10 -0.241 3.000 0.000 1 + 11 0.000 -2.000 180.000 1 + 12 0.757 -1.000 0.000 1 + 13 0.346 -2.000 180.000 1 + 14 0.330 3.000 0.000 1 + 15 1.050 -2.000 180.000 1 + 16 3.625 -2.000 180.000 1 + 17 0.760 -1.000 0.000 1 + 18 4.116 -2.000 180.000 1 + 19 2.567 -2.000 180.000 1 + 20 0.040 -2.000 180.000 1 + 21 1.001 -1.000 0.000 1 + 22 0.851 -2.000 180.000 1 + 23 0.978 -2.000 180.000 1 + 24 -0.245 -1.000 0.000 1 + 25 0.483 -2.000 180.000 1 + 26 0.089 3.000 0.000 1 + 24 24 = No. of impropers, solute impr. i - j - k - l - icode: (2 per line) + 25 1 2 22 1 1 2 3 24 2 + 4 3 8 2 3 5 4 22 3 4 + 6 5 32 4 5 7 6 33 5 6 + 8 7 9 6 7 7 8 34 3 8 + 7 9 11 10 9 35 11 9 12 10 + 13 12 17 11 11 14 13 36 12 12 + 15 14 20 13 13 16 15 37 14 14 + 17 16 18 15 15 16 17 38 12 16 + 45 18 16 19 17 46 20 14 21 18 + 1 22 4 23 19 27 26 31 25 20 + 28 27 41 26 21 30 29 42 28 22 + 31 30 43 29 23 30 31 44 26 24 + 24 2 = No. of improper codes, type (1=harmonic,2=periodic). Parameters: + 1 1.000 180.000 + 2 10.500 180.000 + 3 4.000 180.000 + 4 4.000 180.000 + 5 1.100 180.000 + 6 1.100 180.000 + 7 4.000 180.000 + 8 1.100 180.000 + 9 10.500 180.000 + 10 1.000 180.000 + 11 4.000 180.000 + 12 1.100 180.000 + 13 4.000 180.000 + 14 1.100 180.000 + 15 4.000 180.000 + 16 1.100 180.000 + 17 10.500 180.000 + 18 10.500 180.000 + 19 10.500 180.000 + 20 4.000 180.000 + 21 1.100 180.000 + 22 1.100 180.000 + 23 1.100 180.000 + 24 1.100 180.000 + 3397 = No. of atomic charges +-0.3150 0.7455 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 0.6150 -0.5000 +-0.3850 0.0850 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 0.7150 -0.8000 0.7150 +-0.8000 0.7455 -0.5080 -0.5080 0.1130 -0.4550 0.4730 -0.6780 0.4730 -0.4470 + 0.2270 0.1150 0.1150 0.1150 0.3000 0.1150 0.1150 0.1150 0.0600 0.0600 + 0.0120 0.0120 0.1550 0.0650 -0.8000 -0.8000 -0.8340 0.4170 0.4170 -0.8340 + 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 + 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 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3 3017 + 3017 3018 3019 + 3 3020 + 3020 3021 3022 + 3 3023 + 3023 3024 3025 + 3 3026 + 3026 3027 3028 + 3 3029 + 3029 3030 3031 + 3 3032 + 3032 3033 3034 + 3 3035 + 3035 3036 3037 + 3 3038 + 3038 3039 3040 + 3 3041 + 3041 3042 3043 + 3 3044 + 3044 3045 3046 + 3 3047 + 3047 3048 3049 + 3 3050 + 3050 3051 3052 + 3 3053 + 3053 3054 3055 + 3 3056 + 3056 3057 3058 + 3 3059 + 3059 3060 3061 + 3 3062 + 3062 3063 3064 + 3 3065 + 3065 3066 3067 + 3 3068 + 3068 3069 3070 + 3 3071 + 3071 3072 3073 + 3 3074 + 3074 3075 3076 + 3 3077 + 3077 3078 3079 + 3 3080 + 3080 3081 3082 + 3 3083 + 3083 3084 3085 + 3 3086 + 3086 3087 3088 + 3 3089 + 3089 3090 3091 + 3 3092 + 3092 3093 3094 + 3 3095 + 3095 3096 3097 + 3 3098 + 3098 3099 3100 + 3 3101 + 3101 3102 3103 + 3 3104 + 3104 3105 3106 + 3 3107 + 3107 3108 3109 + 3 3110 + 3110 3111 3112 + 3 3113 + 3113 3114 3115 + 3 3116 + 3116 3117 3118 + 3 3119 + 3119 3120 3121 + 3 3122 + 3122 3123 3124 + 3 3125 + 3125 3126 3127 + 3 3128 + 3128 3129 3130 + 3 3131 + 3131 3132 3133 + 3 3134 + 3134 3135 3136 + 3 3137 + 3137 3138 3139 + 3 3140 + 3140 3141 3142 + 3 3143 + 3143 3144 3145 + 3 3146 + 3146 3147 3148 + 3 3149 + 3149 3150 3151 + 3 3152 + 3152 3153 3154 + 3 3155 + 3155 3156 3157 + 3 3158 + 3158 3159 3160 + 3 3161 + 3161 3162 3163 + 3 3164 + 3164 3165 3166 + 3 3167 + 3167 3168 3169 + 3 3170 + 3170 3171 3172 + 3 3173 + 3173 3174 3175 + 3 3176 + 3176 3177 3178 + 3 3179 + 3179 3180 3181 + 3 3182 + 3182 3183 3184 + 3 3185 + 3185 3186 3187 + 3 3188 + 3188 3189 3190 + 3 3191 + 3191 3192 3193 + 3 3194 + 3194 3195 3196 + 3 3197 + 3197 3198 3199 + 3 3200 + 3200 3201 3202 + 3 3203 + 3203 3204 3205 + 3 3206 + 3206 3207 3208 + 3 3209 + 3209 3210 3211 + 3 3212 + 3212 3213 3214 + 3 3215 + 3215 3216 3217 + 3 3218 + 3218 3219 3220 + 3 3221 + 3221 3222 3223 + 3 3224 + 3224 3225 3226 + 3 3227 + 3227 3228 3229 + 3 3230 + 3230 3231 3232 + 3 3233 + 3233 3234 3235 + 3 3236 + 3236 3237 3238 + 3 3239 + 3239 3240 3241 + 3 3242 + 3242 3243 3244 + 3 3245 + 3245 3246 3247 + 3 3248 + 3248 3249 3250 + 3 3251 + 3251 3252 3253 + 3 3254 + 3254 3255 3256 + 3 3257 + 3257 3258 3259 + 3 3260 + 3260 3261 3262 + 3 3263 + 3263 3264 3265 + 3 3266 + 3266 3267 3268 + 3 3269 + 3269 3270 3271 + 3 3272 + 3272 3273 3274 + 3 3275 + 3275 3276 3277 + 3 3278 + 3278 3279 3280 + 3 3281 + 3281 3282 3283 + 3 3284 + 3284 3285 3286 + 3 3287 + 3287 3288 3289 + 3 3290 + 3290 3291 3292 + 3 3293 + 3293 3294 3295 + 3 3296 + 3296 3297 3298 + 3 3299 + 3299 3300 3301 + 3 3302 + 3302 3303 3304 + 3 3305 + 3305 3306 3307 + 3 3308 + 3308 3309 3310 + 3 3311 + 3311 3312 3313 + 3 3314 + 3314 3315 3316 + 3 3317 + 3317 3318 3319 + 3 3320 + 3320 3321 3322 + 3 3323 + 3323 3324 3325 + 3 3326 + 3326 3327 3328 + 3 3329 + 3329 3330 3331 + 3 3332 + 3332 3333 3334 + 3 3335 + 3335 3336 3337 + 3 3338 + 3338 3339 3340 + 3 3341 + 3341 3342 3343 + 3 3344 + 3344 3345 3346 + 3 3347 + 3347 3348 3349 + 3 3350 + 3350 3351 3352 + 3 3353 + 3353 3354 3355 + 3 3356 + 3356 3357 3358 + 3 3359 + 3359 3360 3361 + 3 3362 + 3362 3363 3364 + 3 3365 + 3365 3366 3367 + 3 3368 + 3368 3369 3370 + 3 3371 + 3371 3372 3373 + 3 3374 + 3374 3375 3376 + 3 3377 + 3377 3378 3379 + 3 3380 + 3380 3381 3382 + 3 3383 + 3383 3384 3385 + 3 3386 + 3386 3387 3388 + 3 3389 + 3389 3390 3391 + 3 3392 + 3392 3393 3394 + 3 3395 + 3395 3396 3397 + 93 = No. of atom types + 1 = vdW combination rule (1 = Geom. / 2 = Arit.) + 0.50000 332.0000 = Electrostatic 1-4 scaling factor and Coulomb constant +Masses: + 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 + 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 + 12.010 12.010 12.010 12.010 14.010 14.010 14.010 14.010 14.010 16.000 + 16.000 16.000 16.000 16.000 16.000 16.000 16.000 16.000 32.060 32.060 + 14.010 14.010 14.010 40.080 30.970 53.370 24.310 14.010 12.010 12.010 + 12.010 12.010 12.010 12.010 12.010 12.010 16.000 14.010 12.010 12.010 + 12.010 12.010 12.010 12.010 12.010 16.000 12.010 16.000 12.010 16.000 + 16.000 12.010 12.010 12.010 14.010 12.010 12.010 12.010 1.010 1.010 + 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 + 1.010 16.000 16.000 +sqrt (Aii) normal: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 37.00 971.75 + 1802.24 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 1802.24 + 616.44 971.75 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 + 1802.24 616.44 1802.24 616.44 1802.24 616.44 616.44 944.52 + 1059.13 1059.13 971.75 1059.13 1059.13 1059.13 69.58 69.58 + 69.58 0.01 69.58 69.58 69.58 84.57 84.57 69.58 + 69.58 69.58 69.58 616.44 616.44 +sqrt (Bii) normal: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 8.32 28.31 + 34.18 23.67 23.67 23.67 23.67 23.67 23.67 34.18 + 23.77 28.31 23.67 23.67 23.67 23.67 23.67 23.67 + 34.18 23.77 34.18 23.77 34.18 23.77 23.77 22.03 + 23.67 23.67 28.31 23.67 23.67 23.67 4.91 4.91 + 4.91 0.04 4.91 4.91 4.91 5.41 5.41 4.91 + 4.91 4.91 4.91 23.77 23.77 +sqrt (Aii) polar: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 0.00 971.75 + 1802.24 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 1802.24 + 616.44 971.75 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 + 1802.24 616.44 1802.24 616.44 1802.24 616.44 616.44 944.52 + 1059.13 1059.13 971.75 1059.13 1059.13 1059.13 69.58 69.58 + 69.58 0.01 69.58 69.58 69.58 84.57 84.57 69.58 + 69.58 69.58 69.58 616.44 616.44 +sqrt (Bii) polar: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 8.32 28.31 + 34.18 23.67 23.67 23.67 23.67 23.67 23.67 34.18 + 23.77 28.31 23.67 23.67 23.67 23.67 23.67 23.67 + 34.18 23.77 34.18 23.77 34.18 23.77 23.77 22.03 + 23.67 23.67 28.31 23.67 23.67 23.67 4.91 4.91 + 4.91 0.04 4.91 4.91 4.91 5.41 5.41 4.91 + 4.91 4.91 4.91 23.77 23.77 +sqrt (Aii) 1-4: + 0.00 0.00 49.20 59.80 59.80 59.80 0.00 0.00 + 0.00 0.00 1274.38 1274.38 1274.38 748.92 780.35 748.92 + 748.92 748.92 748.92 667.88 667.88 748.92 748.92 748.92 + 687.13 687.13 687.13 687.13 687.13 435.89 435.89 537.86 + 488.17 539.45 435.89 435.89 435.89 425.08 1415.32 1415.32 + 687.13 687.13 753.05 186.75 1730.85 2488.13 26.16 687.13 + 1274.38 748.92 748.92 748.92 748.92 748.92 748.92 1274.38 + 435.89 687.13 748.92 748.92 748.92 748.92 748.92 748.92 + 1274.38 435.89 1274.38 435.89 1274.38 435.89 435.89 667.88 + 748.92 748.92 687.13 748.92 748.92 748.92 49.20 49.20 + 49.20 0.00 49.20 49.20 49.20 59.80 59.80 49.20 + 49.20 49.20 49.20 435.89 435.89 +sqrt (Bii) 1-4: + 0.00 0.00 3.47 3.83 3.83 3.83 0.00 0.00 + 0.00 0.00 24.17 24.17 24.17 16.74 17.44 16.74 + 16.74 16.74 16.74 15.58 15.58 16.74 16.74 16.74 + 20.02 20.02 20.02 20.02 20.02 16.81 16.81 17.71 + 16.87 17.25 16.81 16.81 16.81 15.74 31.64 31.64 + 20.02 20.02 20.96 13.31 33.09 41.95 5.88 20.02 + 24.17 16.74 16.74 16.74 16.74 16.74 16.74 24.17 + 16.81 20.02 16.74 16.74 16.74 16.74 16.74 16.74 + 24.17 16.81 24.17 16.81 24.17 16.81 16.81 15.58 + 16.74 16.74 20.02 16.74 16.74 16.74 3.47 3.47 + 3.47 0.03 3.47 3.47 3.47 3.83 3.83 3.47 + 3.47 3.47 3.47 16.81 16.81 + 0 = No. of type-2 vdW interactions. pairs: + 92 = No. of 1-4 neighbours. nborlist (range=max_nbr_range): +01110010000000000000000000110100000000000000110010001001000000000000110100000100 +00000000000000110000001100000000000001000000000011000000000010000000000000100000 +00000000000000101100000000001010000000010001000100000000000000011010000000000000 +00000000010010100000000000000000001001001010000000000000000000100001000000000000 +01011001100000000000000000000000010100000000000000101000001000000000000000000000 +01000000000000000111000000000000000000000001100000000000000000000000000000000000 +00000000001100000000000000000000000000000000001010000010000001100000000100000000 +00000000000000010000000000000000000000000010100000000001001000000001000000000000 +01000000000010000000011010100000000001000000000001000000000000000000000100100000 +00000000000000000000000000000000000001111000000000000001000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000100000000000000 +00000000001000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000 + 15 = No. of long 1-4 nbrs (>max_nbr_range). pairlist: + 2 39 + 2 40 + 2 34 + 4 34 + 3 32 + 4 33 + 6 34 + 7 35 + 11 38 + 13 46 + 15 46 + 15 45 + 17 45 + 1 27 + 1 31 + 4578 = No. of exclusions. exclusion list (range=max_nbr_range): +11100000000000000000111111100010000000000000101100110110000000000000101000011010 +00000000000011000000110000000000000010000000011100000000000000000000001111000000 +00000000000000010000000000000000000000001110000000000000000000000100000000000000 +00000000001100010000000000000000010110110000000000000000011011010010000000000000 +00100110001100000000000000110011101000000000000000010001110000000000000000011000 +10000000000000000000100001000000000000000000000000000000000000000000000000010000 +00000000000000000000000000000000000000000000110100000000000000000000000000000000 +00000000000000000000000000000000000000001100010000000110000000000110110000000111 +00100000001101000000000100000000000110000000000110000000000011000000000011000000 +00000100000000001110000000000000000000000110000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000001000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000 + 18 = No. of long exclusions (>max_nbr_range). pairlist: + 5 32 + 6 33 + 8 34 + 18 45 + 20 46 + 1 39 + 1 40 + 3 34 + 4 32 + 6 32 + 5 33 + 7 33 + 7 34 + 9 35 + 12 38 + 14 46 + 16 45 + 19 45 + 1118 1 = No. of residues, No of solute residues. start atoms: + 1 47 50 53 56 59 62 65 68 71 74 77 80 + 83 86 89 92 95 98 101 104 107 110 113 116 119 + 122 125 128 131 134 137 140 143 146 149 152 155 158 + 161 164 167 170 173 176 179 182 185 188 191 194 197 + 200 203 206 209 212 215 218 221 224 227 230 233 236 + 239 242 245 248 251 254 257 260 263 266 269 272 275 + 278 281 284 287 290 293 296 299 302 305 308 311 314 + 317 320 323 326 329 332 335 338 341 344 347 350 353 + 356 359 362 365 368 371 374 377 380 383 386 389 392 + 395 398 401 404 407 410 413 416 419 422 425 428 431 + 434 437 440 443 446 449 452 455 458 461 464 467 470 + 473 476 479 482 485 488 491 494 497 500 503 506 509 + 512 515 518 521 524 527 530 533 536 539 542 545 548 + 551 554 557 560 563 566 569 572 575 578 581 584 587 + 590 593 596 599 602 605 608 611 614 617 620 623 626 + 629 632 635 638 641 644 647 650 653 656 659 662 665 + 668 671 674 677 680 683 686 689 692 695 698 701 704 + 707 710 713 716 719 722 725 728 731 734 737 740 743 + 746 749 752 755 758 761 764 767 770 773 776 779 782 + 785 788 791 794 797 800 803 806 809 812 815 818 821 + 824 827 830 833 836 839 842 845 848 851 854 857 860 + 863 866 869 872 875 878 881 884 887 890 893 896 899 + 902 905 908 911 914 917 920 923 926 929 932 935 938 + 941 944 947 950 953 956 959 962 965 968 971 974 977 + 980 983 986 989 992 995 998 1001 1004 1007 1010 1013 1016 + 1019 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 1055 + 1058 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 + 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 1133 + 1136 1139 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 + 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 1211 + 1214 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 + 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 + 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 + 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 1367 + 1370 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 1403 1406 + 1409 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 1445 + 1448 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 + 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 1523 + 1526 1529 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 + 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 1601 + 1604 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 + 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 + 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 + 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 1757 + 1760 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 1793 1796 + 1799 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 1835 + 1838 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 + 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 1913 + 1916 1919 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 + 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 1991 + 1994 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 + 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 + 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 + 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 2147 + 2150 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 2183 2186 + 2189 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 + 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 + 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 2303 + 2306 2309 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 + 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 2381 + 2384 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 + 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 + 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 + 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 2537 + 2540 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 2573 2576 + 2579 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 + 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 + 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 2693 + 2696 2699 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 + 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 2771 + 2774 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 + 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 + 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 + 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 2927 + 2930 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 2963 2966 + 2969 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 + 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 + 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 3083 + 3086 3089 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 + 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 3161 + 3164 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 + 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 + 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 + 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 3317 + 3320 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 3353 3356 + 3359 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 +Sequence: +LIG HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH + 1118 = No. of separate molecules. start atoms: + 1 47 50 53 56 59 62 65 68 71 74 77 80 + 83 86 89 92 95 98 101 104 107 110 113 116 119 + 122 125 128 131 134 137 140 143 146 149 152 155 158 + 161 164 167 170 173 176 179 182 185 188 191 194 197 + 200 203 206 209 212 215 218 221 224 227 230 233 236 + 239 242 245 248 251 254 257 260 263 266 269 272 275 + 278 281 284 287 290 293 296 299 302 305 308 311 314 + 317 320 323 326 329 332 335 338 341 344 347 350 353 + 356 359 362 365 368 371 374 377 380 383 386 389 392 + 395 398 401 404 407 410 413 416 419 422 425 428 431 + 434 437 440 443 446 449 452 455 458 461 464 467 470 + 473 476 479 482 485 488 491 494 497 500 503 506 509 + 512 515 518 521 524 527 530 533 536 539 542 545 548 + 551 554 557 560 563 566 569 572 575 578 581 584 587 + 590 593 596 599 602 605 608 611 614 617 620 623 626 + 629 632 635 638 641 644 647 650 653 656 659 662 665 + 668 671 674 677 680 683 686 689 692 695 698 701 704 + 707 710 713 716 719 722 725 728 731 734 737 740 743 + 746 749 752 755 758 761 764 767 770 773 776 779 782 + 785 788 791 794 797 800 803 806 809 812 815 818 821 + 824 827 830 833 836 839 842 845 848 851 854 857 860 + 863 866 869 872 875 878 881 884 887 890 893 896 899 + 902 905 908 911 914 917 920 923 926 929 932 935 938 + 941 944 947 950 953 956 959 962 965 968 971 974 977 + 980 983 986 989 992 995 998 1001 1004 1007 1010 1013 1016 + 1019 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 1055 + 1058 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 + 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 1133 + 1136 1139 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 + 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 1211 + 1214 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 + 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 + 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 + 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 1367 + 1370 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 1403 1406 + 1409 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 1445 + 1448 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 + 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 1523 + 1526 1529 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 + 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 1601 + 1604 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 + 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 + 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 + 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 1757 + 1760 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 1793 1796 + 1799 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 1835 + 1838 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 + 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 1913 + 1916 1919 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 + 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 1991 + 1994 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 + 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 + 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 + 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 2147 + 2150 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 2183 2186 + 2189 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 + 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 + 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 2303 + 2306 2309 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 + 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 2381 + 2384 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 + 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 + 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 + 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 2537 + 2540 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 2573 2576 + 2579 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 + 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 + 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 2693 + 2696 2699 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 + 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 2771 + 2774 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 + 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 + 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 + 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 2927 + 2930 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 2963 2966 + 2969 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 + 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 + 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 3083 + 3086 3089 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 + 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 3161 + 3164 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 + 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 + 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 + 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 3317 + 3320 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 3353 3356 + 3359 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 + 93 = No. of atom types: +H H2 HA HC HC1 HC2 HO HW +HS H3 C C2 C21 CA CAr CB +CN CR Cstar CT CP1 CV CW CX +N NA NB N2 N3 O OA OH +OTY OW O2 O1 OS ODE S SH +NY NZ NT CAL P Zn MG2+ TN1 +TC2 TC3 TC4 TC5 TC6 TC7 TC8 TC9 +TO10 TN11 TC12 TC13 TC14 TC15 TC16 TC17 +TC18 TO19 TC20 TO21 TC22 TO23 TO24 TC25 +TC26 TC27 TN28 TC29 TC30 TC31 TH32 TH33 +TH34 TH35 TH36 TH37 TH38 TH39 TH40 TH41 +TH42 TH43 TH44 TO45 TO46 + 93 = No. of SYBYL atom types: + + + + + + + + + 0 = solvent type (0=SPC,1=3-atom,2=general) + 20.000 20.080 = Exclusion, solvent radii + 9.911 4.984 -2.011 = Solute center + 9.911 4.984 -2.011 = Solvent center + 0 0 = No. of excluded atoms (incl. water), no. of excluded waters +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF 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+FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF diff --git a/tests/test1/nc16/qsurr_benchmark.en b/tests/test1/nc16/qsurr_benchmark.en new file mode 100644 index 0000000..1dc6c01 --- /dev/null +++ b/tests/test1/nc16/qsurr_benchmark.en @@ -0,0 +1,2654 @@ +# el vdw +# step Lower bound Upper bound Lower bound Upper bound +1 3.12 3.12 139.43 139.43 +2 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-406.75 -26.83 -16.14 +2650 -444.06 -408.67 -23.97 -12.56 +2651 -431.93 -401.69 -26.87 -15.07 +2652 -437.94 -389.95 -27.63 -15.76 diff --git a/tests/test1/nc16/run_test_mpi.sh b/tests/test1/nc16/run_test_mpi.sh new file mode 100755 index 0000000..4cbd1ad --- /dev/null +++ b/tests/test1/nc16/run_test_mpi.sh @@ -0,0 +1,70 @@ +#!/bin/bash +################################################################# +# NOTE: +# Uncomment or modify the next two lines depending on your system +# openmpi or impi version, and the path to your Q binaries. +################################################################# +#module load rocks-openmpi +#module load gcc/6.2.0 +#module load mpi/openmpi-x86_64 +#module load buildenv-gcc/2018a-eb +#module load buildenv-intel/2018b-eb +module load gompi/2018b + +export bindir="../../../bin" + + +if [ "x$bindir" == "x" ] +then + echo "Please set the bindir variable to point to the Q directory." + exit 1 +elif [ ! -x $bindir/qdynp ] +then + echo "Can't locate qdynp in the bindir, or you don't have executable permission" + exit 1 +else + echo "Detected qdynp in ${bindir}" +fi + +# How many cores on this machine? +# grep "cpu cores" /proc/cpuinfo +# cpu cores: 4 +# The cores need then to be added to get the total number of cores available per node. +# For now bc is doing the sum, but BEWARE, maybe bc is not installed on all nodes. +#CORES=`grep processor /proc/cpuinfo | wc -l` +# CORES=`grep "cpu cores" /proc/cpuinfo | awk '{print $4}' | paste -sd+ | bc` +CORES=16 +echo "Running simulation on $CORES cores." + +rm -f eq{1..5}.log dc{1..5}.log >& /dev/null + +# Useful vars +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +for step in {1..5} +do + echo -n "Running equilibration step ${step} of 5 " + if time mpprun -np $CORES $bindir/qdynp eq${step}.inp > eq${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (eq${step}.log) for more info." + exit 1 + fi +done + + +for step in {1..5} +do + echo -n "Running production run step ${step} of 5 " + if time mpprun -np $CORES $bindir/qdynp dc${step}.inp > dc${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (dc${step}.logl) for more info." + exit 1 + fi +done + + diff --git a/tests/test1/nc16/run_test_nompi.sh b/tests/test1/nc16/run_test_nompi.sh new file mode 100755 index 0000000..ce40f7b --- /dev/null +++ b/tests/test1/nc16/run_test_nompi.sh @@ -0,0 +1,48 @@ +#!/bin/bash + +qbinary=/Users/esguerra/software/qsource/development/esguerra/bin + +if [ "x$qbinary" == "x" ] +then + echo "Please set the qbinary variable to point to the Q folder" + exit 1 +elif [ ! -x $qbinary ] +then + echo "Can't locate qdyn in the $qbinary variable, or you don't have + execute permisson." + exit 1 +else + echo "Detected qdyn in ${QDIR}" +fi + +rm eq{1..5}.log dc{1..5}.log >& /dev/null + +# Useful vars +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +for step in {1..5} +do + echo -n "Running equilibration step ${step} of 5 " + if $qbinary eq${step}.inp > eq${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (eq${step}.log) for more info." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Running production run step ${step} of 5 " + if $qbinary dc${step}.inp > dc${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (dc${step}.log) for more info." + exit 1 + fi +done + + diff --git a/tests/test1/nc16/test.pml b/tests/test1/nc16/test.pml new file mode 100644 index 0000000..18c7647 --- /dev/null +++ b/tests/test1/nc16/test.pml @@ -0,0 +1,16 @@ +#!/bin/python +load prep/lig_w.pdb, test +python +for i in range(1,6): + cmd.load("eq%1d.dcd" % i, "test", discrete=0) +python end +python +for i in range(1,6): + cmd.load("dc%1d.dcd" % i, "test", discrete=0) +python end + +select waters, solvent +select ligand, not waters +hide lines, waters +show sticks, ligand +deselect diff --git a/tests/test1/nc16/test2slurm.sh b/tests/test1/nc16/test2slurm.sh new file mode 100755 index 0000000..0f5003b --- /dev/null +++ b/tests/test1/nc16/test2slurm.sh @@ -0,0 +1,5 @@ +#!/bin/bash +# Remember to change here the number of nodes to what is available in the queue +# you're calling. Perhaps you'll also need to issue the --exclusive option. +sbatch -A snic2018-2-3 -n 16 --exclusive -t 01:00:00 -J testqdynp run_test_mpi.sh + diff --git a/tests/test1/nc20/benchmark.sh b/tests/test1/nc20/benchmark.sh new file mode 100755 index 0000000..cb1a580 --- /dev/null +++ b/tests/test1/nc20/benchmark.sh @@ -0,0 +1,22 @@ +#!/bin/bash +#set -x +#trap read debug + +#export rcran=/home/apps/R +#export PATH=$rcran/bin:$PATH + +module load R/3.5.1-nsc1-gcc-2018a +#module load buildenv-intel/2018b-eb +#module load r/3.4.1 + +echo "The following is the Q heating time in minutes: " + grep "Total time of main loop:" eq*.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)" + +echo "The following is the Q equilibration time in hours: " + grep "Total time of main loop:" dc*.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)/60" + +echo "The following is the Q heat+equilibration time in hours: " + grep "Total time of main loop:" *.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)/60" diff --git a/tests/test1/nc20/dc1.inp b/tests/test1/nc20/dc1.inp new file mode 100644 index 0000000..d1bed76 --- /dev/null +++ b/tests/test1/nc20/dc1.inp @@ -0,0 +1,38 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq5.re +final dc1.re +trajectory dc1.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc20/dc2.inp b/tests/test1/nc20/dc2.inp new file mode 100644 index 0000000..27c7447 --- /dev/null +++ b/tests/test1/nc20/dc2.inp @@ -0,0 +1,39 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc1.re +final dc2.re +trajectory dc2.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc20/dc3.inp b/tests/test1/nc20/dc3.inp new file mode 100644 index 0000000..998c513 --- /dev/null +++ b/tests/test1/nc20/dc3.inp @@ -0,0 +1,38 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc2.re +final dc3.re +trajectory dc3.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc20/dc4.inp b/tests/test1/nc20/dc4.inp new file mode 100644 index 0000000..eb265c6 --- /dev/null +++ b/tests/test1/nc20/dc4.inp @@ -0,0 +1,39 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc3.re +final dc4.re +trajectory dc4.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc20/dc5.inp b/tests/test1/nc20/dc5.inp new file mode 100644 index 0000000..8734711 --- /dev/null +++ b/tests/test1/nc20/dc5.inp @@ -0,0 +1,39 @@ +[MD] +steps 100000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 1000 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc4.re +final dc5.re +trajectory dc5.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc20/eq1.inp b/tests/test1/nc20/eq1.inp new file mode 100644 index 0000000..7579ace --- /dev/null +++ b/tests/test1/nc20/eq1.inp @@ -0,0 +1,37 @@ +[MD] +steps 100 +stepsize 0.1 +initial_temperature 0.1 +temperature 0.1 +random_seed 1 +bath_coupling 1 +shake_solvent on +shake_solute off +shake_hydrogens off +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 1 + +[files] +topology lig_w.top +fep lig_w.fep +final eq1.re +trajectory eq1.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc20/eq2.inp b/tests/test1/nc20/eq2.inp new file mode 100644 index 0000000..e695187 --- /dev/null +++ b/tests/test1/nc20/eq2.inp @@ -0,0 +1,39 @@ +[MD] +steps 1000 +stepsize 2.0 +temperature 50.0 +bath_coupling 10 +random_seed 1 +initial_temperature 0.1 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq1.re +final eq2.re +trajectory eq2.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc20/eq3.inp b/tests/test1/nc20/eq3.inp new file mode 100644 index 0000000..f84448c --- /dev/null +++ b/tests/test1/nc20/eq3.inp @@ -0,0 +1,39 @@ +[MD] +steps 1000 +stepsize 2.0 +temperature 150.0 +bath_coupling 10 +random_seed 1 +initial_temperature 50.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq2.re +final eq3.re +trajectory eq3.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc20/eq4.inp b/tests/test1/nc20/eq4.inp new file mode 100644 index 0000000..3874b96 --- /dev/null +++ b/tests/test1/nc20/eq4.inp @@ -0,0 +1,39 @@ +[MD] +steps 5000 +stepsize 2.0 +temperature 300.0 +bath_coupling 10 +random_seed 1 +initial_temperature 150.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq3.re +final eq4.re +trajectory eq4.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc20/eq5.inp b/tests/test1/nc20/eq5.inp new file mode 100644 index 0000000..e2d6da2 --- /dev/null +++ b/tests/test1/nc20/eq5.inp @@ -0,0 +1,38 @@ +[MD] +steps 25000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 250 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq4.re +final eq5.re +trajectory eq5.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc20/eval_test.sh b/tests/test1/nc20/eval_test.sh new file mode 100755 index 0000000..e4a3924 --- /dev/null +++ b/tests/test1/nc20/eval_test.sh @@ -0,0 +1,187 @@ +#!/bin/bash + +# Define OK and FAILED: +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +############################################################################### +# Checking that the runs have finished without error. # +############################################################################### + +for step in {1..5} +do + echo -n "Checking for equilibration step $step " + + if [ -e eq${step}.log ] + then echo -e "$OK" + else + echo -e "$FAILED" + echo "eq${step}.log not present, run terminated? Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking for production step $step " + + if [ -e dc${step}.log ] + then echo -e "$OK" + else + echo -e "$FAILED" + echo "dc${step}.log not present, run terminated? Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking normal termination in equilibration step $step " + + if grep 'terminated normally' eq${step}.log >& /dev/null + then echo -e "$OK" + else + echo -e "$FAILED" + echo "eq${step}.log did not terminate normally. Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking normal termination in production step $step " + + if grep 'terminated normally' dc${step}.log >& /dev/null + then echo -e "$OK" + else + echo -e "$FAILED" + echo "dc${step}.log did not terminate normally. Aborting test..." + exit 1 + fi +done + +echo -n "Checking initial energy consistency " + +#INIT_QSURR=`sed -n '/Q-atom energies at step 0/,/==/ { /Q-surr./p }' eq1.log` +INIT_QSURR=`sed -n '/Q-atom energies at step 0/,/==/ p' eq1.log | grep "Q-surr"` +INIT_QSURR_BM="Q-surr. 1 1.0000 3.12 139.43" + +if [ "$INIT_QSURR" == "$INIT_QSURR_BM" ] +then echo -e "$OK" +else + echo -e "$FAILED" + echo "Initial Q-surr energy is: $INIT_QSURR" + echo "Should be: $INIT_QSURR_BM" +fi + +############################################################################### +# Testing restart consistency. Checking that the final total potential energy # +# in the preceeding run equals the potential energy in step 0 of the # +# subsequent run. # +# (Need not always be true, but in this case it is.) # +############################################################################### + +sed -n '/Energy summary at step 0/,/==/ p' dc{2..5}.log \ + | grep "SUM" > step0.tmp +sed -n '/FINAL Energy summary/,/==/ p' dc{1..4}.log \ + | grep "SUM" > final.tmp + +step=1 +paste -d' ' final.tmp step0.tmp | tr -s [:blank:] | \ +while read row +do + # Row example: + # --- + # SUM -8317.97 -10355.22 2037.26 SUM -8313.92 -10355.22 2041.30 + # SUM -8284.87 -10338.52 2053.65 SUM -8269.74 -10338.52 2068.78 + # --- ^^^^^^^^^ ^^^^^^^^^ + set $row + previous_pot=$3 + next_pot=$7 + + echo -n "Checking restart energy consistency, production step $step " + + if [ "$previous_pot" == "$next_pot" ] + then echo -e "$OK" + else echo -e "$FAIL" + fi + + (( step++ )) +done + +rm {final,step0}.tmp + +############################################################################### +# Checking ligand-surrounding energies. Produces a plot for gnuplot. There is # +# an upper and lower bound from the benchmark runs of what the energies are # +# expected to be. The further the simulation runs, the more random these # +# energies become. The compilation should reproduce the energies in the # +# first few steps and then fall somewhere in the ball park of the benchmark # +# bounds. (Benchmark bounds were generated from a 'trusted' version of # +# Q by taking the average +/- std dev from ten runs with different random # +# seeds. Hence this is a statistical figure of replicate reproducibility) # +############################################################################### + +echo -n "Checking that benchmark energies are present " + +if [ -e qsurr_benchmark.en ] +then echo -e "$OK" +else + echo -e "$FAILED" + echo "Could not locate benchmark energies. Skipping..." + exit 0 +fi + +echo -n "Extracting ligand-surrounding energies " + +echo '# This Qdyn Benchmark ' > this_qsurr.en +printf "# %10s %10s %10s %10s\n" "el" "vdw" "el" "vdw" >> this_qsurr.en +awk '/^Q-surr./ {printf "%10.2f %10.2f \n",$4,$5}' \ + eq{1..5}.log dc{1..5}.log | cat -n >> this_qsurr.en + +echo -e "$OK" + +echo -n "Preparing Gnuplot file 'energy_benchmark.plot' " + +cat < qsurr.plot +set multiplot layout 2,1 +set style line 1 lt 1 lc 1 lw 1 pt 6 +set style line 2 lt 1 lc 3 lw 1 pt 6 +set style line 3 lt 1 lc 5 lw 1 pt 6 + +set xlabel 'Simulation step' +set ylabel 'VdW energy [kcal/mol]' +set log x +set xrange [1:6000] +plot 'qsurr_benchmark.en' using 1:2 \ + notitle with lines ls 1, \ + 'qsurr_benchmark.en' using 1:3 \ + title 'Benchmark bounds' with lines ls 1, \ + 'this_qsurr.en' using 1:2 \ + title 'The present build' with lines ls 2 + +set ylabel 'El energy [kcal/mol]' +plot 'qsurr_benchmark.en' using 1:4 \ + notitle with lines ls 1, \ + 'qsurr_benchmark.en' using 1:5 \ + title 'Benchmark bounds' with lines ls 1, \ + 'this_qsurr.en' using 1:3 \ + title 'The present build' with lines ls 2 +EOF + +echo -e "$OK" + +echo -n "Checking if Gnuplot is installed on the system " + +if which /sw/bin/gnuplot >& /dev/null +then + echo -e "$OK" + echo "Launching Gnuplot..." + # /sw/bin/gnuplot -persist < qsurr.plot & + gnuplot -persist < qsurr.plot +else + echo -e "$FAILED" + echo "Gnuplot file qsurr.plot written." +fi + +exit 0 diff --git a/tests/test1/nc20/lig_w.fep b/tests/test1/nc20/lig_w.fep new file mode 100644 index 0000000..4434890 --- /dev/null +++ b/tests/test1/nc20/lig_w.fep @@ -0,0 +1,49 @@ +[FEP] +states 1 +[atoms] +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 +19 19 +20 20 +21 21 +22 22 +23 23 +24 24 +25 25 +26 26 +27 27 +28 28 +29 29 +30 30 +31 31 +32 32 +33 33 +34 34 +35 35 +36 36 +37 37 +38 38 +39 39 +40 40 +41 41 +42 42 +43 43 +44 44 +45 45 +46 46 diff --git a/tests/test1/nc20/lig_w.pdb b/tests/test1/nc20/lig_w.pdb new file mode 100644 index 0000000..9222dde --- /dev/null +++ b/tests/test1/nc20/lig_w.pdb @@ -0,0 +1,3397 @@ +ATOM 1 N1 LIG 1 14.157 4.397 -0.972 +ATOM 2 C2 LIG 1 12.973 3.895 -1.402 +ATOM 3 C3 LIG 1 12.074 4.946 -1.543 +ATOM 4 C4 LIG 1 12.746 6.108 -1.192 +ATOM 5 C5 LIG 1 12.105 7.355 -1.227 +ATOM 6 C6 LIG 1 10.756 7.400 -1.631 +ATOM 7 C7 LIG 1 10.052 6.221 -1.995 +ATOM 8 C8 LIG 1 10.729 4.976 -1.946 +ATOM 9 C9 LIG 1 8.695 6.291 -2.397 +ATOM 10 O10 LIG 1 8.016 7.299 -2.088 +ATOM 11 N11 LIG 1 8.149 5.289 -3.141 +ATOM 12 C12 LIG 1 6.874 5.218 -3.607 +ATOM 13 C13 LIG 1 6.681 4.675 -4.889 +ATOM 14 C14 LIG 1 5.389 4.539 -5.442 +ATOM 15 C15 LIG 1 4.282 4.952 -4.668 +ATOM 16 C16 LIG 1 4.442 5.486 -3.370 +ATOM 17 C17 LIG 1 5.749 5.607 -2.852 +ATOM 18 C18 LIG 1 3.319 5.883 -2.605 +ATOM 19 O19 LIG 1 3.444 6.326 -1.440 +ATOM 20 C20 LIG 1 5.210 3.999 -6.738 +ATOM 21 O21 LIG 1 4.072 3.873 -7.244 +ATOM 22 C22 LIG 1 14.042 5.744 -0.844 +ATOM 23 O23 LIG 1 14.950 6.527 -0.489 +ATOM 24 O24 LIG 1 12.725 2.689 -1.627 +ATOM 25 C25 LIG 1 15.341 3.637 -0.718 +ATOM 26 C26 LIG 1 15.683 3.612 0.718 +ATOM 27 C27 LIG 1 16.878 4.182 1.197 +ATOM 28 N28 LIG 1 17.169 4.142 2.522 +ATOM 29 C29 LIG 1 16.348 3.567 3.435 +ATOM 30 C30 LIG 1 15.143 2.982 3.016 +ATOM 31 C31 LIG 1 14.817 3.008 1.650 +ATOM 32 H32 LIG 1 12.602 8.209 -0.968 +ATOM 33 H33 LIG 1 10.285 8.306 -1.659 +ATOM 34 H34 LIG 1 10.256 4.105 -2.193 +ATOM 35 H35 LIG 1 8.744 4.571 -3.405 +ATOM 36 H36 LIG 1 7.497 4.379 -5.429 +ATOM 37 H37 LIG 1 3.340 4.859 -5.056 +ATOM 38 H38 LIG 1 5.887 5.978 -1.910 +ATOM 39 H39 LIG 1 15.207 2.606 -1.054 +ATOM 40 H40 LIG 1 16.159 4.068 -1.300 +ATOM 41 H41 LIG 1 17.529 4.630 0.551 +ATOM 42 H42 LIG 1 16.606 3.559 4.422 +ATOM 43 H43 LIG 1 14.515 2.546 3.691 +ATOM 44 H44 LIG 1 13.944 2.586 1.333 +ATOM 45 O45 LIG 1 2.153 5.803 -3.060 +ATOM 46 O46 LIG 1 6.186 3.623 -7.431 +ATOM 47 O HOH 2 -8.701 -1.220 -5.113 +ATOM 48 H1 HOH 2 -7.921 -1.477 -4.621 +ATOM 49 H2 HOH 2 -8.875 -1.962 -5.692 +ATOM 50 O HOH 3 -8.701 -1.220 -2.011 +ATOM 51 H1 HOH 3 -8.335 -1.836 -2.645 +ATOM 52 H2 HOH 3 -8.343 -1.500 -1.169 +ATOM 53 O HOH 4 -8.701 -1.220 1.091 +ATOM 54 H1 HOH 4 -8.866 -0.818 1.944 +ATOM 55 H2 HOH 4 -9.502 -1.059 0.592 +ATOM 56 O HOH 5 -8.701 1.882 -8.215 +ATOM 57 H1 HOH 5 -8.761 2.505 -7.491 +ATOM 58 H2 HOH 5 -7.944 1.338 -8.002 +ATOM 59 O HOH 6 -8.701 1.882 -5.113 +ATOM 60 H1 HOH 6 -9.001 2.598 -5.674 +ATOM 61 H2 HOH 6 -8.343 1.235 -5.720 +ATOM 62 O HOH 7 -8.701 1.882 -2.011 +ATOM 63 H1 HOH 7 -8.297 1.783 -1.149 +ATOM 64 H2 HOH 7 -8.312 1.186 -2.540 +ATOM 65 O HOH 8 -8.701 1.882 1.091 +ATOM 66 H1 HOH 8 -9.140 2.466 1.709 +ATOM 67 H2 HOH 8 -8.290 1.216 1.641 +ATOM 68 O HOH 9 -8.701 1.882 4.193 +ATOM 69 H1 HOH 9 -8.326 1.514 3.394 +ATOM 70 H2 HOH 9 -9.419 2.436 3.888 +ATOM 71 O HOH 10 -8.701 4.984 -8.215 +ATOM 72 H1 HOH 10 -9.434 4.372 -8.288 +ATOM 73 H2 HOH 10 -9.030 5.798 -8.595 +ATOM 74 O HOH 11 -8.701 4.984 -5.113 +ATOM 75 H1 HOH 11 -8.017 4.628 -5.679 +ATOM 76 H2 HOH 11 -8.276 5.702 -4.645 +ATOM 77 O HOH 12 -8.701 4.984 -2.011 +ATOM 78 H1 HOH 12 -8.862 5.851 -1.640 +ATOM 79 H2 HOH 12 -9.536 4.735 -2.408 +ATOM 80 O HOH 13 -8.701 4.984 1.091 +ATOM 81 H1 HOH 13 -9.081 4.201 0.693 +ATOM 82 H2 HOH 13 -8.183 5.381 0.391 +ATOM 83 O HOH 14 -8.701 4.984 4.193 +ATOM 84 H1 HOH 14 -8.264 4.729 5.005 +ATOM 85 H2 HOH 14 -9.593 5.208 4.460 +ATOM 86 O HOH 15 -8.701 8.086 -8.215 +ATOM 87 H1 HOH 15 -9.544 7.972 -8.655 +ATOM 88 H2 HOH 15 -8.082 7.590 -8.750 +ATOM 89 O HOH 16 -8.701 8.086 -5.113 +ATOM 90 H1 HOH 16 -9.056 8.553 -5.869 +ATOM 91 H2 HOH 16 -7.798 8.394 -5.042 +ATOM 92 O HOH 17 -8.701 8.086 -2.011 +ATOM 93 H1 HOH 17 -8.106 8.343 -2.715 +ATOM 94 H2 HOH 17 -8.594 8.765 -1.346 +ATOM 95 O HOH 18 -8.701 8.086 1.091 +ATOM 96 H1 HOH 18 -8.313 7.556 0.395 +ATOM 97 H2 HOH 18 -9.641 8.073 0.907 +ATOM 98 O HOH 19 -8.701 8.086 4.193 +ATOM 99 H1 HOH 19 -8.070 8.657 3.756 +ATOM 100 H2 HOH 19 -8.398 7.199 4.000 +ATOM 101 O HOH 20 -8.701 11.188 -5.113 +ATOM 102 H1 HOH 20 -7.987 11.816 -5.216 +ATOM 103 H2 HOH 20 -9.366 11.661 -4.612 +ATOM 104 O HOH 21 -8.701 11.188 -2.011 +ATOM 105 H1 HOH 21 -8.853 10.967 -1.092 +ATOM 106 H2 HOH 21 -9.578 11.254 -2.389 +ATOM 107 O HOH 22 -8.701 11.188 1.091 +ATOM 108 H1 HOH 22 -8.024 10.557 1.333 +ATOM 109 H2 HOH 22 -9.320 10.685 0.562 +ATOM 110 O HOH 23 -5.599 -7.424 -2.011 +ATOM 111 H1 HOH 23 -4.994 -6.732 -2.275 +ATOM 112 H2 HOH 23 -5.934 -7.778 -2.835 +ATOM 113 O HOH 24 -5.599 -4.322 -8.215 +ATOM 114 H1 HOH 24 -5.074 -4.723 -7.523 +ATOM 115 H2 HOH 24 -5.205 -4.637 -9.028 +ATOM 116 O HOH 25 -5.599 -4.322 -5.113 +ATOM 117 H1 HOH 25 -6.116 -3.946 -4.400 +ATOM 118 H2 HOH 25 -6.064 -4.062 -5.908 +ATOM 119 O HOH 26 -5.599 -4.322 -2.011 +ATOM 120 H1 HOH 26 -5.032 -4.807 -1.412 +ATOM 121 H2 HOH 26 -4.998 -3.799 -2.540 +ATOM 122 O HOH 27 -5.599 -4.322 1.091 +ATOM 123 H1 HOH 27 -5.397 -3.708 0.386 +ATOM 124 H2 HOH 27 -6.270 -4.898 0.723 +ATOM 125 O HOH 28 -5.599 -4.322 4.193 +ATOM 126 H1 HOH 28 -4.827 -4.358 4.757 +ATOM 127 H2 HOH 28 -6.065 -3.535 4.474 +ATOM 128 O HOH 29 -5.599 -1.220 -11.317 +ATOM 129 H1 HOH 29 -6.199 -1.901 -11.014 +ATOM 130 H2 HOH 29 -6.073 -0.401 -11.173 +ATOM 131 O HOH 30 -5.599 -1.220 -8.215 +ATOM 132 H1 HOH 30 -5.765 -1.136 -7.276 +ATOM 133 H2 HOH 30 -5.314 -2.126 -8.329 +ATOM 134 O HOH 31 -5.599 -1.220 -5.113 +ATOM 135 H1 HOH 31 -6.452 -0.889 -5.395 +ATOM 136 H2 HOH 31 -5.806 -1.938 -4.515 +ATOM 137 O HOH 32 -5.599 -1.220 -2.011 +ATOM 138 H1 HOH 32 -5.648 -0.408 -1.507 +ATOM 139 H2 HOH 32 -6.133 -1.053 -2.787 +ATOM 140 O HOH 33 -5.599 -1.220 1.091 +ATOM 141 H1 HOH 33 -5.246 -1.931 1.626 +ATOM 142 H2 HOH 33 -5.162 -1.317 0.246 +ATOM 143 O HOH 34 -5.599 -1.220 4.193 +ATOM 144 H1 HOH 34 -5.055 -1.920 3.833 +ATOM 145 H2 HOH 34 -5.029 -0.769 4.815 +ATOM 146 O HOH 35 -5.599 -1.220 7.295 +ATOM 147 H1 HOH 35 -5.791 -1.920 6.672 +ATOM 148 H2 HOH 35 -4.941 -1.594 7.880 +ATOM 149 O HOH 36 -5.599 1.882 -11.317 +ATOM 150 H1 HOH 36 -5.292 2.629 -10.805 +ATOM 151 H2 HOH 36 -5.516 2.165 -12.228 +ATOM 152 O HOH 37 -5.599 1.882 -8.215 +ATOM 153 H1 HOH 37 -5.766 1.300 -7.474 +ATOM 154 H2 HOH 37 -6.469 2.155 -8.506 +ATOM 155 O HOH 38 -5.599 1.882 -5.113 +ATOM 156 H1 HOH 38 -6.203 2.449 -4.633 +ATOM 157 H2 HOH 38 -4.737 2.269 -4.964 +ATOM 158 O HOH 39 -5.599 1.882 -2.011 +ATOM 159 H1 HOH 39 -5.584 1.179 -1.362 +ATOM 160 H2 HOH 39 -4.699 1.931 -2.333 +ATOM 161 O HOH 40 -5.599 1.882 1.091 +ATOM 162 H1 HOH 40 -6.090 1.445 0.395 +ATOM 163 H2 HOH 40 -6.131 2.644 1.318 +ATOM 164 O HOH 41 -5.599 1.882 4.193 +ATOM 165 H1 HOH 41 -5.011 2.327 3.584 +ATOM 166 H2 HOH 41 -6.423 1.797 3.713 +ATOM 167 O HOH 42 -5.599 1.882 7.295 +ATOM 168 H1 HOH 42 -5.865 2.437 6.562 +ATOM 169 H2 HOH 42 -6.208 1.144 7.270 +ATOM 170 O HOH 43 -5.599 4.984 -14.419 +ATOM 171 H1 HOH 43 -4.919 4.520 -13.932 +ATOM 172 H2 HOH 43 -5.767 5.773 -13.905 +ATOM 173 O HOH 44 -5.599 4.984 -11.317 +ATOM 174 H1 HOH 44 -6.037 5.824 -11.181 +ATOM 175 H2 HOH 44 -5.685 4.819 -12.256 +ATOM 176 O HOH 45 -5.599 4.984 -8.215 +ATOM 177 H1 HOH 45 -5.559 5.916 -8.428 +ATOM 178 H2 HOH 45 -5.972 4.955 -7.334 +ATOM 179 O HOH 46 -5.599 4.984 -5.113 +ATOM 180 H1 HOH 46 -6.331 4.921 -4.500 +ATOM 181 H2 HOH 46 -5.387 5.917 -5.138 +ATOM 182 O HOH 47 -5.599 4.984 -2.011 +ATOM 183 H1 HOH 47 -5.033 4.229 -2.167 +ATOM 184 H2 HOH 47 -6.484 4.619 -1.984 +ATOM 185 O HOH 48 -5.599 4.984 1.091 +ATOM 186 H1 HOH 48 -5.962 5.699 1.613 +ATOM 187 H2 HOH 48 -5.794 4.195 1.597 +ATOM 188 O HOH 49 -5.599 4.984 4.193 +ATOM 189 H1 HOH 49 -5.606 4.148 4.660 +ATOM 190 H2 HOH 49 -4.981 4.853 3.475 +ATOM 191 O HOH 50 -5.599 4.984 7.295 +ATOM 192 H1 HOH 50 -5.197 5.637 6.723 +ATOM 193 H2 HOH 50 -4.894 4.712 7.882 +ATOM 194 O HOH 51 -5.599 4.984 10.397 +ATOM 195 H1 HOH 51 -5.309 4.664 9.543 +ATOM 196 H2 HOH 51 -5.139 4.432 11.030 +ATOM 197 O HOH 52 -5.599 8.086 -11.317 +ATOM 198 H1 HOH 52 -6.407 7.966 -11.816 +ATOM 199 H2 HOH 52 -5.122 7.265 -11.432 +ATOM 200 O HOH 53 -5.599 8.086 -8.215 +ATOM 201 H1 HOH 53 -5.785 7.147 -8.197 +ATOM 202 H2 HOH 53 -6.124 8.419 -8.943 +ATOM 203 O HOH 54 -5.599 8.086 -5.113 +ATOM 204 H1 HOH 54 -6.422 8.314 -5.545 +ATOM 205 H2 HOH 54 -5.419 7.191 -5.398 +ATOM 206 O HOH 55 -5.599 8.086 -2.011 +ATOM 207 H1 HOH 55 -5.939 8.782 -1.449 +ATOM 208 H2 HOH 55 -6.321 7.462 -2.083 +ATOM 209 O HOH 56 -5.599 8.086 1.091 +ATOM 210 H1 HOH 56 -5.410 8.879 1.593 +ATOM 211 H2 HOH 56 -5.417 8.328 0.183 +ATOM 212 O HOH 57 -5.599 8.086 4.193 +ATOM 213 H1 HOH 57 -4.923 7.544 3.788 +ATOM 214 H2 HOH 57 -6.424 7.679 3.928 +ATOM 215 O HOH 58 -5.599 8.086 7.295 +ATOM 216 H1 HOH 58 -6.012 7.787 6.485 +ATOM 217 H2 HOH 58 -5.970 8.955 7.447 +ATOM 218 O HOH 59 -5.599 11.188 -11.317 +ATOM 219 H1 HOH 59 -6.313 10.856 -11.862 +ATOM 220 H2 HOH 59 -5.125 10.405 -11.040 +ATOM 221 O HOH 60 -5.599 11.188 -8.215 +ATOM 222 H1 HOH 60 -6.106 11.293 -7.410 +ATOM 223 H2 HOH 60 -6.189 11.481 -8.909 +ATOM 224 O HOH 61 -5.599 11.188 -5.113 +ATOM 225 H1 HOH 61 -6.189 10.751 -5.727 +ATOM 226 H2 HOH 61 -5.083 10.479 -4.731 +ATOM 227 O HOH 62 -5.599 11.188 -2.011 +ATOM 228 H1 HOH 62 -5.022 10.586 -2.480 +ATOM 229 H2 HOH 62 -6.481 10.865 -2.193 +ATOM 230 O HOH 63 -5.599 11.188 1.091 +ATOM 231 H1 HOH 63 -6.429 10.956 1.508 +ATOM 232 H2 HOH 63 -5.492 12.121 1.275 +ATOM 233 O HOH 64 -5.599 11.188 4.193 +ATOM 234 H1 HOH 64 -5.107 11.984 3.992 +ATOM 235 H2 HOH 64 -5.566 11.120 5.147 +ATOM 236 O HOH 65 -5.599 11.188 7.295 +ATOM 237 H1 HOH 65 -5.171 11.873 6.783 +ATOM 238 H2 HOH 65 -5.846 11.619 8.113 +ATOM 239 O HOH 66 -5.599 14.290 -8.215 +ATOM 240 H1 HOH 66 -4.741 14.710 -8.168 +ATOM 241 H2 HOH 66 -6.179 14.874 -7.727 +ATOM 242 O HOH 67 -5.599 14.290 -5.113 +ATOM 243 H1 HOH 67 -4.989 13.740 -5.604 +ATOM 244 H2 HOH 67 -5.049 14.757 -4.484 +ATOM 245 O HOH 68 -5.599 14.290 -2.011 +ATOM 246 H1 HOH 68 -5.027 14.881 -1.522 +ATOM 247 H2 HOH 68 -5.721 14.719 -2.858 +ATOM 248 O HOH 69 -5.599 14.290 1.091 +ATOM 249 H1 HOH 69 -5.154 14.298 0.244 +ATOM 250 H2 HOH 69 -6.510 14.499 0.885 +ATOM 251 O HOH 70 -5.599 14.290 4.193 +ATOM 252 H1 HOH 70 -6.354 13.896 3.757 +ATOM 253 H2 HOH 70 -4.847 13.801 3.861 +ATOM 254 O HOH 71 -5.599 17.392 -2.011 +ATOM 255 H1 HOH 71 -5.243 18.235 -2.293 +ATOM 256 H2 HOH 71 -5.762 17.502 -1.074 +ATOM 257 O HOH 72 -2.497 -10.526 -2.011 +ATOM 258 H1 HOH 72 -2.383 -9.937 -1.266 +ATOM 259 H2 HOH 72 -2.759 -11.359 -1.620 +ATOM 260 O HOH 73 -2.497 -7.424 -11.317 +ATOM 261 H1 HOH 73 -3.180 -7.892 -11.798 +ATOM 262 H2 HOH 73 -1.683 -7.851 -11.582 +ATOM 263 O HOH 74 -2.497 -7.424 -8.215 +ATOM 264 H1 HOH 74 -1.587 -7.663 -8.390 +ATOM 265 H2 HOH 74 -2.468 -6.970 -7.374 +ATOM 266 O HOH 75 -2.497 -7.424 -5.113 +ATOM 267 H1 HOH 75 -3.078 -7.166 -4.398 +ATOM 268 H2 HOH 75 -3.075 -7.839 -5.753 +ATOM 269 O HOH 76 -2.497 -7.424 -2.011 +ATOM 270 H1 HOH 76 -3.231 -7.839 -2.465 +ATOM 271 H2 HOH 76 -2.895 -6.705 -1.520 +ATOM 272 O HOH 77 -2.497 -7.424 1.091 +ATOM 273 H1 HOH 77 -2.690 -7.074 0.221 +ATOM 274 H2 HOH 77 -2.930 -8.278 1.107 +ATOM 275 O HOH 78 -2.497 -7.424 4.193 +ATOM 276 H1 HOH 78 -2.994 -8.053 4.716 +ATOM 277 H2 HOH 78 -3.043 -6.638 4.180 +ATOM 278 O HOH 79 -2.497 -7.424 7.295 +ATOM 279 H1 HOH 79 -2.769 -6.567 7.622 +ATOM 280 H2 HOH 79 -1.618 -7.549 7.652 +ATOM 281 O HOH 80 -2.497 -4.322 -14.419 +ATOM 282 H1 HOH 80 -1.777 -3.768 -14.120 +ATOM 283 H2 HOH 80 -3.212 -4.136 -13.811 +ATOM 284 O HOH 81 -2.497 -4.322 -11.317 +ATOM 285 H1 HOH 81 -2.279 -3.840 -10.520 +ATOM 286 H2 HOH 81 -3.454 -4.315 -11.347 +ATOM 287 O HOH 82 -2.497 -4.322 -8.215 +ATOM 288 H1 HOH 82 -2.264 -3.946 -7.367 +ATOM 289 H2 HOH 82 -1.703 -4.236 -8.742 +ATOM 290 O HOH 83 -2.497 -4.322 -5.113 +ATOM 291 H1 HOH 83 -1.640 -4.518 -5.490 +ATOM 292 H2 HOH 83 -2.592 -4.946 -4.394 +ATOM 293 O HOH 84 -2.497 -4.322 -2.011 +ATOM 294 H1 HOH 84 -3.397 -4.576 -1.806 +ATOM 295 H2 HOH 84 -2.156 -3.966 -1.191 +ATOM 296 O HOH 85 -2.497 -4.322 1.091 +ATOM 297 H1 HOH 85 -2.124 -4.361 1.972 +ATOM 298 H2 HOH 85 -2.592 -5.238 0.830 +ATOM 299 O HOH 86 -2.497 -4.322 4.193 +ATOM 300 H1 HOH 86 -1.745 -4.779 3.818 +ATOM 301 H2 HOH 86 -2.131 -3.807 4.912 +ATOM 302 O HOH 87 -2.497 -4.322 7.295 +ATOM 303 H1 HOH 87 -3.054 -3.545 7.334 +ATOM 304 H2 HOH 87 -1.690 -4.019 6.881 +ATOM 305 O HOH 88 -2.497 -4.322 10.397 +ATOM 306 H1 HOH 88 -3.007 -4.881 10.984 +ATOM 307 H2 HOH 88 -1.621 -4.308 10.781 +ATOM 308 O HOH 89 -2.497 -1.220 -14.419 +ATOM 309 H1 HOH 89 -2.369 -0.628 -13.679 +ATOM 310 H2 HOH 89 -3.364 -1.600 -14.275 +ATOM 311 O HOH 90 -2.497 -1.220 -11.317 +ATOM 312 H1 HOH 90 -2.840 -1.864 -10.698 +ATOM 313 H2 HOH 90 -1.878 -0.701 -10.805 +ATOM 314 O HOH 91 -2.497 -1.220 -8.215 +ATOM 315 H1 HOH 91 -1.947 -0.711 -8.811 +ATOM 316 H2 HOH 91 -2.071 -2.076 -8.167 +ATOM 317 O HOH 92 -2.497 -1.220 -5.113 +ATOM 318 H1 HOH 92 -1.836 -1.627 -4.554 +ATOM 319 H2 HOH 92 -3.171 -1.892 -5.215 +ATOM 320 O HOH 93 -2.497 -1.220 -2.011 +ATOM 321 H1 HOH 93 -1.806 -1.710 -2.457 +ATOM 322 H2 HOH 93 -2.037 -0.515 -1.557 +ATOM 323 O HOH 94 -2.497 -1.220 1.091 +ATOM 324 H1 HOH 94 -2.141 -1.611 0.294 +ATOM 325 H2 HOH 94 -1.727 -0.986 1.608 +ATOM 326 O HOH 95 -2.497 -1.220 4.193 +ATOM 327 H1 HOH 95 -2.519 -0.290 4.418 +ATOM 328 H2 HOH 95 -2.436 -1.670 5.036 +ATOM 329 O HOH 96 -2.497 -1.220 7.295 +ATOM 330 H1 HOH 96 -1.949 -1.850 7.763 +ATOM 331 H2 HOH 96 -3.119 -1.759 6.807 +ATOM 332 O HOH 97 -2.497 -1.220 10.397 +ATOM 333 H1 HOH 97 -2.258 -1.946 10.973 +ATOM 334 H2 HOH 97 -1.661 -0.884 10.075 +ATOM 335 O HOH 98 -2.497 1.882 -14.419 +ATOM 336 H1 HOH 98 -2.200 1.416 -13.638 +ATOM 337 H2 HOH 98 -3.451 1.888 -14.346 +ATOM 338 O HOH 99 -2.497 1.882 -11.317 +ATOM 339 H1 HOH 99 -1.644 1.458 -11.223 +ATOM 340 H2 HOH 99 -3.096 1.330 -10.814 +ATOM 341 O HOH 100 -2.497 1.882 -8.215 +ATOM 342 H1 HOH 100 -2.090 1.341 -7.539 +ATOM 343 H2 HOH 100 -3.104 1.291 -8.662 +ATOM 344 O HOH 101 -2.497 1.882 -5.113 +ATOM 345 H1 HOH 101 -2.937 1.045 -5.263 +ATOM 346 H2 HOH 101 -1.597 1.644 -4.893 +ATOM 347 O HOH 102 -2.497 1.882 -2.011 +ATOM 348 H1 HOH 102 -2.397 2.644 -1.441 +ATOM 349 H2 HOH 102 -2.833 1.194 -1.436 +ATOM 350 O HOH 103 -2.497 1.882 1.091 +ATOM 351 H1 HOH 103 -2.924 1.076 0.801 +ATOM 352 H2 HOH 103 -1.805 1.588 1.682 +ATOM 353 O HOH 104 -2.497 1.882 4.193 +ATOM 354 H1 HOH 104 -2.592 2.378 3.380 +ATOM 355 H2 HOH 104 -2.302 0.990 3.908 +ATOM 356 O HOH 105 -2.497 1.882 7.295 +ATOM 357 H1 HOH 105 -3.394 1.571 7.420 +ATOM 358 H2 HOH 105 -1.975 1.359 7.903 +ATOM 359 O HOH 106 -2.497 1.882 10.397 +ATOM 360 H1 HOH 106 -2.240 2.802 10.453 +ATOM 361 H2 HOH 106 -1.703 1.427 10.118 +ATOM 362 O HOH 107 -2.497 4.984 -17.521 +ATOM 363 H1 HOH 107 -1.879 5.633 -17.856 +ATOM 364 H2 HOH 107 -2.237 4.165 -17.943 +ATOM 365 O HOH 108 -2.497 4.984 -14.419 +ATOM 366 H1 HOH 108 -2.144 4.932 -15.307 +ATOM 367 H2 HOH 108 -2.756 5.900 -14.317 +ATOM 368 O HOH 109 -2.497 4.984 -11.317 +ATOM 369 H1 HOH 109 -3.298 5.255 -10.869 +ATOM 370 H2 HOH 109 -2.755 4.215 -11.825 +ATOM 371 O HOH 110 -2.497 4.984 -8.215 +ATOM 372 H1 HOH 110 -2.108 5.505 -7.513 +ATOM 373 H2 HOH 110 -2.788 4.180 -7.785 +ATOM 374 O HOH 111 -2.497 4.984 -5.113 +ATOM 375 H1 HOH 111 -2.671 4.113 -5.470 +ATOM 376 H2 HOH 111 -3.053 5.569 -5.628 +ATOM 377 O HOH 112 -2.497 4.984 -2.011 +ATOM 378 H1 HOH 112 -1.796 4.527 -2.476 +ATOM 379 H2 HOH 112 -2.523 5.853 -2.411 +ATOM 380 O HOH 113 -2.497 4.984 1.091 +ATOM 381 H1 HOH 113 -2.532 5.859 0.705 +ATOM 382 H2 HOH 113 -2.989 5.063 1.908 +ATOM 383 O HOH 114 -2.497 4.984 4.193 +ATOM 384 H1 HOH 114 -2.109 5.610 4.803 +ATOM 385 H2 HOH 114 -1.797 4.791 3.570 +ATOM 386 O HOH 115 -2.497 4.984 7.295 +ATOM 387 H1 HOH 115 -3.009 4.378 7.831 +ATOM 388 H2 HOH 115 -1.995 4.420 6.708 +ATOM 389 O HOH 116 -2.497 4.984 10.397 +ATOM 390 H1 HOH 116 -1.747 4.674 10.904 +ATOM 391 H2 HOH 116 -3.210 4.393 10.639 +ATOM 392 O HOH 117 -2.497 4.984 13.499 +ATOM 393 H1 HOH 117 -3.232 4.753 14.067 +ATOM 394 H2 HOH 117 -2.649 5.901 13.271 +ATOM 395 O HOH 118 -2.497 8.086 -14.419 +ATOM 396 H1 HOH 118 -2.944 7.926 -15.250 +ATOM 397 H2 HOH 118 -2.490 7.234 -13.983 +ATOM 398 O HOH 119 -2.497 8.086 -11.317 +ATOM 399 H1 HOH 119 -2.420 9.036 -11.405 +ATOM 400 H2 HOH 119 -1.896 7.735 -11.973 +ATOM 401 O HOH 120 -2.497 8.086 -8.215 +ATOM 402 H1 HOH 120 -1.831 7.620 -7.711 +ATOM 403 H2 HOH 120 -2.806 8.774 -7.626 +ATOM 404 O HOH 121 -2.497 8.086 -5.113 +ATOM 405 H1 HOH 121 -3.310 8.492 -4.813 +ATOM 406 H2 HOH 121 -2.301 7.424 -4.451 +ATOM 407 O HOH 122 -2.497 8.086 -2.011 +ATOM 408 H1 HOH 122 -2.479 7.132 -2.088 +ATOM 409 H2 HOH 122 -2.757 8.248 -1.104 +ATOM 410 O HOH 123 -2.497 8.086 1.091 +ATOM 411 H1 HOH 123 -1.961 7.861 1.851 +ATOM 412 H2 HOH 123 -1.865 8.314 0.410 +ATOM 413 O HOH 124 -2.497 8.086 4.193 +ATOM 414 H1 HOH 124 -1.897 8.827 4.116 +ATOM 415 H2 HOH 124 -3.119 8.205 3.475 +ATOM 416 O HOH 125 -2.497 8.086 7.295 +ATOM 417 H1 HOH 125 -3.005 8.893 7.374 +ATOM 418 H2 HOH 125 -1.933 8.230 6.536 +ATOM 419 O HOH 126 -2.497 8.086 10.397 +ATOM 420 H1 HOH 126 -1.656 8.518 10.546 +ATOM 421 H2 HOH 126 -2.378 7.202 10.743 +ATOM 422 O HOH 127 -2.497 11.188 -14.419 +ATOM 423 H1 HOH 127 -2.945 11.667 -15.116 +ATOM 424 H2 HOH 127 -2.621 11.729 -13.639 +ATOM 425 O HOH 128 -2.497 11.188 -11.317 +ATOM 426 H1 HOH 128 -2.100 10.320 -11.248 +ATOM 427 H2 HOH 128 -1.815 11.789 -11.018 +ATOM 428 O HOH 129 -2.497 11.188 -8.215 +ATOM 429 H1 HOH 129 -1.923 11.527 -7.529 +ATOM 430 H2 HOH 129 -2.754 10.320 -7.906 +ATOM 431 O HOH 130 -2.497 11.188 -5.113 +ATOM 432 H1 HOH 130 -2.522 10.299 -4.760 +ATOM 433 H2 HOH 130 -1.985 11.686 -4.476 +ATOM 434 O HOH 131 -2.497 11.188 -2.011 +ATOM 435 H1 HOH 131 -3.066 11.679 -1.417 +ATOM 436 H2 HOH 131 -1.914 10.697 -1.433 +ATOM 437 O HOH 132 -2.497 11.188 1.091 +ATOM 438 H1 HOH 132 -2.362 11.550 1.967 +ATOM 439 H2 HOH 132 -1.614 11.066 0.744 +ATOM 440 O HOH 133 -2.497 11.188 4.193 +ATOM 441 H1 HOH 133 -3.044 10.678 3.596 +ATOM 442 H2 HOH 133 -1.700 10.668 4.294 +ATOM 443 O HOH 134 -2.497 11.188 7.295 +ATOM 444 H1 HOH 134 -2.219 11.329 8.200 +ATOM 445 H2 HOH 134 -3.077 10.428 7.338 +ATOM 446 O HOH 135 -2.497 11.188 10.397 +ATOM 447 H1 HOH 135 -1.560 11.353 10.495 +ATOM 448 H2 HOH 135 -2.580 10.778 9.537 +ATOM 449 O HOH 136 -2.497 14.290 -14.419 +ATOM 450 H1 HOH 136 -1.797 14.028 -13.822 +ATOM 451 H2 HOH 136 -3.300 14.176 -13.911 +ATOM 452 O HOH 137 -2.497 14.290 -11.317 +ATOM 453 H1 HOH 137 -2.352 14.337 -10.372 +ATOM 454 H2 HOH 137 -1.734 14.724 -11.699 +ATOM 455 O HOH 138 -2.497 14.290 -8.215 +ATOM 456 H1 HOH 138 -3.009 13.633 -7.744 +ATOM 457 H2 HOH 138 -2.916 14.351 -9.073 +ATOM 458 O HOH 139 -2.497 14.290 -5.113 +ATOM 459 H1 HOH 139 -1.956 14.329 -4.325 +ATOM 460 H2 HOH 139 -2.208 13.497 -5.563 +ATOM 461 O HOH 140 -2.497 14.290 -2.011 +ATOM 462 H1 HOH 140 -3.425 14.494 -2.130 +ATOM 463 H2 HOH 140 -2.271 14.684 -1.169 +ATOM 464 O HOH 141 -2.497 14.290 1.091 +ATOM 465 H1 HOH 141 -1.787 13.650 1.053 +ATOM 466 H2 HOH 141 -2.787 14.274 2.003 +ATOM 467 O HOH 142 -2.497 14.290 4.193 +ATOM 468 H1 HOH 142 -3.178 14.019 3.577 +ATOM 469 H2 HOH 142 -2.536 13.640 4.895 +ATOM 470 O HOH 143 -2.497 14.290 7.295 +ATOM 471 H1 HOH 143 -3.270 14.442 7.839 +ATOM 472 H2 HOH 143 -2.169 15.166 7.093 +ATOM 473 O HOH 144 -2.497 14.290 10.397 +ATOM 474 H1 HOH 144 -1.558 14.328 10.216 +ATOM 475 H2 HOH 144 -2.570 13.728 11.168 +ATOM 476 O HOH 145 -2.497 17.392 -11.317 +ATOM 477 H1 HOH 145 -1.575 17.536 -11.528 +ATOM 478 H2 HOH 145 -2.483 16.753 -10.606 +ATOM 479 O HOH 146 -2.497 17.392 -8.215 +ATOM 480 H1 HOH 146 -1.774 16.774 -8.319 +ATOM 481 H2 HOH 146 -2.761 17.301 -7.300 +ATOM 482 O HOH 147 -2.497 17.392 -5.113 +ATOM 483 H1 HOH 147 -1.800 17.844 -5.589 +ATOM 484 H2 HOH 147 -2.161 17.303 -4.222 +ATOM 485 O HOH 148 -2.497 17.392 -2.011 +ATOM 486 H1 HOH 148 -2.619 17.128 -1.099 +ATOM 487 H2 HOH 148 -2.323 18.332 -1.967 +ATOM 488 O HOH 149 -2.497 17.392 1.091 +ATOM 489 H1 HOH 149 -2.916 16.811 1.726 +ATOM 490 H2 HOH 149 -1.944 16.815 0.565 +ATOM 491 O HOH 150 -2.497 17.392 4.193 +ATOM 492 H1 HOH 150 -3.336 17.428 3.734 +ATOM 493 H2 HOH 150 -2.056 16.626 3.827 +ATOM 494 O HOH 151 -2.497 17.392 7.295 +ATOM 495 H1 HOH 151 -1.892 18.110 7.110 +ATOM 496 H2 HOH 151 -2.929 17.647 8.110 +ATOM 497 O HOH 152 -2.497 20.494 -2.011 +ATOM 498 H1 HOH 152 -1.860 21.004 -2.511 +ATOM 499 H2 HOH 152 -3.337 20.685 -2.429 +ATOM 500 O HOH 153 0.605 -10.526 -8.215 +ATOM 501 H1 HOH 153 0.344 -9.806 -7.642 +ATOM 502 H2 HOH 153 0.025 -10.452 -8.973 +ATOM 503 O HOH 154 0.605 -10.526 -5.113 +ATOM 504 H1 HOH 154 0.175 -10.915 -4.352 +ATOM 505 H2 HOH 154 0.271 -9.630 -5.145 +ATOM 506 O HOH 155 0.605 -10.526 -2.011 +ATOM 507 H1 HOH 155 0.870 -11.377 -1.663 +ATOM 508 H2 HOH 155 1.404 -10.162 -2.390 +ATOM 509 O HOH 156 0.605 -10.526 1.091 +ATOM 510 H1 HOH 156 0.606 -11.418 1.438 +ATOM 511 H2 HOH 156 0.290 -10.619 0.192 +ATOM 512 O HOH 157 0.605 -10.526 4.193 +ATOM 513 H1 HOH 157 0.999 -11.156 4.797 +ATOM 514 H2 HOH 157 -0.263 -10.354 4.558 +ATOM 515 O HOH 158 0.605 -7.424 -14.419 +ATOM 516 H1 HOH 158 1.058 -8.020 -15.016 +ATOM 517 H2 HOH 158 0.216 -7.997 -13.758 +ATOM 518 O HOH 159 0.605 -7.424 -11.317 +ATOM 519 H1 HOH 159 0.695 -6.860 -10.549 +ATOM 520 H2 HOH 159 -0.120 -7.042 -11.811 +ATOM 521 O HOH 160 0.605 -7.424 -8.215 +ATOM 522 H1 HOH 160 1.016 -7.078 -7.424 +ATOM 523 H2 HOH 160 0.008 -6.731 -8.498 +ATOM 524 O HOH 161 0.605 -7.424 -5.113 +ATOM 525 H1 HOH 161 -0.325 -7.243 -4.976 +ATOM 526 H2 HOH 161 0.851 -7.984 -4.377 +ATOM 527 O HOH 162 0.605 -7.424 -2.011 +ATOM 528 H1 HOH 162 0.805 -8.007 -1.279 +ATOM 529 H2 HOH 162 -0.213 -6.996 -1.759 +ATOM 530 O HOH 163 0.605 -7.424 1.091 +ATOM 531 H1 HOH 163 0.937 -6.800 1.736 +ATOM 532 H2 HOH 163 -0.294 -7.141 0.924 +ATOM 533 O HOH 164 0.605 -7.424 4.193 +ATOM 534 H1 HOH 164 -0.051 -8.060 3.908 +ATOM 535 H2 HOH 164 0.680 -7.565 5.137 +ATOM 536 O HOH 165 0.605 -7.424 7.295 +ATOM 537 H1 HOH 165 0.243 -6.629 6.904 +ATOM 538 H2 HOH 165 -0.005 -7.644 7.999 +ATOM 539 O HOH 166 0.605 -7.424 10.397 +ATOM 540 H1 HOH 166 0.186 -7.260 11.242 +ATOM 541 H2 HOH 166 0.918 -8.327 10.456 +ATOM 542 O HOH 167 0.605 -4.322 -14.419 +ATOM 543 H1 HOH 167 1.543 -4.489 -14.331 +ATOM 544 H2 HOH 167 0.417 -3.651 -13.764 +ATOM 545 O HOH 168 0.605 -4.322 -11.317 +ATOM 546 H1 HOH 168 0.573 -5.237 -11.038 +ATOM 547 H2 HOH 168 0.639 -4.364 -12.273 +ATOM 548 O HOH 169 0.605 -4.322 -8.215 +ATOM 549 H1 HOH 169 0.029 -3.563 -8.127 +ATOM 550 H2 HOH 169 0.390 -4.874 -7.463 +ATOM 551 O HOH 170 0.605 -4.322 -5.113 +ATOM 552 H1 HOH 170 -0.080 -4.268 -4.447 +ATOM 553 H2 HOH 170 1.257 -4.914 -4.739 +ATOM 554 O HOH 171 0.605 -4.322 -2.011 +ATOM 555 H1 HOH 171 1.101 -3.560 -1.713 +ATOM 556 H2 HOH 171 -0.104 -3.955 -2.538 +ATOM 557 O HOH 172 0.605 -4.322 1.091 +ATOM 558 H1 HOH 172 0.807 -3.633 0.459 +ATOM 559 H2 HOH 172 0.239 -5.032 0.563 +ATOM 560 O HOH 173 0.605 -4.322 4.193 +ATOM 561 H1 HOH 173 0.814 -4.126 5.106 +ATOM 562 H2 HOH 173 -0.352 -4.337 4.164 +ATOM 563 O HOH 174 0.605 -4.322 7.295 +ATOM 564 H1 HOH 174 0.577 -3.628 7.953 +ATOM 565 H2 HOH 174 0.699 -3.860 6.463 +ATOM 566 O HOH 175 0.605 -4.322 10.397 +ATOM 567 H1 HOH 175 1.388 -4.845 10.570 +ATOM 568 H2 HOH 175 0.075 -4.416 11.189 +ATOM 569 O HOH 176 0.605 -1.220 -17.521 +ATOM 570 H1 HOH 176 0.894 -1.960 -18.055 +ATOM 571 H2 HOH 176 0.544 -1.574 -16.634 +ATOM 572 O HOH 177 0.605 -1.220 -14.419 +ATOM 573 H1 HOH 177 1.328 -1.467 -13.844 +ATOM 574 H2 HOH 177 -0.101 -1.824 -14.190 +ATOM 575 O HOH 178 0.605 -1.220 -11.317 +ATOM 576 H1 HOH 178 -0.119 -1.766 -11.012 +ATOM 577 H2 HOH 178 1.361 -1.520 -10.813 +ATOM 578 O HOH 179 0.605 -1.220 -8.215 +ATOM 579 H1 HOH 179 1.356 -0.631 -8.153 +ATOM 580 H2 HOH 179 -0.148 -0.674 -7.987 +ATOM 581 O HOH 180 0.605 -1.220 -5.113 +ATOM 582 H1 HOH 180 -0.129 -1.197 -4.499 +ATOM 583 H2 HOH 180 1.169 -0.497 -4.840 +ATOM 584 O HOH 181 0.605 -1.220 -2.011 +ATOM 585 H1 HOH 181 0.376 -0.394 -2.436 +ATOM 586 H2 HOH 181 1.498 -1.088 -1.693 +ATOM 587 O HOH 182 0.605 -1.220 1.091 +ATOM 588 H1 HOH 182 -0.043 -0.653 0.672 +ATOM 589 H2 HOH 182 0.103 -1.726 1.730 +ATOM 590 O HOH 183 0.605 -1.220 4.193 +ATOM 591 H1 HOH 183 0.115 -1.297 3.375 +ATOM 592 H2 HOH 183 1.509 -1.068 3.918 +ATOM 593 O HOH 184 0.605 -1.220 7.295 +ATOM 594 H1 HOH 184 0.731 -0.482 6.699 +ATOM 595 H2 HOH 184 0.061 -0.868 8.000 +ATOM 596 O HOH 185 0.605 -1.220 10.397 +ATOM 597 H1 HOH 185 1.210 -1.310 9.661 +ATOM 598 H2 HOH 185 1.079 -1.585 11.144 +ATOM 599 O HOH 186 0.605 -1.220 13.499 +ATOM 600 H1 HOH 186 0.867 -1.921 14.096 +ATOM 601 H2 HOH 186 1.285 -1.210 12.826 +ATOM 602 O HOH 187 0.605 1.882 -17.521 +ATOM 603 H1 HOH 187 0.595 0.948 -17.313 +ATOM 604 H2 HOH 187 -0.022 1.975 -18.238 +ATOM 605 O HOH 188 0.605 1.882 -14.419 +ATOM 606 H1 HOH 188 0.943 1.328 -15.123 +ATOM 607 H2 HOH 188 0.857 2.770 -14.671 +ATOM 608 O HOH 189 0.605 1.882 -11.317 +ATOM 609 H1 HOH 189 -0.027 1.204 -11.076 +ATOM 610 H2 HOH 189 0.335 2.651 -10.815 +ATOM 611 O HOH 190 0.605 1.882 -8.215 +ATOM 612 H1 HOH 190 0.508 2.461 -7.459 +ATOM 613 H2 HOH 190 0.275 1.036 -7.913 +ATOM 614 O HOH 191 0.605 1.882 -5.113 +ATOM 615 H1 HOH 191 0.663 1.015 -4.713 +ATOM 616 H2 HOH 191 1.200 1.842 -5.861 +ATOM 617 O HOH 192 0.605 1.882 -2.011 +ATOM 618 H1 HOH 192 0.594 0.957 -1.766 +ATOM 619 H2 HOH 192 1.344 1.962 -2.613 +ATOM 620 O HOH 193 0.605 1.882 1.091 +ATOM 621 H1 HOH 193 0.009 2.431 0.581 +ATOM 622 H2 HOH 193 0.108 1.654 1.876 +ATOM 623 O HOH 194 0.605 1.882 4.193 +ATOM 624 H1 HOH 194 -0.253 1.637 3.846 +ATOM 625 H2 HOH 194 0.519 1.778 5.141 +ATOM 626 O HOH 195 0.605 1.882 7.295 +ATOM 627 H1 HOH 195 1.351 2.089 7.857 +ATOM 628 H2 HOH 195 0.667 2.507 6.573 +ATOM 629 O HOH 196 0.605 1.882 10.397 +ATOM 630 H1 HOH 196 0.013 2.065 11.127 +ATOM 631 H2 HOH 196 0.128 2.177 9.622 +ATOM 632 O HOH 197 0.605 1.882 13.499 +ATOM 633 H1 HOH 197 1.202 2.194 12.820 +ATOM 634 H2 HOH 197 1.141 1.846 14.291 +ATOM 635 O HOH 198 0.605 4.984 -17.521 +ATOM 636 H1 HOH 198 1.143 5.048 -18.310 +ATOM 637 H2 HOH 198 -0.078 5.644 -17.643 +ATOM 638 O HOH 199 0.605 4.984 -14.419 +ATOM 639 H1 HOH 199 1.552 5.049 -14.540 +ATOM 640 H2 HOH 199 0.498 4.692 -13.514 +ATOM 641 O HOH 200 0.605 4.984 -11.317 +ATOM 642 H1 HOH 200 0.659 4.357 -10.596 +ATOM 643 H2 HOH 200 1.441 4.897 -11.775 +ATOM 644 O HOH 201 0.605 4.984 -8.215 +ATOM 645 H1 HOH 201 0.708 4.299 -7.555 +ATOM 646 H2 HOH 201 1.494 5.152 -8.528 +ATOM 647 O HOH 202 0.605 4.984 -5.113 +ATOM 648 H1 HOH 202 0.025 5.743 -5.051 +ATOM 649 H2 HOH 202 1.405 5.326 -5.510 +ATOM 650 O HOH 203 0.605 4.984 1.091 +ATOM 651 H1 HOH 203 0.821 4.094 1.369 +ATOM 652 H2 HOH 203 0.868 5.536 1.827 +ATOM 653 O HOH 204 0.605 4.984 4.193 +ATOM 654 H1 HOH 204 0.659 4.200 3.646 +ATOM 655 H2 HOH 204 0.863 4.686 5.065 +ATOM 656 O HOH 205 0.605 4.984 7.295 +ATOM 657 H1 HOH 205 1.062 4.429 7.927 +ATOM 658 H2 HOH 205 0.228 5.688 7.823 +ATOM 659 O HOH 206 0.605 4.984 10.397 +ATOM 660 H1 HOH 206 0.127 4.325 9.895 +ATOM 661 H2 HOH 206 0.326 5.819 10.023 +ATOM 662 O HOH 207 0.605 4.984 13.499 +ATOM 663 H1 HOH 207 0.420 4.078 13.254 +ATOM 664 H2 HOH 207 1.519 5.118 13.250 +ATOM 665 O HOH 208 0.605 8.086 -17.521 +ATOM 666 H1 HOH 208 -0.049 7.485 -17.878 +ATOM 667 H2 HOH 208 1.174 8.288 -18.263 +ATOM 668 O HOH 209 0.605 8.086 -14.419 +ATOM 669 H1 HOH 209 -0.005 7.459 -14.806 +ATOM 670 H2 HOH 209 0.934 8.591 -15.163 +ATOM 671 O HOH 210 0.605 8.086 -11.317 +ATOM 672 H1 HOH 210 0.830 8.036 -10.388 +ATOM 673 H2 HOH 210 -0.047 7.397 -11.443 +ATOM 674 O HOH 211 0.605 8.086 -8.215 +ATOM 675 H1 HOH 211 0.839 8.695 -7.515 +ATOM 676 H2 HOH 211 -0.345 7.993 -8.145 +ATOM 677 O HOH 212 0.605 8.086 -5.113 +ATOM 678 H1 HOH 212 1.236 7.729 -4.489 +ATOM 679 H2 HOH 212 -0.213 8.145 -4.619 +ATOM 680 O HOH 213 0.605 8.086 -2.011 +ATOM 681 H1 HOH 213 1.065 7.287 -1.754 +ATOM 682 H2 HOH 213 -0.243 8.027 -1.572 +ATOM 683 O HOH 214 0.605 8.086 1.091 +ATOM 684 H1 HOH 214 0.413 7.149 1.061 +ATOM 685 H2 HOH 214 1.541 8.146 0.901 +ATOM 686 O HOH 215 0.605 8.086 4.193 +ATOM 687 H1 HOH 215 -0.332 7.902 4.264 +ATOM 688 H2 HOH 215 0.849 8.421 5.056 +ATOM 689 O HOH 216 0.605 8.086 7.295 +ATOM 690 H1 HOH 216 -0.038 7.960 6.598 +ATOM 691 H2 HOH 216 1.184 8.774 6.967 +ATOM 692 O HOH 217 0.605 8.086 10.397 +ATOM 693 H1 HOH 217 -0.076 7.508 10.742 +ATOM 694 H2 HOH 217 1.050 8.423 11.175 +ATOM 695 O HOH 218 0.605 8.086 13.499 +ATOM 696 H1 HOH 218 0.085 7.508 14.058 +ATOM 697 H2 HOH 218 0.299 7.901 12.612 +ATOM 698 O HOH 219 0.605 11.188 -17.521 +ATOM 699 H1 HOH 219 1.378 11.306 -18.073 +ATOM 700 H2 HOH 219 0.811 11.661 -16.715 +ATOM 701 O HOH 220 0.605 11.188 -14.419 +ATOM 702 H1 HOH 220 1.336 10.603 -14.224 +ATOM 703 H2 HOH 220 0.631 11.845 -13.724 +ATOM 704 O HOH 221 0.605 11.188 -11.317 +ATOM 705 H1 HOH 221 1.483 11.522 -11.500 +ATOM 706 H2 HOH 221 0.022 11.917 -11.531 +ATOM 707 O HOH 222 0.605 11.188 -8.215 +ATOM 708 H1 HOH 222 1.384 10.926 -7.725 +ATOM 709 H2 HOH 222 0.660 12.143 -8.260 +ATOM 710 O HOH 223 0.605 11.188 -5.113 +ATOM 711 H1 HOH 223 1.342 11.483 -4.579 +ATOM 712 H2 HOH 223 1.011 10.730 -5.849 +ATOM 713 O HOH 224 0.605 11.188 -2.011 +ATOM 714 H1 HOH 224 1.264 11.104 -1.323 +ATOM 715 H2 HOH 224 0.002 10.462 -1.856 +ATOM 716 O HOH 225 0.605 11.188 1.091 +ATOM 717 H1 HOH 225 0.223 10.627 1.766 +ATOM 718 H2 HOH 225 0.090 11.994 1.129 +ATOM 719 O HOH 226 0.605 11.188 4.193 +ATOM 720 H1 HOH 226 0.220 12.038 4.408 +ATOM 721 H2 HOH 226 0.332 11.022 3.291 +ATOM 722 O HOH 227 0.605 11.188 7.295 +ATOM 723 H1 HOH 227 1.217 10.546 7.653 +ATOM 724 H2 HOH 227 0.138 10.717 6.606 +ATOM 725 O HOH 228 0.605 11.188 10.397 +ATOM 726 H1 HOH 228 1.230 11.807 10.020 +ATOM 727 H2 HOH 228 1.111 10.703 11.049 +ATOM 728 O HOH 229 0.605 11.188 13.499 +ATOM 729 H1 HOH 229 0.620 10.377 12.991 +ATOM 730 H2 HOH 229 0.920 10.934 14.366 +ATOM 731 O HOH 230 0.605 14.290 -14.419 +ATOM 732 H1 HOH 230 1.146 14.902 -14.918 +ATOM 733 H2 HOH 230 -0.243 14.302 -14.864 +ATOM 734 O HOH 231 0.605 14.290 -11.317 +ATOM 735 H1 HOH 231 0.621 13.605 -10.649 +ATOM 736 H2 HOH 231 -0.233 14.733 -11.187 +ATOM 737 O HOH 232 0.605 14.290 -8.215 +ATOM 738 H1 HOH 232 1.113 15.057 -7.951 +ATOM 739 H2 HOH 232 -0.071 14.208 -7.543 +ATOM 740 O HOH 233 0.605 14.290 -5.113 +ATOM 741 H1 HOH 233 0.454 13.416 -4.754 +ATOM 742 H2 HOH 233 1.485 14.248 -5.487 +ATOM 743 O HOH 234 0.605 14.290 -2.011 +ATOM 744 H1 HOH 234 1.281 13.639 -1.824 +ATOM 745 H2 HOH 234 0.840 14.641 -2.870 +ATOM 746 O HOH 235 0.605 14.290 1.091 +ATOM 747 H1 HOH 235 0.955 13.635 1.694 +ATOM 748 H2 HOH 235 0.992 14.068 0.244 +ATOM 749 O HOH 236 0.605 14.290 4.193 +ATOM 750 H1 HOH 236 1.158 15.013 4.489 +ATOM 751 H2 HOH 236 0.822 14.186 3.267 +ATOM 752 O HOH 237 0.605 14.290 7.295 +ATOM 753 H1 HOH 237 -0.101 14.393 7.933 +ATOM 754 H2 HOH 237 1.145 15.072 7.408 +ATOM 755 O HOH 238 0.605 14.290 10.397 +ATOM 756 H1 HOH 238 -0.196 14.320 9.873 +ATOM 757 H2 HOH 238 0.600 13.419 10.793 +ATOM 758 O HOH 239 0.605 17.392 -14.419 +ATOM 759 H1 HOH 239 0.618 17.200 -15.357 +ATOM 760 H2 HOH 239 0.825 18.322 -14.362 +ATOM 761 O HOH 240 0.605 17.392 -11.317 +ATOM 762 H1 HOH 240 0.734 17.394 -10.369 +ATOM 763 H2 HOH 240 -0.309 17.652 -11.436 +ATOM 764 O HOH 241 0.605 17.392 -8.215 +ATOM 765 H1 HOH 241 0.788 18.107 -7.606 +ATOM 766 H2 HOH 241 1.448 16.955 -8.333 +ATOM 767 O HOH 242 0.605 17.392 -5.113 +ATOM 768 H1 HOH 242 0.224 18.225 -5.391 +ATOM 769 H2 HOH 242 -0.000 16.729 -5.445 +ATOM 770 O HOH 243 0.605 17.392 -2.011 +ATOM 771 H1 HOH 243 0.641 17.051 -2.904 +ATOM 772 H2 HOH 243 0.088 18.195 -2.081 +ATOM 773 O HOH 244 0.605 17.392 1.091 +ATOM 774 H1 HOH 244 0.054 17.986 1.601 +ATOM 775 H2 HOH 244 1.158 17.970 0.566 +ATOM 776 O HOH 245 0.605 17.392 4.193 +ATOM 777 H1 HOH 245 0.223 16.645 4.654 +ATOM 778 H2 HOH 245 1.118 17.001 3.486 +ATOM 779 O HOH 246 0.605 17.392 7.295 +ATOM 780 H1 HOH 246 1.054 17.266 6.460 +ATOM 781 H2 HOH 246 -0.323 17.289 7.086 +ATOM 782 O HOH 247 0.605 17.392 10.397 +ATOM 783 H1 HOH 247 0.182 17.063 11.190 +ATOM 784 H2 HOH 247 1.539 17.389 10.605 +ATOM 785 O HOH 248 0.605 20.494 -8.215 +ATOM 786 H1 HOH 248 -0.324 20.574 -7.997 +ATOM 787 H2 HOH 248 1.051 20.496 -7.369 +ATOM 788 O HOH 249 0.605 20.494 -5.113 +ATOM 789 H1 HOH 249 -0.238 20.072 -4.947 +ATOM 790 H2 HOH 249 0.628 20.618 -6.062 +ATOM 791 O HOH 250 0.605 20.494 -2.011 +ATOM 792 H1 HOH 250 0.377 21.151 -1.353 +ATOM 793 H2 HOH 250 0.851 21.003 -2.783 +ATOM 794 O HOH 251 0.605 20.494 1.091 +ATOM 795 H1 HOH 251 0.197 20.323 1.940 +ATOM 796 H2 HOH 251 0.269 19.804 0.520 +ATOM 797 O HOH 252 0.605 20.494 4.193 +ATOM 798 H1 HOH 252 0.348 20.581 5.111 +ATOM 799 H2 HOH 252 1.372 21.059 4.104 +ATOM 800 O HOH 253 3.707 -13.628 -5.113 +ATOM 801 H1 HOH 253 4.333 -14.017 -4.502 +ATOM 802 H2 HOH 253 3.701 -14.224 -5.862 +ATOM 803 O HOH 254 3.707 -13.628 -2.011 +ATOM 804 H1 HOH 254 3.425 -14.532 -1.867 +ATOM 805 H2 HOH 254 2.914 -13.171 -2.292 +ATOM 806 O HOH 255 3.707 -13.628 1.091 +ATOM 807 H1 HOH 255 2.983 -14.176 0.788 +ATOM 808 H2 HOH 255 4.493 -14.137 0.891 +ATOM 809 O HOH 256 3.707 -10.526 -11.317 +ATOM 810 H1 HOH 256 4.137 -11.035 -12.004 +ATOM 811 H2 HOH 256 4.067 -10.873 -10.501 +ATOM 812 O HOH 257 3.707 -10.526 -8.215 +ATOM 813 H1 HOH 257 4.643 -10.505 -8.019 +ATOM 814 H2 HOH 257 3.294 -10.104 -7.462 +ATOM 815 O HOH 258 3.707 -10.526 -5.113 +ATOM 816 H1 HOH 258 2.959 -10.240 -4.590 +ATOM 817 H2 HOH 258 4.090 -9.715 -5.447 +ATOM 818 O HOH 259 3.707 -10.526 -2.011 +ATOM 819 H1 HOH 259 2.807 -10.461 -1.692 +ATOM 820 H2 HOH 259 3.620 -10.841 -2.911 +ATOM 821 O HOH 260 3.707 -10.526 1.091 +ATOM 822 H1 HOH 260 3.579 -11.148 0.374 +ATOM 823 H2 HOH 260 4.335 -9.891 0.749 +ATOM 824 O HOH 261 3.707 -10.526 4.193 +ATOM 825 H1 HOH 261 4.097 -9.653 4.165 +ATOM 826 H2 HOH 261 4.273 -11.023 4.783 +ATOM 827 O HOH 262 3.707 -10.526 7.295 +ATOM 828 H1 HOH 262 4.273 -11.199 6.918 +ATOM 829 H2 HOH 262 3.612 -9.875 6.600 +ATOM 830 O HOH 263 3.707 -7.424 -14.419 +ATOM 831 H1 HOH 263 3.514 -6.590 -14.846 +ATOM 832 H2 HOH 263 3.363 -7.325 -13.532 +ATOM 833 O HOH 264 3.707 -7.424 -11.317 +ATOM 834 H1 HOH 264 4.407 -6.772 -11.299 +ATOM 835 H2 HOH 264 3.206 -7.261 -10.518 +ATOM 836 O HOH 265 3.707 -7.424 -8.215 +ATOM 837 H1 HOH 265 3.636 -7.430 -7.261 +ATOM 838 H2 HOH 265 3.373 -6.566 -8.475 +ATOM 839 O HOH 266 3.707 -7.424 -5.113 +ATOM 840 H1 HOH 266 3.513 -6.705 -5.714 +ATOM 841 H2 HOH 266 4.620 -7.287 -4.861 +ATOM 842 O HOH 267 3.707 -7.424 -2.011 +ATOM 843 H1 HOH 267 4.079 -6.984 -2.775 +ATOM 844 H2 HOH 267 2.769 -7.243 -2.063 +ATOM 845 O HOH 268 3.707 -7.424 1.091 +ATOM 846 H1 HOH 268 3.637 -7.954 1.885 +ATOM 847 H2 HOH 268 4.612 -7.542 0.803 +ATOM 848 O HOH 269 3.707 -7.424 4.193 +ATOM 849 H1 HOH 269 3.460 -6.525 4.408 +ATOM 850 H2 HOH 269 3.259 -7.959 4.848 +ATOM 851 O HOH 270 3.707 -7.424 7.295 +ATOM 852 H1 HOH 270 4.438 -7.466 7.911 +ATOM 853 H2 HOH 270 4.040 -7.837 6.499 +ATOM 854 O HOH 271 3.707 -7.424 10.397 +ATOM 855 H1 HOH 271 4.275 -7.245 11.146 +ATOM 856 H2 HOH 271 4.028 -8.254 10.045 +ATOM 857 O HOH 272 3.707 -4.322 -17.521 +ATOM 858 H1 HOH 272 3.673 -5.146 -17.036 +ATOM 859 H2 HOH 272 4.358 -3.797 -17.057 +ATOM 860 O HOH 273 3.707 -4.322 -14.419 +ATOM 861 H1 HOH 273 3.945 -3.694 -15.101 +ATOM 862 H2 HOH 273 3.825 -5.179 -14.830 +ATOM 863 O HOH 274 3.707 -4.322 -11.317 +ATOM 864 H1 HOH 274 4.466 -4.441 -11.887 +ATOM 865 H2 HOH 274 3.872 -4.902 -10.574 +ATOM 866 O HOH 275 3.707 -4.322 -8.215 +ATOM 867 H1 HOH 275 3.147 -5.014 -7.862 +ATOM 868 H2 HOH 275 4.519 -4.769 -8.454 +ATOM 869 O HOH 276 3.707 -4.322 -5.113 +ATOM 870 H1 HOH 276 2.959 -3.726 -5.151 +ATOM 871 H2 HOH 276 3.476 -4.952 -4.430 +ATOM 872 O HOH 277 3.707 -4.322 -2.011 +ATOM 873 H1 HOH 277 4.079 -4.677 -2.818 +ATOM 874 H2 HOH 277 3.221 -3.547 -2.291 +ATOM 875 O HOH 278 3.707 -4.322 1.091 +ATOM 876 H1 HOH 278 4.529 -4.508 0.638 +ATOM 877 H2 HOH 278 3.591 -5.059 1.691 +ATOM 878 O HOH 279 3.707 -4.322 4.193 +ATOM 879 H1 HOH 279 3.895 -3.428 3.910 +ATOM 880 H2 HOH 279 3.233 -4.218 5.018 +ATOM 881 O HOH 280 3.707 -4.322 7.295 +ATOM 882 H1 HOH 280 4.216 -4.772 7.969 +ATOM 883 H2 HOH 280 3.101 -3.765 7.784 +ATOM 884 O HOH 281 3.707 -4.322 10.397 +ATOM 885 H1 HOH 281 3.680 -4.936 9.664 +ATOM 886 H2 HOH 281 2.819 -4.336 10.754 +ATOM 887 O HOH 282 3.707 -4.322 13.499 +ATOM 888 H1 HOH 282 2.888 -4.635 13.883 +ATOM 889 H2 HOH 282 4.167 -3.902 14.225 +ATOM 890 O HOH 283 3.707 -1.220 -17.521 +ATOM 891 H1 HOH 283 3.884 -0.834 -18.379 +ATOM 892 H2 HOH 283 2.979 -1.822 -17.675 +ATOM 893 O HOH 284 3.707 -1.220 -14.419 +ATOM 894 H1 HOH 284 3.493 -0.971 -13.520 +ATOM 895 H2 HOH 284 2.991 -1.798 -14.685 +ATOM 896 O HOH 285 3.707 -1.220 -11.317 +ATOM 897 H1 HOH 285 3.439 -0.360 -11.641 +ATOM 898 H2 HOH 285 4.422 -1.035 -10.708 +ATOM 899 O HOH 286 3.707 -1.220 -8.215 +ATOM 900 H1 HOH 286 4.296 -1.271 -7.462 +ATOM 901 H2 HOH 286 3.842 -0.340 -8.567 +ATOM 902 O HOH 287 3.707 -1.220 -5.113 +ATOM 903 H1 HOH 287 3.223 -1.952 -4.731 +ATOM 904 H2 HOH 287 4.137 -0.801 -4.368 +ATOM 905 O HOH 288 3.707 -1.220 -2.011 +ATOM 906 H1 HOH 288 3.034 -1.883 -1.859 +ATOM 907 H2 HOH 288 4.319 -1.329 -1.284 +ATOM 908 O HOH 289 3.707 -1.220 1.091 +ATOM 909 H1 HOH 289 2.923 -0.812 1.458 +ATOM 910 H2 HOH 289 3.405 -2.065 0.759 +ATOM 911 O HOH 290 3.707 -1.220 4.193 +ATOM 912 H1 HOH 290 3.459 -0.578 4.858 +ATOM 913 H2 HOH 290 3.682 -2.061 4.650 +ATOM 914 O HOH 291 3.707 -1.220 7.295 +ATOM 915 H1 HOH 291 3.139 -1.820 7.779 +ATOM 916 H2 HOH 291 3.112 -0.560 6.940 +ATOM 917 O HOH 292 3.707 -1.220 10.397 +ATOM 918 H1 HOH 292 4.017 -2.125 10.434 +ATOM 919 H2 HOH 292 3.326 -1.133 9.524 +ATOM 920 O HOH 293 3.707 -1.220 13.499 +ATOM 921 H1 HOH 293 3.803 -2.127 13.210 +ATOM 922 H2 HOH 293 4.589 -0.855 13.439 +ATOM 923 O HOH 294 3.707 1.882 -20.623 +ATOM 924 H1 HOH 294 3.207 1.375 -21.263 +ATOM 925 H2 HOH 294 3.597 2.791 -20.900 +ATOM 926 O HOH 295 3.707 1.882 -17.521 +ATOM 927 H1 HOH 295 3.189 2.647 -17.773 +ATOM 928 H2 HOH 295 3.780 1.367 -18.325 +ATOM 929 O HOH 296 3.707 1.882 -14.419 +ATOM 930 H1 HOH 296 3.807 2.220 -13.530 +ATOM 931 H2 HOH 296 2.785 1.632 -14.478 +ATOM 932 O HOH 297 3.707 1.882 -11.317 +ATOM 933 H1 HOH 297 4.558 2.033 -10.907 +ATOM 934 H2 HOH 297 3.915 1.635 -12.218 +ATOM 935 O HOH 298 3.707 1.882 -5.113 +ATOM 936 H1 HOH 298 4.663 1.845 -5.121 +ATOM 937 H2 HOH 298 3.440 1.085 -4.656 +ATOM 938 O HOH 299 3.707 1.882 -2.011 +ATOM 939 H1 HOH 299 4.477 1.851 -2.579 +ATOM 940 H2 HOH 299 2.994 2.154 -2.588 +ATOM 941 O HOH 300 3.707 1.882 1.091 +ATOM 942 H1 HOH 300 3.489 0.952 1.032 +ATOM 943 H2 HOH 300 2.883 2.332 0.903 +ATOM 944 O HOH 301 3.707 1.882 4.193 +ATOM 945 H1 HOH 301 2.996 2.501 4.360 +ATOM 946 H2 HOH 301 4.296 1.988 4.940 +ATOM 947 O HOH 302 3.707 1.882 7.295 +ATOM 948 H1 HOH 302 4.132 1.751 8.143 +ATOM 949 H2 HOH 302 3.875 1.071 6.815 +ATOM 950 O HOH 303 3.707 1.882 10.397 +ATOM 951 H1 HOH 303 3.621 1.016 10.796 +ATOM 952 H2 HOH 303 2.932 2.360 10.692 +ATOM 953 O HOH 304 3.707 1.882 13.499 +ATOM 954 H1 HOH 304 4.212 1.474 12.796 +ATOM 955 H2 HOH 304 2.793 1.737 13.255 +ATOM 956 O HOH 305 3.707 1.882 16.601 +ATOM 957 H1 HOH 305 3.479 1.253 17.286 +ATOM 958 H2 HOH 305 3.093 1.697 15.891 +ATOM 959 O HOH 306 3.707 4.984 -20.623 +ATOM 960 H1 HOH 306 2.995 4.488 -21.028 +ATOM 961 H2 HOH 306 4.393 4.335 -20.467 +ATOM 962 O HOH 307 3.707 4.984 -17.521 +ATOM 963 H1 HOH 307 3.094 5.716 -17.586 +ATOM 964 H2 HOH 307 3.713 4.598 -18.397 +ATOM 965 O HOH 308 3.707 4.984 -14.419 +ATOM 966 H1 HOH 308 2.959 5.572 -14.315 +ATOM 967 H2 HOH 308 3.318 4.139 -14.645 +ATOM 968 O HOH 309 3.707 4.984 -11.317 +ATOM 969 H1 HOH 309 3.412 4.294 -11.911 +ATOM 970 H2 HOH 309 4.555 4.679 -10.996 +ATOM 971 O HOH 310 3.707 4.984 1.091 +ATOM 972 H1 HOH 310 2.982 5.250 0.526 +ATOM 973 H2 HOH 310 3.987 5.793 1.518 +ATOM 974 O HOH 311 3.707 4.984 4.193 +ATOM 975 H1 HOH 311 3.587 5.743 3.623 +ATOM 976 H2 HOH 311 4.594 4.679 4.004 +ATOM 977 O HOH 312 3.707 4.984 7.295 +ATOM 978 H1 HOH 312 2.907 4.460 7.258 +ATOM 979 H2 HOH 312 3.717 5.343 8.182 +ATOM 980 O HOH 313 3.707 4.984 10.397 +ATOM 981 H1 HOH 313 4.531 5.154 9.942 +ATOM 982 H2 HOH 313 3.295 4.282 9.894 +ATOM 983 O HOH 314 3.707 4.984 13.499 +ATOM 984 H1 HOH 314 3.632 5.500 12.697 +ATOM 985 H2 HOH 314 3.871 4.091 13.196 +ATOM 986 O HOH 315 3.707 4.984 16.601 +ATOM 987 H1 HOH 315 4.062 4.109 16.445 +ATOM 988 H2 HOH 315 4.346 5.577 16.206 +ATOM 989 O HOH 316 3.707 8.086 -20.623 +ATOM 990 H1 HOH 316 3.103 8.722 -21.007 +ATOM 991 H2 HOH 316 3.272 7.794 -19.823 +ATOM 992 O HOH 317 3.707 8.086 -17.521 +ATOM 993 H1 HOH 317 3.868 8.776 -16.878 +ATOM 994 H2 HOH 317 4.578 7.837 -17.829 +ATOM 995 O HOH 318 3.707 8.086 -14.419 +ATOM 996 H1 HOH 318 3.311 7.818 -13.590 +ATOM 997 H2 HOH 318 3.467 7.393 -15.035 +ATOM 998 O HOH 319 3.707 8.086 -11.317 +ATOM 999 H1 HOH 319 4.255 8.857 -11.174 +ATOM 1000 H2 HOH 319 2.817 8.388 -11.138 +ATOM 1001 O HOH 320 3.707 8.086 -8.215 +ATOM 1002 H1 HOH 320 3.799 7.262 -7.737 +ATOM 1003 H2 HOH 320 3.381 7.829 -9.077 +ATOM 1004 O HOH 321 3.707 8.086 -5.113 +ATOM 1005 H1 HOH 321 3.313 7.293 -5.477 +ATOM 1006 H2 HOH 321 4.274 7.771 -4.409 +ATOM 1007 O HOH 322 3.707 8.086 1.091 +ATOM 1008 H1 HOH 322 3.030 8.731 1.296 +ATOM 1009 H2 HOH 322 3.763 7.540 1.875 +ATOM 1010 O HOH 323 3.707 8.086 4.193 +ATOM 1011 H1 HOH 323 4.312 8.522 4.793 +ATOM 1012 H2 HOH 323 3.269 8.801 3.732 +ATOM 1013 O HOH 324 3.707 8.086 7.295 +ATOM 1014 H1 HOH 324 3.979 8.662 8.009 +ATOM 1015 H2 HOH 324 4.336 7.365 7.315 +ATOM 1016 O HOH 325 3.707 8.086 10.397 +ATOM 1017 H1 HOH 325 3.517 7.728 11.264 +ATOM 1018 H2 HOH 325 3.818 9.025 10.544 +ATOM 1019 O HOH 326 3.707 8.086 13.499 +ATOM 1020 H1 HOH 326 4.094 7.398 14.040 +ATOM 1021 H2 HOH 326 2.820 7.776 13.316 +ATOM 1022 O HOH 327 3.707 8.086 16.601 +ATOM 1023 H1 HOH 327 3.497 7.416 17.252 +ATOM 1024 H2 HOH 327 4.629 7.938 16.393 +ATOM 1025 O HOH 328 3.707 11.188 -17.521 +ATOM 1026 H1 HOH 328 2.901 11.258 -17.010 +ATOM 1027 H2 HOH 328 4.408 11.259 -16.874 +ATOM 1028 O HOH 329 3.707 11.188 -14.419 +ATOM 1029 H1 HOH 329 3.094 11.866 -14.136 +ATOM 1030 H2 HOH 329 4.570 11.587 -14.314 +ATOM 1031 O HOH 330 3.707 11.188 -11.317 +ATOM 1032 H1 HOH 330 3.852 12.132 -11.375 +ATOM 1033 H2 HOH 330 4.173 10.922 -10.525 +ATOM 1034 O HOH 331 3.707 11.188 -8.215 +ATOM 1035 H1 HOH 331 3.200 10.394 -8.385 +ATOM 1036 H2 HOH 331 4.619 10.901 -8.245 +ATOM 1037 O HOH 332 3.707 11.188 -5.113 +ATOM 1038 H1 HOH 332 3.222 11.997 -5.275 +ATOM 1039 H2 HOH 332 3.403 10.894 -4.255 +ATOM 1040 O HOH 333 3.707 11.188 -2.011 +ATOM 1041 H1 HOH 333 3.988 11.102 -2.922 +ATOM 1042 H2 HOH 333 4.472 11.540 -1.556 +ATOM 1043 O HOH 334 3.707 11.188 1.091 +ATOM 1044 H1 HOH 334 3.198 10.395 0.922 +ATOM 1045 H2 HOH 334 4.335 10.931 1.766 +ATOM 1046 O HOH 335 3.707 11.188 4.193 +ATOM 1047 H1 HOH 335 3.108 10.804 3.553 +ATOM 1048 H2 HOH 335 3.800 12.100 3.918 +ATOM 1049 O HOH 336 3.707 11.188 7.295 +ATOM 1050 H1 HOH 336 3.319 11.710 6.593 +ATOM 1051 H2 HOH 336 3.340 10.312 7.174 +ATOM 1052 O HOH 337 3.707 11.188 10.397 +ATOM 1053 H1 HOH 337 4.404 11.107 9.747 +ATOM 1054 H2 HOH 337 4.069 11.770 11.065 +ATOM 1055 O HOH 338 3.707 11.188 13.499 +ATOM 1056 H1 HOH 338 3.131 10.855 14.187 +ATOM 1057 H2 HOH 338 4.389 10.523 13.414 +ATOM 1058 O HOH 339 3.707 14.290 -17.521 +ATOM 1059 H1 HOH 339 4.006 14.860 -16.813 +ATOM 1060 H2 HOH 339 3.532 13.451 -17.096 +ATOM 1061 O HOH 340 3.707 14.290 -14.419 +ATOM 1062 H1 HOH 340 4.210 15.047 -14.120 +ATOM 1063 H2 HOH 340 4.314 13.804 -14.977 +ATOM 1064 O HOH 341 3.707 14.290 -11.317 +ATOM 1065 H1 HOH 341 3.082 14.798 -10.800 +ATOM 1066 H2 HOH 341 3.656 14.668 -12.195 +ATOM 1067 O HOH 342 3.707 14.290 -8.215 +ATOM 1068 H1 HOH 342 3.229 14.107 -7.406 +ATOM 1069 H2 HOH 342 3.135 13.965 -8.910 +ATOM 1070 O HOH 343 3.707 14.290 -5.113 +ATOM 1071 H1 HOH 343 2.992 14.751 -5.551 +ATOM 1072 H2 HOH 343 3.576 14.475 -4.183 +ATOM 1073 O HOH 344 3.707 14.290 -2.011 +ATOM 1074 H1 HOH 344 3.114 13.660 -1.602 +ATOM 1075 H2 HOH 344 4.572 13.886 -1.943 +ATOM 1076 O HOH 345 3.707 14.290 1.091 +ATOM 1077 H1 HOH 345 3.911 13.360 1.184 +ATOM 1078 H2 HOH 345 3.606 14.605 1.989 +ATOM 1079 O HOH 346 3.707 14.290 4.193 +ATOM 1080 H1 HOH 346 3.982 13.475 4.611 +ATOM 1081 H2 HOH 346 2.935 14.564 4.688 +ATOM 1082 O HOH 347 3.707 14.290 7.295 +ATOM 1083 H1 HOH 347 4.384 13.929 7.867 +ATOM 1084 H2 HOH 347 2.883 14.007 7.690 +ATOM 1085 O HOH 348 3.707 14.290 10.397 +ATOM 1086 H1 HOH 348 3.069 14.056 9.723 +ATOM 1087 H2 HOH 348 4.498 13.807 10.158 +ATOM 1088 O HOH 349 3.707 14.290 13.499 +ATOM 1089 H1 HOH 349 3.910 13.633 12.834 +ATOM 1090 H2 HOH 349 3.037 14.842 13.095 +ATOM 1091 O HOH 350 3.707 17.392 -14.419 +ATOM 1092 H1 HOH 350 4.506 17.148 -14.885 +ATOM 1093 H2 HOH 350 3.009 17.279 -15.064 +ATOM 1094 O HOH 351 3.707 17.392 -11.317 +ATOM 1095 H1 HOH 351 4.347 17.679 -10.666 +ATOM 1096 H2 HOH 351 2.860 17.504 -10.886 +ATOM 1097 O HOH 352 3.707 17.392 -8.215 +ATOM 1098 H1 HOH 352 4.361 17.663 -7.571 +ATOM 1099 H2 HOH 352 3.078 16.873 -7.714 +ATOM 1100 O HOH 353 3.707 17.392 -5.113 +ATOM 1101 H1 HOH 353 3.128 17.400 -5.875 +ATOM 1102 H2 HOH 353 3.455 18.168 -4.613 +ATOM 1103 O HOH 354 3.707 17.392 -2.011 +ATOM 1104 H1 HOH 354 3.793 18.107 -2.641 +ATOM 1105 H2 HOH 354 3.137 17.743 -1.327 +ATOM 1106 O HOH 355 3.707 17.392 1.091 +ATOM 1107 H1 HOH 355 4.149 16.708 1.593 +ATOM 1108 H2 HOH 355 3.134 16.917 0.489 +ATOM 1109 O HOH 356 3.707 17.392 4.193 +ATOM 1110 H1 HOH 356 3.459 17.036 5.046 +ATOM 1111 H2 HOH 356 3.175 18.182 4.100 +ATOM 1112 O HOH 357 3.707 17.392 7.295 +ATOM 1113 H1 HOH 357 3.092 17.609 6.595 +ATOM 1114 H2 HOH 357 3.152 17.196 8.050 +ATOM 1115 O HOH 358 3.707 17.392 10.397 +ATOM 1116 H1 HOH 358 2.938 16.916 10.710 +ATOM 1117 H2 HOH 358 3.983 16.915 9.615 +ATOM 1118 O HOH 359 3.707 20.494 -11.317 +ATOM 1119 H1 HOH 359 4.645 20.659 -11.224 +ATOM 1120 H2 HOH 359 3.589 20.293 -12.245 +ATOM 1121 O HOH 360 3.707 20.494 -8.215 +ATOM 1122 H1 HOH 360 4.031 21.336 -8.536 +ATOM 1123 H2 HOH 360 4.412 20.161 -7.660 +ATOM 1124 O HOH 361 3.707 20.494 -5.113 +ATOM 1125 H1 HOH 361 4.213 20.716 -5.895 +ATOM 1126 H2 HOH 361 3.901 19.571 -4.955 +ATOM 1127 O HOH 362 3.707 20.494 -2.011 +ATOM 1128 H1 HOH 362 3.190 19.965 -2.618 +ATOM 1129 H2 HOH 362 4.241 19.860 -1.534 +ATOM 1130 O HOH 363 3.707 20.494 1.091 +ATOM 1131 H1 HOH 363 3.189 21.041 0.501 +ATOM 1132 H2 HOH 363 4.097 19.831 0.523 +ATOM 1133 O HOH 364 3.707 20.494 4.193 +ATOM 1134 H1 HOH 364 3.247 19.992 3.521 +ATOM 1135 H2 HOH 364 3.281 20.242 5.012 +ATOM 1136 O HOH 365 3.707 20.494 7.295 +ATOM 1137 H1 HOH 365 3.495 20.699 6.385 +ATOM 1138 H2 HOH 365 4.406 19.843 7.238 +ATOM 1139 O HOH 366 3.707 23.596 -5.113 +ATOM 1140 H1 HOH 366 3.028 23.699 -5.780 +ATOM 1141 H2 HOH 366 4.521 23.826 -5.562 +ATOM 1142 O HOH 367 3.707 23.596 -2.011 +ATOM 1143 H1 HOH 367 4.243 23.016 -2.551 +ATOM 1144 H2 HOH 367 3.491 24.329 -2.588 +ATOM 1145 O HOH 368 3.707 23.596 1.091 +ATOM 1146 H1 HOH 368 4.100 23.899 1.909 +ATOM 1147 H2 HOH 368 4.306 22.922 0.773 +ATOM 1148 O HOH 369 6.809 -13.628 -8.215 +ATOM 1149 H1 HOH 369 6.200 -13.201 -8.817 +ATOM 1150 H2 HOH 369 6.375 -13.583 -7.363 +ATOM 1151 O HOH 370 6.809 -13.628 -5.113 +ATOM 1152 H1 HOH 370 7.114 -14.301 -5.722 +ATOM 1153 H2 HOH 370 7.008 -12.801 -5.551 +ATOM 1154 O HOH 371 6.809 -13.628 -2.011 +ATOM 1155 H1 HOH 371 7.488 -12.998 -2.251 +ATOM 1156 H2 HOH 371 5.987 -13.187 -2.222 +ATOM 1157 O HOH 372 6.809 -13.628 1.091 +ATOM 1158 H1 HOH 372 6.130 -13.024 1.390 +ATOM 1159 H2 HOH 372 7.572 -13.073 0.934 +ATOM 1160 O HOH 373 6.809 -13.628 4.193 +ATOM 1161 H1 HOH 373 7.731 -13.882 4.156 +ATOM 1162 H2 HOH 373 6.718 -12.954 3.520 +ATOM 1163 O HOH 374 6.809 -10.526 -11.317 +ATOM 1164 H1 HOH 374 6.254 -9.931 -11.822 +ATOM 1165 H2 HOH 374 6.242 -11.272 -11.119 +ATOM 1166 O HOH 375 6.809 -10.526 -8.215 +ATOM 1167 H1 HOH 375 7.576 -9.966 -8.331 +ATOM 1168 H2 HOH 375 7.136 -11.414 -8.359 +ATOM 1169 O HOH 376 6.809 -10.526 -5.113 +ATOM 1170 H1 HOH 376 7.001 -10.950 -4.276 +ATOM 1171 H2 HOH 376 6.239 -9.792 -4.885 +ATOM 1172 O HOH 377 6.809 -10.526 -2.011 +ATOM 1173 H1 HOH 377 6.222 -9.771 -2.032 +ATOM 1174 H2 HOH 377 7.287 -10.436 -1.187 +ATOM 1175 O HOH 378 6.809 -10.526 1.091 +ATOM 1176 H1 HOH 378 6.270 -10.765 1.845 +ATOM 1177 H2 HOH 378 6.676 -11.239 0.466 +ATOM 1178 O HOH 379 6.809 -10.526 4.193 +ATOM 1179 H1 HOH 379 6.478 -11.227 3.632 +ATOM 1180 H2 HOH 379 6.102 -10.365 4.817 +ATOM 1181 O HOH 380 6.809 -10.526 7.295 +ATOM 1182 H1 HOH 380 6.869 -11.409 6.929 +ATOM 1183 H2 HOH 380 7.417 -10.007 6.770 +ATOM 1184 O HOH 381 6.809 -7.424 -14.419 +ATOM 1185 H1 HOH 381 7.521 -7.836 -14.908 +ATOM 1186 H2 HOH 381 6.020 -7.643 -14.914 +ATOM 1187 O HOH 382 6.809 -7.424 -11.317 +ATOM 1188 H1 HOH 382 6.199 -7.158 -10.630 +ATOM 1189 H2 HOH 382 7.180 -6.603 -11.640 +ATOM 1190 O HOH 383 6.809 -7.424 -8.215 +ATOM 1191 H1 HOH 383 7.090 -6.572 -8.547 +ATOM 1192 H2 HOH 383 6.818 -7.995 -8.983 +ATOM 1193 O HOH 384 6.809 -7.424 -5.113 +ATOM 1194 H1 HOH 384 6.773 -6.934 -4.292 +ATOM 1195 H2 HOH 384 7.293 -8.220 -4.895 +ATOM 1196 O HOH 385 6.809 -7.424 -2.011 +ATOM 1197 H1 HOH 385 7.148 -7.670 -1.150 +ATOM 1198 H2 HOH 385 5.949 -7.842 -2.059 +ATOM 1199 O HOH 386 6.809 -7.424 1.091 +ATOM 1200 H1 HOH 386 6.699 -6.480 1.203 +ATOM 1201 H2 HOH 386 7.472 -7.667 1.737 +ATOM 1202 O HOH 387 6.809 -7.424 4.193 +ATOM 1203 H1 HOH 387 6.455 -6.912 4.920 +ATOM 1204 H2 HOH 387 6.045 -7.646 3.662 +ATOM 1205 O HOH 388 6.809 -7.424 7.295 +ATOM 1206 H1 HOH 388 7.631 -6.989 7.070 +ATOM 1207 H2 HOH 388 6.475 -6.933 8.046 +ATOM 1208 O HOH 389 6.809 -7.424 10.397 +ATOM 1209 H1 HOH 389 6.790 -6.707 9.764 +ATOM 1210 H2 HOH 389 7.689 -7.391 10.771 +ATOM 1211 O HOH 390 6.809 -4.322 -17.521 +ATOM 1212 H1 HOH 390 7.599 -4.079 -18.004 +ATOM 1213 H2 HOH 390 6.093 -4.164 -18.137 +ATOM 1214 O HOH 391 6.809 -4.322 -14.419 +ATOM 1215 H1 HOH 391 6.580 -4.695 -13.568 +ATOM 1216 H2 HOH 391 6.102 -4.601 -15.001 +ATOM 1217 O HOH 392 6.809 -4.322 -11.317 +ATOM 1218 H1 HOH 392 6.213 -4.816 -10.754 +ATOM 1219 H2 HOH 392 7.614 -4.246 -10.806 +ATOM 1220 O HOH 393 6.809 -4.322 -8.215 +ATOM 1221 H1 HOH 393 6.397 -4.201 -9.070 +ATOM 1222 H2 HOH 393 6.773 -5.266 -8.063 +ATOM 1223 O HOH 394 6.809 -4.322 -5.113 +ATOM 1224 H1 HOH 394 7.604 -4.167 -5.623 +ATOM 1225 H2 HOH 394 6.212 -3.623 -5.380 +ATOM 1226 O HOH 395 6.809 -4.322 -2.011 +ATOM 1227 H1 HOH 395 6.553 -5.130 -2.456 +ATOM 1228 H2 HOH 395 6.948 -4.584 -1.101 +ATOM 1229 O HOH 396 6.809 -4.322 1.091 +ATOM 1230 H1 HOH 396 7.340 -4.599 0.345 +ATOM 1231 H2 HOH 396 7.142 -4.836 1.827 +ATOM 1232 O HOH 397 6.809 -4.322 4.193 +ATOM 1233 H1 HOH 397 7.371 -3.976 4.886 +ATOM 1234 H2 HOH 397 6.310 -3.565 3.888 +ATOM 1235 O HOH 398 6.809 -4.322 7.295 +ATOM 1236 H1 HOH 398 7.129 -5.129 6.891 +ATOM 1237 H2 HOH 398 6.750 -4.528 8.228 +ATOM 1238 O HOH 399 6.809 -4.322 10.397 +ATOM 1239 H1 HOH 399 7.693 -4.602 10.632 +ATOM 1240 H2 HOH 399 6.924 -3.806 9.599 +ATOM 1241 O HOH 400 6.809 -4.322 13.499 +ATOM 1242 H1 HOH 400 6.603 -3.416 13.728 +ATOM 1243 H2 HOH 400 5.973 -4.783 13.567 +ATOM 1244 O HOH 401 6.809 -1.220 -20.623 +ATOM 1245 H1 HOH 401 7.627 -0.908 -20.238 +ATOM 1246 H2 HOH 401 6.876 -0.988 -21.549 +ATOM 1247 O HOH 402 6.809 -1.220 -17.521 +ATOM 1248 H1 HOH 402 6.413 -1.518 -16.703 +ATOM 1249 H2 HOH 402 6.154 -0.639 -17.908 +ATOM 1250 O HOH 403 6.809 -1.220 -14.419 +ATOM 1251 H1 HOH 403 7.574 -0.850 -13.979 +ATOM 1252 H2 HOH 403 6.194 -0.490 -14.488 +ATOM 1253 O HOH 404 6.809 -1.220 -11.317 +ATOM 1254 H1 HOH 404 7.523 -0.734 -11.728 +ATOM 1255 H2 HOH 404 7.234 -1.980 -10.920 +ATOM 1256 O HOH 405 6.809 -1.220 -8.215 +ATOM 1257 H1 HOH 405 6.427 -1.860 -7.615 +ATOM 1258 H2 HOH 405 7.709 -1.519 -8.341 +ATOM 1259 O HOH 406 6.809 -1.220 -5.113 +ATOM 1260 H1 HOH 406 6.680 -1.467 -4.198 +ATOM 1261 H2 HOH 406 6.660 -2.029 -5.603 +ATOM 1262 O HOH 407 6.809 -1.220 -2.011 +ATOM 1263 H1 HOH 407 7.717 -1.347 -2.285 +ATOM 1264 H2 HOH 407 6.445 -0.619 -2.660 +ATOM 1265 O HOH 408 6.809 -1.220 1.091 +ATOM 1266 H1 HOH 408 6.310 -1.286 1.905 +ATOM 1267 H2 HOH 408 7.292 -0.398 1.171 +ATOM 1268 O HOH 409 6.809 -1.220 4.193 +ATOM 1269 H1 HOH 409 7.137 -1.714 3.442 +ATOM 1270 H2 HOH 409 6.372 -0.461 3.808 +ATOM 1271 O HOH 410 6.809 -1.220 7.295 +ATOM 1272 H1 HOH 410 6.114 -1.865 7.165 +ATOM 1273 H2 HOH 410 6.611 -0.822 8.143 +ATOM 1274 O HOH 411 6.809 -1.220 10.397 +ATOM 1275 H1 HOH 411 7.237 -1.779 9.749 +ATOM 1276 H2 HOH 411 6.656 -0.394 9.938 +ATOM 1277 O HOH 412 6.809 -1.220 13.499 +ATOM 1278 H1 HOH 412 7.246 -1.962 13.082 +ATOM 1279 H2 HOH 412 7.495 -0.797 14.015 +ATOM 1280 O HOH 413 6.809 -1.220 16.601 +ATOM 1281 H1 HOH 413 6.251 -1.626 15.938 +ATOM 1282 H2 HOH 413 7.543 -1.826 16.702 +ATOM 1283 O HOH 414 6.809 1.882 -20.623 +ATOM 1284 H1 HOH 414 5.931 2.193 -20.403 +ATOM 1285 H2 HOH 414 6.686 1.358 -21.415 +ATOM 1286 O HOH 415 6.809 1.882 -17.521 +ATOM 1287 H1 HOH 415 7.730 2.098 -17.377 +ATOM 1288 H2 HOH 415 6.502 1.562 -16.673 +ATOM 1289 O HOH 416 6.809 1.882 -14.419 +ATOM 1290 H1 HOH 416 7.495 2.376 -14.867 +ATOM 1291 H2 HOH 416 6.123 1.772 -15.078 +ATOM 1292 O HOH 417 6.809 1.882 -11.317 +ATOM 1293 H1 HOH 417 7.320 2.685 -11.412 +ATOM 1294 H2 HOH 417 7.463 1.193 -11.201 +ATOM 1295 O HOH 418 6.809 1.882 -5.113 +ATOM 1296 H1 HOH 418 6.998 0.962 -4.928 +ATOM 1297 H2 HOH 418 7.566 2.356 -4.770 +ATOM 1298 O HOH 419 6.809 1.882 -2.011 +ATOM 1299 H1 HOH 419 6.811 0.927 -2.068 +ATOM 1300 H2 HOH 419 7.266 2.171 -2.800 +ATOM 1301 O HOH 420 6.809 1.882 1.091 +ATOM 1302 H1 HOH 420 6.152 2.317 0.548 +ATOM 1303 H2 HOH 420 6.392 1.065 1.363 +ATOM 1304 O HOH 421 6.809 1.882 4.193 +ATOM 1305 H1 HOH 421 7.293 1.260 3.649 +ATOM 1306 H2 HOH 421 7.333 1.962 4.990 +ATOM 1307 O HOH 422 6.809 1.882 7.295 +ATOM 1308 H1 HOH 422 6.271 1.732 8.073 +ATOM 1309 H2 HOH 422 6.221 2.315 6.677 +ATOM 1310 O HOH 423 6.809 1.882 10.397 +ATOM 1311 H1 HOH 423 7.098 1.277 9.715 +ATOM 1312 H2 HOH 423 7.492 1.834 11.066 +ATOM 1313 O HOH 424 6.809 1.882 13.499 +ATOM 1314 H1 HOH 424 6.633 1.364 14.285 +ATOM 1315 H2 HOH 424 6.588 1.299 12.773 +ATOM 1316 O HOH 425 6.809 1.882 16.601 +ATOM 1317 H1 HOH 425 7.668 1.839 16.182 +ATOM 1318 H2 HOH 425 6.203 1.557 15.936 +ATOM 1319 O HOH 426 6.809 4.984 -20.623 +ATOM 1320 H1 HOH 426 6.605 5.873 -20.912 +ATOM 1321 H2 HOH 426 7.153 5.092 -19.737 +ATOM 1322 O HOH 427 6.809 4.984 -17.521 +ATOM 1323 H1 HOH 427 7.429 4.649 -16.875 +ATOM 1324 H2 HOH 427 5.968 4.606 -17.265 +ATOM 1325 O HOH 428 6.809 4.984 -14.419 +ATOM 1326 H1 HOH 428 7.127 5.826 -14.743 +ATOM 1327 H2 HOH 428 5.964 4.865 -14.852 +ATOM 1328 O HOH 429 6.809 4.984 -11.317 +ATOM 1329 H1 HOH 429 7.499 5.105 -10.665 +ATOM 1330 H2 HOH 429 6.118 4.514 -10.851 +ATOM 1331 O HOH 430 6.809 4.984 1.091 +ATOM 1332 H1 HOH 430 6.923 5.912 1.297 +ATOM 1333 H2 HOH 430 7.218 4.876 0.233 +ATOM 1334 O HOH 431 6.809 4.984 4.193 +ATOM 1335 H1 HOH 431 6.533 4.323 3.559 +ATOM 1336 H2 HOH 431 6.832 4.519 5.029 +ATOM 1337 O HOH 432 6.809 4.984 7.295 +ATOM 1338 H1 HOH 432 7.432 5.024 6.570 +ATOM 1339 H2 HOH 432 5.958 4.866 6.873 +ATOM 1340 O HOH 433 6.809 4.984 10.397 +ATOM 1341 H1 HOH 433 6.981 5.484 11.195 +ATOM 1342 H2 HOH 433 7.466 5.293 9.774 +ATOM 1343 O HOH 434 6.809 4.984 13.499 +ATOM 1344 H1 HOH 434 5.881 4.813 13.341 +ATOM 1345 H2 HOH 434 6.836 5.363 14.378 +ATOM 1346 O HOH 435 6.809 4.984 16.601 +ATOM 1347 H1 HOH 435 7.622 5.099 16.110 +ATOM 1348 H2 HOH 435 6.876 4.105 16.974 +ATOM 1349 O HOH 436 6.809 8.086 -20.623 +ATOM 1350 H1 HOH 436 6.378 8.661 -21.255 +ATOM 1351 H2 HOH 436 7.735 8.120 -20.862 +ATOM 1352 O HOH 437 6.809 8.086 -17.521 +ATOM 1353 H1 HOH 437 6.218 7.397 -17.823 +ATOM 1354 H2 HOH 437 6.246 8.691 -17.039 +ATOM 1355 O HOH 438 6.809 8.086 -14.419 +ATOM 1356 H1 HOH 438 6.284 7.800 -13.672 +ATOM 1357 H2 HOH 438 6.199 8.582 -14.965 +ATOM 1358 O HOH 439 6.809 8.086 -11.317 +ATOM 1359 H1 HOH 439 6.617 8.684 -12.040 +ATOM 1360 H2 HOH 439 6.387 8.485 -10.557 +ATOM 1361 O HOH 440 6.809 8.086 -8.215 +ATOM 1362 H1 HOH 440 7.263 8.914 -8.058 +ATOM 1363 H2 HOH 440 6.706 8.045 -9.166 +ATOM 1364 O HOH 441 6.809 8.086 -5.113 +ATOM 1365 H1 HOH 441 6.228 7.802 -4.407 +ATOM 1366 H2 HOH 441 7.331 8.788 -4.726 +ATOM 1367 O HOH 442 6.809 8.086 1.091 +ATOM 1368 H1 HOH 442 7.145 8.852 1.555 +ATOM 1369 H2 HOH 442 6.081 8.423 0.569 +ATOM 1370 O HOH 443 6.809 8.086 4.193 +ATOM 1371 H1 HOH 443 6.006 8.094 4.714 +ATOM 1372 H2 HOH 443 7.273 8.881 4.454 +ATOM 1373 O HOH 444 6.809 8.086 7.295 +ATOM 1374 H1 HOH 444 7.108 8.905 6.901 +ATOM 1375 H2 HOH 444 6.199 8.359 7.981 +ATOM 1376 O HOH 445 6.809 8.086 10.397 +ATOM 1377 H1 HOH 445 7.447 7.595 10.915 +ATOM 1378 H2 HOH 445 6.196 7.423 10.080 +ATOM 1379 O HOH 446 6.809 8.086 13.499 +ATOM 1380 H1 HOH 446 6.399 8.691 12.881 +ATOM 1381 H2 HOH 446 6.221 7.332 13.522 +ATOM 1382 O HOH 447 6.809 8.086 16.601 +ATOM 1383 H1 HOH 447 6.064 8.196 16.011 +ATOM 1384 H2 HOH 447 6.815 7.152 16.810 +ATOM 1385 O HOH 448 6.809 11.188 -20.623 +ATOM 1386 H1 HOH 448 6.940 11.939 -21.202 +ATOM 1387 H2 HOH 448 6.599 10.465 -21.214 +ATOM 1388 O HOH 449 6.809 11.188 -17.521 +ATOM 1389 H1 HOH 449 6.159 10.485 -17.509 +ATOM 1390 H2 HOH 449 7.314 11.062 -16.719 +ATOM 1391 O HOH 450 6.809 11.188 -14.419 +ATOM 1392 H1 HOH 450 6.342 11.879 -14.889 +ATOM 1393 H2 HOH 450 7.560 10.985 -14.976 +ATOM 1394 O HOH 451 6.809 11.188 -11.317 +ATOM 1395 H1 HOH 451 6.772 11.565 -10.438 +ATOM 1396 H2 HOH 451 7.352 11.798 -11.817 +ATOM 1397 O HOH 452 6.809 11.188 -8.215 +ATOM 1398 H1 HOH 452 6.928 10.762 -7.366 +ATOM 1399 H2 HOH 452 6.073 10.725 -8.615 +ATOM 1400 O HOH 453 6.809 11.188 -5.113 +ATOM 1401 H1 HOH 453 7.430 11.402 -4.417 +ATOM 1402 H2 HOH 453 5.971 11.526 -4.799 +ATOM 1403 O HOH 454 6.809 11.188 -2.011 +ATOM 1404 H1 HOH 454 7.364 11.937 -1.795 +ATOM 1405 H2 HOH 454 7.077 10.505 -1.396 +ATOM 1406 O HOH 455 6.809 11.188 1.091 +ATOM 1407 H1 HOH 455 7.356 10.694 0.481 +ATOM 1408 H2 HOH 455 6.648 12.021 0.648 +ATOM 1409 O HOH 456 6.809 11.188 4.193 +ATOM 1410 H1 HOH 456 6.447 11.133 3.309 +ATOM 1411 H2 HOH 456 7.601 10.652 4.162 +ATOM 1412 O HOH 457 6.809 11.188 7.295 +ATOM 1413 H1 HOH 457 7.121 10.531 6.673 +ATOM 1414 H2 HOH 457 6.023 10.800 7.680 +ATOM 1415 O HOH 458 6.809 11.188 10.397 +ATOM 1416 H1 HOH 458 6.196 10.466 10.533 +ATOM 1417 H2 HOH 458 7.128 11.400 11.274 +ATOM 1418 O HOH 459 6.809 11.188 13.499 +ATOM 1419 H1 HOH 459 7.474 11.868 13.606 +ATOM 1420 H2 HOH 459 7.053 10.738 12.691 +ATOM 1421 O HOH 460 6.809 11.188 16.601 +ATOM 1422 H1 HOH 460 6.685 10.247 16.724 +ATOM 1423 H2 HOH 460 6.266 11.405 15.844 +ATOM 1424 O HOH 461 6.809 14.290 -17.521 +ATOM 1425 H1 HOH 461 6.463 14.100 -18.393 +ATOM 1426 H2 HOH 461 7.432 13.584 -17.351 +ATOM 1427 O HOH 462 6.809 14.290 -14.419 +ATOM 1428 H1 HOH 462 6.144 14.741 -13.900 +ATOM 1429 H2 HOH 462 6.315 13.852 -15.112 +ATOM 1430 O HOH 463 6.809 14.290 -11.317 +ATOM 1431 H1 HOH 463 6.084 13.758 -11.645 +ATOM 1432 H2 HOH 463 6.471 14.686 -10.514 +ATOM 1433 O HOH 464 6.809 14.290 -8.215 +ATOM 1434 H1 HOH 464 6.250 13.745 -7.662 +ATOM 1435 H2 HOH 464 7.384 13.669 -8.662 +ATOM 1436 O HOH 465 6.809 14.290 -5.113 +ATOM 1437 H1 HOH 465 6.094 13.874 -4.633 +ATOM 1438 H2 HOH 465 6.482 14.370 -6.009 +ATOM 1439 O HOH 466 6.809 14.290 -2.011 +ATOM 1440 H1 HOH 466 7.558 14.469 -2.579 +ATOM 1441 H2 HOH 466 6.304 15.103 -2.018 +ATOM 1442 O HOH 467 6.809 14.290 1.091 +ATOM 1443 H1 HOH 467 7.485 13.993 0.483 +ATOM 1444 H2 HOH 467 6.970 13.790 1.891 +ATOM 1445 O HOH 468 6.809 14.290 4.193 +ATOM 1446 H1 HOH 468 6.009 14.337 3.670 +ATOM 1447 H2 HOH 468 7.208 13.455 3.949 +ATOM 1448 O HOH 469 6.809 14.290 7.295 +ATOM 1449 H1 HOH 469 7.322 13.540 6.996 +ATOM 1450 H2 HOH 469 6.247 13.937 7.984 +ATOM 1451 O HOH 470 6.809 14.290 10.397 +ATOM 1452 H1 HOH 470 6.417 14.519 11.240 +ATOM 1453 H2 HOH 470 7.267 15.085 10.123 +ATOM 1454 O HOH 471 6.809 14.290 13.499 +ATOM 1455 H1 HOH 471 7.541 14.734 13.927 +ATOM 1456 H2 HOH 471 7.221 13.638 12.933 +ATOM 1457 O HOH 472 6.809 17.392 -14.419 +ATOM 1458 H1 HOH 472 7.008 17.656 -15.317 +ATOM 1459 H2 HOH 472 6.126 18.000 -14.136 +ATOM 1460 O HOH 473 6.809 17.392 -11.317 +ATOM 1461 H1 HOH 473 7.427 18.021 -11.689 +ATOM 1462 H2 HOH 473 6.227 17.921 -10.772 +ATOM 1463 O HOH 474 6.809 17.392 -8.215 +ATOM 1464 H1 HOH 474 6.586 16.839 -7.467 +ATOM 1465 H2 HOH 474 6.296 17.034 -8.939 +ATOM 1466 O HOH 475 6.809 17.392 -5.113 +ATOM 1467 H1 HOH 475 7.402 17.182 -4.392 +ATOM 1468 H2 HOH 475 6.750 18.347 -5.105 +ATOM 1469 O HOH 476 6.809 17.392 -2.011 +ATOM 1470 H1 HOH 476 5.873 17.571 -2.095 +ATOM 1471 H2 HOH 476 7.099 17.959 -1.297 +ATOM 1472 O HOH 477 6.809 17.392 1.091 +ATOM 1473 H1 HOH 477 7.158 18.198 0.710 +ATOM 1474 H2 HOH 477 5.981 17.249 0.634 +ATOM 1475 O HOH 478 6.809 17.392 4.193 +ATOM 1476 H1 HOH 478 6.208 16.833 3.702 +ATOM 1477 H2 HOH 478 7.680 17.098 3.930 +ATOM 1478 O HOH 479 6.809 17.392 7.295 +ATOM 1479 H1 HOH 479 6.140 17.160 7.938 +ATOM 1480 H2 HOH 479 6.786 18.348 7.260 +ATOM 1481 O HOH 480 6.809 17.392 10.397 +ATOM 1482 H1 HOH 480 7.145 17.365 11.293 +ATOM 1483 H2 HOH 480 7.424 17.955 9.927 +ATOM 1484 O HOH 481 6.809 20.494 -11.317 +ATOM 1485 H1 HOH 481 7.383 20.233 -10.598 +ATOM 1486 H2 HOH 481 7.401 20.644 -12.054 +ATOM 1487 O HOH 482 6.809 20.494 -8.215 +ATOM 1488 H1 HOH 482 6.612 20.629 -7.288 +ATOM 1489 H2 HOH 482 7.513 21.115 -8.404 +ATOM 1490 O HOH 483 6.809 20.494 -5.113 +ATOM 1491 H1 HOH 483 6.807 19.579 -4.835 +ATOM 1492 H2 HOH 483 7.736 20.722 -5.180 +ATOM 1493 O HOH 484 6.809 20.494 -2.011 +ATOM 1494 H1 HOH 484 7.305 20.011 -1.351 +ATOM 1495 H2 HOH 484 7.323 20.402 -2.813 +ATOM 1496 O HOH 485 6.809 20.494 1.091 +ATOM 1497 H1 HOH 485 6.182 20.486 1.814 +ATOM 1498 H2 HOH 485 7.128 21.396 1.061 +ATOM 1499 O HOH 486 6.809 20.494 4.193 +ATOM 1500 H1 HOH 486 7.241 20.550 5.045 +ATOM 1501 H2 HOH 486 7.018 21.323 3.763 +ATOM 1502 O HOH 487 6.809 20.494 7.295 +ATOM 1503 H1 HOH 487 7.492 20.384 6.634 +ATOM 1504 H2 HOH 487 6.757 21.440 7.432 +ATOM 1505 O HOH 488 6.809 23.596 -8.215 +ATOM 1506 H1 HOH 488 6.202 22.955 -7.846 +ATOM 1507 H2 HOH 488 7.677 23.267 -7.985 +ATOM 1508 O HOH 489 6.809 23.596 -5.113 +ATOM 1509 H1 HOH 489 6.580 23.945 -4.252 +ATOM 1510 H2 HOH 489 7.765 23.635 -5.141 +ATOM 1511 O HOH 490 6.809 23.596 -2.011 +ATOM 1512 H1 HOH 490 6.352 24.326 -1.593 +ATOM 1513 H2 HOH 490 6.981 22.982 -1.298 +ATOM 1514 O HOH 491 6.809 23.596 1.091 +ATOM 1515 H1 HOH 491 6.734 24.427 1.560 +ATOM 1516 H2 HOH 491 6.030 23.104 1.350 +ATOM 1517 O HOH 492 6.809 23.596 4.193 +ATOM 1518 H1 HOH 492 6.955 23.345 3.281 +ATOM 1519 H2 HOH 492 6.093 24.231 4.156 +ATOM 1520 O HOH 493 9.911 -13.628 -8.215 +ATOM 1521 H1 HOH 493 9.124 -13.342 -8.679 +ATOM 1522 H2 HOH 493 10.196 -14.411 -8.687 +ATOM 1523 O HOH 494 9.911 -13.628 -5.113 +ATOM 1524 H1 HOH 494 9.527 -13.203 -5.879 +ATOM 1525 H2 HOH 494 9.343 -13.372 -4.387 +ATOM 1526 O HOH 495 9.911 -13.628 -2.011 +ATOM 1527 H1 HOH 495 9.912 -14.552 -1.760 +ATOM 1528 H2 HOH 495 9.021 -13.330 -1.823 +ATOM 1529 O HOH 496 9.911 -13.628 1.091 +ATOM 1530 H1 HOH 496 9.141 -13.474 0.544 +ATOM 1531 H2 HOH 496 9.798 -14.521 1.417 +ATOM 1532 O HOH 497 9.911 -13.628 4.193 +ATOM 1533 H1 HOH 497 9.780 -14.576 4.165 +ATOM 1534 H2 HOH 497 10.705 -13.481 3.680 +ATOM 1535 O HOH 498 9.911 -10.526 -14.419 +ATOM 1536 H1 HOH 498 10.566 -10.620 -13.727 +ATOM 1537 H2 HOH 498 9.115 -10.906 -14.049 +ATOM 1538 O HOH 499 9.911 -10.526 -11.317 +ATOM 1539 H1 HOH 499 10.459 -11.105 -10.787 +ATOM 1540 H2 HOH 499 9.027 -10.650 -10.972 +ATOM 1541 O HOH 500 9.911 -10.526 -8.215 +ATOM 1542 H1 HOH 500 9.872 -9.634 -8.559 +ATOM 1543 H2 HOH 500 10.262 -11.047 -8.937 +ATOM 1544 O HOH 501 9.911 -10.526 -5.113 +ATOM 1545 H1 HOH 501 9.702 -9.693 -4.691 +ATOM 1546 H2 HOH 501 10.336 -10.280 -5.934 +ATOM 1547 O HOH 502 9.911 -10.526 -2.011 +ATOM 1548 H1 HOH 502 10.676 -10.164 -1.565 +ATOM 1549 H2 HOH 502 10.264 -11.220 -2.568 +ATOM 1550 O HOH 503 9.911 -10.526 1.091 +ATOM 1551 H1 HOH 503 9.126 -10.902 1.489 +ATOM 1552 H2 HOH 503 10.121 -11.119 0.369 +ATOM 1553 O HOH 504 9.911 -10.526 4.193 +ATOM 1554 H1 HOH 504 9.280 -10.878 3.565 +ATOM 1555 H2 HOH 504 10.560 -10.075 3.654 +ATOM 1556 O HOH 505 9.911 -10.526 7.295 +ATOM 1557 H1 HOH 505 9.920 -11.440 7.581 +ATOM 1558 H2 HOH 505 9.036 -10.213 7.523 +ATOM 1559 O HOH 506 9.911 -10.526 10.397 +ATOM 1560 H1 HOH 506 9.158 -10.440 10.981 +ATOM 1561 H2 HOH 506 9.886 -9.738 9.855 +ATOM 1562 O HOH 507 9.911 -7.424 -17.521 +ATOM 1563 H1 HOH 507 10.681 -7.395 -18.089 +ATOM 1564 H2 HOH 507 10.006 -8.240 -17.030 +ATOM 1565 O HOH 508 9.911 -7.424 -14.419 +ATOM 1566 H1 HOH 508 9.068 -7.873 -14.471 +ATOM 1567 H2 HOH 508 10.264 -7.674 -13.566 +ATOM 1568 O HOH 509 9.911 -7.424 -11.317 +ATOM 1569 H1 HOH 509 9.670 -7.006 -12.144 +ATOM 1570 H2 HOH 509 10.491 -8.142 -11.571 +ATOM 1571 O HOH 510 9.911 -7.424 -8.215 +ATOM 1572 H1 HOH 510 10.204 -8.291 -7.935 +ATOM 1573 H2 HOH 510 9.484 -7.576 -9.058 +ATOM 1574 O HOH 511 9.911 -7.424 -5.113 +ATOM 1575 H1 HOH 511 10.706 -7.165 -4.647 +ATOM 1576 H2 HOH 511 10.141 -7.352 -6.039 +ATOM 1577 O HOH 512 9.911 -7.424 -2.011 +ATOM 1578 H1 HOH 512 10.494 -7.280 -2.756 +ATOM 1579 H2 HOH 512 10.289 -6.900 -1.305 +ATOM 1580 O HOH 513 9.911 -7.424 1.091 +ATOM 1581 H1 HOH 513 10.187 -8.315 0.874 +ATOM 1582 H2 HOH 513 10.039 -6.930 0.282 +ATOM 1583 O HOH 514 9.911 -7.424 4.193 +ATOM 1584 H1 HOH 514 9.205 -7.842 3.700 +ATOM 1585 H2 HOH 514 10.616 -8.071 4.195 +ATOM 1586 O HOH 515 9.911 -7.424 7.295 +ATOM 1587 H1 HOH 515 10.592 -7.411 7.967 +ATOM 1588 H2 HOH 515 10.146 -8.160 6.730 +ATOM 1589 O HOH 516 9.911 -7.424 10.397 +ATOM 1590 H1 HOH 516 9.719 -8.136 9.787 +ATOM 1591 H2 HOH 516 10.539 -6.872 9.932 +ATOM 1592 O HOH 517 9.911 -7.424 13.499 +ATOM 1593 H1 HOH 517 9.516 -6.935 12.778 +ATOM 1594 H2 HOH 517 10.164 -8.260 13.108 +ATOM 1595 O HOH 518 9.911 -4.322 -17.521 +ATOM 1596 H1 HOH 518 9.307 -4.926 -17.089 +ATOM 1597 H2 HOH 518 10.733 -4.809 -17.584 +ATOM 1598 O HOH 519 9.911 -4.322 -14.419 +ATOM 1599 H1 HOH 519 10.368 -3.702 -13.852 +ATOM 1600 H2 HOH 519 9.362 -3.774 -14.980 +ATOM 1601 O HOH 520 9.911 -4.322 -11.317 +ATOM 1602 H1 HOH 520 10.389 -5.043 -11.726 +ATOM 1603 H2 HOH 520 10.508 -3.987 -10.648 +ATOM 1604 O HOH 521 9.911 -4.322 -8.215 +ATOM 1605 H1 HOH 521 9.511 -3.850 -8.945 +ATOM 1606 H2 HOH 521 10.691 -3.812 -7.998 +ATOM 1607 O HOH 522 9.911 -4.322 -5.113 +ATOM 1608 H1 HOH 522 9.048 -4.692 -4.925 +ATOM 1609 H2 HOH 522 10.457 -4.602 -4.378 +ATOM 1610 O HOH 523 9.911 -4.322 -2.011 +ATOM 1611 H1 HOH 523 9.218 -4.681 -2.564 +ATOM 1612 H2 HOH 523 10.370 -3.700 -2.575 +ATOM 1613 O HOH 524 9.911 -4.322 1.091 +ATOM 1614 H1 HOH 524 8.956 -4.308 1.157 +ATOM 1615 H2 HOH 524 10.187 -4.965 1.744 +ATOM 1616 O HOH 525 9.911 -4.322 4.193 +ATOM 1617 H1 HOH 525 8.976 -4.146 4.301 +ATOM 1618 H2 HOH 525 10.040 -5.184 4.590 +ATOM 1619 O HOH 526 9.911 -4.322 7.295 +ATOM 1620 H1 HOH 526 9.340 -4.435 6.535 +ATOM 1621 H2 HOH 526 9.363 -4.557 8.044 +ATOM 1622 O HOH 527 9.911 -4.322 10.397 +ATOM 1623 H1 HOH 527 9.842 -3.379 10.543 +ATOM 1624 H2 HOH 527 9.116 -4.549 9.915 +ATOM 1625 O HOH 528 9.911 -4.322 13.499 +ATOM 1626 H1 HOH 528 10.692 -4.699 13.904 +ATOM 1627 H2 HOH 528 9.359 -4.064 14.237 +ATOM 1628 O HOH 529 9.911 -1.220 -20.623 +ATOM 1629 H1 HOH 529 10.440 -1.399 -21.400 +ATOM 1630 H2 HOH 529 9.677 -0.295 -20.700 +ATOM 1631 O HOH 530 9.911 -1.220 -17.521 +ATOM 1632 H1 HOH 530 10.564 -1.919 -17.544 +ATOM 1633 H2 HOH 530 9.951 -0.827 -18.393 +ATOM 1634 O HOH 531 9.911 -1.220 -14.419 +ATOM 1635 H1 HOH 531 10.803 -1.319 -14.086 +ATOM 1636 H2 HOH 531 9.382 -1.044 -13.641 +ATOM 1637 O HOH 532 9.911 -1.220 -11.317 +ATOM 1638 H1 HOH 532 10.524 -0.500 -11.171 +ATOM 1639 H2 HOH 532 10.453 -1.931 -11.657 +ATOM 1640 O HOH 533 9.911 -1.220 -8.215 +ATOM 1641 H1 HOH 533 9.679 -2.100 -7.918 +ATOM 1642 H2 HOH 533 10.175 -1.337 -9.128 +ATOM 1643 O HOH 534 9.911 -1.220 -5.113 +ATOM 1644 H1 HOH 534 9.234 -0.548 -5.031 +ATOM 1645 H2 HOH 534 9.451 -1.982 -5.464 +ATOM 1646 O HOH 535 9.911 -1.220 -2.011 +ATOM 1647 H1 HOH 535 9.374 -1.999 -2.157 +ATOM 1648 H2 HOH 535 10.682 -1.354 -2.561 +ATOM 1649 O HOH 536 9.911 -1.220 1.091 +ATOM 1650 H1 HOH 536 10.349 -1.915 1.582 +ATOM 1651 H2 HOH 536 10.295 -0.410 1.427 +ATOM 1652 O HOH 537 9.911 -1.220 4.193 +ATOM 1653 H1 HOH 537 10.686 -0.793 4.558 +ATOM 1654 H2 HOH 537 9.338 -0.498 3.937 +ATOM 1655 O HOH 538 9.911 -1.220 7.295 +ATOM 1656 H1 HOH 538 9.183 -0.871 6.781 +ATOM 1657 H2 HOH 538 10.130 -0.518 7.908 +ATOM 1658 O HOH 539 9.911 -1.220 10.397 +ATOM 1659 H1 HOH 539 10.100 -2.158 10.413 +ATOM 1660 H2 HOH 539 9.115 -1.127 10.920 +ATOM 1661 O HOH 540 9.911 -1.220 13.499 +ATOM 1662 H1 HOH 540 9.497 -1.173 14.361 +ATOM 1663 H2 HOH 540 9.370 -1.837 13.007 +ATOM 1664 O HOH 541 9.911 -1.220 16.601 +ATOM 1665 H1 HOH 541 9.204 -1.794 16.896 +ATOM 1666 H2 HOH 541 9.484 -0.379 16.437 +ATOM 1667 O HOH 542 9.911 1.882 -20.623 +ATOM 1668 H1 HOH 542 10.450 2.077 -19.857 +ATOM 1669 H2 HOH 542 10.461 1.317 -21.166 +ATOM 1670 O HOH 543 9.911 1.882 -17.521 +ATOM 1671 H1 HOH 543 9.288 2.321 -16.943 +ATOM 1672 H2 HOH 543 9.804 0.952 -17.324 +ATOM 1673 O HOH 544 9.911 1.882 -14.419 +ATOM 1674 H1 HOH 544 10.775 1.510 -14.594 +ATOM 1675 H2 HOH 544 10.060 2.513 -13.716 +ATOM 1676 O HOH 545 9.911 1.882 -11.317 +ATOM 1677 H1 HOH 545 10.382 1.218 -11.821 +ATOM 1678 H2 HOH 545 10.105 2.705 -11.764 +ATOM 1679 O HOH 546 9.911 1.882 -8.215 +ATOM 1680 H1 HOH 546 9.261 2.319 -7.666 +ATOM 1681 H2 HOH 546 10.748 2.254 -7.938 +ATOM 1682 O HOH 547 9.911 1.882 -5.113 +ATOM 1683 H1 HOH 547 9.377 1.317 -4.555 +ATOM 1684 H2 HOH 547 10.224 2.571 -4.527 +ATOM 1685 O HOH 548 9.911 1.882 -2.011 +ATOM 1686 H1 HOH 548 9.845 2.644 -2.586 +ATOM 1687 H2 HOH 548 10.061 1.146 -2.604 +ATOM 1688 O HOH 549 9.911 1.882 1.091 +ATOM 1689 H1 HOH 549 9.464 2.672 1.393 +ATOM 1690 H2 HOH 549 9.609 1.765 0.190 +ATOM 1691 O HOH 550 9.911 1.882 4.193 +ATOM 1692 H1 HOH 550 10.552 1.355 4.670 +ATOM 1693 H2 HOH 550 9.183 1.986 4.806 +ATOM 1694 O HOH 551 9.911 1.882 7.295 +ATOM 1695 H1 HOH 551 9.462 1.814 6.453 +ATOM 1696 H2 HOH 551 10.652 1.282 7.220 +ATOM 1697 O HOH 552 9.911 1.882 10.397 +ATOM 1698 H1 HOH 552 9.024 1.559 10.241 +ATOM 1699 H2 HOH 552 10.143 2.344 9.592 +ATOM 1700 O HOH 553 9.911 1.882 13.499 +ATOM 1701 H1 HOH 553 9.682 2.250 14.352 +ATOM 1702 H2 HOH 553 9.256 1.201 13.349 +ATOM 1703 O HOH 554 9.911 1.882 16.601 +ATOM 1704 H1 HOH 554 9.450 1.268 16.030 +ATOM 1705 H2 HOH 554 10.823 1.838 16.315 +ATOM 1706 O HOH 555 9.911 4.984 -20.623 +ATOM 1707 H1 HOH 555 9.270 4.850 -21.321 +ATOM 1708 H2 HOH 555 9.422 4.827 -19.816 +ATOM 1709 O HOH 556 9.911 4.984 -17.521 +ATOM 1710 H1 HOH 556 10.344 5.257 -16.713 +ATOM 1711 H2 HOH 556 9.206 4.405 -17.232 +ATOM 1712 O HOH 557 9.911 4.984 -14.419 +ATOM 1713 H1 HOH 557 9.233 5.603 -14.150 +ATOM 1714 H2 HOH 557 10.022 4.406 -13.665 +ATOM 1715 O HOH 558 9.911 4.984 -11.317 +ATOM 1716 H1 HOH 558 10.552 5.657 -11.090 +ATOM 1717 H2 HOH 558 10.097 4.263 -10.716 +ATOM 1718 O HOH 559 9.911 4.984 -8.215 +ATOM 1719 H1 HOH 559 9.189 5.110 -7.600 +ATOM 1720 H2 HOH 559 10.577 4.518 -7.710 +ATOM 1721 O HOH 560 9.911 4.984 -5.113 +ATOM 1722 H1 HOH 560 10.464 5.488 -4.516 +ATOM 1723 H2 HOH 560 10.515 4.653 -5.778 +ATOM 1724 O HOH 561 9.911 4.984 1.091 +ATOM 1725 H1 HOH 561 10.087 4.895 0.155 +ATOM 1726 H2 HOH 561 10.572 5.602 1.402 +ATOM 1727 O HOH 562 9.911 4.984 4.193 +ATOM 1728 H1 HOH 562 9.354 4.485 4.791 +ATOM 1729 H2 HOH 562 10.491 4.330 3.803 +ATOM 1730 O HOH 563 9.911 4.984 7.295 +ATOM 1731 H1 HOH 563 10.604 5.520 7.680 +ATOM 1732 H2 HOH 563 10.249 4.735 6.435 +ATOM 1733 O HOH 564 9.911 4.984 10.397 +ATOM 1734 H1 HOH 564 9.302 4.620 9.755 +ATOM 1735 H2 HOH 564 10.636 5.325 9.874 +ATOM 1736 O HOH 565 9.911 4.984 13.499 +ATOM 1737 H1 HOH 565 9.443 4.694 14.282 +ATOM 1738 H2 HOH 565 10.823 5.059 13.779 +ATOM 1739 O HOH 566 9.911 4.984 16.601 +ATOM 1740 H1 HOH 566 9.595 4.341 17.236 +ATOM 1741 H2 HOH 566 10.014 4.489 15.789 +ATOM 1742 O HOH 567 9.911 8.086 -20.623 +ATOM 1743 H1 HOH 567 9.340 8.753 -20.243 +ATOM 1744 H2 HOH 567 10.722 8.552 -20.826 +ATOM 1745 O HOH 568 9.911 8.086 -17.521 +ATOM 1746 H1 HOH 568 10.334 8.724 -18.096 +ATOM 1747 H2 HOH 568 8.976 8.275 -17.600 +ATOM 1748 O HOH 569 9.911 8.086 -14.419 +ATOM 1749 H1 HOH 569 10.554 7.910 -15.106 +ATOM 1750 H2 HOH 569 10.212 7.571 -13.671 +ATOM 1751 O HOH 570 9.911 8.086 -11.317 +ATOM 1752 H1 HOH 570 10.438 8.576 -11.948 +ATOM 1753 H2 HOH 570 10.550 7.600 -10.796 +ATOM 1754 O HOH 571 9.911 8.086 -8.215 +ATOM 1755 H1 HOH 571 10.505 7.592 -8.780 +ATOM 1756 H2 HOH 571 9.215 8.384 -8.801 +ATOM 1757 O HOH 572 9.911 8.086 -5.113 +ATOM 1758 H1 HOH 572 10.509 8.298 -5.829 +ATOM 1759 H2 HOH 572 9.187 8.704 -5.214 +ATOM 1760 O HOH 573 9.911 8.086 1.091 +ATOM 1761 H1 HOH 573 9.279 8.561 1.631 +ATOM 1762 H2 HOH 573 9.729 7.163 1.265 +ATOM 1763 O HOH 574 9.911 8.086 4.193 +ATOM 1764 H1 HOH 574 9.329 7.330 4.269 +ATOM 1765 H2 HOH 574 9.548 8.597 3.470 +ATOM 1766 O HOH 575 9.911 8.086 7.295 +ATOM 1767 H1 HOH 575 10.190 8.921 7.670 +ATOM 1768 H2 HOH 575 10.635 7.488 7.478 +ATOM 1769 O HOH 576 9.911 8.086 10.397 +ATOM 1770 H1 HOH 576 9.068 8.218 9.964 +ATOM 1771 H2 HOH 576 10.034 7.137 10.400 +ATOM 1772 O HOH 577 9.911 8.086 13.499 +ATOM 1773 H1 HOH 577 9.300 7.710 14.132 +ATOM 1774 H2 HOH 577 9.876 9.028 13.664 +ATOM 1775 O HOH 578 9.911 8.086 16.601 +ATOM 1776 H1 HOH 578 10.444 7.335 16.862 +ATOM 1777 H2 HOH 578 9.042 7.719 16.439 +ATOM 1778 O HOH 579 9.911 11.188 -20.623 +ATOM 1779 H1 HOH 579 10.733 11.650 -20.457 +ATOM 1780 H2 HOH 579 9.439 11.751 -21.237 +ATOM 1781 O HOH 580 9.911 11.188 -17.521 +ATOM 1782 H1 HOH 580 9.251 11.694 -17.996 +ATOM 1783 H2 HOH 580 9.455 10.869 -16.743 +ATOM 1784 O HOH 581 9.911 11.188 -14.419 +ATOM 1785 H1 HOH 581 10.634 11.223 -13.793 +ATOM 1786 H2 HOH 581 9.291 10.569 -14.035 +ATOM 1787 O HOH 582 9.911 11.188 -11.317 +ATOM 1788 H1 HOH 582 10.415 10.611 -10.744 +ATOM 1789 H2 HOH 582 10.409 11.209 -12.134 +ATOM 1790 O HOH 583 9.911 11.188 -8.215 +ATOM 1791 H1 HOH 583 9.421 11.164 -7.394 +ATOM 1792 H2 HOH 583 9.252 11.383 -8.882 +ATOM 1793 O HOH 584 9.911 11.188 -5.113 +ATOM 1794 H1 HOH 584 9.899 11.932 -5.715 +ATOM 1795 H2 HOH 584 10.668 11.348 -4.549 +ATOM 1796 O HOH 585 9.911 11.188 -2.011 +ATOM 1797 H1 HOH 585 9.686 11.798 -2.713 +ATOM 1798 H2 HOH 585 9.082 11.025 -1.561 +ATOM 1799 O HOH 586 9.911 11.188 1.091 +ATOM 1800 H1 HOH 586 9.948 10.836 1.980 +ATOM 1801 H2 HOH 586 9.196 11.824 1.114 +ATOM 1802 O HOH 587 9.911 11.188 4.193 +ATOM 1803 H1 HOH 587 10.160 12.076 4.450 +ATOM 1804 H2 HOH 587 10.725 10.790 3.887 +ATOM 1805 O HOH 588 9.911 11.188 7.295 +ATOM 1806 H1 HOH 588 10.545 10.815 6.683 +ATOM 1807 H2 HOH 588 9.114 11.298 6.777 +ATOM 1808 O HOH 589 9.911 11.188 10.397 +ATOM 1809 H1 HOH 589 10.322 11.723 11.077 +ATOM 1810 H2 HOH 589 9.073 10.923 10.775 +ATOM 1811 O HOH 590 9.911 11.188 13.499 +ATOM 1812 H1 HOH 590 9.252 11.856 13.313 +ATOM 1813 H2 HOH 590 9.668 10.844 14.359 +ATOM 1814 O HOH 591 9.911 11.188 16.601 +ATOM 1815 H1 HOH 591 9.489 10.330 16.565 +ATOM 1816 H2 HOH 591 10.775 11.015 16.975 +ATOM 1817 O HOH 592 9.911 14.290 -17.521 +ATOM 1818 H1 HOH 592 9.736 14.396 -16.586 +ATOM 1819 H2 HOH 592 10.830 14.028 -17.565 +ATOM 1820 O HOH 593 9.911 14.290 -14.419 +ATOM 1821 H1 HOH 593 9.957 13.525 -14.992 +ATOM 1822 H2 HOH 593 10.745 14.289 -13.950 +ATOM 1823 O HOH 594 9.911 14.290 -11.317 +ATOM 1824 H1 HOH 594 9.275 14.889 -11.708 +ATOM 1825 H2 HOH 594 9.441 13.460 -11.236 +ATOM 1826 O HOH 595 9.911 14.290 -8.215 +ATOM 1827 H1 HOH 595 10.073 14.991 -8.846 +ATOM 1828 H2 HOH 595 9.786 14.742 -7.381 +ATOM 1829 O HOH 596 9.911 14.290 -5.113 +ATOM 1830 H1 HOH 596 9.082 14.098 -5.550 +ATOM 1831 H2 HOH 596 9.938 15.245 -5.060 +ATOM 1832 O HOH 597 9.911 14.290 -2.011 +ATOM 1833 H1 HOH 597 10.824 14.502 -1.817 +ATOM 1834 H2 HOH 597 9.591 13.861 -1.218 +ATOM 1835 O HOH 598 9.911 14.290 1.091 +ATOM 1836 H1 HOH 598 9.782 14.164 0.151 +ATOM 1837 H2 HOH 598 10.303 13.471 1.392 +ATOM 1838 O HOH 599 9.911 14.290 4.193 +ATOM 1839 H1 HOH 599 10.113 14.992 4.812 +ATOM 1840 H2 HOH 599 9.415 13.653 4.707 +ATOM 1841 O HOH 600 9.911 14.290 7.295 +ATOM 1842 H1 HOH 600 10.494 14.748 7.901 +ATOM 1843 H2 HOH 600 9.662 13.491 7.760 +ATOM 1844 O HOH 601 9.911 14.290 10.397 +ATOM 1845 H1 HOH 601 9.533 13.698 9.747 +ATOM 1846 H2 HOH 601 10.796 13.955 10.541 +ATOM 1847 O HOH 602 9.911 14.290 13.499 +ATOM 1848 H1 HOH 602 9.642 14.103 12.600 +ATOM 1849 H2 HOH 602 10.400 13.514 13.770 +ATOM 1850 O HOH 603 9.911 17.392 -17.521 +ATOM 1851 H1 HOH 603 10.675 17.950 -17.377 +ATOM 1852 H2 HOH 603 9.173 17.908 -17.196 +ATOM 1853 O HOH 604 9.911 17.392 -14.419 +ATOM 1854 H1 HOH 604 10.083 16.624 -14.963 +ATOM 1855 H2 HOH 604 9.363 17.064 -13.706 +ATOM 1856 O HOH 605 9.911 17.392 -11.317 +ATOM 1857 H1 HOH 605 9.240 17.585 -11.972 +ATOM 1858 H2 HOH 605 10.639 17.029 -11.820 +ATOM 1859 O HOH 606 9.911 17.392 -8.215 +ATOM 1860 H1 HOH 606 9.177 17.714 -8.738 +ATOM 1861 H2 HOH 606 9.605 16.558 -7.860 +ATOM 1862 O HOH 607 9.911 17.392 -5.113 +ATOM 1863 H1 HOH 607 9.342 16.890 -4.530 +ATOM 1864 H2 HOH 607 9.521 17.285 -5.980 +ATOM 1865 O HOH 608 9.911 17.392 -2.011 +ATOM 1866 H1 HOH 608 10.320 16.816 -2.656 +ATOM 1867 H2 HOH 608 10.292 18.253 -2.182 +ATOM 1868 O HOH 609 9.911 17.392 1.091 +ATOM 1869 H1 HOH 609 9.144 17.352 0.520 +ATOM 1870 H2 HOH 609 9.586 17.780 1.903 +ATOM 1871 O HOH 610 9.911 17.392 4.193 +ATOM 1872 H1 HOH 610 10.304 16.899 4.913 +ATOM 1873 H2 HOH 610 10.333 17.046 3.407 +ATOM 1874 O HOH 611 9.911 17.392 7.295 +ATOM 1875 H1 HOH 611 9.266 16.829 7.722 +ATOM 1876 H2 HOH 611 9.783 17.238 6.360 +ATOM 1877 O HOH 612 9.911 17.392 10.397 +ATOM 1878 H1 HOH 612 9.671 16.685 10.995 +ATOM 1879 H2 HOH 612 9.125 17.539 9.872 +ATOM 1880 O HOH 613 9.911 17.392 13.499 +ATOM 1881 H1 HOH 613 10.531 17.493 12.778 +ATOM 1882 H2 HOH 613 9.051 17.393 13.079 +ATOM 1883 O HOH 614 9.911 20.494 -14.419 +ATOM 1884 H1 HOH 614 10.115 20.134 -15.282 +ATOM 1885 H2 HOH 614 9.115 20.037 -14.150 +ATOM 1886 O HOH 615 9.911 20.494 -11.317 +ATOM 1887 H1 HOH 615 10.029 21.403 -11.595 +ATOM 1888 H2 HOH 615 10.687 20.302 -10.791 +ATOM 1889 O HOH 616 9.911 20.494 -8.215 +ATOM 1890 H1 HOH 616 10.270 20.993 -7.481 +ATOM 1891 H2 HOH 616 10.675 20.092 -8.629 +ATOM 1892 O HOH 617 9.911 20.494 -5.113 +ATOM 1893 H1 HOH 617 10.471 20.733 -5.851 +ATOM 1894 H2 HOH 617 9.352 19.796 -5.452 +ATOM 1895 O HOH 618 9.911 20.494 -2.011 +ATOM 1896 H1 HOH 618 10.723 20.977 -2.167 +ATOM 1897 H2 HOH 618 9.690 20.685 -1.100 +ATOM 1898 O HOH 619 9.911 20.494 1.091 +ATOM 1899 H1 HOH 619 10.526 20.520 1.824 +ATOM 1900 H2 HOH 619 9.221 19.897 1.378 +ATOM 1901 O HOH 620 9.911 20.494 4.193 +ATOM 1902 H1 HOH 620 9.574 19.605 4.301 +ATOM 1903 H2 HOH 620 9.332 20.893 3.543 +ATOM 1904 O HOH 621 9.911 20.494 7.295 +ATOM 1905 H1 HOH 621 10.163 19.855 6.629 +ATOM 1906 H2 HOH 621 9.074 20.174 7.631 +ATOM 1907 O HOH 622 9.911 20.494 10.397 +ATOM 1908 H1 HOH 622 10.468 20.364 11.164 +ATOM 1909 H2 HOH 622 10.402 20.102 9.675 +ATOM 1910 O HOH 623 9.911 23.596 -8.215 +ATOM 1911 H1 HOH 623 9.313 23.137 -8.805 +ATOM 1912 H2 HOH 623 9.932 23.055 -7.426 +ATOM 1913 O HOH 624 9.911 23.596 -5.113 +ATOM 1914 H1 HOH 624 9.876 23.966 -4.231 +ATOM 1915 H2 HOH 624 8.994 23.519 -5.377 +ATOM 1916 O HOH 625 9.911 23.596 -2.011 +ATOM 1917 H1 HOH 625 10.078 24.074 -2.823 +ATOM 1918 H2 HOH 625 10.777 23.319 -1.714 +ATOM 1919 O HOH 626 9.911 23.596 1.091 +ATOM 1920 H1 HOH 626 9.410 24.134 0.478 +ATOM 1921 H2 HOH 626 10.480 24.217 1.546 +ATOM 1922 O HOH 627 9.911 23.596 4.193 +ATOM 1923 H1 HOH 627 9.290 23.058 4.683 +ATOM 1924 H2 HOH 627 9.538 24.477 4.219 +ATOM 1925 O HOH 628 13.013 -13.628 -8.215 +ATOM 1926 H1 HOH 628 13.667 -13.717 -8.908 +ATOM 1927 H2 HOH 628 12.452 -12.909 -8.505 +ATOM 1928 O HOH 629 13.013 -13.628 -5.113 +ATOM 1929 H1 HOH 629 13.507 -14.079 -5.798 +ATOM 1930 H2 HOH 629 13.683 -13.268 -4.533 +ATOM 1931 O HOH 630 13.013 -13.628 -2.011 +ATOM 1932 H1 HOH 630 12.956 -13.665 -2.966 +ATOM 1933 H2 HOH 630 13.952 -13.637 -1.826 +ATOM 1934 O HOH 631 13.013 -13.628 1.091 +ATOM 1935 H1 HOH 631 13.871 -13.337 0.782 +ATOM 1936 H2 HOH 631 12.482 -12.832 1.111 +ATOM 1937 O HOH 632 13.013 -13.628 4.193 +ATOM 1938 H1 HOH 632 13.475 -13.388 4.996 +ATOM 1939 H2 HOH 632 12.604 -12.815 3.899 +ATOM 1940 O HOH 633 13.013 -10.526 -11.317 +ATOM 1941 H1 HOH 633 12.071 -10.636 -11.189 +ATOM 1942 H2 HOH 633 13.383 -11.389 -11.131 +ATOM 1943 O HOH 634 13.013 -10.526 -8.215 +ATOM 1944 H1 HOH 634 12.652 -9.888 -7.601 +ATOM 1945 H2 HOH 634 13.847 -10.148 -8.492 +ATOM 1946 O HOH 635 13.013 -10.526 -5.113 +ATOM 1947 H1 HOH 635 12.335 -11.009 -4.641 +ATOM 1948 H2 HOH 635 12.784 -10.632 -6.036 +ATOM 1949 O HOH 636 13.013 -10.526 -2.011 +ATOM 1950 H1 HOH 636 13.702 -10.631 -2.667 +ATOM 1951 H2 HOH 636 13.030 -11.343 -1.512 +ATOM 1952 O HOH 637 13.013 -10.526 1.091 +ATOM 1953 H1 HOH 637 13.597 -11.056 0.548 +ATOM 1954 H2 HOH 637 13.552 -9.788 1.373 +ATOM 1955 O HOH 638 13.013 -10.526 4.193 +ATOM 1956 H1 HOH 638 12.756 -11.020 4.972 +ATOM 1957 H2 HOH 638 12.494 -10.907 3.485 +ATOM 1958 O HOH 639 13.013 -10.526 7.295 +ATOM 1959 H1 HOH 639 12.284 -10.945 6.839 +ATOM 1960 H2 HOH 639 13.771 -10.685 6.733 +ATOM 1961 O HOH 640 13.013 -7.424 -14.419 +ATOM 1962 H1 HOH 640 13.493 -7.227 -13.615 +ATOM 1963 H2 HOH 640 13.662 -7.326 -15.116 +ATOM 1964 O HOH 641 13.013 -7.424 -11.317 +ATOM 1965 H1 HOH 641 13.800 -7.519 -11.854 +ATOM 1966 H2 HOH 641 12.331 -7.881 -11.809 +ATOM 1967 O HOH 642 13.013 -7.424 -8.215 +ATOM 1968 H1 HOH 642 12.865 -8.142 -8.831 +ATOM 1969 H2 HOH 642 13.962 -7.299 -8.217 +ATOM 1970 O HOH 643 13.013 -7.424 -5.113 +ATOM 1971 H1 HOH 643 12.816 -7.570 -6.038 +ATOM 1972 H2 HOH 643 12.217 -7.689 -4.653 +ATOM 1973 O HOH 644 13.013 -7.424 -2.011 +ATOM 1974 H1 HOH 644 13.535 -7.286 -2.801 +ATOM 1975 H2 HOH 644 13.573 -7.120 -1.297 +ATOM 1976 O HOH 645 13.013 -7.424 1.091 +ATOM 1977 H1 HOH 645 13.557 -7.175 0.344 +ATOM 1978 H2 HOH 645 12.588 -6.610 1.360 +ATOM 1979 O HOH 646 13.013 -7.424 4.193 +ATOM 1980 H1 HOH 646 13.865 -7.591 4.596 +ATOM 1981 H2 HOH 646 12.534 -8.247 4.296 +ATOM 1982 O HOH 647 13.013 -7.424 7.295 +ATOM 1983 H1 HOH 647 13.772 -7.008 6.887 +ATOM 1984 H2 HOH 647 12.402 -7.571 6.573 +ATOM 1985 O HOH 648 13.013 -7.424 10.397 +ATOM 1986 H1 HOH 648 13.580 -6.799 10.848 +ATOM 1987 H2 HOH 648 12.197 -7.413 10.897 +ATOM 1988 O HOH 649 13.013 -4.322 -17.521 +ATOM 1989 H1 HOH 649 13.371 -5.060 -18.016 +ATOM 1990 H2 HOH 649 13.314 -3.547 -17.996 +ATOM 1991 O HOH 650 13.013 -4.322 -14.419 +ATOM 1992 H1 HOH 650 13.409 -4.484 -13.563 +ATOM 1993 H2 HOH 650 12.621 -3.452 -14.342 +ATOM 1994 O HOH 651 13.013 -4.322 -11.317 +ATOM 1995 H1 HOH 651 12.642 -5.128 -10.958 +ATOM 1996 H2 HOH 651 12.504 -3.621 -10.910 +ATOM 1997 O HOH 652 13.013 -4.322 -8.215 +ATOM 1998 H1 HOH 652 13.369 -3.524 -7.825 +ATOM 1999 H2 HOH 652 12.785 -4.874 -7.467 +ATOM 2000 O HOH 653 13.013 -4.322 -5.113 +ATOM 2001 H1 HOH 653 12.909 -4.050 -4.202 +ATOM 2002 H2 HOH 653 13.697 -3.749 -5.458 +ATOM 2003 O HOH 654 13.013 -4.322 -2.011 +ATOM 2004 H1 HOH 654 13.303 -5.232 -2.080 +ATOM 2005 H2 HOH 654 12.307 -4.344 -1.365 +ATOM 2006 O HOH 655 13.013 -4.322 1.091 +ATOM 2007 H1 HOH 655 13.618 -3.830 0.537 +ATOM 2008 H2 HOH 655 13.374 -5.208 1.112 +ATOM 2009 O HOH 656 13.013 -4.322 4.193 +ATOM 2010 H1 HOH 656 12.748 -3.891 5.005 +ATOM 2011 H2 HOH 656 12.995 -5.256 4.401 +ATOM 2012 O HOH 657 13.013 -4.322 7.295 +ATOM 2013 H1 HOH 657 12.259 -3.839 7.632 +ATOM 2014 H2 HOH 657 12.712 -5.229 7.242 +ATOM 2015 O HOH 658 13.013 -4.322 10.397 +ATOM 2016 H1 HOH 658 13.059 -3.624 11.050 +ATOM 2017 H2 HOH 658 13.914 -4.633 10.314 +ATOM 2018 O HOH 659 13.013 -4.322 13.499 +ATOM 2019 H1 HOH 659 13.578 -4.299 12.727 +ATOM 2020 H2 HOH 659 12.479 -3.531 13.430 +ATOM 2021 O HOH 660 13.013 -1.220 -20.623 +ATOM 2022 H1 HOH 660 13.085 -0.990 -19.697 +ATOM 2023 H2 HOH 660 12.271 -0.707 -20.941 +ATOM 2024 O HOH 661 13.013 -1.220 -17.521 +ATOM 2025 H1 HOH 661 12.299 -0.627 -17.287 +ATOM 2026 H2 HOH 661 12.860 -1.427 -18.443 +ATOM 2027 O HOH 662 13.013 -1.220 -14.419 +ATOM 2028 H1 HOH 662 13.888 -0.919 -14.174 +ATOM 2029 H2 HOH 662 12.442 -0.889 -13.726 +ATOM 2030 O HOH 663 13.013 -1.220 -11.317 +ATOM 2031 H1 HOH 663 13.740 -0.649 -11.564 +ATOM 2032 H2 HOH 663 12.600 -0.776 -10.577 +ATOM 2033 O HOH 664 13.013 -1.220 -8.215 +ATOM 2034 H1 HOH 664 12.324 -1.612 -7.679 +ATOM 2035 H2 HOH 664 12.821 -1.513 -9.106 +ATOM 2036 O HOH 665 13.013 -1.220 -5.113 +ATOM 2037 H1 HOH 665 12.857 -1.923 -4.483 +ATOM 2038 H2 HOH 665 12.451 -1.436 -5.857 +ATOM 2039 O HOH 666 13.013 -1.220 -2.011 +ATOM 2040 H1 HOH 666 12.798 -0.289 -1.953 +ATOM 2041 H2 HOH 666 13.698 -1.267 -2.678 +ATOM 2042 O HOH 667 13.013 -1.220 1.091 +ATOM 2043 H1 HOH 667 12.702 -2.042 0.711 +ATOM 2044 H2 HOH 667 12.260 -0.632 1.038 +ATOM 2045 O HOH 668 13.013 -1.220 4.193 +ATOM 2046 H1 HOH 668 13.532 -0.447 4.412 +ATOM 2047 H2 HOH 668 12.363 -0.903 3.567 +ATOM 2048 O HOH 669 13.013 -1.220 7.295 +ATOM 2049 H1 HOH 669 13.673 -1.780 6.887 +ATOM 2050 H2 HOH 669 13.456 -0.841 8.054 +ATOM 2051 O HOH 670 13.013 -1.220 10.397 +ATOM 2052 H1 HOH 670 12.504 -0.472 10.709 +ATOM 2053 H2 HOH 670 12.887 -1.892 11.067 +ATOM 2054 O HOH 671 13.013 -1.220 13.499 +ATOM 2055 H1 HOH 671 13.662 -1.863 13.786 +ATOM 2056 H2 HOH 671 12.588 -1.628 12.745 +ATOM 2057 O HOH 672 13.013 -1.220 16.601 +ATOM 2058 H1 HOH 672 13.659 -0.532 16.760 +ATOM 2059 H2 HOH 672 13.034 -1.756 17.394 +ATOM 2060 O HOH 673 13.013 1.882 -20.623 +ATOM 2061 H1 HOH 673 13.537 2.117 -21.389 +ATOM 2062 H2 HOH 673 13.412 1.075 -20.298 +ATOM 2063 O HOH 674 13.013 1.882 -17.521 +ATOM 2064 H1 HOH 674 12.461 1.842 -16.740 +ATOM 2065 H2 HOH 674 12.404 1.768 -18.251 +ATOM 2066 O HOH 675 13.013 1.882 -14.419 +ATOM 2067 H1 HOH 675 13.614 1.901 -15.164 +ATOM 2068 H2 HOH 675 13.130 1.012 -14.038 +ATOM 2069 O HOH 676 13.013 1.882 -11.317 +ATOM 2070 H1 HOH 676 12.178 1.477 -11.549 +ATOM 2071 H2 HOH 676 13.611 1.614 -12.015 +ATOM 2072 O HOH 677 13.013 1.882 -8.215 +ATOM 2073 H1 HOH 677 13.462 1.360 -7.550 +ATOM 2074 H2 HOH 677 13.663 2.528 -8.491 +ATOM 2075 O HOH 678 13.013 1.882 -5.113 +ATOM 2076 H1 HOH 678 12.395 2.050 -4.402 +ATOM 2077 H2 HOH 678 13.746 1.432 -4.693 +ATOM 2078 O HOH 679 13.013 1.882 4.193 +ATOM 2079 H1 HOH 679 13.700 1.432 3.702 +ATOM 2080 H2 HOH 679 13.412 2.710 4.459 +ATOM 2081 O HOH 680 13.013 1.882 7.295 +ATOM 2082 H1 HOH 680 13.765 1.387 6.970 +ATOM 2083 H2 HOH 680 13.174 1.972 8.234 +ATOM 2084 O HOH 681 13.013 1.882 10.397 +ATOM 2085 H1 HOH 681 12.692 2.462 9.707 +ATOM 2086 H2 HOH 681 12.546 2.164 11.184 +ATOM 2087 O HOH 682 13.013 1.882 13.499 +ATOM 2088 H1 HOH 682 12.866 1.203 14.158 +ATOM 2089 H2 HOH 682 13.580 2.519 13.933 +ATOM 2090 O HOH 683 13.013 1.882 16.601 +ATOM 2091 H1 HOH 683 13.530 2.679 16.486 +ATOM 2092 H2 HOH 683 12.781 1.879 17.530 +ATOM 2093 O HOH 684 13.013 4.984 -20.623 +ATOM 2094 H1 HOH 684 12.813 5.911 -20.497 +ATOM 2095 H2 HOH 684 13.697 4.975 -21.292 +ATOM 2096 O HOH 685 13.013 4.984 -17.521 +ATOM 2097 H1 HOH 685 12.175 5.191 -17.934 +ATOM 2098 H2 HOH 685 13.657 5.480 -18.026 +ATOM 2099 O HOH 686 13.013 4.984 -14.419 +ATOM 2100 H1 HOH 686 13.894 4.618 -14.343 +ATOM 2101 H2 HOH 686 13.086 5.642 -15.110 +ATOM 2102 O HOH 687 13.013 4.984 -11.317 +ATOM 2103 H1 HOH 687 13.575 4.567 -11.970 +ATOM 2104 H2 HOH 687 13.396 5.852 -11.190 +ATOM 2105 O HOH 688 13.013 4.984 -8.215 +ATOM 2106 H1 HOH 688 13.102 4.922 -7.264 +ATOM 2107 H2 HOH 688 12.115 5.286 -8.353 +ATOM 2108 O HOH 689 13.013 4.984 -5.113 +ATOM 2109 H1 HOH 689 13.728 5.530 -5.441 +ATOM 2110 H2 HOH 689 12.613 5.505 -4.417 +ATOM 2111 O HOH 690 13.013 4.984 4.193 +ATOM 2112 H1 HOH 690 13.743 4.427 3.923 +ATOM 2113 H2 HOH 690 12.940 4.843 5.137 +ATOM 2114 O HOH 691 13.013 4.984 7.295 +ATOM 2115 H1 HOH 691 13.564 4.952 6.514 +ATOM 2116 H2 HOH 691 13.538 5.457 7.940 +ATOM 2117 O HOH 692 13.013 4.984 10.397 +ATOM 2118 H1 HOH 692 13.586 5.312 11.091 +ATOM 2119 H2 HOH 692 13.554 4.359 9.915 +ATOM 2120 O HOH 693 13.013 4.984 13.499 +ATOM 2121 H1 HOH 693 13.691 4.310 13.459 +ATOM 2122 H2 HOH 693 13.377 5.720 13.007 +ATOM 2123 O HOH 694 13.013 4.984 16.601 +ATOM 2124 H1 HOH 694 12.306 4.431 16.269 +ATOM 2125 H2 HOH 694 13.255 4.588 17.439 +ATOM 2126 O HOH 695 13.013 8.086 -20.623 +ATOM 2127 H1 HOH 695 12.969 7.130 -20.633 +ATOM 2128 H2 HOH 695 13.551 8.309 -21.383 +ATOM 2129 O HOH 696 13.013 8.086 -17.521 +ATOM 2130 H1 HOH 696 12.726 8.982 -17.348 +ATOM 2131 H2 HOH 696 13.924 8.066 -17.229 +ATOM 2132 O HOH 697 13.013 8.086 -14.419 +ATOM 2133 H1 HOH 697 12.303 7.887 -15.029 +ATOM 2134 H2 HOH 697 13.143 9.031 -14.503 +ATOM 2135 O HOH 698 13.013 8.086 -11.317 +ATOM 2136 H1 HOH 698 12.999 7.461 -12.042 +ATOM 2137 H2 HOH 698 13.222 7.556 -10.548 +ATOM 2138 O HOH 699 13.013 8.086 -8.215 +ATOM 2139 H1 HOH 699 12.077 7.890 -8.189 +ATOM 2140 H2 HOH 699 13.065 8.954 -8.614 +ATOM 2141 O HOH 700 13.013 8.086 -5.113 +ATOM 2142 H1 HOH 700 12.102 7.918 -4.874 +ATOM 2143 H2 HOH 700 13.524 7.636 -4.441 +ATOM 2144 O HOH 701 13.013 8.086 1.091 +ATOM 2145 H1 HOH 701 12.711 7.411 1.698 +ATOM 2146 H2 HOH 701 13.176 7.618 0.272 +ATOM 2147 O HOH 702 13.013 8.086 4.193 +ATOM 2148 H1 HOH 702 13.735 8.267 3.592 +ATOM 2149 H2 HOH 702 12.229 8.132 3.646 +ATOM 2150 O HOH 703 13.013 8.086 7.295 +ATOM 2151 H1 HOH 703 12.549 7.307 6.990 +ATOM 2152 H2 HOH 703 13.347 7.844 8.159 +ATOM 2153 O HOH 704 13.013 8.086 10.397 +ATOM 2154 H1 HOH 704 12.411 8.499 9.778 +ATOM 2155 H2 HOH 704 12.707 7.182 10.463 +ATOM 2156 O HOH 705 13.013 8.086 13.499 +ATOM 2157 H1 HOH 705 13.680 7.450 13.240 +ATOM 2158 H2 HOH 705 13.101 8.798 12.866 +ATOM 2159 O HOH 706 13.013 8.086 16.601 +ATOM 2160 H1 HOH 706 12.920 8.610 15.806 +ATOM 2161 H2 HOH 706 12.519 8.568 17.265 +ATOM 2162 O HOH 707 13.013 11.188 -20.623 +ATOM 2163 H1 HOH 707 13.539 11.516 -21.352 +ATOM 2164 H2 HOH 707 13.355 10.310 -20.457 +ATOM 2165 O HOH 708 13.013 11.188 -17.521 +ATOM 2166 H1 HOH 708 12.619 10.537 -16.942 +ATOM 2167 H2 HOH 708 12.379 11.293 -18.230 +ATOM 2168 O HOH 709 13.013 11.188 -14.419 +ATOM 2169 H1 HOH 709 13.259 11.511 -13.552 +ATOM 2170 H2 HOH 709 12.146 11.561 -14.577 +ATOM 2171 O HOH 710 13.013 11.188 -11.317 +ATOM 2172 H1 HOH 710 12.610 11.710 -12.011 +ATOM 2173 H2 HOH 710 13.954 11.305 -11.445 +ATOM 2174 O HOH 711 13.013 11.188 -8.215 +ATOM 2175 H1 HOH 711 12.407 11.926 -8.155 +ATOM 2176 H2 HOH 711 13.632 11.326 -7.498 +ATOM 2177 O HOH 712 13.013 11.188 -5.113 +ATOM 2178 H1 HOH 712 12.462 10.767 -4.454 +ATOM 2179 H2 HOH 712 13.091 10.538 -5.811 +ATOM 2180 O HOH 713 13.013 11.188 -2.011 +ATOM 2181 H1 HOH 713 12.685 10.557 -1.371 +ATOM 2182 H2 HOH 713 13.852 11.478 -1.654 +ATOM 2183 O HOH 714 13.013 11.188 1.091 +ATOM 2184 H1 HOH 714 13.130 12.132 0.984 +ATOM 2185 H2 HOH 714 13.476 10.804 0.347 +ATOM 2186 O HOH 715 13.013 11.188 4.193 +ATOM 2187 H1 HOH 715 13.558 11.766 3.659 +ATOM 2188 H2 HOH 715 13.076 10.335 3.765 +ATOM 2189 O HOH 716 13.013 11.188 7.295 +ATOM 2190 H1 HOH 716 13.366 11.771 6.623 +ATOM 2191 H2 HOH 716 12.879 11.753 8.056 +ATOM 2192 O HOH 717 13.013 11.188 10.397 +ATOM 2193 H1 HOH 717 12.967 11.082 11.347 +ATOM 2194 H2 HOH 717 12.722 12.087 10.242 +ATOM 2195 O HOH 718 13.013 11.188 13.499 +ATOM 2196 H1 HOH 718 13.767 11.756 13.660 +ATOM 2197 H2 HOH 718 12.294 11.603 13.976 +ATOM 2198 O HOH 719 13.013 11.188 16.601 +ATOM 2199 H1 HOH 719 13.086 12.129 16.445 +ATOM 2200 H2 HOH 719 12.734 11.117 17.514 +ATOM 2201 O HOH 720 13.013 14.290 -17.521 +ATOM 2202 H1 HOH 720 13.484 15.020 -17.922 +ATOM 2203 H2 HOH 720 12.679 14.644 -16.697 +ATOM 2204 O HOH 721 13.013 14.290 -14.419 +ATOM 2205 H1 HOH 721 12.448 14.763 -13.809 +ATOM 2206 H2 HOH 721 13.624 13.812 -13.859 +ATOM 2207 O HOH 722 13.013 14.290 -11.317 +ATOM 2208 H1 HOH 722 12.280 14.904 -11.357 +ATOM 2209 H2 HOH 722 12.639 13.495 -10.938 +ATOM 2210 O HOH 723 13.013 14.290 -8.215 +ATOM 2211 H1 HOH 723 13.210 14.967 -7.568 +ATOM 2212 H2 HOH 723 12.205 13.885 -7.901 +ATOM 2213 O HOH 724 13.013 14.290 -5.113 +ATOM 2214 H1 HOH 724 13.540 14.723 -5.785 +ATOM 2215 H2 HOH 724 13.646 13.792 -4.596 +ATOM 2216 O HOH 725 13.013 14.290 -2.011 +ATOM 2217 H1 HOH 725 12.143 14.591 -1.748 +ATOM 2218 H2 HOH 725 13.580 15.051 -1.882 +ATOM 2219 O HOH 726 13.013 14.290 1.091 +ATOM 2220 H1 HOH 726 12.608 13.502 0.730 +ATOM 2221 H2 HOH 726 13.317 14.776 0.325 +ATOM 2222 O HOH 727 13.013 14.290 4.193 +ATOM 2223 H1 HOH 727 13.134 14.595 5.092 +ATOM 2224 H2 HOH 727 13.229 13.358 4.225 +ATOM 2225 O HOH 728 13.013 14.290 7.295 +ATOM 2226 H1 HOH 728 12.756 14.249 6.374 +ATOM 2227 H2 HOH 728 12.187 14.368 7.772 +ATOM 2228 O HOH 729 13.013 14.290 10.397 +ATOM 2229 H1 HOH 729 13.689 13.851 9.881 +ATOM 2230 H2 HOH 729 13.496 14.751 11.083 +ATOM 2231 O HOH 730 13.013 14.290 13.499 +ATOM 2232 H1 HOH 730 12.858 13.395 13.800 +ATOM 2233 H2 HOH 730 12.323 14.451 12.856 +ATOM 2234 O HOH 731 13.013 17.392 -14.419 +ATOM 2235 H1 HOH 731 13.860 17.790 -14.219 +ATOM 2236 H2 HOH 731 12.377 17.932 -13.951 +ATOM 2237 O HOH 732 13.013 17.392 -11.317 +ATOM 2238 H1 HOH 732 13.670 16.866 -11.773 +ATOM 2239 H2 HOH 732 12.537 16.765 -10.773 +ATOM 2240 O HOH 733 13.013 17.392 -8.215 +ATOM 2241 H1 HOH 733 12.979 18.327 -8.011 +ATOM 2242 H2 HOH 733 13.863 17.105 -7.882 +ATOM 2243 O HOH 734 13.013 17.392 -5.113 +ATOM 2244 H1 HOH 734 13.569 16.684 -5.438 +ATOM 2245 H2 HOH 734 12.187 17.283 -5.583 +ATOM 2246 O HOH 735 13.013 17.392 -2.011 +ATOM 2247 H1 HOH 735 13.387 17.870 -1.271 +ATOM 2248 H2 HOH 735 12.153 17.790 -2.142 +ATOM 2249 O HOH 736 13.013 17.392 1.091 +ATOM 2250 H1 HOH 736 13.034 16.685 0.446 +ATOM 2251 H2 HOH 736 13.876 17.367 1.504 +ATOM 2252 O HOH 737 13.013 17.392 4.193 +ATOM 2253 H1 HOH 737 12.616 16.552 4.423 +ATOM 2254 H2 HOH 737 12.286 17.919 3.862 +ATOM 2255 O HOH 738 13.013 17.392 7.295 +ATOM 2256 H1 HOH 738 12.992 16.702 7.958 +ATOM 2257 H2 HOH 738 12.610 18.148 7.723 +ATOM 2258 O HOH 739 13.013 17.392 10.397 +ATOM 2259 H1 HOH 739 12.409 18.109 10.203 +ATOM 2260 H2 HOH 739 13.649 17.414 9.682 +ATOM 2261 O HOH 740 13.013 20.494 -11.317 +ATOM 2262 H1 HOH 740 13.828 20.001 -11.406 +ATOM 2263 H2 HOH 740 12.940 20.670 -10.379 +ATOM 2264 O HOH 741 13.013 20.494 -8.215 +ATOM 2265 H1 HOH 741 12.601 19.741 -7.793 +ATOM 2266 H2 HOH 741 12.283 21.065 -8.454 +ATOM 2267 O HOH 742 13.013 20.494 -5.113 +ATOM 2268 H1 HOH 742 13.313 21.131 -4.465 +ATOM 2269 H2 HOH 742 12.188 20.162 -4.760 +ATOM 2270 O HOH 743 13.013 20.494 -2.011 +ATOM 2271 H1 HOH 743 12.129 20.841 -2.132 +ATOM 2272 H2 HOH 743 12.885 19.665 -1.550 +ATOM 2273 O HOH 744 13.013 20.494 1.091 +ATOM 2274 H1 HOH 744 12.646 20.581 0.211 +ATOM 2275 H2 HOH 744 12.572 21.173 1.602 +ATOM 2276 O HOH 745 13.013 20.494 4.193 +ATOM 2277 H1 HOH 745 13.391 21.368 4.094 +ATOM 2278 H2 HOH 745 12.317 20.606 4.841 +ATOM 2279 O HOH 746 13.013 20.494 7.295 +ATOM 2280 H1 HOH 746 12.451 21.067 6.773 +ATOM 2281 H2 HOH 746 12.484 20.271 8.061 +ATOM 2282 O HOH 747 13.013 23.596 -8.215 +ATOM 2283 H1 HOH 747 12.986 23.868 -9.132 +ATOM 2284 H2 HOH 747 12.094 23.523 -7.959 +ATOM 2285 O HOH 748 13.013 23.596 -5.113 +ATOM 2286 H1 HOH 748 13.112 23.246 -5.998 +ATOM 2287 H2 HOH 748 12.991 22.823 -4.550 +ATOM 2288 O HOH 749 13.013 23.596 -2.011 +ATOM 2289 H1 HOH 749 13.169 24.253 -2.690 +ATOM 2290 H2 HOH 749 12.161 23.829 -1.643 +ATOM 2291 O HOH 750 13.013 23.596 1.091 +ATOM 2292 H1 HOH 750 13.356 24.146 1.795 +ATOM 2293 H2 HOH 750 13.354 23.993 0.289 +ATOM 2294 O HOH 751 13.013 23.596 4.193 +ATOM 2295 H1 HOH 751 12.363 23.345 3.537 +ATOM 2296 H2 HOH 751 13.144 22.806 4.716 +ATOM 2297 O HOH 752 16.115 -13.628 -5.113 +ATOM 2298 H1 HOH 752 15.357 -13.065 -4.959 +ATOM 2299 H2 HOH 752 16.436 -13.369 -5.977 +ATOM 2300 O HOH 753 16.115 -13.628 -2.011 +ATOM 2301 H1 HOH 753 15.291 -14.088 -2.169 +ATOM 2302 H2 HOH 753 16.329 -13.826 -1.099 +ATOM 2303 O HOH 754 16.115 -13.628 1.091 +ATOM 2304 H1 HOH 754 15.371 -13.437 1.662 +ATOM 2305 H2 HOH 754 16.857 -13.195 1.512 +ATOM 2306 O HOH 755 16.115 -10.526 -11.317 +ATOM 2307 H1 HOH 755 16.914 -10.676 -10.811 +ATOM 2308 H2 HOH 755 15.572 -9.977 -10.752 +ATOM 2309 O HOH 756 16.115 -10.526 -8.215 +ATOM 2310 H1 HOH 756 15.809 -9.620 -8.217 +ATOM 2311 H2 HOH 756 15.499 -10.987 -7.646 +ATOM 2312 O HOH 757 16.115 -10.526 -5.113 +ATOM 2313 H1 HOH 757 15.225 -10.569 -4.765 +ATOM 2314 H2 HOH 757 16.570 -9.913 -4.535 +ATOM 2315 O HOH 758 16.115 -10.526 -2.011 +ATOM 2316 H1 HOH 758 16.755 -10.024 -2.515 +ATOM 2317 H2 HOH 758 16.642 -11.034 -1.393 +ATOM 2318 O HOH 759 16.115 -10.526 1.091 +ATOM 2319 H1 HOH 759 16.610 -9.725 1.261 +ATOM 2320 H2 HOH 759 16.663 -11.226 1.447 +ATOM 2321 O HOH 760 16.115 -10.526 4.193 +ATOM 2322 H1 HOH 760 16.664 -9.943 3.669 +ATOM 2323 H2 HOH 760 16.386 -11.407 3.934 +ATOM 2324 O HOH 761 16.115 -10.526 7.295 +ATOM 2325 H1 HOH 761 16.261 -11.409 7.636 +ATOM 2326 H2 HOH 761 15.774 -10.034 8.042 +ATOM 2327 O HOH 762 16.115 -7.424 -14.419 +ATOM 2328 H1 HOH 762 15.342 -6.894 -14.225 +ATOM 2329 H2 HOH 762 16.575 -7.493 -13.583 +ATOM 2330 O HOH 763 16.115 -7.424 -11.317 +ATOM 2331 H1 HOH 763 16.429 -6.525 -11.415 +ATOM 2332 H2 HOH 763 16.067 -7.560 -10.371 +ATOM 2333 O HOH 764 16.115 -7.424 -8.215 +ATOM 2334 H1 HOH 764 15.535 -7.230 -7.479 +ATOM 2335 H2 HOH 764 15.849 -6.810 -8.899 +ATOM 2336 O HOH 765 16.115 -7.424 -5.113 +ATOM 2337 H1 HOH 765 15.548 -7.489 -5.882 +ATOM 2338 H2 HOH 765 16.023 -8.270 -4.675 +ATOM 2339 O HOH 766 16.115 -7.424 -2.011 +ATOM 2340 H1 HOH 766 15.785 -8.002 -1.323 +ATOM 2341 H2 HOH 766 16.146 -6.559 -1.603 +ATOM 2342 O HOH 767 16.115 -7.424 1.091 +ATOM 2343 H1 HOH 767 15.237 -7.276 0.740 +ATOM 2344 H2 HOH 767 15.971 -7.668 2.005 +ATOM 2345 O HOH 768 16.115 -7.424 4.193 +ATOM 2346 H1 HOH 768 16.632 -8.230 4.194 +ATOM 2347 H2 HOH 768 16.160 -7.109 5.095 +ATOM 2348 O HOH 769 16.115 -7.424 7.295 +ATOM 2349 H1 HOH 769 15.698 -6.728 6.788 +ATOM 2350 H2 HOH 769 16.888 -7.664 6.784 +ATOM 2351 O HOH 770 16.115 -7.424 10.397 +ATOM 2352 H1 HOH 770 17.051 -7.524 10.568 +ATOM 2353 H2 HOH 770 15.891 -8.173 9.845 +ATOM 2354 O HOH 771 16.115 -4.322 -17.521 +ATOM 2355 H1 HOH 771 16.289 -3.672 -18.202 +ATOM 2356 H2 HOH 771 16.592 -5.101 -17.806 +ATOM 2357 O HOH 772 16.115 -4.322 -14.419 +ATOM 2358 H1 HOH 772 16.707 -5.074 -14.429 +ATOM 2359 H2 HOH 772 15.924 -4.156 -15.342 +ATOM 2360 O HOH 773 16.115 -4.322 -11.317 +ATOM 2361 H1 HOH 773 16.596 -5.004 -11.786 +ATOM 2362 H2 HOH 773 15.861 -3.697 -11.996 +ATOM 2363 O HOH 774 16.115 -4.322 -8.215 +ATOM 2364 H1 HOH 774 15.349 -4.273 -7.644 +ATOM 2365 H2 HOH 774 15.893 -3.767 -8.962 +ATOM 2366 O HOH 775 16.115 -4.322 -5.113 +ATOM 2367 H1 HOH 775 16.676 -3.575 -5.321 +ATOM 2368 H2 HOH 775 16.636 -4.853 -4.510 +ATOM 2369 O HOH 776 16.115 -4.322 -2.011 +ATOM 2370 H1 HOH 776 15.893 -3.495 -1.585 +ATOM 2371 H2 HOH 776 16.472 -4.066 -2.861 +ATOM 2372 O HOH 777 16.115 -4.322 1.091 +ATOM 2373 H1 HOH 777 15.543 -4.520 1.832 +ATOM 2374 H2 HOH 777 16.085 -5.109 0.548 +ATOM 2375 O HOH 778 16.115 -4.322 4.193 +ATOM 2376 H1 HOH 778 16.752 -4.878 3.745 +ATOM 2377 H2 HOH 778 15.322 -4.392 3.663 +ATOM 2378 O HOH 779 16.115 -4.322 7.295 +ATOM 2379 H1 HOH 779 16.693 -3.750 7.800 +ATOM 2380 H2 HOH 779 15.235 -4.103 7.600 +ATOM 2381 O HOH 780 16.115 -4.322 10.397 +ATOM 2382 H1 HOH 780 16.830 -3.849 9.972 +ATOM 2383 H2 HOH 780 15.539 -4.583 9.679 +ATOM 2384 O HOH 781 16.115 -4.322 13.499 +ATOM 2385 H1 HOH 781 15.635 -3.741 12.910 +ATOM 2386 H2 HOH 781 16.817 -4.685 12.959 +ATOM 2387 O HOH 782 16.115 -1.220 -17.521 +ATOM 2388 H1 HOH 782 15.641 -2.013 -17.770 +ATOM 2389 H2 HOH 782 15.882 -1.078 -16.604 +ATOM 2390 O HOH 783 16.115 -1.220 -14.419 +ATOM 2391 H1 HOH 783 15.562 -1.341 -15.191 +ATOM 2392 H2 HOH 783 16.785 -1.899 -14.495 +ATOM 2393 O HOH 784 16.115 -1.220 -11.317 +ATOM 2394 H1 HOH 784 16.301 -1.656 -12.149 +ATOM 2395 H2 HOH 784 16.071 -1.931 -10.679 +ATOM 2396 O HOH 785 16.115 -1.220 -8.215 +ATOM 2397 H1 HOH 785 15.342 -0.662 -8.296 +ATOM 2398 H2 HOH 785 16.109 -1.755 -9.008 +ATOM 2399 O HOH 786 16.115 -1.220 -5.113 +ATOM 2400 H1 HOH 786 16.786 -1.128 -4.437 +ATOM 2401 H2 HOH 786 16.480 -0.772 -5.876 +ATOM 2402 O HOH 787 16.115 -1.220 -2.011 +ATOM 2403 H1 HOH 787 16.295 -2.083 -1.637 +ATOM 2404 H2 HOH 787 16.632 -0.616 -1.479 +ATOM 2405 O HOH 788 16.115 -1.220 1.091 +ATOM 2406 H1 HOH 788 15.715 -0.617 0.465 +ATOM 2407 H2 HOH 788 15.412 -1.431 1.705 +ATOM 2408 O HOH 789 16.115 -1.220 4.193 +ATOM 2409 H1 HOH 789 16.816 -0.689 3.815 +ATOM 2410 H2 HOH 789 15.731 -0.664 4.871 +ATOM 2411 O HOH 790 16.115 -1.220 7.295 +ATOM 2412 H1 HOH 790 15.966 -2.141 7.081 +ATOM 2413 H2 HOH 790 15.326 -0.772 6.991 +ATOM 2414 O HOH 791 16.115 -1.220 10.397 +ATOM 2415 H1 HOH 791 15.306 -1.657 10.133 +ATOM 2416 H2 HOH 791 16.285 -0.586 9.701 +ATOM 2417 O HOH 792 16.115 -1.220 13.499 +ATOM 2418 H1 HOH 792 16.751 -0.607 13.130 +ATOM 2419 H2 HOH 792 15.682 -0.726 14.195 +ATOM 2420 O HOH 793 16.115 1.882 -20.623 +ATOM 2421 H1 HOH 793 16.695 1.721 -21.368 +ATOM 2422 H2 HOH 793 15.556 2.606 -20.906 +ATOM 2423 O HOH 794 16.115 1.882 -17.521 +ATOM 2424 H1 HOH 794 16.331 1.937 -16.591 +ATOM 2425 H2 HOH 794 16.855 2.296 -17.964 +ATOM 2426 O HOH 795 16.115 1.882 -14.419 +ATOM 2427 H1 HOH 795 15.855 1.375 -15.188 +ATOM 2428 H2 HOH 795 17.065 1.966 -14.497 +ATOM 2429 O HOH 796 16.115 1.882 -11.317 +ATOM 2430 H1 HOH 796 16.050 2.644 -10.742 +ATOM 2431 H2 HOH 796 16.159 2.249 -12.200 +ATOM 2432 O HOH 797 16.115 1.882 -8.215 +ATOM 2433 H1 HOH 797 15.377 1.724 -8.803 +ATOM 2434 H2 HOH 797 15.769 2.477 -7.551 +ATOM 2435 O HOH 798 16.115 1.882 -5.113 +ATOM 2436 H1 HOH 798 16.982 1.781 -4.719 +ATOM 2437 H2 HOH 798 15.895 2.803 -4.976 +ATOM 2438 O HOH 799 16.115 1.882 7.295 +ATOM 2439 H1 HOH 799 16.414 2.517 7.946 +ATOM 2440 H2 HOH 799 15.672 1.205 7.806 +ATOM 2441 O HOH 800 16.115 1.882 10.397 +ATOM 2442 H1 HOH 800 16.017 1.186 9.748 +ATOM 2443 H2 HOH 800 17.015 2.188 10.287 +ATOM 2444 O HOH 801 16.115 1.882 13.499 +ATOM 2445 H1 HOH 801 16.251 2.779 13.802 +ATOM 2446 H2 HOH 801 16.416 1.336 14.225 +ATOM 2447 O HOH 802 16.115 1.882 16.601 +ATOM 2448 H1 HOH 802 16.011 1.338 17.382 +ATOM 2449 H2 HOH 802 15.398 2.513 16.652 +ATOM 2450 O HOH 803 16.115 4.984 -20.623 +ATOM 2451 H1 HOH 803 15.752 4.623 -21.432 +ATOM 2452 H2 HOH 803 15.549 4.641 -19.932 +ATOM 2453 O HOH 804 16.115 4.984 -17.521 +ATOM 2454 H1 HOH 804 16.282 5.428 -16.690 +ATOM 2455 H2 HOH 804 16.957 4.597 -17.760 +ATOM 2456 O HOH 805 16.115 4.984 -14.419 +ATOM 2457 H1 HOH 805 15.302 5.465 -14.568 +ATOM 2458 H2 HOH 805 16.692 5.615 -13.990 +ATOM 2459 O HOH 806 16.115 4.984 -11.317 +ATOM 2460 H1 HOH 806 15.531 5.674 -11.632 +ATOM 2461 H2 HOH 806 16.778 4.900 -12.002 +ATOM 2462 O HOH 807 16.115 4.984 -8.215 +ATOM 2463 H1 HOH 807 15.407 5.093 -7.581 +ATOM 2464 H2 HOH 807 16.496 5.858 -8.302 +ATOM 2465 O HOH 808 16.115 4.984 -5.113 +ATOM 2466 H1 HOH 808 16.333 4.174 -4.652 +ATOM 2467 H2 HOH 808 16.538 5.672 -4.601 +ATOM 2468 O HOH 809 16.115 4.984 7.295 +ATOM 2469 H1 HOH 809 15.491 4.290 7.083 +ATOM 2470 H2 HOH 809 16.752 4.960 6.581 +ATOM 2471 O HOH 810 16.115 4.984 10.397 +ATOM 2472 H1 HOH 810 15.657 5.599 9.825 +ATOM 2473 H2 HOH 810 15.640 4.160 10.294 +ATOM 2474 O HOH 811 16.115 4.984 13.499 +ATOM 2475 H1 HOH 811 16.352 5.645 14.149 +ATOM 2476 H2 HOH 811 16.926 4.819 13.018 +ATOM 2477 O HOH 812 16.115 4.984 16.601 +ATOM 2478 H1 HOH 812 15.989 4.648 17.488 +ATOM 2479 H2 HOH 812 16.372 5.897 16.726 +ATOM 2480 O HOH 813 16.115 8.086 -20.623 +ATOM 2481 H1 HOH 813 16.440 8.728 -21.255 +ATOM 2482 H2 HOH 813 16.886 7.570 -20.387 +ATOM 2483 O HOH 814 16.115 8.086 -17.521 +ATOM 2484 H1 HOH 814 15.489 7.574 -18.033 +ATOM 2485 H2 HOH 814 16.336 8.828 -18.085 +ATOM 2486 O HOH 815 16.115 8.086 -14.419 +ATOM 2487 H1 HOH 815 15.448 8.200 -13.743 +ATOM 2488 H2 HOH 815 15.628 7.804 -15.193 +ATOM 2489 O HOH 816 16.115 8.086 -11.317 +ATOM 2490 H1 HOH 816 15.831 7.195 -11.114 +ATOM 2491 H2 HOH 816 16.841 7.972 -11.931 +ATOM 2492 O HOH 817 16.115 8.086 -8.215 +ATOM 2493 H1 HOH 817 16.959 7.969 -8.651 +ATOM 2494 H2 HOH 817 16.158 8.965 -7.840 +ATOM 2495 O HOH 818 16.115 8.086 -5.113 +ATOM 2496 H1 HOH 818 15.363 7.807 -5.635 +ATOM 2497 H2 HOH 818 15.735 8.388 -4.288 +ATOM 2498 O HOH 819 16.115 8.086 -2.011 +ATOM 2499 H1 HOH 819 16.889 8.640 -1.910 +ATOM 2500 H2 HOH 819 16.192 7.436 -1.313 +ATOM 2501 O HOH 820 16.115 8.086 1.091 +ATOM 2502 H1 HOH 820 15.191 8.061 0.844 +ATOM 2503 H2 HOH 820 16.258 7.270 1.570 +ATOM 2504 O HOH 821 16.115 8.086 4.193 +ATOM 2505 H1 HOH 821 15.906 7.726 5.055 +ATOM 2506 H2 HOH 821 16.744 7.469 3.821 +ATOM 2507 O HOH 822 16.115 8.086 7.295 +ATOM 2508 H1 HOH 822 15.470 7.647 7.849 +ATOM 2509 H2 HOH 822 16.550 7.376 6.824 +ATOM 2510 O HOH 823 16.115 8.086 10.397 +ATOM 2511 H1 HOH 823 16.001 7.347 9.800 +ATOM 2512 H2 HOH 823 15.225 8.337 10.642 +ATOM 2513 O HOH 824 16.115 8.086 13.499 +ATOM 2514 H1 HOH 824 15.505 8.438 14.147 +ATOM 2515 H2 HOH 824 16.289 7.192 13.794 +ATOM 2516 O HOH 825 16.115 8.086 16.601 +ATOM 2517 H1 HOH 825 17.051 8.276 16.665 +ATOM 2518 H2 HOH 825 15.916 8.173 15.669 +ATOM 2519 O HOH 826 16.115 11.188 -17.521 +ATOM 2520 H1 HOH 826 16.161 10.334 -17.091 +ATOM 2521 H2 HOH 826 16.832 11.177 -18.155 +ATOM 2522 O HOH 827 16.115 11.188 -14.419 +ATOM 2523 H1 HOH 827 15.188 11.420 -14.361 +ATOM 2524 H2 HOH 827 16.563 12.023 -14.556 +ATOM 2525 O HOH 828 16.115 11.188 -11.317 +ATOM 2526 H1 HOH 828 16.920 10.674 -11.371 +ATOM 2527 H2 HOH 828 16.413 12.085 -11.163 +ATOM 2528 O HOH 829 16.115 11.188 -8.215 +ATOM 2529 H1 HOH 829 16.919 11.700 -8.305 +ATOM 2530 H2 HOH 829 15.840 11.329 -7.309 +ATOM 2531 O HOH 830 16.115 11.188 -5.113 +ATOM 2532 H1 HOH 830 16.421 11.544 -4.279 +ATOM 2533 H2 HOH 830 15.242 11.563 -5.228 +ATOM 2534 O HOH 831 16.115 11.188 -2.011 +ATOM 2535 H1 HOH 831 16.055 11.910 -2.637 +ATOM 2536 H2 HOH 831 16.597 10.505 -2.477 +ATOM 2537 O HOH 832 16.115 11.188 1.091 +ATOM 2538 H1 HOH 832 15.757 10.508 0.521 +ATOM 2539 H2 HOH 832 15.954 10.867 1.978 +ATOM 2540 O HOH 833 16.115 11.188 4.193 +ATOM 2541 H1 HOH 833 16.858 11.069 4.784 +ATOM 2542 H2 HOH 833 15.567 11.842 4.627 +ATOM 2543 O HOH 834 16.115 11.188 7.295 +ATOM 2544 H1 HOH 834 16.472 11.350 8.168 +ATOM 2545 H2 HOH 834 15.210 11.494 7.346 +ATOM 2546 O HOH 835 16.115 11.188 10.397 +ATOM 2547 H1 HOH 835 16.390 11.195 9.481 +ATOM 2548 H2 HOH 835 16.486 11.990 10.765 +ATOM 2549 O HOH 836 16.115 11.188 13.499 +ATOM 2550 H1 HOH 836 16.574 11.948 13.857 +ATOM 2551 H2 HOH 836 16.807 10.650 13.115 +ATOM 2552 O HOH 837 16.115 14.290 -17.521 +ATOM 2553 H1 HOH 837 15.643 13.993 -18.299 +ATOM 2554 H2 HOH 837 16.881 13.719 -17.473 +ATOM 2555 O HOH 838 16.115 14.290 -14.419 +ATOM 2556 H1 HOH 838 16.441 13.641 -15.043 +ATOM 2557 H2 HOH 838 15.621 13.780 -13.777 +ATOM 2558 O HOH 839 16.115 14.290 -11.317 +ATOM 2559 H1 HOH 839 16.622 14.773 -10.665 +ATOM 2560 H2 HOH 839 15.736 14.968 -11.876 +ATOM 2561 O HOH 840 16.115 14.290 -8.215 +ATOM 2562 H1 HOH 840 16.513 14.260 -9.085 +ATOM 2563 H2 HOH 840 16.790 14.674 -7.656 +ATOM 2564 O HOH 841 16.115 14.290 -5.113 +ATOM 2565 H1 HOH 841 16.078 13.714 -5.877 +ATOM 2566 H2 HOH 841 15.622 13.825 -4.437 +ATOM 2567 O HOH 842 16.115 14.290 -2.011 +ATOM 2568 H1 HOH 842 16.242 14.648 -1.133 +ATOM 2569 H2 HOH 842 16.786 14.717 -2.543 +ATOM 2570 O HOH 843 16.115 14.290 1.091 +ATOM 2571 H1 HOH 843 16.651 14.055 0.334 +ATOM 2572 H2 HOH 843 15.330 13.749 1.007 +ATOM 2573 O HOH 844 16.115 14.290 4.193 +ATOM 2574 H1 HOH 844 16.375 13.780 4.960 +ATOM 2575 H2 HOH 844 15.664 15.053 4.554 +ATOM 2576 O HOH 845 16.115 14.290 7.295 +ATOM 2577 H1 HOH 845 16.081 15.034 6.694 +ATOM 2578 H2 HOH 845 15.848 14.652 8.140 +ATOM 2579 O HOH 846 16.115 14.290 10.397 +ATOM 2580 H1 HOH 846 16.737 14.347 9.672 +ATOM 2581 H2 HOH 846 16.344 15.024 10.968 +ATOM 2582 O HOH 847 16.115 14.290 13.499 +ATOM 2583 H1 HOH 847 16.883 14.804 13.248 +ATOM 2584 H2 HOH 847 15.406 14.638 12.959 +ATOM 2585 O HOH 848 16.115 17.392 -14.419 +ATOM 2586 H1 HOH 848 16.586 17.373 -15.252 +ATOM 2587 H2 HOH 848 15.836 16.487 -14.281 +ATOM 2588 O HOH 849 16.115 17.392 -11.317 +ATOM 2589 H1 HOH 849 16.376 17.014 -12.157 +ATOM 2590 H2 HOH 849 16.890 17.867 -11.017 +ATOM 2591 O HOH 850 16.115 17.392 -8.215 +ATOM 2592 H1 HOH 850 16.242 17.919 -9.004 +ATOM 2593 H2 HOH 850 16.850 17.627 -7.649 +ATOM 2594 O HOH 851 16.115 17.392 -5.113 +ATOM 2595 H1 HOH 851 16.873 17.937 -5.324 +ATOM 2596 H2 HOH 851 15.986 17.514 -4.173 +ATOM 2597 O HOH 852 16.115 17.392 -2.011 +ATOM 2598 H1 HOH 852 16.453 16.709 -2.590 +ATOM 2599 H2 HOH 852 15.407 16.968 -1.526 +ATOM 2600 O HOH 853 16.115 17.392 1.091 +ATOM 2601 H1 HOH 853 16.172 18.100 0.449 +ATOM 2602 H2 HOH 853 15.621 16.704 0.647 +ATOM 2603 O HOH 854 16.115 17.392 4.193 +ATOM 2604 H1 HOH 854 16.304 16.662 3.604 +ATOM 2605 H2 HOH 854 15.164 17.377 4.296 +ATOM 2606 O HOH 855 16.115 17.392 7.295 +ATOM 2607 H1 HOH 855 15.676 16.681 6.829 +ATOM 2608 H2 HOH 855 15.977 18.162 6.744 +ATOM 2609 O HOH 856 16.115 17.392 10.397 +ATOM 2610 H1 HOH 856 16.576 18.230 10.362 +ATOM 2611 H2 HOH 856 15.949 17.249 11.329 +ATOM 2612 O HOH 857 16.115 20.494 -11.317 +ATOM 2613 H1 HOH 857 15.429 21.158 -11.249 +ATOM 2614 H2 HOH 857 16.813 20.810 -10.743 +ATOM 2615 O HOH 858 16.115 20.494 -8.215 +ATOM 2616 H1 HOH 858 15.568 21.271 -8.103 +ATOM 2617 H2 HOH 858 16.839 20.789 -8.767 +ATOM 2618 O HOH 859 16.115 20.494 -5.113 +ATOM 2619 H1 HOH 859 16.782 20.232 -5.747 +ATOM 2620 H2 HOH 859 15.778 19.669 -4.765 +ATOM 2621 O HOH 860 16.115 20.494 -2.011 +ATOM 2622 H1 HOH 860 16.846 20.351 -2.612 +ATOM 2623 H2 HOH 860 15.513 21.059 -2.495 +ATOM 2624 O HOH 861 16.115 20.494 1.091 +ATOM 2625 H1 HOH 861 15.653 21.201 0.640 +ATOM 2626 H2 HOH 861 16.838 20.268 0.506 +ATOM 2627 O HOH 862 16.115 20.494 4.193 +ATOM 2628 H1 HOH 862 16.031 21.329 4.655 +ATOM 2629 H2 HOH 862 15.217 20.175 4.108 +ATOM 2630 O HOH 863 16.115 20.494 7.295 +ATOM 2631 H1 HOH 863 16.242 19.963 8.081 +ATOM 2632 H2 HOH 863 16.276 21.392 7.584 +ATOM 2633 O HOH 864 16.115 23.596 -5.113 +ATOM 2634 H1 HOH 864 16.863 23.552 -5.709 +ATOM 2635 H2 HOH 864 16.496 23.842 -4.270 +ATOM 2636 O HOH 865 16.115 23.596 -2.011 +ATOM 2637 H1 HOH 865 16.736 22.896 -1.814 +ATOM 2638 H2 HOH 865 16.451 23.996 -2.813 +ATOM 2639 O HOH 866 16.115 23.596 1.091 +ATOM 2640 H1 HOH 866 16.800 24.021 0.576 +ATOM 2641 H2 HOH 866 16.563 23.288 1.878 +ATOM 2642 O HOH 867 19.217 -10.526 -8.215 +ATOM 2643 H1 HOH 867 18.773 -11.368 -8.114 +ATOM 2644 H2 HOH 867 18.724 -10.075 -8.900 +ATOM 2645 O HOH 868 19.217 -10.526 -5.113 +ATOM 2646 H1 HOH 868 18.709 -10.038 -4.466 +ATOM 2647 H2 HOH 868 20.128 -10.298 -4.925 +ATOM 2648 O HOH 869 19.217 -10.526 -2.011 +ATOM 2649 H1 HOH 869 18.924 -11.412 -1.799 +ATOM 2650 H2 HOH 869 18.458 -9.973 -1.830 +ATOM 2651 O HOH 870 19.217 -10.526 1.091 +ATOM 2652 H1 HOH 870 19.844 -9.961 1.542 +ATOM 2653 H2 HOH 870 18.446 -9.975 0.961 +ATOM 2654 O HOH 871 19.217 -10.526 4.193 +ATOM 2655 H1 HOH 871 18.996 -11.420 4.453 +ATOM 2656 H2 HOH 871 18.655 -9.973 4.735 +ATOM 2657 O HOH 872 19.217 -7.424 -14.419 +ATOM 2658 H1 HOH 872 18.852 -8.110 -13.860 +ATOM 2659 H2 HOH 872 18.666 -6.660 -14.253 +ATOM 2660 O HOH 873 19.217 -7.424 -11.317 +ATOM 2661 H1 HOH 873 19.033 -8.109 -10.675 +ATOM 2662 H2 HOH 873 19.781 -7.848 -11.964 +ATOM 2663 O HOH 874 19.217 -7.424 -8.215 +ATOM 2664 H1 HOH 874 20.092 -7.498 -7.835 +ATOM 2665 H2 HOH 874 19.208 -8.069 -8.922 +ATOM 2666 O HOH 875 19.217 -7.424 -5.113 +ATOM 2667 H1 HOH 875 18.590 -7.587 -5.818 +ATOM 2668 H2 HOH 875 20.066 -7.661 -5.487 +ATOM 2669 O HOH 876 19.217 -7.424 -2.011 +ATOM 2670 H1 HOH 876 19.799 -7.869 -2.627 +ATOM 2671 H2 HOH 876 18.767 -6.766 -2.540 +ATOM 2672 O HOH 877 19.217 -7.424 1.091 +ATOM 2673 H1 HOH 877 19.791 -8.043 0.640 +ATOM 2674 H2 HOH 877 18.366 -7.861 1.115 +ATOM 2675 O HOH 878 19.217 -7.424 4.193 +ATOM 2676 H1 HOH 878 19.098 -7.660 3.273 +ATOM 2677 H2 HOH 878 20.049 -7.829 4.438 +ATOM 2678 O HOH 879 19.217 -7.424 7.295 +ATOM 2679 H1 HOH 879 20.118 -7.220 7.046 +ATOM 2680 H2 HOH 879 18.836 -6.578 7.530 +ATOM 2681 O HOH 880 19.217 -7.424 10.397 +ATOM 2682 H1 HOH 880 18.979 -7.226 11.303 +ATOM 2683 H2 HOH 880 20.114 -7.754 10.452 +ATOM 2684 O HOH 881 19.217 -4.322 -14.419 +ATOM 2685 H1 HOH 881 19.220 -3.384 -14.230 +ATOM 2686 H2 HOH 881 18.675 -4.704 -13.730 +ATOM 2687 O HOH 882 19.217 -4.322 -11.317 +ATOM 2688 H1 HOH 882 18.782 -4.201 -10.474 +ATOM 2689 H2 HOH 882 19.063 -3.503 -11.787 +ATOM 2690 O HOH 883 19.217 -4.322 -8.215 +ATOM 2691 H1 HOH 883 18.998 -5.179 -7.850 +ATOM 2692 H2 HOH 883 19.956 -4.019 -7.688 +ATOM 2693 O HOH 884 19.217 -4.322 -5.113 +ATOM 2694 H1 HOH 884 18.588 -3.697 -4.754 +ATOM 2695 H2 HOH 884 19.811 -3.789 -5.642 +ATOM 2696 O HOH 885 19.217 -4.322 -2.011 +ATOM 2697 H1 HOH 885 19.914 -4.920 -1.740 +ATOM 2698 H2 HOH 885 18.958 -3.875 -1.205 +ATOM 2699 O HOH 886 19.217 -4.322 1.091 +ATOM 2700 H1 HOH 886 18.768 -3.545 1.422 +ATOM 2701 H2 HOH 886 19.296 -4.895 1.854 +ATOM 2702 O HOH 887 19.217 -4.322 4.193 +ATOM 2703 H1 HOH 887 19.397 -4.777 3.371 +ATOM 2704 H2 HOH 887 18.262 -4.290 4.246 +ATOM 2705 O HOH 888 19.217 -4.322 7.295 +ATOM 2706 H1 HOH 888 20.038 -3.843 7.185 +ATOM 2707 H2 HOH 888 19.345 -4.836 8.092 +ATOM 2708 O HOH 889 19.217 -4.322 10.397 +ATOM 2709 H1 HOH 889 20.055 -3.957 10.113 +ATOM 2710 H2 HOH 889 19.332 -4.485 11.333 +ATOM 2711 O HOH 890 19.217 -1.220 -17.521 +ATOM 2712 H1 HOH 890 19.623 -0.976 -16.690 +ATOM 2713 H2 HOH 890 19.515 -2.116 -17.679 +ATOM 2714 O HOH 891 19.217 -1.220 -14.419 +ATOM 2715 H1 HOH 891 18.321 -1.074 -14.116 +ATOM 2716 H2 HOH 891 19.675 -0.404 -14.218 +ATOM 2717 O HOH 892 19.217 -1.220 -11.317 +ATOM 2718 H1 HOH 892 19.367 -1.927 -10.690 +ATOM 2719 H2 HOH 892 19.963 -0.632 -11.199 +ATOM 2720 O HOH 893 19.217 -1.220 -8.215 +ATOM 2721 H1 HOH 893 19.644 -1.906 -7.702 +ATOM 2722 H2 HOH 893 19.938 -0.681 -8.541 +ATOM 2723 O HOH 894 19.217 -1.220 -5.113 +ATOM 2724 H1 HOH 894 19.694 -1.127 -4.289 +ATOM 2725 H2 HOH 894 19.314 -2.144 -5.343 +ATOM 2726 O HOH 895 19.217 -1.220 -2.011 +ATOM 2727 H1 HOH 895 18.692 -1.786 -1.446 +ATOM 2728 H2 HOH 895 19.946 -1.773 -2.293 +ATOM 2729 O HOH 896 19.217 -1.220 1.091 +ATOM 2730 H1 HOH 896 19.226 -1.113 0.140 +ATOM 2731 H2 HOH 896 18.703 -2.014 1.239 +ATOM 2732 O HOH 897 19.217 -1.220 4.193 +ATOM 2733 H1 HOH 897 20.024 -0.864 4.565 +ATOM 2734 H2 HOH 897 18.530 -0.939 4.796 +ATOM 2735 O HOH 898 19.217 -1.220 7.295 +ATOM 2736 H1 HOH 898 19.869 -1.300 6.599 +ATOM 2737 H2 HOH 898 18.409 -1.555 6.907 +ATOM 2738 O HOH 899 19.217 -1.220 10.397 +ATOM 2739 H1 HOH 899 18.466 -1.414 9.837 +ATOM 2740 H2 HOH 899 19.240 -1.941 11.026 +ATOM 2741 O HOH 900 19.217 -1.220 13.499 +ATOM 2742 H1 HOH 900 19.979 -0.781 13.121 +ATOM 2743 H2 HOH 900 19.143 -2.038 13.008 +ATOM 2744 O HOH 901 19.217 1.882 -17.521 +ATOM 2745 H1 HOH 901 20.029 1.997 -17.029 +ATOM 2746 H2 HOH 901 19.469 1.354 -18.279 +ATOM 2747 O HOH 902 19.217 1.882 -14.419 +ATOM 2748 H1 HOH 902 20.029 1.503 -14.757 +ATOM 2749 H2 HOH 902 18.861 1.208 -13.841 +ATOM 2750 O HOH 903 19.217 1.882 -11.317 +ATOM 2751 H1 HOH 903 20.103 1.601 -11.087 +ATOM 2752 H2 HOH 903 18.944 2.436 -10.586 +ATOM 2753 O HOH 904 19.217 1.882 -8.215 +ATOM 2754 H1 HOH 904 18.467 2.352 -7.852 +ATOM 2755 H2 HOH 904 19.483 1.280 -7.520 +ATOM 2756 O HOH 905 19.217 1.882 -5.113 +ATOM 2757 H1 HOH 905 19.438 2.074 -6.024 +ATOM 2758 H2 HOH 905 18.771 2.670 -4.803 +ATOM 2759 O HOH 906 19.217 1.882 -2.011 +ATOM 2760 H1 HOH 906 18.839 1.269 -2.640 +ATOM 2761 H2 HOH 906 19.111 1.451 -1.163 +ATOM 2762 O HOH 907 19.217 1.882 1.091 +ATOM 2763 H1 HOH 907 18.618 1.439 0.491 +ATOM 2764 H2 HOH 907 19.022 1.503 1.948 +ATOM 2765 O HOH 908 19.217 1.882 4.193 +ATOM 2766 H1 HOH 908 19.824 1.264 4.599 +ATOM 2767 H2 HOH 908 19.215 2.637 4.781 +ATOM 2768 O HOH 909 19.217 1.882 7.295 +ATOM 2769 H1 HOH 909 19.771 2.316 6.647 +ATOM 2770 H2 HOH 909 19.022 2.563 7.938 +ATOM 2771 O HOH 910 19.217 1.882 10.397 +ATOM 2772 H1 HOH 910 19.824 1.145 10.333 +ATOM 2773 H2 HOH 910 18.482 1.544 10.908 +ATOM 2774 O HOH 911 19.217 1.882 13.499 +ATOM 2775 H1 HOH 911 19.603 1.376 12.784 +ATOM 2776 H2 HOH 911 19.691 2.713 13.488 +ATOM 2777 O HOH 912 19.217 4.984 -17.521 +ATOM 2778 H1 HOH 912 18.638 4.659 -16.833 +ATOM 2779 H2 HOH 912 19.803 4.250 -17.708 +ATOM 2780 O HOH 913 19.217 4.984 -14.419 +ATOM 2781 H1 HOH 913 18.670 5.751 -14.254 +ATOM 2782 H2 HOH 913 18.949 4.680 -15.286 +ATOM 2783 O HOH 914 19.217 4.984 -11.317 +ATOM 2784 H1 HOH 914 19.861 5.339 -11.930 +ATOM 2785 H2 HOH 914 18.816 5.755 -10.918 +ATOM 2786 O HOH 915 19.217 4.984 -8.215 +ATOM 2787 H1 HOH 915 19.816 5.262 -7.522 +ATOM 2788 H2 HOH 915 18.450 5.546 -8.109 +ATOM 2789 O HOH 916 19.217 4.984 -5.113 +ATOM 2790 H1 HOH 916 19.790 5.668 -4.767 +ATOM 2791 H2 HOH 916 19.554 4.811 -5.992 +ATOM 2792 O HOH 917 19.217 4.984 -2.011 +ATOM 2793 H1 HOH 917 19.990 4.869 -2.564 +ATOM 2794 H2 HOH 917 18.905 5.865 -2.216 +ATOM 2795 O HOH 918 19.217 4.984 1.091 +ATOM 2796 H1 HOH 918 20.052 4.522 1.022 +ATOM 2797 H2 HOH 918 18.960 4.880 2.007 +ATOM 2798 O HOH 919 19.217 4.984 4.193 +ATOM 2799 H1 HOH 919 19.975 4.910 3.613 +ATOM 2800 H2 HOH 919 18.938 5.895 4.107 +ATOM 2801 O HOH 920 19.217 4.984 7.295 +ATOM 2802 H1 HOH 920 18.942 5.557 8.010 +ATOM 2803 H2 HOH 920 18.539 5.090 6.628 +ATOM 2804 O HOH 921 19.217 4.984 10.397 +ATOM 2805 H1 HOH 921 19.501 4.681 9.535 +ATOM 2806 H2 HOH 921 19.797 5.719 10.596 +ATOM 2807 O HOH 922 19.217 4.984 13.499 +ATOM 2808 H1 HOH 922 18.854 4.308 12.928 +ATOM 2809 H2 HOH 922 18.641 5.738 13.375 +ATOM 2810 O HOH 923 19.217 8.086 -17.521 +ATOM 2811 H1 HOH 923 19.561 7.307 -17.957 +ATOM 2812 H2 HOH 923 19.943 8.399 -16.982 +ATOM 2813 O HOH 924 19.217 8.086 -14.419 +ATOM 2814 H1 HOH 924 18.399 8.470 -14.103 +ATOM 2815 H2 HOH 924 19.847 8.253 -13.718 +ATOM 2816 O HOH 925 19.217 8.086 -11.317 +ATOM 2817 H1 HOH 925 19.554 8.033 -12.211 +ATOM 2818 H2 HOH 925 19.807 8.697 -10.875 +ATOM 2819 O HOH 926 19.217 8.086 -8.215 +ATOM 2820 H1 HOH 926 19.959 8.661 -8.403 +ATOM 2821 H2 HOH 926 18.645 8.176 -8.977 +ATOM 2822 O HOH 927 19.217 8.086 -5.113 +ATOM 2823 H1 HOH 927 19.376 7.326 -4.553 +ATOM 2824 H2 HOH 927 20.089 8.363 -5.394 +ATOM 2825 O HOH 928 19.217 8.086 -2.011 +ATOM 2826 H1 HOH 928 19.099 7.157 -1.814 +ATOM 2827 H2 HOH 928 18.336 8.404 -2.207 +ATOM 2828 O HOH 929 19.217 8.086 1.091 +ATOM 2829 H1 HOH 929 19.760 8.874 1.104 +ATOM 2830 H2 HOH 929 19.753 7.432 0.642 +ATOM 2831 O HOH 930 19.217 8.086 4.193 +ATOM 2832 H1 HOH 930 18.743 8.112 3.362 +ATOM 2833 H2 HOH 930 18.929 7.273 4.608 +ATOM 2834 O HOH 931 19.217 8.086 7.295 +ATOM 2835 H1 HOH 931 18.958 8.903 6.870 +ATOM 2836 H2 HOH 931 20.174 8.117 7.310 +ATOM 2837 O HOH 932 19.217 8.086 10.397 +ATOM 2838 H1 HOH 932 19.862 7.439 10.114 +ATOM 2839 H2 HOH 932 18.931 8.510 9.588 +ATOM 2840 O HOH 933 19.217 8.086 13.499 +ATOM 2841 H1 HOH 933 19.738 7.546 14.093 +ATOM 2842 H2 HOH 933 18.549 8.481 14.059 +ATOM 2843 O HOH 934 19.217 11.188 -17.521 +ATOM 2844 H1 HOH 934 19.997 10.871 -17.066 +ATOM 2845 H2 HOH 934 19.554 11.796 -18.179 +ATOM 2846 O HOH 935 19.217 11.188 -14.419 +ATOM 2847 H1 HOH 935 18.416 11.416 -14.891 +ATOM 2848 H2 HOH 935 18.915 10.908 -13.555 +ATOM 2849 O HOH 936 19.217 11.188 -11.317 +ATOM 2850 H1 HOH 936 19.103 11.814 -10.602 +ATOM 2851 H2 HOH 936 19.187 10.331 -10.893 +ATOM 2852 O HOH 937 19.217 11.188 -8.215 +ATOM 2853 H1 HOH 937 19.208 10.430 -7.632 +ATOM 2854 H2 HOH 937 20.021 11.655 -7.988 +ATOM 2855 O HOH 938 19.217 11.188 -5.113 +ATOM 2856 H1 HOH 938 19.963 11.354 -4.537 +ATOM 2857 H2 HOH 938 19.602 11.098 -5.984 +ATOM 2858 O HOH 939 19.217 11.188 -2.011 +ATOM 2859 H1 HOH 939 19.941 10.814 -1.509 +ATOM 2860 H2 HOH 939 18.602 11.500 -1.348 +ATOM 2861 O HOH 940 19.217 11.188 1.091 +ATOM 2862 H1 HOH 940 18.736 10.817 0.351 +ATOM 2863 H2 HOH 940 18.569 11.249 1.792 +ATOM 2864 O HOH 941 19.217 11.188 4.193 +ATOM 2865 H1 HOH 941 19.027 11.326 3.265 +ATOM 2866 H2 HOH 941 18.767 11.905 4.639 +ATOM 2867 O HOH 942 19.217 11.188 7.295 +ATOM 2868 H1 HOH 942 19.933 11.042 6.677 +ATOM 2869 H2 HOH 942 18.480 11.463 6.750 +ATOM 2870 O HOH 943 19.217 11.188 10.397 +ATOM 2871 H1 HOH 943 19.869 11.166 9.697 +ATOM 2872 H2 HOH 943 18.647 11.923 10.171 +ATOM 2873 O HOH 944 19.217 11.188 13.499 +ATOM 2874 H1 HOH 944 19.575 11.397 12.637 +ATOM 2875 H2 HOH 944 18.862 10.305 13.404 +ATOM 2876 O HOH 945 19.217 14.290 -14.419 +ATOM 2877 H1 HOH 945 18.531 14.707 -14.940 +ATOM 2878 H2 HOH 945 18.750 13.674 -13.855 +ATOM 2879 O HOH 946 19.217 14.290 -11.317 +ATOM 2880 H1 HOH 946 19.025 15.024 -10.733 +ATOM 2881 H2 HOH 946 18.803 13.536 -10.899 +ATOM 2882 O HOH 947 19.217 14.290 -8.215 +ATOM 2883 H1 HOH 947 18.634 13.776 -8.773 +ATOM 2884 H2 HOH 947 20.071 13.868 -8.306 +ATOM 2885 O HOH 948 19.217 14.290 -5.113 +ATOM 2886 H1 HOH 948 18.886 13.855 -4.328 +ATOM 2887 H2 HOH 948 19.457 13.574 -5.701 +ATOM 2888 O HOH 949 19.217 14.290 -2.011 +ATOM 2889 H1 HOH 949 18.814 15.151 -2.124 +ATOM 2890 H2 HOH 949 19.061 13.841 -2.841 +ATOM 2891 O HOH 950 19.217 14.290 1.091 +ATOM 2892 H1 HOH 950 19.483 14.985 1.693 +ATOM 2893 H2 HOH 950 18.913 13.583 1.660 +ATOM 2894 O HOH 951 19.217 14.290 4.193 +ATOM 2895 H1 HOH 951 18.426 14.667 4.577 +ATOM 2896 H2 HOH 951 19.239 13.392 4.523 +ATOM 2897 O HOH 952 19.217 14.290 7.295 +ATOM 2898 H1 HOH 952 18.645 15.019 7.055 +ATOM 2899 H2 HOH 952 19.856 14.674 7.896 +ATOM 2900 O HOH 953 19.217 14.290 10.397 +ATOM 2901 H1 HOH 953 19.329 14.082 11.325 +ATOM 2902 H2 HOH 953 18.641 15.054 10.390 +ATOM 2903 O HOH 954 19.217 17.392 -14.419 +ATOM 2904 H1 HOH 954 18.398 17.799 -14.701 +ATOM 2905 H2 HOH 954 19.489 17.903 -13.657 +ATOM 2906 O HOH 955 19.217 17.392 -11.317 +ATOM 2907 H1 HOH 955 19.825 18.131 -11.282 +ATOM 2908 H2 HOH 955 19.561 16.769 -10.678 +ATOM 2909 O HOH 956 19.217 17.392 -8.215 +ATOM 2910 H1 HOH 956 19.198 16.687 -7.569 +ATOM 2911 H2 HOH 956 19.722 18.089 -7.795 +ATOM 2912 O HOH 957 19.217 17.392 -5.113 +ATOM 2913 H1 HOH 957 19.560 17.914 -5.839 +ATOM 2914 H2 HOH 957 18.544 17.945 -4.717 +ATOM 2915 O HOH 958 19.217 17.392 -2.011 +ATOM 2916 H1 HOH 958 18.920 16.719 -2.623 +ATOM 2917 H2 HOH 958 19.750 17.982 -2.544 +ATOM 2918 O HOH 959 19.217 17.392 1.091 +ATOM 2919 H1 HOH 959 18.786 17.033 1.866 +ATOM 2920 H2 HOH 959 18.577 17.284 0.388 +ATOM 2921 O HOH 960 19.217 17.392 4.193 +ATOM 2922 H1 HOH 960 20.158 17.243 4.289 +ATOM 2923 H2 HOH 960 19.061 17.338 3.251 +ATOM 2924 O HOH 961 19.217 17.392 7.295 +ATOM 2925 H1 HOH 961 19.899 17.241 7.950 +ATOM 2926 H2 HOH 961 18.982 18.314 7.403 +ATOM 2927 O HOH 962 19.217 17.392 10.397 +ATOM 2928 H1 HOH 962 18.759 17.778 11.144 +ATOM 2929 H2 HOH 962 18.788 17.771 9.630 +ATOM 2930 O HOH 963 19.217 20.494 -8.215 +ATOM 2931 H1 HOH 963 19.241 19.539 -8.264 +ATOM 2932 H2 HOH 963 19.640 20.786 -9.023 +ATOM 2933 O HOH 964 19.217 20.494 -5.113 +ATOM 2934 H1 HOH 964 18.595 21.020 -4.612 +ATOM 2935 H2 HOH 964 20.064 20.672 -4.705 +ATOM 2936 O HOH 965 19.217 20.494 -2.011 +ATOM 2937 H1 HOH 965 19.892 20.906 -2.551 +ATOM 2938 H2 HOH 965 18.542 21.166 -1.917 +ATOM 2939 O HOH 966 19.217 20.494 1.091 +ATOM 2940 H1 HOH 966 18.783 21.143 0.538 +ATOM 2941 H2 HOH 966 19.902 20.124 0.534 +ATOM 2942 O HOH 967 19.217 20.494 4.193 +ATOM 2943 H1 HOH 967 18.570 20.591 3.494 +ATOM 2944 H2 HOH 967 18.700 20.293 4.973 +ATOM 2945 O HOH 968 22.319 -10.526 -2.011 +ATOM 2946 H1 HOH 968 22.694 -11.149 -1.389 +ATOM 2947 H2 HOH 968 22.779 -9.706 -1.835 +ATOM 2948 O HOH 969 22.319 -7.424 -11.317 +ATOM 2949 H1 HOH 969 21.578 -8.025 -11.393 +ATOM 2950 H2 HOH 969 22.274 -7.100 -10.418 +ATOM 2951 O HOH 970 22.319 -7.424 -8.215 +ATOM 2952 H1 HOH 970 21.689 -8.137 -8.109 +ATOM 2953 H2 HOH 970 22.319 -6.976 -7.370 +ATOM 2954 O HOH 971 22.319 -7.424 -5.113 +ATOM 2955 H1 HOH 971 21.816 -6.782 -5.613 +ATOM 2956 H2 HOH 971 23.172 -7.451 -5.547 +ATOM 2957 O HOH 972 22.319 -7.424 -2.011 +ATOM 2958 H1 HOH 972 22.574 -6.612 -1.574 +ATOM 2959 H2 HOH 972 21.484 -7.220 -2.430 +ATOM 2960 O HOH 973 22.319 -7.424 1.091 +ATOM 2961 H1 HOH 973 22.060 -6.631 0.623 +ATOM 2962 H2 HOH 973 22.687 -7.106 1.916 +ATOM 2963 O HOH 974 22.319 -7.424 4.193 +ATOM 2964 H1 HOH 974 21.809 -7.733 3.445 +ATOM 2965 H2 HOH 974 23.033 -8.057 4.274 +ATOM 2966 O HOH 975 22.319 -7.424 7.295 +ATOM 2967 H1 HOH 975 22.333 -6.541 6.928 +ATOM 2968 H2 HOH 975 23.136 -7.822 6.995 +ATOM 2969 O HOH 976 22.319 -4.322 -14.419 +ATOM 2970 H1 HOH 976 21.767 -4.283 -15.200 +ATOM 2971 H2 HOH 976 21.709 -4.492 -13.702 +ATOM 2972 O HOH 977 22.319 -4.322 -11.317 +ATOM 2973 H1 HOH 977 21.863 -5.095 -11.650 +ATOM 2974 H2 HOH 977 21.841 -4.083 -10.524 +ATOM 2975 O HOH 978 22.319 -4.322 -8.215 +ATOM 2976 H1 HOH 978 22.701 -3.722 -8.856 +ATOM 2977 H2 HOH 978 21.921 -3.751 -7.559 +ATOM 2978 O HOH 979 22.319 -4.322 -5.113 +ATOM 2979 H1 HOH 979 21.622 -4.420 -4.465 +ATOM 2980 H2 HOH 979 22.124 -4.983 -5.777 +ATOM 2981 O HOH 980 22.319 -4.322 -2.011 +ATOM 2982 H1 HOH 980 21.437 -4.354 -2.381 +ATOM 2983 H2 HOH 980 22.511 -3.388 -1.928 +ATOM 2984 O HOH 981 22.319 -4.322 1.091 +ATOM 2985 H1 HOH 981 21.691 -3.636 0.866 +ATOM 2986 H2 HOH 981 22.713 -4.571 0.255 +ATOM 2987 O HOH 982 22.319 -4.322 4.193 +ATOM 2988 H1 HOH 982 22.185 -3.635 3.540 +ATOM 2989 H2 HOH 982 21.695 -4.118 4.889 +ATOM 2990 O HOH 983 22.319 -4.322 7.295 +ATOM 2991 H1 HOH 983 21.876 -3.479 7.388 +ATOM 2992 H2 HOH 983 21.651 -4.970 7.518 +ATOM 2993 O HOH 984 22.319 -4.322 10.397 +ATOM 2994 H1 HOH 984 22.842 -3.536 10.551 +ATOM 2995 H2 HOH 984 21.469 -4.126 10.791 +ATOM 2996 O HOH 985 22.319 -1.220 -14.419 +ATOM 2997 H1 HOH 985 21.785 -0.599 -13.924 +ATOM 2998 H2 HOH 985 21.702 -1.893 -14.705 +ATOM 2999 O HOH 986 22.319 -1.220 -11.317 +ATOM 3000 H1 HOH 986 21.730 -1.200 -12.071 +ATOM 3001 H2 HOH 986 22.501 -0.300 -11.128 +ATOM 3002 O HOH 987 22.319 -1.220 -8.215 +ATOM 3003 H1 HOH 987 21.654 -1.773 -7.805 +ATOM 3004 H2 HOH 987 22.399 -0.467 -7.630 +ATOM 3005 O HOH 988 22.319 -1.220 -5.113 +ATOM 3006 H1 HOH 988 22.553 -0.630 -5.830 +ATOM 3007 H2 HOH 988 21.608 -1.755 -5.465 +ATOM 3008 O HOH 989 22.319 -1.220 -2.011 +ATOM 3009 H1 HOH 989 21.729 -0.706 -1.460 +ATOM 3010 H2 HOH 989 21.748 -1.624 -2.664 +ATOM 3011 O HOH 990 22.319 -1.220 1.091 +ATOM 3012 H1 HOH 990 22.189 -0.997 0.170 +ATOM 3013 H2 HOH 990 21.484 -1.012 1.508 +ATOM 3014 O HOH 991 22.319 -1.220 4.193 +ATOM 3015 H1 HOH 991 21.574 -1.783 4.403 +ATOM 3016 H2 HOH 991 22.585 -1.492 3.315 +ATOM 3017 O HOH 992 22.319 -1.220 7.295 +ATOM 3018 H1 HOH 992 23.154 -1.463 7.696 +ATOM 3019 H2 HOH 992 21.778 -2.006 7.373 +ATOM 3020 O HOH 993 22.319 -1.220 10.397 +ATOM 3021 H1 HOH 993 22.995 -0.562 10.235 +ATOM 3022 H2 HOH 993 22.333 -1.776 9.618 +ATOM 3023 O HOH 994 22.319 1.882 -14.419 +ATOM 3024 H1 HOH 994 22.144 1.074 -14.902 +ATOM 3025 H2 HOH 994 21.925 2.571 -14.953 +ATOM 3026 O HOH 995 22.319 1.882 -11.317 +ATOM 3027 H1 HOH 995 22.924 2.349 -11.894 +ATOM 3028 H2 HOH 995 22.305 2.401 -10.513 +ATOM 3029 O HOH 996 22.319 1.882 -8.215 +ATOM 3030 H1 HOH 996 22.302 2.773 -8.565 +ATOM 3031 H2 HOH 996 22.357 1.321 -8.989 +ATOM 3032 O HOH 997 22.319 1.882 -5.113 +ATOM 3033 H1 HOH 997 22.301 1.024 -4.690 +ATOM 3034 H2 HOH 997 21.682 1.813 -5.823 +ATOM 3035 O HOH 998 22.319 1.882 -2.011 +ATOM 3036 H1 HOH 998 21.846 1.252 -2.553 +ATOM 3037 H2 HOH 998 23.105 1.414 -1.730 +ATOM 3038 O HOH 999 22.319 1.882 1.091 +ATOM 3039 H1 HOH 999 21.949 2.388 0.368 +ATOM 3040 H2 HOH 999 22.923 1.269 0.671 +ATOM 3041 O HOH 1000 22.319 1.882 4.193 +ATOM 3042 H1 HOH 1000 22.606 1.682 5.084 +ATOM 3043 H2 HOH 1000 22.672 1.168 3.662 +ATOM 3044 O HOH 1001 22.319 1.882 7.295 +ATOM 3045 H1 HOH 1001 22.251 2.592 6.657 +ATOM 3046 H2 HOH 1001 21.902 1.134 6.867 +ATOM 3047 O HOH 1002 22.319 1.882 10.397 +ATOM 3048 H1 HOH 1002 22.275 2.762 10.024 +ATOM 3049 H2 HOH 1002 21.730 1.911 11.150 +ATOM 3050 O HOH 1003 22.319 4.984 -17.521 +ATOM 3051 H1 HOH 1003 21.824 4.603 -18.246 +ATOM 3052 H2 HOH 1003 22.947 4.304 -17.276 +ATOM 3053 O HOH 1004 22.319 4.984 -14.419 +ATOM 3054 H1 HOH 1004 22.985 5.641 -14.623 +ATOM 3055 H2 HOH 1004 21.537 5.283 -14.882 +ATOM 3056 O HOH 1005 22.319 4.984 -11.317 +ATOM 3057 H1 HOH 1005 22.006 4.956 -10.413 +ATOM 3058 H2 HOH 1005 21.627 4.561 -11.825 +ATOM 3059 O HOH 1006 22.319 4.984 -8.215 +ATOM 3060 H1 HOH 1006 22.516 4.306 -8.861 +ATOM 3061 H2 HOH 1006 21.708 4.567 -7.608 +ATOM 3062 O HOH 1007 22.319 4.984 -5.113 +ATOM 3063 H1 HOH 1007 21.545 4.800 -5.645 +ATOM 3064 H2 HOH 1007 23.038 4.563 -5.583 +ATOM 3065 O HOH 1008 22.319 4.984 -2.011 +ATOM 3066 H1 HOH 1008 22.986 4.716 -1.379 +ATOM 3067 H2 HOH 1008 21.695 4.258 -2.023 +ATOM 3068 O HOH 1009 22.319 4.984 1.091 +ATOM 3069 H1 HOH 1009 22.890 5.456 1.697 +ATOM 3070 H2 HOH 1009 21.519 5.508 1.058 +ATOM 3071 O HOH 1010 22.319 4.984 4.193 +ATOM 3072 H1 HOH 1010 23.196 5.268 4.450 +ATOM 3073 H2 HOH 1010 21.797 5.065 4.991 +ATOM 3074 O HOH 1011 22.319 4.984 7.295 +ATOM 3075 H1 HOH 1011 21.948 5.111 8.168 +ATOM 3076 H2 HOH 1011 22.352 4.034 7.185 +ATOM 3077 O HOH 1012 22.319 4.984 10.397 +ATOM 3078 H1 HOH 1012 21.802 4.325 9.934 +ATOM 3079 H2 HOH 1012 22.395 5.709 9.777 +ATOM 3080 O HOH 1013 22.319 4.984 13.499 +ATOM 3081 H1 HOH 1013 22.881 4.285 13.167 +ATOM 3082 H2 HOH 1013 22.005 5.433 12.715 +ATOM 3083 O HOH 1014 22.319 8.086 -14.419 +ATOM 3084 H1 HOH 1014 21.910 8.943 -14.534 +ATOM 3085 H2 HOH 1014 21.818 7.673 -13.716 +ATOM 3086 O HOH 1015 22.319 8.086 -11.317 +ATOM 3087 H1 HOH 1015 22.196 7.658 -12.164 +ATOM 3088 H2 HOH 1015 23.046 8.693 -11.459 +ATOM 3089 O HOH 1016 22.319 8.086 -8.215 +ATOM 3090 H1 HOH 1016 21.686 7.514 -7.782 +ATOM 3091 H2 HOH 1016 21.814 8.862 -8.459 +ATOM 3092 O HOH 1017 22.319 8.086 -5.113 +ATOM 3093 H1 HOH 1017 22.810 7.875 -5.907 +ATOM 3094 H2 HOH 1017 22.530 7.378 -4.505 +ATOM 3095 O HOH 1018 22.319 8.086 -2.011 +ATOM 3096 H1 HOH 1018 22.091 8.831 -2.567 +ATOM 3097 H2 HOH 1018 21.477 7.708 -1.758 +ATOM 3098 O HOH 1019 22.319 8.086 1.091 +ATOM 3099 H1 HOH 1019 22.542 8.982 0.840 +ATOM 3100 H2 HOH 1019 23.089 7.771 1.564 +ATOM 3101 O HOH 1020 22.319 8.086 4.193 +ATOM 3102 H1 HOH 1020 22.328 8.854 4.764 +ATOM 3103 H2 HOH 1020 23.229 7.788 4.178 +ATOM 3104 O HOH 1021 22.319 8.086 7.295 +ATOM 3105 H1 HOH 1021 22.832 8.667 6.734 +ATOM 3106 H2 HOH 1021 21.411 8.351 7.150 +ATOM 3107 O HOH 1022 22.319 8.086 10.397 +ATOM 3108 H1 HOH 1022 21.558 7.593 10.093 +ATOM 3109 H2 HOH 1022 22.792 7.474 10.961 +ATOM 3110 O HOH 1023 22.319 11.188 -14.419 +ATOM 3111 H1 HOH 1023 22.151 11.422 -15.332 +ATOM 3112 H2 HOH 1023 21.458 10.964 -14.066 +ATOM 3113 O HOH 1024 22.319 11.188 -11.317 +ATOM 3114 H1 HOH 1024 21.669 11.184 -12.020 +ATOM 3115 H2 HOH 1024 21.939 11.750 -10.642 +ATOM 3116 O HOH 1025 22.319 11.188 -8.215 +ATOM 3117 H1 HOH 1025 22.570 10.790 -9.048 +ATOM 3118 H2 HOH 1025 21.653 11.834 -8.449 +ATOM 3119 O HOH 1026 22.319 11.188 -5.113 +ATOM 3120 H1 HOH 1026 22.261 10.816 -5.993 +ATOM 3121 H2 HOH 1026 22.746 10.508 -4.593 +ATOM 3122 O HOH 1027 22.319 11.188 -2.011 +ATOM 3123 H1 HOH 1027 21.740 11.731 -1.476 +ATOM 3124 H2 HOH 1027 22.206 11.522 -2.901 +ATOM 3125 O HOH 1028 22.319 11.188 1.091 +ATOM 3126 H1 HOH 1028 23.038 11.814 1.175 +ATOM 3127 H2 HOH 1028 22.201 11.084 0.147 +ATOM 3128 O HOH 1029 22.319 11.188 4.193 +ATOM 3129 H1 HOH 1029 23.178 10.768 4.157 +ATOM 3130 H2 HOH 1029 22.396 11.830 4.899 +ATOM 3131 O HOH 1030 22.319 11.188 7.295 +ATOM 3132 H1 HOH 1030 21.607 11.180 7.934 +ATOM 3133 H2 HOH 1030 22.916 11.866 7.611 +ATOM 3134 O HOH 1031 22.319 11.188 10.397 +ATOM 3135 H1 HOH 1031 22.508 10.368 10.853 +ATOM 3136 H2 HOH 1031 23.070 11.319 9.818 +ATOM 3137 O HOH 1032 22.319 14.290 -14.419 +ATOM 3138 H1 HOH 1032 22.897 14.116 -15.162 +ATOM 3139 H2 HOH 1032 22.383 15.236 -14.289 +ATOM 3140 O HOH 1033 22.319 14.290 -11.317 +ATOM 3141 H1 HOH 1033 23.071 14.787 -11.640 +ATOM 3142 H2 HOH 1033 22.462 13.401 -11.642 +ATOM 3143 O HOH 1034 22.319 14.290 -8.215 +ATOM 3144 H1 HOH 1034 21.374 14.361 -8.082 +ATOM 3145 H2 HOH 1034 22.527 14.987 -8.837 +ATOM 3146 O HOH 1035 22.319 14.290 -5.113 +ATOM 3147 H1 HOH 1035 21.618 13.647 -5.215 +ATOM 3148 H2 HOH 1035 22.291 14.806 -5.919 +ATOM 3149 O HOH 1036 22.319 14.290 -2.011 +ATOM 3150 H1 HOH 1036 22.703 15.102 -1.678 +ATOM 3151 H2 HOH 1036 21.521 14.568 -2.460 +ATOM 3152 O HOH 1037 22.319 14.290 1.091 +ATOM 3153 H1 HOH 1037 21.702 15.004 0.929 +ATOM 3154 H2 HOH 1037 23.067 14.486 0.526 +ATOM 3155 O HOH 1038 22.319 14.290 4.193 +ATOM 3156 H1 HOH 1038 21.559 13.815 4.527 +ATOM 3157 H2 HOH 1038 23.032 13.652 4.221 +ATOM 3158 O HOH 1039 22.319 14.290 7.295 +ATOM 3159 H1 HOH 1039 22.047 13.985 8.160 +ATOM 3160 H2 HOH 1039 22.989 14.950 7.474 +ATOM 3161 O HOH 1040 22.319 14.290 10.397 +ATOM 3162 H1 HOH 1040 22.104 14.428 9.475 +ATOM 3163 H2 HOH 1040 23.138 13.795 10.381 +ATOM 3164 O HOH 1041 22.319 17.392 -11.317 +ATOM 3165 H1 HOH 1041 21.697 17.179 -12.012 +ATOM 3166 H2 HOH 1041 21.796 17.850 -10.659 +ATOM 3167 O HOH 1042 22.319 17.392 -8.215 +ATOM 3168 H1 HOH 1042 21.531 16.855 -8.141 +ATOM 3169 H2 HOH 1042 22.245 18.027 -7.502 +ATOM 3170 O HOH 1043 22.319 17.392 -5.113 +ATOM 3171 H1 HOH 1043 21.725 16.706 -4.810 +ATOM 3172 H2 HOH 1043 22.534 17.890 -4.324 +ATOM 3173 O HOH 1044 22.319 17.392 -2.011 +ATOM 3174 H1 HOH 1044 21.788 17.658 -2.761 +ATOM 3175 H2 HOH 1044 21.711 17.401 -1.272 +ATOM 3176 O HOH 1045 22.319 17.392 1.091 +ATOM 3177 H1 HOH 1045 22.936 16.855 1.588 +ATOM 3178 H2 HOH 1045 22.594 17.293 0.180 +ATOM 3179 O HOH 1046 22.319 17.392 4.193 +ATOM 3180 H1 HOH 1046 22.860 18.127 4.482 +ATOM 3181 H2 HOH 1046 21.476 17.531 4.625 +ATOM 3182 O HOH 1047 22.319 17.392 7.295 +ATOM 3183 H1 HOH 1047 21.551 17.866 6.977 +ATOM 3184 H2 HOH 1047 23.026 17.660 6.709 +ATOM 3185 O HOH 1048 22.319 20.494 -2.011 +ATOM 3186 H1 HOH 1048 22.172 21.261 -2.565 +ATOM 3187 H2 HOH 1048 21.975 20.748 -1.155 +ATOM 3188 O HOH 1049 25.421 -7.424 -2.011 +ATOM 3189 H1 HOH 1049 24.706 -7.986 -2.308 +ATOM 3190 H2 HOH 1049 25.750 -7.852 -1.220 +ATOM 3191 O HOH 1050 25.421 -4.322 -8.215 +ATOM 3192 H1 HOH 1050 26.052 -5.026 -8.365 +ATOM 3193 H2 HOH 1050 25.805 -3.802 -7.510 +ATOM 3194 O HOH 1051 25.421 -4.322 -5.113 +ATOM 3195 H1 HOH 1051 25.965 -4.465 -5.888 +ATOM 3196 H2 HOH 1051 24.527 -4.286 -5.451 +ATOM 3197 O HOH 1052 25.421 -4.322 -2.011 +ATOM 3198 H1 HOH 1052 25.842 -5.112 -2.350 +ATOM 3199 H2 HOH 1052 24.702 -4.646 -1.469 +ATOM 3200 O HOH 1053 25.421 -4.322 1.091 +ATOM 3201 H1 HOH 1053 24.875 -3.809 0.496 +ATOM 3202 H2 HOH 1053 26.024 -4.794 0.517 +ATOM 3203 O HOH 1054 25.421 -4.322 4.193 +ATOM 3204 H1 HOH 1054 26.269 -4.698 4.431 +ATOM 3205 H2 HOH 1054 25.337 -3.549 4.750 +ATOM 3206 O HOH 1055 25.421 -1.220 -11.317 +ATOM 3207 H1 HOH 1055 25.981 -1.985 -11.189 +ATOM 3208 H2 HOH 1055 25.572 -0.963 -12.227 +ATOM 3209 O HOH 1056 25.421 -1.220 -8.215 +ATOM 3210 H1 HOH 1056 25.583 -1.988 -7.668 +ATOM 3211 H2 HOH 1056 26.003 -1.334 -8.967 +ATOM 3212 O HOH 1057 25.421 -1.220 -5.113 +ATOM 3213 H1 HOH 1057 24.876 -1.713 -4.500 +ATOM 3214 H2 HOH 1057 24.803 -0.864 -5.751 +ATOM 3215 O HOH 1058 25.421 -1.220 -2.011 +ATOM 3216 H1 HOH 1058 24.813 -1.772 -1.520 +ATOM 3217 H2 HOH 1058 24.937 -0.971 -2.798 +ATOM 3218 O HOH 1059 25.421 -1.220 1.091 +ATOM 3219 H1 HOH 1059 26.086 -1.244 1.779 +ATOM 3220 H2 HOH 1059 24.981 -2.067 1.154 +ATOM 3221 O HOH 1060 25.421 -1.220 4.193 +ATOM 3222 H1 HOH 1060 26.116 -0.756 4.660 +ATOM 3223 H2 HOH 1060 24.732 -0.566 4.076 +ATOM 3224 O HOH 1061 25.421 -1.220 7.295 +ATOM 3225 H1 HOH 1061 25.994 -1.463 8.023 +ATOM 3226 H2 HOH 1061 25.460 -1.968 6.699 +ATOM 3227 O HOH 1062 25.421 1.882 -11.317 +ATOM 3228 H1 HOH 1062 25.490 1.560 -12.216 +ATOM 3229 H2 HOH 1062 24.875 2.665 -11.384 +ATOM 3230 O HOH 1063 25.421 1.882 -8.215 +ATOM 3231 H1 HOH 1063 25.434 2.834 -8.314 +ATOM 3232 H2 HOH 1063 24.780 1.582 -8.859 +ATOM 3233 O HOH 1064 25.421 1.882 -5.113 +ATOM 3234 H1 HOH 1064 25.777 2.404 -4.394 +ATOM 3235 H2 HOH 1064 25.086 1.091 -4.692 +ATOM 3236 O HOH 1065 25.421 1.882 -2.011 +ATOM 3237 H1 HOH 1065 25.883 2.190 -2.791 +ATOM 3238 H2 HOH 1065 24.884 1.153 -2.322 +ATOM 3239 O HOH 1066 25.421 1.882 1.091 +ATOM 3240 H1 HOH 1066 25.310 1.245 0.385 +ATOM 3241 H2 HOH 1066 24.659 1.751 1.655 +ATOM 3242 O HOH 1067 25.421 1.882 4.193 +ATOM 3243 H1 HOH 1067 25.480 1.170 4.830 +ATOM 3244 H2 HOH 1067 24.502 2.146 4.213 +ATOM 3245 O HOH 1068 25.421 1.882 7.295 +ATOM 3246 H1 HOH 1068 25.606 2.758 6.956 +ATOM 3247 H2 HOH 1068 24.484 1.892 7.490 +ATOM 3248 O HOH 1069 25.421 4.984 -14.419 +ATOM 3249 H1 HOH 1069 25.859 4.412 -13.789 +ATOM 3250 H2 HOH 1069 24.604 4.532 -14.626 +ATOM 3251 O HOH 1070 25.421 4.984 -11.317 +ATOM 3252 H1 HOH 1070 25.013 4.175 -11.010 +ATOM 3253 H2 HOH 1070 25.991 5.254 -10.598 +ATOM 3254 O HOH 1071 25.421 4.984 -8.215 +ATOM 3255 H1 HOH 1071 26.176 4.672 -7.717 +ATOM 3256 H2 HOH 1071 25.182 4.246 -8.776 +ATOM 3257 O HOH 1072 25.421 4.984 -5.113 +ATOM 3258 H1 HOH 1072 25.914 4.441 -5.728 +ATOM 3259 H2 HOH 1072 25.551 4.563 -4.264 +ATOM 3260 O HOH 1073 25.421 4.984 -2.011 +ATOM 3261 H1 HOH 1073 26.193 4.471 -2.252 +ATOM 3262 H2 HOH 1073 25.071 5.296 -2.845 +ATOM 3263 O HOH 1074 25.421 4.984 1.091 +ATOM 3264 H1 HOH 1074 25.752 4.109 0.888 +ATOM 3265 H2 HOH 1074 26.103 5.377 1.636 +ATOM 3266 O HOH 1075 25.421 4.984 4.193 +ATOM 3267 H1 HOH 1075 26.130 4.423 3.878 +ATOM 3268 H2 HOH 1075 25.866 5.751 4.555 +ATOM 3269 O HOH 1076 25.421 4.984 7.295 +ATOM 3270 H1 HOH 1076 25.995 4.976 6.530 +ATOM 3271 H2 HOH 1076 25.990 5.247 8.019 +ATOM 3272 O HOH 1077 25.421 4.984 10.397 +ATOM 3273 H1 HOH 1077 26.055 5.536 9.939 +ATOM 3274 H2 HOH 1077 24.709 4.865 9.769 +ATOM 3275 O HOH 1078 25.421 8.086 -11.317 +ATOM 3276 H1 HOH 1078 25.115 8.760 -11.924 +ATOM 3277 H2 HOH 1078 25.693 8.570 -10.538 +ATOM 3278 O HOH 1079 25.421 8.086 -8.215 +ATOM 3279 H1 HOH 1079 24.775 7.727 -8.822 +ATOM 3280 H2 HOH 1079 26.068 7.388 -8.113 +ATOM 3281 O HOH 1080 25.421 8.086 -5.113 +ATOM 3282 H1 HOH 1080 24.502 8.194 -4.870 +ATOM 3283 H2 HOH 1080 25.742 8.979 -5.240 +ATOM 3284 O HOH 1081 25.421 8.086 -2.011 +ATOM 3285 H1 HOH 1081 26.133 7.451 -1.940 +ATOM 3286 H2 HOH 1081 25.552 8.499 -2.865 +ATOM 3287 O HOH 1082 25.421 8.086 1.091 +ATOM 3288 H1 HOH 1082 26.238 7.756 1.465 +ATOM 3289 H2 HOH 1082 25.694 8.789 0.502 +ATOM 3290 O HOH 1083 25.421 8.086 4.193 +ATOM 3291 H1 HOH 1083 24.646 7.589 3.933 +ATOM 3292 H2 HOH 1083 25.147 9.001 4.144 +ATOM 3293 O HOH 1084 25.421 8.086 7.295 +ATOM 3294 H1 HOH 1084 26.084 7.411 7.439 +ATOM 3295 H2 HOH 1084 24.685 7.820 7.846 +ATOM 3296 O HOH 1085 25.421 11.188 -11.317 +ATOM 3297 H1 HOH 1085 25.880 10.632 -11.946 +ATOM 3298 H2 HOH 1085 25.637 10.813 -10.463 +ATOM 3299 O HOH 1086 25.421 11.188 -8.215 +ATOM 3300 H1 HOH 1086 26.178 10.695 -8.531 +ATOM 3301 H2 HOH 1086 24.984 10.594 -7.606 +ATOM 3302 O HOH 1087 25.421 11.188 -5.113 +ATOM 3303 H1 HOH 1087 26.226 11.703 -5.058 +ATOM 3304 H2 HOH 1087 25.180 11.219 -6.039 +ATOM 3305 O HOH 1088 25.421 11.188 -2.011 +ATOM 3306 H1 HOH 1088 25.157 10.396 -2.478 +ATOM 3307 H2 HOH 1088 26.297 10.991 -1.680 +ATOM 3308 O HOH 1089 25.421 11.188 1.091 +ATOM 3309 H1 HOH 1089 26.050 11.567 1.705 +ATOM 3310 H2 HOH 1089 25.906 10.489 0.653 +ATOM 3311 O HOH 1090 25.421 11.188 4.193 +ATOM 3312 H1 HOH 1090 24.713 10.710 4.623 +ATOM 3313 H2 HOH 1090 25.620 11.910 4.789 +ATOM 3314 O HOH 1091 25.421 11.188 7.295 +ATOM 3315 H1 HOH 1091 25.778 10.300 7.272 +ATOM 3316 H2 HOH 1091 24.863 11.243 6.520 +ATOM 3317 O HOH 1092 25.421 14.290 -8.215 +ATOM 3318 H1 HOH 1092 25.796 14.837 -7.525 +ATOM 3319 H2 HOH 1092 24.662 13.875 -7.806 +ATOM 3320 O HOH 1093 25.421 14.290 -5.113 +ATOM 3321 H1 HOH 1093 24.674 14.454 -4.537 +ATOM 3322 H2 HOH 1093 25.430 13.340 -5.231 +ATOM 3323 O HOH 1094 25.421 14.290 -2.011 +ATOM 3324 H1 HOH 1094 26.273 14.723 -2.071 +ATOM 3325 H2 HOH 1094 25.194 14.079 -2.916 +ATOM 3326 O HOH 1095 25.421 14.290 1.091 +ATOM 3327 H1 HOH 1095 25.221 13.664 1.786 +ATOM 3328 H2 HOH 1095 24.710 14.183 0.460 +ATOM 3329 O HOH 1096 25.421 14.290 4.193 +ATOM 3330 H1 HOH 1096 25.188 14.581 5.075 +ATOM 3331 H2 HOH 1096 26.162 13.699 4.324 +ATOM 3332 O HOH 1097 25.421 17.392 -2.011 +ATOM 3333 H1 HOH 1097 25.964 17.957 -2.561 +ATOM 3334 H2 HOH 1097 26.046 16.828 -1.557 +ATOM 3335 O HOH 1098 28.523 -1.220 -5.113 +ATOM 3336 H1 HOH 1098 29.208 -1.241 -4.445 +ATOM 3337 H2 HOH 1098 28.173 -2.111 -5.125 +ATOM 3338 O HOH 1099 28.523 -1.220 -2.011 +ATOM 3339 H1 HOH 1099 28.430 -0.467 -1.427 +ATOM 3340 H2 HOH 1099 28.763 -1.944 -1.433 +ATOM 3341 O HOH 1100 28.523 -1.220 1.091 +ATOM 3342 H1 HOH 1100 28.373 -0.386 0.647 +ATOM 3343 H2 HOH 1100 28.501 -1.873 0.391 +ATOM 3344 O HOH 1101 28.523 1.882 -8.215 +ATOM 3345 H1 HOH 1101 27.893 1.224 -7.922 +ATOM 3346 H2 HOH 1101 28.670 1.678 -9.139 +ATOM 3347 O HOH 1102 28.523 1.882 -5.113 +ATOM 3348 H1 HOH 1102 29.265 2.159 -5.650 +ATOM 3349 H2 HOH 1102 28.201 2.691 -4.717 +ATOM 3350 O HOH 1103 28.523 1.882 -2.011 +ATOM 3351 H1 HOH 1103 27.899 1.161 -1.932 +ATOM 3352 H2 HOH 1103 28.261 2.340 -2.809 +ATOM 3353 O HOH 1104 28.523 1.882 1.091 +ATOM 3354 H1 HOH 1104 28.631 1.188 0.441 +ATOM 3355 H2 HOH 1104 29.400 2.251 1.195 +ATOM 3356 O HOH 1105 28.523 1.882 4.193 +ATOM 3357 H1 HOH 1105 28.142 2.455 3.528 +ATOM 3358 H2 HOH 1105 27.920 1.141 4.247 +ATOM 3359 O HOH 1106 28.523 4.984 -8.215 +ATOM 3360 H1 HOH 1106 28.189 4.243 -7.710 +ATOM 3361 H2 HOH 1106 29.434 4.756 -8.402 +ATOM 3362 O HOH 1107 28.523 4.984 -5.113 +ATOM 3363 H1 HOH 1107 27.954 4.509 -5.718 +ATOM 3364 H2 HOH 1107 29.395 4.921 -5.504 +ATOM 3365 O HOH 1108 28.523 4.984 -2.011 +ATOM 3366 H1 HOH 1108 28.756 5.229 -1.116 +ATOM 3367 H2 HOH 1108 29.120 5.491 -2.561 +ATOM 3368 O HOH 1109 28.523 4.984 1.091 +ATOM 3369 H1 HOH 1109 28.099 4.521 1.813 +ATOM 3370 H2 HOH 1109 28.340 4.447 0.320 +ATOM 3371 O HOH 1110 28.523 4.984 4.193 +ATOM 3372 H1 HOH 1110 28.737 5.356 5.049 +ATOM 3373 H2 HOH 1110 27.567 4.974 4.168 +ATOM 3374 O HOH 1111 28.523 8.086 -8.215 +ATOM 3375 H1 HOH 1111 28.711 7.495 -7.486 +ATOM 3376 H2 HOH 1111 27.840 7.641 -8.715 +ATOM 3377 O HOH 1112 28.523 8.086 -5.113 +ATOM 3378 H1 HOH 1112 28.841 8.732 -5.744 +ATOM 3379 H2 HOH 1112 28.020 7.465 -5.639 +ATOM 3380 O HOH 1113 28.523 8.086 -2.011 +ATOM 3381 H1 HOH 1113 27.937 8.837 -1.925 +ATOM 3382 H2 HOH 1113 29.149 8.347 -2.687 +ATOM 3383 O HOH 1114 28.523 8.086 1.091 +ATOM 3384 H1 HOH 1114 27.878 8.182 0.391 +ATOM 3385 H2 HOH 1114 28.748 8.984 1.335 +ATOM 3386 O HOH 1115 28.523 8.086 4.193 +ATOM 3387 H1 HOH 1115 29.191 8.396 4.805 +ATOM 3388 H2 HOH 1115 28.990 7.975 3.365 +ATOM 3389 O HOH 1116 28.523 11.188 -5.113 +ATOM 3390 H1 HOH 1116 27.826 11.833 -4.992 +ATOM 3391 H2 HOH 1116 29.317 11.711 -5.228 +ATOM 3392 O HOH 1117 28.523 11.188 -2.011 +ATOM 3393 H1 HOH 1117 29.317 11.192 -1.476 +ATOM 3394 H2 HOH 1117 28.835 11.028 -2.902 +ATOM 3395 O HOH 1118 28.523 11.188 1.091 +ATOM 3396 H1 HOH 1118 28.107 12.033 0.921 +ATOM 3397 H2 HOH 1118 29.115 11.059 0.350 diff --git a/tests/test1/nc20/lig_w.top b/tests/test1/nc20/lig_w.top new file mode 100644 index 0000000..8d4e734 --- /dev/null +++ b/tests/test1/nc20/lig_w.top @@ -0,0 +1,6399 @@ +Q topology file +TITLE lig_w +DATE 20190124 +VERSION 6.01 +LIB_FILES lig.lib;qoplsaa.lib +FORCEFIELD Q-OPLSAA +FF_TYPE 2 +PRM_FILE qoplsaa.prm +END of header + 3397 46 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) + 14.157 4.397 -0.972 12.973 3.895 -1.402 + 12.074 4.946 -1.543 12.746 6.108 -1.192 + 12.105 7.355 -1.227 10.756 7.400 -1.631 + 10.052 6.221 -1.995 10.729 4.976 -1.946 + 8.695 6.291 -2.397 8.016 7.299 -2.088 + 8.149 5.289 -3.141 6.874 5.218 -3.607 + 6.681 4.675 -4.889 5.389 4.539 -5.442 + 4.282 4.952 -4.668 4.442 5.486 -3.370 + 5.749 5.607 -2.852 3.319 5.883 -2.605 + 3.444 6.326 -1.440 5.210 3.999 -6.738 + 4.072 3.873 -7.244 14.042 5.744 -0.844 + 14.950 6.527 -0.489 12.725 2.689 -1.627 + 15.341 3.637 -0.718 15.683 3.612 0.718 + 16.878 4.182 1.197 17.169 4.142 2.522 + 16.348 3.567 3.435 15.143 2.982 3.016 + 14.817 3.008 1.650 12.602 8.209 -0.968 + 10.285 8.306 -1.659 10.256 4.105 -2.193 + 8.744 4.571 -3.405 7.497 4.379 -5.429 + 3.340 4.859 -5.056 5.887 5.978 -1.910 + 15.207 2.606 -1.054 16.159 4.068 -1.300 + 17.529 4.630 0.551 16.606 3.559 4.422 + 14.515 2.546 3.691 13.944 2.586 1.333 + 2.153 5.803 -3.060 6.186 3.623 -7.431 + -8.701 -1.220 -5.113 -7.921 -1.477 -4.621 + -8.875 -1.962 -5.692 -8.701 -1.220 -2.011 + -8.335 -1.836 -2.645 -8.343 -1.500 -1.169 + -8.701 -1.220 1.091 -8.866 -0.818 1.944 + -9.502 -1.059 0.592 -8.701 1.882 -8.215 + -8.761 2.505 -7.491 -7.944 1.338 -8.002 + -8.701 1.882 -5.113 -9.001 2.598 -5.674 + -8.343 1.235 -5.720 -8.701 1.882 -2.011 + -8.297 1.783 -1.149 -8.312 1.186 -2.540 + -8.701 1.882 1.091 -9.140 2.466 1.709 + -8.290 1.216 1.641 -8.701 1.882 4.193 + -8.326 1.514 3.394 -9.419 2.436 3.888 + -8.701 4.984 -8.215 -9.434 4.372 -8.288 + -9.030 5.798 -8.595 -8.701 4.984 -5.113 + -8.017 4.628 -5.679 -8.276 5.702 -4.645 + -8.701 4.984 -2.011 -8.862 5.851 -1.640 + -9.536 4.735 -2.408 -8.701 4.984 1.091 + -9.081 4.201 0.693 -8.183 5.381 0.391 + -8.701 4.984 4.193 -8.264 4.729 5.005 + -9.593 5.208 4.460 -8.701 8.086 -8.215 + -9.544 7.972 -8.655 -8.082 7.590 -8.750 + -8.701 8.086 -5.113 -9.056 8.553 -5.869 + -7.798 8.394 -5.042 -8.701 8.086 -2.011 + -8.106 8.343 -2.715 -8.594 8.765 -1.346 + -8.701 8.086 1.091 -8.313 7.556 0.395 + -9.641 8.073 0.907 -8.701 8.086 4.193 + -8.070 8.657 3.756 -8.398 7.199 4.000 + -8.701 11.188 -5.113 -7.987 11.816 -5.216 + -9.366 11.661 -4.612 -8.701 11.188 -2.011 + -8.853 10.967 -1.092 -9.578 11.254 -2.389 + -8.701 11.188 1.091 -8.024 10.557 1.333 + -9.320 10.685 0.562 -5.599 -7.424 -2.011 + -4.994 -6.732 -2.275 -5.934 -7.778 -2.835 + -5.599 -4.322 -8.215 -5.074 -4.723 -7.523 + -5.205 -4.637 -9.028 -5.599 -4.322 -5.113 + -6.116 -3.946 -4.400 -6.064 -4.062 -5.908 + -5.599 -4.322 -2.011 -5.032 -4.807 -1.412 + -4.998 -3.799 -2.540 -5.599 -4.322 1.091 + -5.397 -3.708 0.386 -6.270 -4.898 0.723 + -5.599 -4.322 4.193 -4.827 -4.358 4.757 + -6.065 -3.535 4.474 -5.599 -1.220 -11.317 + -6.199 -1.901 -11.014 -6.073 -0.401 -11.173 + -5.599 -1.220 -8.215 -5.765 -1.136 -7.276 + -5.314 -2.126 -8.329 -5.599 -1.220 -5.113 + -6.452 -0.889 -5.395 -5.806 -1.938 -4.515 + -5.599 -1.220 -2.011 -5.648 -0.408 -1.507 + -6.133 -1.053 -2.787 -5.599 -1.220 1.091 + -5.246 -1.931 1.626 -5.162 -1.317 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34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 + 3400 49 = No. of bonds, no. of solute bonds. i - j - icode: (5 per line) + 1 2 1 1 22 1 1 25 2 2 3 3 2 24 4 + 3 4 5 3 8 5 4 5 5 4 22 3 5 6 5 + 5 32 6 6 7 5 6 33 6 7 8 5 7 9 3 + 8 34 6 9 10 4 9 11 1 11 12 7 11 35 8 + 12 13 5 12 17 5 13 14 5 13 36 6 14 15 5 + 14 20 3 15 16 5 15 37 6 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3390 13 3389 3391 13 3390 3391 14 3392 3393 13 + 3392 3394 13 3393 3394 14 3395 3396 13 3395 3397 13 3396 3397 14 + 14 = No. of bond codes. Parameters: + 1 980.000 1.3350 + 2 674.000 1.4490 + 3 800.000 1.4900 + 4 1140.000 1.2290 + 5 938.000 1.4000 + 6 734.000 1.0800 + 7 720.000 1.4040 + 8 868.000 1.0100 + 9 1312.000 1.2500 + 10 634.000 1.5100 + 11 680.000 1.0900 + 12 966.000 1.3390 + 13 1106.000 0.9570 + 14 0.000 1.5183 + 1196 79 = No. of angles, no. of solute angles. i - j - k - icode: (3 per line) + 2 1 22 1 2 1 25 2 1 2 3 3 + 1 2 24 4 22 1 25 2 1 22 4 3 + 1 22 23 4 1 25 26 5 1 25 39 6 + 1 25 40 6 3 2 24 7 2 3 4 8 + 2 3 8 8 4 3 8 9 3 4 5 9 + 3 4 22 8 3 8 7 9 3 8 34 10 + 5 4 22 8 4 5 6 9 4 5 32 10 + 4 22 23 7 6 5 32 10 5 6 7 9 + 5 6 33 10 7 6 33 10 6 7 8 9 + 6 7 9 8 8 7 9 8 7 8 34 10 + 7 9 10 7 7 9 11 3 10 9 11 4 + 9 11 12 11 9 11 35 12 12 11 35 13 + 11 12 13 14 11 12 17 14 13 12 17 9 + 12 13 14 9 12 13 36 10 12 17 16 9 + 12 17 38 10 14 13 36 10 13 14 15 9 + 13 14 20 8 15 14 20 8 14 15 16 9 + 14 15 37 10 14 20 21 7 14 20 46 7 + 16 15 37 10 15 16 17 9 15 16 18 8 + 17 16 18 8 16 17 38 10 16 18 19 7 + 16 18 45 7 19 18 45 15 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3058 21 + 3060 3059 3061 21 3063 3062 3064 21 3066 3065 3067 21 + 3069 3068 3070 21 3072 3071 3073 21 3075 3074 3076 21 + 3078 3077 3079 21 3081 3080 3082 21 3084 3083 3085 21 + 3087 3086 3088 21 3090 3089 3091 21 3093 3092 3094 21 + 3096 3095 3097 21 3099 3098 3100 21 3102 3101 3103 21 + 3105 3104 3106 21 3108 3107 3109 21 3111 3110 3112 21 + 3114 3113 3115 21 3117 3116 3118 21 3120 3119 3121 21 + 3123 3122 3124 21 3126 3125 3127 21 3129 3128 3130 21 + 3132 3131 3133 21 3135 3134 3136 21 3138 3137 3139 21 + 3141 3140 3142 21 3144 3143 3145 21 3147 3146 3148 21 + 3150 3149 3151 21 3153 3152 3154 21 3156 3155 3157 21 + 3159 3158 3160 21 3162 3161 3163 21 3165 3164 3166 21 + 3168 3167 3169 21 3171 3170 3172 21 3174 3173 3175 21 + 3177 3176 3178 21 3180 3179 3181 21 3183 3182 3184 21 + 3186 3185 3187 21 3189 3188 3190 21 3192 3191 3193 21 + 3195 3194 3196 21 3198 3197 3199 21 3201 3200 3202 21 + 3204 3203 3205 21 3207 3206 3208 21 3210 3209 3211 21 + 3213 3212 3214 21 3216 3215 3217 21 3219 3218 3220 21 + 3222 3221 3223 21 3225 3224 3226 21 3228 3227 3229 21 + 3231 3230 3232 21 3234 3233 3235 21 3237 3236 3238 21 + 3240 3239 3241 21 3243 3242 3244 21 3246 3245 3247 21 + 3249 3248 3250 21 3252 3251 3253 21 3255 3254 3256 21 + 3258 3257 3259 21 3261 3260 3262 21 3264 3263 3265 21 + 3267 3266 3268 21 3270 3269 3271 21 3273 3272 3274 21 + 3276 3275 3277 21 3279 3278 3280 21 3282 3281 3283 21 + 3285 3284 3286 21 3288 3287 3289 21 3291 3290 3292 21 + 3294 3293 3295 21 3297 3296 3298 21 3300 3299 3301 21 + 3303 3302 3304 21 3306 3305 3307 21 3309 3308 3310 21 + 3312 3311 3313 21 3315 3314 3316 21 3318 3317 3319 21 + 3321 3320 3322 21 3324 3323 3325 21 3327 3326 3328 21 + 3330 3329 3331 21 3333 3332 3334 21 3336 3335 3337 21 + 3339 3338 3340 21 3342 3341 3343 21 3345 3344 3346 21 + 3348 3347 3349 21 3351 3350 3352 21 3354 3353 3355 21 + 3357 3356 3358 21 3360 3359 3361 21 3363 3362 3364 21 + 3366 3365 3367 21 3369 3368 3370 21 3372 3371 3373 21 + 3375 3374 3376 21 3378 3377 3379 21 3381 3380 3382 21 + 3384 3383 3385 21 3387 3386 3388 21 3390 3389 3391 21 + 3393 3392 3394 21 3396 3395 3397 21 + 21 = No. of angle codes. Parameters: + 1 140.000 121.374 0.000 0.00000 + 2 100.000 121.900 0.000 0.00000 + 3 150.000 113.921 0.000 0.00000 + 4 160.000 122.900 0.000 0.00000 + 5 150.000 111.964 0.000 0.00000 + 6 70.000 109.500 0.000 0.00000 + 7 160.000 120.400 0.000 0.00000 + 8 170.000 120.000 0.000 0.00000 + 9 126.000 120.000 0.000 0.00000 + 10 70.000 120.000 0.000 0.00000 + 11 130.000 121.965 0.000 0.00000 + 12 70.000 119.800 0.000 0.00000 + 13 90.000 118.236 0.000 0.00000 + 14 140.000 119.019 0.000 0.00000 + 15 160.000 126.000 0.000 0.00000 + 16 140.000 120.000 0.000 0.00000 + 17 66.000 107.800 0.000 0.00000 + 18 140.000 124.000 0.000 0.00000 + 19 70.000 116.000 0.000 0.00000 + 20 140.000 117.000 0.000 0.00000 + 21 200.000 104.520 0.000 0.00000 + 348 348 = No. of torsions, solute torsions. i - j - k - l - icode: (2 per line) + 22 1 2 3 1 22 1 2 3 2 + 22 1 2 3 3 22 1 2 24 1 + 22 1 2 24 4 22 1 2 24 3 + 25 1 2 3 5 25 1 2 3 6 + 25 1 2 3 3 25 1 2 24 1 + 25 1 2 24 7 25 1 2 24 3 + 2 1 22 4 1 2 1 22 4 2 + 2 1 22 4 3 2 1 22 23 1 + 2 1 22 23 4 2 1 22 23 3 + 25 1 22 4 5 25 1 22 4 6 + 25 1 22 4 3 25 1 22 23 1 + 25 1 22 23 7 25 1 22 23 3 + 2 1 25 26 8 2 1 25 26 9 + 2 1 25 26 10 2 1 25 39 1 + 2 1 25 39 11 2 1 25 39 3 + 2 1 25 40 1 2 1 25 40 11 + 2 1 25 40 3 22 1 25 26 8 + 22 1 25 26 9 22 1 25 26 10 + 22 1 25 39 1 22 1 25 39 11 + 22 1 25 39 3 22 1 25 40 1 + 22 1 25 40 11 22 1 25 40 3 + 1 2 3 4 12 1 2 3 4 13 + 1 2 3 4 14 1 2 3 8 12 + 1 2 3 8 13 1 2 3 8 14 + 24 2 3 4 1 24 2 3 4 15 + 24 2 3 4 3 24 2 3 8 1 + 24 2 3 8 15 24 2 3 8 3 + 2 3 4 5 1 2 3 4 5 16 + 2 3 4 5 3 2 3 4 22 1 + 2 3 4 22 16 2 3 4 22 3 + 8 3 4 5 1 8 3 4 5 16 + 8 3 4 5 3 8 3 4 22 1 + 8 3 4 22 16 8 3 4 22 3 + 2 3 8 7 1 2 3 8 7 16 + 2 3 8 7 3 2 3 8 34 1 + 2 3 8 34 16 2 3 8 34 3 + 4 3 8 7 1 4 3 8 7 16 + 4 3 8 7 3 4 3 8 34 1 + 4 3 8 34 16 4 3 8 34 3 + 3 4 5 6 1 3 4 5 6 16 + 3 4 5 6 3 3 4 5 32 1 + 3 4 5 32 16 3 4 5 32 3 + 22 4 5 6 1 22 4 5 6 16 + 22 4 5 6 3 22 4 5 32 1 + 22 4 5 32 16 22 4 5 32 3 + 3 4 22 1 12 3 4 22 1 13 + 3 4 22 1 14 3 4 22 23 1 + 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Parameters: + 1 0.000 -1.000 0.000 1 + 2 2.450 -2.000 180.000 1 + 3 0.000 3.000 0.000 1 + 4 2.223 -2.000 180.000 1 + 5 1.498 -1.000 0.000 1 + 6 1.540 -2.000 180.000 1 + 7 3.045 -2.000 180.000 1 + 8 -4.780 -1.000 0.000 1 + 9 1.513 -2.000 180.000 1 + 10 -0.241 3.000 0.000 1 + 11 0.000 -2.000 180.000 1 + 12 0.757 -1.000 0.000 1 + 13 0.346 -2.000 180.000 1 + 14 0.330 3.000 0.000 1 + 15 1.050 -2.000 180.000 1 + 16 3.625 -2.000 180.000 1 + 17 0.760 -1.000 0.000 1 + 18 4.116 -2.000 180.000 1 + 19 2.567 -2.000 180.000 1 + 20 0.040 -2.000 180.000 1 + 21 1.001 -1.000 0.000 1 + 22 0.851 -2.000 180.000 1 + 23 0.978 -2.000 180.000 1 + 24 -0.245 -1.000 0.000 1 + 25 0.483 -2.000 180.000 1 + 26 0.089 3.000 0.000 1 + 24 24 = No. of impropers, solute impr. i - j - k - l - icode: (2 per line) + 25 1 2 22 1 1 2 3 24 2 + 4 3 8 2 3 5 4 22 3 4 + 6 5 32 4 5 7 6 33 5 6 + 8 7 9 6 7 7 8 34 3 8 + 7 9 11 10 9 35 11 9 12 10 + 13 12 17 11 11 14 13 36 12 12 + 15 14 20 13 13 16 15 37 14 14 + 17 16 18 15 15 16 17 38 12 16 + 45 18 16 19 17 46 20 14 21 18 + 1 22 4 23 19 27 26 31 25 20 + 28 27 41 26 21 30 29 42 28 22 + 31 30 43 29 23 30 31 44 26 24 + 24 2 = No. of improper codes, type (1=harmonic,2=periodic). Parameters: + 1 1.000 180.000 + 2 10.500 180.000 + 3 4.000 180.000 + 4 4.000 180.000 + 5 1.100 180.000 + 6 1.100 180.000 + 7 4.000 180.000 + 8 1.100 180.000 + 9 10.500 180.000 + 10 1.000 180.000 + 11 4.000 180.000 + 12 1.100 180.000 + 13 4.000 180.000 + 14 1.100 180.000 + 15 4.000 180.000 + 16 1.100 180.000 + 17 10.500 180.000 + 18 10.500 180.000 + 19 10.500 180.000 + 20 4.000 180.000 + 21 1.100 180.000 + 22 1.100 180.000 + 23 1.100 180.000 + 24 1.100 180.000 + 3397 = No. of atomic charges +-0.3150 0.7455 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 0.6150 -0.5000 +-0.3850 0.0850 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 0.7150 -0.8000 0.7150 +-0.8000 0.7455 -0.5080 -0.5080 0.1130 -0.4550 0.4730 -0.6780 0.4730 -0.4470 + 0.2270 0.1150 0.1150 0.1150 0.3000 0.1150 0.1150 0.1150 0.0600 0.0600 + 0.0120 0.0120 0.1550 0.0650 -0.8000 -0.8000 -0.8340 0.4170 0.4170 -0.8340 + 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 + 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 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3 3017 + 3017 3018 3019 + 3 3020 + 3020 3021 3022 + 3 3023 + 3023 3024 3025 + 3 3026 + 3026 3027 3028 + 3 3029 + 3029 3030 3031 + 3 3032 + 3032 3033 3034 + 3 3035 + 3035 3036 3037 + 3 3038 + 3038 3039 3040 + 3 3041 + 3041 3042 3043 + 3 3044 + 3044 3045 3046 + 3 3047 + 3047 3048 3049 + 3 3050 + 3050 3051 3052 + 3 3053 + 3053 3054 3055 + 3 3056 + 3056 3057 3058 + 3 3059 + 3059 3060 3061 + 3 3062 + 3062 3063 3064 + 3 3065 + 3065 3066 3067 + 3 3068 + 3068 3069 3070 + 3 3071 + 3071 3072 3073 + 3 3074 + 3074 3075 3076 + 3 3077 + 3077 3078 3079 + 3 3080 + 3080 3081 3082 + 3 3083 + 3083 3084 3085 + 3 3086 + 3086 3087 3088 + 3 3089 + 3089 3090 3091 + 3 3092 + 3092 3093 3094 + 3 3095 + 3095 3096 3097 + 3 3098 + 3098 3099 3100 + 3 3101 + 3101 3102 3103 + 3 3104 + 3104 3105 3106 + 3 3107 + 3107 3108 3109 + 3 3110 + 3110 3111 3112 + 3 3113 + 3113 3114 3115 + 3 3116 + 3116 3117 3118 + 3 3119 + 3119 3120 3121 + 3 3122 + 3122 3123 3124 + 3 3125 + 3125 3126 3127 + 3 3128 + 3128 3129 3130 + 3 3131 + 3131 3132 3133 + 3 3134 + 3134 3135 3136 + 3 3137 + 3137 3138 3139 + 3 3140 + 3140 3141 3142 + 3 3143 + 3143 3144 3145 + 3 3146 + 3146 3147 3148 + 3 3149 + 3149 3150 3151 + 3 3152 + 3152 3153 3154 + 3 3155 + 3155 3156 3157 + 3 3158 + 3158 3159 3160 + 3 3161 + 3161 3162 3163 + 3 3164 + 3164 3165 3166 + 3 3167 + 3167 3168 3169 + 3 3170 + 3170 3171 3172 + 3 3173 + 3173 3174 3175 + 3 3176 + 3176 3177 3178 + 3 3179 + 3179 3180 3181 + 3 3182 + 3182 3183 3184 + 3 3185 + 3185 3186 3187 + 3 3188 + 3188 3189 3190 + 3 3191 + 3191 3192 3193 + 3 3194 + 3194 3195 3196 + 3 3197 + 3197 3198 3199 + 3 3200 + 3200 3201 3202 + 3 3203 + 3203 3204 3205 + 3 3206 + 3206 3207 3208 + 3 3209 + 3209 3210 3211 + 3 3212 + 3212 3213 3214 + 3 3215 + 3215 3216 3217 + 3 3218 + 3218 3219 3220 + 3 3221 + 3221 3222 3223 + 3 3224 + 3224 3225 3226 + 3 3227 + 3227 3228 3229 + 3 3230 + 3230 3231 3232 + 3 3233 + 3233 3234 3235 + 3 3236 + 3236 3237 3238 + 3 3239 + 3239 3240 3241 + 3 3242 + 3242 3243 3244 + 3 3245 + 3245 3246 3247 + 3 3248 + 3248 3249 3250 + 3 3251 + 3251 3252 3253 + 3 3254 + 3254 3255 3256 + 3 3257 + 3257 3258 3259 + 3 3260 + 3260 3261 3262 + 3 3263 + 3263 3264 3265 + 3 3266 + 3266 3267 3268 + 3 3269 + 3269 3270 3271 + 3 3272 + 3272 3273 3274 + 3 3275 + 3275 3276 3277 + 3 3278 + 3278 3279 3280 + 3 3281 + 3281 3282 3283 + 3 3284 + 3284 3285 3286 + 3 3287 + 3287 3288 3289 + 3 3290 + 3290 3291 3292 + 3 3293 + 3293 3294 3295 + 3 3296 + 3296 3297 3298 + 3 3299 + 3299 3300 3301 + 3 3302 + 3302 3303 3304 + 3 3305 + 3305 3306 3307 + 3 3308 + 3308 3309 3310 + 3 3311 + 3311 3312 3313 + 3 3314 + 3314 3315 3316 + 3 3317 + 3317 3318 3319 + 3 3320 + 3320 3321 3322 + 3 3323 + 3323 3324 3325 + 3 3326 + 3326 3327 3328 + 3 3329 + 3329 3330 3331 + 3 3332 + 3332 3333 3334 + 3 3335 + 3335 3336 3337 + 3 3338 + 3338 3339 3340 + 3 3341 + 3341 3342 3343 + 3 3344 + 3344 3345 3346 + 3 3347 + 3347 3348 3349 + 3 3350 + 3350 3351 3352 + 3 3353 + 3353 3354 3355 + 3 3356 + 3356 3357 3358 + 3 3359 + 3359 3360 3361 + 3 3362 + 3362 3363 3364 + 3 3365 + 3365 3366 3367 + 3 3368 + 3368 3369 3370 + 3 3371 + 3371 3372 3373 + 3 3374 + 3374 3375 3376 + 3 3377 + 3377 3378 3379 + 3 3380 + 3380 3381 3382 + 3 3383 + 3383 3384 3385 + 3 3386 + 3386 3387 3388 + 3 3389 + 3389 3390 3391 + 3 3392 + 3392 3393 3394 + 3 3395 + 3395 3396 3397 + 93 = No. of atom types + 1 = vdW combination rule (1 = Geom. / 2 = Arit.) + 0.50000 332.0000 = Electrostatic 1-4 scaling factor and Coulomb constant +Masses: + 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 + 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 + 12.010 12.010 12.010 12.010 14.010 14.010 14.010 14.010 14.010 16.000 + 16.000 16.000 16.000 16.000 16.000 16.000 16.000 16.000 32.060 32.060 + 14.010 14.010 14.010 40.080 30.970 53.370 24.310 14.010 12.010 12.010 + 12.010 12.010 12.010 12.010 12.010 12.010 16.000 14.010 12.010 12.010 + 12.010 12.010 12.010 12.010 12.010 16.000 12.010 16.000 12.010 16.000 + 16.000 12.010 12.010 12.010 14.010 12.010 12.010 12.010 1.010 1.010 + 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 + 1.010 16.000 16.000 +sqrt (Aii) normal: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 37.00 971.75 + 1802.24 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 1802.24 + 616.44 971.75 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 + 1802.24 616.44 1802.24 616.44 1802.24 616.44 616.44 944.52 + 1059.13 1059.13 971.75 1059.13 1059.13 1059.13 69.58 69.58 + 69.58 0.01 69.58 69.58 69.58 84.57 84.57 69.58 + 69.58 69.58 69.58 616.44 616.44 +sqrt (Bii) normal: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 8.32 28.31 + 34.18 23.67 23.67 23.67 23.67 23.67 23.67 34.18 + 23.77 28.31 23.67 23.67 23.67 23.67 23.67 23.67 + 34.18 23.77 34.18 23.77 34.18 23.77 23.77 22.03 + 23.67 23.67 28.31 23.67 23.67 23.67 4.91 4.91 + 4.91 0.04 4.91 4.91 4.91 5.41 5.41 4.91 + 4.91 4.91 4.91 23.77 23.77 +sqrt (Aii) polar: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 0.00 971.75 + 1802.24 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 1802.24 + 616.44 971.75 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 + 1802.24 616.44 1802.24 616.44 1802.24 616.44 616.44 944.52 + 1059.13 1059.13 971.75 1059.13 1059.13 1059.13 69.58 69.58 + 69.58 0.01 69.58 69.58 69.58 84.57 84.57 69.58 + 69.58 69.58 69.58 616.44 616.44 +sqrt (Bii) polar: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 8.32 28.31 + 34.18 23.67 23.67 23.67 23.67 23.67 23.67 34.18 + 23.77 28.31 23.67 23.67 23.67 23.67 23.67 23.67 + 34.18 23.77 34.18 23.77 34.18 23.77 23.77 22.03 + 23.67 23.67 28.31 23.67 23.67 23.67 4.91 4.91 + 4.91 0.04 4.91 4.91 4.91 5.41 5.41 4.91 + 4.91 4.91 4.91 23.77 23.77 +sqrt (Aii) 1-4: + 0.00 0.00 49.20 59.80 59.80 59.80 0.00 0.00 + 0.00 0.00 1274.38 1274.38 1274.38 748.92 780.35 748.92 + 748.92 748.92 748.92 667.88 667.88 748.92 748.92 748.92 + 687.13 687.13 687.13 687.13 687.13 435.89 435.89 537.86 + 488.17 539.45 435.89 435.89 435.89 425.08 1415.32 1415.32 + 687.13 687.13 753.05 186.75 1730.85 2488.13 26.16 687.13 + 1274.38 748.92 748.92 748.92 748.92 748.92 748.92 1274.38 + 435.89 687.13 748.92 748.92 748.92 748.92 748.92 748.92 + 1274.38 435.89 1274.38 435.89 1274.38 435.89 435.89 667.88 + 748.92 748.92 687.13 748.92 748.92 748.92 49.20 49.20 + 49.20 0.00 49.20 49.20 49.20 59.80 59.80 49.20 + 49.20 49.20 49.20 435.89 435.89 +sqrt (Bii) 1-4: + 0.00 0.00 3.47 3.83 3.83 3.83 0.00 0.00 + 0.00 0.00 24.17 24.17 24.17 16.74 17.44 16.74 + 16.74 16.74 16.74 15.58 15.58 16.74 16.74 16.74 + 20.02 20.02 20.02 20.02 20.02 16.81 16.81 17.71 + 16.87 17.25 16.81 16.81 16.81 15.74 31.64 31.64 + 20.02 20.02 20.96 13.31 33.09 41.95 5.88 20.02 + 24.17 16.74 16.74 16.74 16.74 16.74 16.74 24.17 + 16.81 20.02 16.74 16.74 16.74 16.74 16.74 16.74 + 24.17 16.81 24.17 16.81 24.17 16.81 16.81 15.58 + 16.74 16.74 20.02 16.74 16.74 16.74 3.47 3.47 + 3.47 0.03 3.47 3.47 3.47 3.83 3.83 3.47 + 3.47 3.47 3.47 16.81 16.81 + 0 = No. of type-2 vdW interactions. pairs: + 92 = No. of 1-4 neighbours. nborlist (range=max_nbr_range): +01110010000000000000000000110100000000000000110010001001000000000000110100000100 +00000000000000110000001100000000000001000000000011000000000010000000000000100000 +00000000000000101100000000001010000000010001000100000000000000011010000000000000 +00000000010010100000000000000000001001001010000000000000000000100001000000000000 +01011001100000000000000000000000010100000000000000101000001000000000000000000000 +01000000000000000111000000000000000000000001100000000000000000000000000000000000 +00000000001100000000000000000000000000000000001010000010000001100000000100000000 +00000000000000010000000000000000000000000010100000000001001000000001000000000000 +01000000000010000000011010100000000001000000000001000000000000000000000100100000 +00000000000000000000000000000000000001111000000000000001000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000100000000000000 +00000000001000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000 + 15 = No. of long 1-4 nbrs (>max_nbr_range). pairlist: + 2 39 + 2 40 + 2 34 + 4 34 + 3 32 + 4 33 + 6 34 + 7 35 + 11 38 + 13 46 + 15 46 + 15 45 + 17 45 + 1 27 + 1 31 + 4578 = No. of exclusions. exclusion list (range=max_nbr_range): +11100000000000000000111111100010000000000000101100110110000000000000101000011010 +00000000000011000000110000000000000010000000011100000000000000000000001111000000 +00000000000000010000000000000000000000001110000000000000000000000100000000000000 +00000000001100010000000000000000010110110000000000000000011011010010000000000000 +00100110001100000000000000110011101000000000000000010001110000000000000000011000 +10000000000000000000100001000000000000000000000000000000000000000000000000010000 +00000000000000000000000000000000000000000000110100000000000000000000000000000000 +00000000000000000000000000000000000000001100010000000110000000000110110000000111 +00100000001101000000000100000000000110000000000110000000000011000000000011000000 +00000100000000001110000000000000000000000110000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000001000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000 + 18 = No. of long exclusions (>max_nbr_range). pairlist: + 5 32 + 6 33 + 8 34 + 18 45 + 20 46 + 1 39 + 1 40 + 3 34 + 4 32 + 6 32 + 5 33 + 7 33 + 7 34 + 9 35 + 12 38 + 14 46 + 16 45 + 19 45 + 1118 1 = No. of residues, No of solute residues. start atoms: + 1 47 50 53 56 59 62 65 68 71 74 77 80 + 83 86 89 92 95 98 101 104 107 110 113 116 119 + 122 125 128 131 134 137 140 143 146 149 152 155 158 + 161 164 167 170 173 176 179 182 185 188 191 194 197 + 200 203 206 209 212 215 218 221 224 227 230 233 236 + 239 242 245 248 251 254 257 260 263 266 269 272 275 + 278 281 284 287 290 293 296 299 302 305 308 311 314 + 317 320 323 326 329 332 335 338 341 344 347 350 353 + 356 359 362 365 368 371 374 377 380 383 386 389 392 + 395 398 401 404 407 410 413 416 419 422 425 428 431 + 434 437 440 443 446 449 452 455 458 461 464 467 470 + 473 476 479 482 485 488 491 494 497 500 503 506 509 + 512 515 518 521 524 527 530 533 536 539 542 545 548 + 551 554 557 560 563 566 569 572 575 578 581 584 587 + 590 593 596 599 602 605 608 611 614 617 620 623 626 + 629 632 635 638 641 644 647 650 653 656 659 662 665 + 668 671 674 677 680 683 686 689 692 695 698 701 704 + 707 710 713 716 719 722 725 728 731 734 737 740 743 + 746 749 752 755 758 761 764 767 770 773 776 779 782 + 785 788 791 794 797 800 803 806 809 812 815 818 821 + 824 827 830 833 836 839 842 845 848 851 854 857 860 + 863 866 869 872 875 878 881 884 887 890 893 896 899 + 902 905 908 911 914 917 920 923 926 929 932 935 938 + 941 944 947 950 953 956 959 962 965 968 971 974 977 + 980 983 986 989 992 995 998 1001 1004 1007 1010 1013 1016 + 1019 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 1055 + 1058 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 + 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 1133 + 1136 1139 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 + 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 1211 + 1214 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 + 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 + 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 + 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 1367 + 1370 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 1403 1406 + 1409 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 1445 + 1448 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 + 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 1523 + 1526 1529 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 + 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 1601 + 1604 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 + 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 + 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 + 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 1757 + 1760 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 1793 1796 + 1799 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 1835 + 1838 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 + 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 1913 + 1916 1919 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 + 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 1991 + 1994 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 + 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 + 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 + 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 2147 + 2150 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 2183 2186 + 2189 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 + 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 + 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 2303 + 2306 2309 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 + 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 2381 + 2384 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 + 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 + 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 + 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 2537 + 2540 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 2573 2576 + 2579 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 + 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 + 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 2693 + 2696 2699 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 + 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 2771 + 2774 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 + 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 + 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 + 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 2927 + 2930 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 2963 2966 + 2969 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 + 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 + 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 3083 + 3086 3089 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 + 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 3161 + 3164 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 + 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 + 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 + 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 3317 + 3320 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 3353 3356 + 3359 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 +Sequence: +LIG HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH + 1118 = No. of separate molecules. start atoms: + 1 47 50 53 56 59 62 65 68 71 74 77 80 + 83 86 89 92 95 98 101 104 107 110 113 116 119 + 122 125 128 131 134 137 140 143 146 149 152 155 158 + 161 164 167 170 173 176 179 182 185 188 191 194 197 + 200 203 206 209 212 215 218 221 224 227 230 233 236 + 239 242 245 248 251 254 257 260 263 266 269 272 275 + 278 281 284 287 290 293 296 299 302 305 308 311 314 + 317 320 323 326 329 332 335 338 341 344 347 350 353 + 356 359 362 365 368 371 374 377 380 383 386 389 392 + 395 398 401 404 407 410 413 416 419 422 425 428 431 + 434 437 440 443 446 449 452 455 458 461 464 467 470 + 473 476 479 482 485 488 491 494 497 500 503 506 509 + 512 515 518 521 524 527 530 533 536 539 542 545 548 + 551 554 557 560 563 566 569 572 575 578 581 584 587 + 590 593 596 599 602 605 608 611 614 617 620 623 626 + 629 632 635 638 641 644 647 650 653 656 659 662 665 + 668 671 674 677 680 683 686 689 692 695 698 701 704 + 707 710 713 716 719 722 725 728 731 734 737 740 743 + 746 749 752 755 758 761 764 767 770 773 776 779 782 + 785 788 791 794 797 800 803 806 809 812 815 818 821 + 824 827 830 833 836 839 842 845 848 851 854 857 860 + 863 866 869 872 875 878 881 884 887 890 893 896 899 + 902 905 908 911 914 917 920 923 926 929 932 935 938 + 941 944 947 950 953 956 959 962 965 968 971 974 977 + 980 983 986 989 992 995 998 1001 1004 1007 1010 1013 1016 + 1019 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 1055 + 1058 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 + 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 1133 + 1136 1139 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 + 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 1211 + 1214 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 + 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 + 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 + 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 1367 + 1370 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 1403 1406 + 1409 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 1445 + 1448 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 + 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 1523 + 1526 1529 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 + 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 1601 + 1604 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 + 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 + 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 + 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 1757 + 1760 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 1793 1796 + 1799 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 1835 + 1838 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 + 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 1913 + 1916 1919 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 + 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 1991 + 1994 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 + 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 + 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 + 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 2147 + 2150 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 2183 2186 + 2189 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 + 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 + 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 2303 + 2306 2309 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 + 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 2381 + 2384 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 + 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 + 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 + 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 2537 + 2540 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 2573 2576 + 2579 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 + 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 + 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 2693 + 2696 2699 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 + 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 2771 + 2774 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 + 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 + 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 + 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 2927 + 2930 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 2963 2966 + 2969 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 + 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 + 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 3083 + 3086 3089 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 + 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 3161 + 3164 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 + 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 + 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 + 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 3317 + 3320 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 3353 3356 + 3359 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 + 93 = No. of atom types: +H H2 HA HC HC1 HC2 HO HW +HS H3 C C2 C21 CA CAr CB +CN CR Cstar CT CP1 CV CW CX +N NA NB N2 N3 O OA OH +OTY OW O2 O1 OS ODE S SH +NY NZ NT CAL P Zn MG2+ TN1 +TC2 TC3 TC4 TC5 TC6 TC7 TC8 TC9 +TO10 TN11 TC12 TC13 TC14 TC15 TC16 TC17 +TC18 TO19 TC20 TO21 TC22 TO23 TO24 TC25 +TC26 TC27 TN28 TC29 TC30 TC31 TH32 TH33 +TH34 TH35 TH36 TH37 TH38 TH39 TH40 TH41 +TH42 TH43 TH44 TO45 TO46 + 93 = No. of SYBYL atom types: + + + + + + + + + 0 = solvent type (0=SPC,1=3-atom,2=general) + 20.000 20.080 = Exclusion, solvent radii + 9.911 4.984 -2.011 = Solute center + 9.911 4.984 -2.011 = Solvent center + 0 0 = No. of excluded atoms (incl. water), no. of excluded waters +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF diff --git a/tests/test1/nc20/run_test_mpi.sh b/tests/test1/nc20/run_test_mpi.sh new file mode 100755 index 0000000..4a3ad30 --- /dev/null +++ b/tests/test1/nc20/run_test_mpi.sh @@ -0,0 +1,70 @@ +#!/bin/bash +################################################################# +# NOTE: +# Uncomment or modify the next two lines depending on your system +# openmpi or impi version, and the path to your Q binaries. +################################################################# +#module load rocks-openmpi +#module load gcc/6.2.0 +#module load mpi/openmpi-x86_64 +#module load buildenv-gcc/2018a-eb +#module load buildenv-intel/2018b-eb +module load gompi/2018b + +export bindir="../../../bin" + + +if [ "x$bindir" == "x" ] +then + echo "Please set the bindir variable to point to the Q directory." + exit 1 +elif [ ! -x $bindir/qdynp ] +then + echo "Can't locate qdynp in the bindir, or you don't have executable permission" + exit 1 +else + echo "Detected qdynp in ${bindir}" +fi + +# How many cores on this machine? +# grep "cpu cores" /proc/cpuinfo +# cpu cores: 4 +# The cores need then to be added to get the total number of cores available per node. +# For now bc is doing the sum, but BEWARE, maybe bc is not installed on all nodes. +#CORES=`grep processor /proc/cpuinfo | wc -l` +# CORES=`grep "cpu cores" /proc/cpuinfo | awk '{print $4}' | paste -sd+ | bc` +CORES=20 +echo "Running simulation on $CORES cores." + +rm -f eq{1..5}.log dc{1..5}.log >& /dev/null + +# Useful vars +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +for step in {1..5} +do + echo -n "Running equilibration step ${step} of 5 " + if time mpprun -np $CORES $bindir/qdynp eq${step}.inp > eq${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (eq${step}.log) for more info." + exit 1 + fi +done + + +for step in {1..5} +do + echo -n "Running production run step ${step} of 5 " + if time mpprun -np $CORES $bindir/qdynp dc${step}.inp > dc${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (dc${step}.logl) for more info." + exit 1 + fi +done + + diff --git a/tests/test1/nc20/run_test_nompi.sh b/tests/test1/nc20/run_test_nompi.sh new file mode 100755 index 0000000..ce40f7b --- /dev/null +++ b/tests/test1/nc20/run_test_nompi.sh @@ -0,0 +1,48 @@ +#!/bin/bash + +qbinary=/Users/esguerra/software/qsource/development/esguerra/bin + +if [ "x$qbinary" == "x" ] +then + echo "Please set the qbinary variable to point to the Q folder" + exit 1 +elif [ ! -x $qbinary ] +then + echo "Can't locate qdyn in the $qbinary variable, or you don't have + execute permisson." + exit 1 +else + echo "Detected qdyn in ${QDIR}" +fi + +rm eq{1..5}.log dc{1..5}.log >& /dev/null + +# Useful vars +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +for step in {1..5} +do + echo -n "Running equilibration step ${step} of 5 " + if $qbinary eq${step}.inp > eq${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (eq${step}.log) for more info." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Running production run step ${step} of 5 " + if $qbinary dc${step}.inp > dc${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (dc${step}.log) for more info." + exit 1 + fi +done + + diff --git a/tests/test1/nc20/test2slurm.sh b/tests/test1/nc20/test2slurm.sh new file mode 100755 index 0000000..3986ea9 --- /dev/null +++ b/tests/test1/nc20/test2slurm.sh @@ -0,0 +1,5 @@ +#!/bin/bash +# Remember to change here the number of nodes to what is available in the queue +# you're calling. Perhaps you'll also need to issue the --exclusive option. +sbatch -A snic2018-2-3 -n 20 --exclusive -t 01:00:00 -J testqdynp run_test_mpi.sh + diff --git a/tests/test1/nc24/benchmark.sh b/tests/test1/nc24/benchmark.sh new file mode 100755 index 0000000..cb1a580 --- /dev/null +++ b/tests/test1/nc24/benchmark.sh @@ -0,0 +1,22 @@ +#!/bin/bash +#set -x +#trap read debug + +#export rcran=/home/apps/R +#export PATH=$rcran/bin:$PATH + +module load R/3.5.1-nsc1-gcc-2018a +#module load buildenv-intel/2018b-eb +#module load r/3.4.1 + +echo "The following is the Q heating time in minutes: " + grep "Total time of main loop:" eq*.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)" + +echo "The following is the Q equilibration time in hours: " + grep "Total time of main loop:" dc*.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)/60" + +echo "The following is the Q heat+equilibration time in hours: " + grep "Total time of main loop:" *.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)/60" diff --git a/tests/test1/nc24/dc1.inp b/tests/test1/nc24/dc1.inp new file mode 100644 index 0000000..d1bed76 --- /dev/null +++ b/tests/test1/nc24/dc1.inp @@ -0,0 +1,38 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq5.re +final dc1.re +trajectory dc1.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc24/dc2.inp b/tests/test1/nc24/dc2.inp new file mode 100644 index 0000000..27c7447 --- /dev/null +++ b/tests/test1/nc24/dc2.inp @@ -0,0 +1,39 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc1.re +final dc2.re +trajectory dc2.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc24/dc3.inp b/tests/test1/nc24/dc3.inp new file mode 100644 index 0000000..998c513 --- /dev/null +++ b/tests/test1/nc24/dc3.inp @@ -0,0 +1,38 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc2.re +final dc3.re +trajectory dc3.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc24/dc4.inp b/tests/test1/nc24/dc4.inp new file mode 100644 index 0000000..eb265c6 --- /dev/null +++ b/tests/test1/nc24/dc4.inp @@ -0,0 +1,39 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc3.re +final dc4.re +trajectory dc4.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc24/dc5.inp b/tests/test1/nc24/dc5.inp new file mode 100644 index 0000000..8734711 --- /dev/null +++ b/tests/test1/nc24/dc5.inp @@ -0,0 +1,39 @@ +[MD] +steps 100000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 1000 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc4.re +final dc5.re +trajectory dc5.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc24/eq1.inp b/tests/test1/nc24/eq1.inp new file mode 100644 index 0000000..7579ace --- /dev/null +++ b/tests/test1/nc24/eq1.inp @@ -0,0 +1,37 @@ +[MD] +steps 100 +stepsize 0.1 +initial_temperature 0.1 +temperature 0.1 +random_seed 1 +bath_coupling 1 +shake_solvent on +shake_solute off +shake_hydrogens off +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 1 + +[files] +topology lig_w.top +fep lig_w.fep +final eq1.re +trajectory eq1.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc24/eq2.inp b/tests/test1/nc24/eq2.inp new file mode 100644 index 0000000..e695187 --- /dev/null +++ b/tests/test1/nc24/eq2.inp @@ -0,0 +1,39 @@ +[MD] +steps 1000 +stepsize 2.0 +temperature 50.0 +bath_coupling 10 +random_seed 1 +initial_temperature 0.1 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq1.re +final eq2.re +trajectory eq2.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc24/eq3.inp b/tests/test1/nc24/eq3.inp new file mode 100644 index 0000000..f84448c --- /dev/null +++ b/tests/test1/nc24/eq3.inp @@ -0,0 +1,39 @@ +[MD] +steps 1000 +stepsize 2.0 +temperature 150.0 +bath_coupling 10 +random_seed 1 +initial_temperature 50.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq2.re +final eq3.re +trajectory eq3.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc24/eq4.inp b/tests/test1/nc24/eq4.inp new file mode 100644 index 0000000..3874b96 --- /dev/null +++ b/tests/test1/nc24/eq4.inp @@ -0,0 +1,39 @@ +[MD] +steps 5000 +stepsize 2.0 +temperature 300.0 +bath_coupling 10 +random_seed 1 +initial_temperature 150.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq3.re +final eq4.re +trajectory eq4.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc24/eq5.inp b/tests/test1/nc24/eq5.inp new file mode 100644 index 0000000..e2d6da2 --- /dev/null +++ b/tests/test1/nc24/eq5.inp @@ -0,0 +1,38 @@ +[MD] +steps 25000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 250 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq4.re +final eq5.re +trajectory eq5.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc24/eval_test.sh b/tests/test1/nc24/eval_test.sh new file mode 100755 index 0000000..e4a3924 --- /dev/null +++ b/tests/test1/nc24/eval_test.sh @@ -0,0 +1,187 @@ +#!/bin/bash + +# Define OK and FAILED: +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +############################################################################### +# Checking that the runs have finished without error. # +############################################################################### + +for step in {1..5} +do + echo -n "Checking for equilibration step $step " + + if [ -e eq${step}.log ] + then echo -e "$OK" + else + echo -e "$FAILED" + echo "eq${step}.log not present, run terminated? Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking for production step $step " + + if [ -e dc${step}.log ] + then echo -e "$OK" + else + echo -e "$FAILED" + echo "dc${step}.log not present, run terminated? Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking normal termination in equilibration step $step " + + if grep 'terminated normally' eq${step}.log >& /dev/null + then echo -e "$OK" + else + echo -e "$FAILED" + echo "eq${step}.log did not terminate normally. Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking normal termination in production step $step " + + if grep 'terminated normally' dc${step}.log >& /dev/null + then echo -e "$OK" + else + echo -e "$FAILED" + echo "dc${step}.log did not terminate normally. Aborting test..." + exit 1 + fi +done + +echo -n "Checking initial energy consistency " + +#INIT_QSURR=`sed -n '/Q-atom energies at step 0/,/==/ { /Q-surr./p }' eq1.log` +INIT_QSURR=`sed -n '/Q-atom energies at step 0/,/==/ p' eq1.log | grep "Q-surr"` +INIT_QSURR_BM="Q-surr. 1 1.0000 3.12 139.43" + +if [ "$INIT_QSURR" == "$INIT_QSURR_BM" ] +then echo -e "$OK" +else + echo -e "$FAILED" + echo "Initial Q-surr energy is: $INIT_QSURR" + echo "Should be: $INIT_QSURR_BM" +fi + +############################################################################### +# Testing restart consistency. Checking that the final total potential energy # +# in the preceeding run equals the potential energy in step 0 of the # +# subsequent run. # +# (Need not always be true, but in this case it is.) # +############################################################################### + +sed -n '/Energy summary at step 0/,/==/ p' dc{2..5}.log \ + | grep "SUM" > step0.tmp +sed -n '/FINAL Energy summary/,/==/ p' dc{1..4}.log \ + | grep "SUM" > final.tmp + +step=1 +paste -d' ' final.tmp step0.tmp | tr -s [:blank:] | \ +while read row +do + # Row example: + # --- + # SUM -8317.97 -10355.22 2037.26 SUM -8313.92 -10355.22 2041.30 + # SUM -8284.87 -10338.52 2053.65 SUM -8269.74 -10338.52 2068.78 + # --- ^^^^^^^^^ ^^^^^^^^^ + set $row + previous_pot=$3 + next_pot=$7 + + echo -n "Checking restart energy consistency, production step $step " + + if [ "$previous_pot" == "$next_pot" ] + then echo -e "$OK" + else echo -e "$FAIL" + fi + + (( step++ )) +done + +rm {final,step0}.tmp + +############################################################################### +# Checking ligand-surrounding energies. Produces a plot for gnuplot. There is # +# an upper and lower bound from the benchmark runs of what the energies are # +# expected to be. The further the simulation runs, the more random these # +# energies become. The compilation should reproduce the energies in the # +# first few steps and then fall somewhere in the ball park of the benchmark # +# bounds. (Benchmark bounds were generated from a 'trusted' version of # +# Q by taking the average +/- std dev from ten runs with different random # +# seeds. Hence this is a statistical figure of replicate reproducibility) # +############################################################################### + +echo -n "Checking that benchmark energies are present " + +if [ -e qsurr_benchmark.en ] +then echo -e "$OK" +else + echo -e "$FAILED" + echo "Could not locate benchmark energies. Skipping..." + exit 0 +fi + +echo -n "Extracting ligand-surrounding energies " + +echo '# This Qdyn Benchmark ' > this_qsurr.en +printf "# %10s %10s %10s %10s\n" "el" "vdw" "el" "vdw" >> this_qsurr.en +awk '/^Q-surr./ {printf "%10.2f %10.2f \n",$4,$5}' \ + eq{1..5}.log dc{1..5}.log | cat -n >> this_qsurr.en + +echo -e "$OK" + +echo -n "Preparing Gnuplot file 'energy_benchmark.plot' " + +cat < qsurr.plot +set multiplot layout 2,1 +set style line 1 lt 1 lc 1 lw 1 pt 6 +set style line 2 lt 1 lc 3 lw 1 pt 6 +set style line 3 lt 1 lc 5 lw 1 pt 6 + +set xlabel 'Simulation step' +set ylabel 'VdW energy [kcal/mol]' +set log x +set xrange [1:6000] +plot 'qsurr_benchmark.en' using 1:2 \ + notitle with lines ls 1, \ + 'qsurr_benchmark.en' using 1:3 \ + title 'Benchmark bounds' with lines ls 1, \ + 'this_qsurr.en' using 1:2 \ + title 'The present build' with lines ls 2 + +set ylabel 'El energy [kcal/mol]' +plot 'qsurr_benchmark.en' using 1:4 \ + notitle with lines ls 1, \ + 'qsurr_benchmark.en' using 1:5 \ + title 'Benchmark bounds' with lines ls 1, \ + 'this_qsurr.en' using 1:3 \ + title 'The present build' with lines ls 2 +EOF + +echo -e "$OK" + +echo -n "Checking if Gnuplot is installed on the system " + +if which /sw/bin/gnuplot >& /dev/null +then + echo -e "$OK" + echo "Launching Gnuplot..." + # /sw/bin/gnuplot -persist < qsurr.plot & + gnuplot -persist < qsurr.plot +else + echo -e "$FAILED" + echo "Gnuplot file qsurr.plot written." +fi + +exit 0 diff --git a/tests/test1/nc24/lig_w.fep b/tests/test1/nc24/lig_w.fep new file mode 100644 index 0000000..4434890 --- /dev/null +++ b/tests/test1/nc24/lig_w.fep @@ -0,0 +1,49 @@ +[FEP] +states 1 +[atoms] +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 +19 19 +20 20 +21 21 +22 22 +23 23 +24 24 +25 25 +26 26 +27 27 +28 28 +29 29 +30 30 +31 31 +32 32 +33 33 +34 34 +35 35 +36 36 +37 37 +38 38 +39 39 +40 40 +41 41 +42 42 +43 43 +44 44 +45 45 +46 46 diff --git a/tests/test1/nc24/lig_w.pdb b/tests/test1/nc24/lig_w.pdb new file mode 100644 index 0000000..9222dde --- /dev/null +++ b/tests/test1/nc24/lig_w.pdb @@ -0,0 +1,3397 @@ +ATOM 1 N1 LIG 1 14.157 4.397 -0.972 +ATOM 2 C2 LIG 1 12.973 3.895 -1.402 +ATOM 3 C3 LIG 1 12.074 4.946 -1.543 +ATOM 4 C4 LIG 1 12.746 6.108 -1.192 +ATOM 5 C5 LIG 1 12.105 7.355 -1.227 +ATOM 6 C6 LIG 1 10.756 7.400 -1.631 +ATOM 7 C7 LIG 1 10.052 6.221 -1.995 +ATOM 8 C8 LIG 1 10.729 4.976 -1.946 +ATOM 9 C9 LIG 1 8.695 6.291 -2.397 +ATOM 10 O10 LIG 1 8.016 7.299 -2.088 +ATOM 11 N11 LIG 1 8.149 5.289 -3.141 +ATOM 12 C12 LIG 1 6.874 5.218 -3.607 +ATOM 13 C13 LIG 1 6.681 4.675 -4.889 +ATOM 14 C14 LIG 1 5.389 4.539 -5.442 +ATOM 15 C15 LIG 1 4.282 4.952 -4.668 +ATOM 16 C16 LIG 1 4.442 5.486 -3.370 +ATOM 17 C17 LIG 1 5.749 5.607 -2.852 +ATOM 18 C18 LIG 1 3.319 5.883 -2.605 +ATOM 19 O19 LIG 1 3.444 6.326 -1.440 +ATOM 20 C20 LIG 1 5.210 3.999 -6.738 +ATOM 21 O21 LIG 1 4.072 3.873 -7.244 +ATOM 22 C22 LIG 1 14.042 5.744 -0.844 +ATOM 23 O23 LIG 1 14.950 6.527 -0.489 +ATOM 24 O24 LIG 1 12.725 2.689 -1.627 +ATOM 25 C25 LIG 1 15.341 3.637 -0.718 +ATOM 26 C26 LIG 1 15.683 3.612 0.718 +ATOM 27 C27 LIG 1 16.878 4.182 1.197 +ATOM 28 N28 LIG 1 17.169 4.142 2.522 +ATOM 29 C29 LIG 1 16.348 3.567 3.435 +ATOM 30 C30 LIG 1 15.143 2.982 3.016 +ATOM 31 C31 LIG 1 14.817 3.008 1.650 +ATOM 32 H32 LIG 1 12.602 8.209 -0.968 +ATOM 33 H33 LIG 1 10.285 8.306 -1.659 +ATOM 34 H34 LIG 1 10.256 4.105 -2.193 +ATOM 35 H35 LIG 1 8.744 4.571 -3.405 +ATOM 36 H36 LIG 1 7.497 4.379 -5.429 +ATOM 37 H37 LIG 1 3.340 4.859 -5.056 +ATOM 38 H38 LIG 1 5.887 5.978 -1.910 +ATOM 39 H39 LIG 1 15.207 2.606 -1.054 +ATOM 40 H40 LIG 1 16.159 4.068 -1.300 +ATOM 41 H41 LIG 1 17.529 4.630 0.551 +ATOM 42 H42 LIG 1 16.606 3.559 4.422 +ATOM 43 H43 LIG 1 14.515 2.546 3.691 +ATOM 44 H44 LIG 1 13.944 2.586 1.333 +ATOM 45 O45 LIG 1 2.153 5.803 -3.060 +ATOM 46 O46 LIG 1 6.186 3.623 -7.431 +ATOM 47 O HOH 2 -8.701 -1.220 -5.113 +ATOM 48 H1 HOH 2 -7.921 -1.477 -4.621 +ATOM 49 H2 HOH 2 -8.875 -1.962 -5.692 +ATOM 50 O HOH 3 -8.701 -1.220 -2.011 +ATOM 51 H1 HOH 3 -8.335 -1.836 -2.645 +ATOM 52 H2 HOH 3 -8.343 -1.500 -1.169 +ATOM 53 O HOH 4 -8.701 -1.220 1.091 +ATOM 54 H1 HOH 4 -8.866 -0.818 1.944 +ATOM 55 H2 HOH 4 -9.502 -1.059 0.592 +ATOM 56 O HOH 5 -8.701 1.882 -8.215 +ATOM 57 H1 HOH 5 -8.761 2.505 -7.491 +ATOM 58 H2 HOH 5 -7.944 1.338 -8.002 +ATOM 59 O HOH 6 -8.701 1.882 -5.113 +ATOM 60 H1 HOH 6 -9.001 2.598 -5.674 +ATOM 61 H2 HOH 6 -8.343 1.235 -5.720 +ATOM 62 O HOH 7 -8.701 1.882 -2.011 +ATOM 63 H1 HOH 7 -8.297 1.783 -1.149 +ATOM 64 H2 HOH 7 -8.312 1.186 -2.540 +ATOM 65 O HOH 8 -8.701 1.882 1.091 +ATOM 66 H1 HOH 8 -9.140 2.466 1.709 +ATOM 67 H2 HOH 8 -8.290 1.216 1.641 +ATOM 68 O HOH 9 -8.701 1.882 4.193 +ATOM 69 H1 HOH 9 -8.326 1.514 3.394 +ATOM 70 H2 HOH 9 -9.419 2.436 3.888 +ATOM 71 O HOH 10 -8.701 4.984 -8.215 +ATOM 72 H1 HOH 10 -9.434 4.372 -8.288 +ATOM 73 H2 HOH 10 -9.030 5.798 -8.595 +ATOM 74 O HOH 11 -8.701 4.984 -5.113 +ATOM 75 H1 HOH 11 -8.017 4.628 -5.679 +ATOM 76 H2 HOH 11 -8.276 5.702 -4.645 +ATOM 77 O HOH 12 -8.701 4.984 -2.011 +ATOM 78 H1 HOH 12 -8.862 5.851 -1.640 +ATOM 79 H2 HOH 12 -9.536 4.735 -2.408 +ATOM 80 O HOH 13 -8.701 4.984 1.091 +ATOM 81 H1 HOH 13 -9.081 4.201 0.693 +ATOM 82 H2 HOH 13 -8.183 5.381 0.391 +ATOM 83 O HOH 14 -8.701 4.984 4.193 +ATOM 84 H1 HOH 14 -8.264 4.729 5.005 +ATOM 85 H2 HOH 14 -9.593 5.208 4.460 +ATOM 86 O HOH 15 -8.701 8.086 -8.215 +ATOM 87 H1 HOH 15 -9.544 7.972 -8.655 +ATOM 88 H2 HOH 15 -8.082 7.590 -8.750 +ATOM 89 O HOH 16 -8.701 8.086 -5.113 +ATOM 90 H1 HOH 16 -9.056 8.553 -5.869 +ATOM 91 H2 HOH 16 -7.798 8.394 -5.042 +ATOM 92 O HOH 17 -8.701 8.086 -2.011 +ATOM 93 H1 HOH 17 -8.106 8.343 -2.715 +ATOM 94 H2 HOH 17 -8.594 8.765 -1.346 +ATOM 95 O HOH 18 -8.701 8.086 1.091 +ATOM 96 H1 HOH 18 -8.313 7.556 0.395 +ATOM 97 H2 HOH 18 -9.641 8.073 0.907 +ATOM 98 O HOH 19 -8.701 8.086 4.193 +ATOM 99 H1 HOH 19 -8.070 8.657 3.756 +ATOM 100 H2 HOH 19 -8.398 7.199 4.000 +ATOM 101 O HOH 20 -8.701 11.188 -5.113 +ATOM 102 H1 HOH 20 -7.987 11.816 -5.216 +ATOM 103 H2 HOH 20 -9.366 11.661 -4.612 +ATOM 104 O HOH 21 -8.701 11.188 -2.011 +ATOM 105 H1 HOH 21 -8.853 10.967 -1.092 +ATOM 106 H2 HOH 21 -9.578 11.254 -2.389 +ATOM 107 O HOH 22 -8.701 11.188 1.091 +ATOM 108 H1 HOH 22 -8.024 10.557 1.333 +ATOM 109 H2 HOH 22 -9.320 10.685 0.562 +ATOM 110 O HOH 23 -5.599 -7.424 -2.011 +ATOM 111 H1 HOH 23 -4.994 -6.732 -2.275 +ATOM 112 H2 HOH 23 -5.934 -7.778 -2.835 +ATOM 113 O HOH 24 -5.599 -4.322 -8.215 +ATOM 114 H1 HOH 24 -5.074 -4.723 -7.523 +ATOM 115 H2 HOH 24 -5.205 -4.637 -9.028 +ATOM 116 O HOH 25 -5.599 -4.322 -5.113 +ATOM 117 H1 HOH 25 -6.116 -3.946 -4.400 +ATOM 118 H2 HOH 25 -6.064 -4.062 -5.908 +ATOM 119 O HOH 26 -5.599 -4.322 -2.011 +ATOM 120 H1 HOH 26 -5.032 -4.807 -1.412 +ATOM 121 H2 HOH 26 -4.998 -3.799 -2.540 +ATOM 122 O HOH 27 -5.599 -4.322 1.091 +ATOM 123 H1 HOH 27 -5.397 -3.708 0.386 +ATOM 124 H2 HOH 27 -6.270 -4.898 0.723 +ATOM 125 O HOH 28 -5.599 -4.322 4.193 +ATOM 126 H1 HOH 28 -4.827 -4.358 4.757 +ATOM 127 H2 HOH 28 -6.065 -3.535 4.474 +ATOM 128 O HOH 29 -5.599 -1.220 -11.317 +ATOM 129 H1 HOH 29 -6.199 -1.901 -11.014 +ATOM 130 H2 HOH 29 -6.073 -0.401 -11.173 +ATOM 131 O HOH 30 -5.599 -1.220 -8.215 +ATOM 132 H1 HOH 30 -5.765 -1.136 -7.276 +ATOM 133 H2 HOH 30 -5.314 -2.126 -8.329 +ATOM 134 O HOH 31 -5.599 -1.220 -5.113 +ATOM 135 H1 HOH 31 -6.452 -0.889 -5.395 +ATOM 136 H2 HOH 31 -5.806 -1.938 -4.515 +ATOM 137 O HOH 32 -5.599 -1.220 -2.011 +ATOM 138 H1 HOH 32 -5.648 -0.408 -1.507 +ATOM 139 H2 HOH 32 -6.133 -1.053 -2.787 +ATOM 140 O HOH 33 -5.599 -1.220 1.091 +ATOM 141 H1 HOH 33 -5.246 -1.931 1.626 +ATOM 142 H2 HOH 33 -5.162 -1.317 0.246 +ATOM 143 O HOH 34 -5.599 -1.220 4.193 +ATOM 144 H1 HOH 34 -5.055 -1.920 3.833 +ATOM 145 H2 HOH 34 -5.029 -0.769 4.815 +ATOM 146 O HOH 35 -5.599 -1.220 7.295 +ATOM 147 H1 HOH 35 -5.791 -1.920 6.672 +ATOM 148 H2 HOH 35 -4.941 -1.594 7.880 +ATOM 149 O HOH 36 -5.599 1.882 -11.317 +ATOM 150 H1 HOH 36 -5.292 2.629 -10.805 +ATOM 151 H2 HOH 36 -5.516 2.165 -12.228 +ATOM 152 O HOH 37 -5.599 1.882 -8.215 +ATOM 153 H1 HOH 37 -5.766 1.300 -7.474 +ATOM 154 H2 HOH 37 -6.469 2.155 -8.506 +ATOM 155 O HOH 38 -5.599 1.882 -5.113 +ATOM 156 H1 HOH 38 -6.203 2.449 -4.633 +ATOM 157 H2 HOH 38 -4.737 2.269 -4.964 +ATOM 158 O HOH 39 -5.599 1.882 -2.011 +ATOM 159 H1 HOH 39 -5.584 1.179 -1.362 +ATOM 160 H2 HOH 39 -4.699 1.931 -2.333 +ATOM 161 O HOH 40 -5.599 1.882 1.091 +ATOM 162 H1 HOH 40 -6.090 1.445 0.395 +ATOM 163 H2 HOH 40 -6.131 2.644 1.318 +ATOM 164 O HOH 41 -5.599 1.882 4.193 +ATOM 165 H1 HOH 41 -5.011 2.327 3.584 +ATOM 166 H2 HOH 41 -6.423 1.797 3.713 +ATOM 167 O HOH 42 -5.599 1.882 7.295 +ATOM 168 H1 HOH 42 -5.865 2.437 6.562 +ATOM 169 H2 HOH 42 -6.208 1.144 7.270 +ATOM 170 O HOH 43 -5.599 4.984 -14.419 +ATOM 171 H1 HOH 43 -4.919 4.520 -13.932 +ATOM 172 H2 HOH 43 -5.767 5.773 -13.905 +ATOM 173 O HOH 44 -5.599 4.984 -11.317 +ATOM 174 H1 HOH 44 -6.037 5.824 -11.181 +ATOM 175 H2 HOH 44 -5.685 4.819 -12.256 +ATOM 176 O HOH 45 -5.599 4.984 -8.215 +ATOM 177 H1 HOH 45 -5.559 5.916 -8.428 +ATOM 178 H2 HOH 45 -5.972 4.955 -7.334 +ATOM 179 O HOH 46 -5.599 4.984 -5.113 +ATOM 180 H1 HOH 46 -6.331 4.921 -4.500 +ATOM 181 H2 HOH 46 -5.387 5.917 -5.138 +ATOM 182 O HOH 47 -5.599 4.984 -2.011 +ATOM 183 H1 HOH 47 -5.033 4.229 -2.167 +ATOM 184 H2 HOH 47 -6.484 4.619 -1.984 +ATOM 185 O HOH 48 -5.599 4.984 1.091 +ATOM 186 H1 HOH 48 -5.962 5.699 1.613 +ATOM 187 H2 HOH 48 -5.794 4.195 1.597 +ATOM 188 O HOH 49 -5.599 4.984 4.193 +ATOM 189 H1 HOH 49 -5.606 4.148 4.660 +ATOM 190 H2 HOH 49 -4.981 4.853 3.475 +ATOM 191 O HOH 50 -5.599 4.984 7.295 +ATOM 192 H1 HOH 50 -5.197 5.637 6.723 +ATOM 193 H2 HOH 50 -4.894 4.712 7.882 +ATOM 194 O HOH 51 -5.599 4.984 10.397 +ATOM 195 H1 HOH 51 -5.309 4.664 9.543 +ATOM 196 H2 HOH 51 -5.139 4.432 11.030 +ATOM 197 O HOH 52 -5.599 8.086 -11.317 +ATOM 198 H1 HOH 52 -6.407 7.966 -11.816 +ATOM 199 H2 HOH 52 -5.122 7.265 -11.432 +ATOM 200 O HOH 53 -5.599 8.086 -8.215 +ATOM 201 H1 HOH 53 -5.785 7.147 -8.197 +ATOM 202 H2 HOH 53 -6.124 8.419 -8.943 +ATOM 203 O HOH 54 -5.599 8.086 -5.113 +ATOM 204 H1 HOH 54 -6.422 8.314 -5.545 +ATOM 205 H2 HOH 54 -5.419 7.191 -5.398 +ATOM 206 O HOH 55 -5.599 8.086 -2.011 +ATOM 207 H1 HOH 55 -5.939 8.782 -1.449 +ATOM 208 H2 HOH 55 -6.321 7.462 -2.083 +ATOM 209 O HOH 56 -5.599 8.086 1.091 +ATOM 210 H1 HOH 56 -5.410 8.879 1.593 +ATOM 211 H2 HOH 56 -5.417 8.328 0.183 +ATOM 212 O HOH 57 -5.599 8.086 4.193 +ATOM 213 H1 HOH 57 -4.923 7.544 3.788 +ATOM 214 H2 HOH 57 -6.424 7.679 3.928 +ATOM 215 O HOH 58 -5.599 8.086 7.295 +ATOM 216 H1 HOH 58 -6.012 7.787 6.485 +ATOM 217 H2 HOH 58 -5.970 8.955 7.447 +ATOM 218 O HOH 59 -5.599 11.188 -11.317 +ATOM 219 H1 HOH 59 -6.313 10.856 -11.862 +ATOM 220 H2 HOH 59 -5.125 10.405 -11.040 +ATOM 221 O HOH 60 -5.599 11.188 -8.215 +ATOM 222 H1 HOH 60 -6.106 11.293 -7.410 +ATOM 223 H2 HOH 60 -6.189 11.481 -8.909 +ATOM 224 O HOH 61 -5.599 11.188 -5.113 +ATOM 225 H1 HOH 61 -6.189 10.751 -5.727 +ATOM 226 H2 HOH 61 -5.083 10.479 -4.731 +ATOM 227 O HOH 62 -5.599 11.188 -2.011 +ATOM 228 H1 HOH 62 -5.022 10.586 -2.480 +ATOM 229 H2 HOH 62 -6.481 10.865 -2.193 +ATOM 230 O HOH 63 -5.599 11.188 1.091 +ATOM 231 H1 HOH 63 -6.429 10.956 1.508 +ATOM 232 H2 HOH 63 -5.492 12.121 1.275 +ATOM 233 O HOH 64 -5.599 11.188 4.193 +ATOM 234 H1 HOH 64 -5.107 11.984 3.992 +ATOM 235 H2 HOH 64 -5.566 11.120 5.147 +ATOM 236 O HOH 65 -5.599 11.188 7.295 +ATOM 237 H1 HOH 65 -5.171 11.873 6.783 +ATOM 238 H2 HOH 65 -5.846 11.619 8.113 +ATOM 239 O HOH 66 -5.599 14.290 -8.215 +ATOM 240 H1 HOH 66 -4.741 14.710 -8.168 +ATOM 241 H2 HOH 66 -6.179 14.874 -7.727 +ATOM 242 O HOH 67 -5.599 14.290 -5.113 +ATOM 243 H1 HOH 67 -4.989 13.740 -5.604 +ATOM 244 H2 HOH 67 -5.049 14.757 -4.484 +ATOM 245 O HOH 68 -5.599 14.290 -2.011 +ATOM 246 H1 HOH 68 -5.027 14.881 -1.522 +ATOM 247 H2 HOH 68 -5.721 14.719 -2.858 +ATOM 248 O HOH 69 -5.599 14.290 1.091 +ATOM 249 H1 HOH 69 -5.154 14.298 0.244 +ATOM 250 H2 HOH 69 -6.510 14.499 0.885 +ATOM 251 O HOH 70 -5.599 14.290 4.193 +ATOM 252 H1 HOH 70 -6.354 13.896 3.757 +ATOM 253 H2 HOH 70 -4.847 13.801 3.861 +ATOM 254 O HOH 71 -5.599 17.392 -2.011 +ATOM 255 H1 HOH 71 -5.243 18.235 -2.293 +ATOM 256 H2 HOH 71 -5.762 17.502 -1.074 +ATOM 257 O HOH 72 -2.497 -10.526 -2.011 +ATOM 258 H1 HOH 72 -2.383 -9.937 -1.266 +ATOM 259 H2 HOH 72 -2.759 -11.359 -1.620 +ATOM 260 O HOH 73 -2.497 -7.424 -11.317 +ATOM 261 H1 HOH 73 -3.180 -7.892 -11.798 +ATOM 262 H2 HOH 73 -1.683 -7.851 -11.582 +ATOM 263 O HOH 74 -2.497 -7.424 -8.215 +ATOM 264 H1 HOH 74 -1.587 -7.663 -8.390 +ATOM 265 H2 HOH 74 -2.468 -6.970 -7.374 +ATOM 266 O HOH 75 -2.497 -7.424 -5.113 +ATOM 267 H1 HOH 75 -3.078 -7.166 -4.398 +ATOM 268 H2 HOH 75 -3.075 -7.839 -5.753 +ATOM 269 O HOH 76 -2.497 -7.424 -2.011 +ATOM 270 H1 HOH 76 -3.231 -7.839 -2.465 +ATOM 271 H2 HOH 76 -2.895 -6.705 -1.520 +ATOM 272 O HOH 77 -2.497 -7.424 1.091 +ATOM 273 H1 HOH 77 -2.690 -7.074 0.221 +ATOM 274 H2 HOH 77 -2.930 -8.278 1.107 +ATOM 275 O HOH 78 -2.497 -7.424 4.193 +ATOM 276 H1 HOH 78 -2.994 -8.053 4.716 +ATOM 277 H2 HOH 78 -3.043 -6.638 4.180 +ATOM 278 O HOH 79 -2.497 -7.424 7.295 +ATOM 279 H1 HOH 79 -2.769 -6.567 7.622 +ATOM 280 H2 HOH 79 -1.618 -7.549 7.652 +ATOM 281 O HOH 80 -2.497 -4.322 -14.419 +ATOM 282 H1 HOH 80 -1.777 -3.768 -14.120 +ATOM 283 H2 HOH 80 -3.212 -4.136 -13.811 +ATOM 284 O HOH 81 -2.497 -4.322 -11.317 +ATOM 285 H1 HOH 81 -2.279 -3.840 -10.520 +ATOM 286 H2 HOH 81 -3.454 -4.315 -11.347 +ATOM 287 O HOH 82 -2.497 -4.322 -8.215 +ATOM 288 H1 HOH 82 -2.264 -3.946 -7.367 +ATOM 289 H2 HOH 82 -1.703 -4.236 -8.742 +ATOM 290 O HOH 83 -2.497 -4.322 -5.113 +ATOM 291 H1 HOH 83 -1.640 -4.518 -5.490 +ATOM 292 H2 HOH 83 -2.592 -4.946 -4.394 +ATOM 293 O HOH 84 -2.497 -4.322 -2.011 +ATOM 294 H1 HOH 84 -3.397 -4.576 -1.806 +ATOM 295 H2 HOH 84 -2.156 -3.966 -1.191 +ATOM 296 O HOH 85 -2.497 -4.322 1.091 +ATOM 297 H1 HOH 85 -2.124 -4.361 1.972 +ATOM 298 H2 HOH 85 -2.592 -5.238 0.830 +ATOM 299 O HOH 86 -2.497 -4.322 4.193 +ATOM 300 H1 HOH 86 -1.745 -4.779 3.818 +ATOM 301 H2 HOH 86 -2.131 -3.807 4.912 +ATOM 302 O HOH 87 -2.497 -4.322 7.295 +ATOM 303 H1 HOH 87 -3.054 -3.545 7.334 +ATOM 304 H2 HOH 87 -1.690 -4.019 6.881 +ATOM 305 O HOH 88 -2.497 -4.322 10.397 +ATOM 306 H1 HOH 88 -3.007 -4.881 10.984 +ATOM 307 H2 HOH 88 -1.621 -4.308 10.781 +ATOM 308 O HOH 89 -2.497 -1.220 -14.419 +ATOM 309 H1 HOH 89 -2.369 -0.628 -13.679 +ATOM 310 H2 HOH 89 -3.364 -1.600 -14.275 +ATOM 311 O HOH 90 -2.497 -1.220 -11.317 +ATOM 312 H1 HOH 90 -2.840 -1.864 -10.698 +ATOM 313 H2 HOH 90 -1.878 -0.701 -10.805 +ATOM 314 O HOH 91 -2.497 -1.220 -8.215 +ATOM 315 H1 HOH 91 -1.947 -0.711 -8.811 +ATOM 316 H2 HOH 91 -2.071 -2.076 -8.167 +ATOM 317 O HOH 92 -2.497 -1.220 -5.113 +ATOM 318 H1 HOH 92 -1.836 -1.627 -4.554 +ATOM 319 H2 HOH 92 -3.171 -1.892 -5.215 +ATOM 320 O HOH 93 -2.497 -1.220 -2.011 +ATOM 321 H1 HOH 93 -1.806 -1.710 -2.457 +ATOM 322 H2 HOH 93 -2.037 -0.515 -1.557 +ATOM 323 O HOH 94 -2.497 -1.220 1.091 +ATOM 324 H1 HOH 94 -2.141 -1.611 0.294 +ATOM 325 H2 HOH 94 -1.727 -0.986 1.608 +ATOM 326 O HOH 95 -2.497 -1.220 4.193 +ATOM 327 H1 HOH 95 -2.519 -0.290 4.418 +ATOM 328 H2 HOH 95 -2.436 -1.670 5.036 +ATOM 329 O HOH 96 -2.497 -1.220 7.295 +ATOM 330 H1 HOH 96 -1.949 -1.850 7.763 +ATOM 331 H2 HOH 96 -3.119 -1.759 6.807 +ATOM 332 O HOH 97 -2.497 -1.220 10.397 +ATOM 333 H1 HOH 97 -2.258 -1.946 10.973 +ATOM 334 H2 HOH 97 -1.661 -0.884 10.075 +ATOM 335 O HOH 98 -2.497 1.882 -14.419 +ATOM 336 H1 HOH 98 -2.200 1.416 -13.638 +ATOM 337 H2 HOH 98 -3.451 1.888 -14.346 +ATOM 338 O HOH 99 -2.497 1.882 -11.317 +ATOM 339 H1 HOH 99 -1.644 1.458 -11.223 +ATOM 340 H2 HOH 99 -3.096 1.330 -10.814 +ATOM 341 O HOH 100 -2.497 1.882 -8.215 +ATOM 342 H1 HOH 100 -2.090 1.341 -7.539 +ATOM 343 H2 HOH 100 -3.104 1.291 -8.662 +ATOM 344 O HOH 101 -2.497 1.882 -5.113 +ATOM 345 H1 HOH 101 -2.937 1.045 -5.263 +ATOM 346 H2 HOH 101 -1.597 1.644 -4.893 +ATOM 347 O HOH 102 -2.497 1.882 -2.011 +ATOM 348 H1 HOH 102 -2.397 2.644 -1.441 +ATOM 349 H2 HOH 102 -2.833 1.194 -1.436 +ATOM 350 O HOH 103 -2.497 1.882 1.091 +ATOM 351 H1 HOH 103 -2.924 1.076 0.801 +ATOM 352 H2 HOH 103 -1.805 1.588 1.682 +ATOM 353 O HOH 104 -2.497 1.882 4.193 +ATOM 354 H1 HOH 104 -2.592 2.378 3.380 +ATOM 355 H2 HOH 104 -2.302 0.990 3.908 +ATOM 356 O HOH 105 -2.497 1.882 7.295 +ATOM 357 H1 HOH 105 -3.394 1.571 7.420 +ATOM 358 H2 HOH 105 -1.975 1.359 7.903 +ATOM 359 O HOH 106 -2.497 1.882 10.397 +ATOM 360 H1 HOH 106 -2.240 2.802 10.453 +ATOM 361 H2 HOH 106 -1.703 1.427 10.118 +ATOM 362 O HOH 107 -2.497 4.984 -17.521 +ATOM 363 H1 HOH 107 -1.879 5.633 -17.856 +ATOM 364 H2 HOH 107 -2.237 4.165 -17.943 +ATOM 365 O HOH 108 -2.497 4.984 -14.419 +ATOM 366 H1 HOH 108 -2.144 4.932 -15.307 +ATOM 367 H2 HOH 108 -2.756 5.900 -14.317 +ATOM 368 O HOH 109 -2.497 4.984 -11.317 +ATOM 369 H1 HOH 109 -3.298 5.255 -10.869 +ATOM 370 H2 HOH 109 -2.755 4.215 -11.825 +ATOM 371 O HOH 110 -2.497 4.984 -8.215 +ATOM 372 H1 HOH 110 -2.108 5.505 -7.513 +ATOM 373 H2 HOH 110 -2.788 4.180 -7.785 +ATOM 374 O HOH 111 -2.497 4.984 -5.113 +ATOM 375 H1 HOH 111 -2.671 4.113 -5.470 +ATOM 376 H2 HOH 111 -3.053 5.569 -5.628 +ATOM 377 O HOH 112 -2.497 4.984 -2.011 +ATOM 378 H1 HOH 112 -1.796 4.527 -2.476 +ATOM 379 H2 HOH 112 -2.523 5.853 -2.411 +ATOM 380 O HOH 113 -2.497 4.984 1.091 +ATOM 381 H1 HOH 113 -2.532 5.859 0.705 +ATOM 382 H2 HOH 113 -2.989 5.063 1.908 +ATOM 383 O HOH 114 -2.497 4.984 4.193 +ATOM 384 H1 HOH 114 -2.109 5.610 4.803 +ATOM 385 H2 HOH 114 -1.797 4.791 3.570 +ATOM 386 O HOH 115 -2.497 4.984 7.295 +ATOM 387 H1 HOH 115 -3.009 4.378 7.831 +ATOM 388 H2 HOH 115 -1.995 4.420 6.708 +ATOM 389 O HOH 116 -2.497 4.984 10.397 +ATOM 390 H1 HOH 116 -1.747 4.674 10.904 +ATOM 391 H2 HOH 116 -3.210 4.393 10.639 +ATOM 392 O HOH 117 -2.497 4.984 13.499 +ATOM 393 H1 HOH 117 -3.232 4.753 14.067 +ATOM 394 H2 HOH 117 -2.649 5.901 13.271 +ATOM 395 O HOH 118 -2.497 8.086 -14.419 +ATOM 396 H1 HOH 118 -2.944 7.926 -15.250 +ATOM 397 H2 HOH 118 -2.490 7.234 -13.983 +ATOM 398 O HOH 119 -2.497 8.086 -11.317 +ATOM 399 H1 HOH 119 -2.420 9.036 -11.405 +ATOM 400 H2 HOH 119 -1.896 7.735 -11.973 +ATOM 401 O HOH 120 -2.497 8.086 -8.215 +ATOM 402 H1 HOH 120 -1.831 7.620 -7.711 +ATOM 403 H2 HOH 120 -2.806 8.774 -7.626 +ATOM 404 O HOH 121 -2.497 8.086 -5.113 +ATOM 405 H1 HOH 121 -3.310 8.492 -4.813 +ATOM 406 H2 HOH 121 -2.301 7.424 -4.451 +ATOM 407 O HOH 122 -2.497 8.086 -2.011 +ATOM 408 H1 HOH 122 -2.479 7.132 -2.088 +ATOM 409 H2 HOH 122 -2.757 8.248 -1.104 +ATOM 410 O HOH 123 -2.497 8.086 1.091 +ATOM 411 H1 HOH 123 -1.961 7.861 1.851 +ATOM 412 H2 HOH 123 -1.865 8.314 0.410 +ATOM 413 O HOH 124 -2.497 8.086 4.193 +ATOM 414 H1 HOH 124 -1.897 8.827 4.116 +ATOM 415 H2 HOH 124 -3.119 8.205 3.475 +ATOM 416 O HOH 125 -2.497 8.086 7.295 +ATOM 417 H1 HOH 125 -3.005 8.893 7.374 +ATOM 418 H2 HOH 125 -1.933 8.230 6.536 +ATOM 419 O HOH 126 -2.497 8.086 10.397 +ATOM 420 H1 HOH 126 -1.656 8.518 10.546 +ATOM 421 H2 HOH 126 -2.378 7.202 10.743 +ATOM 422 O HOH 127 -2.497 11.188 -14.419 +ATOM 423 H1 HOH 127 -2.945 11.667 -15.116 +ATOM 424 H2 HOH 127 -2.621 11.729 -13.639 +ATOM 425 O HOH 128 -2.497 11.188 -11.317 +ATOM 426 H1 HOH 128 -2.100 10.320 -11.248 +ATOM 427 H2 HOH 128 -1.815 11.789 -11.018 +ATOM 428 O HOH 129 -2.497 11.188 -8.215 +ATOM 429 H1 HOH 129 -1.923 11.527 -7.529 +ATOM 430 H2 HOH 129 -2.754 10.320 -7.906 +ATOM 431 O HOH 130 -2.497 11.188 -5.113 +ATOM 432 H1 HOH 130 -2.522 10.299 -4.760 +ATOM 433 H2 HOH 130 -1.985 11.686 -4.476 +ATOM 434 O HOH 131 -2.497 11.188 -2.011 +ATOM 435 H1 HOH 131 -3.066 11.679 -1.417 +ATOM 436 H2 HOH 131 -1.914 10.697 -1.433 +ATOM 437 O HOH 132 -2.497 11.188 1.091 +ATOM 438 H1 HOH 132 -2.362 11.550 1.967 +ATOM 439 H2 HOH 132 -1.614 11.066 0.744 +ATOM 440 O HOH 133 -2.497 11.188 4.193 +ATOM 441 H1 HOH 133 -3.044 10.678 3.596 +ATOM 442 H2 HOH 133 -1.700 10.668 4.294 +ATOM 443 O HOH 134 -2.497 11.188 7.295 +ATOM 444 H1 HOH 134 -2.219 11.329 8.200 +ATOM 445 H2 HOH 134 -3.077 10.428 7.338 +ATOM 446 O HOH 135 -2.497 11.188 10.397 +ATOM 447 H1 HOH 135 -1.560 11.353 10.495 +ATOM 448 H2 HOH 135 -2.580 10.778 9.537 +ATOM 449 O HOH 136 -2.497 14.290 -14.419 +ATOM 450 H1 HOH 136 -1.797 14.028 -13.822 +ATOM 451 H2 HOH 136 -3.300 14.176 -13.911 +ATOM 452 O HOH 137 -2.497 14.290 -11.317 +ATOM 453 H1 HOH 137 -2.352 14.337 -10.372 +ATOM 454 H2 HOH 137 -1.734 14.724 -11.699 +ATOM 455 O HOH 138 -2.497 14.290 -8.215 +ATOM 456 H1 HOH 138 -3.009 13.633 -7.744 +ATOM 457 H2 HOH 138 -2.916 14.351 -9.073 +ATOM 458 O HOH 139 -2.497 14.290 -5.113 +ATOM 459 H1 HOH 139 -1.956 14.329 -4.325 +ATOM 460 H2 HOH 139 -2.208 13.497 -5.563 +ATOM 461 O HOH 140 -2.497 14.290 -2.011 +ATOM 462 H1 HOH 140 -3.425 14.494 -2.130 +ATOM 463 H2 HOH 140 -2.271 14.684 -1.169 +ATOM 464 O HOH 141 -2.497 14.290 1.091 +ATOM 465 H1 HOH 141 -1.787 13.650 1.053 +ATOM 466 H2 HOH 141 -2.787 14.274 2.003 +ATOM 467 O HOH 142 -2.497 14.290 4.193 +ATOM 468 H1 HOH 142 -3.178 14.019 3.577 +ATOM 469 H2 HOH 142 -2.536 13.640 4.895 +ATOM 470 O HOH 143 -2.497 14.290 7.295 +ATOM 471 H1 HOH 143 -3.270 14.442 7.839 +ATOM 472 H2 HOH 143 -2.169 15.166 7.093 +ATOM 473 O HOH 144 -2.497 14.290 10.397 +ATOM 474 H1 HOH 144 -1.558 14.328 10.216 +ATOM 475 H2 HOH 144 -2.570 13.728 11.168 +ATOM 476 O HOH 145 -2.497 17.392 -11.317 +ATOM 477 H1 HOH 145 -1.575 17.536 -11.528 +ATOM 478 H2 HOH 145 -2.483 16.753 -10.606 +ATOM 479 O HOH 146 -2.497 17.392 -8.215 +ATOM 480 H1 HOH 146 -1.774 16.774 -8.319 +ATOM 481 H2 HOH 146 -2.761 17.301 -7.300 +ATOM 482 O HOH 147 -2.497 17.392 -5.113 +ATOM 483 H1 HOH 147 -1.800 17.844 -5.589 +ATOM 484 H2 HOH 147 -2.161 17.303 -4.222 +ATOM 485 O HOH 148 -2.497 17.392 -2.011 +ATOM 486 H1 HOH 148 -2.619 17.128 -1.099 +ATOM 487 H2 HOH 148 -2.323 18.332 -1.967 +ATOM 488 O HOH 149 -2.497 17.392 1.091 +ATOM 489 H1 HOH 149 -2.916 16.811 1.726 +ATOM 490 H2 HOH 149 -1.944 16.815 0.565 +ATOM 491 O HOH 150 -2.497 17.392 4.193 +ATOM 492 H1 HOH 150 -3.336 17.428 3.734 +ATOM 493 H2 HOH 150 -2.056 16.626 3.827 +ATOM 494 O HOH 151 -2.497 17.392 7.295 +ATOM 495 H1 HOH 151 -1.892 18.110 7.110 +ATOM 496 H2 HOH 151 -2.929 17.647 8.110 +ATOM 497 O HOH 152 -2.497 20.494 -2.011 +ATOM 498 H1 HOH 152 -1.860 21.004 -2.511 +ATOM 499 H2 HOH 152 -3.337 20.685 -2.429 +ATOM 500 O HOH 153 0.605 -10.526 -8.215 +ATOM 501 H1 HOH 153 0.344 -9.806 -7.642 +ATOM 502 H2 HOH 153 0.025 -10.452 -8.973 +ATOM 503 O HOH 154 0.605 -10.526 -5.113 +ATOM 504 H1 HOH 154 0.175 -10.915 -4.352 +ATOM 505 H2 HOH 154 0.271 -9.630 -5.145 +ATOM 506 O HOH 155 0.605 -10.526 -2.011 +ATOM 507 H1 HOH 155 0.870 -11.377 -1.663 +ATOM 508 H2 HOH 155 1.404 -10.162 -2.390 +ATOM 509 O HOH 156 0.605 -10.526 1.091 +ATOM 510 H1 HOH 156 0.606 -11.418 1.438 +ATOM 511 H2 HOH 156 0.290 -10.619 0.192 +ATOM 512 O HOH 157 0.605 -10.526 4.193 +ATOM 513 H1 HOH 157 0.999 -11.156 4.797 +ATOM 514 H2 HOH 157 -0.263 -10.354 4.558 +ATOM 515 O HOH 158 0.605 -7.424 -14.419 +ATOM 516 H1 HOH 158 1.058 -8.020 -15.016 +ATOM 517 H2 HOH 158 0.216 -7.997 -13.758 +ATOM 518 O HOH 159 0.605 -7.424 -11.317 +ATOM 519 H1 HOH 159 0.695 -6.860 -10.549 +ATOM 520 H2 HOH 159 -0.120 -7.042 -11.811 +ATOM 521 O HOH 160 0.605 -7.424 -8.215 +ATOM 522 H1 HOH 160 1.016 -7.078 -7.424 +ATOM 523 H2 HOH 160 0.008 -6.731 -8.498 +ATOM 524 O HOH 161 0.605 -7.424 -5.113 +ATOM 525 H1 HOH 161 -0.325 -7.243 -4.976 +ATOM 526 H2 HOH 161 0.851 -7.984 -4.377 +ATOM 527 O HOH 162 0.605 -7.424 -2.011 +ATOM 528 H1 HOH 162 0.805 -8.007 -1.279 +ATOM 529 H2 HOH 162 -0.213 -6.996 -1.759 +ATOM 530 O HOH 163 0.605 -7.424 1.091 +ATOM 531 H1 HOH 163 0.937 -6.800 1.736 +ATOM 532 H2 HOH 163 -0.294 -7.141 0.924 +ATOM 533 O HOH 164 0.605 -7.424 4.193 +ATOM 534 H1 HOH 164 -0.051 -8.060 3.908 +ATOM 535 H2 HOH 164 0.680 -7.565 5.137 +ATOM 536 O HOH 165 0.605 -7.424 7.295 +ATOM 537 H1 HOH 165 0.243 -6.629 6.904 +ATOM 538 H2 HOH 165 -0.005 -7.644 7.999 +ATOM 539 O HOH 166 0.605 -7.424 10.397 +ATOM 540 H1 HOH 166 0.186 -7.260 11.242 +ATOM 541 H2 HOH 166 0.918 -8.327 10.456 +ATOM 542 O HOH 167 0.605 -4.322 -14.419 +ATOM 543 H1 HOH 167 1.543 -4.489 -14.331 +ATOM 544 H2 HOH 167 0.417 -3.651 -13.764 +ATOM 545 O HOH 168 0.605 -4.322 -11.317 +ATOM 546 H1 HOH 168 0.573 -5.237 -11.038 +ATOM 547 H2 HOH 168 0.639 -4.364 -12.273 +ATOM 548 O HOH 169 0.605 -4.322 -8.215 +ATOM 549 H1 HOH 169 0.029 -3.563 -8.127 +ATOM 550 H2 HOH 169 0.390 -4.874 -7.463 +ATOM 551 O HOH 170 0.605 -4.322 -5.113 +ATOM 552 H1 HOH 170 -0.080 -4.268 -4.447 +ATOM 553 H2 HOH 170 1.257 -4.914 -4.739 +ATOM 554 O HOH 171 0.605 -4.322 -2.011 +ATOM 555 H1 HOH 171 1.101 -3.560 -1.713 +ATOM 556 H2 HOH 171 -0.104 -3.955 -2.538 +ATOM 557 O HOH 172 0.605 -4.322 1.091 +ATOM 558 H1 HOH 172 0.807 -3.633 0.459 +ATOM 559 H2 HOH 172 0.239 -5.032 0.563 +ATOM 560 O HOH 173 0.605 -4.322 4.193 +ATOM 561 H1 HOH 173 0.814 -4.126 5.106 +ATOM 562 H2 HOH 173 -0.352 -4.337 4.164 +ATOM 563 O HOH 174 0.605 -4.322 7.295 +ATOM 564 H1 HOH 174 0.577 -3.628 7.953 +ATOM 565 H2 HOH 174 0.699 -3.860 6.463 +ATOM 566 O HOH 175 0.605 -4.322 10.397 +ATOM 567 H1 HOH 175 1.388 -4.845 10.570 +ATOM 568 H2 HOH 175 0.075 -4.416 11.189 +ATOM 569 O HOH 176 0.605 -1.220 -17.521 +ATOM 570 H1 HOH 176 0.894 -1.960 -18.055 +ATOM 571 H2 HOH 176 0.544 -1.574 -16.634 +ATOM 572 O HOH 177 0.605 -1.220 -14.419 +ATOM 573 H1 HOH 177 1.328 -1.467 -13.844 +ATOM 574 H2 HOH 177 -0.101 -1.824 -14.190 +ATOM 575 O HOH 178 0.605 -1.220 -11.317 +ATOM 576 H1 HOH 178 -0.119 -1.766 -11.012 +ATOM 577 H2 HOH 178 1.361 -1.520 -10.813 +ATOM 578 O HOH 179 0.605 -1.220 -8.215 +ATOM 579 H1 HOH 179 1.356 -0.631 -8.153 +ATOM 580 H2 HOH 179 -0.148 -0.674 -7.987 +ATOM 581 O HOH 180 0.605 -1.220 -5.113 +ATOM 582 H1 HOH 180 -0.129 -1.197 -4.499 +ATOM 583 H2 HOH 180 1.169 -0.497 -4.840 +ATOM 584 O HOH 181 0.605 -1.220 -2.011 +ATOM 585 H1 HOH 181 0.376 -0.394 -2.436 +ATOM 586 H2 HOH 181 1.498 -1.088 -1.693 +ATOM 587 O HOH 182 0.605 -1.220 1.091 +ATOM 588 H1 HOH 182 -0.043 -0.653 0.672 +ATOM 589 H2 HOH 182 0.103 -1.726 1.730 +ATOM 590 O HOH 183 0.605 -1.220 4.193 +ATOM 591 H1 HOH 183 0.115 -1.297 3.375 +ATOM 592 H2 HOH 183 1.509 -1.068 3.918 +ATOM 593 O HOH 184 0.605 -1.220 7.295 +ATOM 594 H1 HOH 184 0.731 -0.482 6.699 +ATOM 595 H2 HOH 184 0.061 -0.868 8.000 +ATOM 596 O HOH 185 0.605 -1.220 10.397 +ATOM 597 H1 HOH 185 1.210 -1.310 9.661 +ATOM 598 H2 HOH 185 1.079 -1.585 11.144 +ATOM 599 O HOH 186 0.605 -1.220 13.499 +ATOM 600 H1 HOH 186 0.867 -1.921 14.096 +ATOM 601 H2 HOH 186 1.285 -1.210 12.826 +ATOM 602 O HOH 187 0.605 1.882 -17.521 +ATOM 603 H1 HOH 187 0.595 0.948 -17.313 +ATOM 604 H2 HOH 187 -0.022 1.975 -18.238 +ATOM 605 O HOH 188 0.605 1.882 -14.419 +ATOM 606 H1 HOH 188 0.943 1.328 -15.123 +ATOM 607 H2 HOH 188 0.857 2.770 -14.671 +ATOM 608 O HOH 189 0.605 1.882 -11.317 +ATOM 609 H1 HOH 189 -0.027 1.204 -11.076 +ATOM 610 H2 HOH 189 0.335 2.651 -10.815 +ATOM 611 O HOH 190 0.605 1.882 -8.215 +ATOM 612 H1 HOH 190 0.508 2.461 -7.459 +ATOM 613 H2 HOH 190 0.275 1.036 -7.913 +ATOM 614 O HOH 191 0.605 1.882 -5.113 +ATOM 615 H1 HOH 191 0.663 1.015 -4.713 +ATOM 616 H2 HOH 191 1.200 1.842 -5.861 +ATOM 617 O HOH 192 0.605 1.882 -2.011 +ATOM 618 H1 HOH 192 0.594 0.957 -1.766 +ATOM 619 H2 HOH 192 1.344 1.962 -2.613 +ATOM 620 O HOH 193 0.605 1.882 1.091 +ATOM 621 H1 HOH 193 0.009 2.431 0.581 +ATOM 622 H2 HOH 193 0.108 1.654 1.876 +ATOM 623 O HOH 194 0.605 1.882 4.193 +ATOM 624 H1 HOH 194 -0.253 1.637 3.846 +ATOM 625 H2 HOH 194 0.519 1.778 5.141 +ATOM 626 O HOH 195 0.605 1.882 7.295 +ATOM 627 H1 HOH 195 1.351 2.089 7.857 +ATOM 628 H2 HOH 195 0.667 2.507 6.573 +ATOM 629 O HOH 196 0.605 1.882 10.397 +ATOM 630 H1 HOH 196 0.013 2.065 11.127 +ATOM 631 H2 HOH 196 0.128 2.177 9.622 +ATOM 632 O HOH 197 0.605 1.882 13.499 +ATOM 633 H1 HOH 197 1.202 2.194 12.820 +ATOM 634 H2 HOH 197 1.141 1.846 14.291 +ATOM 635 O HOH 198 0.605 4.984 -17.521 +ATOM 636 H1 HOH 198 1.143 5.048 -18.310 +ATOM 637 H2 HOH 198 -0.078 5.644 -17.643 +ATOM 638 O HOH 199 0.605 4.984 -14.419 +ATOM 639 H1 HOH 199 1.552 5.049 -14.540 +ATOM 640 H2 HOH 199 0.498 4.692 -13.514 +ATOM 641 O HOH 200 0.605 4.984 -11.317 +ATOM 642 H1 HOH 200 0.659 4.357 -10.596 +ATOM 643 H2 HOH 200 1.441 4.897 -11.775 +ATOM 644 O HOH 201 0.605 4.984 -8.215 +ATOM 645 H1 HOH 201 0.708 4.299 -7.555 +ATOM 646 H2 HOH 201 1.494 5.152 -8.528 +ATOM 647 O HOH 202 0.605 4.984 -5.113 +ATOM 648 H1 HOH 202 0.025 5.743 -5.051 +ATOM 649 H2 HOH 202 1.405 5.326 -5.510 +ATOM 650 O HOH 203 0.605 4.984 1.091 +ATOM 651 H1 HOH 203 0.821 4.094 1.369 +ATOM 652 H2 HOH 203 0.868 5.536 1.827 +ATOM 653 O HOH 204 0.605 4.984 4.193 +ATOM 654 H1 HOH 204 0.659 4.200 3.646 +ATOM 655 H2 HOH 204 0.863 4.686 5.065 +ATOM 656 O HOH 205 0.605 4.984 7.295 +ATOM 657 H1 HOH 205 1.062 4.429 7.927 +ATOM 658 H2 HOH 205 0.228 5.688 7.823 +ATOM 659 O HOH 206 0.605 4.984 10.397 +ATOM 660 H1 HOH 206 0.127 4.325 9.895 +ATOM 661 H2 HOH 206 0.326 5.819 10.023 +ATOM 662 O HOH 207 0.605 4.984 13.499 +ATOM 663 H1 HOH 207 0.420 4.078 13.254 +ATOM 664 H2 HOH 207 1.519 5.118 13.250 +ATOM 665 O HOH 208 0.605 8.086 -17.521 +ATOM 666 H1 HOH 208 -0.049 7.485 -17.878 +ATOM 667 H2 HOH 208 1.174 8.288 -18.263 +ATOM 668 O HOH 209 0.605 8.086 -14.419 +ATOM 669 H1 HOH 209 -0.005 7.459 -14.806 +ATOM 670 H2 HOH 209 0.934 8.591 -15.163 +ATOM 671 O HOH 210 0.605 8.086 -11.317 +ATOM 672 H1 HOH 210 0.830 8.036 -10.388 +ATOM 673 H2 HOH 210 -0.047 7.397 -11.443 +ATOM 674 O HOH 211 0.605 8.086 -8.215 +ATOM 675 H1 HOH 211 0.839 8.695 -7.515 +ATOM 676 H2 HOH 211 -0.345 7.993 -8.145 +ATOM 677 O HOH 212 0.605 8.086 -5.113 +ATOM 678 H1 HOH 212 1.236 7.729 -4.489 +ATOM 679 H2 HOH 212 -0.213 8.145 -4.619 +ATOM 680 O HOH 213 0.605 8.086 -2.011 +ATOM 681 H1 HOH 213 1.065 7.287 -1.754 +ATOM 682 H2 HOH 213 -0.243 8.027 -1.572 +ATOM 683 O HOH 214 0.605 8.086 1.091 +ATOM 684 H1 HOH 214 0.413 7.149 1.061 +ATOM 685 H2 HOH 214 1.541 8.146 0.901 +ATOM 686 O HOH 215 0.605 8.086 4.193 +ATOM 687 H1 HOH 215 -0.332 7.902 4.264 +ATOM 688 H2 HOH 215 0.849 8.421 5.056 +ATOM 689 O HOH 216 0.605 8.086 7.295 +ATOM 690 H1 HOH 216 -0.038 7.960 6.598 +ATOM 691 H2 HOH 216 1.184 8.774 6.967 +ATOM 692 O HOH 217 0.605 8.086 10.397 +ATOM 693 H1 HOH 217 -0.076 7.508 10.742 +ATOM 694 H2 HOH 217 1.050 8.423 11.175 +ATOM 695 O HOH 218 0.605 8.086 13.499 +ATOM 696 H1 HOH 218 0.085 7.508 14.058 +ATOM 697 H2 HOH 218 0.299 7.901 12.612 +ATOM 698 O HOH 219 0.605 11.188 -17.521 +ATOM 699 H1 HOH 219 1.378 11.306 -18.073 +ATOM 700 H2 HOH 219 0.811 11.661 -16.715 +ATOM 701 O HOH 220 0.605 11.188 -14.419 +ATOM 702 H1 HOH 220 1.336 10.603 -14.224 +ATOM 703 H2 HOH 220 0.631 11.845 -13.724 +ATOM 704 O HOH 221 0.605 11.188 -11.317 +ATOM 705 H1 HOH 221 1.483 11.522 -11.500 +ATOM 706 H2 HOH 221 0.022 11.917 -11.531 +ATOM 707 O HOH 222 0.605 11.188 -8.215 +ATOM 708 H1 HOH 222 1.384 10.926 -7.725 +ATOM 709 H2 HOH 222 0.660 12.143 -8.260 +ATOM 710 O HOH 223 0.605 11.188 -5.113 +ATOM 711 H1 HOH 223 1.342 11.483 -4.579 +ATOM 712 H2 HOH 223 1.011 10.730 -5.849 +ATOM 713 O HOH 224 0.605 11.188 -2.011 +ATOM 714 H1 HOH 224 1.264 11.104 -1.323 +ATOM 715 H2 HOH 224 0.002 10.462 -1.856 +ATOM 716 O HOH 225 0.605 11.188 1.091 +ATOM 717 H1 HOH 225 0.223 10.627 1.766 +ATOM 718 H2 HOH 225 0.090 11.994 1.129 +ATOM 719 O HOH 226 0.605 11.188 4.193 +ATOM 720 H1 HOH 226 0.220 12.038 4.408 +ATOM 721 H2 HOH 226 0.332 11.022 3.291 +ATOM 722 O HOH 227 0.605 11.188 7.295 +ATOM 723 H1 HOH 227 1.217 10.546 7.653 +ATOM 724 H2 HOH 227 0.138 10.717 6.606 +ATOM 725 O HOH 228 0.605 11.188 10.397 +ATOM 726 H1 HOH 228 1.230 11.807 10.020 +ATOM 727 H2 HOH 228 1.111 10.703 11.049 +ATOM 728 O HOH 229 0.605 11.188 13.499 +ATOM 729 H1 HOH 229 0.620 10.377 12.991 +ATOM 730 H2 HOH 229 0.920 10.934 14.366 +ATOM 731 O HOH 230 0.605 14.290 -14.419 +ATOM 732 H1 HOH 230 1.146 14.902 -14.918 +ATOM 733 H2 HOH 230 -0.243 14.302 -14.864 +ATOM 734 O HOH 231 0.605 14.290 -11.317 +ATOM 735 H1 HOH 231 0.621 13.605 -10.649 +ATOM 736 H2 HOH 231 -0.233 14.733 -11.187 +ATOM 737 O HOH 232 0.605 14.290 -8.215 +ATOM 738 H1 HOH 232 1.113 15.057 -7.951 +ATOM 739 H2 HOH 232 -0.071 14.208 -7.543 +ATOM 740 O HOH 233 0.605 14.290 -5.113 +ATOM 741 H1 HOH 233 0.454 13.416 -4.754 +ATOM 742 H2 HOH 233 1.485 14.248 -5.487 +ATOM 743 O HOH 234 0.605 14.290 -2.011 +ATOM 744 H1 HOH 234 1.281 13.639 -1.824 +ATOM 745 H2 HOH 234 0.840 14.641 -2.870 +ATOM 746 O HOH 235 0.605 14.290 1.091 +ATOM 747 H1 HOH 235 0.955 13.635 1.694 +ATOM 748 H2 HOH 235 0.992 14.068 0.244 +ATOM 749 O HOH 236 0.605 14.290 4.193 +ATOM 750 H1 HOH 236 1.158 15.013 4.489 +ATOM 751 H2 HOH 236 0.822 14.186 3.267 +ATOM 752 O HOH 237 0.605 14.290 7.295 +ATOM 753 H1 HOH 237 -0.101 14.393 7.933 +ATOM 754 H2 HOH 237 1.145 15.072 7.408 +ATOM 755 O HOH 238 0.605 14.290 10.397 +ATOM 756 H1 HOH 238 -0.196 14.320 9.873 +ATOM 757 H2 HOH 238 0.600 13.419 10.793 +ATOM 758 O HOH 239 0.605 17.392 -14.419 +ATOM 759 H1 HOH 239 0.618 17.200 -15.357 +ATOM 760 H2 HOH 239 0.825 18.322 -14.362 +ATOM 761 O HOH 240 0.605 17.392 -11.317 +ATOM 762 H1 HOH 240 0.734 17.394 -10.369 +ATOM 763 H2 HOH 240 -0.309 17.652 -11.436 +ATOM 764 O HOH 241 0.605 17.392 -8.215 +ATOM 765 H1 HOH 241 0.788 18.107 -7.606 +ATOM 766 H2 HOH 241 1.448 16.955 -8.333 +ATOM 767 O HOH 242 0.605 17.392 -5.113 +ATOM 768 H1 HOH 242 0.224 18.225 -5.391 +ATOM 769 H2 HOH 242 -0.000 16.729 -5.445 +ATOM 770 O HOH 243 0.605 17.392 -2.011 +ATOM 771 H1 HOH 243 0.641 17.051 -2.904 +ATOM 772 H2 HOH 243 0.088 18.195 -2.081 +ATOM 773 O HOH 244 0.605 17.392 1.091 +ATOM 774 H1 HOH 244 0.054 17.986 1.601 +ATOM 775 H2 HOH 244 1.158 17.970 0.566 +ATOM 776 O HOH 245 0.605 17.392 4.193 +ATOM 777 H1 HOH 245 0.223 16.645 4.654 +ATOM 778 H2 HOH 245 1.118 17.001 3.486 +ATOM 779 O HOH 246 0.605 17.392 7.295 +ATOM 780 H1 HOH 246 1.054 17.266 6.460 +ATOM 781 H2 HOH 246 -0.323 17.289 7.086 +ATOM 782 O HOH 247 0.605 17.392 10.397 +ATOM 783 H1 HOH 247 0.182 17.063 11.190 +ATOM 784 H2 HOH 247 1.539 17.389 10.605 +ATOM 785 O HOH 248 0.605 20.494 -8.215 +ATOM 786 H1 HOH 248 -0.324 20.574 -7.997 +ATOM 787 H2 HOH 248 1.051 20.496 -7.369 +ATOM 788 O HOH 249 0.605 20.494 -5.113 +ATOM 789 H1 HOH 249 -0.238 20.072 -4.947 +ATOM 790 H2 HOH 249 0.628 20.618 -6.062 +ATOM 791 O HOH 250 0.605 20.494 -2.011 +ATOM 792 H1 HOH 250 0.377 21.151 -1.353 +ATOM 793 H2 HOH 250 0.851 21.003 -2.783 +ATOM 794 O HOH 251 0.605 20.494 1.091 +ATOM 795 H1 HOH 251 0.197 20.323 1.940 +ATOM 796 H2 HOH 251 0.269 19.804 0.520 +ATOM 797 O HOH 252 0.605 20.494 4.193 +ATOM 798 H1 HOH 252 0.348 20.581 5.111 +ATOM 799 H2 HOH 252 1.372 21.059 4.104 +ATOM 800 O HOH 253 3.707 -13.628 -5.113 +ATOM 801 H1 HOH 253 4.333 -14.017 -4.502 +ATOM 802 H2 HOH 253 3.701 -14.224 -5.862 +ATOM 803 O HOH 254 3.707 -13.628 -2.011 +ATOM 804 H1 HOH 254 3.425 -14.532 -1.867 +ATOM 805 H2 HOH 254 2.914 -13.171 -2.292 +ATOM 806 O HOH 255 3.707 -13.628 1.091 +ATOM 807 H1 HOH 255 2.983 -14.176 0.788 +ATOM 808 H2 HOH 255 4.493 -14.137 0.891 +ATOM 809 O HOH 256 3.707 -10.526 -11.317 +ATOM 810 H1 HOH 256 4.137 -11.035 -12.004 +ATOM 811 H2 HOH 256 4.067 -10.873 -10.501 +ATOM 812 O HOH 257 3.707 -10.526 -8.215 +ATOM 813 H1 HOH 257 4.643 -10.505 -8.019 +ATOM 814 H2 HOH 257 3.294 -10.104 -7.462 +ATOM 815 O HOH 258 3.707 -10.526 -5.113 +ATOM 816 H1 HOH 258 2.959 -10.240 -4.590 +ATOM 817 H2 HOH 258 4.090 -9.715 -5.447 +ATOM 818 O HOH 259 3.707 -10.526 -2.011 +ATOM 819 H1 HOH 259 2.807 -10.461 -1.692 +ATOM 820 H2 HOH 259 3.620 -10.841 -2.911 +ATOM 821 O HOH 260 3.707 -10.526 1.091 +ATOM 822 H1 HOH 260 3.579 -11.148 0.374 +ATOM 823 H2 HOH 260 4.335 -9.891 0.749 +ATOM 824 O HOH 261 3.707 -10.526 4.193 +ATOM 825 H1 HOH 261 4.097 -9.653 4.165 +ATOM 826 H2 HOH 261 4.273 -11.023 4.783 +ATOM 827 O HOH 262 3.707 -10.526 7.295 +ATOM 828 H1 HOH 262 4.273 -11.199 6.918 +ATOM 829 H2 HOH 262 3.612 -9.875 6.600 +ATOM 830 O HOH 263 3.707 -7.424 -14.419 +ATOM 831 H1 HOH 263 3.514 -6.590 -14.846 +ATOM 832 H2 HOH 263 3.363 -7.325 -13.532 +ATOM 833 O HOH 264 3.707 -7.424 -11.317 +ATOM 834 H1 HOH 264 4.407 -6.772 -11.299 +ATOM 835 H2 HOH 264 3.206 -7.261 -10.518 +ATOM 836 O HOH 265 3.707 -7.424 -8.215 +ATOM 837 H1 HOH 265 3.636 -7.430 -7.261 +ATOM 838 H2 HOH 265 3.373 -6.566 -8.475 +ATOM 839 O HOH 266 3.707 -7.424 -5.113 +ATOM 840 H1 HOH 266 3.513 -6.705 -5.714 +ATOM 841 H2 HOH 266 4.620 -7.287 -4.861 +ATOM 842 O HOH 267 3.707 -7.424 -2.011 +ATOM 843 H1 HOH 267 4.079 -6.984 -2.775 +ATOM 844 H2 HOH 267 2.769 -7.243 -2.063 +ATOM 845 O HOH 268 3.707 -7.424 1.091 +ATOM 846 H1 HOH 268 3.637 -7.954 1.885 +ATOM 847 H2 HOH 268 4.612 -7.542 0.803 +ATOM 848 O HOH 269 3.707 -7.424 4.193 +ATOM 849 H1 HOH 269 3.460 -6.525 4.408 +ATOM 850 H2 HOH 269 3.259 -7.959 4.848 +ATOM 851 O HOH 270 3.707 -7.424 7.295 +ATOM 852 H1 HOH 270 4.438 -7.466 7.911 +ATOM 853 H2 HOH 270 4.040 -7.837 6.499 +ATOM 854 O HOH 271 3.707 -7.424 10.397 +ATOM 855 H1 HOH 271 4.275 -7.245 11.146 +ATOM 856 H2 HOH 271 4.028 -8.254 10.045 +ATOM 857 O HOH 272 3.707 -4.322 -17.521 +ATOM 858 H1 HOH 272 3.673 -5.146 -17.036 +ATOM 859 H2 HOH 272 4.358 -3.797 -17.057 +ATOM 860 O HOH 273 3.707 -4.322 -14.419 +ATOM 861 H1 HOH 273 3.945 -3.694 -15.101 +ATOM 862 H2 HOH 273 3.825 -5.179 -14.830 +ATOM 863 O HOH 274 3.707 -4.322 -11.317 +ATOM 864 H1 HOH 274 4.466 -4.441 -11.887 +ATOM 865 H2 HOH 274 3.872 -4.902 -10.574 +ATOM 866 O HOH 275 3.707 -4.322 -8.215 +ATOM 867 H1 HOH 275 3.147 -5.014 -7.862 +ATOM 868 H2 HOH 275 4.519 -4.769 -8.454 +ATOM 869 O HOH 276 3.707 -4.322 -5.113 +ATOM 870 H1 HOH 276 2.959 -3.726 -5.151 +ATOM 871 H2 HOH 276 3.476 -4.952 -4.430 +ATOM 872 O HOH 277 3.707 -4.322 -2.011 +ATOM 873 H1 HOH 277 4.079 -4.677 -2.818 +ATOM 874 H2 HOH 277 3.221 -3.547 -2.291 +ATOM 875 O HOH 278 3.707 -4.322 1.091 +ATOM 876 H1 HOH 278 4.529 -4.508 0.638 +ATOM 877 H2 HOH 278 3.591 -5.059 1.691 +ATOM 878 O HOH 279 3.707 -4.322 4.193 +ATOM 879 H1 HOH 279 3.895 -3.428 3.910 +ATOM 880 H2 HOH 279 3.233 -4.218 5.018 +ATOM 881 O HOH 280 3.707 -4.322 7.295 +ATOM 882 H1 HOH 280 4.216 -4.772 7.969 +ATOM 883 H2 HOH 280 3.101 -3.765 7.784 +ATOM 884 O HOH 281 3.707 -4.322 10.397 +ATOM 885 H1 HOH 281 3.680 -4.936 9.664 +ATOM 886 H2 HOH 281 2.819 -4.336 10.754 +ATOM 887 O HOH 282 3.707 -4.322 13.499 +ATOM 888 H1 HOH 282 2.888 -4.635 13.883 +ATOM 889 H2 HOH 282 4.167 -3.902 14.225 +ATOM 890 O HOH 283 3.707 -1.220 -17.521 +ATOM 891 H1 HOH 283 3.884 -0.834 -18.379 +ATOM 892 H2 HOH 283 2.979 -1.822 -17.675 +ATOM 893 O HOH 284 3.707 -1.220 -14.419 +ATOM 894 H1 HOH 284 3.493 -0.971 -13.520 +ATOM 895 H2 HOH 284 2.991 -1.798 -14.685 +ATOM 896 O HOH 285 3.707 -1.220 -11.317 +ATOM 897 H1 HOH 285 3.439 -0.360 -11.641 +ATOM 898 H2 HOH 285 4.422 -1.035 -10.708 +ATOM 899 O HOH 286 3.707 -1.220 -8.215 +ATOM 900 H1 HOH 286 4.296 -1.271 -7.462 +ATOM 901 H2 HOH 286 3.842 -0.340 -8.567 +ATOM 902 O HOH 287 3.707 -1.220 -5.113 +ATOM 903 H1 HOH 287 3.223 -1.952 -4.731 +ATOM 904 H2 HOH 287 4.137 -0.801 -4.368 +ATOM 905 O HOH 288 3.707 -1.220 -2.011 +ATOM 906 H1 HOH 288 3.034 -1.883 -1.859 +ATOM 907 H2 HOH 288 4.319 -1.329 -1.284 +ATOM 908 O HOH 289 3.707 -1.220 1.091 +ATOM 909 H1 HOH 289 2.923 -0.812 1.458 +ATOM 910 H2 HOH 289 3.405 -2.065 0.759 +ATOM 911 O HOH 290 3.707 -1.220 4.193 +ATOM 912 H1 HOH 290 3.459 -0.578 4.858 +ATOM 913 H2 HOH 290 3.682 -2.061 4.650 +ATOM 914 O HOH 291 3.707 -1.220 7.295 +ATOM 915 H1 HOH 291 3.139 -1.820 7.779 +ATOM 916 H2 HOH 291 3.112 -0.560 6.940 +ATOM 917 O HOH 292 3.707 -1.220 10.397 +ATOM 918 H1 HOH 292 4.017 -2.125 10.434 +ATOM 919 H2 HOH 292 3.326 -1.133 9.524 +ATOM 920 O HOH 293 3.707 -1.220 13.499 +ATOM 921 H1 HOH 293 3.803 -2.127 13.210 +ATOM 922 H2 HOH 293 4.589 -0.855 13.439 +ATOM 923 O HOH 294 3.707 1.882 -20.623 +ATOM 924 H1 HOH 294 3.207 1.375 -21.263 +ATOM 925 H2 HOH 294 3.597 2.791 -20.900 +ATOM 926 O HOH 295 3.707 1.882 -17.521 +ATOM 927 H1 HOH 295 3.189 2.647 -17.773 +ATOM 928 H2 HOH 295 3.780 1.367 -18.325 +ATOM 929 O HOH 296 3.707 1.882 -14.419 +ATOM 930 H1 HOH 296 3.807 2.220 -13.530 +ATOM 931 H2 HOH 296 2.785 1.632 -14.478 +ATOM 932 O HOH 297 3.707 1.882 -11.317 +ATOM 933 H1 HOH 297 4.558 2.033 -10.907 +ATOM 934 H2 HOH 297 3.915 1.635 -12.218 +ATOM 935 O HOH 298 3.707 1.882 -5.113 +ATOM 936 H1 HOH 298 4.663 1.845 -5.121 +ATOM 937 H2 HOH 298 3.440 1.085 -4.656 +ATOM 938 O HOH 299 3.707 1.882 -2.011 +ATOM 939 H1 HOH 299 4.477 1.851 -2.579 +ATOM 940 H2 HOH 299 2.994 2.154 -2.588 +ATOM 941 O HOH 300 3.707 1.882 1.091 +ATOM 942 H1 HOH 300 3.489 0.952 1.032 +ATOM 943 H2 HOH 300 2.883 2.332 0.903 +ATOM 944 O HOH 301 3.707 1.882 4.193 +ATOM 945 H1 HOH 301 2.996 2.501 4.360 +ATOM 946 H2 HOH 301 4.296 1.988 4.940 +ATOM 947 O HOH 302 3.707 1.882 7.295 +ATOM 948 H1 HOH 302 4.132 1.751 8.143 +ATOM 949 H2 HOH 302 3.875 1.071 6.815 +ATOM 950 O HOH 303 3.707 1.882 10.397 +ATOM 951 H1 HOH 303 3.621 1.016 10.796 +ATOM 952 H2 HOH 303 2.932 2.360 10.692 +ATOM 953 O HOH 304 3.707 1.882 13.499 +ATOM 954 H1 HOH 304 4.212 1.474 12.796 +ATOM 955 H2 HOH 304 2.793 1.737 13.255 +ATOM 956 O HOH 305 3.707 1.882 16.601 +ATOM 957 H1 HOH 305 3.479 1.253 17.286 +ATOM 958 H2 HOH 305 3.093 1.697 15.891 +ATOM 959 O HOH 306 3.707 4.984 -20.623 +ATOM 960 H1 HOH 306 2.995 4.488 -21.028 +ATOM 961 H2 HOH 306 4.393 4.335 -20.467 +ATOM 962 O HOH 307 3.707 4.984 -17.521 +ATOM 963 H1 HOH 307 3.094 5.716 -17.586 +ATOM 964 H2 HOH 307 3.713 4.598 -18.397 +ATOM 965 O HOH 308 3.707 4.984 -14.419 +ATOM 966 H1 HOH 308 2.959 5.572 -14.315 +ATOM 967 H2 HOH 308 3.318 4.139 -14.645 +ATOM 968 O HOH 309 3.707 4.984 -11.317 +ATOM 969 H1 HOH 309 3.412 4.294 -11.911 +ATOM 970 H2 HOH 309 4.555 4.679 -10.996 +ATOM 971 O HOH 310 3.707 4.984 1.091 +ATOM 972 H1 HOH 310 2.982 5.250 0.526 +ATOM 973 H2 HOH 310 3.987 5.793 1.518 +ATOM 974 O HOH 311 3.707 4.984 4.193 +ATOM 975 H1 HOH 311 3.587 5.743 3.623 +ATOM 976 H2 HOH 311 4.594 4.679 4.004 +ATOM 977 O HOH 312 3.707 4.984 7.295 +ATOM 978 H1 HOH 312 2.907 4.460 7.258 +ATOM 979 H2 HOH 312 3.717 5.343 8.182 +ATOM 980 O HOH 313 3.707 4.984 10.397 +ATOM 981 H1 HOH 313 4.531 5.154 9.942 +ATOM 982 H2 HOH 313 3.295 4.282 9.894 +ATOM 983 O HOH 314 3.707 4.984 13.499 +ATOM 984 H1 HOH 314 3.632 5.500 12.697 +ATOM 985 H2 HOH 314 3.871 4.091 13.196 +ATOM 986 O HOH 315 3.707 4.984 16.601 +ATOM 987 H1 HOH 315 4.062 4.109 16.445 +ATOM 988 H2 HOH 315 4.346 5.577 16.206 +ATOM 989 O HOH 316 3.707 8.086 -20.623 +ATOM 990 H1 HOH 316 3.103 8.722 -21.007 +ATOM 991 H2 HOH 316 3.272 7.794 -19.823 +ATOM 992 O HOH 317 3.707 8.086 -17.521 +ATOM 993 H1 HOH 317 3.868 8.776 -16.878 +ATOM 994 H2 HOH 317 4.578 7.837 -17.829 +ATOM 995 O HOH 318 3.707 8.086 -14.419 +ATOM 996 H1 HOH 318 3.311 7.818 -13.590 +ATOM 997 H2 HOH 318 3.467 7.393 -15.035 +ATOM 998 O HOH 319 3.707 8.086 -11.317 +ATOM 999 H1 HOH 319 4.255 8.857 -11.174 +ATOM 1000 H2 HOH 319 2.817 8.388 -11.138 +ATOM 1001 O HOH 320 3.707 8.086 -8.215 +ATOM 1002 H1 HOH 320 3.799 7.262 -7.737 +ATOM 1003 H2 HOH 320 3.381 7.829 -9.077 +ATOM 1004 O HOH 321 3.707 8.086 -5.113 +ATOM 1005 H1 HOH 321 3.313 7.293 -5.477 +ATOM 1006 H2 HOH 321 4.274 7.771 -4.409 +ATOM 1007 O HOH 322 3.707 8.086 1.091 +ATOM 1008 H1 HOH 322 3.030 8.731 1.296 +ATOM 1009 H2 HOH 322 3.763 7.540 1.875 +ATOM 1010 O HOH 323 3.707 8.086 4.193 +ATOM 1011 H1 HOH 323 4.312 8.522 4.793 +ATOM 1012 H2 HOH 323 3.269 8.801 3.732 +ATOM 1013 O HOH 324 3.707 8.086 7.295 +ATOM 1014 H1 HOH 324 3.979 8.662 8.009 +ATOM 1015 H2 HOH 324 4.336 7.365 7.315 +ATOM 1016 O HOH 325 3.707 8.086 10.397 +ATOM 1017 H1 HOH 325 3.517 7.728 11.264 +ATOM 1018 H2 HOH 325 3.818 9.025 10.544 +ATOM 1019 O HOH 326 3.707 8.086 13.499 +ATOM 1020 H1 HOH 326 4.094 7.398 14.040 +ATOM 1021 H2 HOH 326 2.820 7.776 13.316 +ATOM 1022 O HOH 327 3.707 8.086 16.601 +ATOM 1023 H1 HOH 327 3.497 7.416 17.252 +ATOM 1024 H2 HOH 327 4.629 7.938 16.393 +ATOM 1025 O HOH 328 3.707 11.188 -17.521 +ATOM 1026 H1 HOH 328 2.901 11.258 -17.010 +ATOM 1027 H2 HOH 328 4.408 11.259 -16.874 +ATOM 1028 O HOH 329 3.707 11.188 -14.419 +ATOM 1029 H1 HOH 329 3.094 11.866 -14.136 +ATOM 1030 H2 HOH 329 4.570 11.587 -14.314 +ATOM 1031 O HOH 330 3.707 11.188 -11.317 +ATOM 1032 H1 HOH 330 3.852 12.132 -11.375 +ATOM 1033 H2 HOH 330 4.173 10.922 -10.525 +ATOM 1034 O HOH 331 3.707 11.188 -8.215 +ATOM 1035 H1 HOH 331 3.200 10.394 -8.385 +ATOM 1036 H2 HOH 331 4.619 10.901 -8.245 +ATOM 1037 O HOH 332 3.707 11.188 -5.113 +ATOM 1038 H1 HOH 332 3.222 11.997 -5.275 +ATOM 1039 H2 HOH 332 3.403 10.894 -4.255 +ATOM 1040 O HOH 333 3.707 11.188 -2.011 +ATOM 1041 H1 HOH 333 3.988 11.102 -2.922 +ATOM 1042 H2 HOH 333 4.472 11.540 -1.556 +ATOM 1043 O HOH 334 3.707 11.188 1.091 +ATOM 1044 H1 HOH 334 3.198 10.395 0.922 +ATOM 1045 H2 HOH 334 4.335 10.931 1.766 +ATOM 1046 O HOH 335 3.707 11.188 4.193 +ATOM 1047 H1 HOH 335 3.108 10.804 3.553 +ATOM 1048 H2 HOH 335 3.800 12.100 3.918 +ATOM 1049 O HOH 336 3.707 11.188 7.295 +ATOM 1050 H1 HOH 336 3.319 11.710 6.593 +ATOM 1051 H2 HOH 336 3.340 10.312 7.174 +ATOM 1052 O HOH 337 3.707 11.188 10.397 +ATOM 1053 H1 HOH 337 4.404 11.107 9.747 +ATOM 1054 H2 HOH 337 4.069 11.770 11.065 +ATOM 1055 O HOH 338 3.707 11.188 13.499 +ATOM 1056 H1 HOH 338 3.131 10.855 14.187 +ATOM 1057 H2 HOH 338 4.389 10.523 13.414 +ATOM 1058 O HOH 339 3.707 14.290 -17.521 +ATOM 1059 H1 HOH 339 4.006 14.860 -16.813 +ATOM 1060 H2 HOH 339 3.532 13.451 -17.096 +ATOM 1061 O HOH 340 3.707 14.290 -14.419 +ATOM 1062 H1 HOH 340 4.210 15.047 -14.120 +ATOM 1063 H2 HOH 340 4.314 13.804 -14.977 +ATOM 1064 O HOH 341 3.707 14.290 -11.317 +ATOM 1065 H1 HOH 341 3.082 14.798 -10.800 +ATOM 1066 H2 HOH 341 3.656 14.668 -12.195 +ATOM 1067 O HOH 342 3.707 14.290 -8.215 +ATOM 1068 H1 HOH 342 3.229 14.107 -7.406 +ATOM 1069 H2 HOH 342 3.135 13.965 -8.910 +ATOM 1070 O HOH 343 3.707 14.290 -5.113 +ATOM 1071 H1 HOH 343 2.992 14.751 -5.551 +ATOM 1072 H2 HOH 343 3.576 14.475 -4.183 +ATOM 1073 O HOH 344 3.707 14.290 -2.011 +ATOM 1074 H1 HOH 344 3.114 13.660 -1.602 +ATOM 1075 H2 HOH 344 4.572 13.886 -1.943 +ATOM 1076 O HOH 345 3.707 14.290 1.091 +ATOM 1077 H1 HOH 345 3.911 13.360 1.184 +ATOM 1078 H2 HOH 345 3.606 14.605 1.989 +ATOM 1079 O HOH 346 3.707 14.290 4.193 +ATOM 1080 H1 HOH 346 3.982 13.475 4.611 +ATOM 1081 H2 HOH 346 2.935 14.564 4.688 +ATOM 1082 O HOH 347 3.707 14.290 7.295 +ATOM 1083 H1 HOH 347 4.384 13.929 7.867 +ATOM 1084 H2 HOH 347 2.883 14.007 7.690 +ATOM 1085 O HOH 348 3.707 14.290 10.397 +ATOM 1086 H1 HOH 348 3.069 14.056 9.723 +ATOM 1087 H2 HOH 348 4.498 13.807 10.158 +ATOM 1088 O HOH 349 3.707 14.290 13.499 +ATOM 1089 H1 HOH 349 3.910 13.633 12.834 +ATOM 1090 H2 HOH 349 3.037 14.842 13.095 +ATOM 1091 O HOH 350 3.707 17.392 -14.419 +ATOM 1092 H1 HOH 350 4.506 17.148 -14.885 +ATOM 1093 H2 HOH 350 3.009 17.279 -15.064 +ATOM 1094 O HOH 351 3.707 17.392 -11.317 +ATOM 1095 H1 HOH 351 4.347 17.679 -10.666 +ATOM 1096 H2 HOH 351 2.860 17.504 -10.886 +ATOM 1097 O HOH 352 3.707 17.392 -8.215 +ATOM 1098 H1 HOH 352 4.361 17.663 -7.571 +ATOM 1099 H2 HOH 352 3.078 16.873 -7.714 +ATOM 1100 O HOH 353 3.707 17.392 -5.113 +ATOM 1101 H1 HOH 353 3.128 17.400 -5.875 +ATOM 1102 H2 HOH 353 3.455 18.168 -4.613 +ATOM 1103 O HOH 354 3.707 17.392 -2.011 +ATOM 1104 H1 HOH 354 3.793 18.107 -2.641 +ATOM 1105 H2 HOH 354 3.137 17.743 -1.327 +ATOM 1106 O HOH 355 3.707 17.392 1.091 +ATOM 1107 H1 HOH 355 4.149 16.708 1.593 +ATOM 1108 H2 HOH 355 3.134 16.917 0.489 +ATOM 1109 O HOH 356 3.707 17.392 4.193 +ATOM 1110 H1 HOH 356 3.459 17.036 5.046 +ATOM 1111 H2 HOH 356 3.175 18.182 4.100 +ATOM 1112 O HOH 357 3.707 17.392 7.295 +ATOM 1113 H1 HOH 357 3.092 17.609 6.595 +ATOM 1114 H2 HOH 357 3.152 17.196 8.050 +ATOM 1115 O HOH 358 3.707 17.392 10.397 +ATOM 1116 H1 HOH 358 2.938 16.916 10.710 +ATOM 1117 H2 HOH 358 3.983 16.915 9.615 +ATOM 1118 O HOH 359 3.707 20.494 -11.317 +ATOM 1119 H1 HOH 359 4.645 20.659 -11.224 +ATOM 1120 H2 HOH 359 3.589 20.293 -12.245 +ATOM 1121 O HOH 360 3.707 20.494 -8.215 +ATOM 1122 H1 HOH 360 4.031 21.336 -8.536 +ATOM 1123 H2 HOH 360 4.412 20.161 -7.660 +ATOM 1124 O HOH 361 3.707 20.494 -5.113 +ATOM 1125 H1 HOH 361 4.213 20.716 -5.895 +ATOM 1126 H2 HOH 361 3.901 19.571 -4.955 +ATOM 1127 O HOH 362 3.707 20.494 -2.011 +ATOM 1128 H1 HOH 362 3.190 19.965 -2.618 +ATOM 1129 H2 HOH 362 4.241 19.860 -1.534 +ATOM 1130 O HOH 363 3.707 20.494 1.091 +ATOM 1131 H1 HOH 363 3.189 21.041 0.501 +ATOM 1132 H2 HOH 363 4.097 19.831 0.523 +ATOM 1133 O HOH 364 3.707 20.494 4.193 +ATOM 1134 H1 HOH 364 3.247 19.992 3.521 +ATOM 1135 H2 HOH 364 3.281 20.242 5.012 +ATOM 1136 O HOH 365 3.707 20.494 7.295 +ATOM 1137 H1 HOH 365 3.495 20.699 6.385 +ATOM 1138 H2 HOH 365 4.406 19.843 7.238 +ATOM 1139 O HOH 366 3.707 23.596 -5.113 +ATOM 1140 H1 HOH 366 3.028 23.699 -5.780 +ATOM 1141 H2 HOH 366 4.521 23.826 -5.562 +ATOM 1142 O HOH 367 3.707 23.596 -2.011 +ATOM 1143 H1 HOH 367 4.243 23.016 -2.551 +ATOM 1144 H2 HOH 367 3.491 24.329 -2.588 +ATOM 1145 O HOH 368 3.707 23.596 1.091 +ATOM 1146 H1 HOH 368 4.100 23.899 1.909 +ATOM 1147 H2 HOH 368 4.306 22.922 0.773 +ATOM 1148 O HOH 369 6.809 -13.628 -8.215 +ATOM 1149 H1 HOH 369 6.200 -13.201 -8.817 +ATOM 1150 H2 HOH 369 6.375 -13.583 -7.363 +ATOM 1151 O HOH 370 6.809 -13.628 -5.113 +ATOM 1152 H1 HOH 370 7.114 -14.301 -5.722 +ATOM 1153 H2 HOH 370 7.008 -12.801 -5.551 +ATOM 1154 O HOH 371 6.809 -13.628 -2.011 +ATOM 1155 H1 HOH 371 7.488 -12.998 -2.251 +ATOM 1156 H2 HOH 371 5.987 -13.187 -2.222 +ATOM 1157 O HOH 372 6.809 -13.628 1.091 +ATOM 1158 H1 HOH 372 6.130 -13.024 1.390 +ATOM 1159 H2 HOH 372 7.572 -13.073 0.934 +ATOM 1160 O HOH 373 6.809 -13.628 4.193 +ATOM 1161 H1 HOH 373 7.731 -13.882 4.156 +ATOM 1162 H2 HOH 373 6.718 -12.954 3.520 +ATOM 1163 O HOH 374 6.809 -10.526 -11.317 +ATOM 1164 H1 HOH 374 6.254 -9.931 -11.822 +ATOM 1165 H2 HOH 374 6.242 -11.272 -11.119 +ATOM 1166 O HOH 375 6.809 -10.526 -8.215 +ATOM 1167 H1 HOH 375 7.576 -9.966 -8.331 +ATOM 1168 H2 HOH 375 7.136 -11.414 -8.359 +ATOM 1169 O HOH 376 6.809 -10.526 -5.113 +ATOM 1170 H1 HOH 376 7.001 -10.950 -4.276 +ATOM 1171 H2 HOH 376 6.239 -9.792 -4.885 +ATOM 1172 O HOH 377 6.809 -10.526 -2.011 +ATOM 1173 H1 HOH 377 6.222 -9.771 -2.032 +ATOM 1174 H2 HOH 377 7.287 -10.436 -1.187 +ATOM 1175 O HOH 378 6.809 -10.526 1.091 +ATOM 1176 H1 HOH 378 6.270 -10.765 1.845 +ATOM 1177 H2 HOH 378 6.676 -11.239 0.466 +ATOM 1178 O HOH 379 6.809 -10.526 4.193 +ATOM 1179 H1 HOH 379 6.478 -11.227 3.632 +ATOM 1180 H2 HOH 379 6.102 -10.365 4.817 +ATOM 1181 O HOH 380 6.809 -10.526 7.295 +ATOM 1182 H1 HOH 380 6.869 -11.409 6.929 +ATOM 1183 H2 HOH 380 7.417 -10.007 6.770 +ATOM 1184 O HOH 381 6.809 -7.424 -14.419 +ATOM 1185 H1 HOH 381 7.521 -7.836 -14.908 +ATOM 1186 H2 HOH 381 6.020 -7.643 -14.914 +ATOM 1187 O HOH 382 6.809 -7.424 -11.317 +ATOM 1188 H1 HOH 382 6.199 -7.158 -10.630 +ATOM 1189 H2 HOH 382 7.180 -6.603 -11.640 +ATOM 1190 O HOH 383 6.809 -7.424 -8.215 +ATOM 1191 H1 HOH 383 7.090 -6.572 -8.547 +ATOM 1192 H2 HOH 383 6.818 -7.995 -8.983 +ATOM 1193 O HOH 384 6.809 -7.424 -5.113 +ATOM 1194 H1 HOH 384 6.773 -6.934 -4.292 +ATOM 1195 H2 HOH 384 7.293 -8.220 -4.895 +ATOM 1196 O HOH 385 6.809 -7.424 -2.011 +ATOM 1197 H1 HOH 385 7.148 -7.670 -1.150 +ATOM 1198 H2 HOH 385 5.949 -7.842 -2.059 +ATOM 1199 O HOH 386 6.809 -7.424 1.091 +ATOM 1200 H1 HOH 386 6.699 -6.480 1.203 +ATOM 1201 H2 HOH 386 7.472 -7.667 1.737 +ATOM 1202 O HOH 387 6.809 -7.424 4.193 +ATOM 1203 H1 HOH 387 6.455 -6.912 4.920 +ATOM 1204 H2 HOH 387 6.045 -7.646 3.662 +ATOM 1205 O HOH 388 6.809 -7.424 7.295 +ATOM 1206 H1 HOH 388 7.631 -6.989 7.070 +ATOM 1207 H2 HOH 388 6.475 -6.933 8.046 +ATOM 1208 O HOH 389 6.809 -7.424 10.397 +ATOM 1209 H1 HOH 389 6.790 -6.707 9.764 +ATOM 1210 H2 HOH 389 7.689 -7.391 10.771 +ATOM 1211 O HOH 390 6.809 -4.322 -17.521 +ATOM 1212 H1 HOH 390 7.599 -4.079 -18.004 +ATOM 1213 H2 HOH 390 6.093 -4.164 -18.137 +ATOM 1214 O HOH 391 6.809 -4.322 -14.419 +ATOM 1215 H1 HOH 391 6.580 -4.695 -13.568 +ATOM 1216 H2 HOH 391 6.102 -4.601 -15.001 +ATOM 1217 O HOH 392 6.809 -4.322 -11.317 +ATOM 1218 H1 HOH 392 6.213 -4.816 -10.754 +ATOM 1219 H2 HOH 392 7.614 -4.246 -10.806 +ATOM 1220 O HOH 393 6.809 -4.322 -8.215 +ATOM 1221 H1 HOH 393 6.397 -4.201 -9.070 +ATOM 1222 H2 HOH 393 6.773 -5.266 -8.063 +ATOM 1223 O HOH 394 6.809 -4.322 -5.113 +ATOM 1224 H1 HOH 394 7.604 -4.167 -5.623 +ATOM 1225 H2 HOH 394 6.212 -3.623 -5.380 +ATOM 1226 O HOH 395 6.809 -4.322 -2.011 +ATOM 1227 H1 HOH 395 6.553 -5.130 -2.456 +ATOM 1228 H2 HOH 395 6.948 -4.584 -1.101 +ATOM 1229 O HOH 396 6.809 -4.322 1.091 +ATOM 1230 H1 HOH 396 7.340 -4.599 0.345 +ATOM 1231 H2 HOH 396 7.142 -4.836 1.827 +ATOM 1232 O HOH 397 6.809 -4.322 4.193 +ATOM 1233 H1 HOH 397 7.371 -3.976 4.886 +ATOM 1234 H2 HOH 397 6.310 -3.565 3.888 +ATOM 1235 O HOH 398 6.809 -4.322 7.295 +ATOM 1236 H1 HOH 398 7.129 -5.129 6.891 +ATOM 1237 H2 HOH 398 6.750 -4.528 8.228 +ATOM 1238 O HOH 399 6.809 -4.322 10.397 +ATOM 1239 H1 HOH 399 7.693 -4.602 10.632 +ATOM 1240 H2 HOH 399 6.924 -3.806 9.599 +ATOM 1241 O HOH 400 6.809 -4.322 13.499 +ATOM 1242 H1 HOH 400 6.603 -3.416 13.728 +ATOM 1243 H2 HOH 400 5.973 -4.783 13.567 +ATOM 1244 O HOH 401 6.809 -1.220 -20.623 +ATOM 1245 H1 HOH 401 7.627 -0.908 -20.238 +ATOM 1246 H2 HOH 401 6.876 -0.988 -21.549 +ATOM 1247 O HOH 402 6.809 -1.220 -17.521 +ATOM 1248 H1 HOH 402 6.413 -1.518 -16.703 +ATOM 1249 H2 HOH 402 6.154 -0.639 -17.908 +ATOM 1250 O HOH 403 6.809 -1.220 -14.419 +ATOM 1251 H1 HOH 403 7.574 -0.850 -13.979 +ATOM 1252 H2 HOH 403 6.194 -0.490 -14.488 +ATOM 1253 O HOH 404 6.809 -1.220 -11.317 +ATOM 1254 H1 HOH 404 7.523 -0.734 -11.728 +ATOM 1255 H2 HOH 404 7.234 -1.980 -10.920 +ATOM 1256 O HOH 405 6.809 -1.220 -8.215 +ATOM 1257 H1 HOH 405 6.427 -1.860 -7.615 +ATOM 1258 H2 HOH 405 7.709 -1.519 -8.341 +ATOM 1259 O HOH 406 6.809 -1.220 -5.113 +ATOM 1260 H1 HOH 406 6.680 -1.467 -4.198 +ATOM 1261 H2 HOH 406 6.660 -2.029 -5.603 +ATOM 1262 O HOH 407 6.809 -1.220 -2.011 +ATOM 1263 H1 HOH 407 7.717 -1.347 -2.285 +ATOM 1264 H2 HOH 407 6.445 -0.619 -2.660 +ATOM 1265 O HOH 408 6.809 -1.220 1.091 +ATOM 1266 H1 HOH 408 6.310 -1.286 1.905 +ATOM 1267 H2 HOH 408 7.292 -0.398 1.171 +ATOM 1268 O HOH 409 6.809 -1.220 4.193 +ATOM 1269 H1 HOH 409 7.137 -1.714 3.442 +ATOM 1270 H2 HOH 409 6.372 -0.461 3.808 +ATOM 1271 O HOH 410 6.809 -1.220 7.295 +ATOM 1272 H1 HOH 410 6.114 -1.865 7.165 +ATOM 1273 H2 HOH 410 6.611 -0.822 8.143 +ATOM 1274 O HOH 411 6.809 -1.220 10.397 +ATOM 1275 H1 HOH 411 7.237 -1.779 9.749 +ATOM 1276 H2 HOH 411 6.656 -0.394 9.938 +ATOM 1277 O HOH 412 6.809 -1.220 13.499 +ATOM 1278 H1 HOH 412 7.246 -1.962 13.082 +ATOM 1279 H2 HOH 412 7.495 -0.797 14.015 +ATOM 1280 O HOH 413 6.809 -1.220 16.601 +ATOM 1281 H1 HOH 413 6.251 -1.626 15.938 +ATOM 1282 H2 HOH 413 7.543 -1.826 16.702 +ATOM 1283 O HOH 414 6.809 1.882 -20.623 +ATOM 1284 H1 HOH 414 5.931 2.193 -20.403 +ATOM 1285 H2 HOH 414 6.686 1.358 -21.415 +ATOM 1286 O HOH 415 6.809 1.882 -17.521 +ATOM 1287 H1 HOH 415 7.730 2.098 -17.377 +ATOM 1288 H2 HOH 415 6.502 1.562 -16.673 +ATOM 1289 O HOH 416 6.809 1.882 -14.419 +ATOM 1290 H1 HOH 416 7.495 2.376 -14.867 +ATOM 1291 H2 HOH 416 6.123 1.772 -15.078 +ATOM 1292 O HOH 417 6.809 1.882 -11.317 +ATOM 1293 H1 HOH 417 7.320 2.685 -11.412 +ATOM 1294 H2 HOH 417 7.463 1.193 -11.201 +ATOM 1295 O HOH 418 6.809 1.882 -5.113 +ATOM 1296 H1 HOH 418 6.998 0.962 -4.928 +ATOM 1297 H2 HOH 418 7.566 2.356 -4.770 +ATOM 1298 O HOH 419 6.809 1.882 -2.011 +ATOM 1299 H1 HOH 419 6.811 0.927 -2.068 +ATOM 1300 H2 HOH 419 7.266 2.171 -2.800 +ATOM 1301 O HOH 420 6.809 1.882 1.091 +ATOM 1302 H1 HOH 420 6.152 2.317 0.548 +ATOM 1303 H2 HOH 420 6.392 1.065 1.363 +ATOM 1304 O HOH 421 6.809 1.882 4.193 +ATOM 1305 H1 HOH 421 7.293 1.260 3.649 +ATOM 1306 H2 HOH 421 7.333 1.962 4.990 +ATOM 1307 O HOH 422 6.809 1.882 7.295 +ATOM 1308 H1 HOH 422 6.271 1.732 8.073 +ATOM 1309 H2 HOH 422 6.221 2.315 6.677 +ATOM 1310 O HOH 423 6.809 1.882 10.397 +ATOM 1311 H1 HOH 423 7.098 1.277 9.715 +ATOM 1312 H2 HOH 423 7.492 1.834 11.066 +ATOM 1313 O HOH 424 6.809 1.882 13.499 +ATOM 1314 H1 HOH 424 6.633 1.364 14.285 +ATOM 1315 H2 HOH 424 6.588 1.299 12.773 +ATOM 1316 O HOH 425 6.809 1.882 16.601 +ATOM 1317 H1 HOH 425 7.668 1.839 16.182 +ATOM 1318 H2 HOH 425 6.203 1.557 15.936 +ATOM 1319 O HOH 426 6.809 4.984 -20.623 +ATOM 1320 H1 HOH 426 6.605 5.873 -20.912 +ATOM 1321 H2 HOH 426 7.153 5.092 -19.737 +ATOM 1322 O HOH 427 6.809 4.984 -17.521 +ATOM 1323 H1 HOH 427 7.429 4.649 -16.875 +ATOM 1324 H2 HOH 427 5.968 4.606 -17.265 +ATOM 1325 O HOH 428 6.809 4.984 -14.419 +ATOM 1326 H1 HOH 428 7.127 5.826 -14.743 +ATOM 1327 H2 HOH 428 5.964 4.865 -14.852 +ATOM 1328 O HOH 429 6.809 4.984 -11.317 +ATOM 1329 H1 HOH 429 7.499 5.105 -10.665 +ATOM 1330 H2 HOH 429 6.118 4.514 -10.851 +ATOM 1331 O HOH 430 6.809 4.984 1.091 +ATOM 1332 H1 HOH 430 6.923 5.912 1.297 +ATOM 1333 H2 HOH 430 7.218 4.876 0.233 +ATOM 1334 O HOH 431 6.809 4.984 4.193 +ATOM 1335 H1 HOH 431 6.533 4.323 3.559 +ATOM 1336 H2 HOH 431 6.832 4.519 5.029 +ATOM 1337 O HOH 432 6.809 4.984 7.295 +ATOM 1338 H1 HOH 432 7.432 5.024 6.570 +ATOM 1339 H2 HOH 432 5.958 4.866 6.873 +ATOM 1340 O HOH 433 6.809 4.984 10.397 +ATOM 1341 H1 HOH 433 6.981 5.484 11.195 +ATOM 1342 H2 HOH 433 7.466 5.293 9.774 +ATOM 1343 O HOH 434 6.809 4.984 13.499 +ATOM 1344 H1 HOH 434 5.881 4.813 13.341 +ATOM 1345 H2 HOH 434 6.836 5.363 14.378 +ATOM 1346 O HOH 435 6.809 4.984 16.601 +ATOM 1347 H1 HOH 435 7.622 5.099 16.110 +ATOM 1348 H2 HOH 435 6.876 4.105 16.974 +ATOM 1349 O HOH 436 6.809 8.086 -20.623 +ATOM 1350 H1 HOH 436 6.378 8.661 -21.255 +ATOM 1351 H2 HOH 436 7.735 8.120 -20.862 +ATOM 1352 O HOH 437 6.809 8.086 -17.521 +ATOM 1353 H1 HOH 437 6.218 7.397 -17.823 +ATOM 1354 H2 HOH 437 6.246 8.691 -17.039 +ATOM 1355 O HOH 438 6.809 8.086 -14.419 +ATOM 1356 H1 HOH 438 6.284 7.800 -13.672 +ATOM 1357 H2 HOH 438 6.199 8.582 -14.965 +ATOM 1358 O HOH 439 6.809 8.086 -11.317 +ATOM 1359 H1 HOH 439 6.617 8.684 -12.040 +ATOM 1360 H2 HOH 439 6.387 8.485 -10.557 +ATOM 1361 O HOH 440 6.809 8.086 -8.215 +ATOM 1362 H1 HOH 440 7.263 8.914 -8.058 +ATOM 1363 H2 HOH 440 6.706 8.045 -9.166 +ATOM 1364 O HOH 441 6.809 8.086 -5.113 +ATOM 1365 H1 HOH 441 6.228 7.802 -4.407 +ATOM 1366 H2 HOH 441 7.331 8.788 -4.726 +ATOM 1367 O HOH 442 6.809 8.086 1.091 +ATOM 1368 H1 HOH 442 7.145 8.852 1.555 +ATOM 1369 H2 HOH 442 6.081 8.423 0.569 +ATOM 1370 O HOH 443 6.809 8.086 4.193 +ATOM 1371 H1 HOH 443 6.006 8.094 4.714 +ATOM 1372 H2 HOH 443 7.273 8.881 4.454 +ATOM 1373 O HOH 444 6.809 8.086 7.295 +ATOM 1374 H1 HOH 444 7.108 8.905 6.901 +ATOM 1375 H2 HOH 444 6.199 8.359 7.981 +ATOM 1376 O HOH 445 6.809 8.086 10.397 +ATOM 1377 H1 HOH 445 7.447 7.595 10.915 +ATOM 1378 H2 HOH 445 6.196 7.423 10.080 +ATOM 1379 O HOH 446 6.809 8.086 13.499 +ATOM 1380 H1 HOH 446 6.399 8.691 12.881 +ATOM 1381 H2 HOH 446 6.221 7.332 13.522 +ATOM 1382 O HOH 447 6.809 8.086 16.601 +ATOM 1383 H1 HOH 447 6.064 8.196 16.011 +ATOM 1384 H2 HOH 447 6.815 7.152 16.810 +ATOM 1385 O HOH 448 6.809 11.188 -20.623 +ATOM 1386 H1 HOH 448 6.940 11.939 -21.202 +ATOM 1387 H2 HOH 448 6.599 10.465 -21.214 +ATOM 1388 O HOH 449 6.809 11.188 -17.521 +ATOM 1389 H1 HOH 449 6.159 10.485 -17.509 +ATOM 1390 H2 HOH 449 7.314 11.062 -16.719 +ATOM 1391 O HOH 450 6.809 11.188 -14.419 +ATOM 1392 H1 HOH 450 6.342 11.879 -14.889 +ATOM 1393 H2 HOH 450 7.560 10.985 -14.976 +ATOM 1394 O HOH 451 6.809 11.188 -11.317 +ATOM 1395 H1 HOH 451 6.772 11.565 -10.438 +ATOM 1396 H2 HOH 451 7.352 11.798 -11.817 +ATOM 1397 O HOH 452 6.809 11.188 -8.215 +ATOM 1398 H1 HOH 452 6.928 10.762 -7.366 +ATOM 1399 H2 HOH 452 6.073 10.725 -8.615 +ATOM 1400 O HOH 453 6.809 11.188 -5.113 +ATOM 1401 H1 HOH 453 7.430 11.402 -4.417 +ATOM 1402 H2 HOH 453 5.971 11.526 -4.799 +ATOM 1403 O HOH 454 6.809 11.188 -2.011 +ATOM 1404 H1 HOH 454 7.364 11.937 -1.795 +ATOM 1405 H2 HOH 454 7.077 10.505 -1.396 +ATOM 1406 O HOH 455 6.809 11.188 1.091 +ATOM 1407 H1 HOH 455 7.356 10.694 0.481 +ATOM 1408 H2 HOH 455 6.648 12.021 0.648 +ATOM 1409 O HOH 456 6.809 11.188 4.193 +ATOM 1410 H1 HOH 456 6.447 11.133 3.309 +ATOM 1411 H2 HOH 456 7.601 10.652 4.162 +ATOM 1412 O HOH 457 6.809 11.188 7.295 +ATOM 1413 H1 HOH 457 7.121 10.531 6.673 +ATOM 1414 H2 HOH 457 6.023 10.800 7.680 +ATOM 1415 O HOH 458 6.809 11.188 10.397 +ATOM 1416 H1 HOH 458 6.196 10.466 10.533 +ATOM 1417 H2 HOH 458 7.128 11.400 11.274 +ATOM 1418 O HOH 459 6.809 11.188 13.499 +ATOM 1419 H1 HOH 459 7.474 11.868 13.606 +ATOM 1420 H2 HOH 459 7.053 10.738 12.691 +ATOM 1421 O HOH 460 6.809 11.188 16.601 +ATOM 1422 H1 HOH 460 6.685 10.247 16.724 +ATOM 1423 H2 HOH 460 6.266 11.405 15.844 +ATOM 1424 O HOH 461 6.809 14.290 -17.521 +ATOM 1425 H1 HOH 461 6.463 14.100 -18.393 +ATOM 1426 H2 HOH 461 7.432 13.584 -17.351 +ATOM 1427 O HOH 462 6.809 14.290 -14.419 +ATOM 1428 H1 HOH 462 6.144 14.741 -13.900 +ATOM 1429 H2 HOH 462 6.315 13.852 -15.112 +ATOM 1430 O HOH 463 6.809 14.290 -11.317 +ATOM 1431 H1 HOH 463 6.084 13.758 -11.645 +ATOM 1432 H2 HOH 463 6.471 14.686 -10.514 +ATOM 1433 O HOH 464 6.809 14.290 -8.215 +ATOM 1434 H1 HOH 464 6.250 13.745 -7.662 +ATOM 1435 H2 HOH 464 7.384 13.669 -8.662 +ATOM 1436 O HOH 465 6.809 14.290 -5.113 +ATOM 1437 H1 HOH 465 6.094 13.874 -4.633 +ATOM 1438 H2 HOH 465 6.482 14.370 -6.009 +ATOM 1439 O HOH 466 6.809 14.290 -2.011 +ATOM 1440 H1 HOH 466 7.558 14.469 -2.579 +ATOM 1441 H2 HOH 466 6.304 15.103 -2.018 +ATOM 1442 O HOH 467 6.809 14.290 1.091 +ATOM 1443 H1 HOH 467 7.485 13.993 0.483 +ATOM 1444 H2 HOH 467 6.970 13.790 1.891 +ATOM 1445 O HOH 468 6.809 14.290 4.193 +ATOM 1446 H1 HOH 468 6.009 14.337 3.670 +ATOM 1447 H2 HOH 468 7.208 13.455 3.949 +ATOM 1448 O HOH 469 6.809 14.290 7.295 +ATOM 1449 H1 HOH 469 7.322 13.540 6.996 +ATOM 1450 H2 HOH 469 6.247 13.937 7.984 +ATOM 1451 O HOH 470 6.809 14.290 10.397 +ATOM 1452 H1 HOH 470 6.417 14.519 11.240 +ATOM 1453 H2 HOH 470 7.267 15.085 10.123 +ATOM 1454 O HOH 471 6.809 14.290 13.499 +ATOM 1455 H1 HOH 471 7.541 14.734 13.927 +ATOM 1456 H2 HOH 471 7.221 13.638 12.933 +ATOM 1457 O HOH 472 6.809 17.392 -14.419 +ATOM 1458 H1 HOH 472 7.008 17.656 -15.317 +ATOM 1459 H2 HOH 472 6.126 18.000 -14.136 +ATOM 1460 O HOH 473 6.809 17.392 -11.317 +ATOM 1461 H1 HOH 473 7.427 18.021 -11.689 +ATOM 1462 H2 HOH 473 6.227 17.921 -10.772 +ATOM 1463 O HOH 474 6.809 17.392 -8.215 +ATOM 1464 H1 HOH 474 6.586 16.839 -7.467 +ATOM 1465 H2 HOH 474 6.296 17.034 -8.939 +ATOM 1466 O HOH 475 6.809 17.392 -5.113 +ATOM 1467 H1 HOH 475 7.402 17.182 -4.392 +ATOM 1468 H2 HOH 475 6.750 18.347 -5.105 +ATOM 1469 O HOH 476 6.809 17.392 -2.011 +ATOM 1470 H1 HOH 476 5.873 17.571 -2.095 +ATOM 1471 H2 HOH 476 7.099 17.959 -1.297 +ATOM 1472 O HOH 477 6.809 17.392 1.091 +ATOM 1473 H1 HOH 477 7.158 18.198 0.710 +ATOM 1474 H2 HOH 477 5.981 17.249 0.634 +ATOM 1475 O HOH 478 6.809 17.392 4.193 +ATOM 1476 H1 HOH 478 6.208 16.833 3.702 +ATOM 1477 H2 HOH 478 7.680 17.098 3.930 +ATOM 1478 O HOH 479 6.809 17.392 7.295 +ATOM 1479 H1 HOH 479 6.140 17.160 7.938 +ATOM 1480 H2 HOH 479 6.786 18.348 7.260 +ATOM 1481 O HOH 480 6.809 17.392 10.397 +ATOM 1482 H1 HOH 480 7.145 17.365 11.293 +ATOM 1483 H2 HOH 480 7.424 17.955 9.927 +ATOM 1484 O HOH 481 6.809 20.494 -11.317 +ATOM 1485 H1 HOH 481 7.383 20.233 -10.598 +ATOM 1486 H2 HOH 481 7.401 20.644 -12.054 +ATOM 1487 O HOH 482 6.809 20.494 -8.215 +ATOM 1488 H1 HOH 482 6.612 20.629 -7.288 +ATOM 1489 H2 HOH 482 7.513 21.115 -8.404 +ATOM 1490 O HOH 483 6.809 20.494 -5.113 +ATOM 1491 H1 HOH 483 6.807 19.579 -4.835 +ATOM 1492 H2 HOH 483 7.736 20.722 -5.180 +ATOM 1493 O HOH 484 6.809 20.494 -2.011 +ATOM 1494 H1 HOH 484 7.305 20.011 -1.351 +ATOM 1495 H2 HOH 484 7.323 20.402 -2.813 +ATOM 1496 O HOH 485 6.809 20.494 1.091 +ATOM 1497 H1 HOH 485 6.182 20.486 1.814 +ATOM 1498 H2 HOH 485 7.128 21.396 1.061 +ATOM 1499 O HOH 486 6.809 20.494 4.193 +ATOM 1500 H1 HOH 486 7.241 20.550 5.045 +ATOM 1501 H2 HOH 486 7.018 21.323 3.763 +ATOM 1502 O HOH 487 6.809 20.494 7.295 +ATOM 1503 H1 HOH 487 7.492 20.384 6.634 +ATOM 1504 H2 HOH 487 6.757 21.440 7.432 +ATOM 1505 O HOH 488 6.809 23.596 -8.215 +ATOM 1506 H1 HOH 488 6.202 22.955 -7.846 +ATOM 1507 H2 HOH 488 7.677 23.267 -7.985 +ATOM 1508 O HOH 489 6.809 23.596 -5.113 +ATOM 1509 H1 HOH 489 6.580 23.945 -4.252 +ATOM 1510 H2 HOH 489 7.765 23.635 -5.141 +ATOM 1511 O HOH 490 6.809 23.596 -2.011 +ATOM 1512 H1 HOH 490 6.352 24.326 -1.593 +ATOM 1513 H2 HOH 490 6.981 22.982 -1.298 +ATOM 1514 O HOH 491 6.809 23.596 1.091 +ATOM 1515 H1 HOH 491 6.734 24.427 1.560 +ATOM 1516 H2 HOH 491 6.030 23.104 1.350 +ATOM 1517 O HOH 492 6.809 23.596 4.193 +ATOM 1518 H1 HOH 492 6.955 23.345 3.281 +ATOM 1519 H2 HOH 492 6.093 24.231 4.156 +ATOM 1520 O HOH 493 9.911 -13.628 -8.215 +ATOM 1521 H1 HOH 493 9.124 -13.342 -8.679 +ATOM 1522 H2 HOH 493 10.196 -14.411 -8.687 +ATOM 1523 O HOH 494 9.911 -13.628 -5.113 +ATOM 1524 H1 HOH 494 9.527 -13.203 -5.879 +ATOM 1525 H2 HOH 494 9.343 -13.372 -4.387 +ATOM 1526 O HOH 495 9.911 -13.628 -2.011 +ATOM 1527 H1 HOH 495 9.912 -14.552 -1.760 +ATOM 1528 H2 HOH 495 9.021 -13.330 -1.823 +ATOM 1529 O HOH 496 9.911 -13.628 1.091 +ATOM 1530 H1 HOH 496 9.141 -13.474 0.544 +ATOM 1531 H2 HOH 496 9.798 -14.521 1.417 +ATOM 1532 O HOH 497 9.911 -13.628 4.193 +ATOM 1533 H1 HOH 497 9.780 -14.576 4.165 +ATOM 1534 H2 HOH 497 10.705 -13.481 3.680 +ATOM 1535 O HOH 498 9.911 -10.526 -14.419 +ATOM 1536 H1 HOH 498 10.566 -10.620 -13.727 +ATOM 1537 H2 HOH 498 9.115 -10.906 -14.049 +ATOM 1538 O HOH 499 9.911 -10.526 -11.317 +ATOM 1539 H1 HOH 499 10.459 -11.105 -10.787 +ATOM 1540 H2 HOH 499 9.027 -10.650 -10.972 +ATOM 1541 O HOH 500 9.911 -10.526 -8.215 +ATOM 1542 H1 HOH 500 9.872 -9.634 -8.559 +ATOM 1543 H2 HOH 500 10.262 -11.047 -8.937 +ATOM 1544 O HOH 501 9.911 -10.526 -5.113 +ATOM 1545 H1 HOH 501 9.702 -9.693 -4.691 +ATOM 1546 H2 HOH 501 10.336 -10.280 -5.934 +ATOM 1547 O HOH 502 9.911 -10.526 -2.011 +ATOM 1548 H1 HOH 502 10.676 -10.164 -1.565 +ATOM 1549 H2 HOH 502 10.264 -11.220 -2.568 +ATOM 1550 O HOH 503 9.911 -10.526 1.091 +ATOM 1551 H1 HOH 503 9.126 -10.902 1.489 +ATOM 1552 H2 HOH 503 10.121 -11.119 0.369 +ATOM 1553 O HOH 504 9.911 -10.526 4.193 +ATOM 1554 H1 HOH 504 9.280 -10.878 3.565 +ATOM 1555 H2 HOH 504 10.560 -10.075 3.654 +ATOM 1556 O HOH 505 9.911 -10.526 7.295 +ATOM 1557 H1 HOH 505 9.920 -11.440 7.581 +ATOM 1558 H2 HOH 505 9.036 -10.213 7.523 +ATOM 1559 O HOH 506 9.911 -10.526 10.397 +ATOM 1560 H1 HOH 506 9.158 -10.440 10.981 +ATOM 1561 H2 HOH 506 9.886 -9.738 9.855 +ATOM 1562 O HOH 507 9.911 -7.424 -17.521 +ATOM 1563 H1 HOH 507 10.681 -7.395 -18.089 +ATOM 1564 H2 HOH 507 10.006 -8.240 -17.030 +ATOM 1565 O HOH 508 9.911 -7.424 -14.419 +ATOM 1566 H1 HOH 508 9.068 -7.873 -14.471 +ATOM 1567 H2 HOH 508 10.264 -7.674 -13.566 +ATOM 1568 O HOH 509 9.911 -7.424 -11.317 +ATOM 1569 H1 HOH 509 9.670 -7.006 -12.144 +ATOM 1570 H2 HOH 509 10.491 -8.142 -11.571 +ATOM 1571 O HOH 510 9.911 -7.424 -8.215 +ATOM 1572 H1 HOH 510 10.204 -8.291 -7.935 +ATOM 1573 H2 HOH 510 9.484 -7.576 -9.058 +ATOM 1574 O HOH 511 9.911 -7.424 -5.113 +ATOM 1575 H1 HOH 511 10.706 -7.165 -4.647 +ATOM 1576 H2 HOH 511 10.141 -7.352 -6.039 +ATOM 1577 O HOH 512 9.911 -7.424 -2.011 +ATOM 1578 H1 HOH 512 10.494 -7.280 -2.756 +ATOM 1579 H2 HOH 512 10.289 -6.900 -1.305 +ATOM 1580 O HOH 513 9.911 -7.424 1.091 +ATOM 1581 H1 HOH 513 10.187 -8.315 0.874 +ATOM 1582 H2 HOH 513 10.039 -6.930 0.282 +ATOM 1583 O HOH 514 9.911 -7.424 4.193 +ATOM 1584 H1 HOH 514 9.205 -7.842 3.700 +ATOM 1585 H2 HOH 514 10.616 -8.071 4.195 +ATOM 1586 O HOH 515 9.911 -7.424 7.295 +ATOM 1587 H1 HOH 515 10.592 -7.411 7.967 +ATOM 1588 H2 HOH 515 10.146 -8.160 6.730 +ATOM 1589 O HOH 516 9.911 -7.424 10.397 +ATOM 1590 H1 HOH 516 9.719 -8.136 9.787 +ATOM 1591 H2 HOH 516 10.539 -6.872 9.932 +ATOM 1592 O HOH 517 9.911 -7.424 13.499 +ATOM 1593 H1 HOH 517 9.516 -6.935 12.778 +ATOM 1594 H2 HOH 517 10.164 -8.260 13.108 +ATOM 1595 O HOH 518 9.911 -4.322 -17.521 +ATOM 1596 H1 HOH 518 9.307 -4.926 -17.089 +ATOM 1597 H2 HOH 518 10.733 -4.809 -17.584 +ATOM 1598 O HOH 519 9.911 -4.322 -14.419 +ATOM 1599 H1 HOH 519 10.368 -3.702 -13.852 +ATOM 1600 H2 HOH 519 9.362 -3.774 -14.980 +ATOM 1601 O HOH 520 9.911 -4.322 -11.317 +ATOM 1602 H1 HOH 520 10.389 -5.043 -11.726 +ATOM 1603 H2 HOH 520 10.508 -3.987 -10.648 +ATOM 1604 O HOH 521 9.911 -4.322 -8.215 +ATOM 1605 H1 HOH 521 9.511 -3.850 -8.945 +ATOM 1606 H2 HOH 521 10.691 -3.812 -7.998 +ATOM 1607 O HOH 522 9.911 -4.322 -5.113 +ATOM 1608 H1 HOH 522 9.048 -4.692 -4.925 +ATOM 1609 H2 HOH 522 10.457 -4.602 -4.378 +ATOM 1610 O HOH 523 9.911 -4.322 -2.011 +ATOM 1611 H1 HOH 523 9.218 -4.681 -2.564 +ATOM 1612 H2 HOH 523 10.370 -3.700 -2.575 +ATOM 1613 O HOH 524 9.911 -4.322 1.091 +ATOM 1614 H1 HOH 524 8.956 -4.308 1.157 +ATOM 1615 H2 HOH 524 10.187 -4.965 1.744 +ATOM 1616 O HOH 525 9.911 -4.322 4.193 +ATOM 1617 H1 HOH 525 8.976 -4.146 4.301 +ATOM 1618 H2 HOH 525 10.040 -5.184 4.590 +ATOM 1619 O HOH 526 9.911 -4.322 7.295 +ATOM 1620 H1 HOH 526 9.340 -4.435 6.535 +ATOM 1621 H2 HOH 526 9.363 -4.557 8.044 +ATOM 1622 O HOH 527 9.911 -4.322 10.397 +ATOM 1623 H1 HOH 527 9.842 -3.379 10.543 +ATOM 1624 H2 HOH 527 9.116 -4.549 9.915 +ATOM 1625 O HOH 528 9.911 -4.322 13.499 +ATOM 1626 H1 HOH 528 10.692 -4.699 13.904 +ATOM 1627 H2 HOH 528 9.359 -4.064 14.237 +ATOM 1628 O HOH 529 9.911 -1.220 -20.623 +ATOM 1629 H1 HOH 529 10.440 -1.399 -21.400 +ATOM 1630 H2 HOH 529 9.677 -0.295 -20.700 +ATOM 1631 O HOH 530 9.911 -1.220 -17.521 +ATOM 1632 H1 HOH 530 10.564 -1.919 -17.544 +ATOM 1633 H2 HOH 530 9.951 -0.827 -18.393 +ATOM 1634 O HOH 531 9.911 -1.220 -14.419 +ATOM 1635 H1 HOH 531 10.803 -1.319 -14.086 +ATOM 1636 H2 HOH 531 9.382 -1.044 -13.641 +ATOM 1637 O HOH 532 9.911 -1.220 -11.317 +ATOM 1638 H1 HOH 532 10.524 -0.500 -11.171 +ATOM 1639 H2 HOH 532 10.453 -1.931 -11.657 +ATOM 1640 O HOH 533 9.911 -1.220 -8.215 +ATOM 1641 H1 HOH 533 9.679 -2.100 -7.918 +ATOM 1642 H2 HOH 533 10.175 -1.337 -9.128 +ATOM 1643 O HOH 534 9.911 -1.220 -5.113 +ATOM 1644 H1 HOH 534 9.234 -0.548 -5.031 +ATOM 1645 H2 HOH 534 9.451 -1.982 -5.464 +ATOM 1646 O HOH 535 9.911 -1.220 -2.011 +ATOM 1647 H1 HOH 535 9.374 -1.999 -2.157 +ATOM 1648 H2 HOH 535 10.682 -1.354 -2.561 +ATOM 1649 O HOH 536 9.911 -1.220 1.091 +ATOM 1650 H1 HOH 536 10.349 -1.915 1.582 +ATOM 1651 H2 HOH 536 10.295 -0.410 1.427 +ATOM 1652 O HOH 537 9.911 -1.220 4.193 +ATOM 1653 H1 HOH 537 10.686 -0.793 4.558 +ATOM 1654 H2 HOH 537 9.338 -0.498 3.937 +ATOM 1655 O HOH 538 9.911 -1.220 7.295 +ATOM 1656 H1 HOH 538 9.183 -0.871 6.781 +ATOM 1657 H2 HOH 538 10.130 -0.518 7.908 +ATOM 1658 O HOH 539 9.911 -1.220 10.397 +ATOM 1659 H1 HOH 539 10.100 -2.158 10.413 +ATOM 1660 H2 HOH 539 9.115 -1.127 10.920 +ATOM 1661 O HOH 540 9.911 -1.220 13.499 +ATOM 1662 H1 HOH 540 9.497 -1.173 14.361 +ATOM 1663 H2 HOH 540 9.370 -1.837 13.007 +ATOM 1664 O HOH 541 9.911 -1.220 16.601 +ATOM 1665 H1 HOH 541 9.204 -1.794 16.896 +ATOM 1666 H2 HOH 541 9.484 -0.379 16.437 +ATOM 1667 O HOH 542 9.911 1.882 -20.623 +ATOM 1668 H1 HOH 542 10.450 2.077 -19.857 +ATOM 1669 H2 HOH 542 10.461 1.317 -21.166 +ATOM 1670 O HOH 543 9.911 1.882 -17.521 +ATOM 1671 H1 HOH 543 9.288 2.321 -16.943 +ATOM 1672 H2 HOH 543 9.804 0.952 -17.324 +ATOM 1673 O HOH 544 9.911 1.882 -14.419 +ATOM 1674 H1 HOH 544 10.775 1.510 -14.594 +ATOM 1675 H2 HOH 544 10.060 2.513 -13.716 +ATOM 1676 O HOH 545 9.911 1.882 -11.317 +ATOM 1677 H1 HOH 545 10.382 1.218 -11.821 +ATOM 1678 H2 HOH 545 10.105 2.705 -11.764 +ATOM 1679 O HOH 546 9.911 1.882 -8.215 +ATOM 1680 H1 HOH 546 9.261 2.319 -7.666 +ATOM 1681 H2 HOH 546 10.748 2.254 -7.938 +ATOM 1682 O HOH 547 9.911 1.882 -5.113 +ATOM 1683 H1 HOH 547 9.377 1.317 -4.555 +ATOM 1684 H2 HOH 547 10.224 2.571 -4.527 +ATOM 1685 O HOH 548 9.911 1.882 -2.011 +ATOM 1686 H1 HOH 548 9.845 2.644 -2.586 +ATOM 1687 H2 HOH 548 10.061 1.146 -2.604 +ATOM 1688 O HOH 549 9.911 1.882 1.091 +ATOM 1689 H1 HOH 549 9.464 2.672 1.393 +ATOM 1690 H2 HOH 549 9.609 1.765 0.190 +ATOM 1691 O HOH 550 9.911 1.882 4.193 +ATOM 1692 H1 HOH 550 10.552 1.355 4.670 +ATOM 1693 H2 HOH 550 9.183 1.986 4.806 +ATOM 1694 O HOH 551 9.911 1.882 7.295 +ATOM 1695 H1 HOH 551 9.462 1.814 6.453 +ATOM 1696 H2 HOH 551 10.652 1.282 7.220 +ATOM 1697 O HOH 552 9.911 1.882 10.397 +ATOM 1698 H1 HOH 552 9.024 1.559 10.241 +ATOM 1699 H2 HOH 552 10.143 2.344 9.592 +ATOM 1700 O HOH 553 9.911 1.882 13.499 +ATOM 1701 H1 HOH 553 9.682 2.250 14.352 +ATOM 1702 H2 HOH 553 9.256 1.201 13.349 +ATOM 1703 O HOH 554 9.911 1.882 16.601 +ATOM 1704 H1 HOH 554 9.450 1.268 16.030 +ATOM 1705 H2 HOH 554 10.823 1.838 16.315 +ATOM 1706 O HOH 555 9.911 4.984 -20.623 +ATOM 1707 H1 HOH 555 9.270 4.850 -21.321 +ATOM 1708 H2 HOH 555 9.422 4.827 -19.816 +ATOM 1709 O HOH 556 9.911 4.984 -17.521 +ATOM 1710 H1 HOH 556 10.344 5.257 -16.713 +ATOM 1711 H2 HOH 556 9.206 4.405 -17.232 +ATOM 1712 O HOH 557 9.911 4.984 -14.419 +ATOM 1713 H1 HOH 557 9.233 5.603 -14.150 +ATOM 1714 H2 HOH 557 10.022 4.406 -13.665 +ATOM 1715 O HOH 558 9.911 4.984 -11.317 +ATOM 1716 H1 HOH 558 10.552 5.657 -11.090 +ATOM 1717 H2 HOH 558 10.097 4.263 -10.716 +ATOM 1718 O HOH 559 9.911 4.984 -8.215 +ATOM 1719 H1 HOH 559 9.189 5.110 -7.600 +ATOM 1720 H2 HOH 559 10.577 4.518 -7.710 +ATOM 1721 O HOH 560 9.911 4.984 -5.113 +ATOM 1722 H1 HOH 560 10.464 5.488 -4.516 +ATOM 1723 H2 HOH 560 10.515 4.653 -5.778 +ATOM 1724 O HOH 561 9.911 4.984 1.091 +ATOM 1725 H1 HOH 561 10.087 4.895 0.155 +ATOM 1726 H2 HOH 561 10.572 5.602 1.402 +ATOM 1727 O HOH 562 9.911 4.984 4.193 +ATOM 1728 H1 HOH 562 9.354 4.485 4.791 +ATOM 1729 H2 HOH 562 10.491 4.330 3.803 +ATOM 1730 O HOH 563 9.911 4.984 7.295 +ATOM 1731 H1 HOH 563 10.604 5.520 7.680 +ATOM 1732 H2 HOH 563 10.249 4.735 6.435 +ATOM 1733 O HOH 564 9.911 4.984 10.397 +ATOM 1734 H1 HOH 564 9.302 4.620 9.755 +ATOM 1735 H2 HOH 564 10.636 5.325 9.874 +ATOM 1736 O HOH 565 9.911 4.984 13.499 +ATOM 1737 H1 HOH 565 9.443 4.694 14.282 +ATOM 1738 H2 HOH 565 10.823 5.059 13.779 +ATOM 1739 O HOH 566 9.911 4.984 16.601 +ATOM 1740 H1 HOH 566 9.595 4.341 17.236 +ATOM 1741 H2 HOH 566 10.014 4.489 15.789 +ATOM 1742 O HOH 567 9.911 8.086 -20.623 +ATOM 1743 H1 HOH 567 9.340 8.753 -20.243 +ATOM 1744 H2 HOH 567 10.722 8.552 -20.826 +ATOM 1745 O HOH 568 9.911 8.086 -17.521 +ATOM 1746 H1 HOH 568 10.334 8.724 -18.096 +ATOM 1747 H2 HOH 568 8.976 8.275 -17.600 +ATOM 1748 O HOH 569 9.911 8.086 -14.419 +ATOM 1749 H1 HOH 569 10.554 7.910 -15.106 +ATOM 1750 H2 HOH 569 10.212 7.571 -13.671 +ATOM 1751 O HOH 570 9.911 8.086 -11.317 +ATOM 1752 H1 HOH 570 10.438 8.576 -11.948 +ATOM 1753 H2 HOH 570 10.550 7.600 -10.796 +ATOM 1754 O HOH 571 9.911 8.086 -8.215 +ATOM 1755 H1 HOH 571 10.505 7.592 -8.780 +ATOM 1756 H2 HOH 571 9.215 8.384 -8.801 +ATOM 1757 O HOH 572 9.911 8.086 -5.113 +ATOM 1758 H1 HOH 572 10.509 8.298 -5.829 +ATOM 1759 H2 HOH 572 9.187 8.704 -5.214 +ATOM 1760 O HOH 573 9.911 8.086 1.091 +ATOM 1761 H1 HOH 573 9.279 8.561 1.631 +ATOM 1762 H2 HOH 573 9.729 7.163 1.265 +ATOM 1763 O HOH 574 9.911 8.086 4.193 +ATOM 1764 H1 HOH 574 9.329 7.330 4.269 +ATOM 1765 H2 HOH 574 9.548 8.597 3.470 +ATOM 1766 O HOH 575 9.911 8.086 7.295 +ATOM 1767 H1 HOH 575 10.190 8.921 7.670 +ATOM 1768 H2 HOH 575 10.635 7.488 7.478 +ATOM 1769 O HOH 576 9.911 8.086 10.397 +ATOM 1770 H1 HOH 576 9.068 8.218 9.964 +ATOM 1771 H2 HOH 576 10.034 7.137 10.400 +ATOM 1772 O HOH 577 9.911 8.086 13.499 +ATOM 1773 H1 HOH 577 9.300 7.710 14.132 +ATOM 1774 H2 HOH 577 9.876 9.028 13.664 +ATOM 1775 O HOH 578 9.911 8.086 16.601 +ATOM 1776 H1 HOH 578 10.444 7.335 16.862 +ATOM 1777 H2 HOH 578 9.042 7.719 16.439 +ATOM 1778 O HOH 579 9.911 11.188 -20.623 +ATOM 1779 H1 HOH 579 10.733 11.650 -20.457 +ATOM 1780 H2 HOH 579 9.439 11.751 -21.237 +ATOM 1781 O HOH 580 9.911 11.188 -17.521 +ATOM 1782 H1 HOH 580 9.251 11.694 -17.996 +ATOM 1783 H2 HOH 580 9.455 10.869 -16.743 +ATOM 1784 O HOH 581 9.911 11.188 -14.419 +ATOM 1785 H1 HOH 581 10.634 11.223 -13.793 +ATOM 1786 H2 HOH 581 9.291 10.569 -14.035 +ATOM 1787 O HOH 582 9.911 11.188 -11.317 +ATOM 1788 H1 HOH 582 10.415 10.611 -10.744 +ATOM 1789 H2 HOH 582 10.409 11.209 -12.134 +ATOM 1790 O HOH 583 9.911 11.188 -8.215 +ATOM 1791 H1 HOH 583 9.421 11.164 -7.394 +ATOM 1792 H2 HOH 583 9.252 11.383 -8.882 +ATOM 1793 O HOH 584 9.911 11.188 -5.113 +ATOM 1794 H1 HOH 584 9.899 11.932 -5.715 +ATOM 1795 H2 HOH 584 10.668 11.348 -4.549 +ATOM 1796 O HOH 585 9.911 11.188 -2.011 +ATOM 1797 H1 HOH 585 9.686 11.798 -2.713 +ATOM 1798 H2 HOH 585 9.082 11.025 -1.561 +ATOM 1799 O HOH 586 9.911 11.188 1.091 +ATOM 1800 H1 HOH 586 9.948 10.836 1.980 +ATOM 1801 H2 HOH 586 9.196 11.824 1.114 +ATOM 1802 O HOH 587 9.911 11.188 4.193 +ATOM 1803 H1 HOH 587 10.160 12.076 4.450 +ATOM 1804 H2 HOH 587 10.725 10.790 3.887 +ATOM 1805 O HOH 588 9.911 11.188 7.295 +ATOM 1806 H1 HOH 588 10.545 10.815 6.683 +ATOM 1807 H2 HOH 588 9.114 11.298 6.777 +ATOM 1808 O HOH 589 9.911 11.188 10.397 +ATOM 1809 H1 HOH 589 10.322 11.723 11.077 +ATOM 1810 H2 HOH 589 9.073 10.923 10.775 +ATOM 1811 O HOH 590 9.911 11.188 13.499 +ATOM 1812 H1 HOH 590 9.252 11.856 13.313 +ATOM 1813 H2 HOH 590 9.668 10.844 14.359 +ATOM 1814 O HOH 591 9.911 11.188 16.601 +ATOM 1815 H1 HOH 591 9.489 10.330 16.565 +ATOM 1816 H2 HOH 591 10.775 11.015 16.975 +ATOM 1817 O HOH 592 9.911 14.290 -17.521 +ATOM 1818 H1 HOH 592 9.736 14.396 -16.586 +ATOM 1819 H2 HOH 592 10.830 14.028 -17.565 +ATOM 1820 O HOH 593 9.911 14.290 -14.419 +ATOM 1821 H1 HOH 593 9.957 13.525 -14.992 +ATOM 1822 H2 HOH 593 10.745 14.289 -13.950 +ATOM 1823 O HOH 594 9.911 14.290 -11.317 +ATOM 1824 H1 HOH 594 9.275 14.889 -11.708 +ATOM 1825 H2 HOH 594 9.441 13.460 -11.236 +ATOM 1826 O HOH 595 9.911 14.290 -8.215 +ATOM 1827 H1 HOH 595 10.073 14.991 -8.846 +ATOM 1828 H2 HOH 595 9.786 14.742 -7.381 +ATOM 1829 O HOH 596 9.911 14.290 -5.113 +ATOM 1830 H1 HOH 596 9.082 14.098 -5.550 +ATOM 1831 H2 HOH 596 9.938 15.245 -5.060 +ATOM 1832 O HOH 597 9.911 14.290 -2.011 +ATOM 1833 H1 HOH 597 10.824 14.502 -1.817 +ATOM 1834 H2 HOH 597 9.591 13.861 -1.218 +ATOM 1835 O HOH 598 9.911 14.290 1.091 +ATOM 1836 H1 HOH 598 9.782 14.164 0.151 +ATOM 1837 H2 HOH 598 10.303 13.471 1.392 +ATOM 1838 O HOH 599 9.911 14.290 4.193 +ATOM 1839 H1 HOH 599 10.113 14.992 4.812 +ATOM 1840 H2 HOH 599 9.415 13.653 4.707 +ATOM 1841 O HOH 600 9.911 14.290 7.295 +ATOM 1842 H1 HOH 600 10.494 14.748 7.901 +ATOM 1843 H2 HOH 600 9.662 13.491 7.760 +ATOM 1844 O HOH 601 9.911 14.290 10.397 +ATOM 1845 H1 HOH 601 9.533 13.698 9.747 +ATOM 1846 H2 HOH 601 10.796 13.955 10.541 +ATOM 1847 O HOH 602 9.911 14.290 13.499 +ATOM 1848 H1 HOH 602 9.642 14.103 12.600 +ATOM 1849 H2 HOH 602 10.400 13.514 13.770 +ATOM 1850 O HOH 603 9.911 17.392 -17.521 +ATOM 1851 H1 HOH 603 10.675 17.950 -17.377 +ATOM 1852 H2 HOH 603 9.173 17.908 -17.196 +ATOM 1853 O HOH 604 9.911 17.392 -14.419 +ATOM 1854 H1 HOH 604 10.083 16.624 -14.963 +ATOM 1855 H2 HOH 604 9.363 17.064 -13.706 +ATOM 1856 O HOH 605 9.911 17.392 -11.317 +ATOM 1857 H1 HOH 605 9.240 17.585 -11.972 +ATOM 1858 H2 HOH 605 10.639 17.029 -11.820 +ATOM 1859 O HOH 606 9.911 17.392 -8.215 +ATOM 1860 H1 HOH 606 9.177 17.714 -8.738 +ATOM 1861 H2 HOH 606 9.605 16.558 -7.860 +ATOM 1862 O HOH 607 9.911 17.392 -5.113 +ATOM 1863 H1 HOH 607 9.342 16.890 -4.530 +ATOM 1864 H2 HOH 607 9.521 17.285 -5.980 +ATOM 1865 O HOH 608 9.911 17.392 -2.011 +ATOM 1866 H1 HOH 608 10.320 16.816 -2.656 +ATOM 1867 H2 HOH 608 10.292 18.253 -2.182 +ATOM 1868 O HOH 609 9.911 17.392 1.091 +ATOM 1869 H1 HOH 609 9.144 17.352 0.520 +ATOM 1870 H2 HOH 609 9.586 17.780 1.903 +ATOM 1871 O HOH 610 9.911 17.392 4.193 +ATOM 1872 H1 HOH 610 10.304 16.899 4.913 +ATOM 1873 H2 HOH 610 10.333 17.046 3.407 +ATOM 1874 O HOH 611 9.911 17.392 7.295 +ATOM 1875 H1 HOH 611 9.266 16.829 7.722 +ATOM 1876 H2 HOH 611 9.783 17.238 6.360 +ATOM 1877 O HOH 612 9.911 17.392 10.397 +ATOM 1878 H1 HOH 612 9.671 16.685 10.995 +ATOM 1879 H2 HOH 612 9.125 17.539 9.872 +ATOM 1880 O HOH 613 9.911 17.392 13.499 +ATOM 1881 H1 HOH 613 10.531 17.493 12.778 +ATOM 1882 H2 HOH 613 9.051 17.393 13.079 +ATOM 1883 O HOH 614 9.911 20.494 -14.419 +ATOM 1884 H1 HOH 614 10.115 20.134 -15.282 +ATOM 1885 H2 HOH 614 9.115 20.037 -14.150 +ATOM 1886 O HOH 615 9.911 20.494 -11.317 +ATOM 1887 H1 HOH 615 10.029 21.403 -11.595 +ATOM 1888 H2 HOH 615 10.687 20.302 -10.791 +ATOM 1889 O HOH 616 9.911 20.494 -8.215 +ATOM 1890 H1 HOH 616 10.270 20.993 -7.481 +ATOM 1891 H2 HOH 616 10.675 20.092 -8.629 +ATOM 1892 O HOH 617 9.911 20.494 -5.113 +ATOM 1893 H1 HOH 617 10.471 20.733 -5.851 +ATOM 1894 H2 HOH 617 9.352 19.796 -5.452 +ATOM 1895 O HOH 618 9.911 20.494 -2.011 +ATOM 1896 H1 HOH 618 10.723 20.977 -2.167 +ATOM 1897 H2 HOH 618 9.690 20.685 -1.100 +ATOM 1898 O HOH 619 9.911 20.494 1.091 +ATOM 1899 H1 HOH 619 10.526 20.520 1.824 +ATOM 1900 H2 HOH 619 9.221 19.897 1.378 +ATOM 1901 O HOH 620 9.911 20.494 4.193 +ATOM 1902 H1 HOH 620 9.574 19.605 4.301 +ATOM 1903 H2 HOH 620 9.332 20.893 3.543 +ATOM 1904 O HOH 621 9.911 20.494 7.295 +ATOM 1905 H1 HOH 621 10.163 19.855 6.629 +ATOM 1906 H2 HOH 621 9.074 20.174 7.631 +ATOM 1907 O HOH 622 9.911 20.494 10.397 +ATOM 1908 H1 HOH 622 10.468 20.364 11.164 +ATOM 1909 H2 HOH 622 10.402 20.102 9.675 +ATOM 1910 O HOH 623 9.911 23.596 -8.215 +ATOM 1911 H1 HOH 623 9.313 23.137 -8.805 +ATOM 1912 H2 HOH 623 9.932 23.055 -7.426 +ATOM 1913 O HOH 624 9.911 23.596 -5.113 +ATOM 1914 H1 HOH 624 9.876 23.966 -4.231 +ATOM 1915 H2 HOH 624 8.994 23.519 -5.377 +ATOM 1916 O HOH 625 9.911 23.596 -2.011 +ATOM 1917 H1 HOH 625 10.078 24.074 -2.823 +ATOM 1918 H2 HOH 625 10.777 23.319 -1.714 +ATOM 1919 O HOH 626 9.911 23.596 1.091 +ATOM 1920 H1 HOH 626 9.410 24.134 0.478 +ATOM 1921 H2 HOH 626 10.480 24.217 1.546 +ATOM 1922 O HOH 627 9.911 23.596 4.193 +ATOM 1923 H1 HOH 627 9.290 23.058 4.683 +ATOM 1924 H2 HOH 627 9.538 24.477 4.219 +ATOM 1925 O HOH 628 13.013 -13.628 -8.215 +ATOM 1926 H1 HOH 628 13.667 -13.717 -8.908 +ATOM 1927 H2 HOH 628 12.452 -12.909 -8.505 +ATOM 1928 O HOH 629 13.013 -13.628 -5.113 +ATOM 1929 H1 HOH 629 13.507 -14.079 -5.798 +ATOM 1930 H2 HOH 629 13.683 -13.268 -4.533 +ATOM 1931 O HOH 630 13.013 -13.628 -2.011 +ATOM 1932 H1 HOH 630 12.956 -13.665 -2.966 +ATOM 1933 H2 HOH 630 13.952 -13.637 -1.826 +ATOM 1934 O HOH 631 13.013 -13.628 1.091 +ATOM 1935 H1 HOH 631 13.871 -13.337 0.782 +ATOM 1936 H2 HOH 631 12.482 -12.832 1.111 +ATOM 1937 O HOH 632 13.013 -13.628 4.193 +ATOM 1938 H1 HOH 632 13.475 -13.388 4.996 +ATOM 1939 H2 HOH 632 12.604 -12.815 3.899 +ATOM 1940 O HOH 633 13.013 -10.526 -11.317 +ATOM 1941 H1 HOH 633 12.071 -10.636 -11.189 +ATOM 1942 H2 HOH 633 13.383 -11.389 -11.131 +ATOM 1943 O HOH 634 13.013 -10.526 -8.215 +ATOM 1944 H1 HOH 634 12.652 -9.888 -7.601 +ATOM 1945 H2 HOH 634 13.847 -10.148 -8.492 +ATOM 1946 O HOH 635 13.013 -10.526 -5.113 +ATOM 1947 H1 HOH 635 12.335 -11.009 -4.641 +ATOM 1948 H2 HOH 635 12.784 -10.632 -6.036 +ATOM 1949 O HOH 636 13.013 -10.526 -2.011 +ATOM 1950 H1 HOH 636 13.702 -10.631 -2.667 +ATOM 1951 H2 HOH 636 13.030 -11.343 -1.512 +ATOM 1952 O HOH 637 13.013 -10.526 1.091 +ATOM 1953 H1 HOH 637 13.597 -11.056 0.548 +ATOM 1954 H2 HOH 637 13.552 -9.788 1.373 +ATOM 1955 O HOH 638 13.013 -10.526 4.193 +ATOM 1956 H1 HOH 638 12.756 -11.020 4.972 +ATOM 1957 H2 HOH 638 12.494 -10.907 3.485 +ATOM 1958 O HOH 639 13.013 -10.526 7.295 +ATOM 1959 H1 HOH 639 12.284 -10.945 6.839 +ATOM 1960 H2 HOH 639 13.771 -10.685 6.733 +ATOM 1961 O HOH 640 13.013 -7.424 -14.419 +ATOM 1962 H1 HOH 640 13.493 -7.227 -13.615 +ATOM 1963 H2 HOH 640 13.662 -7.326 -15.116 +ATOM 1964 O HOH 641 13.013 -7.424 -11.317 +ATOM 1965 H1 HOH 641 13.800 -7.519 -11.854 +ATOM 1966 H2 HOH 641 12.331 -7.881 -11.809 +ATOM 1967 O HOH 642 13.013 -7.424 -8.215 +ATOM 1968 H1 HOH 642 12.865 -8.142 -8.831 +ATOM 1969 H2 HOH 642 13.962 -7.299 -8.217 +ATOM 1970 O HOH 643 13.013 -7.424 -5.113 +ATOM 1971 H1 HOH 643 12.816 -7.570 -6.038 +ATOM 1972 H2 HOH 643 12.217 -7.689 -4.653 +ATOM 1973 O HOH 644 13.013 -7.424 -2.011 +ATOM 1974 H1 HOH 644 13.535 -7.286 -2.801 +ATOM 1975 H2 HOH 644 13.573 -7.120 -1.297 +ATOM 1976 O HOH 645 13.013 -7.424 1.091 +ATOM 1977 H1 HOH 645 13.557 -7.175 0.344 +ATOM 1978 H2 HOH 645 12.588 -6.610 1.360 +ATOM 1979 O HOH 646 13.013 -7.424 4.193 +ATOM 1980 H1 HOH 646 13.865 -7.591 4.596 +ATOM 1981 H2 HOH 646 12.534 -8.247 4.296 +ATOM 1982 O HOH 647 13.013 -7.424 7.295 +ATOM 1983 H1 HOH 647 13.772 -7.008 6.887 +ATOM 1984 H2 HOH 647 12.402 -7.571 6.573 +ATOM 1985 O HOH 648 13.013 -7.424 10.397 +ATOM 1986 H1 HOH 648 13.580 -6.799 10.848 +ATOM 1987 H2 HOH 648 12.197 -7.413 10.897 +ATOM 1988 O HOH 649 13.013 -4.322 -17.521 +ATOM 1989 H1 HOH 649 13.371 -5.060 -18.016 +ATOM 1990 H2 HOH 649 13.314 -3.547 -17.996 +ATOM 1991 O HOH 650 13.013 -4.322 -14.419 +ATOM 1992 H1 HOH 650 13.409 -4.484 -13.563 +ATOM 1993 H2 HOH 650 12.621 -3.452 -14.342 +ATOM 1994 O HOH 651 13.013 -4.322 -11.317 +ATOM 1995 H1 HOH 651 12.642 -5.128 -10.958 +ATOM 1996 H2 HOH 651 12.504 -3.621 -10.910 +ATOM 1997 O HOH 652 13.013 -4.322 -8.215 +ATOM 1998 H1 HOH 652 13.369 -3.524 -7.825 +ATOM 1999 H2 HOH 652 12.785 -4.874 -7.467 +ATOM 2000 O HOH 653 13.013 -4.322 -5.113 +ATOM 2001 H1 HOH 653 12.909 -4.050 -4.202 +ATOM 2002 H2 HOH 653 13.697 -3.749 -5.458 +ATOM 2003 O HOH 654 13.013 -4.322 -2.011 +ATOM 2004 H1 HOH 654 13.303 -5.232 -2.080 +ATOM 2005 H2 HOH 654 12.307 -4.344 -1.365 +ATOM 2006 O HOH 655 13.013 -4.322 1.091 +ATOM 2007 H1 HOH 655 13.618 -3.830 0.537 +ATOM 2008 H2 HOH 655 13.374 -5.208 1.112 +ATOM 2009 O HOH 656 13.013 -4.322 4.193 +ATOM 2010 H1 HOH 656 12.748 -3.891 5.005 +ATOM 2011 H2 HOH 656 12.995 -5.256 4.401 +ATOM 2012 O HOH 657 13.013 -4.322 7.295 +ATOM 2013 H1 HOH 657 12.259 -3.839 7.632 +ATOM 2014 H2 HOH 657 12.712 -5.229 7.242 +ATOM 2015 O HOH 658 13.013 -4.322 10.397 +ATOM 2016 H1 HOH 658 13.059 -3.624 11.050 +ATOM 2017 H2 HOH 658 13.914 -4.633 10.314 +ATOM 2018 O HOH 659 13.013 -4.322 13.499 +ATOM 2019 H1 HOH 659 13.578 -4.299 12.727 +ATOM 2020 H2 HOH 659 12.479 -3.531 13.430 +ATOM 2021 O HOH 660 13.013 -1.220 -20.623 +ATOM 2022 H1 HOH 660 13.085 -0.990 -19.697 +ATOM 2023 H2 HOH 660 12.271 -0.707 -20.941 +ATOM 2024 O HOH 661 13.013 -1.220 -17.521 +ATOM 2025 H1 HOH 661 12.299 -0.627 -17.287 +ATOM 2026 H2 HOH 661 12.860 -1.427 -18.443 +ATOM 2027 O HOH 662 13.013 -1.220 -14.419 +ATOM 2028 H1 HOH 662 13.888 -0.919 -14.174 +ATOM 2029 H2 HOH 662 12.442 -0.889 -13.726 +ATOM 2030 O HOH 663 13.013 -1.220 -11.317 +ATOM 2031 H1 HOH 663 13.740 -0.649 -11.564 +ATOM 2032 H2 HOH 663 12.600 -0.776 -10.577 +ATOM 2033 O HOH 664 13.013 -1.220 -8.215 +ATOM 2034 H1 HOH 664 12.324 -1.612 -7.679 +ATOM 2035 H2 HOH 664 12.821 -1.513 -9.106 +ATOM 2036 O HOH 665 13.013 -1.220 -5.113 +ATOM 2037 H1 HOH 665 12.857 -1.923 -4.483 +ATOM 2038 H2 HOH 665 12.451 -1.436 -5.857 +ATOM 2039 O HOH 666 13.013 -1.220 -2.011 +ATOM 2040 H1 HOH 666 12.798 -0.289 -1.953 +ATOM 2041 H2 HOH 666 13.698 -1.267 -2.678 +ATOM 2042 O HOH 667 13.013 -1.220 1.091 +ATOM 2043 H1 HOH 667 12.702 -2.042 0.711 +ATOM 2044 H2 HOH 667 12.260 -0.632 1.038 +ATOM 2045 O HOH 668 13.013 -1.220 4.193 +ATOM 2046 H1 HOH 668 13.532 -0.447 4.412 +ATOM 2047 H2 HOH 668 12.363 -0.903 3.567 +ATOM 2048 O HOH 669 13.013 -1.220 7.295 +ATOM 2049 H1 HOH 669 13.673 -1.780 6.887 +ATOM 2050 H2 HOH 669 13.456 -0.841 8.054 +ATOM 2051 O HOH 670 13.013 -1.220 10.397 +ATOM 2052 H1 HOH 670 12.504 -0.472 10.709 +ATOM 2053 H2 HOH 670 12.887 -1.892 11.067 +ATOM 2054 O HOH 671 13.013 -1.220 13.499 +ATOM 2055 H1 HOH 671 13.662 -1.863 13.786 +ATOM 2056 H2 HOH 671 12.588 -1.628 12.745 +ATOM 2057 O HOH 672 13.013 -1.220 16.601 +ATOM 2058 H1 HOH 672 13.659 -0.532 16.760 +ATOM 2059 H2 HOH 672 13.034 -1.756 17.394 +ATOM 2060 O HOH 673 13.013 1.882 -20.623 +ATOM 2061 H1 HOH 673 13.537 2.117 -21.389 +ATOM 2062 H2 HOH 673 13.412 1.075 -20.298 +ATOM 2063 O HOH 674 13.013 1.882 -17.521 +ATOM 2064 H1 HOH 674 12.461 1.842 -16.740 +ATOM 2065 H2 HOH 674 12.404 1.768 -18.251 +ATOM 2066 O HOH 675 13.013 1.882 -14.419 +ATOM 2067 H1 HOH 675 13.614 1.901 -15.164 +ATOM 2068 H2 HOH 675 13.130 1.012 -14.038 +ATOM 2069 O HOH 676 13.013 1.882 -11.317 +ATOM 2070 H1 HOH 676 12.178 1.477 -11.549 +ATOM 2071 H2 HOH 676 13.611 1.614 -12.015 +ATOM 2072 O HOH 677 13.013 1.882 -8.215 +ATOM 2073 H1 HOH 677 13.462 1.360 -7.550 +ATOM 2074 H2 HOH 677 13.663 2.528 -8.491 +ATOM 2075 O HOH 678 13.013 1.882 -5.113 +ATOM 2076 H1 HOH 678 12.395 2.050 -4.402 +ATOM 2077 H2 HOH 678 13.746 1.432 -4.693 +ATOM 2078 O HOH 679 13.013 1.882 4.193 +ATOM 2079 H1 HOH 679 13.700 1.432 3.702 +ATOM 2080 H2 HOH 679 13.412 2.710 4.459 +ATOM 2081 O HOH 680 13.013 1.882 7.295 +ATOM 2082 H1 HOH 680 13.765 1.387 6.970 +ATOM 2083 H2 HOH 680 13.174 1.972 8.234 +ATOM 2084 O HOH 681 13.013 1.882 10.397 +ATOM 2085 H1 HOH 681 12.692 2.462 9.707 +ATOM 2086 H2 HOH 681 12.546 2.164 11.184 +ATOM 2087 O HOH 682 13.013 1.882 13.499 +ATOM 2088 H1 HOH 682 12.866 1.203 14.158 +ATOM 2089 H2 HOH 682 13.580 2.519 13.933 +ATOM 2090 O HOH 683 13.013 1.882 16.601 +ATOM 2091 H1 HOH 683 13.530 2.679 16.486 +ATOM 2092 H2 HOH 683 12.781 1.879 17.530 +ATOM 2093 O HOH 684 13.013 4.984 -20.623 +ATOM 2094 H1 HOH 684 12.813 5.911 -20.497 +ATOM 2095 H2 HOH 684 13.697 4.975 -21.292 +ATOM 2096 O HOH 685 13.013 4.984 -17.521 +ATOM 2097 H1 HOH 685 12.175 5.191 -17.934 +ATOM 2098 H2 HOH 685 13.657 5.480 -18.026 +ATOM 2099 O HOH 686 13.013 4.984 -14.419 +ATOM 2100 H1 HOH 686 13.894 4.618 -14.343 +ATOM 2101 H2 HOH 686 13.086 5.642 -15.110 +ATOM 2102 O HOH 687 13.013 4.984 -11.317 +ATOM 2103 H1 HOH 687 13.575 4.567 -11.970 +ATOM 2104 H2 HOH 687 13.396 5.852 -11.190 +ATOM 2105 O HOH 688 13.013 4.984 -8.215 +ATOM 2106 H1 HOH 688 13.102 4.922 -7.264 +ATOM 2107 H2 HOH 688 12.115 5.286 -8.353 +ATOM 2108 O HOH 689 13.013 4.984 -5.113 +ATOM 2109 H1 HOH 689 13.728 5.530 -5.441 +ATOM 2110 H2 HOH 689 12.613 5.505 -4.417 +ATOM 2111 O HOH 690 13.013 4.984 4.193 +ATOM 2112 H1 HOH 690 13.743 4.427 3.923 +ATOM 2113 H2 HOH 690 12.940 4.843 5.137 +ATOM 2114 O HOH 691 13.013 4.984 7.295 +ATOM 2115 H1 HOH 691 13.564 4.952 6.514 +ATOM 2116 H2 HOH 691 13.538 5.457 7.940 +ATOM 2117 O HOH 692 13.013 4.984 10.397 +ATOM 2118 H1 HOH 692 13.586 5.312 11.091 +ATOM 2119 H2 HOH 692 13.554 4.359 9.915 +ATOM 2120 O HOH 693 13.013 4.984 13.499 +ATOM 2121 H1 HOH 693 13.691 4.310 13.459 +ATOM 2122 H2 HOH 693 13.377 5.720 13.007 +ATOM 2123 O HOH 694 13.013 4.984 16.601 +ATOM 2124 H1 HOH 694 12.306 4.431 16.269 +ATOM 2125 H2 HOH 694 13.255 4.588 17.439 +ATOM 2126 O HOH 695 13.013 8.086 -20.623 +ATOM 2127 H1 HOH 695 12.969 7.130 -20.633 +ATOM 2128 H2 HOH 695 13.551 8.309 -21.383 +ATOM 2129 O HOH 696 13.013 8.086 -17.521 +ATOM 2130 H1 HOH 696 12.726 8.982 -17.348 +ATOM 2131 H2 HOH 696 13.924 8.066 -17.229 +ATOM 2132 O HOH 697 13.013 8.086 -14.419 +ATOM 2133 H1 HOH 697 12.303 7.887 -15.029 +ATOM 2134 H2 HOH 697 13.143 9.031 -14.503 +ATOM 2135 O HOH 698 13.013 8.086 -11.317 +ATOM 2136 H1 HOH 698 12.999 7.461 -12.042 +ATOM 2137 H2 HOH 698 13.222 7.556 -10.548 +ATOM 2138 O HOH 699 13.013 8.086 -8.215 +ATOM 2139 H1 HOH 699 12.077 7.890 -8.189 +ATOM 2140 H2 HOH 699 13.065 8.954 -8.614 +ATOM 2141 O HOH 700 13.013 8.086 -5.113 +ATOM 2142 H1 HOH 700 12.102 7.918 -4.874 +ATOM 2143 H2 HOH 700 13.524 7.636 -4.441 +ATOM 2144 O HOH 701 13.013 8.086 1.091 +ATOM 2145 H1 HOH 701 12.711 7.411 1.698 +ATOM 2146 H2 HOH 701 13.176 7.618 0.272 +ATOM 2147 O HOH 702 13.013 8.086 4.193 +ATOM 2148 H1 HOH 702 13.735 8.267 3.592 +ATOM 2149 H2 HOH 702 12.229 8.132 3.646 +ATOM 2150 O HOH 703 13.013 8.086 7.295 +ATOM 2151 H1 HOH 703 12.549 7.307 6.990 +ATOM 2152 H2 HOH 703 13.347 7.844 8.159 +ATOM 2153 O HOH 704 13.013 8.086 10.397 +ATOM 2154 H1 HOH 704 12.411 8.499 9.778 +ATOM 2155 H2 HOH 704 12.707 7.182 10.463 +ATOM 2156 O HOH 705 13.013 8.086 13.499 +ATOM 2157 H1 HOH 705 13.680 7.450 13.240 +ATOM 2158 H2 HOH 705 13.101 8.798 12.866 +ATOM 2159 O HOH 706 13.013 8.086 16.601 +ATOM 2160 H1 HOH 706 12.920 8.610 15.806 +ATOM 2161 H2 HOH 706 12.519 8.568 17.265 +ATOM 2162 O HOH 707 13.013 11.188 -20.623 +ATOM 2163 H1 HOH 707 13.539 11.516 -21.352 +ATOM 2164 H2 HOH 707 13.355 10.310 -20.457 +ATOM 2165 O HOH 708 13.013 11.188 -17.521 +ATOM 2166 H1 HOH 708 12.619 10.537 -16.942 +ATOM 2167 H2 HOH 708 12.379 11.293 -18.230 +ATOM 2168 O HOH 709 13.013 11.188 -14.419 +ATOM 2169 H1 HOH 709 13.259 11.511 -13.552 +ATOM 2170 H2 HOH 709 12.146 11.561 -14.577 +ATOM 2171 O HOH 710 13.013 11.188 -11.317 +ATOM 2172 H1 HOH 710 12.610 11.710 -12.011 +ATOM 2173 H2 HOH 710 13.954 11.305 -11.445 +ATOM 2174 O HOH 711 13.013 11.188 -8.215 +ATOM 2175 H1 HOH 711 12.407 11.926 -8.155 +ATOM 2176 H2 HOH 711 13.632 11.326 -7.498 +ATOM 2177 O HOH 712 13.013 11.188 -5.113 +ATOM 2178 H1 HOH 712 12.462 10.767 -4.454 +ATOM 2179 H2 HOH 712 13.091 10.538 -5.811 +ATOM 2180 O HOH 713 13.013 11.188 -2.011 +ATOM 2181 H1 HOH 713 12.685 10.557 -1.371 +ATOM 2182 H2 HOH 713 13.852 11.478 -1.654 +ATOM 2183 O HOH 714 13.013 11.188 1.091 +ATOM 2184 H1 HOH 714 13.130 12.132 0.984 +ATOM 2185 H2 HOH 714 13.476 10.804 0.347 +ATOM 2186 O HOH 715 13.013 11.188 4.193 +ATOM 2187 H1 HOH 715 13.558 11.766 3.659 +ATOM 2188 H2 HOH 715 13.076 10.335 3.765 +ATOM 2189 O HOH 716 13.013 11.188 7.295 +ATOM 2190 H1 HOH 716 13.366 11.771 6.623 +ATOM 2191 H2 HOH 716 12.879 11.753 8.056 +ATOM 2192 O HOH 717 13.013 11.188 10.397 +ATOM 2193 H1 HOH 717 12.967 11.082 11.347 +ATOM 2194 H2 HOH 717 12.722 12.087 10.242 +ATOM 2195 O HOH 718 13.013 11.188 13.499 +ATOM 2196 H1 HOH 718 13.767 11.756 13.660 +ATOM 2197 H2 HOH 718 12.294 11.603 13.976 +ATOM 2198 O HOH 719 13.013 11.188 16.601 +ATOM 2199 H1 HOH 719 13.086 12.129 16.445 +ATOM 2200 H2 HOH 719 12.734 11.117 17.514 +ATOM 2201 O HOH 720 13.013 14.290 -17.521 +ATOM 2202 H1 HOH 720 13.484 15.020 -17.922 +ATOM 2203 H2 HOH 720 12.679 14.644 -16.697 +ATOM 2204 O HOH 721 13.013 14.290 -14.419 +ATOM 2205 H1 HOH 721 12.448 14.763 -13.809 +ATOM 2206 H2 HOH 721 13.624 13.812 -13.859 +ATOM 2207 O HOH 722 13.013 14.290 -11.317 +ATOM 2208 H1 HOH 722 12.280 14.904 -11.357 +ATOM 2209 H2 HOH 722 12.639 13.495 -10.938 +ATOM 2210 O HOH 723 13.013 14.290 -8.215 +ATOM 2211 H1 HOH 723 13.210 14.967 -7.568 +ATOM 2212 H2 HOH 723 12.205 13.885 -7.901 +ATOM 2213 O HOH 724 13.013 14.290 -5.113 +ATOM 2214 H1 HOH 724 13.540 14.723 -5.785 +ATOM 2215 H2 HOH 724 13.646 13.792 -4.596 +ATOM 2216 O HOH 725 13.013 14.290 -2.011 +ATOM 2217 H1 HOH 725 12.143 14.591 -1.748 +ATOM 2218 H2 HOH 725 13.580 15.051 -1.882 +ATOM 2219 O HOH 726 13.013 14.290 1.091 +ATOM 2220 H1 HOH 726 12.608 13.502 0.730 +ATOM 2221 H2 HOH 726 13.317 14.776 0.325 +ATOM 2222 O HOH 727 13.013 14.290 4.193 +ATOM 2223 H1 HOH 727 13.134 14.595 5.092 +ATOM 2224 H2 HOH 727 13.229 13.358 4.225 +ATOM 2225 O HOH 728 13.013 14.290 7.295 +ATOM 2226 H1 HOH 728 12.756 14.249 6.374 +ATOM 2227 H2 HOH 728 12.187 14.368 7.772 +ATOM 2228 O HOH 729 13.013 14.290 10.397 +ATOM 2229 H1 HOH 729 13.689 13.851 9.881 +ATOM 2230 H2 HOH 729 13.496 14.751 11.083 +ATOM 2231 O HOH 730 13.013 14.290 13.499 +ATOM 2232 H1 HOH 730 12.858 13.395 13.800 +ATOM 2233 H2 HOH 730 12.323 14.451 12.856 +ATOM 2234 O HOH 731 13.013 17.392 -14.419 +ATOM 2235 H1 HOH 731 13.860 17.790 -14.219 +ATOM 2236 H2 HOH 731 12.377 17.932 -13.951 +ATOM 2237 O HOH 732 13.013 17.392 -11.317 +ATOM 2238 H1 HOH 732 13.670 16.866 -11.773 +ATOM 2239 H2 HOH 732 12.537 16.765 -10.773 +ATOM 2240 O HOH 733 13.013 17.392 -8.215 +ATOM 2241 H1 HOH 733 12.979 18.327 -8.011 +ATOM 2242 H2 HOH 733 13.863 17.105 -7.882 +ATOM 2243 O HOH 734 13.013 17.392 -5.113 +ATOM 2244 H1 HOH 734 13.569 16.684 -5.438 +ATOM 2245 H2 HOH 734 12.187 17.283 -5.583 +ATOM 2246 O HOH 735 13.013 17.392 -2.011 +ATOM 2247 H1 HOH 735 13.387 17.870 -1.271 +ATOM 2248 H2 HOH 735 12.153 17.790 -2.142 +ATOM 2249 O HOH 736 13.013 17.392 1.091 +ATOM 2250 H1 HOH 736 13.034 16.685 0.446 +ATOM 2251 H2 HOH 736 13.876 17.367 1.504 +ATOM 2252 O HOH 737 13.013 17.392 4.193 +ATOM 2253 H1 HOH 737 12.616 16.552 4.423 +ATOM 2254 H2 HOH 737 12.286 17.919 3.862 +ATOM 2255 O HOH 738 13.013 17.392 7.295 +ATOM 2256 H1 HOH 738 12.992 16.702 7.958 +ATOM 2257 H2 HOH 738 12.610 18.148 7.723 +ATOM 2258 O HOH 739 13.013 17.392 10.397 +ATOM 2259 H1 HOH 739 12.409 18.109 10.203 +ATOM 2260 H2 HOH 739 13.649 17.414 9.682 +ATOM 2261 O HOH 740 13.013 20.494 -11.317 +ATOM 2262 H1 HOH 740 13.828 20.001 -11.406 +ATOM 2263 H2 HOH 740 12.940 20.670 -10.379 +ATOM 2264 O HOH 741 13.013 20.494 -8.215 +ATOM 2265 H1 HOH 741 12.601 19.741 -7.793 +ATOM 2266 H2 HOH 741 12.283 21.065 -8.454 +ATOM 2267 O HOH 742 13.013 20.494 -5.113 +ATOM 2268 H1 HOH 742 13.313 21.131 -4.465 +ATOM 2269 H2 HOH 742 12.188 20.162 -4.760 +ATOM 2270 O HOH 743 13.013 20.494 -2.011 +ATOM 2271 H1 HOH 743 12.129 20.841 -2.132 +ATOM 2272 H2 HOH 743 12.885 19.665 -1.550 +ATOM 2273 O HOH 744 13.013 20.494 1.091 +ATOM 2274 H1 HOH 744 12.646 20.581 0.211 +ATOM 2275 H2 HOH 744 12.572 21.173 1.602 +ATOM 2276 O HOH 745 13.013 20.494 4.193 +ATOM 2277 H1 HOH 745 13.391 21.368 4.094 +ATOM 2278 H2 HOH 745 12.317 20.606 4.841 +ATOM 2279 O HOH 746 13.013 20.494 7.295 +ATOM 2280 H1 HOH 746 12.451 21.067 6.773 +ATOM 2281 H2 HOH 746 12.484 20.271 8.061 +ATOM 2282 O HOH 747 13.013 23.596 -8.215 +ATOM 2283 H1 HOH 747 12.986 23.868 -9.132 +ATOM 2284 H2 HOH 747 12.094 23.523 -7.959 +ATOM 2285 O HOH 748 13.013 23.596 -5.113 +ATOM 2286 H1 HOH 748 13.112 23.246 -5.998 +ATOM 2287 H2 HOH 748 12.991 22.823 -4.550 +ATOM 2288 O HOH 749 13.013 23.596 -2.011 +ATOM 2289 H1 HOH 749 13.169 24.253 -2.690 +ATOM 2290 H2 HOH 749 12.161 23.829 -1.643 +ATOM 2291 O HOH 750 13.013 23.596 1.091 +ATOM 2292 H1 HOH 750 13.356 24.146 1.795 +ATOM 2293 H2 HOH 750 13.354 23.993 0.289 +ATOM 2294 O HOH 751 13.013 23.596 4.193 +ATOM 2295 H1 HOH 751 12.363 23.345 3.537 +ATOM 2296 H2 HOH 751 13.144 22.806 4.716 +ATOM 2297 O HOH 752 16.115 -13.628 -5.113 +ATOM 2298 H1 HOH 752 15.357 -13.065 -4.959 +ATOM 2299 H2 HOH 752 16.436 -13.369 -5.977 +ATOM 2300 O HOH 753 16.115 -13.628 -2.011 +ATOM 2301 H1 HOH 753 15.291 -14.088 -2.169 +ATOM 2302 H2 HOH 753 16.329 -13.826 -1.099 +ATOM 2303 O HOH 754 16.115 -13.628 1.091 +ATOM 2304 H1 HOH 754 15.371 -13.437 1.662 +ATOM 2305 H2 HOH 754 16.857 -13.195 1.512 +ATOM 2306 O HOH 755 16.115 -10.526 -11.317 +ATOM 2307 H1 HOH 755 16.914 -10.676 -10.811 +ATOM 2308 H2 HOH 755 15.572 -9.977 -10.752 +ATOM 2309 O HOH 756 16.115 -10.526 -8.215 +ATOM 2310 H1 HOH 756 15.809 -9.620 -8.217 +ATOM 2311 H2 HOH 756 15.499 -10.987 -7.646 +ATOM 2312 O HOH 757 16.115 -10.526 -5.113 +ATOM 2313 H1 HOH 757 15.225 -10.569 -4.765 +ATOM 2314 H2 HOH 757 16.570 -9.913 -4.535 +ATOM 2315 O HOH 758 16.115 -10.526 -2.011 +ATOM 2316 H1 HOH 758 16.755 -10.024 -2.515 +ATOM 2317 H2 HOH 758 16.642 -11.034 -1.393 +ATOM 2318 O HOH 759 16.115 -10.526 1.091 +ATOM 2319 H1 HOH 759 16.610 -9.725 1.261 +ATOM 2320 H2 HOH 759 16.663 -11.226 1.447 +ATOM 2321 O HOH 760 16.115 -10.526 4.193 +ATOM 2322 H1 HOH 760 16.664 -9.943 3.669 +ATOM 2323 H2 HOH 760 16.386 -11.407 3.934 +ATOM 2324 O HOH 761 16.115 -10.526 7.295 +ATOM 2325 H1 HOH 761 16.261 -11.409 7.636 +ATOM 2326 H2 HOH 761 15.774 -10.034 8.042 +ATOM 2327 O HOH 762 16.115 -7.424 -14.419 +ATOM 2328 H1 HOH 762 15.342 -6.894 -14.225 +ATOM 2329 H2 HOH 762 16.575 -7.493 -13.583 +ATOM 2330 O HOH 763 16.115 -7.424 -11.317 +ATOM 2331 H1 HOH 763 16.429 -6.525 -11.415 +ATOM 2332 H2 HOH 763 16.067 -7.560 -10.371 +ATOM 2333 O HOH 764 16.115 -7.424 -8.215 +ATOM 2334 H1 HOH 764 15.535 -7.230 -7.479 +ATOM 2335 H2 HOH 764 15.849 -6.810 -8.899 +ATOM 2336 O HOH 765 16.115 -7.424 -5.113 +ATOM 2337 H1 HOH 765 15.548 -7.489 -5.882 +ATOM 2338 H2 HOH 765 16.023 -8.270 -4.675 +ATOM 2339 O HOH 766 16.115 -7.424 -2.011 +ATOM 2340 H1 HOH 766 15.785 -8.002 -1.323 +ATOM 2341 H2 HOH 766 16.146 -6.559 -1.603 +ATOM 2342 O HOH 767 16.115 -7.424 1.091 +ATOM 2343 H1 HOH 767 15.237 -7.276 0.740 +ATOM 2344 H2 HOH 767 15.971 -7.668 2.005 +ATOM 2345 O HOH 768 16.115 -7.424 4.193 +ATOM 2346 H1 HOH 768 16.632 -8.230 4.194 +ATOM 2347 H2 HOH 768 16.160 -7.109 5.095 +ATOM 2348 O HOH 769 16.115 -7.424 7.295 +ATOM 2349 H1 HOH 769 15.698 -6.728 6.788 +ATOM 2350 H2 HOH 769 16.888 -7.664 6.784 +ATOM 2351 O HOH 770 16.115 -7.424 10.397 +ATOM 2352 H1 HOH 770 17.051 -7.524 10.568 +ATOM 2353 H2 HOH 770 15.891 -8.173 9.845 +ATOM 2354 O HOH 771 16.115 -4.322 -17.521 +ATOM 2355 H1 HOH 771 16.289 -3.672 -18.202 +ATOM 2356 H2 HOH 771 16.592 -5.101 -17.806 +ATOM 2357 O HOH 772 16.115 -4.322 -14.419 +ATOM 2358 H1 HOH 772 16.707 -5.074 -14.429 +ATOM 2359 H2 HOH 772 15.924 -4.156 -15.342 +ATOM 2360 O HOH 773 16.115 -4.322 -11.317 +ATOM 2361 H1 HOH 773 16.596 -5.004 -11.786 +ATOM 2362 H2 HOH 773 15.861 -3.697 -11.996 +ATOM 2363 O HOH 774 16.115 -4.322 -8.215 +ATOM 2364 H1 HOH 774 15.349 -4.273 -7.644 +ATOM 2365 H2 HOH 774 15.893 -3.767 -8.962 +ATOM 2366 O HOH 775 16.115 -4.322 -5.113 +ATOM 2367 H1 HOH 775 16.676 -3.575 -5.321 +ATOM 2368 H2 HOH 775 16.636 -4.853 -4.510 +ATOM 2369 O HOH 776 16.115 -4.322 -2.011 +ATOM 2370 H1 HOH 776 15.893 -3.495 -1.585 +ATOM 2371 H2 HOH 776 16.472 -4.066 -2.861 +ATOM 2372 O HOH 777 16.115 -4.322 1.091 +ATOM 2373 H1 HOH 777 15.543 -4.520 1.832 +ATOM 2374 H2 HOH 777 16.085 -5.109 0.548 +ATOM 2375 O HOH 778 16.115 -4.322 4.193 +ATOM 2376 H1 HOH 778 16.752 -4.878 3.745 +ATOM 2377 H2 HOH 778 15.322 -4.392 3.663 +ATOM 2378 O HOH 779 16.115 -4.322 7.295 +ATOM 2379 H1 HOH 779 16.693 -3.750 7.800 +ATOM 2380 H2 HOH 779 15.235 -4.103 7.600 +ATOM 2381 O HOH 780 16.115 -4.322 10.397 +ATOM 2382 H1 HOH 780 16.830 -3.849 9.972 +ATOM 2383 H2 HOH 780 15.539 -4.583 9.679 +ATOM 2384 O HOH 781 16.115 -4.322 13.499 +ATOM 2385 H1 HOH 781 15.635 -3.741 12.910 +ATOM 2386 H2 HOH 781 16.817 -4.685 12.959 +ATOM 2387 O HOH 782 16.115 -1.220 -17.521 +ATOM 2388 H1 HOH 782 15.641 -2.013 -17.770 +ATOM 2389 H2 HOH 782 15.882 -1.078 -16.604 +ATOM 2390 O HOH 783 16.115 -1.220 -14.419 +ATOM 2391 H1 HOH 783 15.562 -1.341 -15.191 +ATOM 2392 H2 HOH 783 16.785 -1.899 -14.495 +ATOM 2393 O HOH 784 16.115 -1.220 -11.317 +ATOM 2394 H1 HOH 784 16.301 -1.656 -12.149 +ATOM 2395 H2 HOH 784 16.071 -1.931 -10.679 +ATOM 2396 O HOH 785 16.115 -1.220 -8.215 +ATOM 2397 H1 HOH 785 15.342 -0.662 -8.296 +ATOM 2398 H2 HOH 785 16.109 -1.755 -9.008 +ATOM 2399 O HOH 786 16.115 -1.220 -5.113 +ATOM 2400 H1 HOH 786 16.786 -1.128 -4.437 +ATOM 2401 H2 HOH 786 16.480 -0.772 -5.876 +ATOM 2402 O HOH 787 16.115 -1.220 -2.011 +ATOM 2403 H1 HOH 787 16.295 -2.083 -1.637 +ATOM 2404 H2 HOH 787 16.632 -0.616 -1.479 +ATOM 2405 O HOH 788 16.115 -1.220 1.091 +ATOM 2406 H1 HOH 788 15.715 -0.617 0.465 +ATOM 2407 H2 HOH 788 15.412 -1.431 1.705 +ATOM 2408 O HOH 789 16.115 -1.220 4.193 +ATOM 2409 H1 HOH 789 16.816 -0.689 3.815 +ATOM 2410 H2 HOH 789 15.731 -0.664 4.871 +ATOM 2411 O HOH 790 16.115 -1.220 7.295 +ATOM 2412 H1 HOH 790 15.966 -2.141 7.081 +ATOM 2413 H2 HOH 790 15.326 -0.772 6.991 +ATOM 2414 O HOH 791 16.115 -1.220 10.397 +ATOM 2415 H1 HOH 791 15.306 -1.657 10.133 +ATOM 2416 H2 HOH 791 16.285 -0.586 9.701 +ATOM 2417 O HOH 792 16.115 -1.220 13.499 +ATOM 2418 H1 HOH 792 16.751 -0.607 13.130 +ATOM 2419 H2 HOH 792 15.682 -0.726 14.195 +ATOM 2420 O HOH 793 16.115 1.882 -20.623 +ATOM 2421 H1 HOH 793 16.695 1.721 -21.368 +ATOM 2422 H2 HOH 793 15.556 2.606 -20.906 +ATOM 2423 O HOH 794 16.115 1.882 -17.521 +ATOM 2424 H1 HOH 794 16.331 1.937 -16.591 +ATOM 2425 H2 HOH 794 16.855 2.296 -17.964 +ATOM 2426 O HOH 795 16.115 1.882 -14.419 +ATOM 2427 H1 HOH 795 15.855 1.375 -15.188 +ATOM 2428 H2 HOH 795 17.065 1.966 -14.497 +ATOM 2429 O HOH 796 16.115 1.882 -11.317 +ATOM 2430 H1 HOH 796 16.050 2.644 -10.742 +ATOM 2431 H2 HOH 796 16.159 2.249 -12.200 +ATOM 2432 O HOH 797 16.115 1.882 -8.215 +ATOM 2433 H1 HOH 797 15.377 1.724 -8.803 +ATOM 2434 H2 HOH 797 15.769 2.477 -7.551 +ATOM 2435 O HOH 798 16.115 1.882 -5.113 +ATOM 2436 H1 HOH 798 16.982 1.781 -4.719 +ATOM 2437 H2 HOH 798 15.895 2.803 -4.976 +ATOM 2438 O HOH 799 16.115 1.882 7.295 +ATOM 2439 H1 HOH 799 16.414 2.517 7.946 +ATOM 2440 H2 HOH 799 15.672 1.205 7.806 +ATOM 2441 O HOH 800 16.115 1.882 10.397 +ATOM 2442 H1 HOH 800 16.017 1.186 9.748 +ATOM 2443 H2 HOH 800 17.015 2.188 10.287 +ATOM 2444 O HOH 801 16.115 1.882 13.499 +ATOM 2445 H1 HOH 801 16.251 2.779 13.802 +ATOM 2446 H2 HOH 801 16.416 1.336 14.225 +ATOM 2447 O HOH 802 16.115 1.882 16.601 +ATOM 2448 H1 HOH 802 16.011 1.338 17.382 +ATOM 2449 H2 HOH 802 15.398 2.513 16.652 +ATOM 2450 O HOH 803 16.115 4.984 -20.623 +ATOM 2451 H1 HOH 803 15.752 4.623 -21.432 +ATOM 2452 H2 HOH 803 15.549 4.641 -19.932 +ATOM 2453 O HOH 804 16.115 4.984 -17.521 +ATOM 2454 H1 HOH 804 16.282 5.428 -16.690 +ATOM 2455 H2 HOH 804 16.957 4.597 -17.760 +ATOM 2456 O HOH 805 16.115 4.984 -14.419 +ATOM 2457 H1 HOH 805 15.302 5.465 -14.568 +ATOM 2458 H2 HOH 805 16.692 5.615 -13.990 +ATOM 2459 O HOH 806 16.115 4.984 -11.317 +ATOM 2460 H1 HOH 806 15.531 5.674 -11.632 +ATOM 2461 H2 HOH 806 16.778 4.900 -12.002 +ATOM 2462 O HOH 807 16.115 4.984 -8.215 +ATOM 2463 H1 HOH 807 15.407 5.093 -7.581 +ATOM 2464 H2 HOH 807 16.496 5.858 -8.302 +ATOM 2465 O HOH 808 16.115 4.984 -5.113 +ATOM 2466 H1 HOH 808 16.333 4.174 -4.652 +ATOM 2467 H2 HOH 808 16.538 5.672 -4.601 +ATOM 2468 O HOH 809 16.115 4.984 7.295 +ATOM 2469 H1 HOH 809 15.491 4.290 7.083 +ATOM 2470 H2 HOH 809 16.752 4.960 6.581 +ATOM 2471 O HOH 810 16.115 4.984 10.397 +ATOM 2472 H1 HOH 810 15.657 5.599 9.825 +ATOM 2473 H2 HOH 810 15.640 4.160 10.294 +ATOM 2474 O HOH 811 16.115 4.984 13.499 +ATOM 2475 H1 HOH 811 16.352 5.645 14.149 +ATOM 2476 H2 HOH 811 16.926 4.819 13.018 +ATOM 2477 O HOH 812 16.115 4.984 16.601 +ATOM 2478 H1 HOH 812 15.989 4.648 17.488 +ATOM 2479 H2 HOH 812 16.372 5.897 16.726 +ATOM 2480 O HOH 813 16.115 8.086 -20.623 +ATOM 2481 H1 HOH 813 16.440 8.728 -21.255 +ATOM 2482 H2 HOH 813 16.886 7.570 -20.387 +ATOM 2483 O HOH 814 16.115 8.086 -17.521 +ATOM 2484 H1 HOH 814 15.489 7.574 -18.033 +ATOM 2485 H2 HOH 814 16.336 8.828 -18.085 +ATOM 2486 O HOH 815 16.115 8.086 -14.419 +ATOM 2487 H1 HOH 815 15.448 8.200 -13.743 +ATOM 2488 H2 HOH 815 15.628 7.804 -15.193 +ATOM 2489 O HOH 816 16.115 8.086 -11.317 +ATOM 2490 H1 HOH 816 15.831 7.195 -11.114 +ATOM 2491 H2 HOH 816 16.841 7.972 -11.931 +ATOM 2492 O HOH 817 16.115 8.086 -8.215 +ATOM 2493 H1 HOH 817 16.959 7.969 -8.651 +ATOM 2494 H2 HOH 817 16.158 8.965 -7.840 +ATOM 2495 O HOH 818 16.115 8.086 -5.113 +ATOM 2496 H1 HOH 818 15.363 7.807 -5.635 +ATOM 2497 H2 HOH 818 15.735 8.388 -4.288 +ATOM 2498 O HOH 819 16.115 8.086 -2.011 +ATOM 2499 H1 HOH 819 16.889 8.640 -1.910 +ATOM 2500 H2 HOH 819 16.192 7.436 -1.313 +ATOM 2501 O HOH 820 16.115 8.086 1.091 +ATOM 2502 H1 HOH 820 15.191 8.061 0.844 +ATOM 2503 H2 HOH 820 16.258 7.270 1.570 +ATOM 2504 O HOH 821 16.115 8.086 4.193 +ATOM 2505 H1 HOH 821 15.906 7.726 5.055 +ATOM 2506 H2 HOH 821 16.744 7.469 3.821 +ATOM 2507 O HOH 822 16.115 8.086 7.295 +ATOM 2508 H1 HOH 822 15.470 7.647 7.849 +ATOM 2509 H2 HOH 822 16.550 7.376 6.824 +ATOM 2510 O HOH 823 16.115 8.086 10.397 +ATOM 2511 H1 HOH 823 16.001 7.347 9.800 +ATOM 2512 H2 HOH 823 15.225 8.337 10.642 +ATOM 2513 O HOH 824 16.115 8.086 13.499 +ATOM 2514 H1 HOH 824 15.505 8.438 14.147 +ATOM 2515 H2 HOH 824 16.289 7.192 13.794 +ATOM 2516 O HOH 825 16.115 8.086 16.601 +ATOM 2517 H1 HOH 825 17.051 8.276 16.665 +ATOM 2518 H2 HOH 825 15.916 8.173 15.669 +ATOM 2519 O HOH 826 16.115 11.188 -17.521 +ATOM 2520 H1 HOH 826 16.161 10.334 -17.091 +ATOM 2521 H2 HOH 826 16.832 11.177 -18.155 +ATOM 2522 O HOH 827 16.115 11.188 -14.419 +ATOM 2523 H1 HOH 827 15.188 11.420 -14.361 +ATOM 2524 H2 HOH 827 16.563 12.023 -14.556 +ATOM 2525 O HOH 828 16.115 11.188 -11.317 +ATOM 2526 H1 HOH 828 16.920 10.674 -11.371 +ATOM 2527 H2 HOH 828 16.413 12.085 -11.163 +ATOM 2528 O HOH 829 16.115 11.188 -8.215 +ATOM 2529 H1 HOH 829 16.919 11.700 -8.305 +ATOM 2530 H2 HOH 829 15.840 11.329 -7.309 +ATOM 2531 O HOH 830 16.115 11.188 -5.113 +ATOM 2532 H1 HOH 830 16.421 11.544 -4.279 +ATOM 2533 H2 HOH 830 15.242 11.563 -5.228 +ATOM 2534 O HOH 831 16.115 11.188 -2.011 +ATOM 2535 H1 HOH 831 16.055 11.910 -2.637 +ATOM 2536 H2 HOH 831 16.597 10.505 -2.477 +ATOM 2537 O HOH 832 16.115 11.188 1.091 +ATOM 2538 H1 HOH 832 15.757 10.508 0.521 +ATOM 2539 H2 HOH 832 15.954 10.867 1.978 +ATOM 2540 O HOH 833 16.115 11.188 4.193 +ATOM 2541 H1 HOH 833 16.858 11.069 4.784 +ATOM 2542 H2 HOH 833 15.567 11.842 4.627 +ATOM 2543 O HOH 834 16.115 11.188 7.295 +ATOM 2544 H1 HOH 834 16.472 11.350 8.168 +ATOM 2545 H2 HOH 834 15.210 11.494 7.346 +ATOM 2546 O HOH 835 16.115 11.188 10.397 +ATOM 2547 H1 HOH 835 16.390 11.195 9.481 +ATOM 2548 H2 HOH 835 16.486 11.990 10.765 +ATOM 2549 O HOH 836 16.115 11.188 13.499 +ATOM 2550 H1 HOH 836 16.574 11.948 13.857 +ATOM 2551 H2 HOH 836 16.807 10.650 13.115 +ATOM 2552 O HOH 837 16.115 14.290 -17.521 +ATOM 2553 H1 HOH 837 15.643 13.993 -18.299 +ATOM 2554 H2 HOH 837 16.881 13.719 -17.473 +ATOM 2555 O HOH 838 16.115 14.290 -14.419 +ATOM 2556 H1 HOH 838 16.441 13.641 -15.043 +ATOM 2557 H2 HOH 838 15.621 13.780 -13.777 +ATOM 2558 O HOH 839 16.115 14.290 -11.317 +ATOM 2559 H1 HOH 839 16.622 14.773 -10.665 +ATOM 2560 H2 HOH 839 15.736 14.968 -11.876 +ATOM 2561 O HOH 840 16.115 14.290 -8.215 +ATOM 2562 H1 HOH 840 16.513 14.260 -9.085 +ATOM 2563 H2 HOH 840 16.790 14.674 -7.656 +ATOM 2564 O HOH 841 16.115 14.290 -5.113 +ATOM 2565 H1 HOH 841 16.078 13.714 -5.877 +ATOM 2566 H2 HOH 841 15.622 13.825 -4.437 +ATOM 2567 O HOH 842 16.115 14.290 -2.011 +ATOM 2568 H1 HOH 842 16.242 14.648 -1.133 +ATOM 2569 H2 HOH 842 16.786 14.717 -2.543 +ATOM 2570 O HOH 843 16.115 14.290 1.091 +ATOM 2571 H1 HOH 843 16.651 14.055 0.334 +ATOM 2572 H2 HOH 843 15.330 13.749 1.007 +ATOM 2573 O HOH 844 16.115 14.290 4.193 +ATOM 2574 H1 HOH 844 16.375 13.780 4.960 +ATOM 2575 H2 HOH 844 15.664 15.053 4.554 +ATOM 2576 O HOH 845 16.115 14.290 7.295 +ATOM 2577 H1 HOH 845 16.081 15.034 6.694 +ATOM 2578 H2 HOH 845 15.848 14.652 8.140 +ATOM 2579 O HOH 846 16.115 14.290 10.397 +ATOM 2580 H1 HOH 846 16.737 14.347 9.672 +ATOM 2581 H2 HOH 846 16.344 15.024 10.968 +ATOM 2582 O HOH 847 16.115 14.290 13.499 +ATOM 2583 H1 HOH 847 16.883 14.804 13.248 +ATOM 2584 H2 HOH 847 15.406 14.638 12.959 +ATOM 2585 O HOH 848 16.115 17.392 -14.419 +ATOM 2586 H1 HOH 848 16.586 17.373 -15.252 +ATOM 2587 H2 HOH 848 15.836 16.487 -14.281 +ATOM 2588 O HOH 849 16.115 17.392 -11.317 +ATOM 2589 H1 HOH 849 16.376 17.014 -12.157 +ATOM 2590 H2 HOH 849 16.890 17.867 -11.017 +ATOM 2591 O HOH 850 16.115 17.392 -8.215 +ATOM 2592 H1 HOH 850 16.242 17.919 -9.004 +ATOM 2593 H2 HOH 850 16.850 17.627 -7.649 +ATOM 2594 O HOH 851 16.115 17.392 -5.113 +ATOM 2595 H1 HOH 851 16.873 17.937 -5.324 +ATOM 2596 H2 HOH 851 15.986 17.514 -4.173 +ATOM 2597 O HOH 852 16.115 17.392 -2.011 +ATOM 2598 H1 HOH 852 16.453 16.709 -2.590 +ATOM 2599 H2 HOH 852 15.407 16.968 -1.526 +ATOM 2600 O HOH 853 16.115 17.392 1.091 +ATOM 2601 H1 HOH 853 16.172 18.100 0.449 +ATOM 2602 H2 HOH 853 15.621 16.704 0.647 +ATOM 2603 O HOH 854 16.115 17.392 4.193 +ATOM 2604 H1 HOH 854 16.304 16.662 3.604 +ATOM 2605 H2 HOH 854 15.164 17.377 4.296 +ATOM 2606 O HOH 855 16.115 17.392 7.295 +ATOM 2607 H1 HOH 855 15.676 16.681 6.829 +ATOM 2608 H2 HOH 855 15.977 18.162 6.744 +ATOM 2609 O HOH 856 16.115 17.392 10.397 +ATOM 2610 H1 HOH 856 16.576 18.230 10.362 +ATOM 2611 H2 HOH 856 15.949 17.249 11.329 +ATOM 2612 O HOH 857 16.115 20.494 -11.317 +ATOM 2613 H1 HOH 857 15.429 21.158 -11.249 +ATOM 2614 H2 HOH 857 16.813 20.810 -10.743 +ATOM 2615 O HOH 858 16.115 20.494 -8.215 +ATOM 2616 H1 HOH 858 15.568 21.271 -8.103 +ATOM 2617 H2 HOH 858 16.839 20.789 -8.767 +ATOM 2618 O HOH 859 16.115 20.494 -5.113 +ATOM 2619 H1 HOH 859 16.782 20.232 -5.747 +ATOM 2620 H2 HOH 859 15.778 19.669 -4.765 +ATOM 2621 O HOH 860 16.115 20.494 -2.011 +ATOM 2622 H1 HOH 860 16.846 20.351 -2.612 +ATOM 2623 H2 HOH 860 15.513 21.059 -2.495 +ATOM 2624 O HOH 861 16.115 20.494 1.091 +ATOM 2625 H1 HOH 861 15.653 21.201 0.640 +ATOM 2626 H2 HOH 861 16.838 20.268 0.506 +ATOM 2627 O HOH 862 16.115 20.494 4.193 +ATOM 2628 H1 HOH 862 16.031 21.329 4.655 +ATOM 2629 H2 HOH 862 15.217 20.175 4.108 +ATOM 2630 O HOH 863 16.115 20.494 7.295 +ATOM 2631 H1 HOH 863 16.242 19.963 8.081 +ATOM 2632 H2 HOH 863 16.276 21.392 7.584 +ATOM 2633 O HOH 864 16.115 23.596 -5.113 +ATOM 2634 H1 HOH 864 16.863 23.552 -5.709 +ATOM 2635 H2 HOH 864 16.496 23.842 -4.270 +ATOM 2636 O HOH 865 16.115 23.596 -2.011 +ATOM 2637 H1 HOH 865 16.736 22.896 -1.814 +ATOM 2638 H2 HOH 865 16.451 23.996 -2.813 +ATOM 2639 O HOH 866 16.115 23.596 1.091 +ATOM 2640 H1 HOH 866 16.800 24.021 0.576 +ATOM 2641 H2 HOH 866 16.563 23.288 1.878 +ATOM 2642 O HOH 867 19.217 -10.526 -8.215 +ATOM 2643 H1 HOH 867 18.773 -11.368 -8.114 +ATOM 2644 H2 HOH 867 18.724 -10.075 -8.900 +ATOM 2645 O HOH 868 19.217 -10.526 -5.113 +ATOM 2646 H1 HOH 868 18.709 -10.038 -4.466 +ATOM 2647 H2 HOH 868 20.128 -10.298 -4.925 +ATOM 2648 O HOH 869 19.217 -10.526 -2.011 +ATOM 2649 H1 HOH 869 18.924 -11.412 -1.799 +ATOM 2650 H2 HOH 869 18.458 -9.973 -1.830 +ATOM 2651 O HOH 870 19.217 -10.526 1.091 +ATOM 2652 H1 HOH 870 19.844 -9.961 1.542 +ATOM 2653 H2 HOH 870 18.446 -9.975 0.961 +ATOM 2654 O HOH 871 19.217 -10.526 4.193 +ATOM 2655 H1 HOH 871 18.996 -11.420 4.453 +ATOM 2656 H2 HOH 871 18.655 -9.973 4.735 +ATOM 2657 O HOH 872 19.217 -7.424 -14.419 +ATOM 2658 H1 HOH 872 18.852 -8.110 -13.860 +ATOM 2659 H2 HOH 872 18.666 -6.660 -14.253 +ATOM 2660 O HOH 873 19.217 -7.424 -11.317 +ATOM 2661 H1 HOH 873 19.033 -8.109 -10.675 +ATOM 2662 H2 HOH 873 19.781 -7.848 -11.964 +ATOM 2663 O HOH 874 19.217 -7.424 -8.215 +ATOM 2664 H1 HOH 874 20.092 -7.498 -7.835 +ATOM 2665 H2 HOH 874 19.208 -8.069 -8.922 +ATOM 2666 O HOH 875 19.217 -7.424 -5.113 +ATOM 2667 H1 HOH 875 18.590 -7.587 -5.818 +ATOM 2668 H2 HOH 875 20.066 -7.661 -5.487 +ATOM 2669 O HOH 876 19.217 -7.424 -2.011 +ATOM 2670 H1 HOH 876 19.799 -7.869 -2.627 +ATOM 2671 H2 HOH 876 18.767 -6.766 -2.540 +ATOM 2672 O HOH 877 19.217 -7.424 1.091 +ATOM 2673 H1 HOH 877 19.791 -8.043 0.640 +ATOM 2674 H2 HOH 877 18.366 -7.861 1.115 +ATOM 2675 O HOH 878 19.217 -7.424 4.193 +ATOM 2676 H1 HOH 878 19.098 -7.660 3.273 +ATOM 2677 H2 HOH 878 20.049 -7.829 4.438 +ATOM 2678 O HOH 879 19.217 -7.424 7.295 +ATOM 2679 H1 HOH 879 20.118 -7.220 7.046 +ATOM 2680 H2 HOH 879 18.836 -6.578 7.530 +ATOM 2681 O HOH 880 19.217 -7.424 10.397 +ATOM 2682 H1 HOH 880 18.979 -7.226 11.303 +ATOM 2683 H2 HOH 880 20.114 -7.754 10.452 +ATOM 2684 O HOH 881 19.217 -4.322 -14.419 +ATOM 2685 H1 HOH 881 19.220 -3.384 -14.230 +ATOM 2686 H2 HOH 881 18.675 -4.704 -13.730 +ATOM 2687 O HOH 882 19.217 -4.322 -11.317 +ATOM 2688 H1 HOH 882 18.782 -4.201 -10.474 +ATOM 2689 H2 HOH 882 19.063 -3.503 -11.787 +ATOM 2690 O HOH 883 19.217 -4.322 -8.215 +ATOM 2691 H1 HOH 883 18.998 -5.179 -7.850 +ATOM 2692 H2 HOH 883 19.956 -4.019 -7.688 +ATOM 2693 O HOH 884 19.217 -4.322 -5.113 +ATOM 2694 H1 HOH 884 18.588 -3.697 -4.754 +ATOM 2695 H2 HOH 884 19.811 -3.789 -5.642 +ATOM 2696 O HOH 885 19.217 -4.322 -2.011 +ATOM 2697 H1 HOH 885 19.914 -4.920 -1.740 +ATOM 2698 H2 HOH 885 18.958 -3.875 -1.205 +ATOM 2699 O HOH 886 19.217 -4.322 1.091 +ATOM 2700 H1 HOH 886 18.768 -3.545 1.422 +ATOM 2701 H2 HOH 886 19.296 -4.895 1.854 +ATOM 2702 O HOH 887 19.217 -4.322 4.193 +ATOM 2703 H1 HOH 887 19.397 -4.777 3.371 +ATOM 2704 H2 HOH 887 18.262 -4.290 4.246 +ATOM 2705 O HOH 888 19.217 -4.322 7.295 +ATOM 2706 H1 HOH 888 20.038 -3.843 7.185 +ATOM 2707 H2 HOH 888 19.345 -4.836 8.092 +ATOM 2708 O HOH 889 19.217 -4.322 10.397 +ATOM 2709 H1 HOH 889 20.055 -3.957 10.113 +ATOM 2710 H2 HOH 889 19.332 -4.485 11.333 +ATOM 2711 O HOH 890 19.217 -1.220 -17.521 +ATOM 2712 H1 HOH 890 19.623 -0.976 -16.690 +ATOM 2713 H2 HOH 890 19.515 -2.116 -17.679 +ATOM 2714 O HOH 891 19.217 -1.220 -14.419 +ATOM 2715 H1 HOH 891 18.321 -1.074 -14.116 +ATOM 2716 H2 HOH 891 19.675 -0.404 -14.218 +ATOM 2717 O HOH 892 19.217 -1.220 -11.317 +ATOM 2718 H1 HOH 892 19.367 -1.927 -10.690 +ATOM 2719 H2 HOH 892 19.963 -0.632 -11.199 +ATOM 2720 O HOH 893 19.217 -1.220 -8.215 +ATOM 2721 H1 HOH 893 19.644 -1.906 -7.702 +ATOM 2722 H2 HOH 893 19.938 -0.681 -8.541 +ATOM 2723 O HOH 894 19.217 -1.220 -5.113 +ATOM 2724 H1 HOH 894 19.694 -1.127 -4.289 +ATOM 2725 H2 HOH 894 19.314 -2.144 -5.343 +ATOM 2726 O HOH 895 19.217 -1.220 -2.011 +ATOM 2727 H1 HOH 895 18.692 -1.786 -1.446 +ATOM 2728 H2 HOH 895 19.946 -1.773 -2.293 +ATOM 2729 O HOH 896 19.217 -1.220 1.091 +ATOM 2730 H1 HOH 896 19.226 -1.113 0.140 +ATOM 2731 H2 HOH 896 18.703 -2.014 1.239 +ATOM 2732 O HOH 897 19.217 -1.220 4.193 +ATOM 2733 H1 HOH 897 20.024 -0.864 4.565 +ATOM 2734 H2 HOH 897 18.530 -0.939 4.796 +ATOM 2735 O HOH 898 19.217 -1.220 7.295 +ATOM 2736 H1 HOH 898 19.869 -1.300 6.599 +ATOM 2737 H2 HOH 898 18.409 -1.555 6.907 +ATOM 2738 O HOH 899 19.217 -1.220 10.397 +ATOM 2739 H1 HOH 899 18.466 -1.414 9.837 +ATOM 2740 H2 HOH 899 19.240 -1.941 11.026 +ATOM 2741 O HOH 900 19.217 -1.220 13.499 +ATOM 2742 H1 HOH 900 19.979 -0.781 13.121 +ATOM 2743 H2 HOH 900 19.143 -2.038 13.008 +ATOM 2744 O HOH 901 19.217 1.882 -17.521 +ATOM 2745 H1 HOH 901 20.029 1.997 -17.029 +ATOM 2746 H2 HOH 901 19.469 1.354 -18.279 +ATOM 2747 O HOH 902 19.217 1.882 -14.419 +ATOM 2748 H1 HOH 902 20.029 1.503 -14.757 +ATOM 2749 H2 HOH 902 18.861 1.208 -13.841 +ATOM 2750 O HOH 903 19.217 1.882 -11.317 +ATOM 2751 H1 HOH 903 20.103 1.601 -11.087 +ATOM 2752 H2 HOH 903 18.944 2.436 -10.586 +ATOM 2753 O HOH 904 19.217 1.882 -8.215 +ATOM 2754 H1 HOH 904 18.467 2.352 -7.852 +ATOM 2755 H2 HOH 904 19.483 1.280 -7.520 +ATOM 2756 O HOH 905 19.217 1.882 -5.113 +ATOM 2757 H1 HOH 905 19.438 2.074 -6.024 +ATOM 2758 H2 HOH 905 18.771 2.670 -4.803 +ATOM 2759 O HOH 906 19.217 1.882 -2.011 +ATOM 2760 H1 HOH 906 18.839 1.269 -2.640 +ATOM 2761 H2 HOH 906 19.111 1.451 -1.163 +ATOM 2762 O HOH 907 19.217 1.882 1.091 +ATOM 2763 H1 HOH 907 18.618 1.439 0.491 +ATOM 2764 H2 HOH 907 19.022 1.503 1.948 +ATOM 2765 O HOH 908 19.217 1.882 4.193 +ATOM 2766 H1 HOH 908 19.824 1.264 4.599 +ATOM 2767 H2 HOH 908 19.215 2.637 4.781 +ATOM 2768 O HOH 909 19.217 1.882 7.295 +ATOM 2769 H1 HOH 909 19.771 2.316 6.647 +ATOM 2770 H2 HOH 909 19.022 2.563 7.938 +ATOM 2771 O HOH 910 19.217 1.882 10.397 +ATOM 2772 H1 HOH 910 19.824 1.145 10.333 +ATOM 2773 H2 HOH 910 18.482 1.544 10.908 +ATOM 2774 O HOH 911 19.217 1.882 13.499 +ATOM 2775 H1 HOH 911 19.603 1.376 12.784 +ATOM 2776 H2 HOH 911 19.691 2.713 13.488 +ATOM 2777 O HOH 912 19.217 4.984 -17.521 +ATOM 2778 H1 HOH 912 18.638 4.659 -16.833 +ATOM 2779 H2 HOH 912 19.803 4.250 -17.708 +ATOM 2780 O HOH 913 19.217 4.984 -14.419 +ATOM 2781 H1 HOH 913 18.670 5.751 -14.254 +ATOM 2782 H2 HOH 913 18.949 4.680 -15.286 +ATOM 2783 O HOH 914 19.217 4.984 -11.317 +ATOM 2784 H1 HOH 914 19.861 5.339 -11.930 +ATOM 2785 H2 HOH 914 18.816 5.755 -10.918 +ATOM 2786 O HOH 915 19.217 4.984 -8.215 +ATOM 2787 H1 HOH 915 19.816 5.262 -7.522 +ATOM 2788 H2 HOH 915 18.450 5.546 -8.109 +ATOM 2789 O HOH 916 19.217 4.984 -5.113 +ATOM 2790 H1 HOH 916 19.790 5.668 -4.767 +ATOM 2791 H2 HOH 916 19.554 4.811 -5.992 +ATOM 2792 O HOH 917 19.217 4.984 -2.011 +ATOM 2793 H1 HOH 917 19.990 4.869 -2.564 +ATOM 2794 H2 HOH 917 18.905 5.865 -2.216 +ATOM 2795 O HOH 918 19.217 4.984 1.091 +ATOM 2796 H1 HOH 918 20.052 4.522 1.022 +ATOM 2797 H2 HOH 918 18.960 4.880 2.007 +ATOM 2798 O HOH 919 19.217 4.984 4.193 +ATOM 2799 H1 HOH 919 19.975 4.910 3.613 +ATOM 2800 H2 HOH 919 18.938 5.895 4.107 +ATOM 2801 O HOH 920 19.217 4.984 7.295 +ATOM 2802 H1 HOH 920 18.942 5.557 8.010 +ATOM 2803 H2 HOH 920 18.539 5.090 6.628 +ATOM 2804 O HOH 921 19.217 4.984 10.397 +ATOM 2805 H1 HOH 921 19.501 4.681 9.535 +ATOM 2806 H2 HOH 921 19.797 5.719 10.596 +ATOM 2807 O HOH 922 19.217 4.984 13.499 +ATOM 2808 H1 HOH 922 18.854 4.308 12.928 +ATOM 2809 H2 HOH 922 18.641 5.738 13.375 +ATOM 2810 O HOH 923 19.217 8.086 -17.521 +ATOM 2811 H1 HOH 923 19.561 7.307 -17.957 +ATOM 2812 H2 HOH 923 19.943 8.399 -16.982 +ATOM 2813 O HOH 924 19.217 8.086 -14.419 +ATOM 2814 H1 HOH 924 18.399 8.470 -14.103 +ATOM 2815 H2 HOH 924 19.847 8.253 -13.718 +ATOM 2816 O HOH 925 19.217 8.086 -11.317 +ATOM 2817 H1 HOH 925 19.554 8.033 -12.211 +ATOM 2818 H2 HOH 925 19.807 8.697 -10.875 +ATOM 2819 O HOH 926 19.217 8.086 -8.215 +ATOM 2820 H1 HOH 926 19.959 8.661 -8.403 +ATOM 2821 H2 HOH 926 18.645 8.176 -8.977 +ATOM 2822 O HOH 927 19.217 8.086 -5.113 +ATOM 2823 H1 HOH 927 19.376 7.326 -4.553 +ATOM 2824 H2 HOH 927 20.089 8.363 -5.394 +ATOM 2825 O HOH 928 19.217 8.086 -2.011 +ATOM 2826 H1 HOH 928 19.099 7.157 -1.814 +ATOM 2827 H2 HOH 928 18.336 8.404 -2.207 +ATOM 2828 O HOH 929 19.217 8.086 1.091 +ATOM 2829 H1 HOH 929 19.760 8.874 1.104 +ATOM 2830 H2 HOH 929 19.753 7.432 0.642 +ATOM 2831 O HOH 930 19.217 8.086 4.193 +ATOM 2832 H1 HOH 930 18.743 8.112 3.362 +ATOM 2833 H2 HOH 930 18.929 7.273 4.608 +ATOM 2834 O HOH 931 19.217 8.086 7.295 +ATOM 2835 H1 HOH 931 18.958 8.903 6.870 +ATOM 2836 H2 HOH 931 20.174 8.117 7.310 +ATOM 2837 O HOH 932 19.217 8.086 10.397 +ATOM 2838 H1 HOH 932 19.862 7.439 10.114 +ATOM 2839 H2 HOH 932 18.931 8.510 9.588 +ATOM 2840 O HOH 933 19.217 8.086 13.499 +ATOM 2841 H1 HOH 933 19.738 7.546 14.093 +ATOM 2842 H2 HOH 933 18.549 8.481 14.059 +ATOM 2843 O HOH 934 19.217 11.188 -17.521 +ATOM 2844 H1 HOH 934 19.997 10.871 -17.066 +ATOM 2845 H2 HOH 934 19.554 11.796 -18.179 +ATOM 2846 O HOH 935 19.217 11.188 -14.419 +ATOM 2847 H1 HOH 935 18.416 11.416 -14.891 +ATOM 2848 H2 HOH 935 18.915 10.908 -13.555 +ATOM 2849 O HOH 936 19.217 11.188 -11.317 +ATOM 2850 H1 HOH 936 19.103 11.814 -10.602 +ATOM 2851 H2 HOH 936 19.187 10.331 -10.893 +ATOM 2852 O HOH 937 19.217 11.188 -8.215 +ATOM 2853 H1 HOH 937 19.208 10.430 -7.632 +ATOM 2854 H2 HOH 937 20.021 11.655 -7.988 +ATOM 2855 O HOH 938 19.217 11.188 -5.113 +ATOM 2856 H1 HOH 938 19.963 11.354 -4.537 +ATOM 2857 H2 HOH 938 19.602 11.098 -5.984 +ATOM 2858 O HOH 939 19.217 11.188 -2.011 +ATOM 2859 H1 HOH 939 19.941 10.814 -1.509 +ATOM 2860 H2 HOH 939 18.602 11.500 -1.348 +ATOM 2861 O HOH 940 19.217 11.188 1.091 +ATOM 2862 H1 HOH 940 18.736 10.817 0.351 +ATOM 2863 H2 HOH 940 18.569 11.249 1.792 +ATOM 2864 O HOH 941 19.217 11.188 4.193 +ATOM 2865 H1 HOH 941 19.027 11.326 3.265 +ATOM 2866 H2 HOH 941 18.767 11.905 4.639 +ATOM 2867 O HOH 942 19.217 11.188 7.295 +ATOM 2868 H1 HOH 942 19.933 11.042 6.677 +ATOM 2869 H2 HOH 942 18.480 11.463 6.750 +ATOM 2870 O HOH 943 19.217 11.188 10.397 +ATOM 2871 H1 HOH 943 19.869 11.166 9.697 +ATOM 2872 H2 HOH 943 18.647 11.923 10.171 +ATOM 2873 O HOH 944 19.217 11.188 13.499 +ATOM 2874 H1 HOH 944 19.575 11.397 12.637 +ATOM 2875 H2 HOH 944 18.862 10.305 13.404 +ATOM 2876 O HOH 945 19.217 14.290 -14.419 +ATOM 2877 H1 HOH 945 18.531 14.707 -14.940 +ATOM 2878 H2 HOH 945 18.750 13.674 -13.855 +ATOM 2879 O HOH 946 19.217 14.290 -11.317 +ATOM 2880 H1 HOH 946 19.025 15.024 -10.733 +ATOM 2881 H2 HOH 946 18.803 13.536 -10.899 +ATOM 2882 O HOH 947 19.217 14.290 -8.215 +ATOM 2883 H1 HOH 947 18.634 13.776 -8.773 +ATOM 2884 H2 HOH 947 20.071 13.868 -8.306 +ATOM 2885 O HOH 948 19.217 14.290 -5.113 +ATOM 2886 H1 HOH 948 18.886 13.855 -4.328 +ATOM 2887 H2 HOH 948 19.457 13.574 -5.701 +ATOM 2888 O HOH 949 19.217 14.290 -2.011 +ATOM 2889 H1 HOH 949 18.814 15.151 -2.124 +ATOM 2890 H2 HOH 949 19.061 13.841 -2.841 +ATOM 2891 O HOH 950 19.217 14.290 1.091 +ATOM 2892 H1 HOH 950 19.483 14.985 1.693 +ATOM 2893 H2 HOH 950 18.913 13.583 1.660 +ATOM 2894 O HOH 951 19.217 14.290 4.193 +ATOM 2895 H1 HOH 951 18.426 14.667 4.577 +ATOM 2896 H2 HOH 951 19.239 13.392 4.523 +ATOM 2897 O HOH 952 19.217 14.290 7.295 +ATOM 2898 H1 HOH 952 18.645 15.019 7.055 +ATOM 2899 H2 HOH 952 19.856 14.674 7.896 +ATOM 2900 O HOH 953 19.217 14.290 10.397 +ATOM 2901 H1 HOH 953 19.329 14.082 11.325 +ATOM 2902 H2 HOH 953 18.641 15.054 10.390 +ATOM 2903 O HOH 954 19.217 17.392 -14.419 +ATOM 2904 H1 HOH 954 18.398 17.799 -14.701 +ATOM 2905 H2 HOH 954 19.489 17.903 -13.657 +ATOM 2906 O HOH 955 19.217 17.392 -11.317 +ATOM 2907 H1 HOH 955 19.825 18.131 -11.282 +ATOM 2908 H2 HOH 955 19.561 16.769 -10.678 +ATOM 2909 O HOH 956 19.217 17.392 -8.215 +ATOM 2910 H1 HOH 956 19.198 16.687 -7.569 +ATOM 2911 H2 HOH 956 19.722 18.089 -7.795 +ATOM 2912 O HOH 957 19.217 17.392 -5.113 +ATOM 2913 H1 HOH 957 19.560 17.914 -5.839 +ATOM 2914 H2 HOH 957 18.544 17.945 -4.717 +ATOM 2915 O HOH 958 19.217 17.392 -2.011 +ATOM 2916 H1 HOH 958 18.920 16.719 -2.623 +ATOM 2917 H2 HOH 958 19.750 17.982 -2.544 +ATOM 2918 O HOH 959 19.217 17.392 1.091 +ATOM 2919 H1 HOH 959 18.786 17.033 1.866 +ATOM 2920 H2 HOH 959 18.577 17.284 0.388 +ATOM 2921 O HOH 960 19.217 17.392 4.193 +ATOM 2922 H1 HOH 960 20.158 17.243 4.289 +ATOM 2923 H2 HOH 960 19.061 17.338 3.251 +ATOM 2924 O HOH 961 19.217 17.392 7.295 +ATOM 2925 H1 HOH 961 19.899 17.241 7.950 +ATOM 2926 H2 HOH 961 18.982 18.314 7.403 +ATOM 2927 O HOH 962 19.217 17.392 10.397 +ATOM 2928 H1 HOH 962 18.759 17.778 11.144 +ATOM 2929 H2 HOH 962 18.788 17.771 9.630 +ATOM 2930 O HOH 963 19.217 20.494 -8.215 +ATOM 2931 H1 HOH 963 19.241 19.539 -8.264 +ATOM 2932 H2 HOH 963 19.640 20.786 -9.023 +ATOM 2933 O HOH 964 19.217 20.494 -5.113 +ATOM 2934 H1 HOH 964 18.595 21.020 -4.612 +ATOM 2935 H2 HOH 964 20.064 20.672 -4.705 +ATOM 2936 O HOH 965 19.217 20.494 -2.011 +ATOM 2937 H1 HOH 965 19.892 20.906 -2.551 +ATOM 2938 H2 HOH 965 18.542 21.166 -1.917 +ATOM 2939 O HOH 966 19.217 20.494 1.091 +ATOM 2940 H1 HOH 966 18.783 21.143 0.538 +ATOM 2941 H2 HOH 966 19.902 20.124 0.534 +ATOM 2942 O HOH 967 19.217 20.494 4.193 +ATOM 2943 H1 HOH 967 18.570 20.591 3.494 +ATOM 2944 H2 HOH 967 18.700 20.293 4.973 +ATOM 2945 O HOH 968 22.319 -10.526 -2.011 +ATOM 2946 H1 HOH 968 22.694 -11.149 -1.389 +ATOM 2947 H2 HOH 968 22.779 -9.706 -1.835 +ATOM 2948 O HOH 969 22.319 -7.424 -11.317 +ATOM 2949 H1 HOH 969 21.578 -8.025 -11.393 +ATOM 2950 H2 HOH 969 22.274 -7.100 -10.418 +ATOM 2951 O HOH 970 22.319 -7.424 -8.215 +ATOM 2952 H1 HOH 970 21.689 -8.137 -8.109 +ATOM 2953 H2 HOH 970 22.319 -6.976 -7.370 +ATOM 2954 O HOH 971 22.319 -7.424 -5.113 +ATOM 2955 H1 HOH 971 21.816 -6.782 -5.613 +ATOM 2956 H2 HOH 971 23.172 -7.451 -5.547 +ATOM 2957 O HOH 972 22.319 -7.424 -2.011 +ATOM 2958 H1 HOH 972 22.574 -6.612 -1.574 +ATOM 2959 H2 HOH 972 21.484 -7.220 -2.430 +ATOM 2960 O HOH 973 22.319 -7.424 1.091 +ATOM 2961 H1 HOH 973 22.060 -6.631 0.623 +ATOM 2962 H2 HOH 973 22.687 -7.106 1.916 +ATOM 2963 O HOH 974 22.319 -7.424 4.193 +ATOM 2964 H1 HOH 974 21.809 -7.733 3.445 +ATOM 2965 H2 HOH 974 23.033 -8.057 4.274 +ATOM 2966 O HOH 975 22.319 -7.424 7.295 +ATOM 2967 H1 HOH 975 22.333 -6.541 6.928 +ATOM 2968 H2 HOH 975 23.136 -7.822 6.995 +ATOM 2969 O HOH 976 22.319 -4.322 -14.419 +ATOM 2970 H1 HOH 976 21.767 -4.283 -15.200 +ATOM 2971 H2 HOH 976 21.709 -4.492 -13.702 +ATOM 2972 O HOH 977 22.319 -4.322 -11.317 +ATOM 2973 H1 HOH 977 21.863 -5.095 -11.650 +ATOM 2974 H2 HOH 977 21.841 -4.083 -10.524 +ATOM 2975 O HOH 978 22.319 -4.322 -8.215 +ATOM 2976 H1 HOH 978 22.701 -3.722 -8.856 +ATOM 2977 H2 HOH 978 21.921 -3.751 -7.559 +ATOM 2978 O HOH 979 22.319 -4.322 -5.113 +ATOM 2979 H1 HOH 979 21.622 -4.420 -4.465 +ATOM 2980 H2 HOH 979 22.124 -4.983 -5.777 +ATOM 2981 O HOH 980 22.319 -4.322 -2.011 +ATOM 2982 H1 HOH 980 21.437 -4.354 -2.381 +ATOM 2983 H2 HOH 980 22.511 -3.388 -1.928 +ATOM 2984 O HOH 981 22.319 -4.322 1.091 +ATOM 2985 H1 HOH 981 21.691 -3.636 0.866 +ATOM 2986 H2 HOH 981 22.713 -4.571 0.255 +ATOM 2987 O HOH 982 22.319 -4.322 4.193 +ATOM 2988 H1 HOH 982 22.185 -3.635 3.540 +ATOM 2989 H2 HOH 982 21.695 -4.118 4.889 +ATOM 2990 O HOH 983 22.319 -4.322 7.295 +ATOM 2991 H1 HOH 983 21.876 -3.479 7.388 +ATOM 2992 H2 HOH 983 21.651 -4.970 7.518 +ATOM 2993 O HOH 984 22.319 -4.322 10.397 +ATOM 2994 H1 HOH 984 22.842 -3.536 10.551 +ATOM 2995 H2 HOH 984 21.469 -4.126 10.791 +ATOM 2996 O HOH 985 22.319 -1.220 -14.419 +ATOM 2997 H1 HOH 985 21.785 -0.599 -13.924 +ATOM 2998 H2 HOH 985 21.702 -1.893 -14.705 +ATOM 2999 O HOH 986 22.319 -1.220 -11.317 +ATOM 3000 H1 HOH 986 21.730 -1.200 -12.071 +ATOM 3001 H2 HOH 986 22.501 -0.300 -11.128 +ATOM 3002 O HOH 987 22.319 -1.220 -8.215 +ATOM 3003 H1 HOH 987 21.654 -1.773 -7.805 +ATOM 3004 H2 HOH 987 22.399 -0.467 -7.630 +ATOM 3005 O HOH 988 22.319 -1.220 -5.113 +ATOM 3006 H1 HOH 988 22.553 -0.630 -5.830 +ATOM 3007 H2 HOH 988 21.608 -1.755 -5.465 +ATOM 3008 O HOH 989 22.319 -1.220 -2.011 +ATOM 3009 H1 HOH 989 21.729 -0.706 -1.460 +ATOM 3010 H2 HOH 989 21.748 -1.624 -2.664 +ATOM 3011 O HOH 990 22.319 -1.220 1.091 +ATOM 3012 H1 HOH 990 22.189 -0.997 0.170 +ATOM 3013 H2 HOH 990 21.484 -1.012 1.508 +ATOM 3014 O HOH 991 22.319 -1.220 4.193 +ATOM 3015 H1 HOH 991 21.574 -1.783 4.403 +ATOM 3016 H2 HOH 991 22.585 -1.492 3.315 +ATOM 3017 O HOH 992 22.319 -1.220 7.295 +ATOM 3018 H1 HOH 992 23.154 -1.463 7.696 +ATOM 3019 H2 HOH 992 21.778 -2.006 7.373 +ATOM 3020 O HOH 993 22.319 -1.220 10.397 +ATOM 3021 H1 HOH 993 22.995 -0.562 10.235 +ATOM 3022 H2 HOH 993 22.333 -1.776 9.618 +ATOM 3023 O HOH 994 22.319 1.882 -14.419 +ATOM 3024 H1 HOH 994 22.144 1.074 -14.902 +ATOM 3025 H2 HOH 994 21.925 2.571 -14.953 +ATOM 3026 O HOH 995 22.319 1.882 -11.317 +ATOM 3027 H1 HOH 995 22.924 2.349 -11.894 +ATOM 3028 H2 HOH 995 22.305 2.401 -10.513 +ATOM 3029 O HOH 996 22.319 1.882 -8.215 +ATOM 3030 H1 HOH 996 22.302 2.773 -8.565 +ATOM 3031 H2 HOH 996 22.357 1.321 -8.989 +ATOM 3032 O HOH 997 22.319 1.882 -5.113 +ATOM 3033 H1 HOH 997 22.301 1.024 -4.690 +ATOM 3034 H2 HOH 997 21.682 1.813 -5.823 +ATOM 3035 O HOH 998 22.319 1.882 -2.011 +ATOM 3036 H1 HOH 998 21.846 1.252 -2.553 +ATOM 3037 H2 HOH 998 23.105 1.414 -1.730 +ATOM 3038 O HOH 999 22.319 1.882 1.091 +ATOM 3039 H1 HOH 999 21.949 2.388 0.368 +ATOM 3040 H2 HOH 999 22.923 1.269 0.671 +ATOM 3041 O HOH 1000 22.319 1.882 4.193 +ATOM 3042 H1 HOH 1000 22.606 1.682 5.084 +ATOM 3043 H2 HOH 1000 22.672 1.168 3.662 +ATOM 3044 O HOH 1001 22.319 1.882 7.295 +ATOM 3045 H1 HOH 1001 22.251 2.592 6.657 +ATOM 3046 H2 HOH 1001 21.902 1.134 6.867 +ATOM 3047 O HOH 1002 22.319 1.882 10.397 +ATOM 3048 H1 HOH 1002 22.275 2.762 10.024 +ATOM 3049 H2 HOH 1002 21.730 1.911 11.150 +ATOM 3050 O HOH 1003 22.319 4.984 -17.521 +ATOM 3051 H1 HOH 1003 21.824 4.603 -18.246 +ATOM 3052 H2 HOH 1003 22.947 4.304 -17.276 +ATOM 3053 O HOH 1004 22.319 4.984 -14.419 +ATOM 3054 H1 HOH 1004 22.985 5.641 -14.623 +ATOM 3055 H2 HOH 1004 21.537 5.283 -14.882 +ATOM 3056 O HOH 1005 22.319 4.984 -11.317 +ATOM 3057 H1 HOH 1005 22.006 4.956 -10.413 +ATOM 3058 H2 HOH 1005 21.627 4.561 -11.825 +ATOM 3059 O HOH 1006 22.319 4.984 -8.215 +ATOM 3060 H1 HOH 1006 22.516 4.306 -8.861 +ATOM 3061 H2 HOH 1006 21.708 4.567 -7.608 +ATOM 3062 O HOH 1007 22.319 4.984 -5.113 +ATOM 3063 H1 HOH 1007 21.545 4.800 -5.645 +ATOM 3064 H2 HOH 1007 23.038 4.563 -5.583 +ATOM 3065 O HOH 1008 22.319 4.984 -2.011 +ATOM 3066 H1 HOH 1008 22.986 4.716 -1.379 +ATOM 3067 H2 HOH 1008 21.695 4.258 -2.023 +ATOM 3068 O HOH 1009 22.319 4.984 1.091 +ATOM 3069 H1 HOH 1009 22.890 5.456 1.697 +ATOM 3070 H2 HOH 1009 21.519 5.508 1.058 +ATOM 3071 O HOH 1010 22.319 4.984 4.193 +ATOM 3072 H1 HOH 1010 23.196 5.268 4.450 +ATOM 3073 H2 HOH 1010 21.797 5.065 4.991 +ATOM 3074 O HOH 1011 22.319 4.984 7.295 +ATOM 3075 H1 HOH 1011 21.948 5.111 8.168 +ATOM 3076 H2 HOH 1011 22.352 4.034 7.185 +ATOM 3077 O HOH 1012 22.319 4.984 10.397 +ATOM 3078 H1 HOH 1012 21.802 4.325 9.934 +ATOM 3079 H2 HOH 1012 22.395 5.709 9.777 +ATOM 3080 O HOH 1013 22.319 4.984 13.499 +ATOM 3081 H1 HOH 1013 22.881 4.285 13.167 +ATOM 3082 H2 HOH 1013 22.005 5.433 12.715 +ATOM 3083 O HOH 1014 22.319 8.086 -14.419 +ATOM 3084 H1 HOH 1014 21.910 8.943 -14.534 +ATOM 3085 H2 HOH 1014 21.818 7.673 -13.716 +ATOM 3086 O HOH 1015 22.319 8.086 -11.317 +ATOM 3087 H1 HOH 1015 22.196 7.658 -12.164 +ATOM 3088 H2 HOH 1015 23.046 8.693 -11.459 +ATOM 3089 O HOH 1016 22.319 8.086 -8.215 +ATOM 3090 H1 HOH 1016 21.686 7.514 -7.782 +ATOM 3091 H2 HOH 1016 21.814 8.862 -8.459 +ATOM 3092 O HOH 1017 22.319 8.086 -5.113 +ATOM 3093 H1 HOH 1017 22.810 7.875 -5.907 +ATOM 3094 H2 HOH 1017 22.530 7.378 -4.505 +ATOM 3095 O HOH 1018 22.319 8.086 -2.011 +ATOM 3096 H1 HOH 1018 22.091 8.831 -2.567 +ATOM 3097 H2 HOH 1018 21.477 7.708 -1.758 +ATOM 3098 O HOH 1019 22.319 8.086 1.091 +ATOM 3099 H1 HOH 1019 22.542 8.982 0.840 +ATOM 3100 H2 HOH 1019 23.089 7.771 1.564 +ATOM 3101 O HOH 1020 22.319 8.086 4.193 +ATOM 3102 H1 HOH 1020 22.328 8.854 4.764 +ATOM 3103 H2 HOH 1020 23.229 7.788 4.178 +ATOM 3104 O HOH 1021 22.319 8.086 7.295 +ATOM 3105 H1 HOH 1021 22.832 8.667 6.734 +ATOM 3106 H2 HOH 1021 21.411 8.351 7.150 +ATOM 3107 O HOH 1022 22.319 8.086 10.397 +ATOM 3108 H1 HOH 1022 21.558 7.593 10.093 +ATOM 3109 H2 HOH 1022 22.792 7.474 10.961 +ATOM 3110 O HOH 1023 22.319 11.188 -14.419 +ATOM 3111 H1 HOH 1023 22.151 11.422 -15.332 +ATOM 3112 H2 HOH 1023 21.458 10.964 -14.066 +ATOM 3113 O HOH 1024 22.319 11.188 -11.317 +ATOM 3114 H1 HOH 1024 21.669 11.184 -12.020 +ATOM 3115 H2 HOH 1024 21.939 11.750 -10.642 +ATOM 3116 O HOH 1025 22.319 11.188 -8.215 +ATOM 3117 H1 HOH 1025 22.570 10.790 -9.048 +ATOM 3118 H2 HOH 1025 21.653 11.834 -8.449 +ATOM 3119 O HOH 1026 22.319 11.188 -5.113 +ATOM 3120 H1 HOH 1026 22.261 10.816 -5.993 +ATOM 3121 H2 HOH 1026 22.746 10.508 -4.593 +ATOM 3122 O HOH 1027 22.319 11.188 -2.011 +ATOM 3123 H1 HOH 1027 21.740 11.731 -1.476 +ATOM 3124 H2 HOH 1027 22.206 11.522 -2.901 +ATOM 3125 O HOH 1028 22.319 11.188 1.091 +ATOM 3126 H1 HOH 1028 23.038 11.814 1.175 +ATOM 3127 H2 HOH 1028 22.201 11.084 0.147 +ATOM 3128 O HOH 1029 22.319 11.188 4.193 +ATOM 3129 H1 HOH 1029 23.178 10.768 4.157 +ATOM 3130 H2 HOH 1029 22.396 11.830 4.899 +ATOM 3131 O HOH 1030 22.319 11.188 7.295 +ATOM 3132 H1 HOH 1030 21.607 11.180 7.934 +ATOM 3133 H2 HOH 1030 22.916 11.866 7.611 +ATOM 3134 O HOH 1031 22.319 11.188 10.397 +ATOM 3135 H1 HOH 1031 22.508 10.368 10.853 +ATOM 3136 H2 HOH 1031 23.070 11.319 9.818 +ATOM 3137 O HOH 1032 22.319 14.290 -14.419 +ATOM 3138 H1 HOH 1032 22.897 14.116 -15.162 +ATOM 3139 H2 HOH 1032 22.383 15.236 -14.289 +ATOM 3140 O HOH 1033 22.319 14.290 -11.317 +ATOM 3141 H1 HOH 1033 23.071 14.787 -11.640 +ATOM 3142 H2 HOH 1033 22.462 13.401 -11.642 +ATOM 3143 O HOH 1034 22.319 14.290 -8.215 +ATOM 3144 H1 HOH 1034 21.374 14.361 -8.082 +ATOM 3145 H2 HOH 1034 22.527 14.987 -8.837 +ATOM 3146 O HOH 1035 22.319 14.290 -5.113 +ATOM 3147 H1 HOH 1035 21.618 13.647 -5.215 +ATOM 3148 H2 HOH 1035 22.291 14.806 -5.919 +ATOM 3149 O HOH 1036 22.319 14.290 -2.011 +ATOM 3150 H1 HOH 1036 22.703 15.102 -1.678 +ATOM 3151 H2 HOH 1036 21.521 14.568 -2.460 +ATOM 3152 O HOH 1037 22.319 14.290 1.091 +ATOM 3153 H1 HOH 1037 21.702 15.004 0.929 +ATOM 3154 H2 HOH 1037 23.067 14.486 0.526 +ATOM 3155 O HOH 1038 22.319 14.290 4.193 +ATOM 3156 H1 HOH 1038 21.559 13.815 4.527 +ATOM 3157 H2 HOH 1038 23.032 13.652 4.221 +ATOM 3158 O HOH 1039 22.319 14.290 7.295 +ATOM 3159 H1 HOH 1039 22.047 13.985 8.160 +ATOM 3160 H2 HOH 1039 22.989 14.950 7.474 +ATOM 3161 O HOH 1040 22.319 14.290 10.397 +ATOM 3162 H1 HOH 1040 22.104 14.428 9.475 +ATOM 3163 H2 HOH 1040 23.138 13.795 10.381 +ATOM 3164 O HOH 1041 22.319 17.392 -11.317 +ATOM 3165 H1 HOH 1041 21.697 17.179 -12.012 +ATOM 3166 H2 HOH 1041 21.796 17.850 -10.659 +ATOM 3167 O HOH 1042 22.319 17.392 -8.215 +ATOM 3168 H1 HOH 1042 21.531 16.855 -8.141 +ATOM 3169 H2 HOH 1042 22.245 18.027 -7.502 +ATOM 3170 O HOH 1043 22.319 17.392 -5.113 +ATOM 3171 H1 HOH 1043 21.725 16.706 -4.810 +ATOM 3172 H2 HOH 1043 22.534 17.890 -4.324 +ATOM 3173 O HOH 1044 22.319 17.392 -2.011 +ATOM 3174 H1 HOH 1044 21.788 17.658 -2.761 +ATOM 3175 H2 HOH 1044 21.711 17.401 -1.272 +ATOM 3176 O HOH 1045 22.319 17.392 1.091 +ATOM 3177 H1 HOH 1045 22.936 16.855 1.588 +ATOM 3178 H2 HOH 1045 22.594 17.293 0.180 +ATOM 3179 O HOH 1046 22.319 17.392 4.193 +ATOM 3180 H1 HOH 1046 22.860 18.127 4.482 +ATOM 3181 H2 HOH 1046 21.476 17.531 4.625 +ATOM 3182 O HOH 1047 22.319 17.392 7.295 +ATOM 3183 H1 HOH 1047 21.551 17.866 6.977 +ATOM 3184 H2 HOH 1047 23.026 17.660 6.709 +ATOM 3185 O HOH 1048 22.319 20.494 -2.011 +ATOM 3186 H1 HOH 1048 22.172 21.261 -2.565 +ATOM 3187 H2 HOH 1048 21.975 20.748 -1.155 +ATOM 3188 O HOH 1049 25.421 -7.424 -2.011 +ATOM 3189 H1 HOH 1049 24.706 -7.986 -2.308 +ATOM 3190 H2 HOH 1049 25.750 -7.852 -1.220 +ATOM 3191 O HOH 1050 25.421 -4.322 -8.215 +ATOM 3192 H1 HOH 1050 26.052 -5.026 -8.365 +ATOM 3193 H2 HOH 1050 25.805 -3.802 -7.510 +ATOM 3194 O HOH 1051 25.421 -4.322 -5.113 +ATOM 3195 H1 HOH 1051 25.965 -4.465 -5.888 +ATOM 3196 H2 HOH 1051 24.527 -4.286 -5.451 +ATOM 3197 O HOH 1052 25.421 -4.322 -2.011 +ATOM 3198 H1 HOH 1052 25.842 -5.112 -2.350 +ATOM 3199 H2 HOH 1052 24.702 -4.646 -1.469 +ATOM 3200 O HOH 1053 25.421 -4.322 1.091 +ATOM 3201 H1 HOH 1053 24.875 -3.809 0.496 +ATOM 3202 H2 HOH 1053 26.024 -4.794 0.517 +ATOM 3203 O HOH 1054 25.421 -4.322 4.193 +ATOM 3204 H1 HOH 1054 26.269 -4.698 4.431 +ATOM 3205 H2 HOH 1054 25.337 -3.549 4.750 +ATOM 3206 O HOH 1055 25.421 -1.220 -11.317 +ATOM 3207 H1 HOH 1055 25.981 -1.985 -11.189 +ATOM 3208 H2 HOH 1055 25.572 -0.963 -12.227 +ATOM 3209 O HOH 1056 25.421 -1.220 -8.215 +ATOM 3210 H1 HOH 1056 25.583 -1.988 -7.668 +ATOM 3211 H2 HOH 1056 26.003 -1.334 -8.967 +ATOM 3212 O HOH 1057 25.421 -1.220 -5.113 +ATOM 3213 H1 HOH 1057 24.876 -1.713 -4.500 +ATOM 3214 H2 HOH 1057 24.803 -0.864 -5.751 +ATOM 3215 O HOH 1058 25.421 -1.220 -2.011 +ATOM 3216 H1 HOH 1058 24.813 -1.772 -1.520 +ATOM 3217 H2 HOH 1058 24.937 -0.971 -2.798 +ATOM 3218 O HOH 1059 25.421 -1.220 1.091 +ATOM 3219 H1 HOH 1059 26.086 -1.244 1.779 +ATOM 3220 H2 HOH 1059 24.981 -2.067 1.154 +ATOM 3221 O HOH 1060 25.421 -1.220 4.193 +ATOM 3222 H1 HOH 1060 26.116 -0.756 4.660 +ATOM 3223 H2 HOH 1060 24.732 -0.566 4.076 +ATOM 3224 O HOH 1061 25.421 -1.220 7.295 +ATOM 3225 H1 HOH 1061 25.994 -1.463 8.023 +ATOM 3226 H2 HOH 1061 25.460 -1.968 6.699 +ATOM 3227 O HOH 1062 25.421 1.882 -11.317 +ATOM 3228 H1 HOH 1062 25.490 1.560 -12.216 +ATOM 3229 H2 HOH 1062 24.875 2.665 -11.384 +ATOM 3230 O HOH 1063 25.421 1.882 -8.215 +ATOM 3231 H1 HOH 1063 25.434 2.834 -8.314 +ATOM 3232 H2 HOH 1063 24.780 1.582 -8.859 +ATOM 3233 O HOH 1064 25.421 1.882 -5.113 +ATOM 3234 H1 HOH 1064 25.777 2.404 -4.394 +ATOM 3235 H2 HOH 1064 25.086 1.091 -4.692 +ATOM 3236 O HOH 1065 25.421 1.882 -2.011 +ATOM 3237 H1 HOH 1065 25.883 2.190 -2.791 +ATOM 3238 H2 HOH 1065 24.884 1.153 -2.322 +ATOM 3239 O HOH 1066 25.421 1.882 1.091 +ATOM 3240 H1 HOH 1066 25.310 1.245 0.385 +ATOM 3241 H2 HOH 1066 24.659 1.751 1.655 +ATOM 3242 O HOH 1067 25.421 1.882 4.193 +ATOM 3243 H1 HOH 1067 25.480 1.170 4.830 +ATOM 3244 H2 HOH 1067 24.502 2.146 4.213 +ATOM 3245 O HOH 1068 25.421 1.882 7.295 +ATOM 3246 H1 HOH 1068 25.606 2.758 6.956 +ATOM 3247 H2 HOH 1068 24.484 1.892 7.490 +ATOM 3248 O HOH 1069 25.421 4.984 -14.419 +ATOM 3249 H1 HOH 1069 25.859 4.412 -13.789 +ATOM 3250 H2 HOH 1069 24.604 4.532 -14.626 +ATOM 3251 O HOH 1070 25.421 4.984 -11.317 +ATOM 3252 H1 HOH 1070 25.013 4.175 -11.010 +ATOM 3253 H2 HOH 1070 25.991 5.254 -10.598 +ATOM 3254 O HOH 1071 25.421 4.984 -8.215 +ATOM 3255 H1 HOH 1071 26.176 4.672 -7.717 +ATOM 3256 H2 HOH 1071 25.182 4.246 -8.776 +ATOM 3257 O HOH 1072 25.421 4.984 -5.113 +ATOM 3258 H1 HOH 1072 25.914 4.441 -5.728 +ATOM 3259 H2 HOH 1072 25.551 4.563 -4.264 +ATOM 3260 O HOH 1073 25.421 4.984 -2.011 +ATOM 3261 H1 HOH 1073 26.193 4.471 -2.252 +ATOM 3262 H2 HOH 1073 25.071 5.296 -2.845 +ATOM 3263 O HOH 1074 25.421 4.984 1.091 +ATOM 3264 H1 HOH 1074 25.752 4.109 0.888 +ATOM 3265 H2 HOH 1074 26.103 5.377 1.636 +ATOM 3266 O HOH 1075 25.421 4.984 4.193 +ATOM 3267 H1 HOH 1075 26.130 4.423 3.878 +ATOM 3268 H2 HOH 1075 25.866 5.751 4.555 +ATOM 3269 O HOH 1076 25.421 4.984 7.295 +ATOM 3270 H1 HOH 1076 25.995 4.976 6.530 +ATOM 3271 H2 HOH 1076 25.990 5.247 8.019 +ATOM 3272 O HOH 1077 25.421 4.984 10.397 +ATOM 3273 H1 HOH 1077 26.055 5.536 9.939 +ATOM 3274 H2 HOH 1077 24.709 4.865 9.769 +ATOM 3275 O HOH 1078 25.421 8.086 -11.317 +ATOM 3276 H1 HOH 1078 25.115 8.760 -11.924 +ATOM 3277 H2 HOH 1078 25.693 8.570 -10.538 +ATOM 3278 O HOH 1079 25.421 8.086 -8.215 +ATOM 3279 H1 HOH 1079 24.775 7.727 -8.822 +ATOM 3280 H2 HOH 1079 26.068 7.388 -8.113 +ATOM 3281 O HOH 1080 25.421 8.086 -5.113 +ATOM 3282 H1 HOH 1080 24.502 8.194 -4.870 +ATOM 3283 H2 HOH 1080 25.742 8.979 -5.240 +ATOM 3284 O HOH 1081 25.421 8.086 -2.011 +ATOM 3285 H1 HOH 1081 26.133 7.451 -1.940 +ATOM 3286 H2 HOH 1081 25.552 8.499 -2.865 +ATOM 3287 O HOH 1082 25.421 8.086 1.091 +ATOM 3288 H1 HOH 1082 26.238 7.756 1.465 +ATOM 3289 H2 HOH 1082 25.694 8.789 0.502 +ATOM 3290 O HOH 1083 25.421 8.086 4.193 +ATOM 3291 H1 HOH 1083 24.646 7.589 3.933 +ATOM 3292 H2 HOH 1083 25.147 9.001 4.144 +ATOM 3293 O HOH 1084 25.421 8.086 7.295 +ATOM 3294 H1 HOH 1084 26.084 7.411 7.439 +ATOM 3295 H2 HOH 1084 24.685 7.820 7.846 +ATOM 3296 O HOH 1085 25.421 11.188 -11.317 +ATOM 3297 H1 HOH 1085 25.880 10.632 -11.946 +ATOM 3298 H2 HOH 1085 25.637 10.813 -10.463 +ATOM 3299 O HOH 1086 25.421 11.188 -8.215 +ATOM 3300 H1 HOH 1086 26.178 10.695 -8.531 +ATOM 3301 H2 HOH 1086 24.984 10.594 -7.606 +ATOM 3302 O HOH 1087 25.421 11.188 -5.113 +ATOM 3303 H1 HOH 1087 26.226 11.703 -5.058 +ATOM 3304 H2 HOH 1087 25.180 11.219 -6.039 +ATOM 3305 O HOH 1088 25.421 11.188 -2.011 +ATOM 3306 H1 HOH 1088 25.157 10.396 -2.478 +ATOM 3307 H2 HOH 1088 26.297 10.991 -1.680 +ATOM 3308 O HOH 1089 25.421 11.188 1.091 +ATOM 3309 H1 HOH 1089 26.050 11.567 1.705 +ATOM 3310 H2 HOH 1089 25.906 10.489 0.653 +ATOM 3311 O HOH 1090 25.421 11.188 4.193 +ATOM 3312 H1 HOH 1090 24.713 10.710 4.623 +ATOM 3313 H2 HOH 1090 25.620 11.910 4.789 +ATOM 3314 O HOH 1091 25.421 11.188 7.295 +ATOM 3315 H1 HOH 1091 25.778 10.300 7.272 +ATOM 3316 H2 HOH 1091 24.863 11.243 6.520 +ATOM 3317 O HOH 1092 25.421 14.290 -8.215 +ATOM 3318 H1 HOH 1092 25.796 14.837 -7.525 +ATOM 3319 H2 HOH 1092 24.662 13.875 -7.806 +ATOM 3320 O HOH 1093 25.421 14.290 -5.113 +ATOM 3321 H1 HOH 1093 24.674 14.454 -4.537 +ATOM 3322 H2 HOH 1093 25.430 13.340 -5.231 +ATOM 3323 O HOH 1094 25.421 14.290 -2.011 +ATOM 3324 H1 HOH 1094 26.273 14.723 -2.071 +ATOM 3325 H2 HOH 1094 25.194 14.079 -2.916 +ATOM 3326 O HOH 1095 25.421 14.290 1.091 +ATOM 3327 H1 HOH 1095 25.221 13.664 1.786 +ATOM 3328 H2 HOH 1095 24.710 14.183 0.460 +ATOM 3329 O HOH 1096 25.421 14.290 4.193 +ATOM 3330 H1 HOH 1096 25.188 14.581 5.075 +ATOM 3331 H2 HOH 1096 26.162 13.699 4.324 +ATOM 3332 O HOH 1097 25.421 17.392 -2.011 +ATOM 3333 H1 HOH 1097 25.964 17.957 -2.561 +ATOM 3334 H2 HOH 1097 26.046 16.828 -1.557 +ATOM 3335 O HOH 1098 28.523 -1.220 -5.113 +ATOM 3336 H1 HOH 1098 29.208 -1.241 -4.445 +ATOM 3337 H2 HOH 1098 28.173 -2.111 -5.125 +ATOM 3338 O HOH 1099 28.523 -1.220 -2.011 +ATOM 3339 H1 HOH 1099 28.430 -0.467 -1.427 +ATOM 3340 H2 HOH 1099 28.763 -1.944 -1.433 +ATOM 3341 O HOH 1100 28.523 -1.220 1.091 +ATOM 3342 H1 HOH 1100 28.373 -0.386 0.647 +ATOM 3343 H2 HOH 1100 28.501 -1.873 0.391 +ATOM 3344 O HOH 1101 28.523 1.882 -8.215 +ATOM 3345 H1 HOH 1101 27.893 1.224 -7.922 +ATOM 3346 H2 HOH 1101 28.670 1.678 -9.139 +ATOM 3347 O HOH 1102 28.523 1.882 -5.113 +ATOM 3348 H1 HOH 1102 29.265 2.159 -5.650 +ATOM 3349 H2 HOH 1102 28.201 2.691 -4.717 +ATOM 3350 O HOH 1103 28.523 1.882 -2.011 +ATOM 3351 H1 HOH 1103 27.899 1.161 -1.932 +ATOM 3352 H2 HOH 1103 28.261 2.340 -2.809 +ATOM 3353 O HOH 1104 28.523 1.882 1.091 +ATOM 3354 H1 HOH 1104 28.631 1.188 0.441 +ATOM 3355 H2 HOH 1104 29.400 2.251 1.195 +ATOM 3356 O HOH 1105 28.523 1.882 4.193 +ATOM 3357 H1 HOH 1105 28.142 2.455 3.528 +ATOM 3358 H2 HOH 1105 27.920 1.141 4.247 +ATOM 3359 O HOH 1106 28.523 4.984 -8.215 +ATOM 3360 H1 HOH 1106 28.189 4.243 -7.710 +ATOM 3361 H2 HOH 1106 29.434 4.756 -8.402 +ATOM 3362 O HOH 1107 28.523 4.984 -5.113 +ATOM 3363 H1 HOH 1107 27.954 4.509 -5.718 +ATOM 3364 H2 HOH 1107 29.395 4.921 -5.504 +ATOM 3365 O HOH 1108 28.523 4.984 -2.011 +ATOM 3366 H1 HOH 1108 28.756 5.229 -1.116 +ATOM 3367 H2 HOH 1108 29.120 5.491 -2.561 +ATOM 3368 O HOH 1109 28.523 4.984 1.091 +ATOM 3369 H1 HOH 1109 28.099 4.521 1.813 +ATOM 3370 H2 HOH 1109 28.340 4.447 0.320 +ATOM 3371 O HOH 1110 28.523 4.984 4.193 +ATOM 3372 H1 HOH 1110 28.737 5.356 5.049 +ATOM 3373 H2 HOH 1110 27.567 4.974 4.168 +ATOM 3374 O HOH 1111 28.523 8.086 -8.215 +ATOM 3375 H1 HOH 1111 28.711 7.495 -7.486 +ATOM 3376 H2 HOH 1111 27.840 7.641 -8.715 +ATOM 3377 O HOH 1112 28.523 8.086 -5.113 +ATOM 3378 H1 HOH 1112 28.841 8.732 -5.744 +ATOM 3379 H2 HOH 1112 28.020 7.465 -5.639 +ATOM 3380 O HOH 1113 28.523 8.086 -2.011 +ATOM 3381 H1 HOH 1113 27.937 8.837 -1.925 +ATOM 3382 H2 HOH 1113 29.149 8.347 -2.687 +ATOM 3383 O HOH 1114 28.523 8.086 1.091 +ATOM 3384 H1 HOH 1114 27.878 8.182 0.391 +ATOM 3385 H2 HOH 1114 28.748 8.984 1.335 +ATOM 3386 O HOH 1115 28.523 8.086 4.193 +ATOM 3387 H1 HOH 1115 29.191 8.396 4.805 +ATOM 3388 H2 HOH 1115 28.990 7.975 3.365 +ATOM 3389 O HOH 1116 28.523 11.188 -5.113 +ATOM 3390 H1 HOH 1116 27.826 11.833 -4.992 +ATOM 3391 H2 HOH 1116 29.317 11.711 -5.228 +ATOM 3392 O HOH 1117 28.523 11.188 -2.011 +ATOM 3393 H1 HOH 1117 29.317 11.192 -1.476 +ATOM 3394 H2 HOH 1117 28.835 11.028 -2.902 +ATOM 3395 O HOH 1118 28.523 11.188 1.091 +ATOM 3396 H1 HOH 1118 28.107 12.033 0.921 +ATOM 3397 H2 HOH 1118 29.115 11.059 0.350 diff --git a/tests/test1/nc24/lig_w.top b/tests/test1/nc24/lig_w.top new file mode 100644 index 0000000..8d4e734 --- /dev/null +++ b/tests/test1/nc24/lig_w.top @@ -0,0 +1,6399 @@ +Q topology file +TITLE lig_w +DATE 20190124 +VERSION 6.01 +LIB_FILES lig.lib;qoplsaa.lib +FORCEFIELD Q-OPLSAA +FF_TYPE 2 +PRM_FILE qoplsaa.prm +END of header + 3397 46 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) + 14.157 4.397 -0.972 12.973 3.895 -1.402 + 12.074 4.946 -1.543 12.746 6.108 -1.192 + 12.105 7.355 -1.227 10.756 7.400 -1.631 + 10.052 6.221 -1.995 10.729 4.976 -1.946 + 8.695 6.291 -2.397 8.016 7.299 -2.088 + 8.149 5.289 -3.141 6.874 5.218 -3.607 + 6.681 4.675 -4.889 5.389 4.539 -5.442 + 4.282 4.952 -4.668 4.442 5.486 -3.370 + 5.749 5.607 -2.852 3.319 5.883 -2.605 + 3.444 6.326 -1.440 5.210 3.999 -6.738 + 4.072 3.873 -7.244 14.042 5.744 -0.844 + 14.950 6.527 -0.489 12.725 2.689 -1.627 + 15.341 3.637 -0.718 15.683 3.612 0.718 + 16.878 4.182 1.197 17.169 4.142 2.522 + 16.348 3.567 3.435 15.143 2.982 3.016 + 14.817 3.008 1.650 12.602 8.209 -0.968 + 10.285 8.306 -1.659 10.256 4.105 -2.193 + 8.744 4.571 -3.405 7.497 4.379 -5.429 + 3.340 4.859 -5.056 5.887 5.978 -1.910 + 15.207 2.606 -1.054 16.159 4.068 -1.300 + 17.529 4.630 0.551 16.606 3.559 4.422 + 14.515 2.546 3.691 13.944 2.586 1.333 + 2.153 5.803 -3.060 6.186 3.623 -7.431 + -8.701 -1.220 -5.113 -7.921 -1.477 -4.621 + -8.875 -1.962 -5.692 -8.701 -1.220 -2.011 + -8.335 -1.836 -2.645 -8.343 -1.500 -1.169 + -8.701 -1.220 1.091 -8.866 -0.818 1.944 + -9.502 -1.059 0.592 -8.701 1.882 -8.215 + -8.761 2.505 -7.491 -7.944 1.338 -8.002 + -8.701 1.882 -5.113 -9.001 2.598 -5.674 + -8.343 1.235 -5.720 -8.701 1.882 -2.011 + -8.297 1.783 -1.149 -8.312 1.186 -2.540 + -8.701 1.882 1.091 -9.140 2.466 1.709 + -8.290 1.216 1.641 -8.701 1.882 4.193 + -8.326 1.514 3.394 -9.419 2.436 3.888 + -8.701 4.984 -8.215 -9.434 4.372 -8.288 + -9.030 5.798 -8.595 -8.701 4.984 -5.113 + -8.017 4.628 -5.679 -8.276 5.702 -4.645 + -8.701 4.984 -2.011 -8.862 5.851 -1.640 + -9.536 4.735 -2.408 -8.701 4.984 1.091 + -9.081 4.201 0.693 -8.183 5.381 0.391 + -8.701 4.984 4.193 -8.264 4.729 5.005 + -9.593 5.208 4.460 -8.701 8.086 -8.215 + -9.544 7.972 -8.655 -8.082 7.590 -8.750 + -8.701 8.086 -5.113 -9.056 8.553 -5.869 + -7.798 8.394 -5.042 -8.701 8.086 -2.011 + -8.106 8.343 -2.715 -8.594 8.765 -1.346 + -8.701 8.086 1.091 -8.313 7.556 0.395 + -9.641 8.073 0.907 -8.701 8.086 4.193 + -8.070 8.657 3.756 -8.398 7.199 4.000 + -8.701 11.188 -5.113 -7.987 11.816 -5.216 + -9.366 11.661 -4.612 -8.701 11.188 -2.011 + -8.853 10.967 -1.092 -9.578 11.254 -2.389 + -8.701 11.188 1.091 -8.024 10.557 1.333 + -9.320 10.685 0.562 -5.599 -7.424 -2.011 + -4.994 -6.732 -2.275 -5.934 -7.778 -2.835 + -5.599 -4.322 -8.215 -5.074 -4.723 -7.523 + -5.205 -4.637 -9.028 -5.599 -4.322 -5.113 + -6.116 -3.946 -4.400 -6.064 -4.062 -5.908 + -5.599 -4.322 -2.011 -5.032 -4.807 -1.412 + -4.998 -3.799 -2.540 -5.599 -4.322 1.091 + -5.397 -3.708 0.386 -6.270 -4.898 0.723 + -5.599 -4.322 4.193 -4.827 -4.358 4.757 + -6.065 -3.535 4.474 -5.599 -1.220 -11.317 + -6.199 -1.901 -11.014 -6.073 -0.401 -11.173 + -5.599 -1.220 -8.215 -5.765 -1.136 -7.276 + -5.314 -2.126 -8.329 -5.599 -1.220 -5.113 + -6.452 -0.889 -5.395 -5.806 -1.938 -4.515 + -5.599 -1.220 -2.011 -5.648 -0.408 -1.507 + -6.133 -1.053 -2.787 -5.599 -1.220 1.091 + -5.246 -1.931 1.626 -5.162 -1.317 0.246 + -5.599 -1.220 4.193 -5.055 -1.920 3.833 + -5.029 -0.769 4.815 -5.599 -1.220 7.295 + -5.791 -1.920 6.672 -4.941 -1.594 7.880 + -5.599 1.882 -11.317 -5.292 2.629 -10.805 + -5.516 2.165 -12.228 -5.599 1.882 -8.215 + -5.766 1.300 -7.474 -6.469 2.155 -8.506 + -5.599 1.882 -5.113 -6.203 2.449 -4.633 + -4.737 2.269 -4.964 -5.599 1.882 -2.011 + -5.584 1.179 -1.362 -4.699 1.931 -2.333 + -5.599 1.882 1.091 -6.090 1.445 0.395 + -6.131 2.644 1.318 -5.599 1.882 4.193 + -5.011 2.327 3.584 -6.423 1.797 3.713 + -5.599 1.882 7.295 -5.865 2.437 6.562 + -6.208 1.144 7.270 -5.599 4.984 -14.419 + -4.919 4.520 -13.932 -5.767 5.773 -13.905 + -5.599 4.984 -11.317 -6.037 5.824 -11.181 + -5.685 4.819 -12.256 -5.599 4.984 -8.215 + -5.559 5.916 -8.428 -5.972 4.955 -7.334 + -5.599 4.984 -5.113 -6.331 4.921 -4.500 + -5.387 5.917 -5.138 -5.599 4.984 -2.011 + -5.033 4.229 -2.167 -6.484 4.619 -1.984 + -5.599 4.984 1.091 -5.962 5.699 1.613 + -5.794 4.195 1.597 -5.599 4.984 4.193 + -5.606 4.148 4.660 -4.981 4.853 3.475 + -5.599 4.984 7.295 -5.197 5.637 6.723 + -4.894 4.712 7.882 -5.599 4.984 10.397 + -5.309 4.664 9.543 -5.139 4.432 11.030 + -5.599 8.086 -11.317 -6.407 7.966 -11.816 + -5.122 7.265 -11.432 -5.599 8.086 -8.215 + -5.785 7.147 -8.197 -6.124 8.419 -8.943 + -5.599 8.086 -5.113 -6.422 8.314 -5.545 + -5.419 7.191 -5.398 -5.599 8.086 -2.011 + -5.939 8.782 -1.449 -6.321 7.462 -2.083 + -5.599 8.086 1.091 -5.410 8.879 1.593 + -5.417 8.328 0.183 -5.599 8.086 4.193 + -4.923 7.544 3.788 -6.424 7.679 3.928 + -5.599 8.086 7.295 -6.012 7.787 6.485 + -5.970 8.955 7.447 -5.599 11.188 -11.317 + -6.313 10.856 -11.862 -5.125 10.405 -11.040 + -5.599 11.188 -8.215 -6.106 11.293 -7.410 + -6.189 11.481 -8.909 -5.599 11.188 -5.113 + -6.189 10.751 -5.727 -5.083 10.479 -4.731 + -5.599 11.188 -2.011 -5.022 10.586 -2.480 + -6.481 10.865 -2.193 -5.599 11.188 1.091 + -6.429 10.956 1.508 -5.492 12.121 1.275 + -5.599 11.188 4.193 -5.107 11.984 3.992 + -5.566 11.120 5.147 -5.599 11.188 7.295 + -5.171 11.873 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3390 13 3389 3391 13 3390 3391 14 3392 3393 13 + 3392 3394 13 3393 3394 14 3395 3396 13 3395 3397 13 3396 3397 14 + 14 = No. of bond codes. Parameters: + 1 980.000 1.3350 + 2 674.000 1.4490 + 3 800.000 1.4900 + 4 1140.000 1.2290 + 5 938.000 1.4000 + 6 734.000 1.0800 + 7 720.000 1.4040 + 8 868.000 1.0100 + 9 1312.000 1.2500 + 10 634.000 1.5100 + 11 680.000 1.0900 + 12 966.000 1.3390 + 13 1106.000 0.9570 + 14 0.000 1.5183 + 1196 79 = No. of angles, no. of solute angles. i - j - k - icode: (3 per line) + 2 1 22 1 2 1 25 2 1 2 3 3 + 1 2 24 4 22 1 25 2 1 22 4 3 + 1 22 23 4 1 25 26 5 1 25 39 6 + 1 25 40 6 3 2 24 7 2 3 4 8 + 2 3 8 8 4 3 8 9 3 4 5 9 + 3 4 22 8 3 8 7 9 3 8 34 10 + 5 4 22 8 4 5 6 9 4 5 32 10 + 4 22 23 7 6 5 32 10 5 6 7 9 + 5 6 33 10 7 6 33 10 6 7 8 9 + 6 7 9 8 8 7 9 8 7 8 34 10 + 7 9 10 7 7 9 11 3 10 9 11 4 + 9 11 12 11 9 11 35 12 12 11 35 13 + 11 12 13 14 11 12 17 14 13 12 17 9 + 12 13 14 9 12 13 36 10 12 17 16 9 + 12 17 38 10 14 13 36 10 13 14 15 9 + 13 14 20 8 15 14 20 8 14 15 16 9 + 14 15 37 10 14 20 21 7 14 20 46 7 + 16 15 37 10 15 16 17 9 15 16 18 8 + 17 16 18 8 16 17 38 10 16 18 19 7 + 16 18 45 7 19 18 45 15 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1935 1934 1936 21 1938 1937 1939 21 1941 1940 1942 21 + 1944 1943 1945 21 1947 1946 1948 21 1950 1949 1951 21 + 1953 1952 1954 21 1956 1955 1957 21 1959 1958 1960 21 + 1962 1961 1963 21 1965 1964 1966 21 1968 1967 1969 21 + 1971 1970 1972 21 1974 1973 1975 21 1977 1976 1978 21 + 1980 1979 1981 21 1983 1982 1984 21 1986 1985 1987 21 + 1989 1988 1990 21 1992 1991 1993 21 1995 1994 1996 21 + 1998 1997 1999 21 2001 2000 2002 21 2004 2003 2005 21 + 2007 2006 2008 21 2010 2009 2011 21 2013 2012 2014 21 + 2016 2015 2017 21 2019 2018 2020 21 2022 2021 2023 21 + 2025 2024 2026 21 2028 2027 2029 21 2031 2030 2032 21 + 2034 2033 2035 21 2037 2036 2038 21 2040 2039 2041 21 + 2043 2042 2044 21 2046 2045 2047 21 2049 2048 2050 21 + 2052 2051 2053 21 2055 2054 2056 21 2058 2057 2059 21 + 2061 2060 2062 21 2064 2063 2065 21 2067 2066 2068 21 + 2070 2069 2071 21 2073 2072 2074 21 2076 2075 2077 21 + 2079 2078 2080 21 2082 2081 2083 21 2085 2084 2086 21 + 2088 2087 2089 21 2091 2090 2092 21 2094 2093 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2256 2255 2257 21 + 2259 2258 2260 21 2262 2261 2263 21 2265 2264 2266 21 + 2268 2267 2269 21 2271 2270 2272 21 2274 2273 2275 21 + 2277 2276 2278 21 2280 2279 2281 21 2283 2282 2284 21 + 2286 2285 2287 21 2289 2288 2290 21 2292 2291 2293 21 + 2295 2294 2296 21 2298 2297 2299 21 2301 2300 2302 21 + 2304 2303 2305 21 2307 2306 2308 21 2310 2309 2311 21 + 2313 2312 2314 21 2316 2315 2317 21 2319 2318 2320 21 + 2322 2321 2323 21 2325 2324 2326 21 2328 2327 2329 21 + 2331 2330 2332 21 2334 2333 2335 21 2337 2336 2338 21 + 2340 2339 2341 21 2343 2342 2344 21 2346 2345 2347 21 + 2349 2348 2350 21 2352 2351 2353 21 2355 2354 2356 21 + 2358 2357 2359 21 2361 2360 2362 21 2364 2363 2365 21 + 2367 2366 2368 21 2370 2369 2371 21 2373 2372 2374 21 + 2376 2375 2377 21 2379 2378 2380 21 2382 2381 2383 21 + 2385 2384 2386 21 2388 2387 2389 21 2391 2390 2392 21 + 2394 2393 2395 21 2397 2396 2398 21 2400 2399 2401 21 + 2403 2402 2404 21 2406 2405 2407 21 2409 2408 2410 21 + 2412 2411 2413 21 2415 2414 2416 21 2418 2417 2419 21 + 2421 2420 2422 21 2424 2423 2425 21 2427 2426 2428 21 + 2430 2429 2431 21 2433 2432 2434 21 2436 2435 2437 21 + 2439 2438 2440 21 2442 2441 2443 21 2445 2444 2446 21 + 2448 2447 2449 21 2451 2450 2452 21 2454 2453 2455 21 + 2457 2456 2458 21 2460 2459 2461 21 2463 2462 2464 21 + 2466 2465 2467 21 2469 2468 2470 21 2472 2471 2473 21 + 2475 2474 2476 21 2478 2477 2479 21 2481 2480 2482 21 + 2484 2483 2485 21 2487 2486 2488 21 2490 2489 2491 21 + 2493 2492 2494 21 2496 2495 2497 21 2499 2498 2500 21 + 2502 2501 2503 21 2505 2504 2506 21 2508 2507 2509 21 + 2511 2510 2512 21 2514 2513 2515 21 2517 2516 2518 21 + 2520 2519 2521 21 2523 2522 2524 21 2526 2525 2527 21 + 2529 2528 2530 21 2532 2531 2533 21 2535 2534 2536 21 + 2538 2537 2539 21 2541 2540 2542 21 2544 2543 2545 21 + 2547 2546 2548 21 2550 2549 2551 21 2553 2552 2554 21 + 2556 2555 2557 21 2559 2558 2560 21 2562 2561 2563 21 + 2565 2564 2566 21 2568 2567 2569 21 2571 2570 2572 21 + 2574 2573 2575 21 2577 2576 2578 21 2580 2579 2581 21 + 2583 2582 2584 21 2586 2585 2587 21 2589 2588 2590 21 + 2592 2591 2593 21 2595 2594 2596 21 2598 2597 2599 21 + 2601 2600 2602 21 2604 2603 2605 21 2607 2606 2608 21 + 2610 2609 2611 21 2613 2612 2614 21 2616 2615 2617 21 + 2619 2618 2620 21 2622 2621 2623 21 2625 2624 2626 21 + 2628 2627 2629 21 2631 2630 2632 21 2634 2633 2635 21 + 2637 2636 2638 21 2640 2639 2641 21 2643 2642 2644 21 + 2646 2645 2647 21 2649 2648 2650 21 2652 2651 2653 21 + 2655 2654 2656 21 2658 2657 2659 21 2661 2660 2662 21 + 2664 2663 2665 21 2667 2666 2668 21 2670 2669 2671 21 + 2673 2672 2674 21 2676 2675 2677 21 2679 2678 2680 21 + 2682 2681 2683 21 2685 2684 2686 21 2688 2687 2689 21 + 2691 2690 2692 21 2694 2693 2695 21 2697 2696 2698 21 + 2700 2699 2701 21 2703 2702 2704 21 2706 2705 2707 21 + 2709 2708 2710 21 2712 2711 2713 21 2715 2714 2716 21 + 2718 2717 2719 21 2721 2720 2722 21 2724 2723 2725 21 + 2727 2726 2728 21 2730 2729 2731 21 2733 2732 2734 21 + 2736 2735 2737 21 2739 2738 2740 21 2742 2741 2743 21 + 2745 2744 2746 21 2748 2747 2749 21 2751 2750 2752 21 + 2754 2753 2755 21 2757 2756 2758 21 2760 2759 2761 21 + 2763 2762 2764 21 2766 2765 2767 21 2769 2768 2770 21 + 2772 2771 2773 21 2775 2774 2776 21 2778 2777 2779 21 + 2781 2780 2782 21 2784 2783 2785 21 2787 2786 2788 21 + 2790 2789 2791 21 2793 2792 2794 21 2796 2795 2797 21 + 2799 2798 2800 21 2802 2801 2803 21 2805 2804 2806 21 + 2808 2807 2809 21 2811 2810 2812 21 2814 2813 2815 21 + 2817 2816 2818 21 2820 2819 2821 21 2823 2822 2824 21 + 2826 2825 2827 21 2829 2828 2830 21 2832 2831 2833 21 + 2835 2834 2836 21 2838 2837 2839 21 2841 2840 2842 21 + 2844 2843 2845 21 2847 2846 2848 21 2850 2849 2851 21 + 2853 2852 2854 21 2856 2855 2857 21 2859 2858 2860 21 + 2862 2861 2863 21 2865 2864 2866 21 2868 2867 2869 21 + 2871 2870 2872 21 2874 2873 2875 21 2877 2876 2878 21 + 2880 2879 2881 21 2883 2882 2884 21 2886 2885 2887 21 + 2889 2888 2890 21 2892 2891 2893 21 2895 2894 2896 21 + 2898 2897 2899 21 2901 2900 2902 21 2904 2903 2905 21 + 2907 2906 2908 21 2910 2909 2911 21 2913 2912 2914 21 + 2916 2915 2917 21 2919 2918 2920 21 2922 2921 2923 21 + 2925 2924 2926 21 2928 2927 2929 21 2931 2930 2932 21 + 2934 2933 2935 21 2937 2936 2938 21 2940 2939 2941 21 + 2943 2942 2944 21 2946 2945 2947 21 2949 2948 2950 21 + 2952 2951 2953 21 2955 2954 2956 21 2958 2957 2959 21 + 2961 2960 2962 21 2964 2963 2965 21 2967 2966 2968 21 + 2970 2969 2971 21 2973 2972 2974 21 2976 2975 2977 21 + 2979 2978 2980 21 2982 2981 2983 21 2985 2984 2986 21 + 2988 2987 2989 21 2991 2990 2992 21 2994 2993 2995 21 + 2997 2996 2998 21 3000 2999 3001 21 3003 3002 3004 21 + 3006 3005 3007 21 3009 3008 3010 21 3012 3011 3013 21 + 3015 3014 3016 21 3018 3017 3019 21 3021 3020 3022 21 + 3024 3023 3025 21 3027 3026 3028 21 3030 3029 3031 21 + 3033 3032 3034 21 3036 3035 3037 21 3039 3038 3040 21 + 3042 3041 3043 21 3045 3044 3046 21 3048 3047 3049 21 + 3051 3050 3052 21 3054 3053 3055 21 3057 3056 3058 21 + 3060 3059 3061 21 3063 3062 3064 21 3066 3065 3067 21 + 3069 3068 3070 21 3072 3071 3073 21 3075 3074 3076 21 + 3078 3077 3079 21 3081 3080 3082 21 3084 3083 3085 21 + 3087 3086 3088 21 3090 3089 3091 21 3093 3092 3094 21 + 3096 3095 3097 21 3099 3098 3100 21 3102 3101 3103 21 + 3105 3104 3106 21 3108 3107 3109 21 3111 3110 3112 21 + 3114 3113 3115 21 3117 3116 3118 21 3120 3119 3121 21 + 3123 3122 3124 21 3126 3125 3127 21 3129 3128 3130 21 + 3132 3131 3133 21 3135 3134 3136 21 3138 3137 3139 21 + 3141 3140 3142 21 3144 3143 3145 21 3147 3146 3148 21 + 3150 3149 3151 21 3153 3152 3154 21 3156 3155 3157 21 + 3159 3158 3160 21 3162 3161 3163 21 3165 3164 3166 21 + 3168 3167 3169 21 3171 3170 3172 21 3174 3173 3175 21 + 3177 3176 3178 21 3180 3179 3181 21 3183 3182 3184 21 + 3186 3185 3187 21 3189 3188 3190 21 3192 3191 3193 21 + 3195 3194 3196 21 3198 3197 3199 21 3201 3200 3202 21 + 3204 3203 3205 21 3207 3206 3208 21 3210 3209 3211 21 + 3213 3212 3214 21 3216 3215 3217 21 3219 3218 3220 21 + 3222 3221 3223 21 3225 3224 3226 21 3228 3227 3229 21 + 3231 3230 3232 21 3234 3233 3235 21 3237 3236 3238 21 + 3240 3239 3241 21 3243 3242 3244 21 3246 3245 3247 21 + 3249 3248 3250 21 3252 3251 3253 21 3255 3254 3256 21 + 3258 3257 3259 21 3261 3260 3262 21 3264 3263 3265 21 + 3267 3266 3268 21 3270 3269 3271 21 3273 3272 3274 21 + 3276 3275 3277 21 3279 3278 3280 21 3282 3281 3283 21 + 3285 3284 3286 21 3288 3287 3289 21 3291 3290 3292 21 + 3294 3293 3295 21 3297 3296 3298 21 3300 3299 3301 21 + 3303 3302 3304 21 3306 3305 3307 21 3309 3308 3310 21 + 3312 3311 3313 21 3315 3314 3316 21 3318 3317 3319 21 + 3321 3320 3322 21 3324 3323 3325 21 3327 3326 3328 21 + 3330 3329 3331 21 3333 3332 3334 21 3336 3335 3337 21 + 3339 3338 3340 21 3342 3341 3343 21 3345 3344 3346 21 + 3348 3347 3349 21 3351 3350 3352 21 3354 3353 3355 21 + 3357 3356 3358 21 3360 3359 3361 21 3363 3362 3364 21 + 3366 3365 3367 21 3369 3368 3370 21 3372 3371 3373 21 + 3375 3374 3376 21 3378 3377 3379 21 3381 3380 3382 21 + 3384 3383 3385 21 3387 3386 3388 21 3390 3389 3391 21 + 3393 3392 3394 21 3396 3395 3397 21 + 21 = No. of angle codes. Parameters: + 1 140.000 121.374 0.000 0.00000 + 2 100.000 121.900 0.000 0.00000 + 3 150.000 113.921 0.000 0.00000 + 4 160.000 122.900 0.000 0.00000 + 5 150.000 111.964 0.000 0.00000 + 6 70.000 109.500 0.000 0.00000 + 7 160.000 120.400 0.000 0.00000 + 8 170.000 120.000 0.000 0.00000 + 9 126.000 120.000 0.000 0.00000 + 10 70.000 120.000 0.000 0.00000 + 11 130.000 121.965 0.000 0.00000 + 12 70.000 119.800 0.000 0.00000 + 13 90.000 118.236 0.000 0.00000 + 14 140.000 119.019 0.000 0.00000 + 15 160.000 126.000 0.000 0.00000 + 16 140.000 120.000 0.000 0.00000 + 17 66.000 107.800 0.000 0.00000 + 18 140.000 124.000 0.000 0.00000 + 19 70.000 116.000 0.000 0.00000 + 20 140.000 117.000 0.000 0.00000 + 21 200.000 104.520 0.000 0.00000 + 348 348 = No. of torsions, solute torsions. i - j - k - l - icode: (2 per line) + 22 1 2 3 1 22 1 2 3 2 + 22 1 2 3 3 22 1 2 24 1 + 22 1 2 24 4 22 1 2 24 3 + 25 1 2 3 5 25 1 2 3 6 + 25 1 2 3 3 25 1 2 24 1 + 25 1 2 24 7 25 1 2 24 3 + 2 1 22 4 1 2 1 22 4 2 + 2 1 22 4 3 2 1 22 23 1 + 2 1 22 23 4 2 1 22 23 3 + 25 1 22 4 5 25 1 22 4 6 + 25 1 22 4 3 25 1 22 23 1 + 25 1 22 23 7 25 1 22 23 3 + 2 1 25 26 8 2 1 25 26 9 + 2 1 25 26 10 2 1 25 39 1 + 2 1 25 39 11 2 1 25 39 3 + 2 1 25 40 1 2 1 25 40 11 + 2 1 25 40 3 22 1 25 26 8 + 22 1 25 26 9 22 1 25 26 10 + 22 1 25 39 1 22 1 25 39 11 + 22 1 25 39 3 22 1 25 40 1 + 22 1 25 40 11 22 1 25 40 3 + 1 2 3 4 12 1 2 3 4 13 + 1 2 3 4 14 1 2 3 8 12 + 1 2 3 8 13 1 2 3 8 14 + 24 2 3 4 1 24 2 3 4 15 + 24 2 3 4 3 24 2 3 8 1 + 24 2 3 8 15 24 2 3 8 3 + 2 3 4 5 1 2 3 4 5 16 + 2 3 4 5 3 2 3 4 22 1 + 2 3 4 22 16 2 3 4 22 3 + 8 3 4 5 1 8 3 4 5 16 + 8 3 4 5 3 8 3 4 22 1 + 8 3 4 22 16 8 3 4 22 3 + 2 3 8 7 1 2 3 8 7 16 + 2 3 8 7 3 2 3 8 34 1 + 2 3 8 34 16 2 3 8 34 3 + 4 3 8 7 1 4 3 8 7 16 + 4 3 8 7 3 4 3 8 34 1 + 4 3 8 34 16 4 3 8 34 3 + 3 4 5 6 1 3 4 5 6 16 + 3 4 5 6 3 3 4 5 32 1 + 3 4 5 32 16 3 4 5 32 3 + 22 4 5 6 1 22 4 5 6 16 + 22 4 5 6 3 22 4 5 32 1 + 22 4 5 32 16 22 4 5 32 3 + 3 4 22 1 12 3 4 22 1 13 + 3 4 22 1 14 3 4 22 23 1 + 3 4 22 23 15 3 4 22 23 3 + 5 4 22 1 12 5 4 22 1 13 + 5 4 22 1 14 5 4 22 23 1 + 5 4 22 23 15 5 4 22 23 3 + 4 5 6 7 1 4 5 6 7 16 + 4 5 6 7 3 4 5 6 33 1 + 4 5 6 33 16 4 5 6 33 3 + 32 5 6 7 1 32 5 6 7 16 + 32 5 6 7 3 32 5 6 33 1 + 32 5 6 33 16 32 5 6 33 3 + 5 6 7 8 1 5 6 7 8 16 + 5 6 7 8 3 5 6 7 9 1 + 5 6 7 9 16 5 6 7 9 3 + 33 6 7 8 1 33 6 7 8 16 + 33 6 7 8 3 33 6 7 9 1 + 33 6 7 9 16 33 6 7 9 3 + 6 7 8 3 1 6 7 8 3 16 + 6 7 8 3 3 6 7 8 34 1 + 6 7 8 34 16 6 7 8 34 3 + 9 7 8 3 1 9 7 8 3 16 + 9 7 8 3 3 9 7 8 34 1 + 9 7 8 34 16 9 7 8 34 3 + 6 7 9 10 1 6 7 9 10 15 + 6 7 9 10 3 6 7 9 11 12 + 6 7 9 11 13 6 7 9 11 14 + 8 7 9 10 1 8 7 9 10 15 + 8 7 9 10 3 8 7 9 11 12 + 8 7 9 11 13 8 7 9 11 14 + 7 9 11 12 17 7 9 11 12 18 + 7 9 11 12 3 7 9 11 35 1 + 7 9 11 35 19 7 9 11 35 3 + 10 9 11 12 1 10 9 11 12 20 + 10 9 11 12 3 10 9 11 35 1 + 10 9 11 35 2 10 9 11 35 3 + 9 11 12 13 21 9 11 12 13 22 + 9 11 12 13 3 9 11 12 17 21 + 9 11 12 17 22 9 11 12 17 3 + 35 11 12 13 1 35 11 12 13 23 + 35 11 12 13 3 35 11 12 17 1 + 35 11 12 17 23 35 11 12 17 3 + 11 12 13 14 1 11 12 13 14 16 + 11 12 13 14 3 11 12 13 36 1 + 11 12 13 36 16 11 12 13 36 3 + 17 12 13 14 1 17 12 13 14 16 + 17 12 13 14 3 17 12 13 36 1 + 17 12 13 36 16 17 12 13 36 3 + 11 12 17 16 1 11 12 17 16 16 + 11 12 17 16 3 11 12 17 38 1 + 11 12 17 38 16 11 12 17 38 3 + 13 12 17 16 1 13 12 17 16 16 + 13 12 17 16 3 13 12 17 38 1 + 13 12 17 38 16 13 12 17 38 3 + 12 13 14 15 1 12 13 14 15 16 + 12 13 14 15 3 12 13 14 20 1 + 12 13 14 20 16 12 13 14 20 3 + 36 13 14 15 1 36 13 14 15 16 + 36 13 14 15 3 36 13 14 20 1 + 36 13 14 20 16 36 13 14 20 3 + 13 14 15 16 1 13 14 15 16 16 + 13 14 15 16 3 13 14 15 37 1 + 13 14 15 37 16 13 14 15 37 3 + 20 14 15 16 1 20 14 15 16 16 + 20 14 15 16 3 20 14 15 37 1 + 20 14 15 37 16 20 14 15 37 3 + 13 14 20 21 1 13 14 20 21 15 + 13 14 20 21 3 13 14 20 46 1 + 13 14 20 46 15 13 14 20 46 3 + 15 14 20 21 1 15 14 20 21 15 + 15 14 20 21 3 15 14 20 46 1 + 15 14 20 46 15 15 14 20 46 3 + 14 15 16 17 1 14 15 16 17 16 + 14 15 16 17 3 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26 31 30 3 25 26 31 44 1 + 25 26 31 44 16 25 26 31 44 3 + 27 26 31 30 1 27 26 31 30 16 + 27 26 31 30 3 27 26 31 44 1 + 27 26 31 44 16 27 26 31 44 3 + 26 27 28 29 1 26 27 28 29 16 + 26 27 28 29 3 41 27 28 29 1 + 41 27 28 29 16 41 27 28 29 3 + 27 28 29 30 1 27 28 29 30 16 + 27 28 29 30 3 27 28 29 42 1 + 27 28 29 42 16 27 28 29 42 3 + 28 29 30 31 1 28 29 30 31 16 + 28 29 30 31 3 28 29 30 43 1 + 28 29 30 43 16 28 29 30 43 3 + 42 29 30 31 1 42 29 30 31 16 + 42 29 30 31 3 42 29 30 43 1 + 42 29 30 43 16 42 29 30 43 3 + 29 30 31 26 1 29 30 31 26 16 + 29 30 31 26 3 29 30 31 44 1 + 29 30 31 44 16 29 30 31 44 3 + 43 30 31 26 1 43 30 31 26 16 + 43 30 31 26 3 43 30 31 44 1 + 43 30 31 44 16 43 30 31 44 3 + 26 = No. of torsion codes. Parameters: + 1 0.000 -1.000 0.000 1 + 2 2.450 -2.000 180.000 1 + 3 0.000 3.000 0.000 1 + 4 2.223 -2.000 180.000 1 + 5 1.498 -1.000 0.000 1 + 6 1.540 -2.000 180.000 1 + 7 3.045 -2.000 180.000 1 + 8 -4.780 -1.000 0.000 1 + 9 1.513 -2.000 180.000 1 + 10 -0.241 3.000 0.000 1 + 11 0.000 -2.000 180.000 1 + 12 0.757 -1.000 0.000 1 + 13 0.346 -2.000 180.000 1 + 14 0.330 3.000 0.000 1 + 15 1.050 -2.000 180.000 1 + 16 3.625 -2.000 180.000 1 + 17 0.760 -1.000 0.000 1 + 18 4.116 -2.000 180.000 1 + 19 2.567 -2.000 180.000 1 + 20 0.040 -2.000 180.000 1 + 21 1.001 -1.000 0.000 1 + 22 0.851 -2.000 180.000 1 + 23 0.978 -2.000 180.000 1 + 24 -0.245 -1.000 0.000 1 + 25 0.483 -2.000 180.000 1 + 26 0.089 3.000 0.000 1 + 24 24 = No. of impropers, solute impr. i - j - k - l - icode: (2 per line) + 25 1 2 22 1 1 2 3 24 2 + 4 3 8 2 3 5 4 22 3 4 + 6 5 32 4 5 7 6 33 5 6 + 8 7 9 6 7 7 8 34 3 8 + 7 9 11 10 9 35 11 9 12 10 + 13 12 17 11 11 14 13 36 12 12 + 15 14 20 13 13 16 15 37 14 14 + 17 16 18 15 15 16 17 38 12 16 + 45 18 16 19 17 46 20 14 21 18 + 1 22 4 23 19 27 26 31 25 20 + 28 27 41 26 21 30 29 42 28 22 + 31 30 43 29 23 30 31 44 26 24 + 24 2 = No. of improper codes, type (1=harmonic,2=periodic). 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12.010 12.010 12.010 1.010 1.010 + 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 + 1.010 16.000 16.000 +sqrt (Aii) normal: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 37.00 971.75 + 1802.24 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 1802.24 + 616.44 971.75 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 + 1802.24 616.44 1802.24 616.44 1802.24 616.44 616.44 944.52 + 1059.13 1059.13 971.75 1059.13 1059.13 1059.13 69.58 69.58 + 69.58 0.01 69.58 69.58 69.58 84.57 84.57 69.58 + 69.58 69.58 69.58 616.44 616.44 +sqrt (Bii) normal: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 8.32 28.31 + 34.18 23.67 23.67 23.67 23.67 23.67 23.67 34.18 + 23.77 28.31 23.67 23.67 23.67 23.67 23.67 23.67 + 34.18 23.77 34.18 23.77 34.18 23.77 23.77 22.03 + 23.67 23.67 28.31 23.67 23.67 23.67 4.91 4.91 + 4.91 0.04 4.91 4.91 4.91 5.41 5.41 4.91 + 4.91 4.91 4.91 23.77 23.77 +sqrt (Aii) polar: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 0.00 971.75 + 1802.24 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 1802.24 + 616.44 971.75 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 + 1802.24 616.44 1802.24 616.44 1802.24 616.44 616.44 944.52 + 1059.13 1059.13 971.75 1059.13 1059.13 1059.13 69.58 69.58 + 69.58 0.01 69.58 69.58 69.58 84.57 84.57 69.58 + 69.58 69.58 69.58 616.44 616.44 +sqrt (Bii) polar: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 8.32 28.31 + 34.18 23.67 23.67 23.67 23.67 23.67 23.67 34.18 + 23.77 28.31 23.67 23.67 23.67 23.67 23.67 23.67 + 34.18 23.77 34.18 23.77 34.18 23.77 23.77 22.03 + 23.67 23.67 28.31 23.67 23.67 23.67 4.91 4.91 + 4.91 0.04 4.91 4.91 4.91 5.41 5.41 4.91 + 4.91 4.91 4.91 23.77 23.77 +sqrt (Aii) 1-4: + 0.00 0.00 49.20 59.80 59.80 59.80 0.00 0.00 + 0.00 0.00 1274.38 1274.38 1274.38 748.92 780.35 748.92 + 748.92 748.92 748.92 667.88 667.88 748.92 748.92 748.92 + 687.13 687.13 687.13 687.13 687.13 435.89 435.89 537.86 + 488.17 539.45 435.89 435.89 435.89 425.08 1415.32 1415.32 + 687.13 687.13 753.05 186.75 1730.85 2488.13 26.16 687.13 + 1274.38 748.92 748.92 748.92 748.92 748.92 748.92 1274.38 + 435.89 687.13 748.92 748.92 748.92 748.92 748.92 748.92 + 1274.38 435.89 1274.38 435.89 1274.38 435.89 435.89 667.88 + 748.92 748.92 687.13 748.92 748.92 748.92 49.20 49.20 + 49.20 0.00 49.20 49.20 49.20 59.80 59.80 49.20 + 49.20 49.20 49.20 435.89 435.89 +sqrt (Bii) 1-4: + 0.00 0.00 3.47 3.83 3.83 3.83 0.00 0.00 + 0.00 0.00 24.17 24.17 24.17 16.74 17.44 16.74 + 16.74 16.74 16.74 15.58 15.58 16.74 16.74 16.74 + 20.02 20.02 20.02 20.02 20.02 16.81 16.81 17.71 + 16.87 17.25 16.81 16.81 16.81 15.74 31.64 31.64 + 20.02 20.02 20.96 13.31 33.09 41.95 5.88 20.02 + 24.17 16.74 16.74 16.74 16.74 16.74 16.74 24.17 + 16.81 20.02 16.74 16.74 16.74 16.74 16.74 16.74 + 24.17 16.81 24.17 16.81 24.17 16.81 16.81 15.58 + 16.74 16.74 20.02 16.74 16.74 16.74 3.47 3.47 + 3.47 0.03 3.47 3.47 3.47 3.83 3.83 3.47 + 3.47 3.47 3.47 16.81 16.81 + 0 = No. of type-2 vdW interactions. pairs: + 92 = No. of 1-4 neighbours. nborlist (range=max_nbr_range): +01110010000000000000000000110100000000000000110010001001000000000000110100000100 +00000000000000110000001100000000000001000000000011000000000010000000000000100000 +00000000000000101100000000001010000000010001000100000000000000011010000000000000 +00000000010010100000000000000000001001001010000000000000000000100001000000000000 +01011001100000000000000000000000010100000000000000101000001000000000000000000000 +01000000000000000111000000000000000000000001100000000000000000000000000000000000 +00000000001100000000000000000000000000000000001010000010000001100000000100000000 +00000000000000010000000000000000000000000010100000000001001000000001000000000000 +01000000000010000000011010100000000001000000000001000000000000000000000100100000 +00000000000000000000000000000000000001111000000000000001000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000100000000000000 +00000000001000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000 + 15 = No. of long 1-4 nbrs (>max_nbr_range). pairlist: + 2 39 + 2 40 + 2 34 + 4 34 + 3 32 + 4 33 + 6 34 + 7 35 + 11 38 + 13 46 + 15 46 + 15 45 + 17 45 + 1 27 + 1 31 + 4578 = No. of exclusions. exclusion list (range=max_nbr_range): +11100000000000000000111111100010000000000000101100110110000000000000101000011010 +00000000000011000000110000000000000010000000011100000000000000000000001111000000 +00000000000000010000000000000000000000001110000000000000000000000100000000000000 +00000000001100010000000000000000010110110000000000000000011011010010000000000000 +00100110001100000000000000110011101000000000000000010001110000000000000000011000 +10000000000000000000100001000000000000000000000000000000000000000000000000010000 +00000000000000000000000000000000000000000000110100000000000000000000000000000000 +00000000000000000000000000000000000000001100010000000110000000000110110000000111 +00100000001101000000000100000000000110000000000110000000000011000000000011000000 +00000100000000001110000000000000000000000110000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000001000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000 + 18 = No. of long exclusions (>max_nbr_range). pairlist: + 5 32 + 6 33 + 8 34 + 18 45 + 20 46 + 1 39 + 1 40 + 3 34 + 4 32 + 6 32 + 5 33 + 7 33 + 7 34 + 9 35 + 12 38 + 14 46 + 16 45 + 19 45 + 1118 1 = No. of residues, No of solute residues. start atoms: + 1 47 50 53 56 59 62 65 68 71 74 77 80 + 83 86 89 92 95 98 101 104 107 110 113 116 119 + 122 125 128 131 134 137 140 143 146 149 152 155 158 + 161 164 167 170 173 176 179 182 185 188 191 194 197 + 200 203 206 209 212 215 218 221 224 227 230 233 236 + 239 242 245 248 251 254 257 260 263 266 269 272 275 + 278 281 284 287 290 293 296 299 302 305 308 311 314 + 317 320 323 326 329 332 335 338 341 344 347 350 353 + 356 359 362 365 368 371 374 377 380 383 386 389 392 + 395 398 401 404 407 410 413 416 419 422 425 428 431 + 434 437 440 443 446 449 452 455 458 461 464 467 470 + 473 476 479 482 485 488 491 494 497 500 503 506 509 + 512 515 518 521 524 527 530 533 536 539 542 545 548 + 551 554 557 560 563 566 569 572 575 578 581 584 587 + 590 593 596 599 602 605 608 611 614 617 620 623 626 + 629 632 635 638 641 644 647 650 653 656 659 662 665 + 668 671 674 677 680 683 686 689 692 695 698 701 704 + 707 710 713 716 719 722 725 728 731 734 737 740 743 + 746 749 752 755 758 761 764 767 770 773 776 779 782 + 785 788 791 794 797 800 803 806 809 812 815 818 821 + 824 827 830 833 836 839 842 845 848 851 854 857 860 + 863 866 869 872 875 878 881 884 887 890 893 896 899 + 902 905 908 911 914 917 920 923 926 929 932 935 938 + 941 944 947 950 953 956 959 962 965 968 971 974 977 + 980 983 986 989 992 995 998 1001 1004 1007 1010 1013 1016 + 1019 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 1055 + 1058 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 + 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 1133 + 1136 1139 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 + 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 1211 + 1214 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 + 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 + 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 + 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 1367 + 1370 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 1403 1406 + 1409 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 1445 + 1448 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 + 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 1523 + 1526 1529 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 + 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 1601 + 1604 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 + 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 + 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 + 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 1757 + 1760 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 1793 1796 + 1799 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 1835 + 1838 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 + 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 1913 + 1916 1919 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 + 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 1991 + 1994 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 + 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 + 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 + 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 2147 + 2150 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 2183 2186 + 2189 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 + 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 + 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 2303 + 2306 2309 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 + 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 2381 + 2384 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 + 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 + 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 + 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 2537 + 2540 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 2573 2576 + 2579 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 + 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 + 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 2693 + 2696 2699 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 + 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 2771 + 2774 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 + 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 + 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 + 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 2927 + 2930 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 2963 2966 + 2969 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 + 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 + 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 3083 + 3086 3089 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 + 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 3161 + 3164 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 + 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 + 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 + 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 3317 + 3320 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 3353 3356 + 3359 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 +Sequence: +LIG HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH + 1118 = No. of separate molecules. start atoms: + 1 47 50 53 56 59 62 65 68 71 74 77 80 + 83 86 89 92 95 98 101 104 107 110 113 116 119 + 122 125 128 131 134 137 140 143 146 149 152 155 158 + 161 164 167 170 173 176 179 182 185 188 191 194 197 + 200 203 206 209 212 215 218 221 224 227 230 233 236 + 239 242 245 248 251 254 257 260 263 266 269 272 275 + 278 281 284 287 290 293 296 299 302 305 308 311 314 + 317 320 323 326 329 332 335 338 341 344 347 350 353 + 356 359 362 365 368 371 374 377 380 383 386 389 392 + 395 398 401 404 407 410 413 416 419 422 425 428 431 + 434 437 440 443 446 449 452 455 458 461 464 467 470 + 473 476 479 482 485 488 491 494 497 500 503 506 509 + 512 515 518 521 524 527 530 533 536 539 542 545 548 + 551 554 557 560 563 566 569 572 575 578 581 584 587 + 590 593 596 599 602 605 608 611 614 617 620 623 626 + 629 632 635 638 641 644 647 650 653 656 659 662 665 + 668 671 674 677 680 683 686 689 692 695 698 701 704 + 707 710 713 716 719 722 725 728 731 734 737 740 743 + 746 749 752 755 758 761 764 767 770 773 776 779 782 + 785 788 791 794 797 800 803 806 809 812 815 818 821 + 824 827 830 833 836 839 842 845 848 851 854 857 860 + 863 866 869 872 875 878 881 884 887 890 893 896 899 + 902 905 908 911 914 917 920 923 926 929 932 935 938 + 941 944 947 950 953 956 959 962 965 968 971 974 977 + 980 983 986 989 992 995 998 1001 1004 1007 1010 1013 1016 + 1019 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 1055 + 1058 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 + 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 1133 + 1136 1139 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 + 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 1211 + 1214 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 + 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 + 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 + 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 1367 + 1370 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 1403 1406 + 1409 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 1445 + 1448 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 + 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 1523 + 1526 1529 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 + 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 1601 + 1604 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 + 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 + 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 + 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 1757 + 1760 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 1793 1796 + 1799 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 1835 + 1838 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 + 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 1913 + 1916 1919 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 + 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 1991 + 1994 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 + 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 + 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 + 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 2147 + 2150 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 2183 2186 + 2189 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 + 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 + 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 2303 + 2306 2309 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 + 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 2381 + 2384 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 + 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 + 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 + 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 2537 + 2540 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 2573 2576 + 2579 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 + 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 + 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 2693 + 2696 2699 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 + 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 2771 + 2774 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 + 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 + 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 + 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 2927 + 2930 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 2963 2966 + 2969 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 + 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 + 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 3083 + 3086 3089 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 + 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 3161 + 3164 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 + 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 + 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 + 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 3317 + 3320 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 3353 3356 + 3359 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 + 93 = No. of atom types: +H H2 HA HC HC1 HC2 HO HW +HS H3 C C2 C21 CA CAr CB +CN CR Cstar CT CP1 CV CW CX +N NA NB N2 N3 O OA OH +OTY OW O2 O1 OS ODE S SH +NY NZ NT CAL P Zn MG2+ TN1 +TC2 TC3 TC4 TC5 TC6 TC7 TC8 TC9 +TO10 TN11 TC12 TC13 TC14 TC15 TC16 TC17 +TC18 TO19 TC20 TO21 TC22 TO23 TO24 TC25 +TC26 TC27 TN28 TC29 TC30 TC31 TH32 TH33 +TH34 TH35 TH36 TH37 TH38 TH39 TH40 TH41 +TH42 TH43 TH44 TO45 TO46 + 93 = No. of SYBYL atom types: + + + + + + + + + 0 = solvent type (0=SPC,1=3-atom,2=general) + 20.000 20.080 = Exclusion, solvent radii + 9.911 4.984 -2.011 = Solute center + 9.911 4.984 -2.011 = Solvent center + 0 0 = No. of excluded atoms (incl. water), no. of excluded waters +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF diff --git a/tests/test1/nc24/run_test_mpi.sh b/tests/test1/nc24/run_test_mpi.sh new file mode 100755 index 0000000..1a6e242 --- /dev/null +++ b/tests/test1/nc24/run_test_mpi.sh @@ -0,0 +1,70 @@ +#!/bin/bash +################################################################# +# NOTE: +# Uncomment or modify the next two lines depending on your system +# openmpi or impi version, and the path to your Q binaries. +################################################################# +#module load rocks-openmpi +#module load gcc/6.2.0 +#module load mpi/openmpi-x86_64 +#module load buildenv-gcc/2018a-eb +#module load buildenv-intel/2018b-eb +module load gompi/2018b + +export bindir="../../../bin" + + +if [ "x$bindir" == "x" ] +then + echo "Please set the bindir variable to point to the Q directory." + exit 1 +elif [ ! -x $bindir/qdynp ] +then + echo "Can't locate qdynp in the bindir, or you don't have executable permission" + exit 1 +else + echo "Detected qdynp in ${bindir}" +fi + +# How many cores on this machine? +# grep "cpu cores" /proc/cpuinfo +# cpu cores: 4 +# The cores need then to be added to get the total number of cores available per node. +# For now bc is doing the sum, but BEWARE, maybe bc is not installed on all nodes. +#CORES=`grep processor /proc/cpuinfo | wc -l` +# CORES=`grep "cpu cores" /proc/cpuinfo | awk '{print $4}' | paste -sd+ | bc` +CORES=24 +echo "Running simulation on $CORES cores." + +rm -f eq{1..5}.log dc{1..5}.log >& /dev/null + +# Useful vars +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +for step in {1..5} +do + echo -n "Running equilibration step ${step} of 5 " + if time mpprun -np $CORES $bindir/qdynp eq${step}.inp > eq${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (eq${step}.log) for more info." + exit 1 + fi +done + + +for step in {1..5} +do + echo -n "Running production run step ${step} of 5 " + if time mpprun -np $CORES $bindir/qdynp dc${step}.inp > dc${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (dc${step}.logl) for more info." + exit 1 + fi +done + + diff --git a/tests/test1/nc24/run_test_nompi.sh b/tests/test1/nc24/run_test_nompi.sh new file mode 100755 index 0000000..ce40f7b --- /dev/null +++ b/tests/test1/nc24/run_test_nompi.sh @@ -0,0 +1,48 @@ +#!/bin/bash + +qbinary=/Users/esguerra/software/qsource/development/esguerra/bin + +if [ "x$qbinary" == "x" ] +then + echo "Please set the qbinary variable to point to the Q folder" + exit 1 +elif [ ! -x $qbinary ] +then + echo "Can't locate qdyn in the $qbinary variable, or you don't have + execute permisson." + exit 1 +else + echo "Detected qdyn in ${QDIR}" +fi + +rm eq{1..5}.log dc{1..5}.log >& /dev/null + +# Useful vars +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +for step in {1..5} +do + echo -n "Running equilibration step ${step} of 5 " + if $qbinary eq${step}.inp > eq${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (eq${step}.log) for more info." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Running production run step ${step} of 5 " + if $qbinary dc${step}.inp > dc${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (dc${step}.log) for more info." + exit 1 + fi +done + + diff --git a/tests/test1/nc24/test2slurm.sh b/tests/test1/nc24/test2slurm.sh new file mode 100755 index 0000000..9e67768 --- /dev/null +++ b/tests/test1/nc24/test2slurm.sh @@ -0,0 +1,5 @@ +#!/bin/bash +# Remember to change here the number of nodes to what is available in the queue +# you're calling. Perhaps you'll also need to issue the --exclusive option. +sbatch -A snic2018-2-3 -n 24 --exclusive -t 01:00:00 -J testqdynp run_test_mpi.sh + diff --git a/tests/test1/nc28/benchmark.sh b/tests/test1/nc28/benchmark.sh new file mode 100755 index 0000000..cb1a580 --- /dev/null +++ b/tests/test1/nc28/benchmark.sh @@ -0,0 +1,22 @@ +#!/bin/bash +#set -x +#trap read debug + +#export rcran=/home/apps/R +#export PATH=$rcran/bin:$PATH + +module load R/3.5.1-nsc1-gcc-2018a +#module load buildenv-intel/2018b-eb +#module load r/3.4.1 + +echo "The following is the Q heating time in minutes: " + grep "Total time of main loop:" eq*.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)" + +echo "The following is the Q equilibration time in hours: " + grep "Total time of main loop:" dc*.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)/60" + +echo "The following is the Q heat+equilibration time in hours: " + grep "Total time of main loop:" *.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)/60" diff --git a/tests/test1/nc28/dc1.inp b/tests/test1/nc28/dc1.inp new file mode 100644 index 0000000..d1bed76 --- /dev/null +++ b/tests/test1/nc28/dc1.inp @@ -0,0 +1,38 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq5.re +final dc1.re +trajectory dc1.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc28/dc2.inp b/tests/test1/nc28/dc2.inp new file mode 100644 index 0000000..27c7447 --- /dev/null +++ b/tests/test1/nc28/dc2.inp @@ -0,0 +1,39 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc1.re +final dc2.re +trajectory dc2.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc28/dc3.inp b/tests/test1/nc28/dc3.inp new file mode 100644 index 0000000..998c513 --- /dev/null +++ b/tests/test1/nc28/dc3.inp @@ -0,0 +1,38 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc2.re +final dc3.re +trajectory dc3.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc28/dc4.inp b/tests/test1/nc28/dc4.inp new file mode 100644 index 0000000..eb265c6 --- /dev/null +++ b/tests/test1/nc28/dc4.inp @@ -0,0 +1,39 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc3.re +final dc4.re +trajectory dc4.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc28/dc5.inp b/tests/test1/nc28/dc5.inp new file mode 100644 index 0000000..8734711 --- /dev/null +++ b/tests/test1/nc28/dc5.inp @@ -0,0 +1,39 @@ +[MD] +steps 100000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 1000 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc4.re +final dc5.re +trajectory dc5.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc28/eq1.inp b/tests/test1/nc28/eq1.inp new file mode 100644 index 0000000..7579ace --- /dev/null +++ b/tests/test1/nc28/eq1.inp @@ -0,0 +1,37 @@ +[MD] +steps 100 +stepsize 0.1 +initial_temperature 0.1 +temperature 0.1 +random_seed 1 +bath_coupling 1 +shake_solvent on +shake_solute off +shake_hydrogens off +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 1 + +[files] +topology lig_w.top +fep lig_w.fep +final eq1.re +trajectory eq1.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc28/eq2.inp b/tests/test1/nc28/eq2.inp new file mode 100644 index 0000000..e695187 --- /dev/null +++ b/tests/test1/nc28/eq2.inp @@ -0,0 +1,39 @@ +[MD] +steps 1000 +stepsize 2.0 +temperature 50.0 +bath_coupling 10 +random_seed 1 +initial_temperature 0.1 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq1.re +final eq2.re +trajectory eq2.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc28/eq3.inp b/tests/test1/nc28/eq3.inp new file mode 100644 index 0000000..f84448c --- /dev/null +++ b/tests/test1/nc28/eq3.inp @@ -0,0 +1,39 @@ +[MD] +steps 1000 +stepsize 2.0 +temperature 150.0 +bath_coupling 10 +random_seed 1 +initial_temperature 50.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq2.re +final eq3.re +trajectory eq3.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc28/eq4.inp b/tests/test1/nc28/eq4.inp new file mode 100644 index 0000000..3874b96 --- /dev/null +++ b/tests/test1/nc28/eq4.inp @@ -0,0 +1,39 @@ +[MD] +steps 5000 +stepsize 2.0 +temperature 300.0 +bath_coupling 10 +random_seed 1 +initial_temperature 150.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq3.re +final eq4.re +trajectory eq4.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc28/eq5.inp b/tests/test1/nc28/eq5.inp new file mode 100644 index 0000000..e2d6da2 --- /dev/null +++ b/tests/test1/nc28/eq5.inp @@ -0,0 +1,38 @@ +[MD] +steps 25000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 250 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq4.re +final eq5.re +trajectory eq5.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc28/eval_test.sh b/tests/test1/nc28/eval_test.sh new file mode 100755 index 0000000..e4a3924 --- /dev/null +++ b/tests/test1/nc28/eval_test.sh @@ -0,0 +1,187 @@ +#!/bin/bash + +# Define OK and FAILED: +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +############################################################################### +# Checking that the runs have finished without error. # +############################################################################### + +for step in {1..5} +do + echo -n "Checking for equilibration step $step " + + if [ -e eq${step}.log ] + then echo -e "$OK" + else + echo -e "$FAILED" + echo "eq${step}.log not present, run terminated? Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking for production step $step " + + if [ -e dc${step}.log ] + then echo -e "$OK" + else + echo -e "$FAILED" + echo "dc${step}.log not present, run terminated? Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking normal termination in equilibration step $step " + + if grep 'terminated normally' eq${step}.log >& /dev/null + then echo -e "$OK" + else + echo -e "$FAILED" + echo "eq${step}.log did not terminate normally. Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking normal termination in production step $step " + + if grep 'terminated normally' dc${step}.log >& /dev/null + then echo -e "$OK" + else + echo -e "$FAILED" + echo "dc${step}.log did not terminate normally. Aborting test..." + exit 1 + fi +done + +echo -n "Checking initial energy consistency " + +#INIT_QSURR=`sed -n '/Q-atom energies at step 0/,/==/ { /Q-surr./p }' eq1.log` +INIT_QSURR=`sed -n '/Q-atom energies at step 0/,/==/ p' eq1.log | grep "Q-surr"` +INIT_QSURR_BM="Q-surr. 1 1.0000 3.12 139.43" + +if [ "$INIT_QSURR" == "$INIT_QSURR_BM" ] +then echo -e "$OK" +else + echo -e "$FAILED" + echo "Initial Q-surr energy is: $INIT_QSURR" + echo "Should be: $INIT_QSURR_BM" +fi + +############################################################################### +# Testing restart consistency. Checking that the final total potential energy # +# in the preceeding run equals the potential energy in step 0 of the # +# subsequent run. # +# (Need not always be true, but in this case it is.) # +############################################################################### + +sed -n '/Energy summary at step 0/,/==/ p' dc{2..5}.log \ + | grep "SUM" > step0.tmp +sed -n '/FINAL Energy summary/,/==/ p' dc{1..4}.log \ + | grep "SUM" > final.tmp + +step=1 +paste -d' ' final.tmp step0.tmp | tr -s [:blank:] | \ +while read row +do + # Row example: + # --- + # SUM -8317.97 -10355.22 2037.26 SUM -8313.92 -10355.22 2041.30 + # SUM -8284.87 -10338.52 2053.65 SUM -8269.74 -10338.52 2068.78 + # --- ^^^^^^^^^ ^^^^^^^^^ + set $row + previous_pot=$3 + next_pot=$7 + + echo -n "Checking restart energy consistency, production step $step " + + if [ "$previous_pot" == "$next_pot" ] + then echo -e "$OK" + else echo -e "$FAIL" + fi + + (( step++ )) +done + +rm {final,step0}.tmp + +############################################################################### +# Checking ligand-surrounding energies. Produces a plot for gnuplot. There is # +# an upper and lower bound from the benchmark runs of what the energies are # +# expected to be. The further the simulation runs, the more random these # +# energies become. The compilation should reproduce the energies in the # +# first few steps and then fall somewhere in the ball park of the benchmark # +# bounds. (Benchmark bounds were generated from a 'trusted' version of # +# Q by taking the average +/- std dev from ten runs with different random # +# seeds. Hence this is a statistical figure of replicate reproducibility) # +############################################################################### + +echo -n "Checking that benchmark energies are present " + +if [ -e qsurr_benchmark.en ] +then echo -e "$OK" +else + echo -e "$FAILED" + echo "Could not locate benchmark energies. Skipping..." + exit 0 +fi + +echo -n "Extracting ligand-surrounding energies " + +echo '# This Qdyn Benchmark ' > this_qsurr.en +printf "# %10s %10s %10s %10s\n" "el" "vdw" "el" "vdw" >> this_qsurr.en +awk '/^Q-surr./ {printf "%10.2f %10.2f \n",$4,$5}' \ + eq{1..5}.log dc{1..5}.log | cat -n >> this_qsurr.en + +echo -e "$OK" + +echo -n "Preparing Gnuplot file 'energy_benchmark.plot' " + +cat < qsurr.plot +set multiplot layout 2,1 +set style line 1 lt 1 lc 1 lw 1 pt 6 +set style line 2 lt 1 lc 3 lw 1 pt 6 +set style line 3 lt 1 lc 5 lw 1 pt 6 + +set xlabel 'Simulation step' +set ylabel 'VdW energy [kcal/mol]' +set log x +set xrange [1:6000] +plot 'qsurr_benchmark.en' using 1:2 \ + notitle with lines ls 1, \ + 'qsurr_benchmark.en' using 1:3 \ + title 'Benchmark bounds' with lines ls 1, \ + 'this_qsurr.en' using 1:2 \ + title 'The present build' with lines ls 2 + +set ylabel 'El energy [kcal/mol]' +plot 'qsurr_benchmark.en' using 1:4 \ + notitle with lines ls 1, \ + 'qsurr_benchmark.en' using 1:5 \ + title 'Benchmark bounds' with lines ls 1, \ + 'this_qsurr.en' using 1:3 \ + title 'The present build' with lines ls 2 +EOF + +echo -e "$OK" + +echo -n "Checking if Gnuplot is installed on the system " + +if which /sw/bin/gnuplot >& /dev/null +then + echo -e "$OK" + echo "Launching Gnuplot..." + # /sw/bin/gnuplot -persist < qsurr.plot & + gnuplot -persist < qsurr.plot +else + echo -e "$FAILED" + echo "Gnuplot file qsurr.plot written." +fi + +exit 0 diff --git a/tests/test1/nc28/lig_w.fep b/tests/test1/nc28/lig_w.fep new file mode 100644 index 0000000..4434890 --- /dev/null +++ b/tests/test1/nc28/lig_w.fep @@ -0,0 +1,49 @@ +[FEP] +states 1 +[atoms] +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 +19 19 +20 20 +21 21 +22 22 +23 23 +24 24 +25 25 +26 26 +27 27 +28 28 +29 29 +30 30 +31 31 +32 32 +33 33 +34 34 +35 35 +36 36 +37 37 +38 38 +39 39 +40 40 +41 41 +42 42 +43 43 +44 44 +45 45 +46 46 diff --git a/tests/test1/nc28/lig_w.pdb b/tests/test1/nc28/lig_w.pdb new file mode 100644 index 0000000..9222dde --- /dev/null +++ b/tests/test1/nc28/lig_w.pdb @@ -0,0 +1,3397 @@ +ATOM 1 N1 LIG 1 14.157 4.397 -0.972 +ATOM 2 C2 LIG 1 12.973 3.895 -1.402 +ATOM 3 C3 LIG 1 12.074 4.946 -1.543 +ATOM 4 C4 LIG 1 12.746 6.108 -1.192 +ATOM 5 C5 LIG 1 12.105 7.355 -1.227 +ATOM 6 C6 LIG 1 10.756 7.400 -1.631 +ATOM 7 C7 LIG 1 10.052 6.221 -1.995 +ATOM 8 C8 LIG 1 10.729 4.976 -1.946 +ATOM 9 C9 LIG 1 8.695 6.291 -2.397 +ATOM 10 O10 LIG 1 8.016 7.299 -2.088 +ATOM 11 N11 LIG 1 8.149 5.289 -3.141 +ATOM 12 C12 LIG 1 6.874 5.218 -3.607 +ATOM 13 C13 LIG 1 6.681 4.675 -4.889 +ATOM 14 C14 LIG 1 5.389 4.539 -5.442 +ATOM 15 C15 LIG 1 4.282 4.952 -4.668 +ATOM 16 C16 LIG 1 4.442 5.486 -3.370 +ATOM 17 C17 LIG 1 5.749 5.607 -2.852 +ATOM 18 C18 LIG 1 3.319 5.883 -2.605 +ATOM 19 O19 LIG 1 3.444 6.326 -1.440 +ATOM 20 C20 LIG 1 5.210 3.999 -6.738 +ATOM 21 O21 LIG 1 4.072 3.873 -7.244 +ATOM 22 C22 LIG 1 14.042 5.744 -0.844 +ATOM 23 O23 LIG 1 14.950 6.527 -0.489 +ATOM 24 O24 LIG 1 12.725 2.689 -1.627 +ATOM 25 C25 LIG 1 15.341 3.637 -0.718 +ATOM 26 C26 LIG 1 15.683 3.612 0.718 +ATOM 27 C27 LIG 1 16.878 4.182 1.197 +ATOM 28 N28 LIG 1 17.169 4.142 2.522 +ATOM 29 C29 LIG 1 16.348 3.567 3.435 +ATOM 30 C30 LIG 1 15.143 2.982 3.016 +ATOM 31 C31 LIG 1 14.817 3.008 1.650 +ATOM 32 H32 LIG 1 12.602 8.209 -0.968 +ATOM 33 H33 LIG 1 10.285 8.306 -1.659 +ATOM 34 H34 LIG 1 10.256 4.105 -2.193 +ATOM 35 H35 LIG 1 8.744 4.571 -3.405 +ATOM 36 H36 LIG 1 7.497 4.379 -5.429 +ATOM 37 H37 LIG 1 3.340 4.859 -5.056 +ATOM 38 H38 LIG 1 5.887 5.978 -1.910 +ATOM 39 H39 LIG 1 15.207 2.606 -1.054 +ATOM 40 H40 LIG 1 16.159 4.068 -1.300 +ATOM 41 H41 LIG 1 17.529 4.630 0.551 +ATOM 42 H42 LIG 1 16.606 3.559 4.422 +ATOM 43 H43 LIG 1 14.515 2.546 3.691 +ATOM 44 H44 LIG 1 13.944 2.586 1.333 +ATOM 45 O45 LIG 1 2.153 5.803 -3.060 +ATOM 46 O46 LIG 1 6.186 3.623 -7.431 +ATOM 47 O HOH 2 -8.701 -1.220 -5.113 +ATOM 48 H1 HOH 2 -7.921 -1.477 -4.621 +ATOM 49 H2 HOH 2 -8.875 -1.962 -5.692 +ATOM 50 O HOH 3 -8.701 -1.220 -2.011 +ATOM 51 H1 HOH 3 -8.335 -1.836 -2.645 +ATOM 52 H2 HOH 3 -8.343 -1.500 -1.169 +ATOM 53 O HOH 4 -8.701 -1.220 1.091 +ATOM 54 H1 HOH 4 -8.866 -0.818 1.944 +ATOM 55 H2 HOH 4 -9.502 -1.059 0.592 +ATOM 56 O HOH 5 -8.701 1.882 -8.215 +ATOM 57 H1 HOH 5 -8.761 2.505 -7.491 +ATOM 58 H2 HOH 5 -7.944 1.338 -8.002 +ATOM 59 O HOH 6 -8.701 1.882 -5.113 +ATOM 60 H1 HOH 6 -9.001 2.598 -5.674 +ATOM 61 H2 HOH 6 -8.343 1.235 -5.720 +ATOM 62 O HOH 7 -8.701 1.882 -2.011 +ATOM 63 H1 HOH 7 -8.297 1.783 -1.149 +ATOM 64 H2 HOH 7 -8.312 1.186 -2.540 +ATOM 65 O HOH 8 -8.701 1.882 1.091 +ATOM 66 H1 HOH 8 -9.140 2.466 1.709 +ATOM 67 H2 HOH 8 -8.290 1.216 1.641 +ATOM 68 O HOH 9 -8.701 1.882 4.193 +ATOM 69 H1 HOH 9 -8.326 1.514 3.394 +ATOM 70 H2 HOH 9 -9.419 2.436 3.888 +ATOM 71 O HOH 10 -8.701 4.984 -8.215 +ATOM 72 H1 HOH 10 -9.434 4.372 -8.288 +ATOM 73 H2 HOH 10 -9.030 5.798 -8.595 +ATOM 74 O HOH 11 -8.701 4.984 -5.113 +ATOM 75 H1 HOH 11 -8.017 4.628 -5.679 +ATOM 76 H2 HOH 11 -8.276 5.702 -4.645 +ATOM 77 O HOH 12 -8.701 4.984 -2.011 +ATOM 78 H1 HOH 12 -8.862 5.851 -1.640 +ATOM 79 H2 HOH 12 -9.536 4.735 -2.408 +ATOM 80 O HOH 13 -8.701 4.984 1.091 +ATOM 81 H1 HOH 13 -9.081 4.201 0.693 +ATOM 82 H2 HOH 13 -8.183 5.381 0.391 +ATOM 83 O HOH 14 -8.701 4.984 4.193 +ATOM 84 H1 HOH 14 -8.264 4.729 5.005 +ATOM 85 H2 HOH 14 -9.593 5.208 4.460 +ATOM 86 O HOH 15 -8.701 8.086 -8.215 +ATOM 87 H1 HOH 15 -9.544 7.972 -8.655 +ATOM 88 H2 HOH 15 -8.082 7.590 -8.750 +ATOM 89 O HOH 16 -8.701 8.086 -5.113 +ATOM 90 H1 HOH 16 -9.056 8.553 -5.869 +ATOM 91 H2 HOH 16 -7.798 8.394 -5.042 +ATOM 92 O HOH 17 -8.701 8.086 -2.011 +ATOM 93 H1 HOH 17 -8.106 8.343 -2.715 +ATOM 94 H2 HOH 17 -8.594 8.765 -1.346 +ATOM 95 O HOH 18 -8.701 8.086 1.091 +ATOM 96 H1 HOH 18 -8.313 7.556 0.395 +ATOM 97 H2 HOH 18 -9.641 8.073 0.907 +ATOM 98 O HOH 19 -8.701 8.086 4.193 +ATOM 99 H1 HOH 19 -8.070 8.657 3.756 +ATOM 100 H2 HOH 19 -8.398 7.199 4.000 +ATOM 101 O HOH 20 -8.701 11.188 -5.113 +ATOM 102 H1 HOH 20 -7.987 11.816 -5.216 +ATOM 103 H2 HOH 20 -9.366 11.661 -4.612 +ATOM 104 O HOH 21 -8.701 11.188 -2.011 +ATOM 105 H1 HOH 21 -8.853 10.967 -1.092 +ATOM 106 H2 HOH 21 -9.578 11.254 -2.389 +ATOM 107 O HOH 22 -8.701 11.188 1.091 +ATOM 108 H1 HOH 22 -8.024 10.557 1.333 +ATOM 109 H2 HOH 22 -9.320 10.685 0.562 +ATOM 110 O HOH 23 -5.599 -7.424 -2.011 +ATOM 111 H1 HOH 23 -4.994 -6.732 -2.275 +ATOM 112 H2 HOH 23 -5.934 -7.778 -2.835 +ATOM 113 O HOH 24 -5.599 -4.322 -8.215 +ATOM 114 H1 HOH 24 -5.074 -4.723 -7.523 +ATOM 115 H2 HOH 24 -5.205 -4.637 -9.028 +ATOM 116 O HOH 25 -5.599 -4.322 -5.113 +ATOM 117 H1 HOH 25 -6.116 -3.946 -4.400 +ATOM 118 H2 HOH 25 -6.064 -4.062 -5.908 +ATOM 119 O HOH 26 -5.599 -4.322 -2.011 +ATOM 120 H1 HOH 26 -5.032 -4.807 -1.412 +ATOM 121 H2 HOH 26 -4.998 -3.799 -2.540 +ATOM 122 O HOH 27 -5.599 -4.322 1.091 +ATOM 123 H1 HOH 27 -5.397 -3.708 0.386 +ATOM 124 H2 HOH 27 -6.270 -4.898 0.723 +ATOM 125 O HOH 28 -5.599 -4.322 4.193 +ATOM 126 H1 HOH 28 -4.827 -4.358 4.757 +ATOM 127 H2 HOH 28 -6.065 -3.535 4.474 +ATOM 128 O HOH 29 -5.599 -1.220 -11.317 +ATOM 129 H1 HOH 29 -6.199 -1.901 -11.014 +ATOM 130 H2 HOH 29 -6.073 -0.401 -11.173 +ATOM 131 O HOH 30 -5.599 -1.220 -8.215 +ATOM 132 H1 HOH 30 -5.765 -1.136 -7.276 +ATOM 133 H2 HOH 30 -5.314 -2.126 -8.329 +ATOM 134 O HOH 31 -5.599 -1.220 -5.113 +ATOM 135 H1 HOH 31 -6.452 -0.889 -5.395 +ATOM 136 H2 HOH 31 -5.806 -1.938 -4.515 +ATOM 137 O HOH 32 -5.599 -1.220 -2.011 +ATOM 138 H1 HOH 32 -5.648 -0.408 -1.507 +ATOM 139 H2 HOH 32 -6.133 -1.053 -2.787 +ATOM 140 O HOH 33 -5.599 -1.220 1.091 +ATOM 141 H1 HOH 33 -5.246 -1.931 1.626 +ATOM 142 H2 HOH 33 -5.162 -1.317 0.246 +ATOM 143 O HOH 34 -5.599 -1.220 4.193 +ATOM 144 H1 HOH 34 -5.055 -1.920 3.833 +ATOM 145 H2 HOH 34 -5.029 -0.769 4.815 +ATOM 146 O HOH 35 -5.599 -1.220 7.295 +ATOM 147 H1 HOH 35 -5.791 -1.920 6.672 +ATOM 148 H2 HOH 35 -4.941 -1.594 7.880 +ATOM 149 O HOH 36 -5.599 1.882 -11.317 +ATOM 150 H1 HOH 36 -5.292 2.629 -10.805 +ATOM 151 H2 HOH 36 -5.516 2.165 -12.228 +ATOM 152 O HOH 37 -5.599 1.882 -8.215 +ATOM 153 H1 HOH 37 -5.766 1.300 -7.474 +ATOM 154 H2 HOH 37 -6.469 2.155 -8.506 +ATOM 155 O HOH 38 -5.599 1.882 -5.113 +ATOM 156 H1 HOH 38 -6.203 2.449 -4.633 +ATOM 157 H2 HOH 38 -4.737 2.269 -4.964 +ATOM 158 O HOH 39 -5.599 1.882 -2.011 +ATOM 159 H1 HOH 39 -5.584 1.179 -1.362 +ATOM 160 H2 HOH 39 -4.699 1.931 -2.333 +ATOM 161 O HOH 40 -5.599 1.882 1.091 +ATOM 162 H1 HOH 40 -6.090 1.445 0.395 +ATOM 163 H2 HOH 40 -6.131 2.644 1.318 +ATOM 164 O HOH 41 -5.599 1.882 4.193 +ATOM 165 H1 HOH 41 -5.011 2.327 3.584 +ATOM 166 H2 HOH 41 -6.423 1.797 3.713 +ATOM 167 O HOH 42 -5.599 1.882 7.295 +ATOM 168 H1 HOH 42 -5.865 2.437 6.562 +ATOM 169 H2 HOH 42 -6.208 1.144 7.270 +ATOM 170 O HOH 43 -5.599 4.984 -14.419 +ATOM 171 H1 HOH 43 -4.919 4.520 -13.932 +ATOM 172 H2 HOH 43 -5.767 5.773 -13.905 +ATOM 173 O HOH 44 -5.599 4.984 -11.317 +ATOM 174 H1 HOH 44 -6.037 5.824 -11.181 +ATOM 175 H2 HOH 44 -5.685 4.819 -12.256 +ATOM 176 O HOH 45 -5.599 4.984 -8.215 +ATOM 177 H1 HOH 45 -5.559 5.916 -8.428 +ATOM 178 H2 HOH 45 -5.972 4.955 -7.334 +ATOM 179 O HOH 46 -5.599 4.984 -5.113 +ATOM 180 H1 HOH 46 -6.331 4.921 -4.500 +ATOM 181 H2 HOH 46 -5.387 5.917 -5.138 +ATOM 182 O HOH 47 -5.599 4.984 -2.011 +ATOM 183 H1 HOH 47 -5.033 4.229 -2.167 +ATOM 184 H2 HOH 47 -6.484 4.619 -1.984 +ATOM 185 O HOH 48 -5.599 4.984 1.091 +ATOM 186 H1 HOH 48 -5.962 5.699 1.613 +ATOM 187 H2 HOH 48 -5.794 4.195 1.597 +ATOM 188 O HOH 49 -5.599 4.984 4.193 +ATOM 189 H1 HOH 49 -5.606 4.148 4.660 +ATOM 190 H2 HOH 49 -4.981 4.853 3.475 +ATOM 191 O HOH 50 -5.599 4.984 7.295 +ATOM 192 H1 HOH 50 -5.197 5.637 6.723 +ATOM 193 H2 HOH 50 -4.894 4.712 7.882 +ATOM 194 O HOH 51 -5.599 4.984 10.397 +ATOM 195 H1 HOH 51 -5.309 4.664 9.543 +ATOM 196 H2 HOH 51 -5.139 4.432 11.030 +ATOM 197 O HOH 52 -5.599 8.086 -11.317 +ATOM 198 H1 HOH 52 -6.407 7.966 -11.816 +ATOM 199 H2 HOH 52 -5.122 7.265 -11.432 +ATOM 200 O HOH 53 -5.599 8.086 -8.215 +ATOM 201 H1 HOH 53 -5.785 7.147 -8.197 +ATOM 202 H2 HOH 53 -6.124 8.419 -8.943 +ATOM 203 O HOH 54 -5.599 8.086 -5.113 +ATOM 204 H1 HOH 54 -6.422 8.314 -5.545 +ATOM 205 H2 HOH 54 -5.419 7.191 -5.398 +ATOM 206 O HOH 55 -5.599 8.086 -2.011 +ATOM 207 H1 HOH 55 -5.939 8.782 -1.449 +ATOM 208 H2 HOH 55 -6.321 7.462 -2.083 +ATOM 209 O HOH 56 -5.599 8.086 1.091 +ATOM 210 H1 HOH 56 -5.410 8.879 1.593 +ATOM 211 H2 HOH 56 -5.417 8.328 0.183 +ATOM 212 O HOH 57 -5.599 8.086 4.193 +ATOM 213 H1 HOH 57 -4.923 7.544 3.788 +ATOM 214 H2 HOH 57 -6.424 7.679 3.928 +ATOM 215 O HOH 58 -5.599 8.086 7.295 +ATOM 216 H1 HOH 58 -6.012 7.787 6.485 +ATOM 217 H2 HOH 58 -5.970 8.955 7.447 +ATOM 218 O HOH 59 -5.599 11.188 -11.317 +ATOM 219 H1 HOH 59 -6.313 10.856 -11.862 +ATOM 220 H2 HOH 59 -5.125 10.405 -11.040 +ATOM 221 O HOH 60 -5.599 11.188 -8.215 +ATOM 222 H1 HOH 60 -6.106 11.293 -7.410 +ATOM 223 H2 HOH 60 -6.189 11.481 -8.909 +ATOM 224 O HOH 61 -5.599 11.188 -5.113 +ATOM 225 H1 HOH 61 -6.189 10.751 -5.727 +ATOM 226 H2 HOH 61 -5.083 10.479 -4.731 +ATOM 227 O HOH 62 -5.599 11.188 -2.011 +ATOM 228 H1 HOH 62 -5.022 10.586 -2.480 +ATOM 229 H2 HOH 62 -6.481 10.865 -2.193 +ATOM 230 O HOH 63 -5.599 11.188 1.091 +ATOM 231 H1 HOH 63 -6.429 10.956 1.508 +ATOM 232 H2 HOH 63 -5.492 12.121 1.275 +ATOM 233 O HOH 64 -5.599 11.188 4.193 +ATOM 234 H1 HOH 64 -5.107 11.984 3.992 +ATOM 235 H2 HOH 64 -5.566 11.120 5.147 +ATOM 236 O HOH 65 -5.599 11.188 7.295 +ATOM 237 H1 HOH 65 -5.171 11.873 6.783 +ATOM 238 H2 HOH 65 -5.846 11.619 8.113 +ATOM 239 O HOH 66 -5.599 14.290 -8.215 +ATOM 240 H1 HOH 66 -4.741 14.710 -8.168 +ATOM 241 H2 HOH 66 -6.179 14.874 -7.727 +ATOM 242 O HOH 67 -5.599 14.290 -5.113 +ATOM 243 H1 HOH 67 -4.989 13.740 -5.604 +ATOM 244 H2 HOH 67 -5.049 14.757 -4.484 +ATOM 245 O HOH 68 -5.599 14.290 -2.011 +ATOM 246 H1 HOH 68 -5.027 14.881 -1.522 +ATOM 247 H2 HOH 68 -5.721 14.719 -2.858 +ATOM 248 O HOH 69 -5.599 14.290 1.091 +ATOM 249 H1 HOH 69 -5.154 14.298 0.244 +ATOM 250 H2 HOH 69 -6.510 14.499 0.885 +ATOM 251 O HOH 70 -5.599 14.290 4.193 +ATOM 252 H1 HOH 70 -6.354 13.896 3.757 +ATOM 253 H2 HOH 70 -4.847 13.801 3.861 +ATOM 254 O HOH 71 -5.599 17.392 -2.011 +ATOM 255 H1 HOH 71 -5.243 18.235 -2.293 +ATOM 256 H2 HOH 71 -5.762 17.502 -1.074 +ATOM 257 O HOH 72 -2.497 -10.526 -2.011 +ATOM 258 H1 HOH 72 -2.383 -9.937 -1.266 +ATOM 259 H2 HOH 72 -2.759 -11.359 -1.620 +ATOM 260 O HOH 73 -2.497 -7.424 -11.317 +ATOM 261 H1 HOH 73 -3.180 -7.892 -11.798 +ATOM 262 H2 HOH 73 -1.683 -7.851 -11.582 +ATOM 263 O HOH 74 -2.497 -7.424 -8.215 +ATOM 264 H1 HOH 74 -1.587 -7.663 -8.390 +ATOM 265 H2 HOH 74 -2.468 -6.970 -7.374 +ATOM 266 O HOH 75 -2.497 -7.424 -5.113 +ATOM 267 H1 HOH 75 -3.078 -7.166 -4.398 +ATOM 268 H2 HOH 75 -3.075 -7.839 -5.753 +ATOM 269 O HOH 76 -2.497 -7.424 -2.011 +ATOM 270 H1 HOH 76 -3.231 -7.839 -2.465 +ATOM 271 H2 HOH 76 -2.895 -6.705 -1.520 +ATOM 272 O HOH 77 -2.497 -7.424 1.091 +ATOM 273 H1 HOH 77 -2.690 -7.074 0.221 +ATOM 274 H2 HOH 77 -2.930 -8.278 1.107 +ATOM 275 O HOH 78 -2.497 -7.424 4.193 +ATOM 276 H1 HOH 78 -2.994 -8.053 4.716 +ATOM 277 H2 HOH 78 -3.043 -6.638 4.180 +ATOM 278 O HOH 79 -2.497 -7.424 7.295 +ATOM 279 H1 HOH 79 -2.769 -6.567 7.622 +ATOM 280 H2 HOH 79 -1.618 -7.549 7.652 +ATOM 281 O HOH 80 -2.497 -4.322 -14.419 +ATOM 282 H1 HOH 80 -1.777 -3.768 -14.120 +ATOM 283 H2 HOH 80 -3.212 -4.136 -13.811 +ATOM 284 O HOH 81 -2.497 -4.322 -11.317 +ATOM 285 H1 HOH 81 -2.279 -3.840 -10.520 +ATOM 286 H2 HOH 81 -3.454 -4.315 -11.347 +ATOM 287 O HOH 82 -2.497 -4.322 -8.215 +ATOM 288 H1 HOH 82 -2.264 -3.946 -7.367 +ATOM 289 H2 HOH 82 -1.703 -4.236 -8.742 +ATOM 290 O HOH 83 -2.497 -4.322 -5.113 +ATOM 291 H1 HOH 83 -1.640 -4.518 -5.490 +ATOM 292 H2 HOH 83 -2.592 -4.946 -4.394 +ATOM 293 O HOH 84 -2.497 -4.322 -2.011 +ATOM 294 H1 HOH 84 -3.397 -4.576 -1.806 +ATOM 295 H2 HOH 84 -2.156 -3.966 -1.191 +ATOM 296 O HOH 85 -2.497 -4.322 1.091 +ATOM 297 H1 HOH 85 -2.124 -4.361 1.972 +ATOM 298 H2 HOH 85 -2.592 -5.238 0.830 +ATOM 299 O HOH 86 -2.497 -4.322 4.193 +ATOM 300 H1 HOH 86 -1.745 -4.779 3.818 +ATOM 301 H2 HOH 86 -2.131 -3.807 4.912 +ATOM 302 O HOH 87 -2.497 -4.322 7.295 +ATOM 303 H1 HOH 87 -3.054 -3.545 7.334 +ATOM 304 H2 HOH 87 -1.690 -4.019 6.881 +ATOM 305 O HOH 88 -2.497 -4.322 10.397 +ATOM 306 H1 HOH 88 -3.007 -4.881 10.984 +ATOM 307 H2 HOH 88 -1.621 -4.308 10.781 +ATOM 308 O HOH 89 -2.497 -1.220 -14.419 +ATOM 309 H1 HOH 89 -2.369 -0.628 -13.679 +ATOM 310 H2 HOH 89 -3.364 -1.600 -14.275 +ATOM 311 O HOH 90 -2.497 -1.220 -11.317 +ATOM 312 H1 HOH 90 -2.840 -1.864 -10.698 +ATOM 313 H2 HOH 90 -1.878 -0.701 -10.805 +ATOM 314 O HOH 91 -2.497 -1.220 -8.215 +ATOM 315 H1 HOH 91 -1.947 -0.711 -8.811 +ATOM 316 H2 HOH 91 -2.071 -2.076 -8.167 +ATOM 317 O HOH 92 -2.497 -1.220 -5.113 +ATOM 318 H1 HOH 92 -1.836 -1.627 -4.554 +ATOM 319 H2 HOH 92 -3.171 -1.892 -5.215 +ATOM 320 O HOH 93 -2.497 -1.220 -2.011 +ATOM 321 H1 HOH 93 -1.806 -1.710 -2.457 +ATOM 322 H2 HOH 93 -2.037 -0.515 -1.557 +ATOM 323 O HOH 94 -2.497 -1.220 1.091 +ATOM 324 H1 HOH 94 -2.141 -1.611 0.294 +ATOM 325 H2 HOH 94 -1.727 -0.986 1.608 +ATOM 326 O HOH 95 -2.497 -1.220 4.193 +ATOM 327 H1 HOH 95 -2.519 -0.290 4.418 +ATOM 328 H2 HOH 95 -2.436 -1.670 5.036 +ATOM 329 O HOH 96 -2.497 -1.220 7.295 +ATOM 330 H1 HOH 96 -1.949 -1.850 7.763 +ATOM 331 H2 HOH 96 -3.119 -1.759 6.807 +ATOM 332 O HOH 97 -2.497 -1.220 10.397 +ATOM 333 H1 HOH 97 -2.258 -1.946 10.973 +ATOM 334 H2 HOH 97 -1.661 -0.884 10.075 +ATOM 335 O HOH 98 -2.497 1.882 -14.419 +ATOM 336 H1 HOH 98 -2.200 1.416 -13.638 +ATOM 337 H2 HOH 98 -3.451 1.888 -14.346 +ATOM 338 O HOH 99 -2.497 1.882 -11.317 +ATOM 339 H1 HOH 99 -1.644 1.458 -11.223 +ATOM 340 H2 HOH 99 -3.096 1.330 -10.814 +ATOM 341 O HOH 100 -2.497 1.882 -8.215 +ATOM 342 H1 HOH 100 -2.090 1.341 -7.539 +ATOM 343 H2 HOH 100 -3.104 1.291 -8.662 +ATOM 344 O HOH 101 -2.497 1.882 -5.113 +ATOM 345 H1 HOH 101 -2.937 1.045 -5.263 +ATOM 346 H2 HOH 101 -1.597 1.644 -4.893 +ATOM 347 O HOH 102 -2.497 1.882 -2.011 +ATOM 348 H1 HOH 102 -2.397 2.644 -1.441 +ATOM 349 H2 HOH 102 -2.833 1.194 -1.436 +ATOM 350 O HOH 103 -2.497 1.882 1.091 +ATOM 351 H1 HOH 103 -2.924 1.076 0.801 +ATOM 352 H2 HOH 103 -1.805 1.588 1.682 +ATOM 353 O HOH 104 -2.497 1.882 4.193 +ATOM 354 H1 HOH 104 -2.592 2.378 3.380 +ATOM 355 H2 HOH 104 -2.302 0.990 3.908 +ATOM 356 O HOH 105 -2.497 1.882 7.295 +ATOM 357 H1 HOH 105 -3.394 1.571 7.420 +ATOM 358 H2 HOH 105 -1.975 1.359 7.903 +ATOM 359 O HOH 106 -2.497 1.882 10.397 +ATOM 360 H1 HOH 106 -2.240 2.802 10.453 +ATOM 361 H2 HOH 106 -1.703 1.427 10.118 +ATOM 362 O HOH 107 -2.497 4.984 -17.521 +ATOM 363 H1 HOH 107 -1.879 5.633 -17.856 +ATOM 364 H2 HOH 107 -2.237 4.165 -17.943 +ATOM 365 O HOH 108 -2.497 4.984 -14.419 +ATOM 366 H1 HOH 108 -2.144 4.932 -15.307 +ATOM 367 H2 HOH 108 -2.756 5.900 -14.317 +ATOM 368 O HOH 109 -2.497 4.984 -11.317 +ATOM 369 H1 HOH 109 -3.298 5.255 -10.869 +ATOM 370 H2 HOH 109 -2.755 4.215 -11.825 +ATOM 371 O HOH 110 -2.497 4.984 -8.215 +ATOM 372 H1 HOH 110 -2.108 5.505 -7.513 +ATOM 373 H2 HOH 110 -2.788 4.180 -7.785 +ATOM 374 O HOH 111 -2.497 4.984 -5.113 +ATOM 375 H1 HOH 111 -2.671 4.113 -5.470 +ATOM 376 H2 HOH 111 -3.053 5.569 -5.628 +ATOM 377 O HOH 112 -2.497 4.984 -2.011 +ATOM 378 H1 HOH 112 -1.796 4.527 -2.476 +ATOM 379 H2 HOH 112 -2.523 5.853 -2.411 +ATOM 380 O HOH 113 -2.497 4.984 1.091 +ATOM 381 H1 HOH 113 -2.532 5.859 0.705 +ATOM 382 H2 HOH 113 -2.989 5.063 1.908 +ATOM 383 O HOH 114 -2.497 4.984 4.193 +ATOM 384 H1 HOH 114 -2.109 5.610 4.803 +ATOM 385 H2 HOH 114 -1.797 4.791 3.570 +ATOM 386 O HOH 115 -2.497 4.984 7.295 +ATOM 387 H1 HOH 115 -3.009 4.378 7.831 +ATOM 388 H2 HOH 115 -1.995 4.420 6.708 +ATOM 389 O HOH 116 -2.497 4.984 10.397 +ATOM 390 H1 HOH 116 -1.747 4.674 10.904 +ATOM 391 H2 HOH 116 -3.210 4.393 10.639 +ATOM 392 O HOH 117 -2.497 4.984 13.499 +ATOM 393 H1 HOH 117 -3.232 4.753 14.067 +ATOM 394 H2 HOH 117 -2.649 5.901 13.271 +ATOM 395 O HOH 118 -2.497 8.086 -14.419 +ATOM 396 H1 HOH 118 -2.944 7.926 -15.250 +ATOM 397 H2 HOH 118 -2.490 7.234 -13.983 +ATOM 398 O HOH 119 -2.497 8.086 -11.317 +ATOM 399 H1 HOH 119 -2.420 9.036 -11.405 +ATOM 400 H2 HOH 119 -1.896 7.735 -11.973 +ATOM 401 O HOH 120 -2.497 8.086 -8.215 +ATOM 402 H1 HOH 120 -1.831 7.620 -7.711 +ATOM 403 H2 HOH 120 -2.806 8.774 -7.626 +ATOM 404 O HOH 121 -2.497 8.086 -5.113 +ATOM 405 H1 HOH 121 -3.310 8.492 -4.813 +ATOM 406 H2 HOH 121 -2.301 7.424 -4.451 +ATOM 407 O HOH 122 -2.497 8.086 -2.011 +ATOM 408 H1 HOH 122 -2.479 7.132 -2.088 +ATOM 409 H2 HOH 122 -2.757 8.248 -1.104 +ATOM 410 O HOH 123 -2.497 8.086 1.091 +ATOM 411 H1 HOH 123 -1.961 7.861 1.851 +ATOM 412 H2 HOH 123 -1.865 8.314 0.410 +ATOM 413 O HOH 124 -2.497 8.086 4.193 +ATOM 414 H1 HOH 124 -1.897 8.827 4.116 +ATOM 415 H2 HOH 124 -3.119 8.205 3.475 +ATOM 416 O HOH 125 -2.497 8.086 7.295 +ATOM 417 H1 HOH 125 -3.005 8.893 7.374 +ATOM 418 H2 HOH 125 -1.933 8.230 6.536 +ATOM 419 O HOH 126 -2.497 8.086 10.397 +ATOM 420 H1 HOH 126 -1.656 8.518 10.546 +ATOM 421 H2 HOH 126 -2.378 7.202 10.743 +ATOM 422 O HOH 127 -2.497 11.188 -14.419 +ATOM 423 H1 HOH 127 -2.945 11.667 -15.116 +ATOM 424 H2 HOH 127 -2.621 11.729 -13.639 +ATOM 425 O HOH 128 -2.497 11.188 -11.317 +ATOM 426 H1 HOH 128 -2.100 10.320 -11.248 +ATOM 427 H2 HOH 128 -1.815 11.789 -11.018 +ATOM 428 O HOH 129 -2.497 11.188 -8.215 +ATOM 429 H1 HOH 129 -1.923 11.527 -7.529 +ATOM 430 H2 HOH 129 -2.754 10.320 -7.906 +ATOM 431 O HOH 130 -2.497 11.188 -5.113 +ATOM 432 H1 HOH 130 -2.522 10.299 -4.760 +ATOM 433 H2 HOH 130 -1.985 11.686 -4.476 +ATOM 434 O HOH 131 -2.497 11.188 -2.011 +ATOM 435 H1 HOH 131 -3.066 11.679 -1.417 +ATOM 436 H2 HOH 131 -1.914 10.697 -1.433 +ATOM 437 O HOH 132 -2.497 11.188 1.091 +ATOM 438 H1 HOH 132 -2.362 11.550 1.967 +ATOM 439 H2 HOH 132 -1.614 11.066 0.744 +ATOM 440 O HOH 133 -2.497 11.188 4.193 +ATOM 441 H1 HOH 133 -3.044 10.678 3.596 +ATOM 442 H2 HOH 133 -1.700 10.668 4.294 +ATOM 443 O HOH 134 -2.497 11.188 7.295 +ATOM 444 H1 HOH 134 -2.219 11.329 8.200 +ATOM 445 H2 HOH 134 -3.077 10.428 7.338 +ATOM 446 O HOH 135 -2.497 11.188 10.397 +ATOM 447 H1 HOH 135 -1.560 11.353 10.495 +ATOM 448 H2 HOH 135 -2.580 10.778 9.537 +ATOM 449 O HOH 136 -2.497 14.290 -14.419 +ATOM 450 H1 HOH 136 -1.797 14.028 -13.822 +ATOM 451 H2 HOH 136 -3.300 14.176 -13.911 +ATOM 452 O HOH 137 -2.497 14.290 -11.317 +ATOM 453 H1 HOH 137 -2.352 14.337 -10.372 +ATOM 454 H2 HOH 137 -1.734 14.724 -11.699 +ATOM 455 O HOH 138 -2.497 14.290 -8.215 +ATOM 456 H1 HOH 138 -3.009 13.633 -7.744 +ATOM 457 H2 HOH 138 -2.916 14.351 -9.073 +ATOM 458 O HOH 139 -2.497 14.290 -5.113 +ATOM 459 H1 HOH 139 -1.956 14.329 -4.325 +ATOM 460 H2 HOH 139 -2.208 13.497 -5.563 +ATOM 461 O HOH 140 -2.497 14.290 -2.011 +ATOM 462 H1 HOH 140 -3.425 14.494 -2.130 +ATOM 463 H2 HOH 140 -2.271 14.684 -1.169 +ATOM 464 O HOH 141 -2.497 14.290 1.091 +ATOM 465 H1 HOH 141 -1.787 13.650 1.053 +ATOM 466 H2 HOH 141 -2.787 14.274 2.003 +ATOM 467 O HOH 142 -2.497 14.290 4.193 +ATOM 468 H1 HOH 142 -3.178 14.019 3.577 +ATOM 469 H2 HOH 142 -2.536 13.640 4.895 +ATOM 470 O HOH 143 -2.497 14.290 7.295 +ATOM 471 H1 HOH 143 -3.270 14.442 7.839 +ATOM 472 H2 HOH 143 -2.169 15.166 7.093 +ATOM 473 O HOH 144 -2.497 14.290 10.397 +ATOM 474 H1 HOH 144 -1.558 14.328 10.216 +ATOM 475 H2 HOH 144 -2.570 13.728 11.168 +ATOM 476 O HOH 145 -2.497 17.392 -11.317 +ATOM 477 H1 HOH 145 -1.575 17.536 -11.528 +ATOM 478 H2 HOH 145 -2.483 16.753 -10.606 +ATOM 479 O HOH 146 -2.497 17.392 -8.215 +ATOM 480 H1 HOH 146 -1.774 16.774 -8.319 +ATOM 481 H2 HOH 146 -2.761 17.301 -7.300 +ATOM 482 O HOH 147 -2.497 17.392 -5.113 +ATOM 483 H1 HOH 147 -1.800 17.844 -5.589 +ATOM 484 H2 HOH 147 -2.161 17.303 -4.222 +ATOM 485 O HOH 148 -2.497 17.392 -2.011 +ATOM 486 H1 HOH 148 -2.619 17.128 -1.099 +ATOM 487 H2 HOH 148 -2.323 18.332 -1.967 +ATOM 488 O HOH 149 -2.497 17.392 1.091 +ATOM 489 H1 HOH 149 -2.916 16.811 1.726 +ATOM 490 H2 HOH 149 -1.944 16.815 0.565 +ATOM 491 O HOH 150 -2.497 17.392 4.193 +ATOM 492 H1 HOH 150 -3.336 17.428 3.734 +ATOM 493 H2 HOH 150 -2.056 16.626 3.827 +ATOM 494 O HOH 151 -2.497 17.392 7.295 +ATOM 495 H1 HOH 151 -1.892 18.110 7.110 +ATOM 496 H2 HOH 151 -2.929 17.647 8.110 +ATOM 497 O HOH 152 -2.497 20.494 -2.011 +ATOM 498 H1 HOH 152 -1.860 21.004 -2.511 +ATOM 499 H2 HOH 152 -3.337 20.685 -2.429 +ATOM 500 O HOH 153 0.605 -10.526 -8.215 +ATOM 501 H1 HOH 153 0.344 -9.806 -7.642 +ATOM 502 H2 HOH 153 0.025 -10.452 -8.973 +ATOM 503 O HOH 154 0.605 -10.526 -5.113 +ATOM 504 H1 HOH 154 0.175 -10.915 -4.352 +ATOM 505 H2 HOH 154 0.271 -9.630 -5.145 +ATOM 506 O HOH 155 0.605 -10.526 -2.011 +ATOM 507 H1 HOH 155 0.870 -11.377 -1.663 +ATOM 508 H2 HOH 155 1.404 -10.162 -2.390 +ATOM 509 O HOH 156 0.605 -10.526 1.091 +ATOM 510 H1 HOH 156 0.606 -11.418 1.438 +ATOM 511 H2 HOH 156 0.290 -10.619 0.192 +ATOM 512 O HOH 157 0.605 -10.526 4.193 +ATOM 513 H1 HOH 157 0.999 -11.156 4.797 +ATOM 514 H2 HOH 157 -0.263 -10.354 4.558 +ATOM 515 O HOH 158 0.605 -7.424 -14.419 +ATOM 516 H1 HOH 158 1.058 -8.020 -15.016 +ATOM 517 H2 HOH 158 0.216 -7.997 -13.758 +ATOM 518 O HOH 159 0.605 -7.424 -11.317 +ATOM 519 H1 HOH 159 0.695 -6.860 -10.549 +ATOM 520 H2 HOH 159 -0.120 -7.042 -11.811 +ATOM 521 O HOH 160 0.605 -7.424 -8.215 +ATOM 522 H1 HOH 160 1.016 -7.078 -7.424 +ATOM 523 H2 HOH 160 0.008 -6.731 -8.498 +ATOM 524 O HOH 161 0.605 -7.424 -5.113 +ATOM 525 H1 HOH 161 -0.325 -7.243 -4.976 +ATOM 526 H2 HOH 161 0.851 -7.984 -4.377 +ATOM 527 O HOH 162 0.605 -7.424 -2.011 +ATOM 528 H1 HOH 162 0.805 -8.007 -1.279 +ATOM 529 H2 HOH 162 -0.213 -6.996 -1.759 +ATOM 530 O HOH 163 0.605 -7.424 1.091 +ATOM 531 H1 HOH 163 0.937 -6.800 1.736 +ATOM 532 H2 HOH 163 -0.294 -7.141 0.924 +ATOM 533 O HOH 164 0.605 -7.424 4.193 +ATOM 534 H1 HOH 164 -0.051 -8.060 3.908 +ATOM 535 H2 HOH 164 0.680 -7.565 5.137 +ATOM 536 O HOH 165 0.605 -7.424 7.295 +ATOM 537 H1 HOH 165 0.243 -6.629 6.904 +ATOM 538 H2 HOH 165 -0.005 -7.644 7.999 +ATOM 539 O HOH 166 0.605 -7.424 10.397 +ATOM 540 H1 HOH 166 0.186 -7.260 11.242 +ATOM 541 H2 HOH 166 0.918 -8.327 10.456 +ATOM 542 O HOH 167 0.605 -4.322 -14.419 +ATOM 543 H1 HOH 167 1.543 -4.489 -14.331 +ATOM 544 H2 HOH 167 0.417 -3.651 -13.764 +ATOM 545 O HOH 168 0.605 -4.322 -11.317 +ATOM 546 H1 HOH 168 0.573 -5.237 -11.038 +ATOM 547 H2 HOH 168 0.639 -4.364 -12.273 +ATOM 548 O HOH 169 0.605 -4.322 -8.215 +ATOM 549 H1 HOH 169 0.029 -3.563 -8.127 +ATOM 550 H2 HOH 169 0.390 -4.874 -7.463 +ATOM 551 O HOH 170 0.605 -4.322 -5.113 +ATOM 552 H1 HOH 170 -0.080 -4.268 -4.447 +ATOM 553 H2 HOH 170 1.257 -4.914 -4.739 +ATOM 554 O HOH 171 0.605 -4.322 -2.011 +ATOM 555 H1 HOH 171 1.101 -3.560 -1.713 +ATOM 556 H2 HOH 171 -0.104 -3.955 -2.538 +ATOM 557 O HOH 172 0.605 -4.322 1.091 +ATOM 558 H1 HOH 172 0.807 -3.633 0.459 +ATOM 559 H2 HOH 172 0.239 -5.032 0.563 +ATOM 560 O HOH 173 0.605 -4.322 4.193 +ATOM 561 H1 HOH 173 0.814 -4.126 5.106 +ATOM 562 H2 HOH 173 -0.352 -4.337 4.164 +ATOM 563 O HOH 174 0.605 -4.322 7.295 +ATOM 564 H1 HOH 174 0.577 -3.628 7.953 +ATOM 565 H2 HOH 174 0.699 -3.860 6.463 +ATOM 566 O HOH 175 0.605 -4.322 10.397 +ATOM 567 H1 HOH 175 1.388 -4.845 10.570 +ATOM 568 H2 HOH 175 0.075 -4.416 11.189 +ATOM 569 O HOH 176 0.605 -1.220 -17.521 +ATOM 570 H1 HOH 176 0.894 -1.960 -18.055 +ATOM 571 H2 HOH 176 0.544 -1.574 -16.634 +ATOM 572 O HOH 177 0.605 -1.220 -14.419 +ATOM 573 H1 HOH 177 1.328 -1.467 -13.844 +ATOM 574 H2 HOH 177 -0.101 -1.824 -14.190 +ATOM 575 O HOH 178 0.605 -1.220 -11.317 +ATOM 576 H1 HOH 178 -0.119 -1.766 -11.012 +ATOM 577 H2 HOH 178 1.361 -1.520 -10.813 +ATOM 578 O HOH 179 0.605 -1.220 -8.215 +ATOM 579 H1 HOH 179 1.356 -0.631 -8.153 +ATOM 580 H2 HOH 179 -0.148 -0.674 -7.987 +ATOM 581 O HOH 180 0.605 -1.220 -5.113 +ATOM 582 H1 HOH 180 -0.129 -1.197 -4.499 +ATOM 583 H2 HOH 180 1.169 -0.497 -4.840 +ATOM 584 O HOH 181 0.605 -1.220 -2.011 +ATOM 585 H1 HOH 181 0.376 -0.394 -2.436 +ATOM 586 H2 HOH 181 1.498 -1.088 -1.693 +ATOM 587 O HOH 182 0.605 -1.220 1.091 +ATOM 588 H1 HOH 182 -0.043 -0.653 0.672 +ATOM 589 H2 HOH 182 0.103 -1.726 1.730 +ATOM 590 O HOH 183 0.605 -1.220 4.193 +ATOM 591 H1 HOH 183 0.115 -1.297 3.375 +ATOM 592 H2 HOH 183 1.509 -1.068 3.918 +ATOM 593 O HOH 184 0.605 -1.220 7.295 +ATOM 594 H1 HOH 184 0.731 -0.482 6.699 +ATOM 595 H2 HOH 184 0.061 -0.868 8.000 +ATOM 596 O HOH 185 0.605 -1.220 10.397 +ATOM 597 H1 HOH 185 1.210 -1.310 9.661 +ATOM 598 H2 HOH 185 1.079 -1.585 11.144 +ATOM 599 O HOH 186 0.605 -1.220 13.499 +ATOM 600 H1 HOH 186 0.867 -1.921 14.096 +ATOM 601 H2 HOH 186 1.285 -1.210 12.826 +ATOM 602 O HOH 187 0.605 1.882 -17.521 +ATOM 603 H1 HOH 187 0.595 0.948 -17.313 +ATOM 604 H2 HOH 187 -0.022 1.975 -18.238 +ATOM 605 O HOH 188 0.605 1.882 -14.419 +ATOM 606 H1 HOH 188 0.943 1.328 -15.123 +ATOM 607 H2 HOH 188 0.857 2.770 -14.671 +ATOM 608 O HOH 189 0.605 1.882 -11.317 +ATOM 609 H1 HOH 189 -0.027 1.204 -11.076 +ATOM 610 H2 HOH 189 0.335 2.651 -10.815 +ATOM 611 O HOH 190 0.605 1.882 -8.215 +ATOM 612 H1 HOH 190 0.508 2.461 -7.459 +ATOM 613 H2 HOH 190 0.275 1.036 -7.913 +ATOM 614 O HOH 191 0.605 1.882 -5.113 +ATOM 615 H1 HOH 191 0.663 1.015 -4.713 +ATOM 616 H2 HOH 191 1.200 1.842 -5.861 +ATOM 617 O HOH 192 0.605 1.882 -2.011 +ATOM 618 H1 HOH 192 0.594 0.957 -1.766 +ATOM 619 H2 HOH 192 1.344 1.962 -2.613 +ATOM 620 O HOH 193 0.605 1.882 1.091 +ATOM 621 H1 HOH 193 0.009 2.431 0.581 +ATOM 622 H2 HOH 193 0.108 1.654 1.876 +ATOM 623 O HOH 194 0.605 1.882 4.193 +ATOM 624 H1 HOH 194 -0.253 1.637 3.846 +ATOM 625 H2 HOH 194 0.519 1.778 5.141 +ATOM 626 O HOH 195 0.605 1.882 7.295 +ATOM 627 H1 HOH 195 1.351 2.089 7.857 +ATOM 628 H2 HOH 195 0.667 2.507 6.573 +ATOM 629 O HOH 196 0.605 1.882 10.397 +ATOM 630 H1 HOH 196 0.013 2.065 11.127 +ATOM 631 H2 HOH 196 0.128 2.177 9.622 +ATOM 632 O HOH 197 0.605 1.882 13.499 +ATOM 633 H1 HOH 197 1.202 2.194 12.820 +ATOM 634 H2 HOH 197 1.141 1.846 14.291 +ATOM 635 O HOH 198 0.605 4.984 -17.521 +ATOM 636 H1 HOH 198 1.143 5.048 -18.310 +ATOM 637 H2 HOH 198 -0.078 5.644 -17.643 +ATOM 638 O HOH 199 0.605 4.984 -14.419 +ATOM 639 H1 HOH 199 1.552 5.049 -14.540 +ATOM 640 H2 HOH 199 0.498 4.692 -13.514 +ATOM 641 O HOH 200 0.605 4.984 -11.317 +ATOM 642 H1 HOH 200 0.659 4.357 -10.596 +ATOM 643 H2 HOH 200 1.441 4.897 -11.775 +ATOM 644 O HOH 201 0.605 4.984 -8.215 +ATOM 645 H1 HOH 201 0.708 4.299 -7.555 +ATOM 646 H2 HOH 201 1.494 5.152 -8.528 +ATOM 647 O HOH 202 0.605 4.984 -5.113 +ATOM 648 H1 HOH 202 0.025 5.743 -5.051 +ATOM 649 H2 HOH 202 1.405 5.326 -5.510 +ATOM 650 O HOH 203 0.605 4.984 1.091 +ATOM 651 H1 HOH 203 0.821 4.094 1.369 +ATOM 652 H2 HOH 203 0.868 5.536 1.827 +ATOM 653 O HOH 204 0.605 4.984 4.193 +ATOM 654 H1 HOH 204 0.659 4.200 3.646 +ATOM 655 H2 HOH 204 0.863 4.686 5.065 +ATOM 656 O HOH 205 0.605 4.984 7.295 +ATOM 657 H1 HOH 205 1.062 4.429 7.927 +ATOM 658 H2 HOH 205 0.228 5.688 7.823 +ATOM 659 O HOH 206 0.605 4.984 10.397 +ATOM 660 H1 HOH 206 0.127 4.325 9.895 +ATOM 661 H2 HOH 206 0.326 5.819 10.023 +ATOM 662 O HOH 207 0.605 4.984 13.499 +ATOM 663 H1 HOH 207 0.420 4.078 13.254 +ATOM 664 H2 HOH 207 1.519 5.118 13.250 +ATOM 665 O HOH 208 0.605 8.086 -17.521 +ATOM 666 H1 HOH 208 -0.049 7.485 -17.878 +ATOM 667 H2 HOH 208 1.174 8.288 -18.263 +ATOM 668 O HOH 209 0.605 8.086 -14.419 +ATOM 669 H1 HOH 209 -0.005 7.459 -14.806 +ATOM 670 H2 HOH 209 0.934 8.591 -15.163 +ATOM 671 O HOH 210 0.605 8.086 -11.317 +ATOM 672 H1 HOH 210 0.830 8.036 -10.388 +ATOM 673 H2 HOH 210 -0.047 7.397 -11.443 +ATOM 674 O HOH 211 0.605 8.086 -8.215 +ATOM 675 H1 HOH 211 0.839 8.695 -7.515 +ATOM 676 H2 HOH 211 -0.345 7.993 -8.145 +ATOM 677 O HOH 212 0.605 8.086 -5.113 +ATOM 678 H1 HOH 212 1.236 7.729 -4.489 +ATOM 679 H2 HOH 212 -0.213 8.145 -4.619 +ATOM 680 O HOH 213 0.605 8.086 -2.011 +ATOM 681 H1 HOH 213 1.065 7.287 -1.754 +ATOM 682 H2 HOH 213 -0.243 8.027 -1.572 +ATOM 683 O HOH 214 0.605 8.086 1.091 +ATOM 684 H1 HOH 214 0.413 7.149 1.061 +ATOM 685 H2 HOH 214 1.541 8.146 0.901 +ATOM 686 O HOH 215 0.605 8.086 4.193 +ATOM 687 H1 HOH 215 -0.332 7.902 4.264 +ATOM 688 H2 HOH 215 0.849 8.421 5.056 +ATOM 689 O HOH 216 0.605 8.086 7.295 +ATOM 690 H1 HOH 216 -0.038 7.960 6.598 +ATOM 691 H2 HOH 216 1.184 8.774 6.967 +ATOM 692 O HOH 217 0.605 8.086 10.397 +ATOM 693 H1 HOH 217 -0.076 7.508 10.742 +ATOM 694 H2 HOH 217 1.050 8.423 11.175 +ATOM 695 O HOH 218 0.605 8.086 13.499 +ATOM 696 H1 HOH 218 0.085 7.508 14.058 +ATOM 697 H2 HOH 218 0.299 7.901 12.612 +ATOM 698 O HOH 219 0.605 11.188 -17.521 +ATOM 699 H1 HOH 219 1.378 11.306 -18.073 +ATOM 700 H2 HOH 219 0.811 11.661 -16.715 +ATOM 701 O HOH 220 0.605 11.188 -14.419 +ATOM 702 H1 HOH 220 1.336 10.603 -14.224 +ATOM 703 H2 HOH 220 0.631 11.845 -13.724 +ATOM 704 O HOH 221 0.605 11.188 -11.317 +ATOM 705 H1 HOH 221 1.483 11.522 -11.500 +ATOM 706 H2 HOH 221 0.022 11.917 -11.531 +ATOM 707 O HOH 222 0.605 11.188 -8.215 +ATOM 708 H1 HOH 222 1.384 10.926 -7.725 +ATOM 709 H2 HOH 222 0.660 12.143 -8.260 +ATOM 710 O HOH 223 0.605 11.188 -5.113 +ATOM 711 H1 HOH 223 1.342 11.483 -4.579 +ATOM 712 H2 HOH 223 1.011 10.730 -5.849 +ATOM 713 O HOH 224 0.605 11.188 -2.011 +ATOM 714 H1 HOH 224 1.264 11.104 -1.323 +ATOM 715 H2 HOH 224 0.002 10.462 -1.856 +ATOM 716 O HOH 225 0.605 11.188 1.091 +ATOM 717 H1 HOH 225 0.223 10.627 1.766 +ATOM 718 H2 HOH 225 0.090 11.994 1.129 +ATOM 719 O HOH 226 0.605 11.188 4.193 +ATOM 720 H1 HOH 226 0.220 12.038 4.408 +ATOM 721 H2 HOH 226 0.332 11.022 3.291 +ATOM 722 O HOH 227 0.605 11.188 7.295 +ATOM 723 H1 HOH 227 1.217 10.546 7.653 +ATOM 724 H2 HOH 227 0.138 10.717 6.606 +ATOM 725 O HOH 228 0.605 11.188 10.397 +ATOM 726 H1 HOH 228 1.230 11.807 10.020 +ATOM 727 H2 HOH 228 1.111 10.703 11.049 +ATOM 728 O HOH 229 0.605 11.188 13.499 +ATOM 729 H1 HOH 229 0.620 10.377 12.991 +ATOM 730 H2 HOH 229 0.920 10.934 14.366 +ATOM 731 O HOH 230 0.605 14.290 -14.419 +ATOM 732 H1 HOH 230 1.146 14.902 -14.918 +ATOM 733 H2 HOH 230 -0.243 14.302 -14.864 +ATOM 734 O HOH 231 0.605 14.290 -11.317 +ATOM 735 H1 HOH 231 0.621 13.605 -10.649 +ATOM 736 H2 HOH 231 -0.233 14.733 -11.187 +ATOM 737 O HOH 232 0.605 14.290 -8.215 +ATOM 738 H1 HOH 232 1.113 15.057 -7.951 +ATOM 739 H2 HOH 232 -0.071 14.208 -7.543 +ATOM 740 O HOH 233 0.605 14.290 -5.113 +ATOM 741 H1 HOH 233 0.454 13.416 -4.754 +ATOM 742 H2 HOH 233 1.485 14.248 -5.487 +ATOM 743 O HOH 234 0.605 14.290 -2.011 +ATOM 744 H1 HOH 234 1.281 13.639 -1.824 +ATOM 745 H2 HOH 234 0.840 14.641 -2.870 +ATOM 746 O HOH 235 0.605 14.290 1.091 +ATOM 747 H1 HOH 235 0.955 13.635 1.694 +ATOM 748 H2 HOH 235 0.992 14.068 0.244 +ATOM 749 O HOH 236 0.605 14.290 4.193 +ATOM 750 H1 HOH 236 1.158 15.013 4.489 +ATOM 751 H2 HOH 236 0.822 14.186 3.267 +ATOM 752 O HOH 237 0.605 14.290 7.295 +ATOM 753 H1 HOH 237 -0.101 14.393 7.933 +ATOM 754 H2 HOH 237 1.145 15.072 7.408 +ATOM 755 O HOH 238 0.605 14.290 10.397 +ATOM 756 H1 HOH 238 -0.196 14.320 9.873 +ATOM 757 H2 HOH 238 0.600 13.419 10.793 +ATOM 758 O HOH 239 0.605 17.392 -14.419 +ATOM 759 H1 HOH 239 0.618 17.200 -15.357 +ATOM 760 H2 HOH 239 0.825 18.322 -14.362 +ATOM 761 O HOH 240 0.605 17.392 -11.317 +ATOM 762 H1 HOH 240 0.734 17.394 -10.369 +ATOM 763 H2 HOH 240 -0.309 17.652 -11.436 +ATOM 764 O HOH 241 0.605 17.392 -8.215 +ATOM 765 H1 HOH 241 0.788 18.107 -7.606 +ATOM 766 H2 HOH 241 1.448 16.955 -8.333 +ATOM 767 O HOH 242 0.605 17.392 -5.113 +ATOM 768 H1 HOH 242 0.224 18.225 -5.391 +ATOM 769 H2 HOH 242 -0.000 16.729 -5.445 +ATOM 770 O HOH 243 0.605 17.392 -2.011 +ATOM 771 H1 HOH 243 0.641 17.051 -2.904 +ATOM 772 H2 HOH 243 0.088 18.195 -2.081 +ATOM 773 O HOH 244 0.605 17.392 1.091 +ATOM 774 H1 HOH 244 0.054 17.986 1.601 +ATOM 775 H2 HOH 244 1.158 17.970 0.566 +ATOM 776 O HOH 245 0.605 17.392 4.193 +ATOM 777 H1 HOH 245 0.223 16.645 4.654 +ATOM 778 H2 HOH 245 1.118 17.001 3.486 +ATOM 779 O HOH 246 0.605 17.392 7.295 +ATOM 780 H1 HOH 246 1.054 17.266 6.460 +ATOM 781 H2 HOH 246 -0.323 17.289 7.086 +ATOM 782 O HOH 247 0.605 17.392 10.397 +ATOM 783 H1 HOH 247 0.182 17.063 11.190 +ATOM 784 H2 HOH 247 1.539 17.389 10.605 +ATOM 785 O HOH 248 0.605 20.494 -8.215 +ATOM 786 H1 HOH 248 -0.324 20.574 -7.997 +ATOM 787 H2 HOH 248 1.051 20.496 -7.369 +ATOM 788 O HOH 249 0.605 20.494 -5.113 +ATOM 789 H1 HOH 249 -0.238 20.072 -4.947 +ATOM 790 H2 HOH 249 0.628 20.618 -6.062 +ATOM 791 O HOH 250 0.605 20.494 -2.011 +ATOM 792 H1 HOH 250 0.377 21.151 -1.353 +ATOM 793 H2 HOH 250 0.851 21.003 -2.783 +ATOM 794 O HOH 251 0.605 20.494 1.091 +ATOM 795 H1 HOH 251 0.197 20.323 1.940 +ATOM 796 H2 HOH 251 0.269 19.804 0.520 +ATOM 797 O HOH 252 0.605 20.494 4.193 +ATOM 798 H1 HOH 252 0.348 20.581 5.111 +ATOM 799 H2 HOH 252 1.372 21.059 4.104 +ATOM 800 O HOH 253 3.707 -13.628 -5.113 +ATOM 801 H1 HOH 253 4.333 -14.017 -4.502 +ATOM 802 H2 HOH 253 3.701 -14.224 -5.862 +ATOM 803 O HOH 254 3.707 -13.628 -2.011 +ATOM 804 H1 HOH 254 3.425 -14.532 -1.867 +ATOM 805 H2 HOH 254 2.914 -13.171 -2.292 +ATOM 806 O HOH 255 3.707 -13.628 1.091 +ATOM 807 H1 HOH 255 2.983 -14.176 0.788 +ATOM 808 H2 HOH 255 4.493 -14.137 0.891 +ATOM 809 O HOH 256 3.707 -10.526 -11.317 +ATOM 810 H1 HOH 256 4.137 -11.035 -12.004 +ATOM 811 H2 HOH 256 4.067 -10.873 -10.501 +ATOM 812 O HOH 257 3.707 -10.526 -8.215 +ATOM 813 H1 HOH 257 4.643 -10.505 -8.019 +ATOM 814 H2 HOH 257 3.294 -10.104 -7.462 +ATOM 815 O HOH 258 3.707 -10.526 -5.113 +ATOM 816 H1 HOH 258 2.959 -10.240 -4.590 +ATOM 817 H2 HOH 258 4.090 -9.715 -5.447 +ATOM 818 O HOH 259 3.707 -10.526 -2.011 +ATOM 819 H1 HOH 259 2.807 -10.461 -1.692 +ATOM 820 H2 HOH 259 3.620 -10.841 -2.911 +ATOM 821 O HOH 260 3.707 -10.526 1.091 +ATOM 822 H1 HOH 260 3.579 -11.148 0.374 +ATOM 823 H2 HOH 260 4.335 -9.891 0.749 +ATOM 824 O HOH 261 3.707 -10.526 4.193 +ATOM 825 H1 HOH 261 4.097 -9.653 4.165 +ATOM 826 H2 HOH 261 4.273 -11.023 4.783 +ATOM 827 O HOH 262 3.707 -10.526 7.295 +ATOM 828 H1 HOH 262 4.273 -11.199 6.918 +ATOM 829 H2 HOH 262 3.612 -9.875 6.600 +ATOM 830 O HOH 263 3.707 -7.424 -14.419 +ATOM 831 H1 HOH 263 3.514 -6.590 -14.846 +ATOM 832 H2 HOH 263 3.363 -7.325 -13.532 +ATOM 833 O HOH 264 3.707 -7.424 -11.317 +ATOM 834 H1 HOH 264 4.407 -6.772 -11.299 +ATOM 835 H2 HOH 264 3.206 -7.261 -10.518 +ATOM 836 O HOH 265 3.707 -7.424 -8.215 +ATOM 837 H1 HOH 265 3.636 -7.430 -7.261 +ATOM 838 H2 HOH 265 3.373 -6.566 -8.475 +ATOM 839 O HOH 266 3.707 -7.424 -5.113 +ATOM 840 H1 HOH 266 3.513 -6.705 -5.714 +ATOM 841 H2 HOH 266 4.620 -7.287 -4.861 +ATOM 842 O HOH 267 3.707 -7.424 -2.011 +ATOM 843 H1 HOH 267 4.079 -6.984 -2.775 +ATOM 844 H2 HOH 267 2.769 -7.243 -2.063 +ATOM 845 O HOH 268 3.707 -7.424 1.091 +ATOM 846 H1 HOH 268 3.637 -7.954 1.885 +ATOM 847 H2 HOH 268 4.612 -7.542 0.803 +ATOM 848 O HOH 269 3.707 -7.424 4.193 +ATOM 849 H1 HOH 269 3.460 -6.525 4.408 +ATOM 850 H2 HOH 269 3.259 -7.959 4.848 +ATOM 851 O HOH 270 3.707 -7.424 7.295 +ATOM 852 H1 HOH 270 4.438 -7.466 7.911 +ATOM 853 H2 HOH 270 4.040 -7.837 6.499 +ATOM 854 O HOH 271 3.707 -7.424 10.397 +ATOM 855 H1 HOH 271 4.275 -7.245 11.146 +ATOM 856 H2 HOH 271 4.028 -8.254 10.045 +ATOM 857 O HOH 272 3.707 -4.322 -17.521 +ATOM 858 H1 HOH 272 3.673 -5.146 -17.036 +ATOM 859 H2 HOH 272 4.358 -3.797 -17.057 +ATOM 860 O HOH 273 3.707 -4.322 -14.419 +ATOM 861 H1 HOH 273 3.945 -3.694 -15.101 +ATOM 862 H2 HOH 273 3.825 -5.179 -14.830 +ATOM 863 O HOH 274 3.707 -4.322 -11.317 +ATOM 864 H1 HOH 274 4.466 -4.441 -11.887 +ATOM 865 H2 HOH 274 3.872 -4.902 -10.574 +ATOM 866 O HOH 275 3.707 -4.322 -8.215 +ATOM 867 H1 HOH 275 3.147 -5.014 -7.862 +ATOM 868 H2 HOH 275 4.519 -4.769 -8.454 +ATOM 869 O HOH 276 3.707 -4.322 -5.113 +ATOM 870 H1 HOH 276 2.959 -3.726 -5.151 +ATOM 871 H2 HOH 276 3.476 -4.952 -4.430 +ATOM 872 O HOH 277 3.707 -4.322 -2.011 +ATOM 873 H1 HOH 277 4.079 -4.677 -2.818 +ATOM 874 H2 HOH 277 3.221 -3.547 -2.291 +ATOM 875 O HOH 278 3.707 -4.322 1.091 +ATOM 876 H1 HOH 278 4.529 -4.508 0.638 +ATOM 877 H2 HOH 278 3.591 -5.059 1.691 +ATOM 878 O HOH 279 3.707 -4.322 4.193 +ATOM 879 H1 HOH 279 3.895 -3.428 3.910 +ATOM 880 H2 HOH 279 3.233 -4.218 5.018 +ATOM 881 O HOH 280 3.707 -4.322 7.295 +ATOM 882 H1 HOH 280 4.216 -4.772 7.969 +ATOM 883 H2 HOH 280 3.101 -3.765 7.784 +ATOM 884 O HOH 281 3.707 -4.322 10.397 +ATOM 885 H1 HOH 281 3.680 -4.936 9.664 +ATOM 886 H2 HOH 281 2.819 -4.336 10.754 +ATOM 887 O HOH 282 3.707 -4.322 13.499 +ATOM 888 H1 HOH 282 2.888 -4.635 13.883 +ATOM 889 H2 HOH 282 4.167 -3.902 14.225 +ATOM 890 O HOH 283 3.707 -1.220 -17.521 +ATOM 891 H1 HOH 283 3.884 -0.834 -18.379 +ATOM 892 H2 HOH 283 2.979 -1.822 -17.675 +ATOM 893 O HOH 284 3.707 -1.220 -14.419 +ATOM 894 H1 HOH 284 3.493 -0.971 -13.520 +ATOM 895 H2 HOH 284 2.991 -1.798 -14.685 +ATOM 896 O HOH 285 3.707 -1.220 -11.317 +ATOM 897 H1 HOH 285 3.439 -0.360 -11.641 +ATOM 898 H2 HOH 285 4.422 -1.035 -10.708 +ATOM 899 O HOH 286 3.707 -1.220 -8.215 +ATOM 900 H1 HOH 286 4.296 -1.271 -7.462 +ATOM 901 H2 HOH 286 3.842 -0.340 -8.567 +ATOM 902 O HOH 287 3.707 -1.220 -5.113 +ATOM 903 H1 HOH 287 3.223 -1.952 -4.731 +ATOM 904 H2 HOH 287 4.137 -0.801 -4.368 +ATOM 905 O HOH 288 3.707 -1.220 -2.011 +ATOM 906 H1 HOH 288 3.034 -1.883 -1.859 +ATOM 907 H2 HOH 288 4.319 -1.329 -1.284 +ATOM 908 O HOH 289 3.707 -1.220 1.091 +ATOM 909 H1 HOH 289 2.923 -0.812 1.458 +ATOM 910 H2 HOH 289 3.405 -2.065 0.759 +ATOM 911 O HOH 290 3.707 -1.220 4.193 +ATOM 912 H1 HOH 290 3.459 -0.578 4.858 +ATOM 913 H2 HOH 290 3.682 -2.061 4.650 +ATOM 914 O HOH 291 3.707 -1.220 7.295 +ATOM 915 H1 HOH 291 3.139 -1.820 7.779 +ATOM 916 H2 HOH 291 3.112 -0.560 6.940 +ATOM 917 O HOH 292 3.707 -1.220 10.397 +ATOM 918 H1 HOH 292 4.017 -2.125 10.434 +ATOM 919 H2 HOH 292 3.326 -1.133 9.524 +ATOM 920 O HOH 293 3.707 -1.220 13.499 +ATOM 921 H1 HOH 293 3.803 -2.127 13.210 +ATOM 922 H2 HOH 293 4.589 -0.855 13.439 +ATOM 923 O HOH 294 3.707 1.882 -20.623 +ATOM 924 H1 HOH 294 3.207 1.375 -21.263 +ATOM 925 H2 HOH 294 3.597 2.791 -20.900 +ATOM 926 O HOH 295 3.707 1.882 -17.521 +ATOM 927 H1 HOH 295 3.189 2.647 -17.773 +ATOM 928 H2 HOH 295 3.780 1.367 -18.325 +ATOM 929 O HOH 296 3.707 1.882 -14.419 +ATOM 930 H1 HOH 296 3.807 2.220 -13.530 +ATOM 931 H2 HOH 296 2.785 1.632 -14.478 +ATOM 932 O HOH 297 3.707 1.882 -11.317 +ATOM 933 H1 HOH 297 4.558 2.033 -10.907 +ATOM 934 H2 HOH 297 3.915 1.635 -12.218 +ATOM 935 O HOH 298 3.707 1.882 -5.113 +ATOM 936 H1 HOH 298 4.663 1.845 -5.121 +ATOM 937 H2 HOH 298 3.440 1.085 -4.656 +ATOM 938 O HOH 299 3.707 1.882 -2.011 +ATOM 939 H1 HOH 299 4.477 1.851 -2.579 +ATOM 940 H2 HOH 299 2.994 2.154 -2.588 +ATOM 941 O HOH 300 3.707 1.882 1.091 +ATOM 942 H1 HOH 300 3.489 0.952 1.032 +ATOM 943 H2 HOH 300 2.883 2.332 0.903 +ATOM 944 O HOH 301 3.707 1.882 4.193 +ATOM 945 H1 HOH 301 2.996 2.501 4.360 +ATOM 946 H2 HOH 301 4.296 1.988 4.940 +ATOM 947 O HOH 302 3.707 1.882 7.295 +ATOM 948 H1 HOH 302 4.132 1.751 8.143 +ATOM 949 H2 HOH 302 3.875 1.071 6.815 +ATOM 950 O HOH 303 3.707 1.882 10.397 +ATOM 951 H1 HOH 303 3.621 1.016 10.796 +ATOM 952 H2 HOH 303 2.932 2.360 10.692 +ATOM 953 O HOH 304 3.707 1.882 13.499 +ATOM 954 H1 HOH 304 4.212 1.474 12.796 +ATOM 955 H2 HOH 304 2.793 1.737 13.255 +ATOM 956 O HOH 305 3.707 1.882 16.601 +ATOM 957 H1 HOH 305 3.479 1.253 17.286 +ATOM 958 H2 HOH 305 3.093 1.697 15.891 +ATOM 959 O HOH 306 3.707 4.984 -20.623 +ATOM 960 H1 HOH 306 2.995 4.488 -21.028 +ATOM 961 H2 HOH 306 4.393 4.335 -20.467 +ATOM 962 O HOH 307 3.707 4.984 -17.521 +ATOM 963 H1 HOH 307 3.094 5.716 -17.586 +ATOM 964 H2 HOH 307 3.713 4.598 -18.397 +ATOM 965 O HOH 308 3.707 4.984 -14.419 +ATOM 966 H1 HOH 308 2.959 5.572 -14.315 +ATOM 967 H2 HOH 308 3.318 4.139 -14.645 +ATOM 968 O HOH 309 3.707 4.984 -11.317 +ATOM 969 H1 HOH 309 3.412 4.294 -11.911 +ATOM 970 H2 HOH 309 4.555 4.679 -10.996 +ATOM 971 O HOH 310 3.707 4.984 1.091 +ATOM 972 H1 HOH 310 2.982 5.250 0.526 +ATOM 973 H2 HOH 310 3.987 5.793 1.518 +ATOM 974 O HOH 311 3.707 4.984 4.193 +ATOM 975 H1 HOH 311 3.587 5.743 3.623 +ATOM 976 H2 HOH 311 4.594 4.679 4.004 +ATOM 977 O HOH 312 3.707 4.984 7.295 +ATOM 978 H1 HOH 312 2.907 4.460 7.258 +ATOM 979 H2 HOH 312 3.717 5.343 8.182 +ATOM 980 O HOH 313 3.707 4.984 10.397 +ATOM 981 H1 HOH 313 4.531 5.154 9.942 +ATOM 982 H2 HOH 313 3.295 4.282 9.894 +ATOM 983 O HOH 314 3.707 4.984 13.499 +ATOM 984 H1 HOH 314 3.632 5.500 12.697 +ATOM 985 H2 HOH 314 3.871 4.091 13.196 +ATOM 986 O HOH 315 3.707 4.984 16.601 +ATOM 987 H1 HOH 315 4.062 4.109 16.445 +ATOM 988 H2 HOH 315 4.346 5.577 16.206 +ATOM 989 O HOH 316 3.707 8.086 -20.623 +ATOM 990 H1 HOH 316 3.103 8.722 -21.007 +ATOM 991 H2 HOH 316 3.272 7.794 -19.823 +ATOM 992 O HOH 317 3.707 8.086 -17.521 +ATOM 993 H1 HOH 317 3.868 8.776 -16.878 +ATOM 994 H2 HOH 317 4.578 7.837 -17.829 +ATOM 995 O HOH 318 3.707 8.086 -14.419 +ATOM 996 H1 HOH 318 3.311 7.818 -13.590 +ATOM 997 H2 HOH 318 3.467 7.393 -15.035 +ATOM 998 O HOH 319 3.707 8.086 -11.317 +ATOM 999 H1 HOH 319 4.255 8.857 -11.174 +ATOM 1000 H2 HOH 319 2.817 8.388 -11.138 +ATOM 1001 O HOH 320 3.707 8.086 -8.215 +ATOM 1002 H1 HOH 320 3.799 7.262 -7.737 +ATOM 1003 H2 HOH 320 3.381 7.829 -9.077 +ATOM 1004 O HOH 321 3.707 8.086 -5.113 +ATOM 1005 H1 HOH 321 3.313 7.293 -5.477 +ATOM 1006 H2 HOH 321 4.274 7.771 -4.409 +ATOM 1007 O HOH 322 3.707 8.086 1.091 +ATOM 1008 H1 HOH 322 3.030 8.731 1.296 +ATOM 1009 H2 HOH 322 3.763 7.540 1.875 +ATOM 1010 O HOH 323 3.707 8.086 4.193 +ATOM 1011 H1 HOH 323 4.312 8.522 4.793 +ATOM 1012 H2 HOH 323 3.269 8.801 3.732 +ATOM 1013 O HOH 324 3.707 8.086 7.295 +ATOM 1014 H1 HOH 324 3.979 8.662 8.009 +ATOM 1015 H2 HOH 324 4.336 7.365 7.315 +ATOM 1016 O HOH 325 3.707 8.086 10.397 +ATOM 1017 H1 HOH 325 3.517 7.728 11.264 +ATOM 1018 H2 HOH 325 3.818 9.025 10.544 +ATOM 1019 O HOH 326 3.707 8.086 13.499 +ATOM 1020 H1 HOH 326 4.094 7.398 14.040 +ATOM 1021 H2 HOH 326 2.820 7.776 13.316 +ATOM 1022 O HOH 327 3.707 8.086 16.601 +ATOM 1023 H1 HOH 327 3.497 7.416 17.252 +ATOM 1024 H2 HOH 327 4.629 7.938 16.393 +ATOM 1025 O HOH 328 3.707 11.188 -17.521 +ATOM 1026 H1 HOH 328 2.901 11.258 -17.010 +ATOM 1027 H2 HOH 328 4.408 11.259 -16.874 +ATOM 1028 O HOH 329 3.707 11.188 -14.419 +ATOM 1029 H1 HOH 329 3.094 11.866 -14.136 +ATOM 1030 H2 HOH 329 4.570 11.587 -14.314 +ATOM 1031 O HOH 330 3.707 11.188 -11.317 +ATOM 1032 H1 HOH 330 3.852 12.132 -11.375 +ATOM 1033 H2 HOH 330 4.173 10.922 -10.525 +ATOM 1034 O HOH 331 3.707 11.188 -8.215 +ATOM 1035 H1 HOH 331 3.200 10.394 -8.385 +ATOM 1036 H2 HOH 331 4.619 10.901 -8.245 +ATOM 1037 O HOH 332 3.707 11.188 -5.113 +ATOM 1038 H1 HOH 332 3.222 11.997 -5.275 +ATOM 1039 H2 HOH 332 3.403 10.894 -4.255 +ATOM 1040 O HOH 333 3.707 11.188 -2.011 +ATOM 1041 H1 HOH 333 3.988 11.102 -2.922 +ATOM 1042 H2 HOH 333 4.472 11.540 -1.556 +ATOM 1043 O HOH 334 3.707 11.188 1.091 +ATOM 1044 H1 HOH 334 3.198 10.395 0.922 +ATOM 1045 H2 HOH 334 4.335 10.931 1.766 +ATOM 1046 O HOH 335 3.707 11.188 4.193 +ATOM 1047 H1 HOH 335 3.108 10.804 3.553 +ATOM 1048 H2 HOH 335 3.800 12.100 3.918 +ATOM 1049 O HOH 336 3.707 11.188 7.295 +ATOM 1050 H1 HOH 336 3.319 11.710 6.593 +ATOM 1051 H2 HOH 336 3.340 10.312 7.174 +ATOM 1052 O HOH 337 3.707 11.188 10.397 +ATOM 1053 H1 HOH 337 4.404 11.107 9.747 +ATOM 1054 H2 HOH 337 4.069 11.770 11.065 +ATOM 1055 O HOH 338 3.707 11.188 13.499 +ATOM 1056 H1 HOH 338 3.131 10.855 14.187 +ATOM 1057 H2 HOH 338 4.389 10.523 13.414 +ATOM 1058 O HOH 339 3.707 14.290 -17.521 +ATOM 1059 H1 HOH 339 4.006 14.860 -16.813 +ATOM 1060 H2 HOH 339 3.532 13.451 -17.096 +ATOM 1061 O HOH 340 3.707 14.290 -14.419 +ATOM 1062 H1 HOH 340 4.210 15.047 -14.120 +ATOM 1063 H2 HOH 340 4.314 13.804 -14.977 +ATOM 1064 O HOH 341 3.707 14.290 -11.317 +ATOM 1065 H1 HOH 341 3.082 14.798 -10.800 +ATOM 1066 H2 HOH 341 3.656 14.668 -12.195 +ATOM 1067 O HOH 342 3.707 14.290 -8.215 +ATOM 1068 H1 HOH 342 3.229 14.107 -7.406 +ATOM 1069 H2 HOH 342 3.135 13.965 -8.910 +ATOM 1070 O HOH 343 3.707 14.290 -5.113 +ATOM 1071 H1 HOH 343 2.992 14.751 -5.551 +ATOM 1072 H2 HOH 343 3.576 14.475 -4.183 +ATOM 1073 O HOH 344 3.707 14.290 -2.011 +ATOM 1074 H1 HOH 344 3.114 13.660 -1.602 +ATOM 1075 H2 HOH 344 4.572 13.886 -1.943 +ATOM 1076 O HOH 345 3.707 14.290 1.091 +ATOM 1077 H1 HOH 345 3.911 13.360 1.184 +ATOM 1078 H2 HOH 345 3.606 14.605 1.989 +ATOM 1079 O HOH 346 3.707 14.290 4.193 +ATOM 1080 H1 HOH 346 3.982 13.475 4.611 +ATOM 1081 H2 HOH 346 2.935 14.564 4.688 +ATOM 1082 O HOH 347 3.707 14.290 7.295 +ATOM 1083 H1 HOH 347 4.384 13.929 7.867 +ATOM 1084 H2 HOH 347 2.883 14.007 7.690 +ATOM 1085 O HOH 348 3.707 14.290 10.397 +ATOM 1086 H1 HOH 348 3.069 14.056 9.723 +ATOM 1087 H2 HOH 348 4.498 13.807 10.158 +ATOM 1088 O HOH 349 3.707 14.290 13.499 +ATOM 1089 H1 HOH 349 3.910 13.633 12.834 +ATOM 1090 H2 HOH 349 3.037 14.842 13.095 +ATOM 1091 O HOH 350 3.707 17.392 -14.419 +ATOM 1092 H1 HOH 350 4.506 17.148 -14.885 +ATOM 1093 H2 HOH 350 3.009 17.279 -15.064 +ATOM 1094 O HOH 351 3.707 17.392 -11.317 +ATOM 1095 H1 HOH 351 4.347 17.679 -10.666 +ATOM 1096 H2 HOH 351 2.860 17.504 -10.886 +ATOM 1097 O HOH 352 3.707 17.392 -8.215 +ATOM 1098 H1 HOH 352 4.361 17.663 -7.571 +ATOM 1099 H2 HOH 352 3.078 16.873 -7.714 +ATOM 1100 O HOH 353 3.707 17.392 -5.113 +ATOM 1101 H1 HOH 353 3.128 17.400 -5.875 +ATOM 1102 H2 HOH 353 3.455 18.168 -4.613 +ATOM 1103 O HOH 354 3.707 17.392 -2.011 +ATOM 1104 H1 HOH 354 3.793 18.107 -2.641 +ATOM 1105 H2 HOH 354 3.137 17.743 -1.327 +ATOM 1106 O HOH 355 3.707 17.392 1.091 +ATOM 1107 H1 HOH 355 4.149 16.708 1.593 +ATOM 1108 H2 HOH 355 3.134 16.917 0.489 +ATOM 1109 O HOH 356 3.707 17.392 4.193 +ATOM 1110 H1 HOH 356 3.459 17.036 5.046 +ATOM 1111 H2 HOH 356 3.175 18.182 4.100 +ATOM 1112 O HOH 357 3.707 17.392 7.295 +ATOM 1113 H1 HOH 357 3.092 17.609 6.595 +ATOM 1114 H2 HOH 357 3.152 17.196 8.050 +ATOM 1115 O HOH 358 3.707 17.392 10.397 +ATOM 1116 H1 HOH 358 2.938 16.916 10.710 +ATOM 1117 H2 HOH 358 3.983 16.915 9.615 +ATOM 1118 O HOH 359 3.707 20.494 -11.317 +ATOM 1119 H1 HOH 359 4.645 20.659 -11.224 +ATOM 1120 H2 HOH 359 3.589 20.293 -12.245 +ATOM 1121 O HOH 360 3.707 20.494 -8.215 +ATOM 1122 H1 HOH 360 4.031 21.336 -8.536 +ATOM 1123 H2 HOH 360 4.412 20.161 -7.660 +ATOM 1124 O HOH 361 3.707 20.494 -5.113 +ATOM 1125 H1 HOH 361 4.213 20.716 -5.895 +ATOM 1126 H2 HOH 361 3.901 19.571 -4.955 +ATOM 1127 O HOH 362 3.707 20.494 -2.011 +ATOM 1128 H1 HOH 362 3.190 19.965 -2.618 +ATOM 1129 H2 HOH 362 4.241 19.860 -1.534 +ATOM 1130 O HOH 363 3.707 20.494 1.091 +ATOM 1131 H1 HOH 363 3.189 21.041 0.501 +ATOM 1132 H2 HOH 363 4.097 19.831 0.523 +ATOM 1133 O HOH 364 3.707 20.494 4.193 +ATOM 1134 H1 HOH 364 3.247 19.992 3.521 +ATOM 1135 H2 HOH 364 3.281 20.242 5.012 +ATOM 1136 O HOH 365 3.707 20.494 7.295 +ATOM 1137 H1 HOH 365 3.495 20.699 6.385 +ATOM 1138 H2 HOH 365 4.406 19.843 7.238 +ATOM 1139 O HOH 366 3.707 23.596 -5.113 +ATOM 1140 H1 HOH 366 3.028 23.699 -5.780 +ATOM 1141 H2 HOH 366 4.521 23.826 -5.562 +ATOM 1142 O HOH 367 3.707 23.596 -2.011 +ATOM 1143 H1 HOH 367 4.243 23.016 -2.551 +ATOM 1144 H2 HOH 367 3.491 24.329 -2.588 +ATOM 1145 O HOH 368 3.707 23.596 1.091 +ATOM 1146 H1 HOH 368 4.100 23.899 1.909 +ATOM 1147 H2 HOH 368 4.306 22.922 0.773 +ATOM 1148 O HOH 369 6.809 -13.628 -8.215 +ATOM 1149 H1 HOH 369 6.200 -13.201 -8.817 +ATOM 1150 H2 HOH 369 6.375 -13.583 -7.363 +ATOM 1151 O HOH 370 6.809 -13.628 -5.113 +ATOM 1152 H1 HOH 370 7.114 -14.301 -5.722 +ATOM 1153 H2 HOH 370 7.008 -12.801 -5.551 +ATOM 1154 O HOH 371 6.809 -13.628 -2.011 +ATOM 1155 H1 HOH 371 7.488 -12.998 -2.251 +ATOM 1156 H2 HOH 371 5.987 -13.187 -2.222 +ATOM 1157 O HOH 372 6.809 -13.628 1.091 +ATOM 1158 H1 HOH 372 6.130 -13.024 1.390 +ATOM 1159 H2 HOH 372 7.572 -13.073 0.934 +ATOM 1160 O HOH 373 6.809 -13.628 4.193 +ATOM 1161 H1 HOH 373 7.731 -13.882 4.156 +ATOM 1162 H2 HOH 373 6.718 -12.954 3.520 +ATOM 1163 O HOH 374 6.809 -10.526 -11.317 +ATOM 1164 H1 HOH 374 6.254 -9.931 -11.822 +ATOM 1165 H2 HOH 374 6.242 -11.272 -11.119 +ATOM 1166 O HOH 375 6.809 -10.526 -8.215 +ATOM 1167 H1 HOH 375 7.576 -9.966 -8.331 +ATOM 1168 H2 HOH 375 7.136 -11.414 -8.359 +ATOM 1169 O HOH 376 6.809 -10.526 -5.113 +ATOM 1170 H1 HOH 376 7.001 -10.950 -4.276 +ATOM 1171 H2 HOH 376 6.239 -9.792 -4.885 +ATOM 1172 O HOH 377 6.809 -10.526 -2.011 +ATOM 1173 H1 HOH 377 6.222 -9.771 -2.032 +ATOM 1174 H2 HOH 377 7.287 -10.436 -1.187 +ATOM 1175 O HOH 378 6.809 -10.526 1.091 +ATOM 1176 H1 HOH 378 6.270 -10.765 1.845 +ATOM 1177 H2 HOH 378 6.676 -11.239 0.466 +ATOM 1178 O HOH 379 6.809 -10.526 4.193 +ATOM 1179 H1 HOH 379 6.478 -11.227 3.632 +ATOM 1180 H2 HOH 379 6.102 -10.365 4.817 +ATOM 1181 O HOH 380 6.809 -10.526 7.295 +ATOM 1182 H1 HOH 380 6.869 -11.409 6.929 +ATOM 1183 H2 HOH 380 7.417 -10.007 6.770 +ATOM 1184 O HOH 381 6.809 -7.424 -14.419 +ATOM 1185 H1 HOH 381 7.521 -7.836 -14.908 +ATOM 1186 H2 HOH 381 6.020 -7.643 -14.914 +ATOM 1187 O HOH 382 6.809 -7.424 -11.317 +ATOM 1188 H1 HOH 382 6.199 -7.158 -10.630 +ATOM 1189 H2 HOH 382 7.180 -6.603 -11.640 +ATOM 1190 O HOH 383 6.809 -7.424 -8.215 +ATOM 1191 H1 HOH 383 7.090 -6.572 -8.547 +ATOM 1192 H2 HOH 383 6.818 -7.995 -8.983 +ATOM 1193 O HOH 384 6.809 -7.424 -5.113 +ATOM 1194 H1 HOH 384 6.773 -6.934 -4.292 +ATOM 1195 H2 HOH 384 7.293 -8.220 -4.895 +ATOM 1196 O HOH 385 6.809 -7.424 -2.011 +ATOM 1197 H1 HOH 385 7.148 -7.670 -1.150 +ATOM 1198 H2 HOH 385 5.949 -7.842 -2.059 +ATOM 1199 O HOH 386 6.809 -7.424 1.091 +ATOM 1200 H1 HOH 386 6.699 -6.480 1.203 +ATOM 1201 H2 HOH 386 7.472 -7.667 1.737 +ATOM 1202 O HOH 387 6.809 -7.424 4.193 +ATOM 1203 H1 HOH 387 6.455 -6.912 4.920 +ATOM 1204 H2 HOH 387 6.045 -7.646 3.662 +ATOM 1205 O HOH 388 6.809 -7.424 7.295 +ATOM 1206 H1 HOH 388 7.631 -6.989 7.070 +ATOM 1207 H2 HOH 388 6.475 -6.933 8.046 +ATOM 1208 O HOH 389 6.809 -7.424 10.397 +ATOM 1209 H1 HOH 389 6.790 -6.707 9.764 +ATOM 1210 H2 HOH 389 7.689 -7.391 10.771 +ATOM 1211 O HOH 390 6.809 -4.322 -17.521 +ATOM 1212 H1 HOH 390 7.599 -4.079 -18.004 +ATOM 1213 H2 HOH 390 6.093 -4.164 -18.137 +ATOM 1214 O HOH 391 6.809 -4.322 -14.419 +ATOM 1215 H1 HOH 391 6.580 -4.695 -13.568 +ATOM 1216 H2 HOH 391 6.102 -4.601 -15.001 +ATOM 1217 O HOH 392 6.809 -4.322 -11.317 +ATOM 1218 H1 HOH 392 6.213 -4.816 -10.754 +ATOM 1219 H2 HOH 392 7.614 -4.246 -10.806 +ATOM 1220 O HOH 393 6.809 -4.322 -8.215 +ATOM 1221 H1 HOH 393 6.397 -4.201 -9.070 +ATOM 1222 H2 HOH 393 6.773 -5.266 -8.063 +ATOM 1223 O HOH 394 6.809 -4.322 -5.113 +ATOM 1224 H1 HOH 394 7.604 -4.167 -5.623 +ATOM 1225 H2 HOH 394 6.212 -3.623 -5.380 +ATOM 1226 O HOH 395 6.809 -4.322 -2.011 +ATOM 1227 H1 HOH 395 6.553 -5.130 -2.456 +ATOM 1228 H2 HOH 395 6.948 -4.584 -1.101 +ATOM 1229 O HOH 396 6.809 -4.322 1.091 +ATOM 1230 H1 HOH 396 7.340 -4.599 0.345 +ATOM 1231 H2 HOH 396 7.142 -4.836 1.827 +ATOM 1232 O HOH 397 6.809 -4.322 4.193 +ATOM 1233 H1 HOH 397 7.371 -3.976 4.886 +ATOM 1234 H2 HOH 397 6.310 -3.565 3.888 +ATOM 1235 O HOH 398 6.809 -4.322 7.295 +ATOM 1236 H1 HOH 398 7.129 -5.129 6.891 +ATOM 1237 H2 HOH 398 6.750 -4.528 8.228 +ATOM 1238 O HOH 399 6.809 -4.322 10.397 +ATOM 1239 H1 HOH 399 7.693 -4.602 10.632 +ATOM 1240 H2 HOH 399 6.924 -3.806 9.599 +ATOM 1241 O HOH 400 6.809 -4.322 13.499 +ATOM 1242 H1 HOH 400 6.603 -3.416 13.728 +ATOM 1243 H2 HOH 400 5.973 -4.783 13.567 +ATOM 1244 O HOH 401 6.809 -1.220 -20.623 +ATOM 1245 H1 HOH 401 7.627 -0.908 -20.238 +ATOM 1246 H2 HOH 401 6.876 -0.988 -21.549 +ATOM 1247 O HOH 402 6.809 -1.220 -17.521 +ATOM 1248 H1 HOH 402 6.413 -1.518 -16.703 +ATOM 1249 H2 HOH 402 6.154 -0.639 -17.908 +ATOM 1250 O HOH 403 6.809 -1.220 -14.419 +ATOM 1251 H1 HOH 403 7.574 -0.850 -13.979 +ATOM 1252 H2 HOH 403 6.194 -0.490 -14.488 +ATOM 1253 O HOH 404 6.809 -1.220 -11.317 +ATOM 1254 H1 HOH 404 7.523 -0.734 -11.728 +ATOM 1255 H2 HOH 404 7.234 -1.980 -10.920 +ATOM 1256 O HOH 405 6.809 -1.220 -8.215 +ATOM 1257 H1 HOH 405 6.427 -1.860 -7.615 +ATOM 1258 H2 HOH 405 7.709 -1.519 -8.341 +ATOM 1259 O HOH 406 6.809 -1.220 -5.113 +ATOM 1260 H1 HOH 406 6.680 -1.467 -4.198 +ATOM 1261 H2 HOH 406 6.660 -2.029 -5.603 +ATOM 1262 O HOH 407 6.809 -1.220 -2.011 +ATOM 1263 H1 HOH 407 7.717 -1.347 -2.285 +ATOM 1264 H2 HOH 407 6.445 -0.619 -2.660 +ATOM 1265 O HOH 408 6.809 -1.220 1.091 +ATOM 1266 H1 HOH 408 6.310 -1.286 1.905 +ATOM 1267 H2 HOH 408 7.292 -0.398 1.171 +ATOM 1268 O HOH 409 6.809 -1.220 4.193 +ATOM 1269 H1 HOH 409 7.137 -1.714 3.442 +ATOM 1270 H2 HOH 409 6.372 -0.461 3.808 +ATOM 1271 O HOH 410 6.809 -1.220 7.295 +ATOM 1272 H1 HOH 410 6.114 -1.865 7.165 +ATOM 1273 H2 HOH 410 6.611 -0.822 8.143 +ATOM 1274 O HOH 411 6.809 -1.220 10.397 +ATOM 1275 H1 HOH 411 7.237 -1.779 9.749 +ATOM 1276 H2 HOH 411 6.656 -0.394 9.938 +ATOM 1277 O HOH 412 6.809 -1.220 13.499 +ATOM 1278 H1 HOH 412 7.246 -1.962 13.082 +ATOM 1279 H2 HOH 412 7.495 -0.797 14.015 +ATOM 1280 O HOH 413 6.809 -1.220 16.601 +ATOM 1281 H1 HOH 413 6.251 -1.626 15.938 +ATOM 1282 H2 HOH 413 7.543 -1.826 16.702 +ATOM 1283 O HOH 414 6.809 1.882 -20.623 +ATOM 1284 H1 HOH 414 5.931 2.193 -20.403 +ATOM 1285 H2 HOH 414 6.686 1.358 -21.415 +ATOM 1286 O HOH 415 6.809 1.882 -17.521 +ATOM 1287 H1 HOH 415 7.730 2.098 -17.377 +ATOM 1288 H2 HOH 415 6.502 1.562 -16.673 +ATOM 1289 O HOH 416 6.809 1.882 -14.419 +ATOM 1290 H1 HOH 416 7.495 2.376 -14.867 +ATOM 1291 H2 HOH 416 6.123 1.772 -15.078 +ATOM 1292 O HOH 417 6.809 1.882 -11.317 +ATOM 1293 H1 HOH 417 7.320 2.685 -11.412 +ATOM 1294 H2 HOH 417 7.463 1.193 -11.201 +ATOM 1295 O HOH 418 6.809 1.882 -5.113 +ATOM 1296 H1 HOH 418 6.998 0.962 -4.928 +ATOM 1297 H2 HOH 418 7.566 2.356 -4.770 +ATOM 1298 O HOH 419 6.809 1.882 -2.011 +ATOM 1299 H1 HOH 419 6.811 0.927 -2.068 +ATOM 1300 H2 HOH 419 7.266 2.171 -2.800 +ATOM 1301 O HOH 420 6.809 1.882 1.091 +ATOM 1302 H1 HOH 420 6.152 2.317 0.548 +ATOM 1303 H2 HOH 420 6.392 1.065 1.363 +ATOM 1304 O HOH 421 6.809 1.882 4.193 +ATOM 1305 H1 HOH 421 7.293 1.260 3.649 +ATOM 1306 H2 HOH 421 7.333 1.962 4.990 +ATOM 1307 O HOH 422 6.809 1.882 7.295 +ATOM 1308 H1 HOH 422 6.271 1.732 8.073 +ATOM 1309 H2 HOH 422 6.221 2.315 6.677 +ATOM 1310 O HOH 423 6.809 1.882 10.397 +ATOM 1311 H1 HOH 423 7.098 1.277 9.715 +ATOM 1312 H2 HOH 423 7.492 1.834 11.066 +ATOM 1313 O HOH 424 6.809 1.882 13.499 +ATOM 1314 H1 HOH 424 6.633 1.364 14.285 +ATOM 1315 H2 HOH 424 6.588 1.299 12.773 +ATOM 1316 O HOH 425 6.809 1.882 16.601 +ATOM 1317 H1 HOH 425 7.668 1.839 16.182 +ATOM 1318 H2 HOH 425 6.203 1.557 15.936 +ATOM 1319 O HOH 426 6.809 4.984 -20.623 +ATOM 1320 H1 HOH 426 6.605 5.873 -20.912 +ATOM 1321 H2 HOH 426 7.153 5.092 -19.737 +ATOM 1322 O HOH 427 6.809 4.984 -17.521 +ATOM 1323 H1 HOH 427 7.429 4.649 -16.875 +ATOM 1324 H2 HOH 427 5.968 4.606 -17.265 +ATOM 1325 O HOH 428 6.809 4.984 -14.419 +ATOM 1326 H1 HOH 428 7.127 5.826 -14.743 +ATOM 1327 H2 HOH 428 5.964 4.865 -14.852 +ATOM 1328 O HOH 429 6.809 4.984 -11.317 +ATOM 1329 H1 HOH 429 7.499 5.105 -10.665 +ATOM 1330 H2 HOH 429 6.118 4.514 -10.851 +ATOM 1331 O HOH 430 6.809 4.984 1.091 +ATOM 1332 H1 HOH 430 6.923 5.912 1.297 +ATOM 1333 H2 HOH 430 7.218 4.876 0.233 +ATOM 1334 O HOH 431 6.809 4.984 4.193 +ATOM 1335 H1 HOH 431 6.533 4.323 3.559 +ATOM 1336 H2 HOH 431 6.832 4.519 5.029 +ATOM 1337 O HOH 432 6.809 4.984 7.295 +ATOM 1338 H1 HOH 432 7.432 5.024 6.570 +ATOM 1339 H2 HOH 432 5.958 4.866 6.873 +ATOM 1340 O HOH 433 6.809 4.984 10.397 +ATOM 1341 H1 HOH 433 6.981 5.484 11.195 +ATOM 1342 H2 HOH 433 7.466 5.293 9.774 +ATOM 1343 O HOH 434 6.809 4.984 13.499 +ATOM 1344 H1 HOH 434 5.881 4.813 13.341 +ATOM 1345 H2 HOH 434 6.836 5.363 14.378 +ATOM 1346 O HOH 435 6.809 4.984 16.601 +ATOM 1347 H1 HOH 435 7.622 5.099 16.110 +ATOM 1348 H2 HOH 435 6.876 4.105 16.974 +ATOM 1349 O HOH 436 6.809 8.086 -20.623 +ATOM 1350 H1 HOH 436 6.378 8.661 -21.255 +ATOM 1351 H2 HOH 436 7.735 8.120 -20.862 +ATOM 1352 O HOH 437 6.809 8.086 -17.521 +ATOM 1353 H1 HOH 437 6.218 7.397 -17.823 +ATOM 1354 H2 HOH 437 6.246 8.691 -17.039 +ATOM 1355 O HOH 438 6.809 8.086 -14.419 +ATOM 1356 H1 HOH 438 6.284 7.800 -13.672 +ATOM 1357 H2 HOH 438 6.199 8.582 -14.965 +ATOM 1358 O HOH 439 6.809 8.086 -11.317 +ATOM 1359 H1 HOH 439 6.617 8.684 -12.040 +ATOM 1360 H2 HOH 439 6.387 8.485 -10.557 +ATOM 1361 O HOH 440 6.809 8.086 -8.215 +ATOM 1362 H1 HOH 440 7.263 8.914 -8.058 +ATOM 1363 H2 HOH 440 6.706 8.045 -9.166 +ATOM 1364 O HOH 441 6.809 8.086 -5.113 +ATOM 1365 H1 HOH 441 6.228 7.802 -4.407 +ATOM 1366 H2 HOH 441 7.331 8.788 -4.726 +ATOM 1367 O HOH 442 6.809 8.086 1.091 +ATOM 1368 H1 HOH 442 7.145 8.852 1.555 +ATOM 1369 H2 HOH 442 6.081 8.423 0.569 +ATOM 1370 O HOH 443 6.809 8.086 4.193 +ATOM 1371 H1 HOH 443 6.006 8.094 4.714 +ATOM 1372 H2 HOH 443 7.273 8.881 4.454 +ATOM 1373 O HOH 444 6.809 8.086 7.295 +ATOM 1374 H1 HOH 444 7.108 8.905 6.901 +ATOM 1375 H2 HOH 444 6.199 8.359 7.981 +ATOM 1376 O HOH 445 6.809 8.086 10.397 +ATOM 1377 H1 HOH 445 7.447 7.595 10.915 +ATOM 1378 H2 HOH 445 6.196 7.423 10.080 +ATOM 1379 O HOH 446 6.809 8.086 13.499 +ATOM 1380 H1 HOH 446 6.399 8.691 12.881 +ATOM 1381 H2 HOH 446 6.221 7.332 13.522 +ATOM 1382 O HOH 447 6.809 8.086 16.601 +ATOM 1383 H1 HOH 447 6.064 8.196 16.011 +ATOM 1384 H2 HOH 447 6.815 7.152 16.810 +ATOM 1385 O HOH 448 6.809 11.188 -20.623 +ATOM 1386 H1 HOH 448 6.940 11.939 -21.202 +ATOM 1387 H2 HOH 448 6.599 10.465 -21.214 +ATOM 1388 O HOH 449 6.809 11.188 -17.521 +ATOM 1389 H1 HOH 449 6.159 10.485 -17.509 +ATOM 1390 H2 HOH 449 7.314 11.062 -16.719 +ATOM 1391 O HOH 450 6.809 11.188 -14.419 +ATOM 1392 H1 HOH 450 6.342 11.879 -14.889 +ATOM 1393 H2 HOH 450 7.560 10.985 -14.976 +ATOM 1394 O HOH 451 6.809 11.188 -11.317 +ATOM 1395 H1 HOH 451 6.772 11.565 -10.438 +ATOM 1396 H2 HOH 451 7.352 11.798 -11.817 +ATOM 1397 O HOH 452 6.809 11.188 -8.215 +ATOM 1398 H1 HOH 452 6.928 10.762 -7.366 +ATOM 1399 H2 HOH 452 6.073 10.725 -8.615 +ATOM 1400 O HOH 453 6.809 11.188 -5.113 +ATOM 1401 H1 HOH 453 7.430 11.402 -4.417 +ATOM 1402 H2 HOH 453 5.971 11.526 -4.799 +ATOM 1403 O HOH 454 6.809 11.188 -2.011 +ATOM 1404 H1 HOH 454 7.364 11.937 -1.795 +ATOM 1405 H2 HOH 454 7.077 10.505 -1.396 +ATOM 1406 O HOH 455 6.809 11.188 1.091 +ATOM 1407 H1 HOH 455 7.356 10.694 0.481 +ATOM 1408 H2 HOH 455 6.648 12.021 0.648 +ATOM 1409 O HOH 456 6.809 11.188 4.193 +ATOM 1410 H1 HOH 456 6.447 11.133 3.309 +ATOM 1411 H2 HOH 456 7.601 10.652 4.162 +ATOM 1412 O HOH 457 6.809 11.188 7.295 +ATOM 1413 H1 HOH 457 7.121 10.531 6.673 +ATOM 1414 H2 HOH 457 6.023 10.800 7.680 +ATOM 1415 O HOH 458 6.809 11.188 10.397 +ATOM 1416 H1 HOH 458 6.196 10.466 10.533 +ATOM 1417 H2 HOH 458 7.128 11.400 11.274 +ATOM 1418 O HOH 459 6.809 11.188 13.499 +ATOM 1419 H1 HOH 459 7.474 11.868 13.606 +ATOM 1420 H2 HOH 459 7.053 10.738 12.691 +ATOM 1421 O HOH 460 6.809 11.188 16.601 +ATOM 1422 H1 HOH 460 6.685 10.247 16.724 +ATOM 1423 H2 HOH 460 6.266 11.405 15.844 +ATOM 1424 O HOH 461 6.809 14.290 -17.521 +ATOM 1425 H1 HOH 461 6.463 14.100 -18.393 +ATOM 1426 H2 HOH 461 7.432 13.584 -17.351 +ATOM 1427 O HOH 462 6.809 14.290 -14.419 +ATOM 1428 H1 HOH 462 6.144 14.741 -13.900 +ATOM 1429 H2 HOH 462 6.315 13.852 -15.112 +ATOM 1430 O HOH 463 6.809 14.290 -11.317 +ATOM 1431 H1 HOH 463 6.084 13.758 -11.645 +ATOM 1432 H2 HOH 463 6.471 14.686 -10.514 +ATOM 1433 O HOH 464 6.809 14.290 -8.215 +ATOM 1434 H1 HOH 464 6.250 13.745 -7.662 +ATOM 1435 H2 HOH 464 7.384 13.669 -8.662 +ATOM 1436 O HOH 465 6.809 14.290 -5.113 +ATOM 1437 H1 HOH 465 6.094 13.874 -4.633 +ATOM 1438 H2 HOH 465 6.482 14.370 -6.009 +ATOM 1439 O HOH 466 6.809 14.290 -2.011 +ATOM 1440 H1 HOH 466 7.558 14.469 -2.579 +ATOM 1441 H2 HOH 466 6.304 15.103 -2.018 +ATOM 1442 O HOH 467 6.809 14.290 1.091 +ATOM 1443 H1 HOH 467 7.485 13.993 0.483 +ATOM 1444 H2 HOH 467 6.970 13.790 1.891 +ATOM 1445 O HOH 468 6.809 14.290 4.193 +ATOM 1446 H1 HOH 468 6.009 14.337 3.670 +ATOM 1447 H2 HOH 468 7.208 13.455 3.949 +ATOM 1448 O HOH 469 6.809 14.290 7.295 +ATOM 1449 H1 HOH 469 7.322 13.540 6.996 +ATOM 1450 H2 HOH 469 6.247 13.937 7.984 +ATOM 1451 O HOH 470 6.809 14.290 10.397 +ATOM 1452 H1 HOH 470 6.417 14.519 11.240 +ATOM 1453 H2 HOH 470 7.267 15.085 10.123 +ATOM 1454 O HOH 471 6.809 14.290 13.499 +ATOM 1455 H1 HOH 471 7.541 14.734 13.927 +ATOM 1456 H2 HOH 471 7.221 13.638 12.933 +ATOM 1457 O HOH 472 6.809 17.392 -14.419 +ATOM 1458 H1 HOH 472 7.008 17.656 -15.317 +ATOM 1459 H2 HOH 472 6.126 18.000 -14.136 +ATOM 1460 O HOH 473 6.809 17.392 -11.317 +ATOM 1461 H1 HOH 473 7.427 18.021 -11.689 +ATOM 1462 H2 HOH 473 6.227 17.921 -10.772 +ATOM 1463 O HOH 474 6.809 17.392 -8.215 +ATOM 1464 H1 HOH 474 6.586 16.839 -7.467 +ATOM 1465 H2 HOH 474 6.296 17.034 -8.939 +ATOM 1466 O HOH 475 6.809 17.392 -5.113 +ATOM 1467 H1 HOH 475 7.402 17.182 -4.392 +ATOM 1468 H2 HOH 475 6.750 18.347 -5.105 +ATOM 1469 O HOH 476 6.809 17.392 -2.011 +ATOM 1470 H1 HOH 476 5.873 17.571 -2.095 +ATOM 1471 H2 HOH 476 7.099 17.959 -1.297 +ATOM 1472 O HOH 477 6.809 17.392 1.091 +ATOM 1473 H1 HOH 477 7.158 18.198 0.710 +ATOM 1474 H2 HOH 477 5.981 17.249 0.634 +ATOM 1475 O HOH 478 6.809 17.392 4.193 +ATOM 1476 H1 HOH 478 6.208 16.833 3.702 +ATOM 1477 H2 HOH 478 7.680 17.098 3.930 +ATOM 1478 O HOH 479 6.809 17.392 7.295 +ATOM 1479 H1 HOH 479 6.140 17.160 7.938 +ATOM 1480 H2 HOH 479 6.786 18.348 7.260 +ATOM 1481 O HOH 480 6.809 17.392 10.397 +ATOM 1482 H1 HOH 480 7.145 17.365 11.293 +ATOM 1483 H2 HOH 480 7.424 17.955 9.927 +ATOM 1484 O HOH 481 6.809 20.494 -11.317 +ATOM 1485 H1 HOH 481 7.383 20.233 -10.598 +ATOM 1486 H2 HOH 481 7.401 20.644 -12.054 +ATOM 1487 O HOH 482 6.809 20.494 -8.215 +ATOM 1488 H1 HOH 482 6.612 20.629 -7.288 +ATOM 1489 H2 HOH 482 7.513 21.115 -8.404 +ATOM 1490 O HOH 483 6.809 20.494 -5.113 +ATOM 1491 H1 HOH 483 6.807 19.579 -4.835 +ATOM 1492 H2 HOH 483 7.736 20.722 -5.180 +ATOM 1493 O HOH 484 6.809 20.494 -2.011 +ATOM 1494 H1 HOH 484 7.305 20.011 -1.351 +ATOM 1495 H2 HOH 484 7.323 20.402 -2.813 +ATOM 1496 O HOH 485 6.809 20.494 1.091 +ATOM 1497 H1 HOH 485 6.182 20.486 1.814 +ATOM 1498 H2 HOH 485 7.128 21.396 1.061 +ATOM 1499 O HOH 486 6.809 20.494 4.193 +ATOM 1500 H1 HOH 486 7.241 20.550 5.045 +ATOM 1501 H2 HOH 486 7.018 21.323 3.763 +ATOM 1502 O HOH 487 6.809 20.494 7.295 +ATOM 1503 H1 HOH 487 7.492 20.384 6.634 +ATOM 1504 H2 HOH 487 6.757 21.440 7.432 +ATOM 1505 O HOH 488 6.809 23.596 -8.215 +ATOM 1506 H1 HOH 488 6.202 22.955 -7.846 +ATOM 1507 H2 HOH 488 7.677 23.267 -7.985 +ATOM 1508 O HOH 489 6.809 23.596 -5.113 +ATOM 1509 H1 HOH 489 6.580 23.945 -4.252 +ATOM 1510 H2 HOH 489 7.765 23.635 -5.141 +ATOM 1511 O HOH 490 6.809 23.596 -2.011 +ATOM 1512 H1 HOH 490 6.352 24.326 -1.593 +ATOM 1513 H2 HOH 490 6.981 22.982 -1.298 +ATOM 1514 O HOH 491 6.809 23.596 1.091 +ATOM 1515 H1 HOH 491 6.734 24.427 1.560 +ATOM 1516 H2 HOH 491 6.030 23.104 1.350 +ATOM 1517 O HOH 492 6.809 23.596 4.193 +ATOM 1518 H1 HOH 492 6.955 23.345 3.281 +ATOM 1519 H2 HOH 492 6.093 24.231 4.156 +ATOM 1520 O HOH 493 9.911 -13.628 -8.215 +ATOM 1521 H1 HOH 493 9.124 -13.342 -8.679 +ATOM 1522 H2 HOH 493 10.196 -14.411 -8.687 +ATOM 1523 O HOH 494 9.911 -13.628 -5.113 +ATOM 1524 H1 HOH 494 9.527 -13.203 -5.879 +ATOM 1525 H2 HOH 494 9.343 -13.372 -4.387 +ATOM 1526 O HOH 495 9.911 -13.628 -2.011 +ATOM 1527 H1 HOH 495 9.912 -14.552 -1.760 +ATOM 1528 H2 HOH 495 9.021 -13.330 -1.823 +ATOM 1529 O HOH 496 9.911 -13.628 1.091 +ATOM 1530 H1 HOH 496 9.141 -13.474 0.544 +ATOM 1531 H2 HOH 496 9.798 -14.521 1.417 +ATOM 1532 O HOH 497 9.911 -13.628 4.193 +ATOM 1533 H1 HOH 497 9.780 -14.576 4.165 +ATOM 1534 H2 HOH 497 10.705 -13.481 3.680 +ATOM 1535 O HOH 498 9.911 -10.526 -14.419 +ATOM 1536 H1 HOH 498 10.566 -10.620 -13.727 +ATOM 1537 H2 HOH 498 9.115 -10.906 -14.049 +ATOM 1538 O HOH 499 9.911 -10.526 -11.317 +ATOM 1539 H1 HOH 499 10.459 -11.105 -10.787 +ATOM 1540 H2 HOH 499 9.027 -10.650 -10.972 +ATOM 1541 O HOH 500 9.911 -10.526 -8.215 +ATOM 1542 H1 HOH 500 9.872 -9.634 -8.559 +ATOM 1543 H2 HOH 500 10.262 -11.047 -8.937 +ATOM 1544 O HOH 501 9.911 -10.526 -5.113 +ATOM 1545 H1 HOH 501 9.702 -9.693 -4.691 +ATOM 1546 H2 HOH 501 10.336 -10.280 -5.934 +ATOM 1547 O HOH 502 9.911 -10.526 -2.011 +ATOM 1548 H1 HOH 502 10.676 -10.164 -1.565 +ATOM 1549 H2 HOH 502 10.264 -11.220 -2.568 +ATOM 1550 O HOH 503 9.911 -10.526 1.091 +ATOM 1551 H1 HOH 503 9.126 -10.902 1.489 +ATOM 1552 H2 HOH 503 10.121 -11.119 0.369 +ATOM 1553 O HOH 504 9.911 -10.526 4.193 +ATOM 1554 H1 HOH 504 9.280 -10.878 3.565 +ATOM 1555 H2 HOH 504 10.560 -10.075 3.654 +ATOM 1556 O HOH 505 9.911 -10.526 7.295 +ATOM 1557 H1 HOH 505 9.920 -11.440 7.581 +ATOM 1558 H2 HOH 505 9.036 -10.213 7.523 +ATOM 1559 O HOH 506 9.911 -10.526 10.397 +ATOM 1560 H1 HOH 506 9.158 -10.440 10.981 +ATOM 1561 H2 HOH 506 9.886 -9.738 9.855 +ATOM 1562 O HOH 507 9.911 -7.424 -17.521 +ATOM 1563 H1 HOH 507 10.681 -7.395 -18.089 +ATOM 1564 H2 HOH 507 10.006 -8.240 -17.030 +ATOM 1565 O HOH 508 9.911 -7.424 -14.419 +ATOM 1566 H1 HOH 508 9.068 -7.873 -14.471 +ATOM 1567 H2 HOH 508 10.264 -7.674 -13.566 +ATOM 1568 O HOH 509 9.911 -7.424 -11.317 +ATOM 1569 H1 HOH 509 9.670 -7.006 -12.144 +ATOM 1570 H2 HOH 509 10.491 -8.142 -11.571 +ATOM 1571 O HOH 510 9.911 -7.424 -8.215 +ATOM 1572 H1 HOH 510 10.204 -8.291 -7.935 +ATOM 1573 H2 HOH 510 9.484 -7.576 -9.058 +ATOM 1574 O HOH 511 9.911 -7.424 -5.113 +ATOM 1575 H1 HOH 511 10.706 -7.165 -4.647 +ATOM 1576 H2 HOH 511 10.141 -7.352 -6.039 +ATOM 1577 O HOH 512 9.911 -7.424 -2.011 +ATOM 1578 H1 HOH 512 10.494 -7.280 -2.756 +ATOM 1579 H2 HOH 512 10.289 -6.900 -1.305 +ATOM 1580 O HOH 513 9.911 -7.424 1.091 +ATOM 1581 H1 HOH 513 10.187 -8.315 0.874 +ATOM 1582 H2 HOH 513 10.039 -6.930 0.282 +ATOM 1583 O HOH 514 9.911 -7.424 4.193 +ATOM 1584 H1 HOH 514 9.205 -7.842 3.700 +ATOM 1585 H2 HOH 514 10.616 -8.071 4.195 +ATOM 1586 O HOH 515 9.911 -7.424 7.295 +ATOM 1587 H1 HOH 515 10.592 -7.411 7.967 +ATOM 1588 H2 HOH 515 10.146 -8.160 6.730 +ATOM 1589 O HOH 516 9.911 -7.424 10.397 +ATOM 1590 H1 HOH 516 9.719 -8.136 9.787 +ATOM 1591 H2 HOH 516 10.539 -6.872 9.932 +ATOM 1592 O HOH 517 9.911 -7.424 13.499 +ATOM 1593 H1 HOH 517 9.516 -6.935 12.778 +ATOM 1594 H2 HOH 517 10.164 -8.260 13.108 +ATOM 1595 O HOH 518 9.911 -4.322 -17.521 +ATOM 1596 H1 HOH 518 9.307 -4.926 -17.089 +ATOM 1597 H2 HOH 518 10.733 -4.809 -17.584 +ATOM 1598 O HOH 519 9.911 -4.322 -14.419 +ATOM 1599 H1 HOH 519 10.368 -3.702 -13.852 +ATOM 1600 H2 HOH 519 9.362 -3.774 -14.980 +ATOM 1601 O HOH 520 9.911 -4.322 -11.317 +ATOM 1602 H1 HOH 520 10.389 -5.043 -11.726 +ATOM 1603 H2 HOH 520 10.508 -3.987 -10.648 +ATOM 1604 O HOH 521 9.911 -4.322 -8.215 +ATOM 1605 H1 HOH 521 9.511 -3.850 -8.945 +ATOM 1606 H2 HOH 521 10.691 -3.812 -7.998 +ATOM 1607 O HOH 522 9.911 -4.322 -5.113 +ATOM 1608 H1 HOH 522 9.048 -4.692 -4.925 +ATOM 1609 H2 HOH 522 10.457 -4.602 -4.378 +ATOM 1610 O HOH 523 9.911 -4.322 -2.011 +ATOM 1611 H1 HOH 523 9.218 -4.681 -2.564 +ATOM 1612 H2 HOH 523 10.370 -3.700 -2.575 +ATOM 1613 O HOH 524 9.911 -4.322 1.091 +ATOM 1614 H1 HOH 524 8.956 -4.308 1.157 +ATOM 1615 H2 HOH 524 10.187 -4.965 1.744 +ATOM 1616 O HOH 525 9.911 -4.322 4.193 +ATOM 1617 H1 HOH 525 8.976 -4.146 4.301 +ATOM 1618 H2 HOH 525 10.040 -5.184 4.590 +ATOM 1619 O HOH 526 9.911 -4.322 7.295 +ATOM 1620 H1 HOH 526 9.340 -4.435 6.535 +ATOM 1621 H2 HOH 526 9.363 -4.557 8.044 +ATOM 1622 O HOH 527 9.911 -4.322 10.397 +ATOM 1623 H1 HOH 527 9.842 -3.379 10.543 +ATOM 1624 H2 HOH 527 9.116 -4.549 9.915 +ATOM 1625 O HOH 528 9.911 -4.322 13.499 +ATOM 1626 H1 HOH 528 10.692 -4.699 13.904 +ATOM 1627 H2 HOH 528 9.359 -4.064 14.237 +ATOM 1628 O HOH 529 9.911 -1.220 -20.623 +ATOM 1629 H1 HOH 529 10.440 -1.399 -21.400 +ATOM 1630 H2 HOH 529 9.677 -0.295 -20.700 +ATOM 1631 O HOH 530 9.911 -1.220 -17.521 +ATOM 1632 H1 HOH 530 10.564 -1.919 -17.544 +ATOM 1633 H2 HOH 530 9.951 -0.827 -18.393 +ATOM 1634 O HOH 531 9.911 -1.220 -14.419 +ATOM 1635 H1 HOH 531 10.803 -1.319 -14.086 +ATOM 1636 H2 HOH 531 9.382 -1.044 -13.641 +ATOM 1637 O HOH 532 9.911 -1.220 -11.317 +ATOM 1638 H1 HOH 532 10.524 -0.500 -11.171 +ATOM 1639 H2 HOH 532 10.453 -1.931 -11.657 +ATOM 1640 O HOH 533 9.911 -1.220 -8.215 +ATOM 1641 H1 HOH 533 9.679 -2.100 -7.918 +ATOM 1642 H2 HOH 533 10.175 -1.337 -9.128 +ATOM 1643 O HOH 534 9.911 -1.220 -5.113 +ATOM 1644 H1 HOH 534 9.234 -0.548 -5.031 +ATOM 1645 H2 HOH 534 9.451 -1.982 -5.464 +ATOM 1646 O HOH 535 9.911 -1.220 -2.011 +ATOM 1647 H1 HOH 535 9.374 -1.999 -2.157 +ATOM 1648 H2 HOH 535 10.682 -1.354 -2.561 +ATOM 1649 O HOH 536 9.911 -1.220 1.091 +ATOM 1650 H1 HOH 536 10.349 -1.915 1.582 +ATOM 1651 H2 HOH 536 10.295 -0.410 1.427 +ATOM 1652 O HOH 537 9.911 -1.220 4.193 +ATOM 1653 H1 HOH 537 10.686 -0.793 4.558 +ATOM 1654 H2 HOH 537 9.338 -0.498 3.937 +ATOM 1655 O HOH 538 9.911 -1.220 7.295 +ATOM 1656 H1 HOH 538 9.183 -0.871 6.781 +ATOM 1657 H2 HOH 538 10.130 -0.518 7.908 +ATOM 1658 O HOH 539 9.911 -1.220 10.397 +ATOM 1659 H1 HOH 539 10.100 -2.158 10.413 +ATOM 1660 H2 HOH 539 9.115 -1.127 10.920 +ATOM 1661 O HOH 540 9.911 -1.220 13.499 +ATOM 1662 H1 HOH 540 9.497 -1.173 14.361 +ATOM 1663 H2 HOH 540 9.370 -1.837 13.007 +ATOM 1664 O HOH 541 9.911 -1.220 16.601 +ATOM 1665 H1 HOH 541 9.204 -1.794 16.896 +ATOM 1666 H2 HOH 541 9.484 -0.379 16.437 +ATOM 1667 O HOH 542 9.911 1.882 -20.623 +ATOM 1668 H1 HOH 542 10.450 2.077 -19.857 +ATOM 1669 H2 HOH 542 10.461 1.317 -21.166 +ATOM 1670 O HOH 543 9.911 1.882 -17.521 +ATOM 1671 H1 HOH 543 9.288 2.321 -16.943 +ATOM 1672 H2 HOH 543 9.804 0.952 -17.324 +ATOM 1673 O HOH 544 9.911 1.882 -14.419 +ATOM 1674 H1 HOH 544 10.775 1.510 -14.594 +ATOM 1675 H2 HOH 544 10.060 2.513 -13.716 +ATOM 1676 O HOH 545 9.911 1.882 -11.317 +ATOM 1677 H1 HOH 545 10.382 1.218 -11.821 +ATOM 1678 H2 HOH 545 10.105 2.705 -11.764 +ATOM 1679 O HOH 546 9.911 1.882 -8.215 +ATOM 1680 H1 HOH 546 9.261 2.319 -7.666 +ATOM 1681 H2 HOH 546 10.748 2.254 -7.938 +ATOM 1682 O HOH 547 9.911 1.882 -5.113 +ATOM 1683 H1 HOH 547 9.377 1.317 -4.555 +ATOM 1684 H2 HOH 547 10.224 2.571 -4.527 +ATOM 1685 O HOH 548 9.911 1.882 -2.011 +ATOM 1686 H1 HOH 548 9.845 2.644 -2.586 +ATOM 1687 H2 HOH 548 10.061 1.146 -2.604 +ATOM 1688 O HOH 549 9.911 1.882 1.091 +ATOM 1689 H1 HOH 549 9.464 2.672 1.393 +ATOM 1690 H2 HOH 549 9.609 1.765 0.190 +ATOM 1691 O HOH 550 9.911 1.882 4.193 +ATOM 1692 H1 HOH 550 10.552 1.355 4.670 +ATOM 1693 H2 HOH 550 9.183 1.986 4.806 +ATOM 1694 O HOH 551 9.911 1.882 7.295 +ATOM 1695 H1 HOH 551 9.462 1.814 6.453 +ATOM 1696 H2 HOH 551 10.652 1.282 7.220 +ATOM 1697 O HOH 552 9.911 1.882 10.397 +ATOM 1698 H1 HOH 552 9.024 1.559 10.241 +ATOM 1699 H2 HOH 552 10.143 2.344 9.592 +ATOM 1700 O HOH 553 9.911 1.882 13.499 +ATOM 1701 H1 HOH 553 9.682 2.250 14.352 +ATOM 1702 H2 HOH 553 9.256 1.201 13.349 +ATOM 1703 O HOH 554 9.911 1.882 16.601 +ATOM 1704 H1 HOH 554 9.450 1.268 16.030 +ATOM 1705 H2 HOH 554 10.823 1.838 16.315 +ATOM 1706 O HOH 555 9.911 4.984 -20.623 +ATOM 1707 H1 HOH 555 9.270 4.850 -21.321 +ATOM 1708 H2 HOH 555 9.422 4.827 -19.816 +ATOM 1709 O HOH 556 9.911 4.984 -17.521 +ATOM 1710 H1 HOH 556 10.344 5.257 -16.713 +ATOM 1711 H2 HOH 556 9.206 4.405 -17.232 +ATOM 1712 O HOH 557 9.911 4.984 -14.419 +ATOM 1713 H1 HOH 557 9.233 5.603 -14.150 +ATOM 1714 H2 HOH 557 10.022 4.406 -13.665 +ATOM 1715 O HOH 558 9.911 4.984 -11.317 +ATOM 1716 H1 HOH 558 10.552 5.657 -11.090 +ATOM 1717 H2 HOH 558 10.097 4.263 -10.716 +ATOM 1718 O HOH 559 9.911 4.984 -8.215 +ATOM 1719 H1 HOH 559 9.189 5.110 -7.600 +ATOM 1720 H2 HOH 559 10.577 4.518 -7.710 +ATOM 1721 O HOH 560 9.911 4.984 -5.113 +ATOM 1722 H1 HOH 560 10.464 5.488 -4.516 +ATOM 1723 H2 HOH 560 10.515 4.653 -5.778 +ATOM 1724 O HOH 561 9.911 4.984 1.091 +ATOM 1725 H1 HOH 561 10.087 4.895 0.155 +ATOM 1726 H2 HOH 561 10.572 5.602 1.402 +ATOM 1727 O HOH 562 9.911 4.984 4.193 +ATOM 1728 H1 HOH 562 9.354 4.485 4.791 +ATOM 1729 H2 HOH 562 10.491 4.330 3.803 +ATOM 1730 O HOH 563 9.911 4.984 7.295 +ATOM 1731 H1 HOH 563 10.604 5.520 7.680 +ATOM 1732 H2 HOH 563 10.249 4.735 6.435 +ATOM 1733 O HOH 564 9.911 4.984 10.397 +ATOM 1734 H1 HOH 564 9.302 4.620 9.755 +ATOM 1735 H2 HOH 564 10.636 5.325 9.874 +ATOM 1736 O HOH 565 9.911 4.984 13.499 +ATOM 1737 H1 HOH 565 9.443 4.694 14.282 +ATOM 1738 H2 HOH 565 10.823 5.059 13.779 +ATOM 1739 O HOH 566 9.911 4.984 16.601 +ATOM 1740 H1 HOH 566 9.595 4.341 17.236 +ATOM 1741 H2 HOH 566 10.014 4.489 15.789 +ATOM 1742 O HOH 567 9.911 8.086 -20.623 +ATOM 1743 H1 HOH 567 9.340 8.753 -20.243 +ATOM 1744 H2 HOH 567 10.722 8.552 -20.826 +ATOM 1745 O HOH 568 9.911 8.086 -17.521 +ATOM 1746 H1 HOH 568 10.334 8.724 -18.096 +ATOM 1747 H2 HOH 568 8.976 8.275 -17.600 +ATOM 1748 O HOH 569 9.911 8.086 -14.419 +ATOM 1749 H1 HOH 569 10.554 7.910 -15.106 +ATOM 1750 H2 HOH 569 10.212 7.571 -13.671 +ATOM 1751 O HOH 570 9.911 8.086 -11.317 +ATOM 1752 H1 HOH 570 10.438 8.576 -11.948 +ATOM 1753 H2 HOH 570 10.550 7.600 -10.796 +ATOM 1754 O HOH 571 9.911 8.086 -8.215 +ATOM 1755 H1 HOH 571 10.505 7.592 -8.780 +ATOM 1756 H2 HOH 571 9.215 8.384 -8.801 +ATOM 1757 O HOH 572 9.911 8.086 -5.113 +ATOM 1758 H1 HOH 572 10.509 8.298 -5.829 +ATOM 1759 H2 HOH 572 9.187 8.704 -5.214 +ATOM 1760 O HOH 573 9.911 8.086 1.091 +ATOM 1761 H1 HOH 573 9.279 8.561 1.631 +ATOM 1762 H2 HOH 573 9.729 7.163 1.265 +ATOM 1763 O HOH 574 9.911 8.086 4.193 +ATOM 1764 H1 HOH 574 9.329 7.330 4.269 +ATOM 1765 H2 HOH 574 9.548 8.597 3.470 +ATOM 1766 O HOH 575 9.911 8.086 7.295 +ATOM 1767 H1 HOH 575 10.190 8.921 7.670 +ATOM 1768 H2 HOH 575 10.635 7.488 7.478 +ATOM 1769 O HOH 576 9.911 8.086 10.397 +ATOM 1770 H1 HOH 576 9.068 8.218 9.964 +ATOM 1771 H2 HOH 576 10.034 7.137 10.400 +ATOM 1772 O HOH 577 9.911 8.086 13.499 +ATOM 1773 H1 HOH 577 9.300 7.710 14.132 +ATOM 1774 H2 HOH 577 9.876 9.028 13.664 +ATOM 1775 O HOH 578 9.911 8.086 16.601 +ATOM 1776 H1 HOH 578 10.444 7.335 16.862 +ATOM 1777 H2 HOH 578 9.042 7.719 16.439 +ATOM 1778 O HOH 579 9.911 11.188 -20.623 +ATOM 1779 H1 HOH 579 10.733 11.650 -20.457 +ATOM 1780 H2 HOH 579 9.439 11.751 -21.237 +ATOM 1781 O HOH 580 9.911 11.188 -17.521 +ATOM 1782 H1 HOH 580 9.251 11.694 -17.996 +ATOM 1783 H2 HOH 580 9.455 10.869 -16.743 +ATOM 1784 O HOH 581 9.911 11.188 -14.419 +ATOM 1785 H1 HOH 581 10.634 11.223 -13.793 +ATOM 1786 H2 HOH 581 9.291 10.569 -14.035 +ATOM 1787 O HOH 582 9.911 11.188 -11.317 +ATOM 1788 H1 HOH 582 10.415 10.611 -10.744 +ATOM 1789 H2 HOH 582 10.409 11.209 -12.134 +ATOM 1790 O HOH 583 9.911 11.188 -8.215 +ATOM 1791 H1 HOH 583 9.421 11.164 -7.394 +ATOM 1792 H2 HOH 583 9.252 11.383 -8.882 +ATOM 1793 O HOH 584 9.911 11.188 -5.113 +ATOM 1794 H1 HOH 584 9.899 11.932 -5.715 +ATOM 1795 H2 HOH 584 10.668 11.348 -4.549 +ATOM 1796 O HOH 585 9.911 11.188 -2.011 +ATOM 1797 H1 HOH 585 9.686 11.798 -2.713 +ATOM 1798 H2 HOH 585 9.082 11.025 -1.561 +ATOM 1799 O HOH 586 9.911 11.188 1.091 +ATOM 1800 H1 HOH 586 9.948 10.836 1.980 +ATOM 1801 H2 HOH 586 9.196 11.824 1.114 +ATOM 1802 O HOH 587 9.911 11.188 4.193 +ATOM 1803 H1 HOH 587 10.160 12.076 4.450 +ATOM 1804 H2 HOH 587 10.725 10.790 3.887 +ATOM 1805 O HOH 588 9.911 11.188 7.295 +ATOM 1806 H1 HOH 588 10.545 10.815 6.683 +ATOM 1807 H2 HOH 588 9.114 11.298 6.777 +ATOM 1808 O HOH 589 9.911 11.188 10.397 +ATOM 1809 H1 HOH 589 10.322 11.723 11.077 +ATOM 1810 H2 HOH 589 9.073 10.923 10.775 +ATOM 1811 O HOH 590 9.911 11.188 13.499 +ATOM 1812 H1 HOH 590 9.252 11.856 13.313 +ATOM 1813 H2 HOH 590 9.668 10.844 14.359 +ATOM 1814 O HOH 591 9.911 11.188 16.601 +ATOM 1815 H1 HOH 591 9.489 10.330 16.565 +ATOM 1816 H2 HOH 591 10.775 11.015 16.975 +ATOM 1817 O HOH 592 9.911 14.290 -17.521 +ATOM 1818 H1 HOH 592 9.736 14.396 -16.586 +ATOM 1819 H2 HOH 592 10.830 14.028 -17.565 +ATOM 1820 O HOH 593 9.911 14.290 -14.419 +ATOM 1821 H1 HOH 593 9.957 13.525 -14.992 +ATOM 1822 H2 HOH 593 10.745 14.289 -13.950 +ATOM 1823 O HOH 594 9.911 14.290 -11.317 +ATOM 1824 H1 HOH 594 9.275 14.889 -11.708 +ATOM 1825 H2 HOH 594 9.441 13.460 -11.236 +ATOM 1826 O HOH 595 9.911 14.290 -8.215 +ATOM 1827 H1 HOH 595 10.073 14.991 -8.846 +ATOM 1828 H2 HOH 595 9.786 14.742 -7.381 +ATOM 1829 O HOH 596 9.911 14.290 -5.113 +ATOM 1830 H1 HOH 596 9.082 14.098 -5.550 +ATOM 1831 H2 HOH 596 9.938 15.245 -5.060 +ATOM 1832 O HOH 597 9.911 14.290 -2.011 +ATOM 1833 H1 HOH 597 10.824 14.502 -1.817 +ATOM 1834 H2 HOH 597 9.591 13.861 -1.218 +ATOM 1835 O HOH 598 9.911 14.290 1.091 +ATOM 1836 H1 HOH 598 9.782 14.164 0.151 +ATOM 1837 H2 HOH 598 10.303 13.471 1.392 +ATOM 1838 O HOH 599 9.911 14.290 4.193 +ATOM 1839 H1 HOH 599 10.113 14.992 4.812 +ATOM 1840 H2 HOH 599 9.415 13.653 4.707 +ATOM 1841 O HOH 600 9.911 14.290 7.295 +ATOM 1842 H1 HOH 600 10.494 14.748 7.901 +ATOM 1843 H2 HOH 600 9.662 13.491 7.760 +ATOM 1844 O HOH 601 9.911 14.290 10.397 +ATOM 1845 H1 HOH 601 9.533 13.698 9.747 +ATOM 1846 H2 HOH 601 10.796 13.955 10.541 +ATOM 1847 O HOH 602 9.911 14.290 13.499 +ATOM 1848 H1 HOH 602 9.642 14.103 12.600 +ATOM 1849 H2 HOH 602 10.400 13.514 13.770 +ATOM 1850 O HOH 603 9.911 17.392 -17.521 +ATOM 1851 H1 HOH 603 10.675 17.950 -17.377 +ATOM 1852 H2 HOH 603 9.173 17.908 -17.196 +ATOM 1853 O HOH 604 9.911 17.392 -14.419 +ATOM 1854 H1 HOH 604 10.083 16.624 -14.963 +ATOM 1855 H2 HOH 604 9.363 17.064 -13.706 +ATOM 1856 O HOH 605 9.911 17.392 -11.317 +ATOM 1857 H1 HOH 605 9.240 17.585 -11.972 +ATOM 1858 H2 HOH 605 10.639 17.029 -11.820 +ATOM 1859 O HOH 606 9.911 17.392 -8.215 +ATOM 1860 H1 HOH 606 9.177 17.714 -8.738 +ATOM 1861 H2 HOH 606 9.605 16.558 -7.860 +ATOM 1862 O HOH 607 9.911 17.392 -5.113 +ATOM 1863 H1 HOH 607 9.342 16.890 -4.530 +ATOM 1864 H2 HOH 607 9.521 17.285 -5.980 +ATOM 1865 O HOH 608 9.911 17.392 -2.011 +ATOM 1866 H1 HOH 608 10.320 16.816 -2.656 +ATOM 1867 H2 HOH 608 10.292 18.253 -2.182 +ATOM 1868 O HOH 609 9.911 17.392 1.091 +ATOM 1869 H1 HOH 609 9.144 17.352 0.520 +ATOM 1870 H2 HOH 609 9.586 17.780 1.903 +ATOM 1871 O HOH 610 9.911 17.392 4.193 +ATOM 1872 H1 HOH 610 10.304 16.899 4.913 +ATOM 1873 H2 HOH 610 10.333 17.046 3.407 +ATOM 1874 O HOH 611 9.911 17.392 7.295 +ATOM 1875 H1 HOH 611 9.266 16.829 7.722 +ATOM 1876 H2 HOH 611 9.783 17.238 6.360 +ATOM 1877 O HOH 612 9.911 17.392 10.397 +ATOM 1878 H1 HOH 612 9.671 16.685 10.995 +ATOM 1879 H2 HOH 612 9.125 17.539 9.872 +ATOM 1880 O HOH 613 9.911 17.392 13.499 +ATOM 1881 H1 HOH 613 10.531 17.493 12.778 +ATOM 1882 H2 HOH 613 9.051 17.393 13.079 +ATOM 1883 O HOH 614 9.911 20.494 -14.419 +ATOM 1884 H1 HOH 614 10.115 20.134 -15.282 +ATOM 1885 H2 HOH 614 9.115 20.037 -14.150 +ATOM 1886 O HOH 615 9.911 20.494 -11.317 +ATOM 1887 H1 HOH 615 10.029 21.403 -11.595 +ATOM 1888 H2 HOH 615 10.687 20.302 -10.791 +ATOM 1889 O HOH 616 9.911 20.494 -8.215 +ATOM 1890 H1 HOH 616 10.270 20.993 -7.481 +ATOM 1891 H2 HOH 616 10.675 20.092 -8.629 +ATOM 1892 O HOH 617 9.911 20.494 -5.113 +ATOM 1893 H1 HOH 617 10.471 20.733 -5.851 +ATOM 1894 H2 HOH 617 9.352 19.796 -5.452 +ATOM 1895 O HOH 618 9.911 20.494 -2.011 +ATOM 1896 H1 HOH 618 10.723 20.977 -2.167 +ATOM 1897 H2 HOH 618 9.690 20.685 -1.100 +ATOM 1898 O HOH 619 9.911 20.494 1.091 +ATOM 1899 H1 HOH 619 10.526 20.520 1.824 +ATOM 1900 H2 HOH 619 9.221 19.897 1.378 +ATOM 1901 O HOH 620 9.911 20.494 4.193 +ATOM 1902 H1 HOH 620 9.574 19.605 4.301 +ATOM 1903 H2 HOH 620 9.332 20.893 3.543 +ATOM 1904 O HOH 621 9.911 20.494 7.295 +ATOM 1905 H1 HOH 621 10.163 19.855 6.629 +ATOM 1906 H2 HOH 621 9.074 20.174 7.631 +ATOM 1907 O HOH 622 9.911 20.494 10.397 +ATOM 1908 H1 HOH 622 10.468 20.364 11.164 +ATOM 1909 H2 HOH 622 10.402 20.102 9.675 +ATOM 1910 O HOH 623 9.911 23.596 -8.215 +ATOM 1911 H1 HOH 623 9.313 23.137 -8.805 +ATOM 1912 H2 HOH 623 9.932 23.055 -7.426 +ATOM 1913 O HOH 624 9.911 23.596 -5.113 +ATOM 1914 H1 HOH 624 9.876 23.966 -4.231 +ATOM 1915 H2 HOH 624 8.994 23.519 -5.377 +ATOM 1916 O HOH 625 9.911 23.596 -2.011 +ATOM 1917 H1 HOH 625 10.078 24.074 -2.823 +ATOM 1918 H2 HOH 625 10.777 23.319 -1.714 +ATOM 1919 O HOH 626 9.911 23.596 1.091 +ATOM 1920 H1 HOH 626 9.410 24.134 0.478 +ATOM 1921 H2 HOH 626 10.480 24.217 1.546 +ATOM 1922 O HOH 627 9.911 23.596 4.193 +ATOM 1923 H1 HOH 627 9.290 23.058 4.683 +ATOM 1924 H2 HOH 627 9.538 24.477 4.219 +ATOM 1925 O HOH 628 13.013 -13.628 -8.215 +ATOM 1926 H1 HOH 628 13.667 -13.717 -8.908 +ATOM 1927 H2 HOH 628 12.452 -12.909 -8.505 +ATOM 1928 O HOH 629 13.013 -13.628 -5.113 +ATOM 1929 H1 HOH 629 13.507 -14.079 -5.798 +ATOM 1930 H2 HOH 629 13.683 -13.268 -4.533 +ATOM 1931 O HOH 630 13.013 -13.628 -2.011 +ATOM 1932 H1 HOH 630 12.956 -13.665 -2.966 +ATOM 1933 H2 HOH 630 13.952 -13.637 -1.826 +ATOM 1934 O HOH 631 13.013 -13.628 1.091 +ATOM 1935 H1 HOH 631 13.871 -13.337 0.782 +ATOM 1936 H2 HOH 631 12.482 -12.832 1.111 +ATOM 1937 O HOH 632 13.013 -13.628 4.193 +ATOM 1938 H1 HOH 632 13.475 -13.388 4.996 +ATOM 1939 H2 HOH 632 12.604 -12.815 3.899 +ATOM 1940 O HOH 633 13.013 -10.526 -11.317 +ATOM 1941 H1 HOH 633 12.071 -10.636 -11.189 +ATOM 1942 H2 HOH 633 13.383 -11.389 -11.131 +ATOM 1943 O HOH 634 13.013 -10.526 -8.215 +ATOM 1944 H1 HOH 634 12.652 -9.888 -7.601 +ATOM 1945 H2 HOH 634 13.847 -10.148 -8.492 +ATOM 1946 O HOH 635 13.013 -10.526 -5.113 +ATOM 1947 H1 HOH 635 12.335 -11.009 -4.641 +ATOM 1948 H2 HOH 635 12.784 -10.632 -6.036 +ATOM 1949 O HOH 636 13.013 -10.526 -2.011 +ATOM 1950 H1 HOH 636 13.702 -10.631 -2.667 +ATOM 1951 H2 HOH 636 13.030 -11.343 -1.512 +ATOM 1952 O HOH 637 13.013 -10.526 1.091 +ATOM 1953 H1 HOH 637 13.597 -11.056 0.548 +ATOM 1954 H2 HOH 637 13.552 -9.788 1.373 +ATOM 1955 O HOH 638 13.013 -10.526 4.193 +ATOM 1956 H1 HOH 638 12.756 -11.020 4.972 +ATOM 1957 H2 HOH 638 12.494 -10.907 3.485 +ATOM 1958 O HOH 639 13.013 -10.526 7.295 +ATOM 1959 H1 HOH 639 12.284 -10.945 6.839 +ATOM 1960 H2 HOH 639 13.771 -10.685 6.733 +ATOM 1961 O HOH 640 13.013 -7.424 -14.419 +ATOM 1962 H1 HOH 640 13.493 -7.227 -13.615 +ATOM 1963 H2 HOH 640 13.662 -7.326 -15.116 +ATOM 1964 O HOH 641 13.013 -7.424 -11.317 +ATOM 1965 H1 HOH 641 13.800 -7.519 -11.854 +ATOM 1966 H2 HOH 641 12.331 -7.881 -11.809 +ATOM 1967 O HOH 642 13.013 -7.424 -8.215 +ATOM 1968 H1 HOH 642 12.865 -8.142 -8.831 +ATOM 1969 H2 HOH 642 13.962 -7.299 -8.217 +ATOM 1970 O HOH 643 13.013 -7.424 -5.113 +ATOM 1971 H1 HOH 643 12.816 -7.570 -6.038 +ATOM 1972 H2 HOH 643 12.217 -7.689 -4.653 +ATOM 1973 O HOH 644 13.013 -7.424 -2.011 +ATOM 1974 H1 HOH 644 13.535 -7.286 -2.801 +ATOM 1975 H2 HOH 644 13.573 -7.120 -1.297 +ATOM 1976 O HOH 645 13.013 -7.424 1.091 +ATOM 1977 H1 HOH 645 13.557 -7.175 0.344 +ATOM 1978 H2 HOH 645 12.588 -6.610 1.360 +ATOM 1979 O HOH 646 13.013 -7.424 4.193 +ATOM 1980 H1 HOH 646 13.865 -7.591 4.596 +ATOM 1981 H2 HOH 646 12.534 -8.247 4.296 +ATOM 1982 O HOH 647 13.013 -7.424 7.295 +ATOM 1983 H1 HOH 647 13.772 -7.008 6.887 +ATOM 1984 H2 HOH 647 12.402 -7.571 6.573 +ATOM 1985 O HOH 648 13.013 -7.424 10.397 +ATOM 1986 H1 HOH 648 13.580 -6.799 10.848 +ATOM 1987 H2 HOH 648 12.197 -7.413 10.897 +ATOM 1988 O HOH 649 13.013 -4.322 -17.521 +ATOM 1989 H1 HOH 649 13.371 -5.060 -18.016 +ATOM 1990 H2 HOH 649 13.314 -3.547 -17.996 +ATOM 1991 O HOH 650 13.013 -4.322 -14.419 +ATOM 1992 H1 HOH 650 13.409 -4.484 -13.563 +ATOM 1993 H2 HOH 650 12.621 -3.452 -14.342 +ATOM 1994 O HOH 651 13.013 -4.322 -11.317 +ATOM 1995 H1 HOH 651 12.642 -5.128 -10.958 +ATOM 1996 H2 HOH 651 12.504 -3.621 -10.910 +ATOM 1997 O HOH 652 13.013 -4.322 -8.215 +ATOM 1998 H1 HOH 652 13.369 -3.524 -7.825 +ATOM 1999 H2 HOH 652 12.785 -4.874 -7.467 +ATOM 2000 O HOH 653 13.013 -4.322 -5.113 +ATOM 2001 H1 HOH 653 12.909 -4.050 -4.202 +ATOM 2002 H2 HOH 653 13.697 -3.749 -5.458 +ATOM 2003 O HOH 654 13.013 -4.322 -2.011 +ATOM 2004 H1 HOH 654 13.303 -5.232 -2.080 +ATOM 2005 H2 HOH 654 12.307 -4.344 -1.365 +ATOM 2006 O HOH 655 13.013 -4.322 1.091 +ATOM 2007 H1 HOH 655 13.618 -3.830 0.537 +ATOM 2008 H2 HOH 655 13.374 -5.208 1.112 +ATOM 2009 O HOH 656 13.013 -4.322 4.193 +ATOM 2010 H1 HOH 656 12.748 -3.891 5.005 +ATOM 2011 H2 HOH 656 12.995 -5.256 4.401 +ATOM 2012 O HOH 657 13.013 -4.322 7.295 +ATOM 2013 H1 HOH 657 12.259 -3.839 7.632 +ATOM 2014 H2 HOH 657 12.712 -5.229 7.242 +ATOM 2015 O HOH 658 13.013 -4.322 10.397 +ATOM 2016 H1 HOH 658 13.059 -3.624 11.050 +ATOM 2017 H2 HOH 658 13.914 -4.633 10.314 +ATOM 2018 O HOH 659 13.013 -4.322 13.499 +ATOM 2019 H1 HOH 659 13.578 -4.299 12.727 +ATOM 2020 H2 HOH 659 12.479 -3.531 13.430 +ATOM 2021 O HOH 660 13.013 -1.220 -20.623 +ATOM 2022 H1 HOH 660 13.085 -0.990 -19.697 +ATOM 2023 H2 HOH 660 12.271 -0.707 -20.941 +ATOM 2024 O HOH 661 13.013 -1.220 -17.521 +ATOM 2025 H1 HOH 661 12.299 -0.627 -17.287 +ATOM 2026 H2 HOH 661 12.860 -1.427 -18.443 +ATOM 2027 O HOH 662 13.013 -1.220 -14.419 +ATOM 2028 H1 HOH 662 13.888 -0.919 -14.174 +ATOM 2029 H2 HOH 662 12.442 -0.889 -13.726 +ATOM 2030 O HOH 663 13.013 -1.220 -11.317 +ATOM 2031 H1 HOH 663 13.740 -0.649 -11.564 +ATOM 2032 H2 HOH 663 12.600 -0.776 -10.577 +ATOM 2033 O HOH 664 13.013 -1.220 -8.215 +ATOM 2034 H1 HOH 664 12.324 -1.612 -7.679 +ATOM 2035 H2 HOH 664 12.821 -1.513 -9.106 +ATOM 2036 O HOH 665 13.013 -1.220 -5.113 +ATOM 2037 H1 HOH 665 12.857 -1.923 -4.483 +ATOM 2038 H2 HOH 665 12.451 -1.436 -5.857 +ATOM 2039 O HOH 666 13.013 -1.220 -2.011 +ATOM 2040 H1 HOH 666 12.798 -0.289 -1.953 +ATOM 2041 H2 HOH 666 13.698 -1.267 -2.678 +ATOM 2042 O HOH 667 13.013 -1.220 1.091 +ATOM 2043 H1 HOH 667 12.702 -2.042 0.711 +ATOM 2044 H2 HOH 667 12.260 -0.632 1.038 +ATOM 2045 O HOH 668 13.013 -1.220 4.193 +ATOM 2046 H1 HOH 668 13.532 -0.447 4.412 +ATOM 2047 H2 HOH 668 12.363 -0.903 3.567 +ATOM 2048 O HOH 669 13.013 -1.220 7.295 +ATOM 2049 H1 HOH 669 13.673 -1.780 6.887 +ATOM 2050 H2 HOH 669 13.456 -0.841 8.054 +ATOM 2051 O HOH 670 13.013 -1.220 10.397 +ATOM 2052 H1 HOH 670 12.504 -0.472 10.709 +ATOM 2053 H2 HOH 670 12.887 -1.892 11.067 +ATOM 2054 O HOH 671 13.013 -1.220 13.499 +ATOM 2055 H1 HOH 671 13.662 -1.863 13.786 +ATOM 2056 H2 HOH 671 12.588 -1.628 12.745 +ATOM 2057 O HOH 672 13.013 -1.220 16.601 +ATOM 2058 H1 HOH 672 13.659 -0.532 16.760 +ATOM 2059 H2 HOH 672 13.034 -1.756 17.394 +ATOM 2060 O HOH 673 13.013 1.882 -20.623 +ATOM 2061 H1 HOH 673 13.537 2.117 -21.389 +ATOM 2062 H2 HOH 673 13.412 1.075 -20.298 +ATOM 2063 O HOH 674 13.013 1.882 -17.521 +ATOM 2064 H1 HOH 674 12.461 1.842 -16.740 +ATOM 2065 H2 HOH 674 12.404 1.768 -18.251 +ATOM 2066 O HOH 675 13.013 1.882 -14.419 +ATOM 2067 H1 HOH 675 13.614 1.901 -15.164 +ATOM 2068 H2 HOH 675 13.130 1.012 -14.038 +ATOM 2069 O HOH 676 13.013 1.882 -11.317 +ATOM 2070 H1 HOH 676 12.178 1.477 -11.549 +ATOM 2071 H2 HOH 676 13.611 1.614 -12.015 +ATOM 2072 O HOH 677 13.013 1.882 -8.215 +ATOM 2073 H1 HOH 677 13.462 1.360 -7.550 +ATOM 2074 H2 HOH 677 13.663 2.528 -8.491 +ATOM 2075 O HOH 678 13.013 1.882 -5.113 +ATOM 2076 H1 HOH 678 12.395 2.050 -4.402 +ATOM 2077 H2 HOH 678 13.746 1.432 -4.693 +ATOM 2078 O HOH 679 13.013 1.882 4.193 +ATOM 2079 H1 HOH 679 13.700 1.432 3.702 +ATOM 2080 H2 HOH 679 13.412 2.710 4.459 +ATOM 2081 O HOH 680 13.013 1.882 7.295 +ATOM 2082 H1 HOH 680 13.765 1.387 6.970 +ATOM 2083 H2 HOH 680 13.174 1.972 8.234 +ATOM 2084 O HOH 681 13.013 1.882 10.397 +ATOM 2085 H1 HOH 681 12.692 2.462 9.707 +ATOM 2086 H2 HOH 681 12.546 2.164 11.184 +ATOM 2087 O HOH 682 13.013 1.882 13.499 +ATOM 2088 H1 HOH 682 12.866 1.203 14.158 +ATOM 2089 H2 HOH 682 13.580 2.519 13.933 +ATOM 2090 O HOH 683 13.013 1.882 16.601 +ATOM 2091 H1 HOH 683 13.530 2.679 16.486 +ATOM 2092 H2 HOH 683 12.781 1.879 17.530 +ATOM 2093 O HOH 684 13.013 4.984 -20.623 +ATOM 2094 H1 HOH 684 12.813 5.911 -20.497 +ATOM 2095 H2 HOH 684 13.697 4.975 -21.292 +ATOM 2096 O HOH 685 13.013 4.984 -17.521 +ATOM 2097 H1 HOH 685 12.175 5.191 -17.934 +ATOM 2098 H2 HOH 685 13.657 5.480 -18.026 +ATOM 2099 O HOH 686 13.013 4.984 -14.419 +ATOM 2100 H1 HOH 686 13.894 4.618 -14.343 +ATOM 2101 H2 HOH 686 13.086 5.642 -15.110 +ATOM 2102 O HOH 687 13.013 4.984 -11.317 +ATOM 2103 H1 HOH 687 13.575 4.567 -11.970 +ATOM 2104 H2 HOH 687 13.396 5.852 -11.190 +ATOM 2105 O HOH 688 13.013 4.984 -8.215 +ATOM 2106 H1 HOH 688 13.102 4.922 -7.264 +ATOM 2107 H2 HOH 688 12.115 5.286 -8.353 +ATOM 2108 O HOH 689 13.013 4.984 -5.113 +ATOM 2109 H1 HOH 689 13.728 5.530 -5.441 +ATOM 2110 H2 HOH 689 12.613 5.505 -4.417 +ATOM 2111 O HOH 690 13.013 4.984 4.193 +ATOM 2112 H1 HOH 690 13.743 4.427 3.923 +ATOM 2113 H2 HOH 690 12.940 4.843 5.137 +ATOM 2114 O HOH 691 13.013 4.984 7.295 +ATOM 2115 H1 HOH 691 13.564 4.952 6.514 +ATOM 2116 H2 HOH 691 13.538 5.457 7.940 +ATOM 2117 O HOH 692 13.013 4.984 10.397 +ATOM 2118 H1 HOH 692 13.586 5.312 11.091 +ATOM 2119 H2 HOH 692 13.554 4.359 9.915 +ATOM 2120 O HOH 693 13.013 4.984 13.499 +ATOM 2121 H1 HOH 693 13.691 4.310 13.459 +ATOM 2122 H2 HOH 693 13.377 5.720 13.007 +ATOM 2123 O HOH 694 13.013 4.984 16.601 +ATOM 2124 H1 HOH 694 12.306 4.431 16.269 +ATOM 2125 H2 HOH 694 13.255 4.588 17.439 +ATOM 2126 O HOH 695 13.013 8.086 -20.623 +ATOM 2127 H1 HOH 695 12.969 7.130 -20.633 +ATOM 2128 H2 HOH 695 13.551 8.309 -21.383 +ATOM 2129 O HOH 696 13.013 8.086 -17.521 +ATOM 2130 H1 HOH 696 12.726 8.982 -17.348 +ATOM 2131 H2 HOH 696 13.924 8.066 -17.229 +ATOM 2132 O HOH 697 13.013 8.086 -14.419 +ATOM 2133 H1 HOH 697 12.303 7.887 -15.029 +ATOM 2134 H2 HOH 697 13.143 9.031 -14.503 +ATOM 2135 O HOH 698 13.013 8.086 -11.317 +ATOM 2136 H1 HOH 698 12.999 7.461 -12.042 +ATOM 2137 H2 HOH 698 13.222 7.556 -10.548 +ATOM 2138 O HOH 699 13.013 8.086 -8.215 +ATOM 2139 H1 HOH 699 12.077 7.890 -8.189 +ATOM 2140 H2 HOH 699 13.065 8.954 -8.614 +ATOM 2141 O HOH 700 13.013 8.086 -5.113 +ATOM 2142 H1 HOH 700 12.102 7.918 -4.874 +ATOM 2143 H2 HOH 700 13.524 7.636 -4.441 +ATOM 2144 O HOH 701 13.013 8.086 1.091 +ATOM 2145 H1 HOH 701 12.711 7.411 1.698 +ATOM 2146 H2 HOH 701 13.176 7.618 0.272 +ATOM 2147 O HOH 702 13.013 8.086 4.193 +ATOM 2148 H1 HOH 702 13.735 8.267 3.592 +ATOM 2149 H2 HOH 702 12.229 8.132 3.646 +ATOM 2150 O HOH 703 13.013 8.086 7.295 +ATOM 2151 H1 HOH 703 12.549 7.307 6.990 +ATOM 2152 H2 HOH 703 13.347 7.844 8.159 +ATOM 2153 O HOH 704 13.013 8.086 10.397 +ATOM 2154 H1 HOH 704 12.411 8.499 9.778 +ATOM 2155 H2 HOH 704 12.707 7.182 10.463 +ATOM 2156 O HOH 705 13.013 8.086 13.499 +ATOM 2157 H1 HOH 705 13.680 7.450 13.240 +ATOM 2158 H2 HOH 705 13.101 8.798 12.866 +ATOM 2159 O HOH 706 13.013 8.086 16.601 +ATOM 2160 H1 HOH 706 12.920 8.610 15.806 +ATOM 2161 H2 HOH 706 12.519 8.568 17.265 +ATOM 2162 O HOH 707 13.013 11.188 -20.623 +ATOM 2163 H1 HOH 707 13.539 11.516 -21.352 +ATOM 2164 H2 HOH 707 13.355 10.310 -20.457 +ATOM 2165 O HOH 708 13.013 11.188 -17.521 +ATOM 2166 H1 HOH 708 12.619 10.537 -16.942 +ATOM 2167 H2 HOH 708 12.379 11.293 -18.230 +ATOM 2168 O HOH 709 13.013 11.188 -14.419 +ATOM 2169 H1 HOH 709 13.259 11.511 -13.552 +ATOM 2170 H2 HOH 709 12.146 11.561 -14.577 +ATOM 2171 O HOH 710 13.013 11.188 -11.317 +ATOM 2172 H1 HOH 710 12.610 11.710 -12.011 +ATOM 2173 H2 HOH 710 13.954 11.305 -11.445 +ATOM 2174 O HOH 711 13.013 11.188 -8.215 +ATOM 2175 H1 HOH 711 12.407 11.926 -8.155 +ATOM 2176 H2 HOH 711 13.632 11.326 -7.498 +ATOM 2177 O HOH 712 13.013 11.188 -5.113 +ATOM 2178 H1 HOH 712 12.462 10.767 -4.454 +ATOM 2179 H2 HOH 712 13.091 10.538 -5.811 +ATOM 2180 O HOH 713 13.013 11.188 -2.011 +ATOM 2181 H1 HOH 713 12.685 10.557 -1.371 +ATOM 2182 H2 HOH 713 13.852 11.478 -1.654 +ATOM 2183 O HOH 714 13.013 11.188 1.091 +ATOM 2184 H1 HOH 714 13.130 12.132 0.984 +ATOM 2185 H2 HOH 714 13.476 10.804 0.347 +ATOM 2186 O HOH 715 13.013 11.188 4.193 +ATOM 2187 H1 HOH 715 13.558 11.766 3.659 +ATOM 2188 H2 HOH 715 13.076 10.335 3.765 +ATOM 2189 O HOH 716 13.013 11.188 7.295 +ATOM 2190 H1 HOH 716 13.366 11.771 6.623 +ATOM 2191 H2 HOH 716 12.879 11.753 8.056 +ATOM 2192 O HOH 717 13.013 11.188 10.397 +ATOM 2193 H1 HOH 717 12.967 11.082 11.347 +ATOM 2194 H2 HOH 717 12.722 12.087 10.242 +ATOM 2195 O HOH 718 13.013 11.188 13.499 +ATOM 2196 H1 HOH 718 13.767 11.756 13.660 +ATOM 2197 H2 HOH 718 12.294 11.603 13.976 +ATOM 2198 O HOH 719 13.013 11.188 16.601 +ATOM 2199 H1 HOH 719 13.086 12.129 16.445 +ATOM 2200 H2 HOH 719 12.734 11.117 17.514 +ATOM 2201 O HOH 720 13.013 14.290 -17.521 +ATOM 2202 H1 HOH 720 13.484 15.020 -17.922 +ATOM 2203 H2 HOH 720 12.679 14.644 -16.697 +ATOM 2204 O HOH 721 13.013 14.290 -14.419 +ATOM 2205 H1 HOH 721 12.448 14.763 -13.809 +ATOM 2206 H2 HOH 721 13.624 13.812 -13.859 +ATOM 2207 O HOH 722 13.013 14.290 -11.317 +ATOM 2208 H1 HOH 722 12.280 14.904 -11.357 +ATOM 2209 H2 HOH 722 12.639 13.495 -10.938 +ATOM 2210 O HOH 723 13.013 14.290 -8.215 +ATOM 2211 H1 HOH 723 13.210 14.967 -7.568 +ATOM 2212 H2 HOH 723 12.205 13.885 -7.901 +ATOM 2213 O HOH 724 13.013 14.290 -5.113 +ATOM 2214 H1 HOH 724 13.540 14.723 -5.785 +ATOM 2215 H2 HOH 724 13.646 13.792 -4.596 +ATOM 2216 O HOH 725 13.013 14.290 -2.011 +ATOM 2217 H1 HOH 725 12.143 14.591 -1.748 +ATOM 2218 H2 HOH 725 13.580 15.051 -1.882 +ATOM 2219 O HOH 726 13.013 14.290 1.091 +ATOM 2220 H1 HOH 726 12.608 13.502 0.730 +ATOM 2221 H2 HOH 726 13.317 14.776 0.325 +ATOM 2222 O HOH 727 13.013 14.290 4.193 +ATOM 2223 H1 HOH 727 13.134 14.595 5.092 +ATOM 2224 H2 HOH 727 13.229 13.358 4.225 +ATOM 2225 O HOH 728 13.013 14.290 7.295 +ATOM 2226 H1 HOH 728 12.756 14.249 6.374 +ATOM 2227 H2 HOH 728 12.187 14.368 7.772 +ATOM 2228 O HOH 729 13.013 14.290 10.397 +ATOM 2229 H1 HOH 729 13.689 13.851 9.881 +ATOM 2230 H2 HOH 729 13.496 14.751 11.083 +ATOM 2231 O HOH 730 13.013 14.290 13.499 +ATOM 2232 H1 HOH 730 12.858 13.395 13.800 +ATOM 2233 H2 HOH 730 12.323 14.451 12.856 +ATOM 2234 O HOH 731 13.013 17.392 -14.419 +ATOM 2235 H1 HOH 731 13.860 17.790 -14.219 +ATOM 2236 H2 HOH 731 12.377 17.932 -13.951 +ATOM 2237 O HOH 732 13.013 17.392 -11.317 +ATOM 2238 H1 HOH 732 13.670 16.866 -11.773 +ATOM 2239 H2 HOH 732 12.537 16.765 -10.773 +ATOM 2240 O HOH 733 13.013 17.392 -8.215 +ATOM 2241 H1 HOH 733 12.979 18.327 -8.011 +ATOM 2242 H2 HOH 733 13.863 17.105 -7.882 +ATOM 2243 O HOH 734 13.013 17.392 -5.113 +ATOM 2244 H1 HOH 734 13.569 16.684 -5.438 +ATOM 2245 H2 HOH 734 12.187 17.283 -5.583 +ATOM 2246 O HOH 735 13.013 17.392 -2.011 +ATOM 2247 H1 HOH 735 13.387 17.870 -1.271 +ATOM 2248 H2 HOH 735 12.153 17.790 -2.142 +ATOM 2249 O HOH 736 13.013 17.392 1.091 +ATOM 2250 H1 HOH 736 13.034 16.685 0.446 +ATOM 2251 H2 HOH 736 13.876 17.367 1.504 +ATOM 2252 O HOH 737 13.013 17.392 4.193 +ATOM 2253 H1 HOH 737 12.616 16.552 4.423 +ATOM 2254 H2 HOH 737 12.286 17.919 3.862 +ATOM 2255 O HOH 738 13.013 17.392 7.295 +ATOM 2256 H1 HOH 738 12.992 16.702 7.958 +ATOM 2257 H2 HOH 738 12.610 18.148 7.723 +ATOM 2258 O HOH 739 13.013 17.392 10.397 +ATOM 2259 H1 HOH 739 12.409 18.109 10.203 +ATOM 2260 H2 HOH 739 13.649 17.414 9.682 +ATOM 2261 O HOH 740 13.013 20.494 -11.317 +ATOM 2262 H1 HOH 740 13.828 20.001 -11.406 +ATOM 2263 H2 HOH 740 12.940 20.670 -10.379 +ATOM 2264 O HOH 741 13.013 20.494 -8.215 +ATOM 2265 H1 HOH 741 12.601 19.741 -7.793 +ATOM 2266 H2 HOH 741 12.283 21.065 -8.454 +ATOM 2267 O HOH 742 13.013 20.494 -5.113 +ATOM 2268 H1 HOH 742 13.313 21.131 -4.465 +ATOM 2269 H2 HOH 742 12.188 20.162 -4.760 +ATOM 2270 O HOH 743 13.013 20.494 -2.011 +ATOM 2271 H1 HOH 743 12.129 20.841 -2.132 +ATOM 2272 H2 HOH 743 12.885 19.665 -1.550 +ATOM 2273 O HOH 744 13.013 20.494 1.091 +ATOM 2274 H1 HOH 744 12.646 20.581 0.211 +ATOM 2275 H2 HOH 744 12.572 21.173 1.602 +ATOM 2276 O HOH 745 13.013 20.494 4.193 +ATOM 2277 H1 HOH 745 13.391 21.368 4.094 +ATOM 2278 H2 HOH 745 12.317 20.606 4.841 +ATOM 2279 O HOH 746 13.013 20.494 7.295 +ATOM 2280 H1 HOH 746 12.451 21.067 6.773 +ATOM 2281 H2 HOH 746 12.484 20.271 8.061 +ATOM 2282 O HOH 747 13.013 23.596 -8.215 +ATOM 2283 H1 HOH 747 12.986 23.868 -9.132 +ATOM 2284 H2 HOH 747 12.094 23.523 -7.959 +ATOM 2285 O HOH 748 13.013 23.596 -5.113 +ATOM 2286 H1 HOH 748 13.112 23.246 -5.998 +ATOM 2287 H2 HOH 748 12.991 22.823 -4.550 +ATOM 2288 O HOH 749 13.013 23.596 -2.011 +ATOM 2289 H1 HOH 749 13.169 24.253 -2.690 +ATOM 2290 H2 HOH 749 12.161 23.829 -1.643 +ATOM 2291 O HOH 750 13.013 23.596 1.091 +ATOM 2292 H1 HOH 750 13.356 24.146 1.795 +ATOM 2293 H2 HOH 750 13.354 23.993 0.289 +ATOM 2294 O HOH 751 13.013 23.596 4.193 +ATOM 2295 H1 HOH 751 12.363 23.345 3.537 +ATOM 2296 H2 HOH 751 13.144 22.806 4.716 +ATOM 2297 O HOH 752 16.115 -13.628 -5.113 +ATOM 2298 H1 HOH 752 15.357 -13.065 -4.959 +ATOM 2299 H2 HOH 752 16.436 -13.369 -5.977 +ATOM 2300 O HOH 753 16.115 -13.628 -2.011 +ATOM 2301 H1 HOH 753 15.291 -14.088 -2.169 +ATOM 2302 H2 HOH 753 16.329 -13.826 -1.099 +ATOM 2303 O HOH 754 16.115 -13.628 1.091 +ATOM 2304 H1 HOH 754 15.371 -13.437 1.662 +ATOM 2305 H2 HOH 754 16.857 -13.195 1.512 +ATOM 2306 O HOH 755 16.115 -10.526 -11.317 +ATOM 2307 H1 HOH 755 16.914 -10.676 -10.811 +ATOM 2308 H2 HOH 755 15.572 -9.977 -10.752 +ATOM 2309 O HOH 756 16.115 -10.526 -8.215 +ATOM 2310 H1 HOH 756 15.809 -9.620 -8.217 +ATOM 2311 H2 HOH 756 15.499 -10.987 -7.646 +ATOM 2312 O HOH 757 16.115 -10.526 -5.113 +ATOM 2313 H1 HOH 757 15.225 -10.569 -4.765 +ATOM 2314 H2 HOH 757 16.570 -9.913 -4.535 +ATOM 2315 O HOH 758 16.115 -10.526 -2.011 +ATOM 2316 H1 HOH 758 16.755 -10.024 -2.515 +ATOM 2317 H2 HOH 758 16.642 -11.034 -1.393 +ATOM 2318 O HOH 759 16.115 -10.526 1.091 +ATOM 2319 H1 HOH 759 16.610 -9.725 1.261 +ATOM 2320 H2 HOH 759 16.663 -11.226 1.447 +ATOM 2321 O HOH 760 16.115 -10.526 4.193 +ATOM 2322 H1 HOH 760 16.664 -9.943 3.669 +ATOM 2323 H2 HOH 760 16.386 -11.407 3.934 +ATOM 2324 O HOH 761 16.115 -10.526 7.295 +ATOM 2325 H1 HOH 761 16.261 -11.409 7.636 +ATOM 2326 H2 HOH 761 15.774 -10.034 8.042 +ATOM 2327 O HOH 762 16.115 -7.424 -14.419 +ATOM 2328 H1 HOH 762 15.342 -6.894 -14.225 +ATOM 2329 H2 HOH 762 16.575 -7.493 -13.583 +ATOM 2330 O HOH 763 16.115 -7.424 -11.317 +ATOM 2331 H1 HOH 763 16.429 -6.525 -11.415 +ATOM 2332 H2 HOH 763 16.067 -7.560 -10.371 +ATOM 2333 O HOH 764 16.115 -7.424 -8.215 +ATOM 2334 H1 HOH 764 15.535 -7.230 -7.479 +ATOM 2335 H2 HOH 764 15.849 -6.810 -8.899 +ATOM 2336 O HOH 765 16.115 -7.424 -5.113 +ATOM 2337 H1 HOH 765 15.548 -7.489 -5.882 +ATOM 2338 H2 HOH 765 16.023 -8.270 -4.675 +ATOM 2339 O HOH 766 16.115 -7.424 -2.011 +ATOM 2340 H1 HOH 766 15.785 -8.002 -1.323 +ATOM 2341 H2 HOH 766 16.146 -6.559 -1.603 +ATOM 2342 O HOH 767 16.115 -7.424 1.091 +ATOM 2343 H1 HOH 767 15.237 -7.276 0.740 +ATOM 2344 H2 HOH 767 15.971 -7.668 2.005 +ATOM 2345 O HOH 768 16.115 -7.424 4.193 +ATOM 2346 H1 HOH 768 16.632 -8.230 4.194 +ATOM 2347 H2 HOH 768 16.160 -7.109 5.095 +ATOM 2348 O HOH 769 16.115 -7.424 7.295 +ATOM 2349 H1 HOH 769 15.698 -6.728 6.788 +ATOM 2350 H2 HOH 769 16.888 -7.664 6.784 +ATOM 2351 O HOH 770 16.115 -7.424 10.397 +ATOM 2352 H1 HOH 770 17.051 -7.524 10.568 +ATOM 2353 H2 HOH 770 15.891 -8.173 9.845 +ATOM 2354 O HOH 771 16.115 -4.322 -17.521 +ATOM 2355 H1 HOH 771 16.289 -3.672 -18.202 +ATOM 2356 H2 HOH 771 16.592 -5.101 -17.806 +ATOM 2357 O HOH 772 16.115 -4.322 -14.419 +ATOM 2358 H1 HOH 772 16.707 -5.074 -14.429 +ATOM 2359 H2 HOH 772 15.924 -4.156 -15.342 +ATOM 2360 O HOH 773 16.115 -4.322 -11.317 +ATOM 2361 H1 HOH 773 16.596 -5.004 -11.786 +ATOM 2362 H2 HOH 773 15.861 -3.697 -11.996 +ATOM 2363 O HOH 774 16.115 -4.322 -8.215 +ATOM 2364 H1 HOH 774 15.349 -4.273 -7.644 +ATOM 2365 H2 HOH 774 15.893 -3.767 -8.962 +ATOM 2366 O HOH 775 16.115 -4.322 -5.113 +ATOM 2367 H1 HOH 775 16.676 -3.575 -5.321 +ATOM 2368 H2 HOH 775 16.636 -4.853 -4.510 +ATOM 2369 O HOH 776 16.115 -4.322 -2.011 +ATOM 2370 H1 HOH 776 15.893 -3.495 -1.585 +ATOM 2371 H2 HOH 776 16.472 -4.066 -2.861 +ATOM 2372 O HOH 777 16.115 -4.322 1.091 +ATOM 2373 H1 HOH 777 15.543 -4.520 1.832 +ATOM 2374 H2 HOH 777 16.085 -5.109 0.548 +ATOM 2375 O HOH 778 16.115 -4.322 4.193 +ATOM 2376 H1 HOH 778 16.752 -4.878 3.745 +ATOM 2377 H2 HOH 778 15.322 -4.392 3.663 +ATOM 2378 O HOH 779 16.115 -4.322 7.295 +ATOM 2379 H1 HOH 779 16.693 -3.750 7.800 +ATOM 2380 H2 HOH 779 15.235 -4.103 7.600 +ATOM 2381 O HOH 780 16.115 -4.322 10.397 +ATOM 2382 H1 HOH 780 16.830 -3.849 9.972 +ATOM 2383 H2 HOH 780 15.539 -4.583 9.679 +ATOM 2384 O HOH 781 16.115 -4.322 13.499 +ATOM 2385 H1 HOH 781 15.635 -3.741 12.910 +ATOM 2386 H2 HOH 781 16.817 -4.685 12.959 +ATOM 2387 O HOH 782 16.115 -1.220 -17.521 +ATOM 2388 H1 HOH 782 15.641 -2.013 -17.770 +ATOM 2389 H2 HOH 782 15.882 -1.078 -16.604 +ATOM 2390 O HOH 783 16.115 -1.220 -14.419 +ATOM 2391 H1 HOH 783 15.562 -1.341 -15.191 +ATOM 2392 H2 HOH 783 16.785 -1.899 -14.495 +ATOM 2393 O HOH 784 16.115 -1.220 -11.317 +ATOM 2394 H1 HOH 784 16.301 -1.656 -12.149 +ATOM 2395 H2 HOH 784 16.071 -1.931 -10.679 +ATOM 2396 O HOH 785 16.115 -1.220 -8.215 +ATOM 2397 H1 HOH 785 15.342 -0.662 -8.296 +ATOM 2398 H2 HOH 785 16.109 -1.755 -9.008 +ATOM 2399 O HOH 786 16.115 -1.220 -5.113 +ATOM 2400 H1 HOH 786 16.786 -1.128 -4.437 +ATOM 2401 H2 HOH 786 16.480 -0.772 -5.876 +ATOM 2402 O HOH 787 16.115 -1.220 -2.011 +ATOM 2403 H1 HOH 787 16.295 -2.083 -1.637 +ATOM 2404 H2 HOH 787 16.632 -0.616 -1.479 +ATOM 2405 O HOH 788 16.115 -1.220 1.091 +ATOM 2406 H1 HOH 788 15.715 -0.617 0.465 +ATOM 2407 H2 HOH 788 15.412 -1.431 1.705 +ATOM 2408 O HOH 789 16.115 -1.220 4.193 +ATOM 2409 H1 HOH 789 16.816 -0.689 3.815 +ATOM 2410 H2 HOH 789 15.731 -0.664 4.871 +ATOM 2411 O HOH 790 16.115 -1.220 7.295 +ATOM 2412 H1 HOH 790 15.966 -2.141 7.081 +ATOM 2413 H2 HOH 790 15.326 -0.772 6.991 +ATOM 2414 O HOH 791 16.115 -1.220 10.397 +ATOM 2415 H1 HOH 791 15.306 -1.657 10.133 +ATOM 2416 H2 HOH 791 16.285 -0.586 9.701 +ATOM 2417 O HOH 792 16.115 -1.220 13.499 +ATOM 2418 H1 HOH 792 16.751 -0.607 13.130 +ATOM 2419 H2 HOH 792 15.682 -0.726 14.195 +ATOM 2420 O HOH 793 16.115 1.882 -20.623 +ATOM 2421 H1 HOH 793 16.695 1.721 -21.368 +ATOM 2422 H2 HOH 793 15.556 2.606 -20.906 +ATOM 2423 O HOH 794 16.115 1.882 -17.521 +ATOM 2424 H1 HOH 794 16.331 1.937 -16.591 +ATOM 2425 H2 HOH 794 16.855 2.296 -17.964 +ATOM 2426 O HOH 795 16.115 1.882 -14.419 +ATOM 2427 H1 HOH 795 15.855 1.375 -15.188 +ATOM 2428 H2 HOH 795 17.065 1.966 -14.497 +ATOM 2429 O HOH 796 16.115 1.882 -11.317 +ATOM 2430 H1 HOH 796 16.050 2.644 -10.742 +ATOM 2431 H2 HOH 796 16.159 2.249 -12.200 +ATOM 2432 O HOH 797 16.115 1.882 -8.215 +ATOM 2433 H1 HOH 797 15.377 1.724 -8.803 +ATOM 2434 H2 HOH 797 15.769 2.477 -7.551 +ATOM 2435 O HOH 798 16.115 1.882 -5.113 +ATOM 2436 H1 HOH 798 16.982 1.781 -4.719 +ATOM 2437 H2 HOH 798 15.895 2.803 -4.976 +ATOM 2438 O HOH 799 16.115 1.882 7.295 +ATOM 2439 H1 HOH 799 16.414 2.517 7.946 +ATOM 2440 H2 HOH 799 15.672 1.205 7.806 +ATOM 2441 O HOH 800 16.115 1.882 10.397 +ATOM 2442 H1 HOH 800 16.017 1.186 9.748 +ATOM 2443 H2 HOH 800 17.015 2.188 10.287 +ATOM 2444 O HOH 801 16.115 1.882 13.499 +ATOM 2445 H1 HOH 801 16.251 2.779 13.802 +ATOM 2446 H2 HOH 801 16.416 1.336 14.225 +ATOM 2447 O HOH 802 16.115 1.882 16.601 +ATOM 2448 H1 HOH 802 16.011 1.338 17.382 +ATOM 2449 H2 HOH 802 15.398 2.513 16.652 +ATOM 2450 O HOH 803 16.115 4.984 -20.623 +ATOM 2451 H1 HOH 803 15.752 4.623 -21.432 +ATOM 2452 H2 HOH 803 15.549 4.641 -19.932 +ATOM 2453 O HOH 804 16.115 4.984 -17.521 +ATOM 2454 H1 HOH 804 16.282 5.428 -16.690 +ATOM 2455 H2 HOH 804 16.957 4.597 -17.760 +ATOM 2456 O HOH 805 16.115 4.984 -14.419 +ATOM 2457 H1 HOH 805 15.302 5.465 -14.568 +ATOM 2458 H2 HOH 805 16.692 5.615 -13.990 +ATOM 2459 O HOH 806 16.115 4.984 -11.317 +ATOM 2460 H1 HOH 806 15.531 5.674 -11.632 +ATOM 2461 H2 HOH 806 16.778 4.900 -12.002 +ATOM 2462 O HOH 807 16.115 4.984 -8.215 +ATOM 2463 H1 HOH 807 15.407 5.093 -7.581 +ATOM 2464 H2 HOH 807 16.496 5.858 -8.302 +ATOM 2465 O HOH 808 16.115 4.984 -5.113 +ATOM 2466 H1 HOH 808 16.333 4.174 -4.652 +ATOM 2467 H2 HOH 808 16.538 5.672 -4.601 +ATOM 2468 O HOH 809 16.115 4.984 7.295 +ATOM 2469 H1 HOH 809 15.491 4.290 7.083 +ATOM 2470 H2 HOH 809 16.752 4.960 6.581 +ATOM 2471 O HOH 810 16.115 4.984 10.397 +ATOM 2472 H1 HOH 810 15.657 5.599 9.825 +ATOM 2473 H2 HOH 810 15.640 4.160 10.294 +ATOM 2474 O HOH 811 16.115 4.984 13.499 +ATOM 2475 H1 HOH 811 16.352 5.645 14.149 +ATOM 2476 H2 HOH 811 16.926 4.819 13.018 +ATOM 2477 O HOH 812 16.115 4.984 16.601 +ATOM 2478 H1 HOH 812 15.989 4.648 17.488 +ATOM 2479 H2 HOH 812 16.372 5.897 16.726 +ATOM 2480 O HOH 813 16.115 8.086 -20.623 +ATOM 2481 H1 HOH 813 16.440 8.728 -21.255 +ATOM 2482 H2 HOH 813 16.886 7.570 -20.387 +ATOM 2483 O HOH 814 16.115 8.086 -17.521 +ATOM 2484 H1 HOH 814 15.489 7.574 -18.033 +ATOM 2485 H2 HOH 814 16.336 8.828 -18.085 +ATOM 2486 O HOH 815 16.115 8.086 -14.419 +ATOM 2487 H1 HOH 815 15.448 8.200 -13.743 +ATOM 2488 H2 HOH 815 15.628 7.804 -15.193 +ATOM 2489 O HOH 816 16.115 8.086 -11.317 +ATOM 2490 H1 HOH 816 15.831 7.195 -11.114 +ATOM 2491 H2 HOH 816 16.841 7.972 -11.931 +ATOM 2492 O HOH 817 16.115 8.086 -8.215 +ATOM 2493 H1 HOH 817 16.959 7.969 -8.651 +ATOM 2494 H2 HOH 817 16.158 8.965 -7.840 +ATOM 2495 O HOH 818 16.115 8.086 -5.113 +ATOM 2496 H1 HOH 818 15.363 7.807 -5.635 +ATOM 2497 H2 HOH 818 15.735 8.388 -4.288 +ATOM 2498 O HOH 819 16.115 8.086 -2.011 +ATOM 2499 H1 HOH 819 16.889 8.640 -1.910 +ATOM 2500 H2 HOH 819 16.192 7.436 -1.313 +ATOM 2501 O HOH 820 16.115 8.086 1.091 +ATOM 2502 H1 HOH 820 15.191 8.061 0.844 +ATOM 2503 H2 HOH 820 16.258 7.270 1.570 +ATOM 2504 O HOH 821 16.115 8.086 4.193 +ATOM 2505 H1 HOH 821 15.906 7.726 5.055 +ATOM 2506 H2 HOH 821 16.744 7.469 3.821 +ATOM 2507 O HOH 822 16.115 8.086 7.295 +ATOM 2508 H1 HOH 822 15.470 7.647 7.849 +ATOM 2509 H2 HOH 822 16.550 7.376 6.824 +ATOM 2510 O HOH 823 16.115 8.086 10.397 +ATOM 2511 H1 HOH 823 16.001 7.347 9.800 +ATOM 2512 H2 HOH 823 15.225 8.337 10.642 +ATOM 2513 O HOH 824 16.115 8.086 13.499 +ATOM 2514 H1 HOH 824 15.505 8.438 14.147 +ATOM 2515 H2 HOH 824 16.289 7.192 13.794 +ATOM 2516 O HOH 825 16.115 8.086 16.601 +ATOM 2517 H1 HOH 825 17.051 8.276 16.665 +ATOM 2518 H2 HOH 825 15.916 8.173 15.669 +ATOM 2519 O HOH 826 16.115 11.188 -17.521 +ATOM 2520 H1 HOH 826 16.161 10.334 -17.091 +ATOM 2521 H2 HOH 826 16.832 11.177 -18.155 +ATOM 2522 O HOH 827 16.115 11.188 -14.419 +ATOM 2523 H1 HOH 827 15.188 11.420 -14.361 +ATOM 2524 H2 HOH 827 16.563 12.023 -14.556 +ATOM 2525 O HOH 828 16.115 11.188 -11.317 +ATOM 2526 H1 HOH 828 16.920 10.674 -11.371 +ATOM 2527 H2 HOH 828 16.413 12.085 -11.163 +ATOM 2528 O HOH 829 16.115 11.188 -8.215 +ATOM 2529 H1 HOH 829 16.919 11.700 -8.305 +ATOM 2530 H2 HOH 829 15.840 11.329 -7.309 +ATOM 2531 O HOH 830 16.115 11.188 -5.113 +ATOM 2532 H1 HOH 830 16.421 11.544 -4.279 +ATOM 2533 H2 HOH 830 15.242 11.563 -5.228 +ATOM 2534 O HOH 831 16.115 11.188 -2.011 +ATOM 2535 H1 HOH 831 16.055 11.910 -2.637 +ATOM 2536 H2 HOH 831 16.597 10.505 -2.477 +ATOM 2537 O HOH 832 16.115 11.188 1.091 +ATOM 2538 H1 HOH 832 15.757 10.508 0.521 +ATOM 2539 H2 HOH 832 15.954 10.867 1.978 +ATOM 2540 O HOH 833 16.115 11.188 4.193 +ATOM 2541 H1 HOH 833 16.858 11.069 4.784 +ATOM 2542 H2 HOH 833 15.567 11.842 4.627 +ATOM 2543 O HOH 834 16.115 11.188 7.295 +ATOM 2544 H1 HOH 834 16.472 11.350 8.168 +ATOM 2545 H2 HOH 834 15.210 11.494 7.346 +ATOM 2546 O HOH 835 16.115 11.188 10.397 +ATOM 2547 H1 HOH 835 16.390 11.195 9.481 +ATOM 2548 H2 HOH 835 16.486 11.990 10.765 +ATOM 2549 O HOH 836 16.115 11.188 13.499 +ATOM 2550 H1 HOH 836 16.574 11.948 13.857 +ATOM 2551 H2 HOH 836 16.807 10.650 13.115 +ATOM 2552 O HOH 837 16.115 14.290 -17.521 +ATOM 2553 H1 HOH 837 15.643 13.993 -18.299 +ATOM 2554 H2 HOH 837 16.881 13.719 -17.473 +ATOM 2555 O HOH 838 16.115 14.290 -14.419 +ATOM 2556 H1 HOH 838 16.441 13.641 -15.043 +ATOM 2557 H2 HOH 838 15.621 13.780 -13.777 +ATOM 2558 O HOH 839 16.115 14.290 -11.317 +ATOM 2559 H1 HOH 839 16.622 14.773 -10.665 +ATOM 2560 H2 HOH 839 15.736 14.968 -11.876 +ATOM 2561 O HOH 840 16.115 14.290 -8.215 +ATOM 2562 H1 HOH 840 16.513 14.260 -9.085 +ATOM 2563 H2 HOH 840 16.790 14.674 -7.656 +ATOM 2564 O HOH 841 16.115 14.290 -5.113 +ATOM 2565 H1 HOH 841 16.078 13.714 -5.877 +ATOM 2566 H2 HOH 841 15.622 13.825 -4.437 +ATOM 2567 O HOH 842 16.115 14.290 -2.011 +ATOM 2568 H1 HOH 842 16.242 14.648 -1.133 +ATOM 2569 H2 HOH 842 16.786 14.717 -2.543 +ATOM 2570 O HOH 843 16.115 14.290 1.091 +ATOM 2571 H1 HOH 843 16.651 14.055 0.334 +ATOM 2572 H2 HOH 843 15.330 13.749 1.007 +ATOM 2573 O HOH 844 16.115 14.290 4.193 +ATOM 2574 H1 HOH 844 16.375 13.780 4.960 +ATOM 2575 H2 HOH 844 15.664 15.053 4.554 +ATOM 2576 O HOH 845 16.115 14.290 7.295 +ATOM 2577 H1 HOH 845 16.081 15.034 6.694 +ATOM 2578 H2 HOH 845 15.848 14.652 8.140 +ATOM 2579 O HOH 846 16.115 14.290 10.397 +ATOM 2580 H1 HOH 846 16.737 14.347 9.672 +ATOM 2581 H2 HOH 846 16.344 15.024 10.968 +ATOM 2582 O HOH 847 16.115 14.290 13.499 +ATOM 2583 H1 HOH 847 16.883 14.804 13.248 +ATOM 2584 H2 HOH 847 15.406 14.638 12.959 +ATOM 2585 O HOH 848 16.115 17.392 -14.419 +ATOM 2586 H1 HOH 848 16.586 17.373 -15.252 +ATOM 2587 H2 HOH 848 15.836 16.487 -14.281 +ATOM 2588 O HOH 849 16.115 17.392 -11.317 +ATOM 2589 H1 HOH 849 16.376 17.014 -12.157 +ATOM 2590 H2 HOH 849 16.890 17.867 -11.017 +ATOM 2591 O HOH 850 16.115 17.392 -8.215 +ATOM 2592 H1 HOH 850 16.242 17.919 -9.004 +ATOM 2593 H2 HOH 850 16.850 17.627 -7.649 +ATOM 2594 O HOH 851 16.115 17.392 -5.113 +ATOM 2595 H1 HOH 851 16.873 17.937 -5.324 +ATOM 2596 H2 HOH 851 15.986 17.514 -4.173 +ATOM 2597 O HOH 852 16.115 17.392 -2.011 +ATOM 2598 H1 HOH 852 16.453 16.709 -2.590 +ATOM 2599 H2 HOH 852 15.407 16.968 -1.526 +ATOM 2600 O HOH 853 16.115 17.392 1.091 +ATOM 2601 H1 HOH 853 16.172 18.100 0.449 +ATOM 2602 H2 HOH 853 15.621 16.704 0.647 +ATOM 2603 O HOH 854 16.115 17.392 4.193 +ATOM 2604 H1 HOH 854 16.304 16.662 3.604 +ATOM 2605 H2 HOH 854 15.164 17.377 4.296 +ATOM 2606 O HOH 855 16.115 17.392 7.295 +ATOM 2607 H1 HOH 855 15.676 16.681 6.829 +ATOM 2608 H2 HOH 855 15.977 18.162 6.744 +ATOM 2609 O HOH 856 16.115 17.392 10.397 +ATOM 2610 H1 HOH 856 16.576 18.230 10.362 +ATOM 2611 H2 HOH 856 15.949 17.249 11.329 +ATOM 2612 O HOH 857 16.115 20.494 -11.317 +ATOM 2613 H1 HOH 857 15.429 21.158 -11.249 +ATOM 2614 H2 HOH 857 16.813 20.810 -10.743 +ATOM 2615 O HOH 858 16.115 20.494 -8.215 +ATOM 2616 H1 HOH 858 15.568 21.271 -8.103 +ATOM 2617 H2 HOH 858 16.839 20.789 -8.767 +ATOM 2618 O HOH 859 16.115 20.494 -5.113 +ATOM 2619 H1 HOH 859 16.782 20.232 -5.747 +ATOM 2620 H2 HOH 859 15.778 19.669 -4.765 +ATOM 2621 O HOH 860 16.115 20.494 -2.011 +ATOM 2622 H1 HOH 860 16.846 20.351 -2.612 +ATOM 2623 H2 HOH 860 15.513 21.059 -2.495 +ATOM 2624 O HOH 861 16.115 20.494 1.091 +ATOM 2625 H1 HOH 861 15.653 21.201 0.640 +ATOM 2626 H2 HOH 861 16.838 20.268 0.506 +ATOM 2627 O HOH 862 16.115 20.494 4.193 +ATOM 2628 H1 HOH 862 16.031 21.329 4.655 +ATOM 2629 H2 HOH 862 15.217 20.175 4.108 +ATOM 2630 O HOH 863 16.115 20.494 7.295 +ATOM 2631 H1 HOH 863 16.242 19.963 8.081 +ATOM 2632 H2 HOH 863 16.276 21.392 7.584 +ATOM 2633 O HOH 864 16.115 23.596 -5.113 +ATOM 2634 H1 HOH 864 16.863 23.552 -5.709 +ATOM 2635 H2 HOH 864 16.496 23.842 -4.270 +ATOM 2636 O HOH 865 16.115 23.596 -2.011 +ATOM 2637 H1 HOH 865 16.736 22.896 -1.814 +ATOM 2638 H2 HOH 865 16.451 23.996 -2.813 +ATOM 2639 O HOH 866 16.115 23.596 1.091 +ATOM 2640 H1 HOH 866 16.800 24.021 0.576 +ATOM 2641 H2 HOH 866 16.563 23.288 1.878 +ATOM 2642 O HOH 867 19.217 -10.526 -8.215 +ATOM 2643 H1 HOH 867 18.773 -11.368 -8.114 +ATOM 2644 H2 HOH 867 18.724 -10.075 -8.900 +ATOM 2645 O HOH 868 19.217 -10.526 -5.113 +ATOM 2646 H1 HOH 868 18.709 -10.038 -4.466 +ATOM 2647 H2 HOH 868 20.128 -10.298 -4.925 +ATOM 2648 O HOH 869 19.217 -10.526 -2.011 +ATOM 2649 H1 HOH 869 18.924 -11.412 -1.799 +ATOM 2650 H2 HOH 869 18.458 -9.973 -1.830 +ATOM 2651 O HOH 870 19.217 -10.526 1.091 +ATOM 2652 H1 HOH 870 19.844 -9.961 1.542 +ATOM 2653 H2 HOH 870 18.446 -9.975 0.961 +ATOM 2654 O HOH 871 19.217 -10.526 4.193 +ATOM 2655 H1 HOH 871 18.996 -11.420 4.453 +ATOM 2656 H2 HOH 871 18.655 -9.973 4.735 +ATOM 2657 O HOH 872 19.217 -7.424 -14.419 +ATOM 2658 H1 HOH 872 18.852 -8.110 -13.860 +ATOM 2659 H2 HOH 872 18.666 -6.660 -14.253 +ATOM 2660 O HOH 873 19.217 -7.424 -11.317 +ATOM 2661 H1 HOH 873 19.033 -8.109 -10.675 +ATOM 2662 H2 HOH 873 19.781 -7.848 -11.964 +ATOM 2663 O HOH 874 19.217 -7.424 -8.215 +ATOM 2664 H1 HOH 874 20.092 -7.498 -7.835 +ATOM 2665 H2 HOH 874 19.208 -8.069 -8.922 +ATOM 2666 O HOH 875 19.217 -7.424 -5.113 +ATOM 2667 H1 HOH 875 18.590 -7.587 -5.818 +ATOM 2668 H2 HOH 875 20.066 -7.661 -5.487 +ATOM 2669 O HOH 876 19.217 -7.424 -2.011 +ATOM 2670 H1 HOH 876 19.799 -7.869 -2.627 +ATOM 2671 H2 HOH 876 18.767 -6.766 -2.540 +ATOM 2672 O HOH 877 19.217 -7.424 1.091 +ATOM 2673 H1 HOH 877 19.791 -8.043 0.640 +ATOM 2674 H2 HOH 877 18.366 -7.861 1.115 +ATOM 2675 O HOH 878 19.217 -7.424 4.193 +ATOM 2676 H1 HOH 878 19.098 -7.660 3.273 +ATOM 2677 H2 HOH 878 20.049 -7.829 4.438 +ATOM 2678 O HOH 879 19.217 -7.424 7.295 +ATOM 2679 H1 HOH 879 20.118 -7.220 7.046 +ATOM 2680 H2 HOH 879 18.836 -6.578 7.530 +ATOM 2681 O HOH 880 19.217 -7.424 10.397 +ATOM 2682 H1 HOH 880 18.979 -7.226 11.303 +ATOM 2683 H2 HOH 880 20.114 -7.754 10.452 +ATOM 2684 O HOH 881 19.217 -4.322 -14.419 +ATOM 2685 H1 HOH 881 19.220 -3.384 -14.230 +ATOM 2686 H2 HOH 881 18.675 -4.704 -13.730 +ATOM 2687 O HOH 882 19.217 -4.322 -11.317 +ATOM 2688 H1 HOH 882 18.782 -4.201 -10.474 +ATOM 2689 H2 HOH 882 19.063 -3.503 -11.787 +ATOM 2690 O HOH 883 19.217 -4.322 -8.215 +ATOM 2691 H1 HOH 883 18.998 -5.179 -7.850 +ATOM 2692 H2 HOH 883 19.956 -4.019 -7.688 +ATOM 2693 O HOH 884 19.217 -4.322 -5.113 +ATOM 2694 H1 HOH 884 18.588 -3.697 -4.754 +ATOM 2695 H2 HOH 884 19.811 -3.789 -5.642 +ATOM 2696 O HOH 885 19.217 -4.322 -2.011 +ATOM 2697 H1 HOH 885 19.914 -4.920 -1.740 +ATOM 2698 H2 HOH 885 18.958 -3.875 -1.205 +ATOM 2699 O HOH 886 19.217 -4.322 1.091 +ATOM 2700 H1 HOH 886 18.768 -3.545 1.422 +ATOM 2701 H2 HOH 886 19.296 -4.895 1.854 +ATOM 2702 O HOH 887 19.217 -4.322 4.193 +ATOM 2703 H1 HOH 887 19.397 -4.777 3.371 +ATOM 2704 H2 HOH 887 18.262 -4.290 4.246 +ATOM 2705 O HOH 888 19.217 -4.322 7.295 +ATOM 2706 H1 HOH 888 20.038 -3.843 7.185 +ATOM 2707 H2 HOH 888 19.345 -4.836 8.092 +ATOM 2708 O HOH 889 19.217 -4.322 10.397 +ATOM 2709 H1 HOH 889 20.055 -3.957 10.113 +ATOM 2710 H2 HOH 889 19.332 -4.485 11.333 +ATOM 2711 O HOH 890 19.217 -1.220 -17.521 +ATOM 2712 H1 HOH 890 19.623 -0.976 -16.690 +ATOM 2713 H2 HOH 890 19.515 -2.116 -17.679 +ATOM 2714 O HOH 891 19.217 -1.220 -14.419 +ATOM 2715 H1 HOH 891 18.321 -1.074 -14.116 +ATOM 2716 H2 HOH 891 19.675 -0.404 -14.218 +ATOM 2717 O HOH 892 19.217 -1.220 -11.317 +ATOM 2718 H1 HOH 892 19.367 -1.927 -10.690 +ATOM 2719 H2 HOH 892 19.963 -0.632 -11.199 +ATOM 2720 O HOH 893 19.217 -1.220 -8.215 +ATOM 2721 H1 HOH 893 19.644 -1.906 -7.702 +ATOM 2722 H2 HOH 893 19.938 -0.681 -8.541 +ATOM 2723 O HOH 894 19.217 -1.220 -5.113 +ATOM 2724 H1 HOH 894 19.694 -1.127 -4.289 +ATOM 2725 H2 HOH 894 19.314 -2.144 -5.343 +ATOM 2726 O HOH 895 19.217 -1.220 -2.011 +ATOM 2727 H1 HOH 895 18.692 -1.786 -1.446 +ATOM 2728 H2 HOH 895 19.946 -1.773 -2.293 +ATOM 2729 O HOH 896 19.217 -1.220 1.091 +ATOM 2730 H1 HOH 896 19.226 -1.113 0.140 +ATOM 2731 H2 HOH 896 18.703 -2.014 1.239 +ATOM 2732 O HOH 897 19.217 -1.220 4.193 +ATOM 2733 H1 HOH 897 20.024 -0.864 4.565 +ATOM 2734 H2 HOH 897 18.530 -0.939 4.796 +ATOM 2735 O HOH 898 19.217 -1.220 7.295 +ATOM 2736 H1 HOH 898 19.869 -1.300 6.599 +ATOM 2737 H2 HOH 898 18.409 -1.555 6.907 +ATOM 2738 O HOH 899 19.217 -1.220 10.397 +ATOM 2739 H1 HOH 899 18.466 -1.414 9.837 +ATOM 2740 H2 HOH 899 19.240 -1.941 11.026 +ATOM 2741 O HOH 900 19.217 -1.220 13.499 +ATOM 2742 H1 HOH 900 19.979 -0.781 13.121 +ATOM 2743 H2 HOH 900 19.143 -2.038 13.008 +ATOM 2744 O HOH 901 19.217 1.882 -17.521 +ATOM 2745 H1 HOH 901 20.029 1.997 -17.029 +ATOM 2746 H2 HOH 901 19.469 1.354 -18.279 +ATOM 2747 O HOH 902 19.217 1.882 -14.419 +ATOM 2748 H1 HOH 902 20.029 1.503 -14.757 +ATOM 2749 H2 HOH 902 18.861 1.208 -13.841 +ATOM 2750 O HOH 903 19.217 1.882 -11.317 +ATOM 2751 H1 HOH 903 20.103 1.601 -11.087 +ATOM 2752 H2 HOH 903 18.944 2.436 -10.586 +ATOM 2753 O HOH 904 19.217 1.882 -8.215 +ATOM 2754 H1 HOH 904 18.467 2.352 -7.852 +ATOM 2755 H2 HOH 904 19.483 1.280 -7.520 +ATOM 2756 O HOH 905 19.217 1.882 -5.113 +ATOM 2757 H1 HOH 905 19.438 2.074 -6.024 +ATOM 2758 H2 HOH 905 18.771 2.670 -4.803 +ATOM 2759 O HOH 906 19.217 1.882 -2.011 +ATOM 2760 H1 HOH 906 18.839 1.269 -2.640 +ATOM 2761 H2 HOH 906 19.111 1.451 -1.163 +ATOM 2762 O HOH 907 19.217 1.882 1.091 +ATOM 2763 H1 HOH 907 18.618 1.439 0.491 +ATOM 2764 H2 HOH 907 19.022 1.503 1.948 +ATOM 2765 O HOH 908 19.217 1.882 4.193 +ATOM 2766 H1 HOH 908 19.824 1.264 4.599 +ATOM 2767 H2 HOH 908 19.215 2.637 4.781 +ATOM 2768 O HOH 909 19.217 1.882 7.295 +ATOM 2769 H1 HOH 909 19.771 2.316 6.647 +ATOM 2770 H2 HOH 909 19.022 2.563 7.938 +ATOM 2771 O HOH 910 19.217 1.882 10.397 +ATOM 2772 H1 HOH 910 19.824 1.145 10.333 +ATOM 2773 H2 HOH 910 18.482 1.544 10.908 +ATOM 2774 O HOH 911 19.217 1.882 13.499 +ATOM 2775 H1 HOH 911 19.603 1.376 12.784 +ATOM 2776 H2 HOH 911 19.691 2.713 13.488 +ATOM 2777 O HOH 912 19.217 4.984 -17.521 +ATOM 2778 H1 HOH 912 18.638 4.659 -16.833 +ATOM 2779 H2 HOH 912 19.803 4.250 -17.708 +ATOM 2780 O HOH 913 19.217 4.984 -14.419 +ATOM 2781 H1 HOH 913 18.670 5.751 -14.254 +ATOM 2782 H2 HOH 913 18.949 4.680 -15.286 +ATOM 2783 O HOH 914 19.217 4.984 -11.317 +ATOM 2784 H1 HOH 914 19.861 5.339 -11.930 +ATOM 2785 H2 HOH 914 18.816 5.755 -10.918 +ATOM 2786 O HOH 915 19.217 4.984 -8.215 +ATOM 2787 H1 HOH 915 19.816 5.262 -7.522 +ATOM 2788 H2 HOH 915 18.450 5.546 -8.109 +ATOM 2789 O HOH 916 19.217 4.984 -5.113 +ATOM 2790 H1 HOH 916 19.790 5.668 -4.767 +ATOM 2791 H2 HOH 916 19.554 4.811 -5.992 +ATOM 2792 O HOH 917 19.217 4.984 -2.011 +ATOM 2793 H1 HOH 917 19.990 4.869 -2.564 +ATOM 2794 H2 HOH 917 18.905 5.865 -2.216 +ATOM 2795 O HOH 918 19.217 4.984 1.091 +ATOM 2796 H1 HOH 918 20.052 4.522 1.022 +ATOM 2797 H2 HOH 918 18.960 4.880 2.007 +ATOM 2798 O HOH 919 19.217 4.984 4.193 +ATOM 2799 H1 HOH 919 19.975 4.910 3.613 +ATOM 2800 H2 HOH 919 18.938 5.895 4.107 +ATOM 2801 O HOH 920 19.217 4.984 7.295 +ATOM 2802 H1 HOH 920 18.942 5.557 8.010 +ATOM 2803 H2 HOH 920 18.539 5.090 6.628 +ATOM 2804 O HOH 921 19.217 4.984 10.397 +ATOM 2805 H1 HOH 921 19.501 4.681 9.535 +ATOM 2806 H2 HOH 921 19.797 5.719 10.596 +ATOM 2807 O HOH 922 19.217 4.984 13.499 +ATOM 2808 H1 HOH 922 18.854 4.308 12.928 +ATOM 2809 H2 HOH 922 18.641 5.738 13.375 +ATOM 2810 O HOH 923 19.217 8.086 -17.521 +ATOM 2811 H1 HOH 923 19.561 7.307 -17.957 +ATOM 2812 H2 HOH 923 19.943 8.399 -16.982 +ATOM 2813 O HOH 924 19.217 8.086 -14.419 +ATOM 2814 H1 HOH 924 18.399 8.470 -14.103 +ATOM 2815 H2 HOH 924 19.847 8.253 -13.718 +ATOM 2816 O HOH 925 19.217 8.086 -11.317 +ATOM 2817 H1 HOH 925 19.554 8.033 -12.211 +ATOM 2818 H2 HOH 925 19.807 8.697 -10.875 +ATOM 2819 O HOH 926 19.217 8.086 -8.215 +ATOM 2820 H1 HOH 926 19.959 8.661 -8.403 +ATOM 2821 H2 HOH 926 18.645 8.176 -8.977 +ATOM 2822 O HOH 927 19.217 8.086 -5.113 +ATOM 2823 H1 HOH 927 19.376 7.326 -4.553 +ATOM 2824 H2 HOH 927 20.089 8.363 -5.394 +ATOM 2825 O HOH 928 19.217 8.086 -2.011 +ATOM 2826 H1 HOH 928 19.099 7.157 -1.814 +ATOM 2827 H2 HOH 928 18.336 8.404 -2.207 +ATOM 2828 O HOH 929 19.217 8.086 1.091 +ATOM 2829 H1 HOH 929 19.760 8.874 1.104 +ATOM 2830 H2 HOH 929 19.753 7.432 0.642 +ATOM 2831 O HOH 930 19.217 8.086 4.193 +ATOM 2832 H1 HOH 930 18.743 8.112 3.362 +ATOM 2833 H2 HOH 930 18.929 7.273 4.608 +ATOM 2834 O HOH 931 19.217 8.086 7.295 +ATOM 2835 H1 HOH 931 18.958 8.903 6.870 +ATOM 2836 H2 HOH 931 20.174 8.117 7.310 +ATOM 2837 O HOH 932 19.217 8.086 10.397 +ATOM 2838 H1 HOH 932 19.862 7.439 10.114 +ATOM 2839 H2 HOH 932 18.931 8.510 9.588 +ATOM 2840 O HOH 933 19.217 8.086 13.499 +ATOM 2841 H1 HOH 933 19.738 7.546 14.093 +ATOM 2842 H2 HOH 933 18.549 8.481 14.059 +ATOM 2843 O HOH 934 19.217 11.188 -17.521 +ATOM 2844 H1 HOH 934 19.997 10.871 -17.066 +ATOM 2845 H2 HOH 934 19.554 11.796 -18.179 +ATOM 2846 O HOH 935 19.217 11.188 -14.419 +ATOM 2847 H1 HOH 935 18.416 11.416 -14.891 +ATOM 2848 H2 HOH 935 18.915 10.908 -13.555 +ATOM 2849 O HOH 936 19.217 11.188 -11.317 +ATOM 2850 H1 HOH 936 19.103 11.814 -10.602 +ATOM 2851 H2 HOH 936 19.187 10.331 -10.893 +ATOM 2852 O HOH 937 19.217 11.188 -8.215 +ATOM 2853 H1 HOH 937 19.208 10.430 -7.632 +ATOM 2854 H2 HOH 937 20.021 11.655 -7.988 +ATOM 2855 O HOH 938 19.217 11.188 -5.113 +ATOM 2856 H1 HOH 938 19.963 11.354 -4.537 +ATOM 2857 H2 HOH 938 19.602 11.098 -5.984 +ATOM 2858 O HOH 939 19.217 11.188 -2.011 +ATOM 2859 H1 HOH 939 19.941 10.814 -1.509 +ATOM 2860 H2 HOH 939 18.602 11.500 -1.348 +ATOM 2861 O HOH 940 19.217 11.188 1.091 +ATOM 2862 H1 HOH 940 18.736 10.817 0.351 +ATOM 2863 H2 HOH 940 18.569 11.249 1.792 +ATOM 2864 O HOH 941 19.217 11.188 4.193 +ATOM 2865 H1 HOH 941 19.027 11.326 3.265 +ATOM 2866 H2 HOH 941 18.767 11.905 4.639 +ATOM 2867 O HOH 942 19.217 11.188 7.295 +ATOM 2868 H1 HOH 942 19.933 11.042 6.677 +ATOM 2869 H2 HOH 942 18.480 11.463 6.750 +ATOM 2870 O HOH 943 19.217 11.188 10.397 +ATOM 2871 H1 HOH 943 19.869 11.166 9.697 +ATOM 2872 H2 HOH 943 18.647 11.923 10.171 +ATOM 2873 O HOH 944 19.217 11.188 13.499 +ATOM 2874 H1 HOH 944 19.575 11.397 12.637 +ATOM 2875 H2 HOH 944 18.862 10.305 13.404 +ATOM 2876 O HOH 945 19.217 14.290 -14.419 +ATOM 2877 H1 HOH 945 18.531 14.707 -14.940 +ATOM 2878 H2 HOH 945 18.750 13.674 -13.855 +ATOM 2879 O HOH 946 19.217 14.290 -11.317 +ATOM 2880 H1 HOH 946 19.025 15.024 -10.733 +ATOM 2881 H2 HOH 946 18.803 13.536 -10.899 +ATOM 2882 O HOH 947 19.217 14.290 -8.215 +ATOM 2883 H1 HOH 947 18.634 13.776 -8.773 +ATOM 2884 H2 HOH 947 20.071 13.868 -8.306 +ATOM 2885 O HOH 948 19.217 14.290 -5.113 +ATOM 2886 H1 HOH 948 18.886 13.855 -4.328 +ATOM 2887 H2 HOH 948 19.457 13.574 -5.701 +ATOM 2888 O HOH 949 19.217 14.290 -2.011 +ATOM 2889 H1 HOH 949 18.814 15.151 -2.124 +ATOM 2890 H2 HOH 949 19.061 13.841 -2.841 +ATOM 2891 O HOH 950 19.217 14.290 1.091 +ATOM 2892 H1 HOH 950 19.483 14.985 1.693 +ATOM 2893 H2 HOH 950 18.913 13.583 1.660 +ATOM 2894 O HOH 951 19.217 14.290 4.193 +ATOM 2895 H1 HOH 951 18.426 14.667 4.577 +ATOM 2896 H2 HOH 951 19.239 13.392 4.523 +ATOM 2897 O HOH 952 19.217 14.290 7.295 +ATOM 2898 H1 HOH 952 18.645 15.019 7.055 +ATOM 2899 H2 HOH 952 19.856 14.674 7.896 +ATOM 2900 O HOH 953 19.217 14.290 10.397 +ATOM 2901 H1 HOH 953 19.329 14.082 11.325 +ATOM 2902 H2 HOH 953 18.641 15.054 10.390 +ATOM 2903 O HOH 954 19.217 17.392 -14.419 +ATOM 2904 H1 HOH 954 18.398 17.799 -14.701 +ATOM 2905 H2 HOH 954 19.489 17.903 -13.657 +ATOM 2906 O HOH 955 19.217 17.392 -11.317 +ATOM 2907 H1 HOH 955 19.825 18.131 -11.282 +ATOM 2908 H2 HOH 955 19.561 16.769 -10.678 +ATOM 2909 O HOH 956 19.217 17.392 -8.215 +ATOM 2910 H1 HOH 956 19.198 16.687 -7.569 +ATOM 2911 H2 HOH 956 19.722 18.089 -7.795 +ATOM 2912 O HOH 957 19.217 17.392 -5.113 +ATOM 2913 H1 HOH 957 19.560 17.914 -5.839 +ATOM 2914 H2 HOH 957 18.544 17.945 -4.717 +ATOM 2915 O HOH 958 19.217 17.392 -2.011 +ATOM 2916 H1 HOH 958 18.920 16.719 -2.623 +ATOM 2917 H2 HOH 958 19.750 17.982 -2.544 +ATOM 2918 O HOH 959 19.217 17.392 1.091 +ATOM 2919 H1 HOH 959 18.786 17.033 1.866 +ATOM 2920 H2 HOH 959 18.577 17.284 0.388 +ATOM 2921 O HOH 960 19.217 17.392 4.193 +ATOM 2922 H1 HOH 960 20.158 17.243 4.289 +ATOM 2923 H2 HOH 960 19.061 17.338 3.251 +ATOM 2924 O HOH 961 19.217 17.392 7.295 +ATOM 2925 H1 HOH 961 19.899 17.241 7.950 +ATOM 2926 H2 HOH 961 18.982 18.314 7.403 +ATOM 2927 O HOH 962 19.217 17.392 10.397 +ATOM 2928 H1 HOH 962 18.759 17.778 11.144 +ATOM 2929 H2 HOH 962 18.788 17.771 9.630 +ATOM 2930 O HOH 963 19.217 20.494 -8.215 +ATOM 2931 H1 HOH 963 19.241 19.539 -8.264 +ATOM 2932 H2 HOH 963 19.640 20.786 -9.023 +ATOM 2933 O HOH 964 19.217 20.494 -5.113 +ATOM 2934 H1 HOH 964 18.595 21.020 -4.612 +ATOM 2935 H2 HOH 964 20.064 20.672 -4.705 +ATOM 2936 O HOH 965 19.217 20.494 -2.011 +ATOM 2937 H1 HOH 965 19.892 20.906 -2.551 +ATOM 2938 H2 HOH 965 18.542 21.166 -1.917 +ATOM 2939 O HOH 966 19.217 20.494 1.091 +ATOM 2940 H1 HOH 966 18.783 21.143 0.538 +ATOM 2941 H2 HOH 966 19.902 20.124 0.534 +ATOM 2942 O HOH 967 19.217 20.494 4.193 +ATOM 2943 H1 HOH 967 18.570 20.591 3.494 +ATOM 2944 H2 HOH 967 18.700 20.293 4.973 +ATOM 2945 O HOH 968 22.319 -10.526 -2.011 +ATOM 2946 H1 HOH 968 22.694 -11.149 -1.389 +ATOM 2947 H2 HOH 968 22.779 -9.706 -1.835 +ATOM 2948 O HOH 969 22.319 -7.424 -11.317 +ATOM 2949 H1 HOH 969 21.578 -8.025 -11.393 +ATOM 2950 H2 HOH 969 22.274 -7.100 -10.418 +ATOM 2951 O HOH 970 22.319 -7.424 -8.215 +ATOM 2952 H1 HOH 970 21.689 -8.137 -8.109 +ATOM 2953 H2 HOH 970 22.319 -6.976 -7.370 +ATOM 2954 O HOH 971 22.319 -7.424 -5.113 +ATOM 2955 H1 HOH 971 21.816 -6.782 -5.613 +ATOM 2956 H2 HOH 971 23.172 -7.451 -5.547 +ATOM 2957 O HOH 972 22.319 -7.424 -2.011 +ATOM 2958 H1 HOH 972 22.574 -6.612 -1.574 +ATOM 2959 H2 HOH 972 21.484 -7.220 -2.430 +ATOM 2960 O HOH 973 22.319 -7.424 1.091 +ATOM 2961 H1 HOH 973 22.060 -6.631 0.623 +ATOM 2962 H2 HOH 973 22.687 -7.106 1.916 +ATOM 2963 O HOH 974 22.319 -7.424 4.193 +ATOM 2964 H1 HOH 974 21.809 -7.733 3.445 +ATOM 2965 H2 HOH 974 23.033 -8.057 4.274 +ATOM 2966 O HOH 975 22.319 -7.424 7.295 +ATOM 2967 H1 HOH 975 22.333 -6.541 6.928 +ATOM 2968 H2 HOH 975 23.136 -7.822 6.995 +ATOM 2969 O HOH 976 22.319 -4.322 -14.419 +ATOM 2970 H1 HOH 976 21.767 -4.283 -15.200 +ATOM 2971 H2 HOH 976 21.709 -4.492 -13.702 +ATOM 2972 O HOH 977 22.319 -4.322 -11.317 +ATOM 2973 H1 HOH 977 21.863 -5.095 -11.650 +ATOM 2974 H2 HOH 977 21.841 -4.083 -10.524 +ATOM 2975 O HOH 978 22.319 -4.322 -8.215 +ATOM 2976 H1 HOH 978 22.701 -3.722 -8.856 +ATOM 2977 H2 HOH 978 21.921 -3.751 -7.559 +ATOM 2978 O HOH 979 22.319 -4.322 -5.113 +ATOM 2979 H1 HOH 979 21.622 -4.420 -4.465 +ATOM 2980 H2 HOH 979 22.124 -4.983 -5.777 +ATOM 2981 O HOH 980 22.319 -4.322 -2.011 +ATOM 2982 H1 HOH 980 21.437 -4.354 -2.381 +ATOM 2983 H2 HOH 980 22.511 -3.388 -1.928 +ATOM 2984 O HOH 981 22.319 -4.322 1.091 +ATOM 2985 H1 HOH 981 21.691 -3.636 0.866 +ATOM 2986 H2 HOH 981 22.713 -4.571 0.255 +ATOM 2987 O HOH 982 22.319 -4.322 4.193 +ATOM 2988 H1 HOH 982 22.185 -3.635 3.540 +ATOM 2989 H2 HOH 982 21.695 -4.118 4.889 +ATOM 2990 O HOH 983 22.319 -4.322 7.295 +ATOM 2991 H1 HOH 983 21.876 -3.479 7.388 +ATOM 2992 H2 HOH 983 21.651 -4.970 7.518 +ATOM 2993 O HOH 984 22.319 -4.322 10.397 +ATOM 2994 H1 HOH 984 22.842 -3.536 10.551 +ATOM 2995 H2 HOH 984 21.469 -4.126 10.791 +ATOM 2996 O HOH 985 22.319 -1.220 -14.419 +ATOM 2997 H1 HOH 985 21.785 -0.599 -13.924 +ATOM 2998 H2 HOH 985 21.702 -1.893 -14.705 +ATOM 2999 O HOH 986 22.319 -1.220 -11.317 +ATOM 3000 H1 HOH 986 21.730 -1.200 -12.071 +ATOM 3001 H2 HOH 986 22.501 -0.300 -11.128 +ATOM 3002 O HOH 987 22.319 -1.220 -8.215 +ATOM 3003 H1 HOH 987 21.654 -1.773 -7.805 +ATOM 3004 H2 HOH 987 22.399 -0.467 -7.630 +ATOM 3005 O HOH 988 22.319 -1.220 -5.113 +ATOM 3006 H1 HOH 988 22.553 -0.630 -5.830 +ATOM 3007 H2 HOH 988 21.608 -1.755 -5.465 +ATOM 3008 O HOH 989 22.319 -1.220 -2.011 +ATOM 3009 H1 HOH 989 21.729 -0.706 -1.460 +ATOM 3010 H2 HOH 989 21.748 -1.624 -2.664 +ATOM 3011 O HOH 990 22.319 -1.220 1.091 +ATOM 3012 H1 HOH 990 22.189 -0.997 0.170 +ATOM 3013 H2 HOH 990 21.484 -1.012 1.508 +ATOM 3014 O HOH 991 22.319 -1.220 4.193 +ATOM 3015 H1 HOH 991 21.574 -1.783 4.403 +ATOM 3016 H2 HOH 991 22.585 -1.492 3.315 +ATOM 3017 O HOH 992 22.319 -1.220 7.295 +ATOM 3018 H1 HOH 992 23.154 -1.463 7.696 +ATOM 3019 H2 HOH 992 21.778 -2.006 7.373 +ATOM 3020 O HOH 993 22.319 -1.220 10.397 +ATOM 3021 H1 HOH 993 22.995 -0.562 10.235 +ATOM 3022 H2 HOH 993 22.333 -1.776 9.618 +ATOM 3023 O HOH 994 22.319 1.882 -14.419 +ATOM 3024 H1 HOH 994 22.144 1.074 -14.902 +ATOM 3025 H2 HOH 994 21.925 2.571 -14.953 +ATOM 3026 O HOH 995 22.319 1.882 -11.317 +ATOM 3027 H1 HOH 995 22.924 2.349 -11.894 +ATOM 3028 H2 HOH 995 22.305 2.401 -10.513 +ATOM 3029 O HOH 996 22.319 1.882 -8.215 +ATOM 3030 H1 HOH 996 22.302 2.773 -8.565 +ATOM 3031 H2 HOH 996 22.357 1.321 -8.989 +ATOM 3032 O HOH 997 22.319 1.882 -5.113 +ATOM 3033 H1 HOH 997 22.301 1.024 -4.690 +ATOM 3034 H2 HOH 997 21.682 1.813 -5.823 +ATOM 3035 O HOH 998 22.319 1.882 -2.011 +ATOM 3036 H1 HOH 998 21.846 1.252 -2.553 +ATOM 3037 H2 HOH 998 23.105 1.414 -1.730 +ATOM 3038 O HOH 999 22.319 1.882 1.091 +ATOM 3039 H1 HOH 999 21.949 2.388 0.368 +ATOM 3040 H2 HOH 999 22.923 1.269 0.671 +ATOM 3041 O HOH 1000 22.319 1.882 4.193 +ATOM 3042 H1 HOH 1000 22.606 1.682 5.084 +ATOM 3043 H2 HOH 1000 22.672 1.168 3.662 +ATOM 3044 O HOH 1001 22.319 1.882 7.295 +ATOM 3045 H1 HOH 1001 22.251 2.592 6.657 +ATOM 3046 H2 HOH 1001 21.902 1.134 6.867 +ATOM 3047 O HOH 1002 22.319 1.882 10.397 +ATOM 3048 H1 HOH 1002 22.275 2.762 10.024 +ATOM 3049 H2 HOH 1002 21.730 1.911 11.150 +ATOM 3050 O HOH 1003 22.319 4.984 -17.521 +ATOM 3051 H1 HOH 1003 21.824 4.603 -18.246 +ATOM 3052 H2 HOH 1003 22.947 4.304 -17.276 +ATOM 3053 O HOH 1004 22.319 4.984 -14.419 +ATOM 3054 H1 HOH 1004 22.985 5.641 -14.623 +ATOM 3055 H2 HOH 1004 21.537 5.283 -14.882 +ATOM 3056 O HOH 1005 22.319 4.984 -11.317 +ATOM 3057 H1 HOH 1005 22.006 4.956 -10.413 +ATOM 3058 H2 HOH 1005 21.627 4.561 -11.825 +ATOM 3059 O HOH 1006 22.319 4.984 -8.215 +ATOM 3060 H1 HOH 1006 22.516 4.306 -8.861 +ATOM 3061 H2 HOH 1006 21.708 4.567 -7.608 +ATOM 3062 O HOH 1007 22.319 4.984 -5.113 +ATOM 3063 H1 HOH 1007 21.545 4.800 -5.645 +ATOM 3064 H2 HOH 1007 23.038 4.563 -5.583 +ATOM 3065 O HOH 1008 22.319 4.984 -2.011 +ATOM 3066 H1 HOH 1008 22.986 4.716 -1.379 +ATOM 3067 H2 HOH 1008 21.695 4.258 -2.023 +ATOM 3068 O HOH 1009 22.319 4.984 1.091 +ATOM 3069 H1 HOH 1009 22.890 5.456 1.697 +ATOM 3070 H2 HOH 1009 21.519 5.508 1.058 +ATOM 3071 O HOH 1010 22.319 4.984 4.193 +ATOM 3072 H1 HOH 1010 23.196 5.268 4.450 +ATOM 3073 H2 HOH 1010 21.797 5.065 4.991 +ATOM 3074 O HOH 1011 22.319 4.984 7.295 +ATOM 3075 H1 HOH 1011 21.948 5.111 8.168 +ATOM 3076 H2 HOH 1011 22.352 4.034 7.185 +ATOM 3077 O HOH 1012 22.319 4.984 10.397 +ATOM 3078 H1 HOH 1012 21.802 4.325 9.934 +ATOM 3079 H2 HOH 1012 22.395 5.709 9.777 +ATOM 3080 O HOH 1013 22.319 4.984 13.499 +ATOM 3081 H1 HOH 1013 22.881 4.285 13.167 +ATOM 3082 H2 HOH 1013 22.005 5.433 12.715 +ATOM 3083 O HOH 1014 22.319 8.086 -14.419 +ATOM 3084 H1 HOH 1014 21.910 8.943 -14.534 +ATOM 3085 H2 HOH 1014 21.818 7.673 -13.716 +ATOM 3086 O HOH 1015 22.319 8.086 -11.317 +ATOM 3087 H1 HOH 1015 22.196 7.658 -12.164 +ATOM 3088 H2 HOH 1015 23.046 8.693 -11.459 +ATOM 3089 O HOH 1016 22.319 8.086 -8.215 +ATOM 3090 H1 HOH 1016 21.686 7.514 -7.782 +ATOM 3091 H2 HOH 1016 21.814 8.862 -8.459 +ATOM 3092 O HOH 1017 22.319 8.086 -5.113 +ATOM 3093 H1 HOH 1017 22.810 7.875 -5.907 +ATOM 3094 H2 HOH 1017 22.530 7.378 -4.505 +ATOM 3095 O HOH 1018 22.319 8.086 -2.011 +ATOM 3096 H1 HOH 1018 22.091 8.831 -2.567 +ATOM 3097 H2 HOH 1018 21.477 7.708 -1.758 +ATOM 3098 O HOH 1019 22.319 8.086 1.091 +ATOM 3099 H1 HOH 1019 22.542 8.982 0.840 +ATOM 3100 H2 HOH 1019 23.089 7.771 1.564 +ATOM 3101 O HOH 1020 22.319 8.086 4.193 +ATOM 3102 H1 HOH 1020 22.328 8.854 4.764 +ATOM 3103 H2 HOH 1020 23.229 7.788 4.178 +ATOM 3104 O HOH 1021 22.319 8.086 7.295 +ATOM 3105 H1 HOH 1021 22.832 8.667 6.734 +ATOM 3106 H2 HOH 1021 21.411 8.351 7.150 +ATOM 3107 O HOH 1022 22.319 8.086 10.397 +ATOM 3108 H1 HOH 1022 21.558 7.593 10.093 +ATOM 3109 H2 HOH 1022 22.792 7.474 10.961 +ATOM 3110 O HOH 1023 22.319 11.188 -14.419 +ATOM 3111 H1 HOH 1023 22.151 11.422 -15.332 +ATOM 3112 H2 HOH 1023 21.458 10.964 -14.066 +ATOM 3113 O HOH 1024 22.319 11.188 -11.317 +ATOM 3114 H1 HOH 1024 21.669 11.184 -12.020 +ATOM 3115 H2 HOH 1024 21.939 11.750 -10.642 +ATOM 3116 O HOH 1025 22.319 11.188 -8.215 +ATOM 3117 H1 HOH 1025 22.570 10.790 -9.048 +ATOM 3118 H2 HOH 1025 21.653 11.834 -8.449 +ATOM 3119 O HOH 1026 22.319 11.188 -5.113 +ATOM 3120 H1 HOH 1026 22.261 10.816 -5.993 +ATOM 3121 H2 HOH 1026 22.746 10.508 -4.593 +ATOM 3122 O HOH 1027 22.319 11.188 -2.011 +ATOM 3123 H1 HOH 1027 21.740 11.731 -1.476 +ATOM 3124 H2 HOH 1027 22.206 11.522 -2.901 +ATOM 3125 O HOH 1028 22.319 11.188 1.091 +ATOM 3126 H1 HOH 1028 23.038 11.814 1.175 +ATOM 3127 H2 HOH 1028 22.201 11.084 0.147 +ATOM 3128 O HOH 1029 22.319 11.188 4.193 +ATOM 3129 H1 HOH 1029 23.178 10.768 4.157 +ATOM 3130 H2 HOH 1029 22.396 11.830 4.899 +ATOM 3131 O HOH 1030 22.319 11.188 7.295 +ATOM 3132 H1 HOH 1030 21.607 11.180 7.934 +ATOM 3133 H2 HOH 1030 22.916 11.866 7.611 +ATOM 3134 O HOH 1031 22.319 11.188 10.397 +ATOM 3135 H1 HOH 1031 22.508 10.368 10.853 +ATOM 3136 H2 HOH 1031 23.070 11.319 9.818 +ATOM 3137 O HOH 1032 22.319 14.290 -14.419 +ATOM 3138 H1 HOH 1032 22.897 14.116 -15.162 +ATOM 3139 H2 HOH 1032 22.383 15.236 -14.289 +ATOM 3140 O HOH 1033 22.319 14.290 -11.317 +ATOM 3141 H1 HOH 1033 23.071 14.787 -11.640 +ATOM 3142 H2 HOH 1033 22.462 13.401 -11.642 +ATOM 3143 O HOH 1034 22.319 14.290 -8.215 +ATOM 3144 H1 HOH 1034 21.374 14.361 -8.082 +ATOM 3145 H2 HOH 1034 22.527 14.987 -8.837 +ATOM 3146 O HOH 1035 22.319 14.290 -5.113 +ATOM 3147 H1 HOH 1035 21.618 13.647 -5.215 +ATOM 3148 H2 HOH 1035 22.291 14.806 -5.919 +ATOM 3149 O HOH 1036 22.319 14.290 -2.011 +ATOM 3150 H1 HOH 1036 22.703 15.102 -1.678 +ATOM 3151 H2 HOH 1036 21.521 14.568 -2.460 +ATOM 3152 O HOH 1037 22.319 14.290 1.091 +ATOM 3153 H1 HOH 1037 21.702 15.004 0.929 +ATOM 3154 H2 HOH 1037 23.067 14.486 0.526 +ATOM 3155 O HOH 1038 22.319 14.290 4.193 +ATOM 3156 H1 HOH 1038 21.559 13.815 4.527 +ATOM 3157 H2 HOH 1038 23.032 13.652 4.221 +ATOM 3158 O HOH 1039 22.319 14.290 7.295 +ATOM 3159 H1 HOH 1039 22.047 13.985 8.160 +ATOM 3160 H2 HOH 1039 22.989 14.950 7.474 +ATOM 3161 O HOH 1040 22.319 14.290 10.397 +ATOM 3162 H1 HOH 1040 22.104 14.428 9.475 +ATOM 3163 H2 HOH 1040 23.138 13.795 10.381 +ATOM 3164 O HOH 1041 22.319 17.392 -11.317 +ATOM 3165 H1 HOH 1041 21.697 17.179 -12.012 +ATOM 3166 H2 HOH 1041 21.796 17.850 -10.659 +ATOM 3167 O HOH 1042 22.319 17.392 -8.215 +ATOM 3168 H1 HOH 1042 21.531 16.855 -8.141 +ATOM 3169 H2 HOH 1042 22.245 18.027 -7.502 +ATOM 3170 O HOH 1043 22.319 17.392 -5.113 +ATOM 3171 H1 HOH 1043 21.725 16.706 -4.810 +ATOM 3172 H2 HOH 1043 22.534 17.890 -4.324 +ATOM 3173 O HOH 1044 22.319 17.392 -2.011 +ATOM 3174 H1 HOH 1044 21.788 17.658 -2.761 +ATOM 3175 H2 HOH 1044 21.711 17.401 -1.272 +ATOM 3176 O HOH 1045 22.319 17.392 1.091 +ATOM 3177 H1 HOH 1045 22.936 16.855 1.588 +ATOM 3178 H2 HOH 1045 22.594 17.293 0.180 +ATOM 3179 O HOH 1046 22.319 17.392 4.193 +ATOM 3180 H1 HOH 1046 22.860 18.127 4.482 +ATOM 3181 H2 HOH 1046 21.476 17.531 4.625 +ATOM 3182 O HOH 1047 22.319 17.392 7.295 +ATOM 3183 H1 HOH 1047 21.551 17.866 6.977 +ATOM 3184 H2 HOH 1047 23.026 17.660 6.709 +ATOM 3185 O HOH 1048 22.319 20.494 -2.011 +ATOM 3186 H1 HOH 1048 22.172 21.261 -2.565 +ATOM 3187 H2 HOH 1048 21.975 20.748 -1.155 +ATOM 3188 O HOH 1049 25.421 -7.424 -2.011 +ATOM 3189 H1 HOH 1049 24.706 -7.986 -2.308 +ATOM 3190 H2 HOH 1049 25.750 -7.852 -1.220 +ATOM 3191 O HOH 1050 25.421 -4.322 -8.215 +ATOM 3192 H1 HOH 1050 26.052 -5.026 -8.365 +ATOM 3193 H2 HOH 1050 25.805 -3.802 -7.510 +ATOM 3194 O HOH 1051 25.421 -4.322 -5.113 +ATOM 3195 H1 HOH 1051 25.965 -4.465 -5.888 +ATOM 3196 H2 HOH 1051 24.527 -4.286 -5.451 +ATOM 3197 O HOH 1052 25.421 -4.322 -2.011 +ATOM 3198 H1 HOH 1052 25.842 -5.112 -2.350 +ATOM 3199 H2 HOH 1052 24.702 -4.646 -1.469 +ATOM 3200 O HOH 1053 25.421 -4.322 1.091 +ATOM 3201 H1 HOH 1053 24.875 -3.809 0.496 +ATOM 3202 H2 HOH 1053 26.024 -4.794 0.517 +ATOM 3203 O HOH 1054 25.421 -4.322 4.193 +ATOM 3204 H1 HOH 1054 26.269 -4.698 4.431 +ATOM 3205 H2 HOH 1054 25.337 -3.549 4.750 +ATOM 3206 O HOH 1055 25.421 -1.220 -11.317 +ATOM 3207 H1 HOH 1055 25.981 -1.985 -11.189 +ATOM 3208 H2 HOH 1055 25.572 -0.963 -12.227 +ATOM 3209 O HOH 1056 25.421 -1.220 -8.215 +ATOM 3210 H1 HOH 1056 25.583 -1.988 -7.668 +ATOM 3211 H2 HOH 1056 26.003 -1.334 -8.967 +ATOM 3212 O HOH 1057 25.421 -1.220 -5.113 +ATOM 3213 H1 HOH 1057 24.876 -1.713 -4.500 +ATOM 3214 H2 HOH 1057 24.803 -0.864 -5.751 +ATOM 3215 O HOH 1058 25.421 -1.220 -2.011 +ATOM 3216 H1 HOH 1058 24.813 -1.772 -1.520 +ATOM 3217 H2 HOH 1058 24.937 -0.971 -2.798 +ATOM 3218 O HOH 1059 25.421 -1.220 1.091 +ATOM 3219 H1 HOH 1059 26.086 -1.244 1.779 +ATOM 3220 H2 HOH 1059 24.981 -2.067 1.154 +ATOM 3221 O HOH 1060 25.421 -1.220 4.193 +ATOM 3222 H1 HOH 1060 26.116 -0.756 4.660 +ATOM 3223 H2 HOH 1060 24.732 -0.566 4.076 +ATOM 3224 O HOH 1061 25.421 -1.220 7.295 +ATOM 3225 H1 HOH 1061 25.994 -1.463 8.023 +ATOM 3226 H2 HOH 1061 25.460 -1.968 6.699 +ATOM 3227 O HOH 1062 25.421 1.882 -11.317 +ATOM 3228 H1 HOH 1062 25.490 1.560 -12.216 +ATOM 3229 H2 HOH 1062 24.875 2.665 -11.384 +ATOM 3230 O HOH 1063 25.421 1.882 -8.215 +ATOM 3231 H1 HOH 1063 25.434 2.834 -8.314 +ATOM 3232 H2 HOH 1063 24.780 1.582 -8.859 +ATOM 3233 O HOH 1064 25.421 1.882 -5.113 +ATOM 3234 H1 HOH 1064 25.777 2.404 -4.394 +ATOM 3235 H2 HOH 1064 25.086 1.091 -4.692 +ATOM 3236 O HOH 1065 25.421 1.882 -2.011 +ATOM 3237 H1 HOH 1065 25.883 2.190 -2.791 +ATOM 3238 H2 HOH 1065 24.884 1.153 -2.322 +ATOM 3239 O HOH 1066 25.421 1.882 1.091 +ATOM 3240 H1 HOH 1066 25.310 1.245 0.385 +ATOM 3241 H2 HOH 1066 24.659 1.751 1.655 +ATOM 3242 O HOH 1067 25.421 1.882 4.193 +ATOM 3243 H1 HOH 1067 25.480 1.170 4.830 +ATOM 3244 H2 HOH 1067 24.502 2.146 4.213 +ATOM 3245 O HOH 1068 25.421 1.882 7.295 +ATOM 3246 H1 HOH 1068 25.606 2.758 6.956 +ATOM 3247 H2 HOH 1068 24.484 1.892 7.490 +ATOM 3248 O HOH 1069 25.421 4.984 -14.419 +ATOM 3249 H1 HOH 1069 25.859 4.412 -13.789 +ATOM 3250 H2 HOH 1069 24.604 4.532 -14.626 +ATOM 3251 O HOH 1070 25.421 4.984 -11.317 +ATOM 3252 H1 HOH 1070 25.013 4.175 -11.010 +ATOM 3253 H2 HOH 1070 25.991 5.254 -10.598 +ATOM 3254 O HOH 1071 25.421 4.984 -8.215 +ATOM 3255 H1 HOH 1071 26.176 4.672 -7.717 +ATOM 3256 H2 HOH 1071 25.182 4.246 -8.776 +ATOM 3257 O HOH 1072 25.421 4.984 -5.113 +ATOM 3258 H1 HOH 1072 25.914 4.441 -5.728 +ATOM 3259 H2 HOH 1072 25.551 4.563 -4.264 +ATOM 3260 O HOH 1073 25.421 4.984 -2.011 +ATOM 3261 H1 HOH 1073 26.193 4.471 -2.252 +ATOM 3262 H2 HOH 1073 25.071 5.296 -2.845 +ATOM 3263 O HOH 1074 25.421 4.984 1.091 +ATOM 3264 H1 HOH 1074 25.752 4.109 0.888 +ATOM 3265 H2 HOH 1074 26.103 5.377 1.636 +ATOM 3266 O HOH 1075 25.421 4.984 4.193 +ATOM 3267 H1 HOH 1075 26.130 4.423 3.878 +ATOM 3268 H2 HOH 1075 25.866 5.751 4.555 +ATOM 3269 O HOH 1076 25.421 4.984 7.295 +ATOM 3270 H1 HOH 1076 25.995 4.976 6.530 +ATOM 3271 H2 HOH 1076 25.990 5.247 8.019 +ATOM 3272 O HOH 1077 25.421 4.984 10.397 +ATOM 3273 H1 HOH 1077 26.055 5.536 9.939 +ATOM 3274 H2 HOH 1077 24.709 4.865 9.769 +ATOM 3275 O HOH 1078 25.421 8.086 -11.317 +ATOM 3276 H1 HOH 1078 25.115 8.760 -11.924 +ATOM 3277 H2 HOH 1078 25.693 8.570 -10.538 +ATOM 3278 O HOH 1079 25.421 8.086 -8.215 +ATOM 3279 H1 HOH 1079 24.775 7.727 -8.822 +ATOM 3280 H2 HOH 1079 26.068 7.388 -8.113 +ATOM 3281 O HOH 1080 25.421 8.086 -5.113 +ATOM 3282 H1 HOH 1080 24.502 8.194 -4.870 +ATOM 3283 H2 HOH 1080 25.742 8.979 -5.240 +ATOM 3284 O HOH 1081 25.421 8.086 -2.011 +ATOM 3285 H1 HOH 1081 26.133 7.451 -1.940 +ATOM 3286 H2 HOH 1081 25.552 8.499 -2.865 +ATOM 3287 O HOH 1082 25.421 8.086 1.091 +ATOM 3288 H1 HOH 1082 26.238 7.756 1.465 +ATOM 3289 H2 HOH 1082 25.694 8.789 0.502 +ATOM 3290 O HOH 1083 25.421 8.086 4.193 +ATOM 3291 H1 HOH 1083 24.646 7.589 3.933 +ATOM 3292 H2 HOH 1083 25.147 9.001 4.144 +ATOM 3293 O HOH 1084 25.421 8.086 7.295 +ATOM 3294 H1 HOH 1084 26.084 7.411 7.439 +ATOM 3295 H2 HOH 1084 24.685 7.820 7.846 +ATOM 3296 O HOH 1085 25.421 11.188 -11.317 +ATOM 3297 H1 HOH 1085 25.880 10.632 -11.946 +ATOM 3298 H2 HOH 1085 25.637 10.813 -10.463 +ATOM 3299 O HOH 1086 25.421 11.188 -8.215 +ATOM 3300 H1 HOH 1086 26.178 10.695 -8.531 +ATOM 3301 H2 HOH 1086 24.984 10.594 -7.606 +ATOM 3302 O HOH 1087 25.421 11.188 -5.113 +ATOM 3303 H1 HOH 1087 26.226 11.703 -5.058 +ATOM 3304 H2 HOH 1087 25.180 11.219 -6.039 +ATOM 3305 O HOH 1088 25.421 11.188 -2.011 +ATOM 3306 H1 HOH 1088 25.157 10.396 -2.478 +ATOM 3307 H2 HOH 1088 26.297 10.991 -1.680 +ATOM 3308 O HOH 1089 25.421 11.188 1.091 +ATOM 3309 H1 HOH 1089 26.050 11.567 1.705 +ATOM 3310 H2 HOH 1089 25.906 10.489 0.653 +ATOM 3311 O HOH 1090 25.421 11.188 4.193 +ATOM 3312 H1 HOH 1090 24.713 10.710 4.623 +ATOM 3313 H2 HOH 1090 25.620 11.910 4.789 +ATOM 3314 O HOH 1091 25.421 11.188 7.295 +ATOM 3315 H1 HOH 1091 25.778 10.300 7.272 +ATOM 3316 H2 HOH 1091 24.863 11.243 6.520 +ATOM 3317 O HOH 1092 25.421 14.290 -8.215 +ATOM 3318 H1 HOH 1092 25.796 14.837 -7.525 +ATOM 3319 H2 HOH 1092 24.662 13.875 -7.806 +ATOM 3320 O HOH 1093 25.421 14.290 -5.113 +ATOM 3321 H1 HOH 1093 24.674 14.454 -4.537 +ATOM 3322 H2 HOH 1093 25.430 13.340 -5.231 +ATOM 3323 O HOH 1094 25.421 14.290 -2.011 +ATOM 3324 H1 HOH 1094 26.273 14.723 -2.071 +ATOM 3325 H2 HOH 1094 25.194 14.079 -2.916 +ATOM 3326 O HOH 1095 25.421 14.290 1.091 +ATOM 3327 H1 HOH 1095 25.221 13.664 1.786 +ATOM 3328 H2 HOH 1095 24.710 14.183 0.460 +ATOM 3329 O HOH 1096 25.421 14.290 4.193 +ATOM 3330 H1 HOH 1096 25.188 14.581 5.075 +ATOM 3331 H2 HOH 1096 26.162 13.699 4.324 +ATOM 3332 O HOH 1097 25.421 17.392 -2.011 +ATOM 3333 H1 HOH 1097 25.964 17.957 -2.561 +ATOM 3334 H2 HOH 1097 26.046 16.828 -1.557 +ATOM 3335 O HOH 1098 28.523 -1.220 -5.113 +ATOM 3336 H1 HOH 1098 29.208 -1.241 -4.445 +ATOM 3337 H2 HOH 1098 28.173 -2.111 -5.125 +ATOM 3338 O HOH 1099 28.523 -1.220 -2.011 +ATOM 3339 H1 HOH 1099 28.430 -0.467 -1.427 +ATOM 3340 H2 HOH 1099 28.763 -1.944 -1.433 +ATOM 3341 O HOH 1100 28.523 -1.220 1.091 +ATOM 3342 H1 HOH 1100 28.373 -0.386 0.647 +ATOM 3343 H2 HOH 1100 28.501 -1.873 0.391 +ATOM 3344 O HOH 1101 28.523 1.882 -8.215 +ATOM 3345 H1 HOH 1101 27.893 1.224 -7.922 +ATOM 3346 H2 HOH 1101 28.670 1.678 -9.139 +ATOM 3347 O HOH 1102 28.523 1.882 -5.113 +ATOM 3348 H1 HOH 1102 29.265 2.159 -5.650 +ATOM 3349 H2 HOH 1102 28.201 2.691 -4.717 +ATOM 3350 O HOH 1103 28.523 1.882 -2.011 +ATOM 3351 H1 HOH 1103 27.899 1.161 -1.932 +ATOM 3352 H2 HOH 1103 28.261 2.340 -2.809 +ATOM 3353 O HOH 1104 28.523 1.882 1.091 +ATOM 3354 H1 HOH 1104 28.631 1.188 0.441 +ATOM 3355 H2 HOH 1104 29.400 2.251 1.195 +ATOM 3356 O HOH 1105 28.523 1.882 4.193 +ATOM 3357 H1 HOH 1105 28.142 2.455 3.528 +ATOM 3358 H2 HOH 1105 27.920 1.141 4.247 +ATOM 3359 O HOH 1106 28.523 4.984 -8.215 +ATOM 3360 H1 HOH 1106 28.189 4.243 -7.710 +ATOM 3361 H2 HOH 1106 29.434 4.756 -8.402 +ATOM 3362 O HOH 1107 28.523 4.984 -5.113 +ATOM 3363 H1 HOH 1107 27.954 4.509 -5.718 +ATOM 3364 H2 HOH 1107 29.395 4.921 -5.504 +ATOM 3365 O HOH 1108 28.523 4.984 -2.011 +ATOM 3366 H1 HOH 1108 28.756 5.229 -1.116 +ATOM 3367 H2 HOH 1108 29.120 5.491 -2.561 +ATOM 3368 O HOH 1109 28.523 4.984 1.091 +ATOM 3369 H1 HOH 1109 28.099 4.521 1.813 +ATOM 3370 H2 HOH 1109 28.340 4.447 0.320 +ATOM 3371 O HOH 1110 28.523 4.984 4.193 +ATOM 3372 H1 HOH 1110 28.737 5.356 5.049 +ATOM 3373 H2 HOH 1110 27.567 4.974 4.168 +ATOM 3374 O HOH 1111 28.523 8.086 -8.215 +ATOM 3375 H1 HOH 1111 28.711 7.495 -7.486 +ATOM 3376 H2 HOH 1111 27.840 7.641 -8.715 +ATOM 3377 O HOH 1112 28.523 8.086 -5.113 +ATOM 3378 H1 HOH 1112 28.841 8.732 -5.744 +ATOM 3379 H2 HOH 1112 28.020 7.465 -5.639 +ATOM 3380 O HOH 1113 28.523 8.086 -2.011 +ATOM 3381 H1 HOH 1113 27.937 8.837 -1.925 +ATOM 3382 H2 HOH 1113 29.149 8.347 -2.687 +ATOM 3383 O HOH 1114 28.523 8.086 1.091 +ATOM 3384 H1 HOH 1114 27.878 8.182 0.391 +ATOM 3385 H2 HOH 1114 28.748 8.984 1.335 +ATOM 3386 O HOH 1115 28.523 8.086 4.193 +ATOM 3387 H1 HOH 1115 29.191 8.396 4.805 +ATOM 3388 H2 HOH 1115 28.990 7.975 3.365 +ATOM 3389 O HOH 1116 28.523 11.188 -5.113 +ATOM 3390 H1 HOH 1116 27.826 11.833 -4.992 +ATOM 3391 H2 HOH 1116 29.317 11.711 -5.228 +ATOM 3392 O HOH 1117 28.523 11.188 -2.011 +ATOM 3393 H1 HOH 1117 29.317 11.192 -1.476 +ATOM 3394 H2 HOH 1117 28.835 11.028 -2.902 +ATOM 3395 O HOH 1118 28.523 11.188 1.091 +ATOM 3396 H1 HOH 1118 28.107 12.033 0.921 +ATOM 3397 H2 HOH 1118 29.115 11.059 0.350 diff --git a/tests/test1/nc28/lig_w.top b/tests/test1/nc28/lig_w.top new file mode 100644 index 0000000..8d4e734 --- /dev/null +++ b/tests/test1/nc28/lig_w.top @@ -0,0 +1,6399 @@ +Q topology file +TITLE lig_w +DATE 20190124 +VERSION 6.01 +LIB_FILES lig.lib;qoplsaa.lib +FORCEFIELD Q-OPLSAA +FF_TYPE 2 +PRM_FILE qoplsaa.prm +END of header + 3397 46 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) + 14.157 4.397 -0.972 12.973 3.895 -1.402 + 12.074 4.946 -1.543 12.746 6.108 -1.192 + 12.105 7.355 -1.227 10.756 7.400 -1.631 + 10.052 6.221 -1.995 10.729 4.976 -1.946 + 8.695 6.291 -2.397 8.016 7.299 -2.088 + 8.149 5.289 -3.141 6.874 5.218 -3.607 + 6.681 4.675 -4.889 5.389 4.539 -5.442 + 4.282 4.952 -4.668 4.442 5.486 -3.370 + 5.749 5.607 -2.852 3.319 5.883 -2.605 + 3.444 6.326 -1.440 5.210 3.999 -6.738 + 4.072 3.873 -7.244 14.042 5.744 -0.844 + 14.950 6.527 -0.489 12.725 2.689 -1.627 + 15.341 3.637 -0.718 15.683 3.612 0.718 + 16.878 4.182 1.197 17.169 4.142 2.522 + 16.348 3.567 3.435 15.143 2.982 3.016 + 14.817 3.008 1.650 12.602 8.209 -0.968 + 10.285 8.306 -1.659 10.256 4.105 -2.193 + 8.744 4.571 -3.405 7.497 4.379 -5.429 + 3.340 4.859 -5.056 5.887 5.978 -1.910 + 15.207 2.606 -1.054 16.159 4.068 -1.300 + 17.529 4.630 0.551 16.606 3.559 4.422 + 14.515 2.546 3.691 13.944 2.586 1.333 + 2.153 5.803 -3.060 6.186 3.623 -7.431 + -8.701 -1.220 -5.113 -7.921 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3390 13 3389 3391 13 3390 3391 14 3392 3393 13 + 3392 3394 13 3393 3394 14 3395 3396 13 3395 3397 13 3396 3397 14 + 14 = No. of bond codes. Parameters: + 1 980.000 1.3350 + 2 674.000 1.4490 + 3 800.000 1.4900 + 4 1140.000 1.2290 + 5 938.000 1.4000 + 6 734.000 1.0800 + 7 720.000 1.4040 + 8 868.000 1.0100 + 9 1312.000 1.2500 + 10 634.000 1.5100 + 11 680.000 1.0900 + 12 966.000 1.3390 + 13 1106.000 0.9570 + 14 0.000 1.5183 + 1196 79 = No. of angles, no. of solute angles. i - j - k - icode: (3 per line) + 2 1 22 1 2 1 25 2 1 2 3 3 + 1 2 24 4 22 1 25 2 1 22 4 3 + 1 22 23 4 1 25 26 5 1 25 39 6 + 1 25 40 6 3 2 24 7 2 3 4 8 + 2 3 8 8 4 3 8 9 3 4 5 9 + 3 4 22 8 3 8 7 9 3 8 34 10 + 5 4 22 8 4 5 6 9 4 5 32 10 + 4 22 23 7 6 5 32 10 5 6 7 9 + 5 6 33 10 7 6 33 10 6 7 8 9 + 6 7 9 8 8 7 9 8 7 8 34 10 + 7 9 10 7 7 9 11 3 10 9 11 4 + 9 11 12 11 9 11 35 12 12 11 35 13 + 11 12 13 14 11 12 17 14 13 12 17 9 + 12 13 14 9 12 13 36 10 12 17 16 9 + 12 17 38 10 14 13 36 10 13 14 15 9 + 13 14 20 8 15 14 20 8 14 15 16 9 + 14 15 37 10 14 20 21 7 14 20 46 7 + 16 15 37 10 15 16 17 9 15 16 18 8 + 17 16 18 8 16 17 38 10 16 18 19 7 + 16 18 45 7 19 18 45 15 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1935 1934 1936 21 1938 1937 1939 21 1941 1940 1942 21 + 1944 1943 1945 21 1947 1946 1948 21 1950 1949 1951 21 + 1953 1952 1954 21 1956 1955 1957 21 1959 1958 1960 21 + 1962 1961 1963 21 1965 1964 1966 21 1968 1967 1969 21 + 1971 1970 1972 21 1974 1973 1975 21 1977 1976 1978 21 + 1980 1979 1981 21 1983 1982 1984 21 1986 1985 1987 21 + 1989 1988 1990 21 1992 1991 1993 21 1995 1994 1996 21 + 1998 1997 1999 21 2001 2000 2002 21 2004 2003 2005 21 + 2007 2006 2008 21 2010 2009 2011 21 2013 2012 2014 21 + 2016 2015 2017 21 2019 2018 2020 21 2022 2021 2023 21 + 2025 2024 2026 21 2028 2027 2029 21 2031 2030 2032 21 + 2034 2033 2035 21 2037 2036 2038 21 2040 2039 2041 21 + 2043 2042 2044 21 2046 2045 2047 21 2049 2048 2050 21 + 2052 2051 2053 21 2055 2054 2056 21 2058 2057 2059 21 + 2061 2060 2062 21 2064 2063 2065 21 2067 2066 2068 21 + 2070 2069 2071 21 2073 2072 2074 21 2076 2075 2077 21 + 2079 2078 2080 21 2082 2081 2083 21 2085 2084 2086 21 + 2088 2087 2089 21 2091 2090 2092 21 2094 2093 2095 21 + 2097 2096 2098 21 2100 2099 2101 21 2103 2102 2104 21 + 2106 2105 2107 21 2109 2108 2110 21 2112 2111 2113 21 + 2115 2114 2116 21 2118 2117 2119 21 2121 2120 2122 21 + 2124 2123 2125 21 2127 2126 2128 21 2130 2129 2131 21 + 2133 2132 2134 21 2136 2135 2137 21 2139 2138 2140 21 + 2142 2141 2143 21 2145 2144 2146 21 2148 2147 2149 21 + 2151 2150 2152 21 2154 2153 2155 21 2157 2156 2158 21 + 2160 2159 2161 21 2163 2162 2164 21 2166 2165 2167 21 + 2169 2168 2170 21 2172 2171 2173 21 2175 2174 2176 21 + 2178 2177 2179 21 2181 2180 2182 21 2184 2183 2185 21 + 2187 2186 2188 21 2190 2189 2191 21 2193 2192 2194 21 + 2196 2195 2197 21 2199 2198 2200 21 2202 2201 2203 21 + 2205 2204 2206 21 2208 2207 2209 21 2211 2210 2212 21 + 2214 2213 2215 21 2217 2216 2218 21 2220 2219 2221 21 + 2223 2222 2224 21 2226 2225 2227 21 2229 2228 2230 21 + 2232 2231 2233 21 2235 2234 2236 21 2238 2237 2239 21 + 2241 2240 2242 21 2244 2243 2245 21 2247 2246 2248 21 + 2250 2249 2251 21 2253 2252 2254 21 2256 2255 2257 21 + 2259 2258 2260 21 2262 2261 2263 21 2265 2264 2266 21 + 2268 2267 2269 21 2271 2270 2272 21 2274 2273 2275 21 + 2277 2276 2278 21 2280 2279 2281 21 2283 2282 2284 21 + 2286 2285 2287 21 2289 2288 2290 21 2292 2291 2293 21 + 2295 2294 2296 21 2298 2297 2299 21 2301 2300 2302 21 + 2304 2303 2305 21 2307 2306 2308 21 2310 2309 2311 21 + 2313 2312 2314 21 2316 2315 2317 21 2319 2318 2320 21 + 2322 2321 2323 21 2325 2324 2326 21 2328 2327 2329 21 + 2331 2330 2332 21 2334 2333 2335 21 2337 2336 2338 21 + 2340 2339 2341 21 2343 2342 2344 21 2346 2345 2347 21 + 2349 2348 2350 21 2352 2351 2353 21 2355 2354 2356 21 + 2358 2357 2359 21 2361 2360 2362 21 2364 2363 2365 21 + 2367 2366 2368 21 2370 2369 2371 21 2373 2372 2374 21 + 2376 2375 2377 21 2379 2378 2380 21 2382 2381 2383 21 + 2385 2384 2386 21 2388 2387 2389 21 2391 2390 2392 21 + 2394 2393 2395 21 2397 2396 2398 21 2400 2399 2401 21 + 2403 2402 2404 21 2406 2405 2407 21 2409 2408 2410 21 + 2412 2411 2413 21 2415 2414 2416 21 2418 2417 2419 21 + 2421 2420 2422 21 2424 2423 2425 21 2427 2426 2428 21 + 2430 2429 2431 21 2433 2432 2434 21 2436 2435 2437 21 + 2439 2438 2440 21 2442 2441 2443 21 2445 2444 2446 21 + 2448 2447 2449 21 2451 2450 2452 21 2454 2453 2455 21 + 2457 2456 2458 21 2460 2459 2461 21 2463 2462 2464 21 + 2466 2465 2467 21 2469 2468 2470 21 2472 2471 2473 21 + 2475 2474 2476 21 2478 2477 2479 21 2481 2480 2482 21 + 2484 2483 2485 21 2487 2486 2488 21 2490 2489 2491 21 + 2493 2492 2494 21 2496 2495 2497 21 2499 2498 2500 21 + 2502 2501 2503 21 2505 2504 2506 21 2508 2507 2509 21 + 2511 2510 2512 21 2514 2513 2515 21 2517 2516 2518 21 + 2520 2519 2521 21 2523 2522 2524 21 2526 2525 2527 21 + 2529 2528 2530 21 2532 2531 2533 21 2535 2534 2536 21 + 2538 2537 2539 21 2541 2540 2542 21 2544 2543 2545 21 + 2547 2546 2548 21 2550 2549 2551 21 2553 2552 2554 21 + 2556 2555 2557 21 2559 2558 2560 21 2562 2561 2563 21 + 2565 2564 2566 21 2568 2567 2569 21 2571 2570 2572 21 + 2574 2573 2575 21 2577 2576 2578 21 2580 2579 2581 21 + 2583 2582 2584 21 2586 2585 2587 21 2589 2588 2590 21 + 2592 2591 2593 21 2595 2594 2596 21 2598 2597 2599 21 + 2601 2600 2602 21 2604 2603 2605 21 2607 2606 2608 21 + 2610 2609 2611 21 2613 2612 2614 21 2616 2615 2617 21 + 2619 2618 2620 21 2622 2621 2623 21 2625 2624 2626 21 + 2628 2627 2629 21 2631 2630 2632 21 2634 2633 2635 21 + 2637 2636 2638 21 2640 2639 2641 21 2643 2642 2644 21 + 2646 2645 2647 21 2649 2648 2650 21 2652 2651 2653 21 + 2655 2654 2656 21 2658 2657 2659 21 2661 2660 2662 21 + 2664 2663 2665 21 2667 2666 2668 21 2670 2669 2671 21 + 2673 2672 2674 21 2676 2675 2677 21 2679 2678 2680 21 + 2682 2681 2683 21 2685 2684 2686 21 2688 2687 2689 21 + 2691 2690 2692 21 2694 2693 2695 21 2697 2696 2698 21 + 2700 2699 2701 21 2703 2702 2704 21 2706 2705 2707 21 + 2709 2708 2710 21 2712 2711 2713 21 2715 2714 2716 21 + 2718 2717 2719 21 2721 2720 2722 21 2724 2723 2725 21 + 2727 2726 2728 21 2730 2729 2731 21 2733 2732 2734 21 + 2736 2735 2737 21 2739 2738 2740 21 2742 2741 2743 21 + 2745 2744 2746 21 2748 2747 2749 21 2751 2750 2752 21 + 2754 2753 2755 21 2757 2756 2758 21 2760 2759 2761 21 + 2763 2762 2764 21 2766 2765 2767 21 2769 2768 2770 21 + 2772 2771 2773 21 2775 2774 2776 21 2778 2777 2779 21 + 2781 2780 2782 21 2784 2783 2785 21 2787 2786 2788 21 + 2790 2789 2791 21 2793 2792 2794 21 2796 2795 2797 21 + 2799 2798 2800 21 2802 2801 2803 21 2805 2804 2806 21 + 2808 2807 2809 21 2811 2810 2812 21 2814 2813 2815 21 + 2817 2816 2818 21 2820 2819 2821 21 2823 2822 2824 21 + 2826 2825 2827 21 2829 2828 2830 21 2832 2831 2833 21 + 2835 2834 2836 21 2838 2837 2839 21 2841 2840 2842 21 + 2844 2843 2845 21 2847 2846 2848 21 2850 2849 2851 21 + 2853 2852 2854 21 2856 2855 2857 21 2859 2858 2860 21 + 2862 2861 2863 21 2865 2864 2866 21 2868 2867 2869 21 + 2871 2870 2872 21 2874 2873 2875 21 2877 2876 2878 21 + 2880 2879 2881 21 2883 2882 2884 21 2886 2885 2887 21 + 2889 2888 2890 21 2892 2891 2893 21 2895 2894 2896 21 + 2898 2897 2899 21 2901 2900 2902 21 2904 2903 2905 21 + 2907 2906 2908 21 2910 2909 2911 21 2913 2912 2914 21 + 2916 2915 2917 21 2919 2918 2920 21 2922 2921 2923 21 + 2925 2924 2926 21 2928 2927 2929 21 2931 2930 2932 21 + 2934 2933 2935 21 2937 2936 2938 21 2940 2939 2941 21 + 2943 2942 2944 21 2946 2945 2947 21 2949 2948 2950 21 + 2952 2951 2953 21 2955 2954 2956 21 2958 2957 2959 21 + 2961 2960 2962 21 2964 2963 2965 21 2967 2966 2968 21 + 2970 2969 2971 21 2973 2972 2974 21 2976 2975 2977 21 + 2979 2978 2980 21 2982 2981 2983 21 2985 2984 2986 21 + 2988 2987 2989 21 2991 2990 2992 21 2994 2993 2995 21 + 2997 2996 2998 21 3000 2999 3001 21 3003 3002 3004 21 + 3006 3005 3007 21 3009 3008 3010 21 3012 3011 3013 21 + 3015 3014 3016 21 3018 3017 3019 21 3021 3020 3022 21 + 3024 3023 3025 21 3027 3026 3028 21 3030 3029 3031 21 + 3033 3032 3034 21 3036 3035 3037 21 3039 3038 3040 21 + 3042 3041 3043 21 3045 3044 3046 21 3048 3047 3049 21 + 3051 3050 3052 21 3054 3053 3055 21 3057 3056 3058 21 + 3060 3059 3061 21 3063 3062 3064 21 3066 3065 3067 21 + 3069 3068 3070 21 3072 3071 3073 21 3075 3074 3076 21 + 3078 3077 3079 21 3081 3080 3082 21 3084 3083 3085 21 + 3087 3086 3088 21 3090 3089 3091 21 3093 3092 3094 21 + 3096 3095 3097 21 3099 3098 3100 21 3102 3101 3103 21 + 3105 3104 3106 21 3108 3107 3109 21 3111 3110 3112 21 + 3114 3113 3115 21 3117 3116 3118 21 3120 3119 3121 21 + 3123 3122 3124 21 3126 3125 3127 21 3129 3128 3130 21 + 3132 3131 3133 21 3135 3134 3136 21 3138 3137 3139 21 + 3141 3140 3142 21 3144 3143 3145 21 3147 3146 3148 21 + 3150 3149 3151 21 3153 3152 3154 21 3156 3155 3157 21 + 3159 3158 3160 21 3162 3161 3163 21 3165 3164 3166 21 + 3168 3167 3169 21 3171 3170 3172 21 3174 3173 3175 21 + 3177 3176 3178 21 3180 3179 3181 21 3183 3182 3184 21 + 3186 3185 3187 21 3189 3188 3190 21 3192 3191 3193 21 + 3195 3194 3196 21 3198 3197 3199 21 3201 3200 3202 21 + 3204 3203 3205 21 3207 3206 3208 21 3210 3209 3211 21 + 3213 3212 3214 21 3216 3215 3217 21 3219 3218 3220 21 + 3222 3221 3223 21 3225 3224 3226 21 3228 3227 3229 21 + 3231 3230 3232 21 3234 3233 3235 21 3237 3236 3238 21 + 3240 3239 3241 21 3243 3242 3244 21 3246 3245 3247 21 + 3249 3248 3250 21 3252 3251 3253 21 3255 3254 3256 21 + 3258 3257 3259 21 3261 3260 3262 21 3264 3263 3265 21 + 3267 3266 3268 21 3270 3269 3271 21 3273 3272 3274 21 + 3276 3275 3277 21 3279 3278 3280 21 3282 3281 3283 21 + 3285 3284 3286 21 3288 3287 3289 21 3291 3290 3292 21 + 3294 3293 3295 21 3297 3296 3298 21 3300 3299 3301 21 + 3303 3302 3304 21 3306 3305 3307 21 3309 3308 3310 21 + 3312 3311 3313 21 3315 3314 3316 21 3318 3317 3319 21 + 3321 3320 3322 21 3324 3323 3325 21 3327 3326 3328 21 + 3330 3329 3331 21 3333 3332 3334 21 3336 3335 3337 21 + 3339 3338 3340 21 3342 3341 3343 21 3345 3344 3346 21 + 3348 3347 3349 21 3351 3350 3352 21 3354 3353 3355 21 + 3357 3356 3358 21 3360 3359 3361 21 3363 3362 3364 21 + 3366 3365 3367 21 3369 3368 3370 21 3372 3371 3373 21 + 3375 3374 3376 21 3378 3377 3379 21 3381 3380 3382 21 + 3384 3383 3385 21 3387 3386 3388 21 3390 3389 3391 21 + 3393 3392 3394 21 3396 3395 3397 21 + 21 = No. of angle codes. Parameters: + 1 140.000 121.374 0.000 0.00000 + 2 100.000 121.900 0.000 0.00000 + 3 150.000 113.921 0.000 0.00000 + 4 160.000 122.900 0.000 0.00000 + 5 150.000 111.964 0.000 0.00000 + 6 70.000 109.500 0.000 0.00000 + 7 160.000 120.400 0.000 0.00000 + 8 170.000 120.000 0.000 0.00000 + 9 126.000 120.000 0.000 0.00000 + 10 70.000 120.000 0.000 0.00000 + 11 130.000 121.965 0.000 0.00000 + 12 70.000 119.800 0.000 0.00000 + 13 90.000 118.236 0.000 0.00000 + 14 140.000 119.019 0.000 0.00000 + 15 160.000 126.000 0.000 0.00000 + 16 140.000 120.000 0.000 0.00000 + 17 66.000 107.800 0.000 0.00000 + 18 140.000 124.000 0.000 0.00000 + 19 70.000 116.000 0.000 0.00000 + 20 140.000 117.000 0.000 0.00000 + 21 200.000 104.520 0.000 0.00000 + 348 348 = No. of torsions, solute torsions. i - j - k - l - icode: (2 per line) + 22 1 2 3 1 22 1 2 3 2 + 22 1 2 3 3 22 1 2 24 1 + 22 1 2 24 4 22 1 2 24 3 + 25 1 2 3 5 25 1 2 3 6 + 25 1 2 3 3 25 1 2 24 1 + 25 1 2 24 7 25 1 2 24 3 + 2 1 22 4 1 2 1 22 4 2 + 2 1 22 4 3 2 1 22 23 1 + 2 1 22 23 4 2 1 22 23 3 + 25 1 22 4 5 25 1 22 4 6 + 25 1 22 4 3 25 1 22 23 1 + 25 1 22 23 7 25 1 22 23 3 + 2 1 25 26 8 2 1 25 26 9 + 2 1 25 26 10 2 1 25 39 1 + 2 1 25 39 11 2 1 25 39 3 + 2 1 25 40 1 2 1 25 40 11 + 2 1 25 40 3 22 1 25 26 8 + 22 1 25 26 9 22 1 25 26 10 + 22 1 25 39 1 22 1 25 39 11 + 22 1 25 39 3 22 1 25 40 1 + 22 1 25 40 11 22 1 25 40 3 + 1 2 3 4 12 1 2 3 4 13 + 1 2 3 4 14 1 2 3 8 12 + 1 2 3 8 13 1 2 3 8 14 + 24 2 3 4 1 24 2 3 4 15 + 24 2 3 4 3 24 2 3 8 1 + 24 2 3 8 15 24 2 3 8 3 + 2 3 4 5 1 2 3 4 5 16 + 2 3 4 5 3 2 3 4 22 1 + 2 3 4 22 16 2 3 4 22 3 + 8 3 4 5 1 8 3 4 5 16 + 8 3 4 5 3 8 3 4 22 1 + 8 3 4 22 16 8 3 4 22 3 + 2 3 8 7 1 2 3 8 7 16 + 2 3 8 7 3 2 3 8 34 1 + 2 3 8 34 16 2 3 8 34 3 + 4 3 8 7 1 4 3 8 7 16 + 4 3 8 7 3 4 3 8 34 1 + 4 3 8 34 16 4 3 8 34 3 + 3 4 5 6 1 3 4 5 6 16 + 3 4 5 6 3 3 4 5 32 1 + 3 4 5 32 16 3 4 5 32 3 + 22 4 5 6 1 22 4 5 6 16 + 22 4 5 6 3 22 4 5 32 1 + 22 4 5 32 16 22 4 5 32 3 + 3 4 22 1 12 3 4 22 1 13 + 3 4 22 1 14 3 4 22 23 1 + 3 4 22 23 15 3 4 22 23 3 + 5 4 22 1 12 5 4 22 1 13 + 5 4 22 1 14 5 4 22 23 1 + 5 4 22 23 15 5 4 22 23 3 + 4 5 6 7 1 4 5 6 7 16 + 4 5 6 7 3 4 5 6 33 1 + 4 5 6 33 16 4 5 6 33 3 + 32 5 6 7 1 32 5 6 7 16 + 32 5 6 7 3 32 5 6 33 1 + 32 5 6 33 16 32 5 6 33 3 + 5 6 7 8 1 5 6 7 8 16 + 5 6 7 8 3 5 6 7 9 1 + 5 6 7 9 16 5 6 7 9 3 + 33 6 7 8 1 33 6 7 8 16 + 33 6 7 8 3 33 6 7 9 1 + 33 6 7 9 16 33 6 7 9 3 + 6 7 8 3 1 6 7 8 3 16 + 6 7 8 3 3 6 7 8 34 1 + 6 7 8 34 16 6 7 8 34 3 + 9 7 8 3 1 9 7 8 3 16 + 9 7 8 3 3 9 7 8 34 1 + 9 7 8 34 16 9 7 8 34 3 + 6 7 9 10 1 6 7 9 10 15 + 6 7 9 10 3 6 7 9 11 12 + 6 7 9 11 13 6 7 9 11 14 + 8 7 9 10 1 8 7 9 10 15 + 8 7 9 10 3 8 7 9 11 12 + 8 7 9 11 13 8 7 9 11 14 + 7 9 11 12 17 7 9 11 12 18 + 7 9 11 12 3 7 9 11 35 1 + 7 9 11 35 19 7 9 11 35 3 + 10 9 11 12 1 10 9 11 12 20 + 10 9 11 12 3 10 9 11 35 1 + 10 9 11 35 2 10 9 11 35 3 + 9 11 12 13 21 9 11 12 13 22 + 9 11 12 13 3 9 11 12 17 21 + 9 11 12 17 22 9 11 12 17 3 + 35 11 12 13 1 35 11 12 13 23 + 35 11 12 13 3 35 11 12 17 1 + 35 11 12 17 23 35 11 12 17 3 + 11 12 13 14 1 11 12 13 14 16 + 11 12 13 14 3 11 12 13 36 1 + 11 12 13 36 16 11 12 13 36 3 + 17 12 13 14 1 17 12 13 14 16 + 17 12 13 14 3 17 12 13 36 1 + 17 12 13 36 16 17 12 13 36 3 + 11 12 17 16 1 11 12 17 16 16 + 11 12 17 16 3 11 12 17 38 1 + 11 12 17 38 16 11 12 17 38 3 + 13 12 17 16 1 13 12 17 16 16 + 13 12 17 16 3 13 12 17 38 1 + 13 12 17 38 16 13 12 17 38 3 + 12 13 14 15 1 12 13 14 15 16 + 12 13 14 15 3 12 13 14 20 1 + 12 13 14 20 16 12 13 14 20 3 + 36 13 14 15 1 36 13 14 15 16 + 36 13 14 15 3 36 13 14 20 1 + 36 13 14 20 16 36 13 14 20 3 + 13 14 15 16 1 13 14 15 16 16 + 13 14 15 16 3 13 14 15 37 1 + 13 14 15 37 16 13 14 15 37 3 + 20 14 15 16 1 20 14 15 16 16 + 20 14 15 16 3 20 14 15 37 1 + 20 14 15 37 16 20 14 15 37 3 + 13 14 20 21 1 13 14 20 21 15 + 13 14 20 21 3 13 14 20 46 1 + 13 14 20 46 15 13 14 20 46 3 + 15 14 20 21 1 15 14 20 21 15 + 15 14 20 21 3 15 14 20 46 1 + 15 14 20 46 15 15 14 20 46 3 + 14 15 16 17 1 14 15 16 17 16 + 14 15 16 17 3 14 15 16 18 1 + 14 15 16 18 16 14 15 16 18 3 + 37 15 16 17 1 37 15 16 17 16 + 37 15 16 17 3 37 15 16 18 1 + 37 15 16 18 16 37 15 16 18 3 + 15 16 17 12 1 15 16 17 12 16 + 15 16 17 12 3 15 16 17 38 1 + 15 16 17 38 16 15 16 17 38 3 + 18 16 17 12 1 18 16 17 12 16 + 18 16 17 12 3 18 16 17 38 1 + 18 16 17 38 16 18 16 17 38 3 + 15 16 18 19 1 15 16 18 19 15 + 15 16 18 19 3 15 16 18 45 1 + 15 16 18 45 15 15 16 18 45 3 + 17 16 18 19 1 17 16 18 19 15 + 17 16 18 19 3 17 16 18 45 1 + 17 16 18 45 15 17 16 18 45 3 + 1 25 26 27 24 1 25 26 27 25 + 1 25 26 27 26 1 25 26 31 24 + 1 25 26 31 25 1 25 26 31 26 + 39 25 26 27 1 39 25 26 27 11 + 39 25 26 27 3 39 25 26 31 1 + 39 25 26 31 11 39 25 26 31 3 + 40 25 26 27 1 40 25 26 27 11 + 40 25 26 27 3 40 25 26 31 1 + 40 25 26 31 11 40 25 26 31 3 + 25 26 27 28 1 25 26 27 28 16 + 25 26 27 28 3 25 26 27 41 1 + 25 26 27 41 16 25 26 27 41 3 + 31 26 27 28 1 31 26 27 28 16 + 31 26 27 28 3 31 26 27 41 1 + 31 26 27 41 16 31 26 27 41 3 + 25 26 31 30 1 25 26 31 30 16 + 25 26 31 30 3 25 26 31 44 1 + 25 26 31 44 16 25 26 31 44 3 + 27 26 31 30 1 27 26 31 30 16 + 27 26 31 30 3 27 26 31 44 1 + 27 26 31 44 16 27 26 31 44 3 + 26 27 28 29 1 26 27 28 29 16 + 26 27 28 29 3 41 27 28 29 1 + 41 27 28 29 16 41 27 28 29 3 + 27 28 29 30 1 27 28 29 30 16 + 27 28 29 30 3 27 28 29 42 1 + 27 28 29 42 16 27 28 29 42 3 + 28 29 30 31 1 28 29 30 31 16 + 28 29 30 31 3 28 29 30 43 1 + 28 29 30 43 16 28 29 30 43 3 + 42 29 30 31 1 42 29 30 31 16 + 42 29 30 31 3 42 29 30 43 1 + 42 29 30 43 16 42 29 30 43 3 + 29 30 31 26 1 29 30 31 26 16 + 29 30 31 26 3 29 30 31 44 1 + 29 30 31 44 16 29 30 31 44 3 + 43 30 31 26 1 43 30 31 26 16 + 43 30 31 26 3 43 30 31 44 1 + 43 30 31 44 16 43 30 31 44 3 + 26 = No. of torsion codes. Parameters: + 1 0.000 -1.000 0.000 1 + 2 2.450 -2.000 180.000 1 + 3 0.000 3.000 0.000 1 + 4 2.223 -2.000 180.000 1 + 5 1.498 -1.000 0.000 1 + 6 1.540 -2.000 180.000 1 + 7 3.045 -2.000 180.000 1 + 8 -4.780 -1.000 0.000 1 + 9 1.513 -2.000 180.000 1 + 10 -0.241 3.000 0.000 1 + 11 0.000 -2.000 180.000 1 + 12 0.757 -1.000 0.000 1 + 13 0.346 -2.000 180.000 1 + 14 0.330 3.000 0.000 1 + 15 1.050 -2.000 180.000 1 + 16 3.625 -2.000 180.000 1 + 17 0.760 -1.000 0.000 1 + 18 4.116 -2.000 180.000 1 + 19 2.567 -2.000 180.000 1 + 20 0.040 -2.000 180.000 1 + 21 1.001 -1.000 0.000 1 + 22 0.851 -2.000 180.000 1 + 23 0.978 -2.000 180.000 1 + 24 -0.245 -1.000 0.000 1 + 25 0.483 -2.000 180.000 1 + 26 0.089 3.000 0.000 1 + 24 24 = No. of impropers, solute impr. i - j - k - l - icode: (2 per line) + 25 1 2 22 1 1 2 3 24 2 + 4 3 8 2 3 5 4 22 3 4 + 6 5 32 4 5 7 6 33 5 6 + 8 7 9 6 7 7 8 34 3 8 + 7 9 11 10 9 35 11 9 12 10 + 13 12 17 11 11 14 13 36 12 12 + 15 14 20 13 13 16 15 37 14 14 + 17 16 18 15 15 16 17 38 12 16 + 45 18 16 19 17 46 20 14 21 18 + 1 22 4 23 19 27 26 31 25 20 + 28 27 41 26 21 30 29 42 28 22 + 31 30 43 29 23 30 31 44 26 24 + 24 2 = No. of improper codes, type (1=harmonic,2=periodic). Parameters: + 1 1.000 180.000 + 2 10.500 180.000 + 3 4.000 180.000 + 4 4.000 180.000 + 5 1.100 180.000 + 6 1.100 180.000 + 7 4.000 180.000 + 8 1.100 180.000 + 9 10.500 180.000 + 10 1.000 180.000 + 11 4.000 180.000 + 12 1.100 180.000 + 13 4.000 180.000 + 14 1.100 180.000 + 15 4.000 180.000 + 16 1.100 180.000 + 17 10.500 180.000 + 18 10.500 180.000 + 19 10.500 180.000 + 20 4.000 180.000 + 21 1.100 180.000 + 22 1.100 180.000 + 23 1.100 180.000 + 24 1.100 180.000 + 3397 = No. of atomic charges +-0.3150 0.7455 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 0.6150 -0.5000 +-0.3850 0.0850 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 0.7150 -0.8000 0.7150 +-0.8000 0.7455 -0.5080 -0.5080 0.1130 -0.4550 0.4730 -0.6780 0.4730 -0.4470 + 0.2270 0.1150 0.1150 0.1150 0.3000 0.1150 0.1150 0.1150 0.0600 0.0600 + 0.0120 0.0120 0.1550 0.0650 -0.8000 -0.8000 -0.8340 0.4170 0.4170 -0.8340 + 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 + 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 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28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 8.32 28.31 + 34.18 23.67 23.67 23.67 23.67 23.67 23.67 34.18 + 23.77 28.31 23.67 23.67 23.67 23.67 23.67 23.67 + 34.18 23.77 34.18 23.77 34.18 23.77 23.77 22.03 + 23.67 23.67 28.31 23.67 23.67 23.67 4.91 4.91 + 4.91 0.04 4.91 4.91 4.91 5.41 5.41 4.91 + 4.91 4.91 4.91 23.77 23.77 +sqrt (Aii) polar: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 0.00 971.75 + 1802.24 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 1802.24 + 616.44 971.75 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 + 1802.24 616.44 1802.24 616.44 1802.24 616.44 616.44 944.52 + 1059.13 1059.13 971.75 1059.13 1059.13 1059.13 69.58 69.58 + 69.58 0.01 69.58 69.58 69.58 84.57 84.57 69.58 + 69.58 69.58 69.58 616.44 616.44 +sqrt (Bii) polar: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 8.32 28.31 + 34.18 23.67 23.67 23.67 23.67 23.67 23.67 34.18 + 23.77 28.31 23.67 23.67 23.67 23.67 23.67 23.67 + 34.18 23.77 34.18 23.77 34.18 23.77 23.77 22.03 + 23.67 23.67 28.31 23.67 23.67 23.67 4.91 4.91 + 4.91 0.04 4.91 4.91 4.91 5.41 5.41 4.91 + 4.91 4.91 4.91 23.77 23.77 +sqrt (Aii) 1-4: + 0.00 0.00 49.20 59.80 59.80 59.80 0.00 0.00 + 0.00 0.00 1274.38 1274.38 1274.38 748.92 780.35 748.92 + 748.92 748.92 748.92 667.88 667.88 748.92 748.92 748.92 + 687.13 687.13 687.13 687.13 687.13 435.89 435.89 537.86 + 488.17 539.45 435.89 435.89 435.89 425.08 1415.32 1415.32 + 687.13 687.13 753.05 186.75 1730.85 2488.13 26.16 687.13 + 1274.38 748.92 748.92 748.92 748.92 748.92 748.92 1274.38 + 435.89 687.13 748.92 748.92 748.92 748.92 748.92 748.92 + 1274.38 435.89 1274.38 435.89 1274.38 435.89 435.89 667.88 + 748.92 748.92 687.13 748.92 748.92 748.92 49.20 49.20 + 49.20 0.00 49.20 49.20 49.20 59.80 59.80 49.20 + 49.20 49.20 49.20 435.89 435.89 +sqrt (Bii) 1-4: + 0.00 0.00 3.47 3.83 3.83 3.83 0.00 0.00 + 0.00 0.00 24.17 24.17 24.17 16.74 17.44 16.74 + 16.74 16.74 16.74 15.58 15.58 16.74 16.74 16.74 + 20.02 20.02 20.02 20.02 20.02 16.81 16.81 17.71 + 16.87 17.25 16.81 16.81 16.81 15.74 31.64 31.64 + 20.02 20.02 20.96 13.31 33.09 41.95 5.88 20.02 + 24.17 16.74 16.74 16.74 16.74 16.74 16.74 24.17 + 16.81 20.02 16.74 16.74 16.74 16.74 16.74 16.74 + 24.17 16.81 24.17 16.81 24.17 16.81 16.81 15.58 + 16.74 16.74 20.02 16.74 16.74 16.74 3.47 3.47 + 3.47 0.03 3.47 3.47 3.47 3.83 3.83 3.47 + 3.47 3.47 3.47 16.81 16.81 + 0 = No. of type-2 vdW interactions. pairs: + 92 = No. of 1-4 neighbours. nborlist (range=max_nbr_range): +01110010000000000000000000110100000000000000110010001001000000000000110100000100 +00000000000000110000001100000000000001000000000011000000000010000000000000100000 +00000000000000101100000000001010000000010001000100000000000000011010000000000000 +00000000010010100000000000000000001001001010000000000000000000100001000000000000 +01011001100000000000000000000000010100000000000000101000001000000000000000000000 +01000000000000000111000000000000000000000001100000000000000000000000000000000000 +00000000001100000000000000000000000000000000001010000010000001100000000100000000 +00000000000000010000000000000000000000000010100000000001001000000001000000000000 +01000000000010000000011010100000000001000000000001000000000000000000000100100000 +00000000000000000000000000000000000001111000000000000001000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000100000000000000 +00000000001000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000 + 15 = No. of long 1-4 nbrs (>max_nbr_range). pairlist: + 2 39 + 2 40 + 2 34 + 4 34 + 3 32 + 4 33 + 6 34 + 7 35 + 11 38 + 13 46 + 15 46 + 15 45 + 17 45 + 1 27 + 1 31 + 4578 = No. of exclusions. exclusion list (range=max_nbr_range): +11100000000000000000111111100010000000000000101100110110000000000000101000011010 +00000000000011000000110000000000000010000000011100000000000000000000001111000000 +00000000000000010000000000000000000000001110000000000000000000000100000000000000 +00000000001100010000000000000000010110110000000000000000011011010010000000000000 +00100110001100000000000000110011101000000000000000010001110000000000000000011000 +10000000000000000000100001000000000000000000000000000000000000000000000000010000 +00000000000000000000000000000000000000000000110100000000000000000000000000000000 +00000000000000000000000000000000000000001100010000000110000000000110110000000111 +00100000001101000000000100000000000110000000000110000000000011000000000011000000 +00000100000000001110000000000000000000000110000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000001000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000 + 18 = No. of long exclusions (>max_nbr_range). pairlist: + 5 32 + 6 33 + 8 34 + 18 45 + 20 46 + 1 39 + 1 40 + 3 34 + 4 32 + 6 32 + 5 33 + 7 33 + 7 34 + 9 35 + 12 38 + 14 46 + 16 45 + 19 45 + 1118 1 = No. of residues, No of solute residues. start atoms: + 1 47 50 53 56 59 62 65 68 71 74 77 80 + 83 86 89 92 95 98 101 104 107 110 113 116 119 + 122 125 128 131 134 137 140 143 146 149 152 155 158 + 161 164 167 170 173 176 179 182 185 188 191 194 197 + 200 203 206 209 212 215 218 221 224 227 230 233 236 + 239 242 245 248 251 254 257 260 263 266 269 272 275 + 278 281 284 287 290 293 296 299 302 305 308 311 314 + 317 320 323 326 329 332 335 338 341 344 347 350 353 + 356 359 362 365 368 371 374 377 380 383 386 389 392 + 395 398 401 404 407 410 413 416 419 422 425 428 431 + 434 437 440 443 446 449 452 455 458 461 464 467 470 + 473 476 479 482 485 488 491 494 497 500 503 506 509 + 512 515 518 521 524 527 530 533 536 539 542 545 548 + 551 554 557 560 563 566 569 572 575 578 581 584 587 + 590 593 596 599 602 605 608 611 614 617 620 623 626 + 629 632 635 638 641 644 647 650 653 656 659 662 665 + 668 671 674 677 680 683 686 689 692 695 698 701 704 + 707 710 713 716 719 722 725 728 731 734 737 740 743 + 746 749 752 755 758 761 764 767 770 773 776 779 782 + 785 788 791 794 797 800 803 806 809 812 815 818 821 + 824 827 830 833 836 839 842 845 848 851 854 857 860 + 863 866 869 872 875 878 881 884 887 890 893 896 899 + 902 905 908 911 914 917 920 923 926 929 932 935 938 + 941 944 947 950 953 956 959 962 965 968 971 974 977 + 980 983 986 989 992 995 998 1001 1004 1007 1010 1013 1016 + 1019 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 1055 + 1058 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 + 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 1133 + 1136 1139 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 + 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 1211 + 1214 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 + 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 + 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 + 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 1367 + 1370 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 1403 1406 + 1409 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 1445 + 1448 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 + 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 1523 + 1526 1529 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 + 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 1601 + 1604 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 + 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 + 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 + 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 1757 + 1760 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 1793 1796 + 1799 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 1835 + 1838 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 + 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 1913 + 1916 1919 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 + 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 1991 + 1994 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 + 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 + 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 + 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 2147 + 2150 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 2183 2186 + 2189 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 + 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 + 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 2303 + 2306 2309 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 + 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 2381 + 2384 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 + 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 + 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 + 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 2537 + 2540 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 2573 2576 + 2579 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 + 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 + 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 2693 + 2696 2699 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 + 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 2771 + 2774 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 + 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 + 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 + 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 2927 + 2930 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 2963 2966 + 2969 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 + 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 + 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 3083 + 3086 3089 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 + 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 3161 + 3164 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 + 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 + 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 + 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 3317 + 3320 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 3353 3356 + 3359 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 +Sequence: +LIG HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH + 1118 = No. of separate molecules. start atoms: + 1 47 50 53 56 59 62 65 68 71 74 77 80 + 83 86 89 92 95 98 101 104 107 110 113 116 119 + 122 125 128 131 134 137 140 143 146 149 152 155 158 + 161 164 167 170 173 176 179 182 185 188 191 194 197 + 200 203 206 209 212 215 218 221 224 227 230 233 236 + 239 242 245 248 251 254 257 260 263 266 269 272 275 + 278 281 284 287 290 293 296 299 302 305 308 311 314 + 317 320 323 326 329 332 335 338 341 344 347 350 353 + 356 359 362 365 368 371 374 377 380 383 386 389 392 + 395 398 401 404 407 410 413 416 419 422 425 428 431 + 434 437 440 443 446 449 452 455 458 461 464 467 470 + 473 476 479 482 485 488 491 494 497 500 503 506 509 + 512 515 518 521 524 527 530 533 536 539 542 545 548 + 551 554 557 560 563 566 569 572 575 578 581 584 587 + 590 593 596 599 602 605 608 611 614 617 620 623 626 + 629 632 635 638 641 644 647 650 653 656 659 662 665 + 668 671 674 677 680 683 686 689 692 695 698 701 704 + 707 710 713 716 719 722 725 728 731 734 737 740 743 + 746 749 752 755 758 761 764 767 770 773 776 779 782 + 785 788 791 794 797 800 803 806 809 812 815 818 821 + 824 827 830 833 836 839 842 845 848 851 854 857 860 + 863 866 869 872 875 878 881 884 887 890 893 896 899 + 902 905 908 911 914 917 920 923 926 929 932 935 938 + 941 944 947 950 953 956 959 962 965 968 971 974 977 + 980 983 986 989 992 995 998 1001 1004 1007 1010 1013 1016 + 1019 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 1055 + 1058 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 + 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 1133 + 1136 1139 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 + 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 1211 + 1214 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 + 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 + 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 + 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 1367 + 1370 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 1403 1406 + 1409 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 1445 + 1448 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 + 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 1523 + 1526 1529 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 + 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 1601 + 1604 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 + 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 + 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 + 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 1757 + 1760 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 1793 1796 + 1799 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 1835 + 1838 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 + 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 1913 + 1916 1919 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 + 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 1991 + 1994 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 + 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 + 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 + 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 2147 + 2150 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 2183 2186 + 2189 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 + 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 + 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 2303 + 2306 2309 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 + 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 2381 + 2384 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 + 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 + 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 + 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 2537 + 2540 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 2573 2576 + 2579 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 + 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 + 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 2693 + 2696 2699 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 + 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 2771 + 2774 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 + 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 + 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 + 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 2927 + 2930 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 2963 2966 + 2969 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 + 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 + 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 3083 + 3086 3089 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 + 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 3161 + 3164 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 + 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 + 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 + 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 3317 + 3320 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 3353 3356 + 3359 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 + 93 = No. of atom types: +H H2 HA HC HC1 HC2 HO HW +HS H3 C C2 C21 CA CAr CB +CN CR Cstar CT CP1 CV CW CX +N NA NB N2 N3 O OA OH +OTY OW O2 O1 OS ODE S SH +NY NZ NT CAL P Zn MG2+ TN1 +TC2 TC3 TC4 TC5 TC6 TC7 TC8 TC9 +TO10 TN11 TC12 TC13 TC14 TC15 TC16 TC17 +TC18 TO19 TC20 TO21 TC22 TO23 TO24 TC25 +TC26 TC27 TN28 TC29 TC30 TC31 TH32 TH33 +TH34 TH35 TH36 TH37 TH38 TH39 TH40 TH41 +TH42 TH43 TH44 TO45 TO46 + 93 = No. of SYBYL atom types: + + + + + + + + + 0 = solvent type (0=SPC,1=3-atom,2=general) + 20.000 20.080 = Exclusion, solvent radii + 9.911 4.984 -2.011 = Solute center + 9.911 4.984 -2.011 = Solvent center + 0 0 = No. of excluded atoms (incl. water), no. of excluded waters +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF diff --git a/tests/test1/nc28/run_test_mpi.sh b/tests/test1/nc28/run_test_mpi.sh new file mode 100755 index 0000000..f571918 --- /dev/null +++ b/tests/test1/nc28/run_test_mpi.sh @@ -0,0 +1,70 @@ +#!/bin/bash +################################################################# +# NOTE: +# Uncomment or modify the next two lines depending on your system +# openmpi or impi version, and the path to your Q binaries. +################################################################# +#module load rocks-openmpi +#module load gcc/6.2.0 +#module load mpi/openmpi-x86_64 +#module load buildenv-gcc/2018a-eb +#module load buildenv-intel/2018b-eb +module load gompi/2018b + +export bindir="../../../bin" + + +if [ "x$bindir" == "x" ] +then + echo "Please set the bindir variable to point to the Q directory." + exit 1 +elif [ ! -x $bindir/qdynp ] +then + echo "Can't locate qdynp in the bindir, or you don't have executable permission" + exit 1 +else + echo "Detected qdynp in ${bindir}" +fi + +# How many cores on this machine? +# grep "cpu cores" /proc/cpuinfo +# cpu cores: 4 +# The cores need then to be added to get the total number of cores available per node. +# For now bc is doing the sum, but BEWARE, maybe bc is not installed on all nodes. +#CORES=`grep processor /proc/cpuinfo | wc -l` +# CORES=`grep "cpu cores" /proc/cpuinfo | awk '{print $4}' | paste -sd+ | bc` +CORES=28 +echo "Running simulation on $CORES cores." + +rm -f eq{1..5}.log dc{1..5}.log >& /dev/null + +# Useful vars +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +for step in {1..5} +do + echo -n "Running equilibration step ${step} of 5 " + if time mpprun -np $CORES $bindir/qdynp eq${step}.inp > eq${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (eq${step}.log) for more info." + exit 1 + fi +done + + +for step in {1..5} +do + echo -n "Running production run step ${step} of 5 " + if time mpprun -np $CORES $bindir/qdynp dc${step}.inp > dc${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (dc${step}.logl) for more info." + exit 1 + fi +done + + diff --git a/tests/test1/nc28/run_test_nompi.sh b/tests/test1/nc28/run_test_nompi.sh new file mode 100755 index 0000000..ce40f7b --- /dev/null +++ b/tests/test1/nc28/run_test_nompi.sh @@ -0,0 +1,48 @@ +#!/bin/bash + +qbinary=/Users/esguerra/software/qsource/development/esguerra/bin + +if [ "x$qbinary" == "x" ] +then + echo "Please set the qbinary variable to point to the Q folder" + exit 1 +elif [ ! -x $qbinary ] +then + echo "Can't locate qdyn in the $qbinary variable, or you don't have + execute permisson." + exit 1 +else + echo "Detected qdyn in ${QDIR}" +fi + +rm eq{1..5}.log dc{1..5}.log >& /dev/null + +# Useful vars +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +for step in {1..5} +do + echo -n "Running equilibration step ${step} of 5 " + if $qbinary eq${step}.inp > eq${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (eq${step}.log) for more info." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Running production run step ${step} of 5 " + if $qbinary dc${step}.inp > dc${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (dc${step}.log) for more info." + exit 1 + fi +done + + diff --git a/tests/test1/nc28/test2slurm.sh b/tests/test1/nc28/test2slurm.sh new file mode 100755 index 0000000..93b7413 --- /dev/null +++ b/tests/test1/nc28/test2slurm.sh @@ -0,0 +1,5 @@ +#!/bin/bash +# Remember to change here the number of nodes to what is available in the queue +# you're calling. Perhaps you'll also need to issue the --exclusive option. +sbatch -A snic2018-2-3 -n 28 --exclusive -t 01:00:00 -J testqdynp run_test_mpi.sh + diff --git a/tests/test1/nc32/benchmark.sh b/tests/test1/nc32/benchmark.sh new file mode 100755 index 0000000..cb1a580 --- /dev/null +++ b/tests/test1/nc32/benchmark.sh @@ -0,0 +1,22 @@ +#!/bin/bash +#set -x +#trap read debug + +#export rcran=/home/apps/R +#export PATH=$rcran/bin:$PATH + +module load R/3.5.1-nsc1-gcc-2018a +#module load buildenv-intel/2018b-eb +#module load r/3.4.1 + +echo "The following is the Q heating time in minutes: " + grep "Total time of main loop:" eq*.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)" + +echo "The following is the Q equilibration time in hours: " + grep "Total time of main loop:" dc*.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)/60" + +echo "The following is the Q heat+equilibration time in hours: " + grep "Total time of main loop:" *.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)/60" diff --git a/tests/test1/nc32/dc1.inp b/tests/test1/nc32/dc1.inp new file mode 100644 index 0000000..d1bed76 --- /dev/null +++ b/tests/test1/nc32/dc1.inp @@ -0,0 +1,38 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq5.re +final dc1.re +trajectory dc1.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc32/dc2.inp b/tests/test1/nc32/dc2.inp new file mode 100644 index 0000000..27c7447 --- /dev/null +++ b/tests/test1/nc32/dc2.inp @@ -0,0 +1,39 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc1.re +final dc2.re +trajectory dc2.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc32/dc3.inp b/tests/test1/nc32/dc3.inp new file mode 100644 index 0000000..998c513 --- /dev/null +++ b/tests/test1/nc32/dc3.inp @@ -0,0 +1,38 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc2.re +final dc3.re +trajectory dc3.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc32/dc4.inp b/tests/test1/nc32/dc4.inp new file mode 100644 index 0000000..eb265c6 --- /dev/null +++ b/tests/test1/nc32/dc4.inp @@ -0,0 +1,39 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc3.re +final dc4.re +trajectory dc4.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc32/dc5.inp b/tests/test1/nc32/dc5.inp new file mode 100644 index 0000000..8734711 --- /dev/null +++ b/tests/test1/nc32/dc5.inp @@ -0,0 +1,39 @@ +[MD] +steps 100000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 1000 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc4.re +final dc5.re +trajectory dc5.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc32/eq1.inp b/tests/test1/nc32/eq1.inp new file mode 100644 index 0000000..7579ace --- /dev/null +++ b/tests/test1/nc32/eq1.inp @@ -0,0 +1,37 @@ +[MD] +steps 100 +stepsize 0.1 +initial_temperature 0.1 +temperature 0.1 +random_seed 1 +bath_coupling 1 +shake_solvent on +shake_solute off +shake_hydrogens off +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 1 + +[files] +topology lig_w.top +fep lig_w.fep +final eq1.re +trajectory eq1.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc32/eq2.inp b/tests/test1/nc32/eq2.inp new file mode 100644 index 0000000..e695187 --- /dev/null +++ b/tests/test1/nc32/eq2.inp @@ -0,0 +1,39 @@ +[MD] +steps 1000 +stepsize 2.0 +temperature 50.0 +bath_coupling 10 +random_seed 1 +initial_temperature 0.1 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq1.re +final eq2.re +trajectory eq2.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc32/eq3.inp b/tests/test1/nc32/eq3.inp new file mode 100644 index 0000000..f84448c --- /dev/null +++ b/tests/test1/nc32/eq3.inp @@ -0,0 +1,39 @@ +[MD] +steps 1000 +stepsize 2.0 +temperature 150.0 +bath_coupling 10 +random_seed 1 +initial_temperature 50.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq2.re +final eq3.re +trajectory eq3.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc32/eq4.inp b/tests/test1/nc32/eq4.inp new file mode 100644 index 0000000..3874b96 --- /dev/null +++ b/tests/test1/nc32/eq4.inp @@ -0,0 +1,39 @@ +[MD] +steps 5000 +stepsize 2.0 +temperature 300.0 +bath_coupling 10 +random_seed 1 +initial_temperature 150.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq3.re +final eq4.re +trajectory eq4.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc32/eq5.inp b/tests/test1/nc32/eq5.inp new file mode 100644 index 0000000..e2d6da2 --- /dev/null +++ b/tests/test1/nc32/eq5.inp @@ -0,0 +1,38 @@ +[MD] +steps 25000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 250 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq4.re +final eq5.re +trajectory eq5.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc32/eval_test.sh b/tests/test1/nc32/eval_test.sh new file mode 100755 index 0000000..e4a3924 --- /dev/null +++ b/tests/test1/nc32/eval_test.sh @@ -0,0 +1,187 @@ +#!/bin/bash + +# Define OK and FAILED: +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +############################################################################### +# Checking that the runs have finished without error. # +############################################################################### + +for step in {1..5} +do + echo -n "Checking for equilibration step $step " + + if [ -e eq${step}.log ] + then echo -e "$OK" + else + echo -e "$FAILED" + echo "eq${step}.log not present, run terminated? Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking for production step $step " + + if [ -e dc${step}.log ] + then echo -e "$OK" + else + echo -e "$FAILED" + echo "dc${step}.log not present, run terminated? Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking normal termination in equilibration step $step " + + if grep 'terminated normally' eq${step}.log >& /dev/null + then echo -e "$OK" + else + echo -e "$FAILED" + echo "eq${step}.log did not terminate normally. Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking normal termination in production step $step " + + if grep 'terminated normally' dc${step}.log >& /dev/null + then echo -e "$OK" + else + echo -e "$FAILED" + echo "dc${step}.log did not terminate normally. Aborting test..." + exit 1 + fi +done + +echo -n "Checking initial energy consistency " + +#INIT_QSURR=`sed -n '/Q-atom energies at step 0/,/==/ { /Q-surr./p }' eq1.log` +INIT_QSURR=`sed -n '/Q-atom energies at step 0/,/==/ p' eq1.log | grep "Q-surr"` +INIT_QSURR_BM="Q-surr. 1 1.0000 3.12 139.43" + +if [ "$INIT_QSURR" == "$INIT_QSURR_BM" ] +then echo -e "$OK" +else + echo -e "$FAILED" + echo "Initial Q-surr energy is: $INIT_QSURR" + echo "Should be: $INIT_QSURR_BM" +fi + +############################################################################### +# Testing restart consistency. Checking that the final total potential energy # +# in the preceeding run equals the potential energy in step 0 of the # +# subsequent run. # +# (Need not always be true, but in this case it is.) # +############################################################################### + +sed -n '/Energy summary at step 0/,/==/ p' dc{2..5}.log \ + | grep "SUM" > step0.tmp +sed -n '/FINAL Energy summary/,/==/ p' dc{1..4}.log \ + | grep "SUM" > final.tmp + +step=1 +paste -d' ' final.tmp step0.tmp | tr -s [:blank:] | \ +while read row +do + # Row example: + # --- + # SUM -8317.97 -10355.22 2037.26 SUM -8313.92 -10355.22 2041.30 + # SUM -8284.87 -10338.52 2053.65 SUM -8269.74 -10338.52 2068.78 + # --- ^^^^^^^^^ ^^^^^^^^^ + set $row + previous_pot=$3 + next_pot=$7 + + echo -n "Checking restart energy consistency, production step $step " + + if [ "$previous_pot" == "$next_pot" ] + then echo -e "$OK" + else echo -e "$FAIL" + fi + + (( step++ )) +done + +rm {final,step0}.tmp + +############################################################################### +# Checking ligand-surrounding energies. Produces a plot for gnuplot. There is # +# an upper and lower bound from the benchmark runs of what the energies are # +# expected to be. The further the simulation runs, the more random these # +# energies become. The compilation should reproduce the energies in the # +# first few steps and then fall somewhere in the ball park of the benchmark # +# bounds. (Benchmark bounds were generated from a 'trusted' version of # +# Q by taking the average +/- std dev from ten runs with different random # +# seeds. Hence this is a statistical figure of replicate reproducibility) # +############################################################################### + +echo -n "Checking that benchmark energies are present " + +if [ -e qsurr_benchmark.en ] +then echo -e "$OK" +else + echo -e "$FAILED" + echo "Could not locate benchmark energies. Skipping..." + exit 0 +fi + +echo -n "Extracting ligand-surrounding energies " + +echo '# This Qdyn Benchmark ' > this_qsurr.en +printf "# %10s %10s %10s %10s\n" "el" "vdw" "el" "vdw" >> this_qsurr.en +awk '/^Q-surr./ {printf "%10.2f %10.2f \n",$4,$5}' \ + eq{1..5}.log dc{1..5}.log | cat -n >> this_qsurr.en + +echo -e "$OK" + +echo -n "Preparing Gnuplot file 'energy_benchmark.plot' " + +cat < qsurr.plot +set multiplot layout 2,1 +set style line 1 lt 1 lc 1 lw 1 pt 6 +set style line 2 lt 1 lc 3 lw 1 pt 6 +set style line 3 lt 1 lc 5 lw 1 pt 6 + +set xlabel 'Simulation step' +set ylabel 'VdW energy [kcal/mol]' +set log x +set xrange [1:6000] +plot 'qsurr_benchmark.en' using 1:2 \ + notitle with lines ls 1, \ + 'qsurr_benchmark.en' using 1:3 \ + title 'Benchmark bounds' with lines ls 1, \ + 'this_qsurr.en' using 1:2 \ + title 'The present build' with lines ls 2 + +set ylabel 'El energy [kcal/mol]' +plot 'qsurr_benchmark.en' using 1:4 \ + notitle with lines ls 1, \ + 'qsurr_benchmark.en' using 1:5 \ + title 'Benchmark bounds' with lines ls 1, \ + 'this_qsurr.en' using 1:3 \ + title 'The present build' with lines ls 2 +EOF + +echo -e "$OK" + +echo -n "Checking if Gnuplot is installed on the system " + +if which /sw/bin/gnuplot >& /dev/null +then + echo -e "$OK" + echo "Launching Gnuplot..." + # /sw/bin/gnuplot -persist < qsurr.plot & + gnuplot -persist < qsurr.plot +else + echo -e "$FAILED" + echo "Gnuplot file qsurr.plot written." +fi + +exit 0 diff --git a/tests/test1/nc32/lig_w.fep b/tests/test1/nc32/lig_w.fep new file mode 100644 index 0000000..4434890 --- /dev/null +++ b/tests/test1/nc32/lig_w.fep @@ -0,0 +1,49 @@ +[FEP] +states 1 +[atoms] +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 +19 19 +20 20 +21 21 +22 22 +23 23 +24 24 +25 25 +26 26 +27 27 +28 28 +29 29 +30 30 +31 31 +32 32 +33 33 +34 34 +35 35 +36 36 +37 37 +38 38 +39 39 +40 40 +41 41 +42 42 +43 43 +44 44 +45 45 +46 46 diff --git a/tests/test1/nc32/lig_w.pdb b/tests/test1/nc32/lig_w.pdb new file mode 100644 index 0000000..9222dde --- /dev/null +++ b/tests/test1/nc32/lig_w.pdb @@ -0,0 +1,3397 @@ +ATOM 1 N1 LIG 1 14.157 4.397 -0.972 +ATOM 2 C2 LIG 1 12.973 3.895 -1.402 +ATOM 3 C3 LIG 1 12.074 4.946 -1.543 +ATOM 4 C4 LIG 1 12.746 6.108 -1.192 +ATOM 5 C5 LIG 1 12.105 7.355 -1.227 +ATOM 6 C6 LIG 1 10.756 7.400 -1.631 +ATOM 7 C7 LIG 1 10.052 6.221 -1.995 +ATOM 8 C8 LIG 1 10.729 4.976 -1.946 +ATOM 9 C9 LIG 1 8.695 6.291 -2.397 +ATOM 10 O10 LIG 1 8.016 7.299 -2.088 +ATOM 11 N11 LIG 1 8.149 5.289 -3.141 +ATOM 12 C12 LIG 1 6.874 5.218 -3.607 +ATOM 13 C13 LIG 1 6.681 4.675 -4.889 +ATOM 14 C14 LIG 1 5.389 4.539 -5.442 +ATOM 15 C15 LIG 1 4.282 4.952 -4.668 +ATOM 16 C16 LIG 1 4.442 5.486 -3.370 +ATOM 17 C17 LIG 1 5.749 5.607 -2.852 +ATOM 18 C18 LIG 1 3.319 5.883 -2.605 +ATOM 19 O19 LIG 1 3.444 6.326 -1.440 +ATOM 20 C20 LIG 1 5.210 3.999 -6.738 +ATOM 21 O21 LIG 1 4.072 3.873 -7.244 +ATOM 22 C22 LIG 1 14.042 5.744 -0.844 +ATOM 23 O23 LIG 1 14.950 6.527 -0.489 +ATOM 24 O24 LIG 1 12.725 2.689 -1.627 +ATOM 25 C25 LIG 1 15.341 3.637 -0.718 +ATOM 26 C26 LIG 1 15.683 3.612 0.718 +ATOM 27 C27 LIG 1 16.878 4.182 1.197 +ATOM 28 N28 LIG 1 17.169 4.142 2.522 +ATOM 29 C29 LIG 1 16.348 3.567 3.435 +ATOM 30 C30 LIG 1 15.143 2.982 3.016 +ATOM 31 C31 LIG 1 14.817 3.008 1.650 +ATOM 32 H32 LIG 1 12.602 8.209 -0.968 +ATOM 33 H33 LIG 1 10.285 8.306 -1.659 +ATOM 34 H34 LIG 1 10.256 4.105 -2.193 +ATOM 35 H35 LIG 1 8.744 4.571 -3.405 +ATOM 36 H36 LIG 1 7.497 4.379 -5.429 +ATOM 37 H37 LIG 1 3.340 4.859 -5.056 +ATOM 38 H38 LIG 1 5.887 5.978 -1.910 +ATOM 39 H39 LIG 1 15.207 2.606 -1.054 +ATOM 40 H40 LIG 1 16.159 4.068 -1.300 +ATOM 41 H41 LIG 1 17.529 4.630 0.551 +ATOM 42 H42 LIG 1 16.606 3.559 4.422 +ATOM 43 H43 LIG 1 14.515 2.546 3.691 +ATOM 44 H44 LIG 1 13.944 2.586 1.333 +ATOM 45 O45 LIG 1 2.153 5.803 -3.060 +ATOM 46 O46 LIG 1 6.186 3.623 -7.431 +ATOM 47 O HOH 2 -8.701 -1.220 -5.113 +ATOM 48 H1 HOH 2 -7.921 -1.477 -4.621 +ATOM 49 H2 HOH 2 -8.875 -1.962 -5.692 +ATOM 50 O HOH 3 -8.701 -1.220 -2.011 +ATOM 51 H1 HOH 3 -8.335 -1.836 -2.645 +ATOM 52 H2 HOH 3 -8.343 -1.500 -1.169 +ATOM 53 O HOH 4 -8.701 -1.220 1.091 +ATOM 54 H1 HOH 4 -8.866 -0.818 1.944 +ATOM 55 H2 HOH 4 -9.502 -1.059 0.592 +ATOM 56 O HOH 5 -8.701 1.882 -8.215 +ATOM 57 H1 HOH 5 -8.761 2.505 -7.491 +ATOM 58 H2 HOH 5 -7.944 1.338 -8.002 +ATOM 59 O HOH 6 -8.701 1.882 -5.113 +ATOM 60 H1 HOH 6 -9.001 2.598 -5.674 +ATOM 61 H2 HOH 6 -8.343 1.235 -5.720 +ATOM 62 O HOH 7 -8.701 1.882 -2.011 +ATOM 63 H1 HOH 7 -8.297 1.783 -1.149 +ATOM 64 H2 HOH 7 -8.312 1.186 -2.540 +ATOM 65 O HOH 8 -8.701 1.882 1.091 +ATOM 66 H1 HOH 8 -9.140 2.466 1.709 +ATOM 67 H2 HOH 8 -8.290 1.216 1.641 +ATOM 68 O HOH 9 -8.701 1.882 4.193 +ATOM 69 H1 HOH 9 -8.326 1.514 3.394 +ATOM 70 H2 HOH 9 -9.419 2.436 3.888 +ATOM 71 O HOH 10 -8.701 4.984 -8.215 +ATOM 72 H1 HOH 10 -9.434 4.372 -8.288 +ATOM 73 H2 HOH 10 -9.030 5.798 -8.595 +ATOM 74 O HOH 11 -8.701 4.984 -5.113 +ATOM 75 H1 HOH 11 -8.017 4.628 -5.679 +ATOM 76 H2 HOH 11 -8.276 5.702 -4.645 +ATOM 77 O HOH 12 -8.701 4.984 -2.011 +ATOM 78 H1 HOH 12 -8.862 5.851 -1.640 +ATOM 79 H2 HOH 12 -9.536 4.735 -2.408 +ATOM 80 O HOH 13 -8.701 4.984 1.091 +ATOM 81 H1 HOH 13 -9.081 4.201 0.693 +ATOM 82 H2 HOH 13 -8.183 5.381 0.391 +ATOM 83 O HOH 14 -8.701 4.984 4.193 +ATOM 84 H1 HOH 14 -8.264 4.729 5.005 +ATOM 85 H2 HOH 14 -9.593 5.208 4.460 +ATOM 86 O HOH 15 -8.701 8.086 -8.215 +ATOM 87 H1 HOH 15 -9.544 7.972 -8.655 +ATOM 88 H2 HOH 15 -8.082 7.590 -8.750 +ATOM 89 O HOH 16 -8.701 8.086 -5.113 +ATOM 90 H1 HOH 16 -9.056 8.553 -5.869 +ATOM 91 H2 HOH 16 -7.798 8.394 -5.042 +ATOM 92 O HOH 17 -8.701 8.086 -2.011 +ATOM 93 H1 HOH 17 -8.106 8.343 -2.715 +ATOM 94 H2 HOH 17 -8.594 8.765 -1.346 +ATOM 95 O HOH 18 -8.701 8.086 1.091 +ATOM 96 H1 HOH 18 -8.313 7.556 0.395 +ATOM 97 H2 HOH 18 -9.641 8.073 0.907 +ATOM 98 O HOH 19 -8.701 8.086 4.193 +ATOM 99 H1 HOH 19 -8.070 8.657 3.756 +ATOM 100 H2 HOH 19 -8.398 7.199 4.000 +ATOM 101 O HOH 20 -8.701 11.188 -5.113 +ATOM 102 H1 HOH 20 -7.987 11.816 -5.216 +ATOM 103 H2 HOH 20 -9.366 11.661 -4.612 +ATOM 104 O HOH 21 -8.701 11.188 -2.011 +ATOM 105 H1 HOH 21 -8.853 10.967 -1.092 +ATOM 106 H2 HOH 21 -9.578 11.254 -2.389 +ATOM 107 O HOH 22 -8.701 11.188 1.091 +ATOM 108 H1 HOH 22 -8.024 10.557 1.333 +ATOM 109 H2 HOH 22 -9.320 10.685 0.562 +ATOM 110 O HOH 23 -5.599 -7.424 -2.011 +ATOM 111 H1 HOH 23 -4.994 -6.732 -2.275 +ATOM 112 H2 HOH 23 -5.934 -7.778 -2.835 +ATOM 113 O HOH 24 -5.599 -4.322 -8.215 +ATOM 114 H1 HOH 24 -5.074 -4.723 -7.523 +ATOM 115 H2 HOH 24 -5.205 -4.637 -9.028 +ATOM 116 O HOH 25 -5.599 -4.322 -5.113 +ATOM 117 H1 HOH 25 -6.116 -3.946 -4.400 +ATOM 118 H2 HOH 25 -6.064 -4.062 -5.908 +ATOM 119 O HOH 26 -5.599 -4.322 -2.011 +ATOM 120 H1 HOH 26 -5.032 -4.807 -1.412 +ATOM 121 H2 HOH 26 -4.998 -3.799 -2.540 +ATOM 122 O HOH 27 -5.599 -4.322 1.091 +ATOM 123 H1 HOH 27 -5.397 -3.708 0.386 +ATOM 124 H2 HOH 27 -6.270 -4.898 0.723 +ATOM 125 O HOH 28 -5.599 -4.322 4.193 +ATOM 126 H1 HOH 28 -4.827 -4.358 4.757 +ATOM 127 H2 HOH 28 -6.065 -3.535 4.474 +ATOM 128 O HOH 29 -5.599 -1.220 -11.317 +ATOM 129 H1 HOH 29 -6.199 -1.901 -11.014 +ATOM 130 H2 HOH 29 -6.073 -0.401 -11.173 +ATOM 131 O HOH 30 -5.599 -1.220 -8.215 +ATOM 132 H1 HOH 30 -5.765 -1.136 -7.276 +ATOM 133 H2 HOH 30 -5.314 -2.126 -8.329 +ATOM 134 O HOH 31 -5.599 -1.220 -5.113 +ATOM 135 H1 HOH 31 -6.452 -0.889 -5.395 +ATOM 136 H2 HOH 31 -5.806 -1.938 -4.515 +ATOM 137 O HOH 32 -5.599 -1.220 -2.011 +ATOM 138 H1 HOH 32 -5.648 -0.408 -1.507 +ATOM 139 H2 HOH 32 -6.133 -1.053 -2.787 +ATOM 140 O HOH 33 -5.599 -1.220 1.091 +ATOM 141 H1 HOH 33 -5.246 -1.931 1.626 +ATOM 142 H2 HOH 33 -5.162 -1.317 0.246 +ATOM 143 O HOH 34 -5.599 -1.220 4.193 +ATOM 144 H1 HOH 34 -5.055 -1.920 3.833 +ATOM 145 H2 HOH 34 -5.029 -0.769 4.815 +ATOM 146 O HOH 35 -5.599 -1.220 7.295 +ATOM 147 H1 HOH 35 -5.791 -1.920 6.672 +ATOM 148 H2 HOH 35 -4.941 -1.594 7.880 +ATOM 149 O HOH 36 -5.599 1.882 -11.317 +ATOM 150 H1 HOH 36 -5.292 2.629 -10.805 +ATOM 151 H2 HOH 36 -5.516 2.165 -12.228 +ATOM 152 O HOH 37 -5.599 1.882 -8.215 +ATOM 153 H1 HOH 37 -5.766 1.300 -7.474 +ATOM 154 H2 HOH 37 -6.469 2.155 -8.506 +ATOM 155 O HOH 38 -5.599 1.882 -5.113 +ATOM 156 H1 HOH 38 -6.203 2.449 -4.633 +ATOM 157 H2 HOH 38 -4.737 2.269 -4.964 +ATOM 158 O HOH 39 -5.599 1.882 -2.011 +ATOM 159 H1 HOH 39 -5.584 1.179 -1.362 +ATOM 160 H2 HOH 39 -4.699 1.931 -2.333 +ATOM 161 O HOH 40 -5.599 1.882 1.091 +ATOM 162 H1 HOH 40 -6.090 1.445 0.395 +ATOM 163 H2 HOH 40 -6.131 2.644 1.318 +ATOM 164 O HOH 41 -5.599 1.882 4.193 +ATOM 165 H1 HOH 41 -5.011 2.327 3.584 +ATOM 166 H2 HOH 41 -6.423 1.797 3.713 +ATOM 167 O HOH 42 -5.599 1.882 7.295 +ATOM 168 H1 HOH 42 -5.865 2.437 6.562 +ATOM 169 H2 HOH 42 -6.208 1.144 7.270 +ATOM 170 O HOH 43 -5.599 4.984 -14.419 +ATOM 171 H1 HOH 43 -4.919 4.520 -13.932 +ATOM 172 H2 HOH 43 -5.767 5.773 -13.905 +ATOM 173 O HOH 44 -5.599 4.984 -11.317 +ATOM 174 H1 HOH 44 -6.037 5.824 -11.181 +ATOM 175 H2 HOH 44 -5.685 4.819 -12.256 +ATOM 176 O HOH 45 -5.599 4.984 -8.215 +ATOM 177 H1 HOH 45 -5.559 5.916 -8.428 +ATOM 178 H2 HOH 45 -5.972 4.955 -7.334 +ATOM 179 O HOH 46 -5.599 4.984 -5.113 +ATOM 180 H1 HOH 46 -6.331 4.921 -4.500 +ATOM 181 H2 HOH 46 -5.387 5.917 -5.138 +ATOM 182 O HOH 47 -5.599 4.984 -2.011 +ATOM 183 H1 HOH 47 -5.033 4.229 -2.167 +ATOM 184 H2 HOH 47 -6.484 4.619 -1.984 +ATOM 185 O HOH 48 -5.599 4.984 1.091 +ATOM 186 H1 HOH 48 -5.962 5.699 1.613 +ATOM 187 H2 HOH 48 -5.794 4.195 1.597 +ATOM 188 O HOH 49 -5.599 4.984 4.193 +ATOM 189 H1 HOH 49 -5.606 4.148 4.660 +ATOM 190 H2 HOH 49 -4.981 4.853 3.475 +ATOM 191 O HOH 50 -5.599 4.984 7.295 +ATOM 192 H1 HOH 50 -5.197 5.637 6.723 +ATOM 193 H2 HOH 50 -4.894 4.712 7.882 +ATOM 194 O HOH 51 -5.599 4.984 10.397 +ATOM 195 H1 HOH 51 -5.309 4.664 9.543 +ATOM 196 H2 HOH 51 -5.139 4.432 11.030 +ATOM 197 O HOH 52 -5.599 8.086 -11.317 +ATOM 198 H1 HOH 52 -6.407 7.966 -11.816 +ATOM 199 H2 HOH 52 -5.122 7.265 -11.432 +ATOM 200 O HOH 53 -5.599 8.086 -8.215 +ATOM 201 H1 HOH 53 -5.785 7.147 -8.197 +ATOM 202 H2 HOH 53 -6.124 8.419 -8.943 +ATOM 203 O HOH 54 -5.599 8.086 -5.113 +ATOM 204 H1 HOH 54 -6.422 8.314 -5.545 +ATOM 205 H2 HOH 54 -5.419 7.191 -5.398 +ATOM 206 O HOH 55 -5.599 8.086 -2.011 +ATOM 207 H1 HOH 55 -5.939 8.782 -1.449 +ATOM 208 H2 HOH 55 -6.321 7.462 -2.083 +ATOM 209 O HOH 56 -5.599 8.086 1.091 +ATOM 210 H1 HOH 56 -5.410 8.879 1.593 +ATOM 211 H2 HOH 56 -5.417 8.328 0.183 +ATOM 212 O HOH 57 -5.599 8.086 4.193 +ATOM 213 H1 HOH 57 -4.923 7.544 3.788 +ATOM 214 H2 HOH 57 -6.424 7.679 3.928 +ATOM 215 O HOH 58 -5.599 8.086 7.295 +ATOM 216 H1 HOH 58 -6.012 7.787 6.485 +ATOM 217 H2 HOH 58 -5.970 8.955 7.447 +ATOM 218 O HOH 59 -5.599 11.188 -11.317 +ATOM 219 H1 HOH 59 -6.313 10.856 -11.862 +ATOM 220 H2 HOH 59 -5.125 10.405 -11.040 +ATOM 221 O HOH 60 -5.599 11.188 -8.215 +ATOM 222 H1 HOH 60 -6.106 11.293 -7.410 +ATOM 223 H2 HOH 60 -6.189 11.481 -8.909 +ATOM 224 O HOH 61 -5.599 11.188 -5.113 +ATOM 225 H1 HOH 61 -6.189 10.751 -5.727 +ATOM 226 H2 HOH 61 -5.083 10.479 -4.731 +ATOM 227 O HOH 62 -5.599 11.188 -2.011 +ATOM 228 H1 HOH 62 -5.022 10.586 -2.480 +ATOM 229 H2 HOH 62 -6.481 10.865 -2.193 +ATOM 230 O HOH 63 -5.599 11.188 1.091 +ATOM 231 H1 HOH 63 -6.429 10.956 1.508 +ATOM 232 H2 HOH 63 -5.492 12.121 1.275 +ATOM 233 O HOH 64 -5.599 11.188 4.193 +ATOM 234 H1 HOH 64 -5.107 11.984 3.992 +ATOM 235 H2 HOH 64 -5.566 11.120 5.147 +ATOM 236 O HOH 65 -5.599 11.188 7.295 +ATOM 237 H1 HOH 65 -5.171 11.873 6.783 +ATOM 238 H2 HOH 65 -5.846 11.619 8.113 +ATOM 239 O HOH 66 -5.599 14.290 -8.215 +ATOM 240 H1 HOH 66 -4.741 14.710 -8.168 +ATOM 241 H2 HOH 66 -6.179 14.874 -7.727 +ATOM 242 O HOH 67 -5.599 14.290 -5.113 +ATOM 243 H1 HOH 67 -4.989 13.740 -5.604 +ATOM 244 H2 HOH 67 -5.049 14.757 -4.484 +ATOM 245 O HOH 68 -5.599 14.290 -2.011 +ATOM 246 H1 HOH 68 -5.027 14.881 -1.522 +ATOM 247 H2 HOH 68 -5.721 14.719 -2.858 +ATOM 248 O HOH 69 -5.599 14.290 1.091 +ATOM 249 H1 HOH 69 -5.154 14.298 0.244 +ATOM 250 H2 HOH 69 -6.510 14.499 0.885 +ATOM 251 O HOH 70 -5.599 14.290 4.193 +ATOM 252 H1 HOH 70 -6.354 13.896 3.757 +ATOM 253 H2 HOH 70 -4.847 13.801 3.861 +ATOM 254 O HOH 71 -5.599 17.392 -2.011 +ATOM 255 H1 HOH 71 -5.243 18.235 -2.293 +ATOM 256 H2 HOH 71 -5.762 17.502 -1.074 +ATOM 257 O HOH 72 -2.497 -10.526 -2.011 +ATOM 258 H1 HOH 72 -2.383 -9.937 -1.266 +ATOM 259 H2 HOH 72 -2.759 -11.359 -1.620 +ATOM 260 O HOH 73 -2.497 -7.424 -11.317 +ATOM 261 H1 HOH 73 -3.180 -7.892 -11.798 +ATOM 262 H2 HOH 73 -1.683 -7.851 -11.582 +ATOM 263 O HOH 74 -2.497 -7.424 -8.215 +ATOM 264 H1 HOH 74 -1.587 -7.663 -8.390 +ATOM 265 H2 HOH 74 -2.468 -6.970 -7.374 +ATOM 266 O HOH 75 -2.497 -7.424 -5.113 +ATOM 267 H1 HOH 75 -3.078 -7.166 -4.398 +ATOM 268 H2 HOH 75 -3.075 -7.839 -5.753 +ATOM 269 O HOH 76 -2.497 -7.424 -2.011 +ATOM 270 H1 HOH 76 -3.231 -7.839 -2.465 +ATOM 271 H2 HOH 76 -2.895 -6.705 -1.520 +ATOM 272 O HOH 77 -2.497 -7.424 1.091 +ATOM 273 H1 HOH 77 -2.690 -7.074 0.221 +ATOM 274 H2 HOH 77 -2.930 -8.278 1.107 +ATOM 275 O HOH 78 -2.497 -7.424 4.193 +ATOM 276 H1 HOH 78 -2.994 -8.053 4.716 +ATOM 277 H2 HOH 78 -3.043 -6.638 4.180 +ATOM 278 O HOH 79 -2.497 -7.424 7.295 +ATOM 279 H1 HOH 79 -2.769 -6.567 7.622 +ATOM 280 H2 HOH 79 -1.618 -7.549 7.652 +ATOM 281 O HOH 80 -2.497 -4.322 -14.419 +ATOM 282 H1 HOH 80 -1.777 -3.768 -14.120 +ATOM 283 H2 HOH 80 -3.212 -4.136 -13.811 +ATOM 284 O HOH 81 -2.497 -4.322 -11.317 +ATOM 285 H1 HOH 81 -2.279 -3.840 -10.520 +ATOM 286 H2 HOH 81 -3.454 -4.315 -11.347 +ATOM 287 O HOH 82 -2.497 -4.322 -8.215 +ATOM 288 H1 HOH 82 -2.264 -3.946 -7.367 +ATOM 289 H2 HOH 82 -1.703 -4.236 -8.742 +ATOM 290 O HOH 83 -2.497 -4.322 -5.113 +ATOM 291 H1 HOH 83 -1.640 -4.518 -5.490 +ATOM 292 H2 HOH 83 -2.592 -4.946 -4.394 +ATOM 293 O HOH 84 -2.497 -4.322 -2.011 +ATOM 294 H1 HOH 84 -3.397 -4.576 -1.806 +ATOM 295 H2 HOH 84 -2.156 -3.966 -1.191 +ATOM 296 O HOH 85 -2.497 -4.322 1.091 +ATOM 297 H1 HOH 85 -2.124 -4.361 1.972 +ATOM 298 H2 HOH 85 -2.592 -5.238 0.830 +ATOM 299 O HOH 86 -2.497 -4.322 4.193 +ATOM 300 H1 HOH 86 -1.745 -4.779 3.818 +ATOM 301 H2 HOH 86 -2.131 -3.807 4.912 +ATOM 302 O HOH 87 -2.497 -4.322 7.295 +ATOM 303 H1 HOH 87 -3.054 -3.545 7.334 +ATOM 304 H2 HOH 87 -1.690 -4.019 6.881 +ATOM 305 O HOH 88 -2.497 -4.322 10.397 +ATOM 306 H1 HOH 88 -3.007 -4.881 10.984 +ATOM 307 H2 HOH 88 -1.621 -4.308 10.781 +ATOM 308 O HOH 89 -2.497 -1.220 -14.419 +ATOM 309 H1 HOH 89 -2.369 -0.628 -13.679 +ATOM 310 H2 HOH 89 -3.364 -1.600 -14.275 +ATOM 311 O HOH 90 -2.497 -1.220 -11.317 +ATOM 312 H1 HOH 90 -2.840 -1.864 -10.698 +ATOM 313 H2 HOH 90 -1.878 -0.701 -10.805 +ATOM 314 O HOH 91 -2.497 -1.220 -8.215 +ATOM 315 H1 HOH 91 -1.947 -0.711 -8.811 +ATOM 316 H2 HOH 91 -2.071 -2.076 -8.167 +ATOM 317 O HOH 92 -2.497 -1.220 -5.113 +ATOM 318 H1 HOH 92 -1.836 -1.627 -4.554 +ATOM 319 H2 HOH 92 -3.171 -1.892 -5.215 +ATOM 320 O HOH 93 -2.497 -1.220 -2.011 +ATOM 321 H1 HOH 93 -1.806 -1.710 -2.457 +ATOM 322 H2 HOH 93 -2.037 -0.515 -1.557 +ATOM 323 O HOH 94 -2.497 -1.220 1.091 +ATOM 324 H1 HOH 94 -2.141 -1.611 0.294 +ATOM 325 H2 HOH 94 -1.727 -0.986 1.608 +ATOM 326 O HOH 95 -2.497 -1.220 4.193 +ATOM 327 H1 HOH 95 -2.519 -0.290 4.418 +ATOM 328 H2 HOH 95 -2.436 -1.670 5.036 +ATOM 329 O HOH 96 -2.497 -1.220 7.295 +ATOM 330 H1 HOH 96 -1.949 -1.850 7.763 +ATOM 331 H2 HOH 96 -3.119 -1.759 6.807 +ATOM 332 O HOH 97 -2.497 -1.220 10.397 +ATOM 333 H1 HOH 97 -2.258 -1.946 10.973 +ATOM 334 H2 HOH 97 -1.661 -0.884 10.075 +ATOM 335 O HOH 98 -2.497 1.882 -14.419 +ATOM 336 H1 HOH 98 -2.200 1.416 -13.638 +ATOM 337 H2 HOH 98 -3.451 1.888 -14.346 +ATOM 338 O HOH 99 -2.497 1.882 -11.317 +ATOM 339 H1 HOH 99 -1.644 1.458 -11.223 +ATOM 340 H2 HOH 99 -3.096 1.330 -10.814 +ATOM 341 O HOH 100 -2.497 1.882 -8.215 +ATOM 342 H1 HOH 100 -2.090 1.341 -7.539 +ATOM 343 H2 HOH 100 -3.104 1.291 -8.662 +ATOM 344 O HOH 101 -2.497 1.882 -5.113 +ATOM 345 H1 HOH 101 -2.937 1.045 -5.263 +ATOM 346 H2 HOH 101 -1.597 1.644 -4.893 +ATOM 347 O HOH 102 -2.497 1.882 -2.011 +ATOM 348 H1 HOH 102 -2.397 2.644 -1.441 +ATOM 349 H2 HOH 102 -2.833 1.194 -1.436 +ATOM 350 O HOH 103 -2.497 1.882 1.091 +ATOM 351 H1 HOH 103 -2.924 1.076 0.801 +ATOM 352 H2 HOH 103 -1.805 1.588 1.682 +ATOM 353 O HOH 104 -2.497 1.882 4.193 +ATOM 354 H1 HOH 104 -2.592 2.378 3.380 +ATOM 355 H2 HOH 104 -2.302 0.990 3.908 +ATOM 356 O HOH 105 -2.497 1.882 7.295 +ATOM 357 H1 HOH 105 -3.394 1.571 7.420 +ATOM 358 H2 HOH 105 -1.975 1.359 7.903 +ATOM 359 O HOH 106 -2.497 1.882 10.397 +ATOM 360 H1 HOH 106 -2.240 2.802 10.453 +ATOM 361 H2 HOH 106 -1.703 1.427 10.118 +ATOM 362 O HOH 107 -2.497 4.984 -17.521 +ATOM 363 H1 HOH 107 -1.879 5.633 -17.856 +ATOM 364 H2 HOH 107 -2.237 4.165 -17.943 +ATOM 365 O HOH 108 -2.497 4.984 -14.419 +ATOM 366 H1 HOH 108 -2.144 4.932 -15.307 +ATOM 367 H2 HOH 108 -2.756 5.900 -14.317 +ATOM 368 O HOH 109 -2.497 4.984 -11.317 +ATOM 369 H1 HOH 109 -3.298 5.255 -10.869 +ATOM 370 H2 HOH 109 -2.755 4.215 -11.825 +ATOM 371 O HOH 110 -2.497 4.984 -8.215 +ATOM 372 H1 HOH 110 -2.108 5.505 -7.513 +ATOM 373 H2 HOH 110 -2.788 4.180 -7.785 +ATOM 374 O HOH 111 -2.497 4.984 -5.113 +ATOM 375 H1 HOH 111 -2.671 4.113 -5.470 +ATOM 376 H2 HOH 111 -3.053 5.569 -5.628 +ATOM 377 O HOH 112 -2.497 4.984 -2.011 +ATOM 378 H1 HOH 112 -1.796 4.527 -2.476 +ATOM 379 H2 HOH 112 -2.523 5.853 -2.411 +ATOM 380 O HOH 113 -2.497 4.984 1.091 +ATOM 381 H1 HOH 113 -2.532 5.859 0.705 +ATOM 382 H2 HOH 113 -2.989 5.063 1.908 +ATOM 383 O HOH 114 -2.497 4.984 4.193 +ATOM 384 H1 HOH 114 -2.109 5.610 4.803 +ATOM 385 H2 HOH 114 -1.797 4.791 3.570 +ATOM 386 O HOH 115 -2.497 4.984 7.295 +ATOM 387 H1 HOH 115 -3.009 4.378 7.831 +ATOM 388 H2 HOH 115 -1.995 4.420 6.708 +ATOM 389 O HOH 116 -2.497 4.984 10.397 +ATOM 390 H1 HOH 116 -1.747 4.674 10.904 +ATOM 391 H2 HOH 116 -3.210 4.393 10.639 +ATOM 392 O HOH 117 -2.497 4.984 13.499 +ATOM 393 H1 HOH 117 -3.232 4.753 14.067 +ATOM 394 H2 HOH 117 -2.649 5.901 13.271 +ATOM 395 O HOH 118 -2.497 8.086 -14.419 +ATOM 396 H1 HOH 118 -2.944 7.926 -15.250 +ATOM 397 H2 HOH 118 -2.490 7.234 -13.983 +ATOM 398 O HOH 119 -2.497 8.086 -11.317 +ATOM 399 H1 HOH 119 -2.420 9.036 -11.405 +ATOM 400 H2 HOH 119 -1.896 7.735 -11.973 +ATOM 401 O HOH 120 -2.497 8.086 -8.215 +ATOM 402 H1 HOH 120 -1.831 7.620 -7.711 +ATOM 403 H2 HOH 120 -2.806 8.774 -7.626 +ATOM 404 O HOH 121 -2.497 8.086 -5.113 +ATOM 405 H1 HOH 121 -3.310 8.492 -4.813 +ATOM 406 H2 HOH 121 -2.301 7.424 -4.451 +ATOM 407 O HOH 122 -2.497 8.086 -2.011 +ATOM 408 H1 HOH 122 -2.479 7.132 -2.088 +ATOM 409 H2 HOH 122 -2.757 8.248 -1.104 +ATOM 410 O HOH 123 -2.497 8.086 1.091 +ATOM 411 H1 HOH 123 -1.961 7.861 1.851 +ATOM 412 H2 HOH 123 -1.865 8.314 0.410 +ATOM 413 O HOH 124 -2.497 8.086 4.193 +ATOM 414 H1 HOH 124 -1.897 8.827 4.116 +ATOM 415 H2 HOH 124 -3.119 8.205 3.475 +ATOM 416 O HOH 125 -2.497 8.086 7.295 +ATOM 417 H1 HOH 125 -3.005 8.893 7.374 +ATOM 418 H2 HOH 125 -1.933 8.230 6.536 +ATOM 419 O HOH 126 -2.497 8.086 10.397 +ATOM 420 H1 HOH 126 -1.656 8.518 10.546 +ATOM 421 H2 HOH 126 -2.378 7.202 10.743 +ATOM 422 O HOH 127 -2.497 11.188 -14.419 +ATOM 423 H1 HOH 127 -2.945 11.667 -15.116 +ATOM 424 H2 HOH 127 -2.621 11.729 -13.639 +ATOM 425 O HOH 128 -2.497 11.188 -11.317 +ATOM 426 H1 HOH 128 -2.100 10.320 -11.248 +ATOM 427 H2 HOH 128 -1.815 11.789 -11.018 +ATOM 428 O HOH 129 -2.497 11.188 -8.215 +ATOM 429 H1 HOH 129 -1.923 11.527 -7.529 +ATOM 430 H2 HOH 129 -2.754 10.320 -7.906 +ATOM 431 O HOH 130 -2.497 11.188 -5.113 +ATOM 432 H1 HOH 130 -2.522 10.299 -4.760 +ATOM 433 H2 HOH 130 -1.985 11.686 -4.476 +ATOM 434 O HOH 131 -2.497 11.188 -2.011 +ATOM 435 H1 HOH 131 -3.066 11.679 -1.417 +ATOM 436 H2 HOH 131 -1.914 10.697 -1.433 +ATOM 437 O HOH 132 -2.497 11.188 1.091 +ATOM 438 H1 HOH 132 -2.362 11.550 1.967 +ATOM 439 H2 HOH 132 -1.614 11.066 0.744 +ATOM 440 O HOH 133 -2.497 11.188 4.193 +ATOM 441 H1 HOH 133 -3.044 10.678 3.596 +ATOM 442 H2 HOH 133 -1.700 10.668 4.294 +ATOM 443 O HOH 134 -2.497 11.188 7.295 +ATOM 444 H1 HOH 134 -2.219 11.329 8.200 +ATOM 445 H2 HOH 134 -3.077 10.428 7.338 +ATOM 446 O HOH 135 -2.497 11.188 10.397 +ATOM 447 H1 HOH 135 -1.560 11.353 10.495 +ATOM 448 H2 HOH 135 -2.580 10.778 9.537 +ATOM 449 O HOH 136 -2.497 14.290 -14.419 +ATOM 450 H1 HOH 136 -1.797 14.028 -13.822 +ATOM 451 H2 HOH 136 -3.300 14.176 -13.911 +ATOM 452 O HOH 137 -2.497 14.290 -11.317 +ATOM 453 H1 HOH 137 -2.352 14.337 -10.372 +ATOM 454 H2 HOH 137 -1.734 14.724 -11.699 +ATOM 455 O HOH 138 -2.497 14.290 -8.215 +ATOM 456 H1 HOH 138 -3.009 13.633 -7.744 +ATOM 457 H2 HOH 138 -2.916 14.351 -9.073 +ATOM 458 O HOH 139 -2.497 14.290 -5.113 +ATOM 459 H1 HOH 139 -1.956 14.329 -4.325 +ATOM 460 H2 HOH 139 -2.208 13.497 -5.563 +ATOM 461 O HOH 140 -2.497 14.290 -2.011 +ATOM 462 H1 HOH 140 -3.425 14.494 -2.130 +ATOM 463 H2 HOH 140 -2.271 14.684 -1.169 +ATOM 464 O HOH 141 -2.497 14.290 1.091 +ATOM 465 H1 HOH 141 -1.787 13.650 1.053 +ATOM 466 H2 HOH 141 -2.787 14.274 2.003 +ATOM 467 O HOH 142 -2.497 14.290 4.193 +ATOM 468 H1 HOH 142 -3.178 14.019 3.577 +ATOM 469 H2 HOH 142 -2.536 13.640 4.895 +ATOM 470 O HOH 143 -2.497 14.290 7.295 +ATOM 471 H1 HOH 143 -3.270 14.442 7.839 +ATOM 472 H2 HOH 143 -2.169 15.166 7.093 +ATOM 473 O HOH 144 -2.497 14.290 10.397 +ATOM 474 H1 HOH 144 -1.558 14.328 10.216 +ATOM 475 H2 HOH 144 -2.570 13.728 11.168 +ATOM 476 O HOH 145 -2.497 17.392 -11.317 +ATOM 477 H1 HOH 145 -1.575 17.536 -11.528 +ATOM 478 H2 HOH 145 -2.483 16.753 -10.606 +ATOM 479 O HOH 146 -2.497 17.392 -8.215 +ATOM 480 H1 HOH 146 -1.774 16.774 -8.319 +ATOM 481 H2 HOH 146 -2.761 17.301 -7.300 +ATOM 482 O HOH 147 -2.497 17.392 -5.113 +ATOM 483 H1 HOH 147 -1.800 17.844 -5.589 +ATOM 484 H2 HOH 147 -2.161 17.303 -4.222 +ATOM 485 O HOH 148 -2.497 17.392 -2.011 +ATOM 486 H1 HOH 148 -2.619 17.128 -1.099 +ATOM 487 H2 HOH 148 -2.323 18.332 -1.967 +ATOM 488 O HOH 149 -2.497 17.392 1.091 +ATOM 489 H1 HOH 149 -2.916 16.811 1.726 +ATOM 490 H2 HOH 149 -1.944 16.815 0.565 +ATOM 491 O HOH 150 -2.497 17.392 4.193 +ATOM 492 H1 HOH 150 -3.336 17.428 3.734 +ATOM 493 H2 HOH 150 -2.056 16.626 3.827 +ATOM 494 O HOH 151 -2.497 17.392 7.295 +ATOM 495 H1 HOH 151 -1.892 18.110 7.110 +ATOM 496 H2 HOH 151 -2.929 17.647 8.110 +ATOM 497 O HOH 152 -2.497 20.494 -2.011 +ATOM 498 H1 HOH 152 -1.860 21.004 -2.511 +ATOM 499 H2 HOH 152 -3.337 20.685 -2.429 +ATOM 500 O HOH 153 0.605 -10.526 -8.215 +ATOM 501 H1 HOH 153 0.344 -9.806 -7.642 +ATOM 502 H2 HOH 153 0.025 -10.452 -8.973 +ATOM 503 O HOH 154 0.605 -10.526 -5.113 +ATOM 504 H1 HOH 154 0.175 -10.915 -4.352 +ATOM 505 H2 HOH 154 0.271 -9.630 -5.145 +ATOM 506 O HOH 155 0.605 -10.526 -2.011 +ATOM 507 H1 HOH 155 0.870 -11.377 -1.663 +ATOM 508 H2 HOH 155 1.404 -10.162 -2.390 +ATOM 509 O HOH 156 0.605 -10.526 1.091 +ATOM 510 H1 HOH 156 0.606 -11.418 1.438 +ATOM 511 H2 HOH 156 0.290 -10.619 0.192 +ATOM 512 O HOH 157 0.605 -10.526 4.193 +ATOM 513 H1 HOH 157 0.999 -11.156 4.797 +ATOM 514 H2 HOH 157 -0.263 -10.354 4.558 +ATOM 515 O HOH 158 0.605 -7.424 -14.419 +ATOM 516 H1 HOH 158 1.058 -8.020 -15.016 +ATOM 517 H2 HOH 158 0.216 -7.997 -13.758 +ATOM 518 O HOH 159 0.605 -7.424 -11.317 +ATOM 519 H1 HOH 159 0.695 -6.860 -10.549 +ATOM 520 H2 HOH 159 -0.120 -7.042 -11.811 +ATOM 521 O HOH 160 0.605 -7.424 -8.215 +ATOM 522 H1 HOH 160 1.016 -7.078 -7.424 +ATOM 523 H2 HOH 160 0.008 -6.731 -8.498 +ATOM 524 O HOH 161 0.605 -7.424 -5.113 +ATOM 525 H1 HOH 161 -0.325 -7.243 -4.976 +ATOM 526 H2 HOH 161 0.851 -7.984 -4.377 +ATOM 527 O HOH 162 0.605 -7.424 -2.011 +ATOM 528 H1 HOH 162 0.805 -8.007 -1.279 +ATOM 529 H2 HOH 162 -0.213 -6.996 -1.759 +ATOM 530 O HOH 163 0.605 -7.424 1.091 +ATOM 531 H1 HOH 163 0.937 -6.800 1.736 +ATOM 532 H2 HOH 163 -0.294 -7.141 0.924 +ATOM 533 O HOH 164 0.605 -7.424 4.193 +ATOM 534 H1 HOH 164 -0.051 -8.060 3.908 +ATOM 535 H2 HOH 164 0.680 -7.565 5.137 +ATOM 536 O HOH 165 0.605 -7.424 7.295 +ATOM 537 H1 HOH 165 0.243 -6.629 6.904 +ATOM 538 H2 HOH 165 -0.005 -7.644 7.999 +ATOM 539 O HOH 166 0.605 -7.424 10.397 +ATOM 540 H1 HOH 166 0.186 -7.260 11.242 +ATOM 541 H2 HOH 166 0.918 -8.327 10.456 +ATOM 542 O HOH 167 0.605 -4.322 -14.419 +ATOM 543 H1 HOH 167 1.543 -4.489 -14.331 +ATOM 544 H2 HOH 167 0.417 -3.651 -13.764 +ATOM 545 O HOH 168 0.605 -4.322 -11.317 +ATOM 546 H1 HOH 168 0.573 -5.237 -11.038 +ATOM 547 H2 HOH 168 0.639 -4.364 -12.273 +ATOM 548 O HOH 169 0.605 -4.322 -8.215 +ATOM 549 H1 HOH 169 0.029 -3.563 -8.127 +ATOM 550 H2 HOH 169 0.390 -4.874 -7.463 +ATOM 551 O HOH 170 0.605 -4.322 -5.113 +ATOM 552 H1 HOH 170 -0.080 -4.268 -4.447 +ATOM 553 H2 HOH 170 1.257 -4.914 -4.739 +ATOM 554 O HOH 171 0.605 -4.322 -2.011 +ATOM 555 H1 HOH 171 1.101 -3.560 -1.713 +ATOM 556 H2 HOH 171 -0.104 -3.955 -2.538 +ATOM 557 O HOH 172 0.605 -4.322 1.091 +ATOM 558 H1 HOH 172 0.807 -3.633 0.459 +ATOM 559 H2 HOH 172 0.239 -5.032 0.563 +ATOM 560 O HOH 173 0.605 -4.322 4.193 +ATOM 561 H1 HOH 173 0.814 -4.126 5.106 +ATOM 562 H2 HOH 173 -0.352 -4.337 4.164 +ATOM 563 O HOH 174 0.605 -4.322 7.295 +ATOM 564 H1 HOH 174 0.577 -3.628 7.953 +ATOM 565 H2 HOH 174 0.699 -3.860 6.463 +ATOM 566 O HOH 175 0.605 -4.322 10.397 +ATOM 567 H1 HOH 175 1.388 -4.845 10.570 +ATOM 568 H2 HOH 175 0.075 -4.416 11.189 +ATOM 569 O HOH 176 0.605 -1.220 -17.521 +ATOM 570 H1 HOH 176 0.894 -1.960 -18.055 +ATOM 571 H2 HOH 176 0.544 -1.574 -16.634 +ATOM 572 O HOH 177 0.605 -1.220 -14.419 +ATOM 573 H1 HOH 177 1.328 -1.467 -13.844 +ATOM 574 H2 HOH 177 -0.101 -1.824 -14.190 +ATOM 575 O HOH 178 0.605 -1.220 -11.317 +ATOM 576 H1 HOH 178 -0.119 -1.766 -11.012 +ATOM 577 H2 HOH 178 1.361 -1.520 -10.813 +ATOM 578 O HOH 179 0.605 -1.220 -8.215 +ATOM 579 H1 HOH 179 1.356 -0.631 -8.153 +ATOM 580 H2 HOH 179 -0.148 -0.674 -7.987 +ATOM 581 O HOH 180 0.605 -1.220 -5.113 +ATOM 582 H1 HOH 180 -0.129 -1.197 -4.499 +ATOM 583 H2 HOH 180 1.169 -0.497 -4.840 +ATOM 584 O HOH 181 0.605 -1.220 -2.011 +ATOM 585 H1 HOH 181 0.376 -0.394 -2.436 +ATOM 586 H2 HOH 181 1.498 -1.088 -1.693 +ATOM 587 O HOH 182 0.605 -1.220 1.091 +ATOM 588 H1 HOH 182 -0.043 -0.653 0.672 +ATOM 589 H2 HOH 182 0.103 -1.726 1.730 +ATOM 590 O HOH 183 0.605 -1.220 4.193 +ATOM 591 H1 HOH 183 0.115 -1.297 3.375 +ATOM 592 H2 HOH 183 1.509 -1.068 3.918 +ATOM 593 O HOH 184 0.605 -1.220 7.295 +ATOM 594 H1 HOH 184 0.731 -0.482 6.699 +ATOM 595 H2 HOH 184 0.061 -0.868 8.000 +ATOM 596 O HOH 185 0.605 -1.220 10.397 +ATOM 597 H1 HOH 185 1.210 -1.310 9.661 +ATOM 598 H2 HOH 185 1.079 -1.585 11.144 +ATOM 599 O HOH 186 0.605 -1.220 13.499 +ATOM 600 H1 HOH 186 0.867 -1.921 14.096 +ATOM 601 H2 HOH 186 1.285 -1.210 12.826 +ATOM 602 O HOH 187 0.605 1.882 -17.521 +ATOM 603 H1 HOH 187 0.595 0.948 -17.313 +ATOM 604 H2 HOH 187 -0.022 1.975 -18.238 +ATOM 605 O HOH 188 0.605 1.882 -14.419 +ATOM 606 H1 HOH 188 0.943 1.328 -15.123 +ATOM 607 H2 HOH 188 0.857 2.770 -14.671 +ATOM 608 O HOH 189 0.605 1.882 -11.317 +ATOM 609 H1 HOH 189 -0.027 1.204 -11.076 +ATOM 610 H2 HOH 189 0.335 2.651 -10.815 +ATOM 611 O HOH 190 0.605 1.882 -8.215 +ATOM 612 H1 HOH 190 0.508 2.461 -7.459 +ATOM 613 H2 HOH 190 0.275 1.036 -7.913 +ATOM 614 O HOH 191 0.605 1.882 -5.113 +ATOM 615 H1 HOH 191 0.663 1.015 -4.713 +ATOM 616 H2 HOH 191 1.200 1.842 -5.861 +ATOM 617 O HOH 192 0.605 1.882 -2.011 +ATOM 618 H1 HOH 192 0.594 0.957 -1.766 +ATOM 619 H2 HOH 192 1.344 1.962 -2.613 +ATOM 620 O HOH 193 0.605 1.882 1.091 +ATOM 621 H1 HOH 193 0.009 2.431 0.581 +ATOM 622 H2 HOH 193 0.108 1.654 1.876 +ATOM 623 O HOH 194 0.605 1.882 4.193 +ATOM 624 H1 HOH 194 -0.253 1.637 3.846 +ATOM 625 H2 HOH 194 0.519 1.778 5.141 +ATOM 626 O HOH 195 0.605 1.882 7.295 +ATOM 627 H1 HOH 195 1.351 2.089 7.857 +ATOM 628 H2 HOH 195 0.667 2.507 6.573 +ATOM 629 O HOH 196 0.605 1.882 10.397 +ATOM 630 H1 HOH 196 0.013 2.065 11.127 +ATOM 631 H2 HOH 196 0.128 2.177 9.622 +ATOM 632 O HOH 197 0.605 1.882 13.499 +ATOM 633 H1 HOH 197 1.202 2.194 12.820 +ATOM 634 H2 HOH 197 1.141 1.846 14.291 +ATOM 635 O HOH 198 0.605 4.984 -17.521 +ATOM 636 H1 HOH 198 1.143 5.048 -18.310 +ATOM 637 H2 HOH 198 -0.078 5.644 -17.643 +ATOM 638 O HOH 199 0.605 4.984 -14.419 +ATOM 639 H1 HOH 199 1.552 5.049 -14.540 +ATOM 640 H2 HOH 199 0.498 4.692 -13.514 +ATOM 641 O HOH 200 0.605 4.984 -11.317 +ATOM 642 H1 HOH 200 0.659 4.357 -10.596 +ATOM 643 H2 HOH 200 1.441 4.897 -11.775 +ATOM 644 O HOH 201 0.605 4.984 -8.215 +ATOM 645 H1 HOH 201 0.708 4.299 -7.555 +ATOM 646 H2 HOH 201 1.494 5.152 -8.528 +ATOM 647 O HOH 202 0.605 4.984 -5.113 +ATOM 648 H1 HOH 202 0.025 5.743 -5.051 +ATOM 649 H2 HOH 202 1.405 5.326 -5.510 +ATOM 650 O HOH 203 0.605 4.984 1.091 +ATOM 651 H1 HOH 203 0.821 4.094 1.369 +ATOM 652 H2 HOH 203 0.868 5.536 1.827 +ATOM 653 O HOH 204 0.605 4.984 4.193 +ATOM 654 H1 HOH 204 0.659 4.200 3.646 +ATOM 655 H2 HOH 204 0.863 4.686 5.065 +ATOM 656 O HOH 205 0.605 4.984 7.295 +ATOM 657 H1 HOH 205 1.062 4.429 7.927 +ATOM 658 H2 HOH 205 0.228 5.688 7.823 +ATOM 659 O HOH 206 0.605 4.984 10.397 +ATOM 660 H1 HOH 206 0.127 4.325 9.895 +ATOM 661 H2 HOH 206 0.326 5.819 10.023 +ATOM 662 O HOH 207 0.605 4.984 13.499 +ATOM 663 H1 HOH 207 0.420 4.078 13.254 +ATOM 664 H2 HOH 207 1.519 5.118 13.250 +ATOM 665 O HOH 208 0.605 8.086 -17.521 +ATOM 666 H1 HOH 208 -0.049 7.485 -17.878 +ATOM 667 H2 HOH 208 1.174 8.288 -18.263 +ATOM 668 O HOH 209 0.605 8.086 -14.419 +ATOM 669 H1 HOH 209 -0.005 7.459 -14.806 +ATOM 670 H2 HOH 209 0.934 8.591 -15.163 +ATOM 671 O HOH 210 0.605 8.086 -11.317 +ATOM 672 H1 HOH 210 0.830 8.036 -10.388 +ATOM 673 H2 HOH 210 -0.047 7.397 -11.443 +ATOM 674 O HOH 211 0.605 8.086 -8.215 +ATOM 675 H1 HOH 211 0.839 8.695 -7.515 +ATOM 676 H2 HOH 211 -0.345 7.993 -8.145 +ATOM 677 O HOH 212 0.605 8.086 -5.113 +ATOM 678 H1 HOH 212 1.236 7.729 -4.489 +ATOM 679 H2 HOH 212 -0.213 8.145 -4.619 +ATOM 680 O HOH 213 0.605 8.086 -2.011 +ATOM 681 H1 HOH 213 1.065 7.287 -1.754 +ATOM 682 H2 HOH 213 -0.243 8.027 -1.572 +ATOM 683 O HOH 214 0.605 8.086 1.091 +ATOM 684 H1 HOH 214 0.413 7.149 1.061 +ATOM 685 H2 HOH 214 1.541 8.146 0.901 +ATOM 686 O HOH 215 0.605 8.086 4.193 +ATOM 687 H1 HOH 215 -0.332 7.902 4.264 +ATOM 688 H2 HOH 215 0.849 8.421 5.056 +ATOM 689 O HOH 216 0.605 8.086 7.295 +ATOM 690 H1 HOH 216 -0.038 7.960 6.598 +ATOM 691 H2 HOH 216 1.184 8.774 6.967 +ATOM 692 O HOH 217 0.605 8.086 10.397 +ATOM 693 H1 HOH 217 -0.076 7.508 10.742 +ATOM 694 H2 HOH 217 1.050 8.423 11.175 +ATOM 695 O HOH 218 0.605 8.086 13.499 +ATOM 696 H1 HOH 218 0.085 7.508 14.058 +ATOM 697 H2 HOH 218 0.299 7.901 12.612 +ATOM 698 O HOH 219 0.605 11.188 -17.521 +ATOM 699 H1 HOH 219 1.378 11.306 -18.073 +ATOM 700 H2 HOH 219 0.811 11.661 -16.715 +ATOM 701 O HOH 220 0.605 11.188 -14.419 +ATOM 702 H1 HOH 220 1.336 10.603 -14.224 +ATOM 703 H2 HOH 220 0.631 11.845 -13.724 +ATOM 704 O HOH 221 0.605 11.188 -11.317 +ATOM 705 H1 HOH 221 1.483 11.522 -11.500 +ATOM 706 H2 HOH 221 0.022 11.917 -11.531 +ATOM 707 O HOH 222 0.605 11.188 -8.215 +ATOM 708 H1 HOH 222 1.384 10.926 -7.725 +ATOM 709 H2 HOH 222 0.660 12.143 -8.260 +ATOM 710 O HOH 223 0.605 11.188 -5.113 +ATOM 711 H1 HOH 223 1.342 11.483 -4.579 +ATOM 712 H2 HOH 223 1.011 10.730 -5.849 +ATOM 713 O HOH 224 0.605 11.188 -2.011 +ATOM 714 H1 HOH 224 1.264 11.104 -1.323 +ATOM 715 H2 HOH 224 0.002 10.462 -1.856 +ATOM 716 O HOH 225 0.605 11.188 1.091 +ATOM 717 H1 HOH 225 0.223 10.627 1.766 +ATOM 718 H2 HOH 225 0.090 11.994 1.129 +ATOM 719 O HOH 226 0.605 11.188 4.193 +ATOM 720 H1 HOH 226 0.220 12.038 4.408 +ATOM 721 H2 HOH 226 0.332 11.022 3.291 +ATOM 722 O HOH 227 0.605 11.188 7.295 +ATOM 723 H1 HOH 227 1.217 10.546 7.653 +ATOM 724 H2 HOH 227 0.138 10.717 6.606 +ATOM 725 O HOH 228 0.605 11.188 10.397 +ATOM 726 H1 HOH 228 1.230 11.807 10.020 +ATOM 727 H2 HOH 228 1.111 10.703 11.049 +ATOM 728 O HOH 229 0.605 11.188 13.499 +ATOM 729 H1 HOH 229 0.620 10.377 12.991 +ATOM 730 H2 HOH 229 0.920 10.934 14.366 +ATOM 731 O HOH 230 0.605 14.290 -14.419 +ATOM 732 H1 HOH 230 1.146 14.902 -14.918 +ATOM 733 H2 HOH 230 -0.243 14.302 -14.864 +ATOM 734 O HOH 231 0.605 14.290 -11.317 +ATOM 735 H1 HOH 231 0.621 13.605 -10.649 +ATOM 736 H2 HOH 231 -0.233 14.733 -11.187 +ATOM 737 O HOH 232 0.605 14.290 -8.215 +ATOM 738 H1 HOH 232 1.113 15.057 -7.951 +ATOM 739 H2 HOH 232 -0.071 14.208 -7.543 +ATOM 740 O HOH 233 0.605 14.290 -5.113 +ATOM 741 H1 HOH 233 0.454 13.416 -4.754 +ATOM 742 H2 HOH 233 1.485 14.248 -5.487 +ATOM 743 O HOH 234 0.605 14.290 -2.011 +ATOM 744 H1 HOH 234 1.281 13.639 -1.824 +ATOM 745 H2 HOH 234 0.840 14.641 -2.870 +ATOM 746 O HOH 235 0.605 14.290 1.091 +ATOM 747 H1 HOH 235 0.955 13.635 1.694 +ATOM 748 H2 HOH 235 0.992 14.068 0.244 +ATOM 749 O HOH 236 0.605 14.290 4.193 +ATOM 750 H1 HOH 236 1.158 15.013 4.489 +ATOM 751 H2 HOH 236 0.822 14.186 3.267 +ATOM 752 O HOH 237 0.605 14.290 7.295 +ATOM 753 H1 HOH 237 -0.101 14.393 7.933 +ATOM 754 H2 HOH 237 1.145 15.072 7.408 +ATOM 755 O HOH 238 0.605 14.290 10.397 +ATOM 756 H1 HOH 238 -0.196 14.320 9.873 +ATOM 757 H2 HOH 238 0.600 13.419 10.793 +ATOM 758 O HOH 239 0.605 17.392 -14.419 +ATOM 759 H1 HOH 239 0.618 17.200 -15.357 +ATOM 760 H2 HOH 239 0.825 18.322 -14.362 +ATOM 761 O HOH 240 0.605 17.392 -11.317 +ATOM 762 H1 HOH 240 0.734 17.394 -10.369 +ATOM 763 H2 HOH 240 -0.309 17.652 -11.436 +ATOM 764 O HOH 241 0.605 17.392 -8.215 +ATOM 765 H1 HOH 241 0.788 18.107 -7.606 +ATOM 766 H2 HOH 241 1.448 16.955 -8.333 +ATOM 767 O HOH 242 0.605 17.392 -5.113 +ATOM 768 H1 HOH 242 0.224 18.225 -5.391 +ATOM 769 H2 HOH 242 -0.000 16.729 -5.445 +ATOM 770 O HOH 243 0.605 17.392 -2.011 +ATOM 771 H1 HOH 243 0.641 17.051 -2.904 +ATOM 772 H2 HOH 243 0.088 18.195 -2.081 +ATOM 773 O HOH 244 0.605 17.392 1.091 +ATOM 774 H1 HOH 244 0.054 17.986 1.601 +ATOM 775 H2 HOH 244 1.158 17.970 0.566 +ATOM 776 O HOH 245 0.605 17.392 4.193 +ATOM 777 H1 HOH 245 0.223 16.645 4.654 +ATOM 778 H2 HOH 245 1.118 17.001 3.486 +ATOM 779 O HOH 246 0.605 17.392 7.295 +ATOM 780 H1 HOH 246 1.054 17.266 6.460 +ATOM 781 H2 HOH 246 -0.323 17.289 7.086 +ATOM 782 O HOH 247 0.605 17.392 10.397 +ATOM 783 H1 HOH 247 0.182 17.063 11.190 +ATOM 784 H2 HOH 247 1.539 17.389 10.605 +ATOM 785 O HOH 248 0.605 20.494 -8.215 +ATOM 786 H1 HOH 248 -0.324 20.574 -7.997 +ATOM 787 H2 HOH 248 1.051 20.496 -7.369 +ATOM 788 O HOH 249 0.605 20.494 -5.113 +ATOM 789 H1 HOH 249 -0.238 20.072 -4.947 +ATOM 790 H2 HOH 249 0.628 20.618 -6.062 +ATOM 791 O HOH 250 0.605 20.494 -2.011 +ATOM 792 H1 HOH 250 0.377 21.151 -1.353 +ATOM 793 H2 HOH 250 0.851 21.003 -2.783 +ATOM 794 O HOH 251 0.605 20.494 1.091 +ATOM 795 H1 HOH 251 0.197 20.323 1.940 +ATOM 796 H2 HOH 251 0.269 19.804 0.520 +ATOM 797 O HOH 252 0.605 20.494 4.193 +ATOM 798 H1 HOH 252 0.348 20.581 5.111 +ATOM 799 H2 HOH 252 1.372 21.059 4.104 +ATOM 800 O HOH 253 3.707 -13.628 -5.113 +ATOM 801 H1 HOH 253 4.333 -14.017 -4.502 +ATOM 802 H2 HOH 253 3.701 -14.224 -5.862 +ATOM 803 O HOH 254 3.707 -13.628 -2.011 +ATOM 804 H1 HOH 254 3.425 -14.532 -1.867 +ATOM 805 H2 HOH 254 2.914 -13.171 -2.292 +ATOM 806 O HOH 255 3.707 -13.628 1.091 +ATOM 807 H1 HOH 255 2.983 -14.176 0.788 +ATOM 808 H2 HOH 255 4.493 -14.137 0.891 +ATOM 809 O HOH 256 3.707 -10.526 -11.317 +ATOM 810 H1 HOH 256 4.137 -11.035 -12.004 +ATOM 811 H2 HOH 256 4.067 -10.873 -10.501 +ATOM 812 O HOH 257 3.707 -10.526 -8.215 +ATOM 813 H1 HOH 257 4.643 -10.505 -8.019 +ATOM 814 H2 HOH 257 3.294 -10.104 -7.462 +ATOM 815 O HOH 258 3.707 -10.526 -5.113 +ATOM 816 H1 HOH 258 2.959 -10.240 -4.590 +ATOM 817 H2 HOH 258 4.090 -9.715 -5.447 +ATOM 818 O HOH 259 3.707 -10.526 -2.011 +ATOM 819 H1 HOH 259 2.807 -10.461 -1.692 +ATOM 820 H2 HOH 259 3.620 -10.841 -2.911 +ATOM 821 O HOH 260 3.707 -10.526 1.091 +ATOM 822 H1 HOH 260 3.579 -11.148 0.374 +ATOM 823 H2 HOH 260 4.335 -9.891 0.749 +ATOM 824 O HOH 261 3.707 -10.526 4.193 +ATOM 825 H1 HOH 261 4.097 -9.653 4.165 +ATOM 826 H2 HOH 261 4.273 -11.023 4.783 +ATOM 827 O HOH 262 3.707 -10.526 7.295 +ATOM 828 H1 HOH 262 4.273 -11.199 6.918 +ATOM 829 H2 HOH 262 3.612 -9.875 6.600 +ATOM 830 O HOH 263 3.707 -7.424 -14.419 +ATOM 831 H1 HOH 263 3.514 -6.590 -14.846 +ATOM 832 H2 HOH 263 3.363 -7.325 -13.532 +ATOM 833 O HOH 264 3.707 -7.424 -11.317 +ATOM 834 H1 HOH 264 4.407 -6.772 -11.299 +ATOM 835 H2 HOH 264 3.206 -7.261 -10.518 +ATOM 836 O HOH 265 3.707 -7.424 -8.215 +ATOM 837 H1 HOH 265 3.636 -7.430 -7.261 +ATOM 838 H2 HOH 265 3.373 -6.566 -8.475 +ATOM 839 O HOH 266 3.707 -7.424 -5.113 +ATOM 840 H1 HOH 266 3.513 -6.705 -5.714 +ATOM 841 H2 HOH 266 4.620 -7.287 -4.861 +ATOM 842 O HOH 267 3.707 -7.424 -2.011 +ATOM 843 H1 HOH 267 4.079 -6.984 -2.775 +ATOM 844 H2 HOH 267 2.769 -7.243 -2.063 +ATOM 845 O HOH 268 3.707 -7.424 1.091 +ATOM 846 H1 HOH 268 3.637 -7.954 1.885 +ATOM 847 H2 HOH 268 4.612 -7.542 0.803 +ATOM 848 O HOH 269 3.707 -7.424 4.193 +ATOM 849 H1 HOH 269 3.460 -6.525 4.408 +ATOM 850 H2 HOH 269 3.259 -7.959 4.848 +ATOM 851 O HOH 270 3.707 -7.424 7.295 +ATOM 852 H1 HOH 270 4.438 -7.466 7.911 +ATOM 853 H2 HOH 270 4.040 -7.837 6.499 +ATOM 854 O HOH 271 3.707 -7.424 10.397 +ATOM 855 H1 HOH 271 4.275 -7.245 11.146 +ATOM 856 H2 HOH 271 4.028 -8.254 10.045 +ATOM 857 O HOH 272 3.707 -4.322 -17.521 +ATOM 858 H1 HOH 272 3.673 -5.146 -17.036 +ATOM 859 H2 HOH 272 4.358 -3.797 -17.057 +ATOM 860 O HOH 273 3.707 -4.322 -14.419 +ATOM 861 H1 HOH 273 3.945 -3.694 -15.101 +ATOM 862 H2 HOH 273 3.825 -5.179 -14.830 +ATOM 863 O HOH 274 3.707 -4.322 -11.317 +ATOM 864 H1 HOH 274 4.466 -4.441 -11.887 +ATOM 865 H2 HOH 274 3.872 -4.902 -10.574 +ATOM 866 O HOH 275 3.707 -4.322 -8.215 +ATOM 867 H1 HOH 275 3.147 -5.014 -7.862 +ATOM 868 H2 HOH 275 4.519 -4.769 -8.454 +ATOM 869 O HOH 276 3.707 -4.322 -5.113 +ATOM 870 H1 HOH 276 2.959 -3.726 -5.151 +ATOM 871 H2 HOH 276 3.476 -4.952 -4.430 +ATOM 872 O HOH 277 3.707 -4.322 -2.011 +ATOM 873 H1 HOH 277 4.079 -4.677 -2.818 +ATOM 874 H2 HOH 277 3.221 -3.547 -2.291 +ATOM 875 O HOH 278 3.707 -4.322 1.091 +ATOM 876 H1 HOH 278 4.529 -4.508 0.638 +ATOM 877 H2 HOH 278 3.591 -5.059 1.691 +ATOM 878 O HOH 279 3.707 -4.322 4.193 +ATOM 879 H1 HOH 279 3.895 -3.428 3.910 +ATOM 880 H2 HOH 279 3.233 -4.218 5.018 +ATOM 881 O HOH 280 3.707 -4.322 7.295 +ATOM 882 H1 HOH 280 4.216 -4.772 7.969 +ATOM 883 H2 HOH 280 3.101 -3.765 7.784 +ATOM 884 O HOH 281 3.707 -4.322 10.397 +ATOM 885 H1 HOH 281 3.680 -4.936 9.664 +ATOM 886 H2 HOH 281 2.819 -4.336 10.754 +ATOM 887 O HOH 282 3.707 -4.322 13.499 +ATOM 888 H1 HOH 282 2.888 -4.635 13.883 +ATOM 889 H2 HOH 282 4.167 -3.902 14.225 +ATOM 890 O HOH 283 3.707 -1.220 -17.521 +ATOM 891 H1 HOH 283 3.884 -0.834 -18.379 +ATOM 892 H2 HOH 283 2.979 -1.822 -17.675 +ATOM 893 O HOH 284 3.707 -1.220 -14.419 +ATOM 894 H1 HOH 284 3.493 -0.971 -13.520 +ATOM 895 H2 HOH 284 2.991 -1.798 -14.685 +ATOM 896 O HOH 285 3.707 -1.220 -11.317 +ATOM 897 H1 HOH 285 3.439 -0.360 -11.641 +ATOM 898 H2 HOH 285 4.422 -1.035 -10.708 +ATOM 899 O HOH 286 3.707 -1.220 -8.215 +ATOM 900 H1 HOH 286 4.296 -1.271 -7.462 +ATOM 901 H2 HOH 286 3.842 -0.340 -8.567 +ATOM 902 O HOH 287 3.707 -1.220 -5.113 +ATOM 903 H1 HOH 287 3.223 -1.952 -4.731 +ATOM 904 H2 HOH 287 4.137 -0.801 -4.368 +ATOM 905 O HOH 288 3.707 -1.220 -2.011 +ATOM 906 H1 HOH 288 3.034 -1.883 -1.859 +ATOM 907 H2 HOH 288 4.319 -1.329 -1.284 +ATOM 908 O HOH 289 3.707 -1.220 1.091 +ATOM 909 H1 HOH 289 2.923 -0.812 1.458 +ATOM 910 H2 HOH 289 3.405 -2.065 0.759 +ATOM 911 O HOH 290 3.707 -1.220 4.193 +ATOM 912 H1 HOH 290 3.459 -0.578 4.858 +ATOM 913 H2 HOH 290 3.682 -2.061 4.650 +ATOM 914 O HOH 291 3.707 -1.220 7.295 +ATOM 915 H1 HOH 291 3.139 -1.820 7.779 +ATOM 916 H2 HOH 291 3.112 -0.560 6.940 +ATOM 917 O HOH 292 3.707 -1.220 10.397 +ATOM 918 H1 HOH 292 4.017 -2.125 10.434 +ATOM 919 H2 HOH 292 3.326 -1.133 9.524 +ATOM 920 O HOH 293 3.707 -1.220 13.499 +ATOM 921 H1 HOH 293 3.803 -2.127 13.210 +ATOM 922 H2 HOH 293 4.589 -0.855 13.439 +ATOM 923 O HOH 294 3.707 1.882 -20.623 +ATOM 924 H1 HOH 294 3.207 1.375 -21.263 +ATOM 925 H2 HOH 294 3.597 2.791 -20.900 +ATOM 926 O HOH 295 3.707 1.882 -17.521 +ATOM 927 H1 HOH 295 3.189 2.647 -17.773 +ATOM 928 H2 HOH 295 3.780 1.367 -18.325 +ATOM 929 O HOH 296 3.707 1.882 -14.419 +ATOM 930 H1 HOH 296 3.807 2.220 -13.530 +ATOM 931 H2 HOH 296 2.785 1.632 -14.478 +ATOM 932 O HOH 297 3.707 1.882 -11.317 +ATOM 933 H1 HOH 297 4.558 2.033 -10.907 +ATOM 934 H2 HOH 297 3.915 1.635 -12.218 +ATOM 935 O HOH 298 3.707 1.882 -5.113 +ATOM 936 H1 HOH 298 4.663 1.845 -5.121 +ATOM 937 H2 HOH 298 3.440 1.085 -4.656 +ATOM 938 O HOH 299 3.707 1.882 -2.011 +ATOM 939 H1 HOH 299 4.477 1.851 -2.579 +ATOM 940 H2 HOH 299 2.994 2.154 -2.588 +ATOM 941 O HOH 300 3.707 1.882 1.091 +ATOM 942 H1 HOH 300 3.489 0.952 1.032 +ATOM 943 H2 HOH 300 2.883 2.332 0.903 +ATOM 944 O HOH 301 3.707 1.882 4.193 +ATOM 945 H1 HOH 301 2.996 2.501 4.360 +ATOM 946 H2 HOH 301 4.296 1.988 4.940 +ATOM 947 O HOH 302 3.707 1.882 7.295 +ATOM 948 H1 HOH 302 4.132 1.751 8.143 +ATOM 949 H2 HOH 302 3.875 1.071 6.815 +ATOM 950 O HOH 303 3.707 1.882 10.397 +ATOM 951 H1 HOH 303 3.621 1.016 10.796 +ATOM 952 H2 HOH 303 2.932 2.360 10.692 +ATOM 953 O HOH 304 3.707 1.882 13.499 +ATOM 954 H1 HOH 304 4.212 1.474 12.796 +ATOM 955 H2 HOH 304 2.793 1.737 13.255 +ATOM 956 O HOH 305 3.707 1.882 16.601 +ATOM 957 H1 HOH 305 3.479 1.253 17.286 +ATOM 958 H2 HOH 305 3.093 1.697 15.891 +ATOM 959 O HOH 306 3.707 4.984 -20.623 +ATOM 960 H1 HOH 306 2.995 4.488 -21.028 +ATOM 961 H2 HOH 306 4.393 4.335 -20.467 +ATOM 962 O HOH 307 3.707 4.984 -17.521 +ATOM 963 H1 HOH 307 3.094 5.716 -17.586 +ATOM 964 H2 HOH 307 3.713 4.598 -18.397 +ATOM 965 O HOH 308 3.707 4.984 -14.419 +ATOM 966 H1 HOH 308 2.959 5.572 -14.315 +ATOM 967 H2 HOH 308 3.318 4.139 -14.645 +ATOM 968 O HOH 309 3.707 4.984 -11.317 +ATOM 969 H1 HOH 309 3.412 4.294 -11.911 +ATOM 970 H2 HOH 309 4.555 4.679 -10.996 +ATOM 971 O HOH 310 3.707 4.984 1.091 +ATOM 972 H1 HOH 310 2.982 5.250 0.526 +ATOM 973 H2 HOH 310 3.987 5.793 1.518 +ATOM 974 O HOH 311 3.707 4.984 4.193 +ATOM 975 H1 HOH 311 3.587 5.743 3.623 +ATOM 976 H2 HOH 311 4.594 4.679 4.004 +ATOM 977 O HOH 312 3.707 4.984 7.295 +ATOM 978 H1 HOH 312 2.907 4.460 7.258 +ATOM 979 H2 HOH 312 3.717 5.343 8.182 +ATOM 980 O HOH 313 3.707 4.984 10.397 +ATOM 981 H1 HOH 313 4.531 5.154 9.942 +ATOM 982 H2 HOH 313 3.295 4.282 9.894 +ATOM 983 O HOH 314 3.707 4.984 13.499 +ATOM 984 H1 HOH 314 3.632 5.500 12.697 +ATOM 985 H2 HOH 314 3.871 4.091 13.196 +ATOM 986 O HOH 315 3.707 4.984 16.601 +ATOM 987 H1 HOH 315 4.062 4.109 16.445 +ATOM 988 H2 HOH 315 4.346 5.577 16.206 +ATOM 989 O HOH 316 3.707 8.086 -20.623 +ATOM 990 H1 HOH 316 3.103 8.722 -21.007 +ATOM 991 H2 HOH 316 3.272 7.794 -19.823 +ATOM 992 O HOH 317 3.707 8.086 -17.521 +ATOM 993 H1 HOH 317 3.868 8.776 -16.878 +ATOM 994 H2 HOH 317 4.578 7.837 -17.829 +ATOM 995 O HOH 318 3.707 8.086 -14.419 +ATOM 996 H1 HOH 318 3.311 7.818 -13.590 +ATOM 997 H2 HOH 318 3.467 7.393 -15.035 +ATOM 998 O HOH 319 3.707 8.086 -11.317 +ATOM 999 H1 HOH 319 4.255 8.857 -11.174 +ATOM 1000 H2 HOH 319 2.817 8.388 -11.138 +ATOM 1001 O HOH 320 3.707 8.086 -8.215 +ATOM 1002 H1 HOH 320 3.799 7.262 -7.737 +ATOM 1003 H2 HOH 320 3.381 7.829 -9.077 +ATOM 1004 O HOH 321 3.707 8.086 -5.113 +ATOM 1005 H1 HOH 321 3.313 7.293 -5.477 +ATOM 1006 H2 HOH 321 4.274 7.771 -4.409 +ATOM 1007 O HOH 322 3.707 8.086 1.091 +ATOM 1008 H1 HOH 322 3.030 8.731 1.296 +ATOM 1009 H2 HOH 322 3.763 7.540 1.875 +ATOM 1010 O HOH 323 3.707 8.086 4.193 +ATOM 1011 H1 HOH 323 4.312 8.522 4.793 +ATOM 1012 H2 HOH 323 3.269 8.801 3.732 +ATOM 1013 O HOH 324 3.707 8.086 7.295 +ATOM 1014 H1 HOH 324 3.979 8.662 8.009 +ATOM 1015 H2 HOH 324 4.336 7.365 7.315 +ATOM 1016 O HOH 325 3.707 8.086 10.397 +ATOM 1017 H1 HOH 325 3.517 7.728 11.264 +ATOM 1018 H2 HOH 325 3.818 9.025 10.544 +ATOM 1019 O HOH 326 3.707 8.086 13.499 +ATOM 1020 H1 HOH 326 4.094 7.398 14.040 +ATOM 1021 H2 HOH 326 2.820 7.776 13.316 +ATOM 1022 O HOH 327 3.707 8.086 16.601 +ATOM 1023 H1 HOH 327 3.497 7.416 17.252 +ATOM 1024 H2 HOH 327 4.629 7.938 16.393 +ATOM 1025 O HOH 328 3.707 11.188 -17.521 +ATOM 1026 H1 HOH 328 2.901 11.258 -17.010 +ATOM 1027 H2 HOH 328 4.408 11.259 -16.874 +ATOM 1028 O HOH 329 3.707 11.188 -14.419 +ATOM 1029 H1 HOH 329 3.094 11.866 -14.136 +ATOM 1030 H2 HOH 329 4.570 11.587 -14.314 +ATOM 1031 O HOH 330 3.707 11.188 -11.317 +ATOM 1032 H1 HOH 330 3.852 12.132 -11.375 +ATOM 1033 H2 HOH 330 4.173 10.922 -10.525 +ATOM 1034 O HOH 331 3.707 11.188 -8.215 +ATOM 1035 H1 HOH 331 3.200 10.394 -8.385 +ATOM 1036 H2 HOH 331 4.619 10.901 -8.245 +ATOM 1037 O HOH 332 3.707 11.188 -5.113 +ATOM 1038 H1 HOH 332 3.222 11.997 -5.275 +ATOM 1039 H2 HOH 332 3.403 10.894 -4.255 +ATOM 1040 O HOH 333 3.707 11.188 -2.011 +ATOM 1041 H1 HOH 333 3.988 11.102 -2.922 +ATOM 1042 H2 HOH 333 4.472 11.540 -1.556 +ATOM 1043 O HOH 334 3.707 11.188 1.091 +ATOM 1044 H1 HOH 334 3.198 10.395 0.922 +ATOM 1045 H2 HOH 334 4.335 10.931 1.766 +ATOM 1046 O HOH 335 3.707 11.188 4.193 +ATOM 1047 H1 HOH 335 3.108 10.804 3.553 +ATOM 1048 H2 HOH 335 3.800 12.100 3.918 +ATOM 1049 O HOH 336 3.707 11.188 7.295 +ATOM 1050 H1 HOH 336 3.319 11.710 6.593 +ATOM 1051 H2 HOH 336 3.340 10.312 7.174 +ATOM 1052 O HOH 337 3.707 11.188 10.397 +ATOM 1053 H1 HOH 337 4.404 11.107 9.747 +ATOM 1054 H2 HOH 337 4.069 11.770 11.065 +ATOM 1055 O HOH 338 3.707 11.188 13.499 +ATOM 1056 H1 HOH 338 3.131 10.855 14.187 +ATOM 1057 H2 HOH 338 4.389 10.523 13.414 +ATOM 1058 O HOH 339 3.707 14.290 -17.521 +ATOM 1059 H1 HOH 339 4.006 14.860 -16.813 +ATOM 1060 H2 HOH 339 3.532 13.451 -17.096 +ATOM 1061 O HOH 340 3.707 14.290 -14.419 +ATOM 1062 H1 HOH 340 4.210 15.047 -14.120 +ATOM 1063 H2 HOH 340 4.314 13.804 -14.977 +ATOM 1064 O HOH 341 3.707 14.290 -11.317 +ATOM 1065 H1 HOH 341 3.082 14.798 -10.800 +ATOM 1066 H2 HOH 341 3.656 14.668 -12.195 +ATOM 1067 O HOH 342 3.707 14.290 -8.215 +ATOM 1068 H1 HOH 342 3.229 14.107 -7.406 +ATOM 1069 H2 HOH 342 3.135 13.965 -8.910 +ATOM 1070 O HOH 343 3.707 14.290 -5.113 +ATOM 1071 H1 HOH 343 2.992 14.751 -5.551 +ATOM 1072 H2 HOH 343 3.576 14.475 -4.183 +ATOM 1073 O HOH 344 3.707 14.290 -2.011 +ATOM 1074 H1 HOH 344 3.114 13.660 -1.602 +ATOM 1075 H2 HOH 344 4.572 13.886 -1.943 +ATOM 1076 O HOH 345 3.707 14.290 1.091 +ATOM 1077 H1 HOH 345 3.911 13.360 1.184 +ATOM 1078 H2 HOH 345 3.606 14.605 1.989 +ATOM 1079 O HOH 346 3.707 14.290 4.193 +ATOM 1080 H1 HOH 346 3.982 13.475 4.611 +ATOM 1081 H2 HOH 346 2.935 14.564 4.688 +ATOM 1082 O HOH 347 3.707 14.290 7.295 +ATOM 1083 H1 HOH 347 4.384 13.929 7.867 +ATOM 1084 H2 HOH 347 2.883 14.007 7.690 +ATOM 1085 O HOH 348 3.707 14.290 10.397 +ATOM 1086 H1 HOH 348 3.069 14.056 9.723 +ATOM 1087 H2 HOH 348 4.498 13.807 10.158 +ATOM 1088 O HOH 349 3.707 14.290 13.499 +ATOM 1089 H1 HOH 349 3.910 13.633 12.834 +ATOM 1090 H2 HOH 349 3.037 14.842 13.095 +ATOM 1091 O HOH 350 3.707 17.392 -14.419 +ATOM 1092 H1 HOH 350 4.506 17.148 -14.885 +ATOM 1093 H2 HOH 350 3.009 17.279 -15.064 +ATOM 1094 O HOH 351 3.707 17.392 -11.317 +ATOM 1095 H1 HOH 351 4.347 17.679 -10.666 +ATOM 1096 H2 HOH 351 2.860 17.504 -10.886 +ATOM 1097 O HOH 352 3.707 17.392 -8.215 +ATOM 1098 H1 HOH 352 4.361 17.663 -7.571 +ATOM 1099 H2 HOH 352 3.078 16.873 -7.714 +ATOM 1100 O HOH 353 3.707 17.392 -5.113 +ATOM 1101 H1 HOH 353 3.128 17.400 -5.875 +ATOM 1102 H2 HOH 353 3.455 18.168 -4.613 +ATOM 1103 O HOH 354 3.707 17.392 -2.011 +ATOM 1104 H1 HOH 354 3.793 18.107 -2.641 +ATOM 1105 H2 HOH 354 3.137 17.743 -1.327 +ATOM 1106 O HOH 355 3.707 17.392 1.091 +ATOM 1107 H1 HOH 355 4.149 16.708 1.593 +ATOM 1108 H2 HOH 355 3.134 16.917 0.489 +ATOM 1109 O HOH 356 3.707 17.392 4.193 +ATOM 1110 H1 HOH 356 3.459 17.036 5.046 +ATOM 1111 H2 HOH 356 3.175 18.182 4.100 +ATOM 1112 O HOH 357 3.707 17.392 7.295 +ATOM 1113 H1 HOH 357 3.092 17.609 6.595 +ATOM 1114 H2 HOH 357 3.152 17.196 8.050 +ATOM 1115 O HOH 358 3.707 17.392 10.397 +ATOM 1116 H1 HOH 358 2.938 16.916 10.710 +ATOM 1117 H2 HOH 358 3.983 16.915 9.615 +ATOM 1118 O HOH 359 3.707 20.494 -11.317 +ATOM 1119 H1 HOH 359 4.645 20.659 -11.224 +ATOM 1120 H2 HOH 359 3.589 20.293 -12.245 +ATOM 1121 O HOH 360 3.707 20.494 -8.215 +ATOM 1122 H1 HOH 360 4.031 21.336 -8.536 +ATOM 1123 H2 HOH 360 4.412 20.161 -7.660 +ATOM 1124 O HOH 361 3.707 20.494 -5.113 +ATOM 1125 H1 HOH 361 4.213 20.716 -5.895 +ATOM 1126 H2 HOH 361 3.901 19.571 -4.955 +ATOM 1127 O HOH 362 3.707 20.494 -2.011 +ATOM 1128 H1 HOH 362 3.190 19.965 -2.618 +ATOM 1129 H2 HOH 362 4.241 19.860 -1.534 +ATOM 1130 O HOH 363 3.707 20.494 1.091 +ATOM 1131 H1 HOH 363 3.189 21.041 0.501 +ATOM 1132 H2 HOH 363 4.097 19.831 0.523 +ATOM 1133 O HOH 364 3.707 20.494 4.193 +ATOM 1134 H1 HOH 364 3.247 19.992 3.521 +ATOM 1135 H2 HOH 364 3.281 20.242 5.012 +ATOM 1136 O HOH 365 3.707 20.494 7.295 +ATOM 1137 H1 HOH 365 3.495 20.699 6.385 +ATOM 1138 H2 HOH 365 4.406 19.843 7.238 +ATOM 1139 O HOH 366 3.707 23.596 -5.113 +ATOM 1140 H1 HOH 366 3.028 23.699 -5.780 +ATOM 1141 H2 HOH 366 4.521 23.826 -5.562 +ATOM 1142 O HOH 367 3.707 23.596 -2.011 +ATOM 1143 H1 HOH 367 4.243 23.016 -2.551 +ATOM 1144 H2 HOH 367 3.491 24.329 -2.588 +ATOM 1145 O HOH 368 3.707 23.596 1.091 +ATOM 1146 H1 HOH 368 4.100 23.899 1.909 +ATOM 1147 H2 HOH 368 4.306 22.922 0.773 +ATOM 1148 O HOH 369 6.809 -13.628 -8.215 +ATOM 1149 H1 HOH 369 6.200 -13.201 -8.817 +ATOM 1150 H2 HOH 369 6.375 -13.583 -7.363 +ATOM 1151 O HOH 370 6.809 -13.628 -5.113 +ATOM 1152 H1 HOH 370 7.114 -14.301 -5.722 +ATOM 1153 H2 HOH 370 7.008 -12.801 -5.551 +ATOM 1154 O HOH 371 6.809 -13.628 -2.011 +ATOM 1155 H1 HOH 371 7.488 -12.998 -2.251 +ATOM 1156 H2 HOH 371 5.987 -13.187 -2.222 +ATOM 1157 O HOH 372 6.809 -13.628 1.091 +ATOM 1158 H1 HOH 372 6.130 -13.024 1.390 +ATOM 1159 H2 HOH 372 7.572 -13.073 0.934 +ATOM 1160 O HOH 373 6.809 -13.628 4.193 +ATOM 1161 H1 HOH 373 7.731 -13.882 4.156 +ATOM 1162 H2 HOH 373 6.718 -12.954 3.520 +ATOM 1163 O HOH 374 6.809 -10.526 -11.317 +ATOM 1164 H1 HOH 374 6.254 -9.931 -11.822 +ATOM 1165 H2 HOH 374 6.242 -11.272 -11.119 +ATOM 1166 O HOH 375 6.809 -10.526 -8.215 +ATOM 1167 H1 HOH 375 7.576 -9.966 -8.331 +ATOM 1168 H2 HOH 375 7.136 -11.414 -8.359 +ATOM 1169 O HOH 376 6.809 -10.526 -5.113 +ATOM 1170 H1 HOH 376 7.001 -10.950 -4.276 +ATOM 1171 H2 HOH 376 6.239 -9.792 -4.885 +ATOM 1172 O HOH 377 6.809 -10.526 -2.011 +ATOM 1173 H1 HOH 377 6.222 -9.771 -2.032 +ATOM 1174 H2 HOH 377 7.287 -10.436 -1.187 +ATOM 1175 O HOH 378 6.809 -10.526 1.091 +ATOM 1176 H1 HOH 378 6.270 -10.765 1.845 +ATOM 1177 H2 HOH 378 6.676 -11.239 0.466 +ATOM 1178 O HOH 379 6.809 -10.526 4.193 +ATOM 1179 H1 HOH 379 6.478 -11.227 3.632 +ATOM 1180 H2 HOH 379 6.102 -10.365 4.817 +ATOM 1181 O HOH 380 6.809 -10.526 7.295 +ATOM 1182 H1 HOH 380 6.869 -11.409 6.929 +ATOM 1183 H2 HOH 380 7.417 -10.007 6.770 +ATOM 1184 O HOH 381 6.809 -7.424 -14.419 +ATOM 1185 H1 HOH 381 7.521 -7.836 -14.908 +ATOM 1186 H2 HOH 381 6.020 -7.643 -14.914 +ATOM 1187 O HOH 382 6.809 -7.424 -11.317 +ATOM 1188 H1 HOH 382 6.199 -7.158 -10.630 +ATOM 1189 H2 HOH 382 7.180 -6.603 -11.640 +ATOM 1190 O HOH 383 6.809 -7.424 -8.215 +ATOM 1191 H1 HOH 383 7.090 -6.572 -8.547 +ATOM 1192 H2 HOH 383 6.818 -7.995 -8.983 +ATOM 1193 O HOH 384 6.809 -7.424 -5.113 +ATOM 1194 H1 HOH 384 6.773 -6.934 -4.292 +ATOM 1195 H2 HOH 384 7.293 -8.220 -4.895 +ATOM 1196 O HOH 385 6.809 -7.424 -2.011 +ATOM 1197 H1 HOH 385 7.148 -7.670 -1.150 +ATOM 1198 H2 HOH 385 5.949 -7.842 -2.059 +ATOM 1199 O HOH 386 6.809 -7.424 1.091 +ATOM 1200 H1 HOH 386 6.699 -6.480 1.203 +ATOM 1201 H2 HOH 386 7.472 -7.667 1.737 +ATOM 1202 O HOH 387 6.809 -7.424 4.193 +ATOM 1203 H1 HOH 387 6.455 -6.912 4.920 +ATOM 1204 H2 HOH 387 6.045 -7.646 3.662 +ATOM 1205 O HOH 388 6.809 -7.424 7.295 +ATOM 1206 H1 HOH 388 7.631 -6.989 7.070 +ATOM 1207 H2 HOH 388 6.475 -6.933 8.046 +ATOM 1208 O HOH 389 6.809 -7.424 10.397 +ATOM 1209 H1 HOH 389 6.790 -6.707 9.764 +ATOM 1210 H2 HOH 389 7.689 -7.391 10.771 +ATOM 1211 O HOH 390 6.809 -4.322 -17.521 +ATOM 1212 H1 HOH 390 7.599 -4.079 -18.004 +ATOM 1213 H2 HOH 390 6.093 -4.164 -18.137 +ATOM 1214 O HOH 391 6.809 -4.322 -14.419 +ATOM 1215 H1 HOH 391 6.580 -4.695 -13.568 +ATOM 1216 H2 HOH 391 6.102 -4.601 -15.001 +ATOM 1217 O HOH 392 6.809 -4.322 -11.317 +ATOM 1218 H1 HOH 392 6.213 -4.816 -10.754 +ATOM 1219 H2 HOH 392 7.614 -4.246 -10.806 +ATOM 1220 O HOH 393 6.809 -4.322 -8.215 +ATOM 1221 H1 HOH 393 6.397 -4.201 -9.070 +ATOM 1222 H2 HOH 393 6.773 -5.266 -8.063 +ATOM 1223 O HOH 394 6.809 -4.322 -5.113 +ATOM 1224 H1 HOH 394 7.604 -4.167 -5.623 +ATOM 1225 H2 HOH 394 6.212 -3.623 -5.380 +ATOM 1226 O HOH 395 6.809 -4.322 -2.011 +ATOM 1227 H1 HOH 395 6.553 -5.130 -2.456 +ATOM 1228 H2 HOH 395 6.948 -4.584 -1.101 +ATOM 1229 O HOH 396 6.809 -4.322 1.091 +ATOM 1230 H1 HOH 396 7.340 -4.599 0.345 +ATOM 1231 H2 HOH 396 7.142 -4.836 1.827 +ATOM 1232 O HOH 397 6.809 -4.322 4.193 +ATOM 1233 H1 HOH 397 7.371 -3.976 4.886 +ATOM 1234 H2 HOH 397 6.310 -3.565 3.888 +ATOM 1235 O HOH 398 6.809 -4.322 7.295 +ATOM 1236 H1 HOH 398 7.129 -5.129 6.891 +ATOM 1237 H2 HOH 398 6.750 -4.528 8.228 +ATOM 1238 O HOH 399 6.809 -4.322 10.397 +ATOM 1239 H1 HOH 399 7.693 -4.602 10.632 +ATOM 1240 H2 HOH 399 6.924 -3.806 9.599 +ATOM 1241 O HOH 400 6.809 -4.322 13.499 +ATOM 1242 H1 HOH 400 6.603 -3.416 13.728 +ATOM 1243 H2 HOH 400 5.973 -4.783 13.567 +ATOM 1244 O HOH 401 6.809 -1.220 -20.623 +ATOM 1245 H1 HOH 401 7.627 -0.908 -20.238 +ATOM 1246 H2 HOH 401 6.876 -0.988 -21.549 +ATOM 1247 O HOH 402 6.809 -1.220 -17.521 +ATOM 1248 H1 HOH 402 6.413 -1.518 -16.703 +ATOM 1249 H2 HOH 402 6.154 -0.639 -17.908 +ATOM 1250 O HOH 403 6.809 -1.220 -14.419 +ATOM 1251 H1 HOH 403 7.574 -0.850 -13.979 +ATOM 1252 H2 HOH 403 6.194 -0.490 -14.488 +ATOM 1253 O HOH 404 6.809 -1.220 -11.317 +ATOM 1254 H1 HOH 404 7.523 -0.734 -11.728 +ATOM 1255 H2 HOH 404 7.234 -1.980 -10.920 +ATOM 1256 O HOH 405 6.809 -1.220 -8.215 +ATOM 1257 H1 HOH 405 6.427 -1.860 -7.615 +ATOM 1258 H2 HOH 405 7.709 -1.519 -8.341 +ATOM 1259 O HOH 406 6.809 -1.220 -5.113 +ATOM 1260 H1 HOH 406 6.680 -1.467 -4.198 +ATOM 1261 H2 HOH 406 6.660 -2.029 -5.603 +ATOM 1262 O HOH 407 6.809 -1.220 -2.011 +ATOM 1263 H1 HOH 407 7.717 -1.347 -2.285 +ATOM 1264 H2 HOH 407 6.445 -0.619 -2.660 +ATOM 1265 O HOH 408 6.809 -1.220 1.091 +ATOM 1266 H1 HOH 408 6.310 -1.286 1.905 +ATOM 1267 H2 HOH 408 7.292 -0.398 1.171 +ATOM 1268 O HOH 409 6.809 -1.220 4.193 +ATOM 1269 H1 HOH 409 7.137 -1.714 3.442 +ATOM 1270 H2 HOH 409 6.372 -0.461 3.808 +ATOM 1271 O HOH 410 6.809 -1.220 7.295 +ATOM 1272 H1 HOH 410 6.114 -1.865 7.165 +ATOM 1273 H2 HOH 410 6.611 -0.822 8.143 +ATOM 1274 O HOH 411 6.809 -1.220 10.397 +ATOM 1275 H1 HOH 411 7.237 -1.779 9.749 +ATOM 1276 H2 HOH 411 6.656 -0.394 9.938 +ATOM 1277 O HOH 412 6.809 -1.220 13.499 +ATOM 1278 H1 HOH 412 7.246 -1.962 13.082 +ATOM 1279 H2 HOH 412 7.495 -0.797 14.015 +ATOM 1280 O HOH 413 6.809 -1.220 16.601 +ATOM 1281 H1 HOH 413 6.251 -1.626 15.938 +ATOM 1282 H2 HOH 413 7.543 -1.826 16.702 +ATOM 1283 O HOH 414 6.809 1.882 -20.623 +ATOM 1284 H1 HOH 414 5.931 2.193 -20.403 +ATOM 1285 H2 HOH 414 6.686 1.358 -21.415 +ATOM 1286 O HOH 415 6.809 1.882 -17.521 +ATOM 1287 H1 HOH 415 7.730 2.098 -17.377 +ATOM 1288 H2 HOH 415 6.502 1.562 -16.673 +ATOM 1289 O HOH 416 6.809 1.882 -14.419 +ATOM 1290 H1 HOH 416 7.495 2.376 -14.867 +ATOM 1291 H2 HOH 416 6.123 1.772 -15.078 +ATOM 1292 O HOH 417 6.809 1.882 -11.317 +ATOM 1293 H1 HOH 417 7.320 2.685 -11.412 +ATOM 1294 H2 HOH 417 7.463 1.193 -11.201 +ATOM 1295 O HOH 418 6.809 1.882 -5.113 +ATOM 1296 H1 HOH 418 6.998 0.962 -4.928 +ATOM 1297 H2 HOH 418 7.566 2.356 -4.770 +ATOM 1298 O HOH 419 6.809 1.882 -2.011 +ATOM 1299 H1 HOH 419 6.811 0.927 -2.068 +ATOM 1300 H2 HOH 419 7.266 2.171 -2.800 +ATOM 1301 O HOH 420 6.809 1.882 1.091 +ATOM 1302 H1 HOH 420 6.152 2.317 0.548 +ATOM 1303 H2 HOH 420 6.392 1.065 1.363 +ATOM 1304 O HOH 421 6.809 1.882 4.193 +ATOM 1305 H1 HOH 421 7.293 1.260 3.649 +ATOM 1306 H2 HOH 421 7.333 1.962 4.990 +ATOM 1307 O HOH 422 6.809 1.882 7.295 +ATOM 1308 H1 HOH 422 6.271 1.732 8.073 +ATOM 1309 H2 HOH 422 6.221 2.315 6.677 +ATOM 1310 O HOH 423 6.809 1.882 10.397 +ATOM 1311 H1 HOH 423 7.098 1.277 9.715 +ATOM 1312 H2 HOH 423 7.492 1.834 11.066 +ATOM 1313 O HOH 424 6.809 1.882 13.499 +ATOM 1314 H1 HOH 424 6.633 1.364 14.285 +ATOM 1315 H2 HOH 424 6.588 1.299 12.773 +ATOM 1316 O HOH 425 6.809 1.882 16.601 +ATOM 1317 H1 HOH 425 7.668 1.839 16.182 +ATOM 1318 H2 HOH 425 6.203 1.557 15.936 +ATOM 1319 O HOH 426 6.809 4.984 -20.623 +ATOM 1320 H1 HOH 426 6.605 5.873 -20.912 +ATOM 1321 H2 HOH 426 7.153 5.092 -19.737 +ATOM 1322 O HOH 427 6.809 4.984 -17.521 +ATOM 1323 H1 HOH 427 7.429 4.649 -16.875 +ATOM 1324 H2 HOH 427 5.968 4.606 -17.265 +ATOM 1325 O HOH 428 6.809 4.984 -14.419 +ATOM 1326 H1 HOH 428 7.127 5.826 -14.743 +ATOM 1327 H2 HOH 428 5.964 4.865 -14.852 +ATOM 1328 O HOH 429 6.809 4.984 -11.317 +ATOM 1329 H1 HOH 429 7.499 5.105 -10.665 +ATOM 1330 H2 HOH 429 6.118 4.514 -10.851 +ATOM 1331 O HOH 430 6.809 4.984 1.091 +ATOM 1332 H1 HOH 430 6.923 5.912 1.297 +ATOM 1333 H2 HOH 430 7.218 4.876 0.233 +ATOM 1334 O HOH 431 6.809 4.984 4.193 +ATOM 1335 H1 HOH 431 6.533 4.323 3.559 +ATOM 1336 H2 HOH 431 6.832 4.519 5.029 +ATOM 1337 O HOH 432 6.809 4.984 7.295 +ATOM 1338 H1 HOH 432 7.432 5.024 6.570 +ATOM 1339 H2 HOH 432 5.958 4.866 6.873 +ATOM 1340 O HOH 433 6.809 4.984 10.397 +ATOM 1341 H1 HOH 433 6.981 5.484 11.195 +ATOM 1342 H2 HOH 433 7.466 5.293 9.774 +ATOM 1343 O HOH 434 6.809 4.984 13.499 +ATOM 1344 H1 HOH 434 5.881 4.813 13.341 +ATOM 1345 H2 HOH 434 6.836 5.363 14.378 +ATOM 1346 O HOH 435 6.809 4.984 16.601 +ATOM 1347 H1 HOH 435 7.622 5.099 16.110 +ATOM 1348 H2 HOH 435 6.876 4.105 16.974 +ATOM 1349 O HOH 436 6.809 8.086 -20.623 +ATOM 1350 H1 HOH 436 6.378 8.661 -21.255 +ATOM 1351 H2 HOH 436 7.735 8.120 -20.862 +ATOM 1352 O HOH 437 6.809 8.086 -17.521 +ATOM 1353 H1 HOH 437 6.218 7.397 -17.823 +ATOM 1354 H2 HOH 437 6.246 8.691 -17.039 +ATOM 1355 O HOH 438 6.809 8.086 -14.419 +ATOM 1356 H1 HOH 438 6.284 7.800 -13.672 +ATOM 1357 H2 HOH 438 6.199 8.582 -14.965 +ATOM 1358 O HOH 439 6.809 8.086 -11.317 +ATOM 1359 H1 HOH 439 6.617 8.684 -12.040 +ATOM 1360 H2 HOH 439 6.387 8.485 -10.557 +ATOM 1361 O HOH 440 6.809 8.086 -8.215 +ATOM 1362 H1 HOH 440 7.263 8.914 -8.058 +ATOM 1363 H2 HOH 440 6.706 8.045 -9.166 +ATOM 1364 O HOH 441 6.809 8.086 -5.113 +ATOM 1365 H1 HOH 441 6.228 7.802 -4.407 +ATOM 1366 H2 HOH 441 7.331 8.788 -4.726 +ATOM 1367 O HOH 442 6.809 8.086 1.091 +ATOM 1368 H1 HOH 442 7.145 8.852 1.555 +ATOM 1369 H2 HOH 442 6.081 8.423 0.569 +ATOM 1370 O HOH 443 6.809 8.086 4.193 +ATOM 1371 H1 HOH 443 6.006 8.094 4.714 +ATOM 1372 H2 HOH 443 7.273 8.881 4.454 +ATOM 1373 O HOH 444 6.809 8.086 7.295 +ATOM 1374 H1 HOH 444 7.108 8.905 6.901 +ATOM 1375 H2 HOH 444 6.199 8.359 7.981 +ATOM 1376 O HOH 445 6.809 8.086 10.397 +ATOM 1377 H1 HOH 445 7.447 7.595 10.915 +ATOM 1378 H2 HOH 445 6.196 7.423 10.080 +ATOM 1379 O HOH 446 6.809 8.086 13.499 +ATOM 1380 H1 HOH 446 6.399 8.691 12.881 +ATOM 1381 H2 HOH 446 6.221 7.332 13.522 +ATOM 1382 O HOH 447 6.809 8.086 16.601 +ATOM 1383 H1 HOH 447 6.064 8.196 16.011 +ATOM 1384 H2 HOH 447 6.815 7.152 16.810 +ATOM 1385 O HOH 448 6.809 11.188 -20.623 +ATOM 1386 H1 HOH 448 6.940 11.939 -21.202 +ATOM 1387 H2 HOH 448 6.599 10.465 -21.214 +ATOM 1388 O HOH 449 6.809 11.188 -17.521 +ATOM 1389 H1 HOH 449 6.159 10.485 -17.509 +ATOM 1390 H2 HOH 449 7.314 11.062 -16.719 +ATOM 1391 O HOH 450 6.809 11.188 -14.419 +ATOM 1392 H1 HOH 450 6.342 11.879 -14.889 +ATOM 1393 H2 HOH 450 7.560 10.985 -14.976 +ATOM 1394 O HOH 451 6.809 11.188 -11.317 +ATOM 1395 H1 HOH 451 6.772 11.565 -10.438 +ATOM 1396 H2 HOH 451 7.352 11.798 -11.817 +ATOM 1397 O HOH 452 6.809 11.188 -8.215 +ATOM 1398 H1 HOH 452 6.928 10.762 -7.366 +ATOM 1399 H2 HOH 452 6.073 10.725 -8.615 +ATOM 1400 O HOH 453 6.809 11.188 -5.113 +ATOM 1401 H1 HOH 453 7.430 11.402 -4.417 +ATOM 1402 H2 HOH 453 5.971 11.526 -4.799 +ATOM 1403 O HOH 454 6.809 11.188 -2.011 +ATOM 1404 H1 HOH 454 7.364 11.937 -1.795 +ATOM 1405 H2 HOH 454 7.077 10.505 -1.396 +ATOM 1406 O HOH 455 6.809 11.188 1.091 +ATOM 1407 H1 HOH 455 7.356 10.694 0.481 +ATOM 1408 H2 HOH 455 6.648 12.021 0.648 +ATOM 1409 O HOH 456 6.809 11.188 4.193 +ATOM 1410 H1 HOH 456 6.447 11.133 3.309 +ATOM 1411 H2 HOH 456 7.601 10.652 4.162 +ATOM 1412 O HOH 457 6.809 11.188 7.295 +ATOM 1413 H1 HOH 457 7.121 10.531 6.673 +ATOM 1414 H2 HOH 457 6.023 10.800 7.680 +ATOM 1415 O HOH 458 6.809 11.188 10.397 +ATOM 1416 H1 HOH 458 6.196 10.466 10.533 +ATOM 1417 H2 HOH 458 7.128 11.400 11.274 +ATOM 1418 O HOH 459 6.809 11.188 13.499 +ATOM 1419 H1 HOH 459 7.474 11.868 13.606 +ATOM 1420 H2 HOH 459 7.053 10.738 12.691 +ATOM 1421 O HOH 460 6.809 11.188 16.601 +ATOM 1422 H1 HOH 460 6.685 10.247 16.724 +ATOM 1423 H2 HOH 460 6.266 11.405 15.844 +ATOM 1424 O HOH 461 6.809 14.290 -17.521 +ATOM 1425 H1 HOH 461 6.463 14.100 -18.393 +ATOM 1426 H2 HOH 461 7.432 13.584 -17.351 +ATOM 1427 O HOH 462 6.809 14.290 -14.419 +ATOM 1428 H1 HOH 462 6.144 14.741 -13.900 +ATOM 1429 H2 HOH 462 6.315 13.852 -15.112 +ATOM 1430 O HOH 463 6.809 14.290 -11.317 +ATOM 1431 H1 HOH 463 6.084 13.758 -11.645 +ATOM 1432 H2 HOH 463 6.471 14.686 -10.514 +ATOM 1433 O HOH 464 6.809 14.290 -8.215 +ATOM 1434 H1 HOH 464 6.250 13.745 -7.662 +ATOM 1435 H2 HOH 464 7.384 13.669 -8.662 +ATOM 1436 O HOH 465 6.809 14.290 -5.113 +ATOM 1437 H1 HOH 465 6.094 13.874 -4.633 +ATOM 1438 H2 HOH 465 6.482 14.370 -6.009 +ATOM 1439 O HOH 466 6.809 14.290 -2.011 +ATOM 1440 H1 HOH 466 7.558 14.469 -2.579 +ATOM 1441 H2 HOH 466 6.304 15.103 -2.018 +ATOM 1442 O HOH 467 6.809 14.290 1.091 +ATOM 1443 H1 HOH 467 7.485 13.993 0.483 +ATOM 1444 H2 HOH 467 6.970 13.790 1.891 +ATOM 1445 O HOH 468 6.809 14.290 4.193 +ATOM 1446 H1 HOH 468 6.009 14.337 3.670 +ATOM 1447 H2 HOH 468 7.208 13.455 3.949 +ATOM 1448 O HOH 469 6.809 14.290 7.295 +ATOM 1449 H1 HOH 469 7.322 13.540 6.996 +ATOM 1450 H2 HOH 469 6.247 13.937 7.984 +ATOM 1451 O HOH 470 6.809 14.290 10.397 +ATOM 1452 H1 HOH 470 6.417 14.519 11.240 +ATOM 1453 H2 HOH 470 7.267 15.085 10.123 +ATOM 1454 O HOH 471 6.809 14.290 13.499 +ATOM 1455 H1 HOH 471 7.541 14.734 13.927 +ATOM 1456 H2 HOH 471 7.221 13.638 12.933 +ATOM 1457 O HOH 472 6.809 17.392 -14.419 +ATOM 1458 H1 HOH 472 7.008 17.656 -15.317 +ATOM 1459 H2 HOH 472 6.126 18.000 -14.136 +ATOM 1460 O HOH 473 6.809 17.392 -11.317 +ATOM 1461 H1 HOH 473 7.427 18.021 -11.689 +ATOM 1462 H2 HOH 473 6.227 17.921 -10.772 +ATOM 1463 O HOH 474 6.809 17.392 -8.215 +ATOM 1464 H1 HOH 474 6.586 16.839 -7.467 +ATOM 1465 H2 HOH 474 6.296 17.034 -8.939 +ATOM 1466 O HOH 475 6.809 17.392 -5.113 +ATOM 1467 H1 HOH 475 7.402 17.182 -4.392 +ATOM 1468 H2 HOH 475 6.750 18.347 -5.105 +ATOM 1469 O HOH 476 6.809 17.392 -2.011 +ATOM 1470 H1 HOH 476 5.873 17.571 -2.095 +ATOM 1471 H2 HOH 476 7.099 17.959 -1.297 +ATOM 1472 O HOH 477 6.809 17.392 1.091 +ATOM 1473 H1 HOH 477 7.158 18.198 0.710 +ATOM 1474 H2 HOH 477 5.981 17.249 0.634 +ATOM 1475 O HOH 478 6.809 17.392 4.193 +ATOM 1476 H1 HOH 478 6.208 16.833 3.702 +ATOM 1477 H2 HOH 478 7.680 17.098 3.930 +ATOM 1478 O HOH 479 6.809 17.392 7.295 +ATOM 1479 H1 HOH 479 6.140 17.160 7.938 +ATOM 1480 H2 HOH 479 6.786 18.348 7.260 +ATOM 1481 O HOH 480 6.809 17.392 10.397 +ATOM 1482 H1 HOH 480 7.145 17.365 11.293 +ATOM 1483 H2 HOH 480 7.424 17.955 9.927 +ATOM 1484 O HOH 481 6.809 20.494 -11.317 +ATOM 1485 H1 HOH 481 7.383 20.233 -10.598 +ATOM 1486 H2 HOH 481 7.401 20.644 -12.054 +ATOM 1487 O HOH 482 6.809 20.494 -8.215 +ATOM 1488 H1 HOH 482 6.612 20.629 -7.288 +ATOM 1489 H2 HOH 482 7.513 21.115 -8.404 +ATOM 1490 O HOH 483 6.809 20.494 -5.113 +ATOM 1491 H1 HOH 483 6.807 19.579 -4.835 +ATOM 1492 H2 HOH 483 7.736 20.722 -5.180 +ATOM 1493 O HOH 484 6.809 20.494 -2.011 +ATOM 1494 H1 HOH 484 7.305 20.011 -1.351 +ATOM 1495 H2 HOH 484 7.323 20.402 -2.813 +ATOM 1496 O HOH 485 6.809 20.494 1.091 +ATOM 1497 H1 HOH 485 6.182 20.486 1.814 +ATOM 1498 H2 HOH 485 7.128 21.396 1.061 +ATOM 1499 O HOH 486 6.809 20.494 4.193 +ATOM 1500 H1 HOH 486 7.241 20.550 5.045 +ATOM 1501 H2 HOH 486 7.018 21.323 3.763 +ATOM 1502 O HOH 487 6.809 20.494 7.295 +ATOM 1503 H1 HOH 487 7.492 20.384 6.634 +ATOM 1504 H2 HOH 487 6.757 21.440 7.432 +ATOM 1505 O HOH 488 6.809 23.596 -8.215 +ATOM 1506 H1 HOH 488 6.202 22.955 -7.846 +ATOM 1507 H2 HOH 488 7.677 23.267 -7.985 +ATOM 1508 O HOH 489 6.809 23.596 -5.113 +ATOM 1509 H1 HOH 489 6.580 23.945 -4.252 +ATOM 1510 H2 HOH 489 7.765 23.635 -5.141 +ATOM 1511 O HOH 490 6.809 23.596 -2.011 +ATOM 1512 H1 HOH 490 6.352 24.326 -1.593 +ATOM 1513 H2 HOH 490 6.981 22.982 -1.298 +ATOM 1514 O HOH 491 6.809 23.596 1.091 +ATOM 1515 H1 HOH 491 6.734 24.427 1.560 +ATOM 1516 H2 HOH 491 6.030 23.104 1.350 +ATOM 1517 O HOH 492 6.809 23.596 4.193 +ATOM 1518 H1 HOH 492 6.955 23.345 3.281 +ATOM 1519 H2 HOH 492 6.093 24.231 4.156 +ATOM 1520 O HOH 493 9.911 -13.628 -8.215 +ATOM 1521 H1 HOH 493 9.124 -13.342 -8.679 +ATOM 1522 H2 HOH 493 10.196 -14.411 -8.687 +ATOM 1523 O HOH 494 9.911 -13.628 -5.113 +ATOM 1524 H1 HOH 494 9.527 -13.203 -5.879 +ATOM 1525 H2 HOH 494 9.343 -13.372 -4.387 +ATOM 1526 O HOH 495 9.911 -13.628 -2.011 +ATOM 1527 H1 HOH 495 9.912 -14.552 -1.760 +ATOM 1528 H2 HOH 495 9.021 -13.330 -1.823 +ATOM 1529 O HOH 496 9.911 -13.628 1.091 +ATOM 1530 H1 HOH 496 9.141 -13.474 0.544 +ATOM 1531 H2 HOH 496 9.798 -14.521 1.417 +ATOM 1532 O HOH 497 9.911 -13.628 4.193 +ATOM 1533 H1 HOH 497 9.780 -14.576 4.165 +ATOM 1534 H2 HOH 497 10.705 -13.481 3.680 +ATOM 1535 O HOH 498 9.911 -10.526 -14.419 +ATOM 1536 H1 HOH 498 10.566 -10.620 -13.727 +ATOM 1537 H2 HOH 498 9.115 -10.906 -14.049 +ATOM 1538 O HOH 499 9.911 -10.526 -11.317 +ATOM 1539 H1 HOH 499 10.459 -11.105 -10.787 +ATOM 1540 H2 HOH 499 9.027 -10.650 -10.972 +ATOM 1541 O HOH 500 9.911 -10.526 -8.215 +ATOM 1542 H1 HOH 500 9.872 -9.634 -8.559 +ATOM 1543 H2 HOH 500 10.262 -11.047 -8.937 +ATOM 1544 O HOH 501 9.911 -10.526 -5.113 +ATOM 1545 H1 HOH 501 9.702 -9.693 -4.691 +ATOM 1546 H2 HOH 501 10.336 -10.280 -5.934 +ATOM 1547 O HOH 502 9.911 -10.526 -2.011 +ATOM 1548 H1 HOH 502 10.676 -10.164 -1.565 +ATOM 1549 H2 HOH 502 10.264 -11.220 -2.568 +ATOM 1550 O HOH 503 9.911 -10.526 1.091 +ATOM 1551 H1 HOH 503 9.126 -10.902 1.489 +ATOM 1552 H2 HOH 503 10.121 -11.119 0.369 +ATOM 1553 O HOH 504 9.911 -10.526 4.193 +ATOM 1554 H1 HOH 504 9.280 -10.878 3.565 +ATOM 1555 H2 HOH 504 10.560 -10.075 3.654 +ATOM 1556 O HOH 505 9.911 -10.526 7.295 +ATOM 1557 H1 HOH 505 9.920 -11.440 7.581 +ATOM 1558 H2 HOH 505 9.036 -10.213 7.523 +ATOM 1559 O HOH 506 9.911 -10.526 10.397 +ATOM 1560 H1 HOH 506 9.158 -10.440 10.981 +ATOM 1561 H2 HOH 506 9.886 -9.738 9.855 +ATOM 1562 O HOH 507 9.911 -7.424 -17.521 +ATOM 1563 H1 HOH 507 10.681 -7.395 -18.089 +ATOM 1564 H2 HOH 507 10.006 -8.240 -17.030 +ATOM 1565 O HOH 508 9.911 -7.424 -14.419 +ATOM 1566 H1 HOH 508 9.068 -7.873 -14.471 +ATOM 1567 H2 HOH 508 10.264 -7.674 -13.566 +ATOM 1568 O HOH 509 9.911 -7.424 -11.317 +ATOM 1569 H1 HOH 509 9.670 -7.006 -12.144 +ATOM 1570 H2 HOH 509 10.491 -8.142 -11.571 +ATOM 1571 O HOH 510 9.911 -7.424 -8.215 +ATOM 1572 H1 HOH 510 10.204 -8.291 -7.935 +ATOM 1573 H2 HOH 510 9.484 -7.576 -9.058 +ATOM 1574 O HOH 511 9.911 -7.424 -5.113 +ATOM 1575 H1 HOH 511 10.706 -7.165 -4.647 +ATOM 1576 H2 HOH 511 10.141 -7.352 -6.039 +ATOM 1577 O HOH 512 9.911 -7.424 -2.011 +ATOM 1578 H1 HOH 512 10.494 -7.280 -2.756 +ATOM 1579 H2 HOH 512 10.289 -6.900 -1.305 +ATOM 1580 O HOH 513 9.911 -7.424 1.091 +ATOM 1581 H1 HOH 513 10.187 -8.315 0.874 +ATOM 1582 H2 HOH 513 10.039 -6.930 0.282 +ATOM 1583 O HOH 514 9.911 -7.424 4.193 +ATOM 1584 H1 HOH 514 9.205 -7.842 3.700 +ATOM 1585 H2 HOH 514 10.616 -8.071 4.195 +ATOM 1586 O HOH 515 9.911 -7.424 7.295 +ATOM 1587 H1 HOH 515 10.592 -7.411 7.967 +ATOM 1588 H2 HOH 515 10.146 -8.160 6.730 +ATOM 1589 O HOH 516 9.911 -7.424 10.397 +ATOM 1590 H1 HOH 516 9.719 -8.136 9.787 +ATOM 1591 H2 HOH 516 10.539 -6.872 9.932 +ATOM 1592 O HOH 517 9.911 -7.424 13.499 +ATOM 1593 H1 HOH 517 9.516 -6.935 12.778 +ATOM 1594 H2 HOH 517 10.164 -8.260 13.108 +ATOM 1595 O HOH 518 9.911 -4.322 -17.521 +ATOM 1596 H1 HOH 518 9.307 -4.926 -17.089 +ATOM 1597 H2 HOH 518 10.733 -4.809 -17.584 +ATOM 1598 O HOH 519 9.911 -4.322 -14.419 +ATOM 1599 H1 HOH 519 10.368 -3.702 -13.852 +ATOM 1600 H2 HOH 519 9.362 -3.774 -14.980 +ATOM 1601 O HOH 520 9.911 -4.322 -11.317 +ATOM 1602 H1 HOH 520 10.389 -5.043 -11.726 +ATOM 1603 H2 HOH 520 10.508 -3.987 -10.648 +ATOM 1604 O HOH 521 9.911 -4.322 -8.215 +ATOM 1605 H1 HOH 521 9.511 -3.850 -8.945 +ATOM 1606 H2 HOH 521 10.691 -3.812 -7.998 +ATOM 1607 O HOH 522 9.911 -4.322 -5.113 +ATOM 1608 H1 HOH 522 9.048 -4.692 -4.925 +ATOM 1609 H2 HOH 522 10.457 -4.602 -4.378 +ATOM 1610 O HOH 523 9.911 -4.322 -2.011 +ATOM 1611 H1 HOH 523 9.218 -4.681 -2.564 +ATOM 1612 H2 HOH 523 10.370 -3.700 -2.575 +ATOM 1613 O HOH 524 9.911 -4.322 1.091 +ATOM 1614 H1 HOH 524 8.956 -4.308 1.157 +ATOM 1615 H2 HOH 524 10.187 -4.965 1.744 +ATOM 1616 O HOH 525 9.911 -4.322 4.193 +ATOM 1617 H1 HOH 525 8.976 -4.146 4.301 +ATOM 1618 H2 HOH 525 10.040 -5.184 4.590 +ATOM 1619 O HOH 526 9.911 -4.322 7.295 +ATOM 1620 H1 HOH 526 9.340 -4.435 6.535 +ATOM 1621 H2 HOH 526 9.363 -4.557 8.044 +ATOM 1622 O HOH 527 9.911 -4.322 10.397 +ATOM 1623 H1 HOH 527 9.842 -3.379 10.543 +ATOM 1624 H2 HOH 527 9.116 -4.549 9.915 +ATOM 1625 O HOH 528 9.911 -4.322 13.499 +ATOM 1626 H1 HOH 528 10.692 -4.699 13.904 +ATOM 1627 H2 HOH 528 9.359 -4.064 14.237 +ATOM 1628 O HOH 529 9.911 -1.220 -20.623 +ATOM 1629 H1 HOH 529 10.440 -1.399 -21.400 +ATOM 1630 H2 HOH 529 9.677 -0.295 -20.700 +ATOM 1631 O HOH 530 9.911 -1.220 -17.521 +ATOM 1632 H1 HOH 530 10.564 -1.919 -17.544 +ATOM 1633 H2 HOH 530 9.951 -0.827 -18.393 +ATOM 1634 O HOH 531 9.911 -1.220 -14.419 +ATOM 1635 H1 HOH 531 10.803 -1.319 -14.086 +ATOM 1636 H2 HOH 531 9.382 -1.044 -13.641 +ATOM 1637 O HOH 532 9.911 -1.220 -11.317 +ATOM 1638 H1 HOH 532 10.524 -0.500 -11.171 +ATOM 1639 H2 HOH 532 10.453 -1.931 -11.657 +ATOM 1640 O HOH 533 9.911 -1.220 -8.215 +ATOM 1641 H1 HOH 533 9.679 -2.100 -7.918 +ATOM 1642 H2 HOH 533 10.175 -1.337 -9.128 +ATOM 1643 O HOH 534 9.911 -1.220 -5.113 +ATOM 1644 H1 HOH 534 9.234 -0.548 -5.031 +ATOM 1645 H2 HOH 534 9.451 -1.982 -5.464 +ATOM 1646 O HOH 535 9.911 -1.220 -2.011 +ATOM 1647 H1 HOH 535 9.374 -1.999 -2.157 +ATOM 1648 H2 HOH 535 10.682 -1.354 -2.561 +ATOM 1649 O HOH 536 9.911 -1.220 1.091 +ATOM 1650 H1 HOH 536 10.349 -1.915 1.582 +ATOM 1651 H2 HOH 536 10.295 -0.410 1.427 +ATOM 1652 O HOH 537 9.911 -1.220 4.193 +ATOM 1653 H1 HOH 537 10.686 -0.793 4.558 +ATOM 1654 H2 HOH 537 9.338 -0.498 3.937 +ATOM 1655 O HOH 538 9.911 -1.220 7.295 +ATOM 1656 H1 HOH 538 9.183 -0.871 6.781 +ATOM 1657 H2 HOH 538 10.130 -0.518 7.908 +ATOM 1658 O HOH 539 9.911 -1.220 10.397 +ATOM 1659 H1 HOH 539 10.100 -2.158 10.413 +ATOM 1660 H2 HOH 539 9.115 -1.127 10.920 +ATOM 1661 O HOH 540 9.911 -1.220 13.499 +ATOM 1662 H1 HOH 540 9.497 -1.173 14.361 +ATOM 1663 H2 HOH 540 9.370 -1.837 13.007 +ATOM 1664 O HOH 541 9.911 -1.220 16.601 +ATOM 1665 H1 HOH 541 9.204 -1.794 16.896 +ATOM 1666 H2 HOH 541 9.484 -0.379 16.437 +ATOM 1667 O HOH 542 9.911 1.882 -20.623 +ATOM 1668 H1 HOH 542 10.450 2.077 -19.857 +ATOM 1669 H2 HOH 542 10.461 1.317 -21.166 +ATOM 1670 O HOH 543 9.911 1.882 -17.521 +ATOM 1671 H1 HOH 543 9.288 2.321 -16.943 +ATOM 1672 H2 HOH 543 9.804 0.952 -17.324 +ATOM 1673 O HOH 544 9.911 1.882 -14.419 +ATOM 1674 H1 HOH 544 10.775 1.510 -14.594 +ATOM 1675 H2 HOH 544 10.060 2.513 -13.716 +ATOM 1676 O HOH 545 9.911 1.882 -11.317 +ATOM 1677 H1 HOH 545 10.382 1.218 -11.821 +ATOM 1678 H2 HOH 545 10.105 2.705 -11.764 +ATOM 1679 O HOH 546 9.911 1.882 -8.215 +ATOM 1680 H1 HOH 546 9.261 2.319 -7.666 +ATOM 1681 H2 HOH 546 10.748 2.254 -7.938 +ATOM 1682 O HOH 547 9.911 1.882 -5.113 +ATOM 1683 H1 HOH 547 9.377 1.317 -4.555 +ATOM 1684 H2 HOH 547 10.224 2.571 -4.527 +ATOM 1685 O HOH 548 9.911 1.882 -2.011 +ATOM 1686 H1 HOH 548 9.845 2.644 -2.586 +ATOM 1687 H2 HOH 548 10.061 1.146 -2.604 +ATOM 1688 O HOH 549 9.911 1.882 1.091 +ATOM 1689 H1 HOH 549 9.464 2.672 1.393 +ATOM 1690 H2 HOH 549 9.609 1.765 0.190 +ATOM 1691 O HOH 550 9.911 1.882 4.193 +ATOM 1692 H1 HOH 550 10.552 1.355 4.670 +ATOM 1693 H2 HOH 550 9.183 1.986 4.806 +ATOM 1694 O HOH 551 9.911 1.882 7.295 +ATOM 1695 H1 HOH 551 9.462 1.814 6.453 +ATOM 1696 H2 HOH 551 10.652 1.282 7.220 +ATOM 1697 O HOH 552 9.911 1.882 10.397 +ATOM 1698 H1 HOH 552 9.024 1.559 10.241 +ATOM 1699 H2 HOH 552 10.143 2.344 9.592 +ATOM 1700 O HOH 553 9.911 1.882 13.499 +ATOM 1701 H1 HOH 553 9.682 2.250 14.352 +ATOM 1702 H2 HOH 553 9.256 1.201 13.349 +ATOM 1703 O HOH 554 9.911 1.882 16.601 +ATOM 1704 H1 HOH 554 9.450 1.268 16.030 +ATOM 1705 H2 HOH 554 10.823 1.838 16.315 +ATOM 1706 O HOH 555 9.911 4.984 -20.623 +ATOM 1707 H1 HOH 555 9.270 4.850 -21.321 +ATOM 1708 H2 HOH 555 9.422 4.827 -19.816 +ATOM 1709 O HOH 556 9.911 4.984 -17.521 +ATOM 1710 H1 HOH 556 10.344 5.257 -16.713 +ATOM 1711 H2 HOH 556 9.206 4.405 -17.232 +ATOM 1712 O HOH 557 9.911 4.984 -14.419 +ATOM 1713 H1 HOH 557 9.233 5.603 -14.150 +ATOM 1714 H2 HOH 557 10.022 4.406 -13.665 +ATOM 1715 O HOH 558 9.911 4.984 -11.317 +ATOM 1716 H1 HOH 558 10.552 5.657 -11.090 +ATOM 1717 H2 HOH 558 10.097 4.263 -10.716 +ATOM 1718 O HOH 559 9.911 4.984 -8.215 +ATOM 1719 H1 HOH 559 9.189 5.110 -7.600 +ATOM 1720 H2 HOH 559 10.577 4.518 -7.710 +ATOM 1721 O HOH 560 9.911 4.984 -5.113 +ATOM 1722 H1 HOH 560 10.464 5.488 -4.516 +ATOM 1723 H2 HOH 560 10.515 4.653 -5.778 +ATOM 1724 O HOH 561 9.911 4.984 1.091 +ATOM 1725 H1 HOH 561 10.087 4.895 0.155 +ATOM 1726 H2 HOH 561 10.572 5.602 1.402 +ATOM 1727 O HOH 562 9.911 4.984 4.193 +ATOM 1728 H1 HOH 562 9.354 4.485 4.791 +ATOM 1729 H2 HOH 562 10.491 4.330 3.803 +ATOM 1730 O HOH 563 9.911 4.984 7.295 +ATOM 1731 H1 HOH 563 10.604 5.520 7.680 +ATOM 1732 H2 HOH 563 10.249 4.735 6.435 +ATOM 1733 O HOH 564 9.911 4.984 10.397 +ATOM 1734 H1 HOH 564 9.302 4.620 9.755 +ATOM 1735 H2 HOH 564 10.636 5.325 9.874 +ATOM 1736 O HOH 565 9.911 4.984 13.499 +ATOM 1737 H1 HOH 565 9.443 4.694 14.282 +ATOM 1738 H2 HOH 565 10.823 5.059 13.779 +ATOM 1739 O HOH 566 9.911 4.984 16.601 +ATOM 1740 H1 HOH 566 9.595 4.341 17.236 +ATOM 1741 H2 HOH 566 10.014 4.489 15.789 +ATOM 1742 O HOH 567 9.911 8.086 -20.623 +ATOM 1743 H1 HOH 567 9.340 8.753 -20.243 +ATOM 1744 H2 HOH 567 10.722 8.552 -20.826 +ATOM 1745 O HOH 568 9.911 8.086 -17.521 +ATOM 1746 H1 HOH 568 10.334 8.724 -18.096 +ATOM 1747 H2 HOH 568 8.976 8.275 -17.600 +ATOM 1748 O HOH 569 9.911 8.086 -14.419 +ATOM 1749 H1 HOH 569 10.554 7.910 -15.106 +ATOM 1750 H2 HOH 569 10.212 7.571 -13.671 +ATOM 1751 O HOH 570 9.911 8.086 -11.317 +ATOM 1752 H1 HOH 570 10.438 8.576 -11.948 +ATOM 1753 H2 HOH 570 10.550 7.600 -10.796 +ATOM 1754 O HOH 571 9.911 8.086 -8.215 +ATOM 1755 H1 HOH 571 10.505 7.592 -8.780 +ATOM 1756 H2 HOH 571 9.215 8.384 -8.801 +ATOM 1757 O HOH 572 9.911 8.086 -5.113 +ATOM 1758 H1 HOH 572 10.509 8.298 -5.829 +ATOM 1759 H2 HOH 572 9.187 8.704 -5.214 +ATOM 1760 O HOH 573 9.911 8.086 1.091 +ATOM 1761 H1 HOH 573 9.279 8.561 1.631 +ATOM 1762 H2 HOH 573 9.729 7.163 1.265 +ATOM 1763 O HOH 574 9.911 8.086 4.193 +ATOM 1764 H1 HOH 574 9.329 7.330 4.269 +ATOM 1765 H2 HOH 574 9.548 8.597 3.470 +ATOM 1766 O HOH 575 9.911 8.086 7.295 +ATOM 1767 H1 HOH 575 10.190 8.921 7.670 +ATOM 1768 H2 HOH 575 10.635 7.488 7.478 +ATOM 1769 O HOH 576 9.911 8.086 10.397 +ATOM 1770 H1 HOH 576 9.068 8.218 9.964 +ATOM 1771 H2 HOH 576 10.034 7.137 10.400 +ATOM 1772 O HOH 577 9.911 8.086 13.499 +ATOM 1773 H1 HOH 577 9.300 7.710 14.132 +ATOM 1774 H2 HOH 577 9.876 9.028 13.664 +ATOM 1775 O HOH 578 9.911 8.086 16.601 +ATOM 1776 H1 HOH 578 10.444 7.335 16.862 +ATOM 1777 H2 HOH 578 9.042 7.719 16.439 +ATOM 1778 O HOH 579 9.911 11.188 -20.623 +ATOM 1779 H1 HOH 579 10.733 11.650 -20.457 +ATOM 1780 H2 HOH 579 9.439 11.751 -21.237 +ATOM 1781 O HOH 580 9.911 11.188 -17.521 +ATOM 1782 H1 HOH 580 9.251 11.694 -17.996 +ATOM 1783 H2 HOH 580 9.455 10.869 -16.743 +ATOM 1784 O HOH 581 9.911 11.188 -14.419 +ATOM 1785 H1 HOH 581 10.634 11.223 -13.793 +ATOM 1786 H2 HOH 581 9.291 10.569 -14.035 +ATOM 1787 O HOH 582 9.911 11.188 -11.317 +ATOM 1788 H1 HOH 582 10.415 10.611 -10.744 +ATOM 1789 H2 HOH 582 10.409 11.209 -12.134 +ATOM 1790 O HOH 583 9.911 11.188 -8.215 +ATOM 1791 H1 HOH 583 9.421 11.164 -7.394 +ATOM 1792 H2 HOH 583 9.252 11.383 -8.882 +ATOM 1793 O HOH 584 9.911 11.188 -5.113 +ATOM 1794 H1 HOH 584 9.899 11.932 -5.715 +ATOM 1795 H2 HOH 584 10.668 11.348 -4.549 +ATOM 1796 O HOH 585 9.911 11.188 -2.011 +ATOM 1797 H1 HOH 585 9.686 11.798 -2.713 +ATOM 1798 H2 HOH 585 9.082 11.025 -1.561 +ATOM 1799 O HOH 586 9.911 11.188 1.091 +ATOM 1800 H1 HOH 586 9.948 10.836 1.980 +ATOM 1801 H2 HOH 586 9.196 11.824 1.114 +ATOM 1802 O HOH 587 9.911 11.188 4.193 +ATOM 1803 H1 HOH 587 10.160 12.076 4.450 +ATOM 1804 H2 HOH 587 10.725 10.790 3.887 +ATOM 1805 O HOH 588 9.911 11.188 7.295 +ATOM 1806 H1 HOH 588 10.545 10.815 6.683 +ATOM 1807 H2 HOH 588 9.114 11.298 6.777 +ATOM 1808 O HOH 589 9.911 11.188 10.397 +ATOM 1809 H1 HOH 589 10.322 11.723 11.077 +ATOM 1810 H2 HOH 589 9.073 10.923 10.775 +ATOM 1811 O HOH 590 9.911 11.188 13.499 +ATOM 1812 H1 HOH 590 9.252 11.856 13.313 +ATOM 1813 H2 HOH 590 9.668 10.844 14.359 +ATOM 1814 O HOH 591 9.911 11.188 16.601 +ATOM 1815 H1 HOH 591 9.489 10.330 16.565 +ATOM 1816 H2 HOH 591 10.775 11.015 16.975 +ATOM 1817 O HOH 592 9.911 14.290 -17.521 +ATOM 1818 H1 HOH 592 9.736 14.396 -16.586 +ATOM 1819 H2 HOH 592 10.830 14.028 -17.565 +ATOM 1820 O HOH 593 9.911 14.290 -14.419 +ATOM 1821 H1 HOH 593 9.957 13.525 -14.992 +ATOM 1822 H2 HOH 593 10.745 14.289 -13.950 +ATOM 1823 O HOH 594 9.911 14.290 -11.317 +ATOM 1824 H1 HOH 594 9.275 14.889 -11.708 +ATOM 1825 H2 HOH 594 9.441 13.460 -11.236 +ATOM 1826 O HOH 595 9.911 14.290 -8.215 +ATOM 1827 H1 HOH 595 10.073 14.991 -8.846 +ATOM 1828 H2 HOH 595 9.786 14.742 -7.381 +ATOM 1829 O HOH 596 9.911 14.290 -5.113 +ATOM 1830 H1 HOH 596 9.082 14.098 -5.550 +ATOM 1831 H2 HOH 596 9.938 15.245 -5.060 +ATOM 1832 O HOH 597 9.911 14.290 -2.011 +ATOM 1833 H1 HOH 597 10.824 14.502 -1.817 +ATOM 1834 H2 HOH 597 9.591 13.861 -1.218 +ATOM 1835 O HOH 598 9.911 14.290 1.091 +ATOM 1836 H1 HOH 598 9.782 14.164 0.151 +ATOM 1837 H2 HOH 598 10.303 13.471 1.392 +ATOM 1838 O HOH 599 9.911 14.290 4.193 +ATOM 1839 H1 HOH 599 10.113 14.992 4.812 +ATOM 1840 H2 HOH 599 9.415 13.653 4.707 +ATOM 1841 O HOH 600 9.911 14.290 7.295 +ATOM 1842 H1 HOH 600 10.494 14.748 7.901 +ATOM 1843 H2 HOH 600 9.662 13.491 7.760 +ATOM 1844 O HOH 601 9.911 14.290 10.397 +ATOM 1845 H1 HOH 601 9.533 13.698 9.747 +ATOM 1846 H2 HOH 601 10.796 13.955 10.541 +ATOM 1847 O HOH 602 9.911 14.290 13.499 +ATOM 1848 H1 HOH 602 9.642 14.103 12.600 +ATOM 1849 H2 HOH 602 10.400 13.514 13.770 +ATOM 1850 O HOH 603 9.911 17.392 -17.521 +ATOM 1851 H1 HOH 603 10.675 17.950 -17.377 +ATOM 1852 H2 HOH 603 9.173 17.908 -17.196 +ATOM 1853 O HOH 604 9.911 17.392 -14.419 +ATOM 1854 H1 HOH 604 10.083 16.624 -14.963 +ATOM 1855 H2 HOH 604 9.363 17.064 -13.706 +ATOM 1856 O HOH 605 9.911 17.392 -11.317 +ATOM 1857 H1 HOH 605 9.240 17.585 -11.972 +ATOM 1858 H2 HOH 605 10.639 17.029 -11.820 +ATOM 1859 O HOH 606 9.911 17.392 -8.215 +ATOM 1860 H1 HOH 606 9.177 17.714 -8.738 +ATOM 1861 H2 HOH 606 9.605 16.558 -7.860 +ATOM 1862 O HOH 607 9.911 17.392 -5.113 +ATOM 1863 H1 HOH 607 9.342 16.890 -4.530 +ATOM 1864 H2 HOH 607 9.521 17.285 -5.980 +ATOM 1865 O HOH 608 9.911 17.392 -2.011 +ATOM 1866 H1 HOH 608 10.320 16.816 -2.656 +ATOM 1867 H2 HOH 608 10.292 18.253 -2.182 +ATOM 1868 O HOH 609 9.911 17.392 1.091 +ATOM 1869 H1 HOH 609 9.144 17.352 0.520 +ATOM 1870 H2 HOH 609 9.586 17.780 1.903 +ATOM 1871 O HOH 610 9.911 17.392 4.193 +ATOM 1872 H1 HOH 610 10.304 16.899 4.913 +ATOM 1873 H2 HOH 610 10.333 17.046 3.407 +ATOM 1874 O HOH 611 9.911 17.392 7.295 +ATOM 1875 H1 HOH 611 9.266 16.829 7.722 +ATOM 1876 H2 HOH 611 9.783 17.238 6.360 +ATOM 1877 O HOH 612 9.911 17.392 10.397 +ATOM 1878 H1 HOH 612 9.671 16.685 10.995 +ATOM 1879 H2 HOH 612 9.125 17.539 9.872 +ATOM 1880 O HOH 613 9.911 17.392 13.499 +ATOM 1881 H1 HOH 613 10.531 17.493 12.778 +ATOM 1882 H2 HOH 613 9.051 17.393 13.079 +ATOM 1883 O HOH 614 9.911 20.494 -14.419 +ATOM 1884 H1 HOH 614 10.115 20.134 -15.282 +ATOM 1885 H2 HOH 614 9.115 20.037 -14.150 +ATOM 1886 O HOH 615 9.911 20.494 -11.317 +ATOM 1887 H1 HOH 615 10.029 21.403 -11.595 +ATOM 1888 H2 HOH 615 10.687 20.302 -10.791 +ATOM 1889 O HOH 616 9.911 20.494 -8.215 +ATOM 1890 H1 HOH 616 10.270 20.993 -7.481 +ATOM 1891 H2 HOH 616 10.675 20.092 -8.629 +ATOM 1892 O HOH 617 9.911 20.494 -5.113 +ATOM 1893 H1 HOH 617 10.471 20.733 -5.851 +ATOM 1894 H2 HOH 617 9.352 19.796 -5.452 +ATOM 1895 O HOH 618 9.911 20.494 -2.011 +ATOM 1896 H1 HOH 618 10.723 20.977 -2.167 +ATOM 1897 H2 HOH 618 9.690 20.685 -1.100 +ATOM 1898 O HOH 619 9.911 20.494 1.091 +ATOM 1899 H1 HOH 619 10.526 20.520 1.824 +ATOM 1900 H2 HOH 619 9.221 19.897 1.378 +ATOM 1901 O HOH 620 9.911 20.494 4.193 +ATOM 1902 H1 HOH 620 9.574 19.605 4.301 +ATOM 1903 H2 HOH 620 9.332 20.893 3.543 +ATOM 1904 O HOH 621 9.911 20.494 7.295 +ATOM 1905 H1 HOH 621 10.163 19.855 6.629 +ATOM 1906 H2 HOH 621 9.074 20.174 7.631 +ATOM 1907 O HOH 622 9.911 20.494 10.397 +ATOM 1908 H1 HOH 622 10.468 20.364 11.164 +ATOM 1909 H2 HOH 622 10.402 20.102 9.675 +ATOM 1910 O HOH 623 9.911 23.596 -8.215 +ATOM 1911 H1 HOH 623 9.313 23.137 -8.805 +ATOM 1912 H2 HOH 623 9.932 23.055 -7.426 +ATOM 1913 O HOH 624 9.911 23.596 -5.113 +ATOM 1914 H1 HOH 624 9.876 23.966 -4.231 +ATOM 1915 H2 HOH 624 8.994 23.519 -5.377 +ATOM 1916 O HOH 625 9.911 23.596 -2.011 +ATOM 1917 H1 HOH 625 10.078 24.074 -2.823 +ATOM 1918 H2 HOH 625 10.777 23.319 -1.714 +ATOM 1919 O HOH 626 9.911 23.596 1.091 +ATOM 1920 H1 HOH 626 9.410 24.134 0.478 +ATOM 1921 H2 HOH 626 10.480 24.217 1.546 +ATOM 1922 O HOH 627 9.911 23.596 4.193 +ATOM 1923 H1 HOH 627 9.290 23.058 4.683 +ATOM 1924 H2 HOH 627 9.538 24.477 4.219 +ATOM 1925 O HOH 628 13.013 -13.628 -8.215 +ATOM 1926 H1 HOH 628 13.667 -13.717 -8.908 +ATOM 1927 H2 HOH 628 12.452 -12.909 -8.505 +ATOM 1928 O HOH 629 13.013 -13.628 -5.113 +ATOM 1929 H1 HOH 629 13.507 -14.079 -5.798 +ATOM 1930 H2 HOH 629 13.683 -13.268 -4.533 +ATOM 1931 O HOH 630 13.013 -13.628 -2.011 +ATOM 1932 H1 HOH 630 12.956 -13.665 -2.966 +ATOM 1933 H2 HOH 630 13.952 -13.637 -1.826 +ATOM 1934 O HOH 631 13.013 -13.628 1.091 +ATOM 1935 H1 HOH 631 13.871 -13.337 0.782 +ATOM 1936 H2 HOH 631 12.482 -12.832 1.111 +ATOM 1937 O HOH 632 13.013 -13.628 4.193 +ATOM 1938 H1 HOH 632 13.475 -13.388 4.996 +ATOM 1939 H2 HOH 632 12.604 -12.815 3.899 +ATOM 1940 O HOH 633 13.013 -10.526 -11.317 +ATOM 1941 H1 HOH 633 12.071 -10.636 -11.189 +ATOM 1942 H2 HOH 633 13.383 -11.389 -11.131 +ATOM 1943 O HOH 634 13.013 -10.526 -8.215 +ATOM 1944 H1 HOH 634 12.652 -9.888 -7.601 +ATOM 1945 H2 HOH 634 13.847 -10.148 -8.492 +ATOM 1946 O HOH 635 13.013 -10.526 -5.113 +ATOM 1947 H1 HOH 635 12.335 -11.009 -4.641 +ATOM 1948 H2 HOH 635 12.784 -10.632 -6.036 +ATOM 1949 O HOH 636 13.013 -10.526 -2.011 +ATOM 1950 H1 HOH 636 13.702 -10.631 -2.667 +ATOM 1951 H2 HOH 636 13.030 -11.343 -1.512 +ATOM 1952 O HOH 637 13.013 -10.526 1.091 +ATOM 1953 H1 HOH 637 13.597 -11.056 0.548 +ATOM 1954 H2 HOH 637 13.552 -9.788 1.373 +ATOM 1955 O HOH 638 13.013 -10.526 4.193 +ATOM 1956 H1 HOH 638 12.756 -11.020 4.972 +ATOM 1957 H2 HOH 638 12.494 -10.907 3.485 +ATOM 1958 O HOH 639 13.013 -10.526 7.295 +ATOM 1959 H1 HOH 639 12.284 -10.945 6.839 +ATOM 1960 H2 HOH 639 13.771 -10.685 6.733 +ATOM 1961 O HOH 640 13.013 -7.424 -14.419 +ATOM 1962 H1 HOH 640 13.493 -7.227 -13.615 +ATOM 1963 H2 HOH 640 13.662 -7.326 -15.116 +ATOM 1964 O HOH 641 13.013 -7.424 -11.317 +ATOM 1965 H1 HOH 641 13.800 -7.519 -11.854 +ATOM 1966 H2 HOH 641 12.331 -7.881 -11.809 +ATOM 1967 O HOH 642 13.013 -7.424 -8.215 +ATOM 1968 H1 HOH 642 12.865 -8.142 -8.831 +ATOM 1969 H2 HOH 642 13.962 -7.299 -8.217 +ATOM 1970 O HOH 643 13.013 -7.424 -5.113 +ATOM 1971 H1 HOH 643 12.816 -7.570 -6.038 +ATOM 1972 H2 HOH 643 12.217 -7.689 -4.653 +ATOM 1973 O HOH 644 13.013 -7.424 -2.011 +ATOM 1974 H1 HOH 644 13.535 -7.286 -2.801 +ATOM 1975 H2 HOH 644 13.573 -7.120 -1.297 +ATOM 1976 O HOH 645 13.013 -7.424 1.091 +ATOM 1977 H1 HOH 645 13.557 -7.175 0.344 +ATOM 1978 H2 HOH 645 12.588 -6.610 1.360 +ATOM 1979 O HOH 646 13.013 -7.424 4.193 +ATOM 1980 H1 HOH 646 13.865 -7.591 4.596 +ATOM 1981 H2 HOH 646 12.534 -8.247 4.296 +ATOM 1982 O HOH 647 13.013 -7.424 7.295 +ATOM 1983 H1 HOH 647 13.772 -7.008 6.887 +ATOM 1984 H2 HOH 647 12.402 -7.571 6.573 +ATOM 1985 O HOH 648 13.013 -7.424 10.397 +ATOM 1986 H1 HOH 648 13.580 -6.799 10.848 +ATOM 1987 H2 HOH 648 12.197 -7.413 10.897 +ATOM 1988 O HOH 649 13.013 -4.322 -17.521 +ATOM 1989 H1 HOH 649 13.371 -5.060 -18.016 +ATOM 1990 H2 HOH 649 13.314 -3.547 -17.996 +ATOM 1991 O HOH 650 13.013 -4.322 -14.419 +ATOM 1992 H1 HOH 650 13.409 -4.484 -13.563 +ATOM 1993 H2 HOH 650 12.621 -3.452 -14.342 +ATOM 1994 O HOH 651 13.013 -4.322 -11.317 +ATOM 1995 H1 HOH 651 12.642 -5.128 -10.958 +ATOM 1996 H2 HOH 651 12.504 -3.621 -10.910 +ATOM 1997 O HOH 652 13.013 -4.322 -8.215 +ATOM 1998 H1 HOH 652 13.369 -3.524 -7.825 +ATOM 1999 H2 HOH 652 12.785 -4.874 -7.467 +ATOM 2000 O HOH 653 13.013 -4.322 -5.113 +ATOM 2001 H1 HOH 653 12.909 -4.050 -4.202 +ATOM 2002 H2 HOH 653 13.697 -3.749 -5.458 +ATOM 2003 O HOH 654 13.013 -4.322 -2.011 +ATOM 2004 H1 HOH 654 13.303 -5.232 -2.080 +ATOM 2005 H2 HOH 654 12.307 -4.344 -1.365 +ATOM 2006 O HOH 655 13.013 -4.322 1.091 +ATOM 2007 H1 HOH 655 13.618 -3.830 0.537 +ATOM 2008 H2 HOH 655 13.374 -5.208 1.112 +ATOM 2009 O HOH 656 13.013 -4.322 4.193 +ATOM 2010 H1 HOH 656 12.748 -3.891 5.005 +ATOM 2011 H2 HOH 656 12.995 -5.256 4.401 +ATOM 2012 O HOH 657 13.013 -4.322 7.295 +ATOM 2013 H1 HOH 657 12.259 -3.839 7.632 +ATOM 2014 H2 HOH 657 12.712 -5.229 7.242 +ATOM 2015 O HOH 658 13.013 -4.322 10.397 +ATOM 2016 H1 HOH 658 13.059 -3.624 11.050 +ATOM 2017 H2 HOH 658 13.914 -4.633 10.314 +ATOM 2018 O HOH 659 13.013 -4.322 13.499 +ATOM 2019 H1 HOH 659 13.578 -4.299 12.727 +ATOM 2020 H2 HOH 659 12.479 -3.531 13.430 +ATOM 2021 O HOH 660 13.013 -1.220 -20.623 +ATOM 2022 H1 HOH 660 13.085 -0.990 -19.697 +ATOM 2023 H2 HOH 660 12.271 -0.707 -20.941 +ATOM 2024 O HOH 661 13.013 -1.220 -17.521 +ATOM 2025 H1 HOH 661 12.299 -0.627 -17.287 +ATOM 2026 H2 HOH 661 12.860 -1.427 -18.443 +ATOM 2027 O HOH 662 13.013 -1.220 -14.419 +ATOM 2028 H1 HOH 662 13.888 -0.919 -14.174 +ATOM 2029 H2 HOH 662 12.442 -0.889 -13.726 +ATOM 2030 O HOH 663 13.013 -1.220 -11.317 +ATOM 2031 H1 HOH 663 13.740 -0.649 -11.564 +ATOM 2032 H2 HOH 663 12.600 -0.776 -10.577 +ATOM 2033 O HOH 664 13.013 -1.220 -8.215 +ATOM 2034 H1 HOH 664 12.324 -1.612 -7.679 +ATOM 2035 H2 HOH 664 12.821 -1.513 -9.106 +ATOM 2036 O HOH 665 13.013 -1.220 -5.113 +ATOM 2037 H1 HOH 665 12.857 -1.923 -4.483 +ATOM 2038 H2 HOH 665 12.451 -1.436 -5.857 +ATOM 2039 O HOH 666 13.013 -1.220 -2.011 +ATOM 2040 H1 HOH 666 12.798 -0.289 -1.953 +ATOM 2041 H2 HOH 666 13.698 -1.267 -2.678 +ATOM 2042 O HOH 667 13.013 -1.220 1.091 +ATOM 2043 H1 HOH 667 12.702 -2.042 0.711 +ATOM 2044 H2 HOH 667 12.260 -0.632 1.038 +ATOM 2045 O HOH 668 13.013 -1.220 4.193 +ATOM 2046 H1 HOH 668 13.532 -0.447 4.412 +ATOM 2047 H2 HOH 668 12.363 -0.903 3.567 +ATOM 2048 O HOH 669 13.013 -1.220 7.295 +ATOM 2049 H1 HOH 669 13.673 -1.780 6.887 +ATOM 2050 H2 HOH 669 13.456 -0.841 8.054 +ATOM 2051 O HOH 670 13.013 -1.220 10.397 +ATOM 2052 H1 HOH 670 12.504 -0.472 10.709 +ATOM 2053 H2 HOH 670 12.887 -1.892 11.067 +ATOM 2054 O HOH 671 13.013 -1.220 13.499 +ATOM 2055 H1 HOH 671 13.662 -1.863 13.786 +ATOM 2056 H2 HOH 671 12.588 -1.628 12.745 +ATOM 2057 O HOH 672 13.013 -1.220 16.601 +ATOM 2058 H1 HOH 672 13.659 -0.532 16.760 +ATOM 2059 H2 HOH 672 13.034 -1.756 17.394 +ATOM 2060 O HOH 673 13.013 1.882 -20.623 +ATOM 2061 H1 HOH 673 13.537 2.117 -21.389 +ATOM 2062 H2 HOH 673 13.412 1.075 -20.298 +ATOM 2063 O HOH 674 13.013 1.882 -17.521 +ATOM 2064 H1 HOH 674 12.461 1.842 -16.740 +ATOM 2065 H2 HOH 674 12.404 1.768 -18.251 +ATOM 2066 O HOH 675 13.013 1.882 -14.419 +ATOM 2067 H1 HOH 675 13.614 1.901 -15.164 +ATOM 2068 H2 HOH 675 13.130 1.012 -14.038 +ATOM 2069 O HOH 676 13.013 1.882 -11.317 +ATOM 2070 H1 HOH 676 12.178 1.477 -11.549 +ATOM 2071 H2 HOH 676 13.611 1.614 -12.015 +ATOM 2072 O HOH 677 13.013 1.882 -8.215 +ATOM 2073 H1 HOH 677 13.462 1.360 -7.550 +ATOM 2074 H2 HOH 677 13.663 2.528 -8.491 +ATOM 2075 O HOH 678 13.013 1.882 -5.113 +ATOM 2076 H1 HOH 678 12.395 2.050 -4.402 +ATOM 2077 H2 HOH 678 13.746 1.432 -4.693 +ATOM 2078 O HOH 679 13.013 1.882 4.193 +ATOM 2079 H1 HOH 679 13.700 1.432 3.702 +ATOM 2080 H2 HOH 679 13.412 2.710 4.459 +ATOM 2081 O HOH 680 13.013 1.882 7.295 +ATOM 2082 H1 HOH 680 13.765 1.387 6.970 +ATOM 2083 H2 HOH 680 13.174 1.972 8.234 +ATOM 2084 O HOH 681 13.013 1.882 10.397 +ATOM 2085 H1 HOH 681 12.692 2.462 9.707 +ATOM 2086 H2 HOH 681 12.546 2.164 11.184 +ATOM 2087 O HOH 682 13.013 1.882 13.499 +ATOM 2088 H1 HOH 682 12.866 1.203 14.158 +ATOM 2089 H2 HOH 682 13.580 2.519 13.933 +ATOM 2090 O HOH 683 13.013 1.882 16.601 +ATOM 2091 H1 HOH 683 13.530 2.679 16.486 +ATOM 2092 H2 HOH 683 12.781 1.879 17.530 +ATOM 2093 O HOH 684 13.013 4.984 -20.623 +ATOM 2094 H1 HOH 684 12.813 5.911 -20.497 +ATOM 2095 H2 HOH 684 13.697 4.975 -21.292 +ATOM 2096 O HOH 685 13.013 4.984 -17.521 +ATOM 2097 H1 HOH 685 12.175 5.191 -17.934 +ATOM 2098 H2 HOH 685 13.657 5.480 -18.026 +ATOM 2099 O HOH 686 13.013 4.984 -14.419 +ATOM 2100 H1 HOH 686 13.894 4.618 -14.343 +ATOM 2101 H2 HOH 686 13.086 5.642 -15.110 +ATOM 2102 O HOH 687 13.013 4.984 -11.317 +ATOM 2103 H1 HOH 687 13.575 4.567 -11.970 +ATOM 2104 H2 HOH 687 13.396 5.852 -11.190 +ATOM 2105 O HOH 688 13.013 4.984 -8.215 +ATOM 2106 H1 HOH 688 13.102 4.922 -7.264 +ATOM 2107 H2 HOH 688 12.115 5.286 -8.353 +ATOM 2108 O HOH 689 13.013 4.984 -5.113 +ATOM 2109 H1 HOH 689 13.728 5.530 -5.441 +ATOM 2110 H2 HOH 689 12.613 5.505 -4.417 +ATOM 2111 O HOH 690 13.013 4.984 4.193 +ATOM 2112 H1 HOH 690 13.743 4.427 3.923 +ATOM 2113 H2 HOH 690 12.940 4.843 5.137 +ATOM 2114 O HOH 691 13.013 4.984 7.295 +ATOM 2115 H1 HOH 691 13.564 4.952 6.514 +ATOM 2116 H2 HOH 691 13.538 5.457 7.940 +ATOM 2117 O HOH 692 13.013 4.984 10.397 +ATOM 2118 H1 HOH 692 13.586 5.312 11.091 +ATOM 2119 H2 HOH 692 13.554 4.359 9.915 +ATOM 2120 O HOH 693 13.013 4.984 13.499 +ATOM 2121 H1 HOH 693 13.691 4.310 13.459 +ATOM 2122 H2 HOH 693 13.377 5.720 13.007 +ATOM 2123 O HOH 694 13.013 4.984 16.601 +ATOM 2124 H1 HOH 694 12.306 4.431 16.269 +ATOM 2125 H2 HOH 694 13.255 4.588 17.439 +ATOM 2126 O HOH 695 13.013 8.086 -20.623 +ATOM 2127 H1 HOH 695 12.969 7.130 -20.633 +ATOM 2128 H2 HOH 695 13.551 8.309 -21.383 +ATOM 2129 O HOH 696 13.013 8.086 -17.521 +ATOM 2130 H1 HOH 696 12.726 8.982 -17.348 +ATOM 2131 H2 HOH 696 13.924 8.066 -17.229 +ATOM 2132 O HOH 697 13.013 8.086 -14.419 +ATOM 2133 H1 HOH 697 12.303 7.887 -15.029 +ATOM 2134 H2 HOH 697 13.143 9.031 -14.503 +ATOM 2135 O HOH 698 13.013 8.086 -11.317 +ATOM 2136 H1 HOH 698 12.999 7.461 -12.042 +ATOM 2137 H2 HOH 698 13.222 7.556 -10.548 +ATOM 2138 O HOH 699 13.013 8.086 -8.215 +ATOM 2139 H1 HOH 699 12.077 7.890 -8.189 +ATOM 2140 H2 HOH 699 13.065 8.954 -8.614 +ATOM 2141 O HOH 700 13.013 8.086 -5.113 +ATOM 2142 H1 HOH 700 12.102 7.918 -4.874 +ATOM 2143 H2 HOH 700 13.524 7.636 -4.441 +ATOM 2144 O HOH 701 13.013 8.086 1.091 +ATOM 2145 H1 HOH 701 12.711 7.411 1.698 +ATOM 2146 H2 HOH 701 13.176 7.618 0.272 +ATOM 2147 O HOH 702 13.013 8.086 4.193 +ATOM 2148 H1 HOH 702 13.735 8.267 3.592 +ATOM 2149 H2 HOH 702 12.229 8.132 3.646 +ATOM 2150 O HOH 703 13.013 8.086 7.295 +ATOM 2151 H1 HOH 703 12.549 7.307 6.990 +ATOM 2152 H2 HOH 703 13.347 7.844 8.159 +ATOM 2153 O HOH 704 13.013 8.086 10.397 +ATOM 2154 H1 HOH 704 12.411 8.499 9.778 +ATOM 2155 H2 HOH 704 12.707 7.182 10.463 +ATOM 2156 O HOH 705 13.013 8.086 13.499 +ATOM 2157 H1 HOH 705 13.680 7.450 13.240 +ATOM 2158 H2 HOH 705 13.101 8.798 12.866 +ATOM 2159 O HOH 706 13.013 8.086 16.601 +ATOM 2160 H1 HOH 706 12.920 8.610 15.806 +ATOM 2161 H2 HOH 706 12.519 8.568 17.265 +ATOM 2162 O HOH 707 13.013 11.188 -20.623 +ATOM 2163 H1 HOH 707 13.539 11.516 -21.352 +ATOM 2164 H2 HOH 707 13.355 10.310 -20.457 +ATOM 2165 O HOH 708 13.013 11.188 -17.521 +ATOM 2166 H1 HOH 708 12.619 10.537 -16.942 +ATOM 2167 H2 HOH 708 12.379 11.293 -18.230 +ATOM 2168 O HOH 709 13.013 11.188 -14.419 +ATOM 2169 H1 HOH 709 13.259 11.511 -13.552 +ATOM 2170 H2 HOH 709 12.146 11.561 -14.577 +ATOM 2171 O HOH 710 13.013 11.188 -11.317 +ATOM 2172 H1 HOH 710 12.610 11.710 -12.011 +ATOM 2173 H2 HOH 710 13.954 11.305 -11.445 +ATOM 2174 O HOH 711 13.013 11.188 -8.215 +ATOM 2175 H1 HOH 711 12.407 11.926 -8.155 +ATOM 2176 H2 HOH 711 13.632 11.326 -7.498 +ATOM 2177 O HOH 712 13.013 11.188 -5.113 +ATOM 2178 H1 HOH 712 12.462 10.767 -4.454 +ATOM 2179 H2 HOH 712 13.091 10.538 -5.811 +ATOM 2180 O HOH 713 13.013 11.188 -2.011 +ATOM 2181 H1 HOH 713 12.685 10.557 -1.371 +ATOM 2182 H2 HOH 713 13.852 11.478 -1.654 +ATOM 2183 O HOH 714 13.013 11.188 1.091 +ATOM 2184 H1 HOH 714 13.130 12.132 0.984 +ATOM 2185 H2 HOH 714 13.476 10.804 0.347 +ATOM 2186 O HOH 715 13.013 11.188 4.193 +ATOM 2187 H1 HOH 715 13.558 11.766 3.659 +ATOM 2188 H2 HOH 715 13.076 10.335 3.765 +ATOM 2189 O HOH 716 13.013 11.188 7.295 +ATOM 2190 H1 HOH 716 13.366 11.771 6.623 +ATOM 2191 H2 HOH 716 12.879 11.753 8.056 +ATOM 2192 O HOH 717 13.013 11.188 10.397 +ATOM 2193 H1 HOH 717 12.967 11.082 11.347 +ATOM 2194 H2 HOH 717 12.722 12.087 10.242 +ATOM 2195 O HOH 718 13.013 11.188 13.499 +ATOM 2196 H1 HOH 718 13.767 11.756 13.660 +ATOM 2197 H2 HOH 718 12.294 11.603 13.976 +ATOM 2198 O HOH 719 13.013 11.188 16.601 +ATOM 2199 H1 HOH 719 13.086 12.129 16.445 +ATOM 2200 H2 HOH 719 12.734 11.117 17.514 +ATOM 2201 O HOH 720 13.013 14.290 -17.521 +ATOM 2202 H1 HOH 720 13.484 15.020 -17.922 +ATOM 2203 H2 HOH 720 12.679 14.644 -16.697 +ATOM 2204 O HOH 721 13.013 14.290 -14.419 +ATOM 2205 H1 HOH 721 12.448 14.763 -13.809 +ATOM 2206 H2 HOH 721 13.624 13.812 -13.859 +ATOM 2207 O HOH 722 13.013 14.290 -11.317 +ATOM 2208 H1 HOH 722 12.280 14.904 -11.357 +ATOM 2209 H2 HOH 722 12.639 13.495 -10.938 +ATOM 2210 O HOH 723 13.013 14.290 -8.215 +ATOM 2211 H1 HOH 723 13.210 14.967 -7.568 +ATOM 2212 H2 HOH 723 12.205 13.885 -7.901 +ATOM 2213 O HOH 724 13.013 14.290 -5.113 +ATOM 2214 H1 HOH 724 13.540 14.723 -5.785 +ATOM 2215 H2 HOH 724 13.646 13.792 -4.596 +ATOM 2216 O HOH 725 13.013 14.290 -2.011 +ATOM 2217 H1 HOH 725 12.143 14.591 -1.748 +ATOM 2218 H2 HOH 725 13.580 15.051 -1.882 +ATOM 2219 O HOH 726 13.013 14.290 1.091 +ATOM 2220 H1 HOH 726 12.608 13.502 0.730 +ATOM 2221 H2 HOH 726 13.317 14.776 0.325 +ATOM 2222 O HOH 727 13.013 14.290 4.193 +ATOM 2223 H1 HOH 727 13.134 14.595 5.092 +ATOM 2224 H2 HOH 727 13.229 13.358 4.225 +ATOM 2225 O HOH 728 13.013 14.290 7.295 +ATOM 2226 H1 HOH 728 12.756 14.249 6.374 +ATOM 2227 H2 HOH 728 12.187 14.368 7.772 +ATOM 2228 O HOH 729 13.013 14.290 10.397 +ATOM 2229 H1 HOH 729 13.689 13.851 9.881 +ATOM 2230 H2 HOH 729 13.496 14.751 11.083 +ATOM 2231 O HOH 730 13.013 14.290 13.499 +ATOM 2232 H1 HOH 730 12.858 13.395 13.800 +ATOM 2233 H2 HOH 730 12.323 14.451 12.856 +ATOM 2234 O HOH 731 13.013 17.392 -14.419 +ATOM 2235 H1 HOH 731 13.860 17.790 -14.219 +ATOM 2236 H2 HOH 731 12.377 17.932 -13.951 +ATOM 2237 O HOH 732 13.013 17.392 -11.317 +ATOM 2238 H1 HOH 732 13.670 16.866 -11.773 +ATOM 2239 H2 HOH 732 12.537 16.765 -10.773 +ATOM 2240 O HOH 733 13.013 17.392 -8.215 +ATOM 2241 H1 HOH 733 12.979 18.327 -8.011 +ATOM 2242 H2 HOH 733 13.863 17.105 -7.882 +ATOM 2243 O HOH 734 13.013 17.392 -5.113 +ATOM 2244 H1 HOH 734 13.569 16.684 -5.438 +ATOM 2245 H2 HOH 734 12.187 17.283 -5.583 +ATOM 2246 O HOH 735 13.013 17.392 -2.011 +ATOM 2247 H1 HOH 735 13.387 17.870 -1.271 +ATOM 2248 H2 HOH 735 12.153 17.790 -2.142 +ATOM 2249 O HOH 736 13.013 17.392 1.091 +ATOM 2250 H1 HOH 736 13.034 16.685 0.446 +ATOM 2251 H2 HOH 736 13.876 17.367 1.504 +ATOM 2252 O HOH 737 13.013 17.392 4.193 +ATOM 2253 H1 HOH 737 12.616 16.552 4.423 +ATOM 2254 H2 HOH 737 12.286 17.919 3.862 +ATOM 2255 O HOH 738 13.013 17.392 7.295 +ATOM 2256 H1 HOH 738 12.992 16.702 7.958 +ATOM 2257 H2 HOH 738 12.610 18.148 7.723 +ATOM 2258 O HOH 739 13.013 17.392 10.397 +ATOM 2259 H1 HOH 739 12.409 18.109 10.203 +ATOM 2260 H2 HOH 739 13.649 17.414 9.682 +ATOM 2261 O HOH 740 13.013 20.494 -11.317 +ATOM 2262 H1 HOH 740 13.828 20.001 -11.406 +ATOM 2263 H2 HOH 740 12.940 20.670 -10.379 +ATOM 2264 O HOH 741 13.013 20.494 -8.215 +ATOM 2265 H1 HOH 741 12.601 19.741 -7.793 +ATOM 2266 H2 HOH 741 12.283 21.065 -8.454 +ATOM 2267 O HOH 742 13.013 20.494 -5.113 +ATOM 2268 H1 HOH 742 13.313 21.131 -4.465 +ATOM 2269 H2 HOH 742 12.188 20.162 -4.760 +ATOM 2270 O HOH 743 13.013 20.494 -2.011 +ATOM 2271 H1 HOH 743 12.129 20.841 -2.132 +ATOM 2272 H2 HOH 743 12.885 19.665 -1.550 +ATOM 2273 O HOH 744 13.013 20.494 1.091 +ATOM 2274 H1 HOH 744 12.646 20.581 0.211 +ATOM 2275 H2 HOH 744 12.572 21.173 1.602 +ATOM 2276 O HOH 745 13.013 20.494 4.193 +ATOM 2277 H1 HOH 745 13.391 21.368 4.094 +ATOM 2278 H2 HOH 745 12.317 20.606 4.841 +ATOM 2279 O HOH 746 13.013 20.494 7.295 +ATOM 2280 H1 HOH 746 12.451 21.067 6.773 +ATOM 2281 H2 HOH 746 12.484 20.271 8.061 +ATOM 2282 O HOH 747 13.013 23.596 -8.215 +ATOM 2283 H1 HOH 747 12.986 23.868 -9.132 +ATOM 2284 H2 HOH 747 12.094 23.523 -7.959 +ATOM 2285 O HOH 748 13.013 23.596 -5.113 +ATOM 2286 H1 HOH 748 13.112 23.246 -5.998 +ATOM 2287 H2 HOH 748 12.991 22.823 -4.550 +ATOM 2288 O HOH 749 13.013 23.596 -2.011 +ATOM 2289 H1 HOH 749 13.169 24.253 -2.690 +ATOM 2290 H2 HOH 749 12.161 23.829 -1.643 +ATOM 2291 O HOH 750 13.013 23.596 1.091 +ATOM 2292 H1 HOH 750 13.356 24.146 1.795 +ATOM 2293 H2 HOH 750 13.354 23.993 0.289 +ATOM 2294 O HOH 751 13.013 23.596 4.193 +ATOM 2295 H1 HOH 751 12.363 23.345 3.537 +ATOM 2296 H2 HOH 751 13.144 22.806 4.716 +ATOM 2297 O HOH 752 16.115 -13.628 -5.113 +ATOM 2298 H1 HOH 752 15.357 -13.065 -4.959 +ATOM 2299 H2 HOH 752 16.436 -13.369 -5.977 +ATOM 2300 O HOH 753 16.115 -13.628 -2.011 +ATOM 2301 H1 HOH 753 15.291 -14.088 -2.169 +ATOM 2302 H2 HOH 753 16.329 -13.826 -1.099 +ATOM 2303 O HOH 754 16.115 -13.628 1.091 +ATOM 2304 H1 HOH 754 15.371 -13.437 1.662 +ATOM 2305 H2 HOH 754 16.857 -13.195 1.512 +ATOM 2306 O HOH 755 16.115 -10.526 -11.317 +ATOM 2307 H1 HOH 755 16.914 -10.676 -10.811 +ATOM 2308 H2 HOH 755 15.572 -9.977 -10.752 +ATOM 2309 O HOH 756 16.115 -10.526 -8.215 +ATOM 2310 H1 HOH 756 15.809 -9.620 -8.217 +ATOM 2311 H2 HOH 756 15.499 -10.987 -7.646 +ATOM 2312 O HOH 757 16.115 -10.526 -5.113 +ATOM 2313 H1 HOH 757 15.225 -10.569 -4.765 +ATOM 2314 H2 HOH 757 16.570 -9.913 -4.535 +ATOM 2315 O HOH 758 16.115 -10.526 -2.011 +ATOM 2316 H1 HOH 758 16.755 -10.024 -2.515 +ATOM 2317 H2 HOH 758 16.642 -11.034 -1.393 +ATOM 2318 O HOH 759 16.115 -10.526 1.091 +ATOM 2319 H1 HOH 759 16.610 -9.725 1.261 +ATOM 2320 H2 HOH 759 16.663 -11.226 1.447 +ATOM 2321 O HOH 760 16.115 -10.526 4.193 +ATOM 2322 H1 HOH 760 16.664 -9.943 3.669 +ATOM 2323 H2 HOH 760 16.386 -11.407 3.934 +ATOM 2324 O HOH 761 16.115 -10.526 7.295 +ATOM 2325 H1 HOH 761 16.261 -11.409 7.636 +ATOM 2326 H2 HOH 761 15.774 -10.034 8.042 +ATOM 2327 O HOH 762 16.115 -7.424 -14.419 +ATOM 2328 H1 HOH 762 15.342 -6.894 -14.225 +ATOM 2329 H2 HOH 762 16.575 -7.493 -13.583 +ATOM 2330 O HOH 763 16.115 -7.424 -11.317 +ATOM 2331 H1 HOH 763 16.429 -6.525 -11.415 +ATOM 2332 H2 HOH 763 16.067 -7.560 -10.371 +ATOM 2333 O HOH 764 16.115 -7.424 -8.215 +ATOM 2334 H1 HOH 764 15.535 -7.230 -7.479 +ATOM 2335 H2 HOH 764 15.849 -6.810 -8.899 +ATOM 2336 O HOH 765 16.115 -7.424 -5.113 +ATOM 2337 H1 HOH 765 15.548 -7.489 -5.882 +ATOM 2338 H2 HOH 765 16.023 -8.270 -4.675 +ATOM 2339 O HOH 766 16.115 -7.424 -2.011 +ATOM 2340 H1 HOH 766 15.785 -8.002 -1.323 +ATOM 2341 H2 HOH 766 16.146 -6.559 -1.603 +ATOM 2342 O HOH 767 16.115 -7.424 1.091 +ATOM 2343 H1 HOH 767 15.237 -7.276 0.740 +ATOM 2344 H2 HOH 767 15.971 -7.668 2.005 +ATOM 2345 O HOH 768 16.115 -7.424 4.193 +ATOM 2346 H1 HOH 768 16.632 -8.230 4.194 +ATOM 2347 H2 HOH 768 16.160 -7.109 5.095 +ATOM 2348 O HOH 769 16.115 -7.424 7.295 +ATOM 2349 H1 HOH 769 15.698 -6.728 6.788 +ATOM 2350 H2 HOH 769 16.888 -7.664 6.784 +ATOM 2351 O HOH 770 16.115 -7.424 10.397 +ATOM 2352 H1 HOH 770 17.051 -7.524 10.568 +ATOM 2353 H2 HOH 770 15.891 -8.173 9.845 +ATOM 2354 O HOH 771 16.115 -4.322 -17.521 +ATOM 2355 H1 HOH 771 16.289 -3.672 -18.202 +ATOM 2356 H2 HOH 771 16.592 -5.101 -17.806 +ATOM 2357 O HOH 772 16.115 -4.322 -14.419 +ATOM 2358 H1 HOH 772 16.707 -5.074 -14.429 +ATOM 2359 H2 HOH 772 15.924 -4.156 -15.342 +ATOM 2360 O HOH 773 16.115 -4.322 -11.317 +ATOM 2361 H1 HOH 773 16.596 -5.004 -11.786 +ATOM 2362 H2 HOH 773 15.861 -3.697 -11.996 +ATOM 2363 O HOH 774 16.115 -4.322 -8.215 +ATOM 2364 H1 HOH 774 15.349 -4.273 -7.644 +ATOM 2365 H2 HOH 774 15.893 -3.767 -8.962 +ATOM 2366 O HOH 775 16.115 -4.322 -5.113 +ATOM 2367 H1 HOH 775 16.676 -3.575 -5.321 +ATOM 2368 H2 HOH 775 16.636 -4.853 -4.510 +ATOM 2369 O HOH 776 16.115 -4.322 -2.011 +ATOM 2370 H1 HOH 776 15.893 -3.495 -1.585 +ATOM 2371 H2 HOH 776 16.472 -4.066 -2.861 +ATOM 2372 O HOH 777 16.115 -4.322 1.091 +ATOM 2373 H1 HOH 777 15.543 -4.520 1.832 +ATOM 2374 H2 HOH 777 16.085 -5.109 0.548 +ATOM 2375 O HOH 778 16.115 -4.322 4.193 +ATOM 2376 H1 HOH 778 16.752 -4.878 3.745 +ATOM 2377 H2 HOH 778 15.322 -4.392 3.663 +ATOM 2378 O HOH 779 16.115 -4.322 7.295 +ATOM 2379 H1 HOH 779 16.693 -3.750 7.800 +ATOM 2380 H2 HOH 779 15.235 -4.103 7.600 +ATOM 2381 O HOH 780 16.115 -4.322 10.397 +ATOM 2382 H1 HOH 780 16.830 -3.849 9.972 +ATOM 2383 H2 HOH 780 15.539 -4.583 9.679 +ATOM 2384 O HOH 781 16.115 -4.322 13.499 +ATOM 2385 H1 HOH 781 15.635 -3.741 12.910 +ATOM 2386 H2 HOH 781 16.817 -4.685 12.959 +ATOM 2387 O HOH 782 16.115 -1.220 -17.521 +ATOM 2388 H1 HOH 782 15.641 -2.013 -17.770 +ATOM 2389 H2 HOH 782 15.882 -1.078 -16.604 +ATOM 2390 O HOH 783 16.115 -1.220 -14.419 +ATOM 2391 H1 HOH 783 15.562 -1.341 -15.191 +ATOM 2392 H2 HOH 783 16.785 -1.899 -14.495 +ATOM 2393 O HOH 784 16.115 -1.220 -11.317 +ATOM 2394 H1 HOH 784 16.301 -1.656 -12.149 +ATOM 2395 H2 HOH 784 16.071 -1.931 -10.679 +ATOM 2396 O HOH 785 16.115 -1.220 -8.215 +ATOM 2397 H1 HOH 785 15.342 -0.662 -8.296 +ATOM 2398 H2 HOH 785 16.109 -1.755 -9.008 +ATOM 2399 O HOH 786 16.115 -1.220 -5.113 +ATOM 2400 H1 HOH 786 16.786 -1.128 -4.437 +ATOM 2401 H2 HOH 786 16.480 -0.772 -5.876 +ATOM 2402 O HOH 787 16.115 -1.220 -2.011 +ATOM 2403 H1 HOH 787 16.295 -2.083 -1.637 +ATOM 2404 H2 HOH 787 16.632 -0.616 -1.479 +ATOM 2405 O HOH 788 16.115 -1.220 1.091 +ATOM 2406 H1 HOH 788 15.715 -0.617 0.465 +ATOM 2407 H2 HOH 788 15.412 -1.431 1.705 +ATOM 2408 O HOH 789 16.115 -1.220 4.193 +ATOM 2409 H1 HOH 789 16.816 -0.689 3.815 +ATOM 2410 H2 HOH 789 15.731 -0.664 4.871 +ATOM 2411 O HOH 790 16.115 -1.220 7.295 +ATOM 2412 H1 HOH 790 15.966 -2.141 7.081 +ATOM 2413 H2 HOH 790 15.326 -0.772 6.991 +ATOM 2414 O HOH 791 16.115 -1.220 10.397 +ATOM 2415 H1 HOH 791 15.306 -1.657 10.133 +ATOM 2416 H2 HOH 791 16.285 -0.586 9.701 +ATOM 2417 O HOH 792 16.115 -1.220 13.499 +ATOM 2418 H1 HOH 792 16.751 -0.607 13.130 +ATOM 2419 H2 HOH 792 15.682 -0.726 14.195 +ATOM 2420 O HOH 793 16.115 1.882 -20.623 +ATOM 2421 H1 HOH 793 16.695 1.721 -21.368 +ATOM 2422 H2 HOH 793 15.556 2.606 -20.906 +ATOM 2423 O HOH 794 16.115 1.882 -17.521 +ATOM 2424 H1 HOH 794 16.331 1.937 -16.591 +ATOM 2425 H2 HOH 794 16.855 2.296 -17.964 +ATOM 2426 O HOH 795 16.115 1.882 -14.419 +ATOM 2427 H1 HOH 795 15.855 1.375 -15.188 +ATOM 2428 H2 HOH 795 17.065 1.966 -14.497 +ATOM 2429 O HOH 796 16.115 1.882 -11.317 +ATOM 2430 H1 HOH 796 16.050 2.644 -10.742 +ATOM 2431 H2 HOH 796 16.159 2.249 -12.200 +ATOM 2432 O HOH 797 16.115 1.882 -8.215 +ATOM 2433 H1 HOH 797 15.377 1.724 -8.803 +ATOM 2434 H2 HOH 797 15.769 2.477 -7.551 +ATOM 2435 O HOH 798 16.115 1.882 -5.113 +ATOM 2436 H1 HOH 798 16.982 1.781 -4.719 +ATOM 2437 H2 HOH 798 15.895 2.803 -4.976 +ATOM 2438 O HOH 799 16.115 1.882 7.295 +ATOM 2439 H1 HOH 799 16.414 2.517 7.946 +ATOM 2440 H2 HOH 799 15.672 1.205 7.806 +ATOM 2441 O HOH 800 16.115 1.882 10.397 +ATOM 2442 H1 HOH 800 16.017 1.186 9.748 +ATOM 2443 H2 HOH 800 17.015 2.188 10.287 +ATOM 2444 O HOH 801 16.115 1.882 13.499 +ATOM 2445 H1 HOH 801 16.251 2.779 13.802 +ATOM 2446 H2 HOH 801 16.416 1.336 14.225 +ATOM 2447 O HOH 802 16.115 1.882 16.601 +ATOM 2448 H1 HOH 802 16.011 1.338 17.382 +ATOM 2449 H2 HOH 802 15.398 2.513 16.652 +ATOM 2450 O HOH 803 16.115 4.984 -20.623 +ATOM 2451 H1 HOH 803 15.752 4.623 -21.432 +ATOM 2452 H2 HOH 803 15.549 4.641 -19.932 +ATOM 2453 O HOH 804 16.115 4.984 -17.521 +ATOM 2454 H1 HOH 804 16.282 5.428 -16.690 +ATOM 2455 H2 HOH 804 16.957 4.597 -17.760 +ATOM 2456 O HOH 805 16.115 4.984 -14.419 +ATOM 2457 H1 HOH 805 15.302 5.465 -14.568 +ATOM 2458 H2 HOH 805 16.692 5.615 -13.990 +ATOM 2459 O HOH 806 16.115 4.984 -11.317 +ATOM 2460 H1 HOH 806 15.531 5.674 -11.632 +ATOM 2461 H2 HOH 806 16.778 4.900 -12.002 +ATOM 2462 O HOH 807 16.115 4.984 -8.215 +ATOM 2463 H1 HOH 807 15.407 5.093 -7.581 +ATOM 2464 H2 HOH 807 16.496 5.858 -8.302 +ATOM 2465 O HOH 808 16.115 4.984 -5.113 +ATOM 2466 H1 HOH 808 16.333 4.174 -4.652 +ATOM 2467 H2 HOH 808 16.538 5.672 -4.601 +ATOM 2468 O HOH 809 16.115 4.984 7.295 +ATOM 2469 H1 HOH 809 15.491 4.290 7.083 +ATOM 2470 H2 HOH 809 16.752 4.960 6.581 +ATOM 2471 O HOH 810 16.115 4.984 10.397 +ATOM 2472 H1 HOH 810 15.657 5.599 9.825 +ATOM 2473 H2 HOH 810 15.640 4.160 10.294 +ATOM 2474 O HOH 811 16.115 4.984 13.499 +ATOM 2475 H1 HOH 811 16.352 5.645 14.149 +ATOM 2476 H2 HOH 811 16.926 4.819 13.018 +ATOM 2477 O HOH 812 16.115 4.984 16.601 +ATOM 2478 H1 HOH 812 15.989 4.648 17.488 +ATOM 2479 H2 HOH 812 16.372 5.897 16.726 +ATOM 2480 O HOH 813 16.115 8.086 -20.623 +ATOM 2481 H1 HOH 813 16.440 8.728 -21.255 +ATOM 2482 H2 HOH 813 16.886 7.570 -20.387 +ATOM 2483 O HOH 814 16.115 8.086 -17.521 +ATOM 2484 H1 HOH 814 15.489 7.574 -18.033 +ATOM 2485 H2 HOH 814 16.336 8.828 -18.085 +ATOM 2486 O HOH 815 16.115 8.086 -14.419 +ATOM 2487 H1 HOH 815 15.448 8.200 -13.743 +ATOM 2488 H2 HOH 815 15.628 7.804 -15.193 +ATOM 2489 O HOH 816 16.115 8.086 -11.317 +ATOM 2490 H1 HOH 816 15.831 7.195 -11.114 +ATOM 2491 H2 HOH 816 16.841 7.972 -11.931 +ATOM 2492 O HOH 817 16.115 8.086 -8.215 +ATOM 2493 H1 HOH 817 16.959 7.969 -8.651 +ATOM 2494 H2 HOH 817 16.158 8.965 -7.840 +ATOM 2495 O HOH 818 16.115 8.086 -5.113 +ATOM 2496 H1 HOH 818 15.363 7.807 -5.635 +ATOM 2497 H2 HOH 818 15.735 8.388 -4.288 +ATOM 2498 O HOH 819 16.115 8.086 -2.011 +ATOM 2499 H1 HOH 819 16.889 8.640 -1.910 +ATOM 2500 H2 HOH 819 16.192 7.436 -1.313 +ATOM 2501 O HOH 820 16.115 8.086 1.091 +ATOM 2502 H1 HOH 820 15.191 8.061 0.844 +ATOM 2503 H2 HOH 820 16.258 7.270 1.570 +ATOM 2504 O HOH 821 16.115 8.086 4.193 +ATOM 2505 H1 HOH 821 15.906 7.726 5.055 +ATOM 2506 H2 HOH 821 16.744 7.469 3.821 +ATOM 2507 O HOH 822 16.115 8.086 7.295 +ATOM 2508 H1 HOH 822 15.470 7.647 7.849 +ATOM 2509 H2 HOH 822 16.550 7.376 6.824 +ATOM 2510 O HOH 823 16.115 8.086 10.397 +ATOM 2511 H1 HOH 823 16.001 7.347 9.800 +ATOM 2512 H2 HOH 823 15.225 8.337 10.642 +ATOM 2513 O HOH 824 16.115 8.086 13.499 +ATOM 2514 H1 HOH 824 15.505 8.438 14.147 +ATOM 2515 H2 HOH 824 16.289 7.192 13.794 +ATOM 2516 O HOH 825 16.115 8.086 16.601 +ATOM 2517 H1 HOH 825 17.051 8.276 16.665 +ATOM 2518 H2 HOH 825 15.916 8.173 15.669 +ATOM 2519 O HOH 826 16.115 11.188 -17.521 +ATOM 2520 H1 HOH 826 16.161 10.334 -17.091 +ATOM 2521 H2 HOH 826 16.832 11.177 -18.155 +ATOM 2522 O HOH 827 16.115 11.188 -14.419 +ATOM 2523 H1 HOH 827 15.188 11.420 -14.361 +ATOM 2524 H2 HOH 827 16.563 12.023 -14.556 +ATOM 2525 O HOH 828 16.115 11.188 -11.317 +ATOM 2526 H1 HOH 828 16.920 10.674 -11.371 +ATOM 2527 H2 HOH 828 16.413 12.085 -11.163 +ATOM 2528 O HOH 829 16.115 11.188 -8.215 +ATOM 2529 H1 HOH 829 16.919 11.700 -8.305 +ATOM 2530 H2 HOH 829 15.840 11.329 -7.309 +ATOM 2531 O HOH 830 16.115 11.188 -5.113 +ATOM 2532 H1 HOH 830 16.421 11.544 -4.279 +ATOM 2533 H2 HOH 830 15.242 11.563 -5.228 +ATOM 2534 O HOH 831 16.115 11.188 -2.011 +ATOM 2535 H1 HOH 831 16.055 11.910 -2.637 +ATOM 2536 H2 HOH 831 16.597 10.505 -2.477 +ATOM 2537 O HOH 832 16.115 11.188 1.091 +ATOM 2538 H1 HOH 832 15.757 10.508 0.521 +ATOM 2539 H2 HOH 832 15.954 10.867 1.978 +ATOM 2540 O HOH 833 16.115 11.188 4.193 +ATOM 2541 H1 HOH 833 16.858 11.069 4.784 +ATOM 2542 H2 HOH 833 15.567 11.842 4.627 +ATOM 2543 O HOH 834 16.115 11.188 7.295 +ATOM 2544 H1 HOH 834 16.472 11.350 8.168 +ATOM 2545 H2 HOH 834 15.210 11.494 7.346 +ATOM 2546 O HOH 835 16.115 11.188 10.397 +ATOM 2547 H1 HOH 835 16.390 11.195 9.481 +ATOM 2548 H2 HOH 835 16.486 11.990 10.765 +ATOM 2549 O HOH 836 16.115 11.188 13.499 +ATOM 2550 H1 HOH 836 16.574 11.948 13.857 +ATOM 2551 H2 HOH 836 16.807 10.650 13.115 +ATOM 2552 O HOH 837 16.115 14.290 -17.521 +ATOM 2553 H1 HOH 837 15.643 13.993 -18.299 +ATOM 2554 H2 HOH 837 16.881 13.719 -17.473 +ATOM 2555 O HOH 838 16.115 14.290 -14.419 +ATOM 2556 H1 HOH 838 16.441 13.641 -15.043 +ATOM 2557 H2 HOH 838 15.621 13.780 -13.777 +ATOM 2558 O HOH 839 16.115 14.290 -11.317 +ATOM 2559 H1 HOH 839 16.622 14.773 -10.665 +ATOM 2560 H2 HOH 839 15.736 14.968 -11.876 +ATOM 2561 O HOH 840 16.115 14.290 -8.215 +ATOM 2562 H1 HOH 840 16.513 14.260 -9.085 +ATOM 2563 H2 HOH 840 16.790 14.674 -7.656 +ATOM 2564 O HOH 841 16.115 14.290 -5.113 +ATOM 2565 H1 HOH 841 16.078 13.714 -5.877 +ATOM 2566 H2 HOH 841 15.622 13.825 -4.437 +ATOM 2567 O HOH 842 16.115 14.290 -2.011 +ATOM 2568 H1 HOH 842 16.242 14.648 -1.133 +ATOM 2569 H2 HOH 842 16.786 14.717 -2.543 +ATOM 2570 O HOH 843 16.115 14.290 1.091 +ATOM 2571 H1 HOH 843 16.651 14.055 0.334 +ATOM 2572 H2 HOH 843 15.330 13.749 1.007 +ATOM 2573 O HOH 844 16.115 14.290 4.193 +ATOM 2574 H1 HOH 844 16.375 13.780 4.960 +ATOM 2575 H2 HOH 844 15.664 15.053 4.554 +ATOM 2576 O HOH 845 16.115 14.290 7.295 +ATOM 2577 H1 HOH 845 16.081 15.034 6.694 +ATOM 2578 H2 HOH 845 15.848 14.652 8.140 +ATOM 2579 O HOH 846 16.115 14.290 10.397 +ATOM 2580 H1 HOH 846 16.737 14.347 9.672 +ATOM 2581 H2 HOH 846 16.344 15.024 10.968 +ATOM 2582 O HOH 847 16.115 14.290 13.499 +ATOM 2583 H1 HOH 847 16.883 14.804 13.248 +ATOM 2584 H2 HOH 847 15.406 14.638 12.959 +ATOM 2585 O HOH 848 16.115 17.392 -14.419 +ATOM 2586 H1 HOH 848 16.586 17.373 -15.252 +ATOM 2587 H2 HOH 848 15.836 16.487 -14.281 +ATOM 2588 O HOH 849 16.115 17.392 -11.317 +ATOM 2589 H1 HOH 849 16.376 17.014 -12.157 +ATOM 2590 H2 HOH 849 16.890 17.867 -11.017 +ATOM 2591 O HOH 850 16.115 17.392 -8.215 +ATOM 2592 H1 HOH 850 16.242 17.919 -9.004 +ATOM 2593 H2 HOH 850 16.850 17.627 -7.649 +ATOM 2594 O HOH 851 16.115 17.392 -5.113 +ATOM 2595 H1 HOH 851 16.873 17.937 -5.324 +ATOM 2596 H2 HOH 851 15.986 17.514 -4.173 +ATOM 2597 O HOH 852 16.115 17.392 -2.011 +ATOM 2598 H1 HOH 852 16.453 16.709 -2.590 +ATOM 2599 H2 HOH 852 15.407 16.968 -1.526 +ATOM 2600 O HOH 853 16.115 17.392 1.091 +ATOM 2601 H1 HOH 853 16.172 18.100 0.449 +ATOM 2602 H2 HOH 853 15.621 16.704 0.647 +ATOM 2603 O HOH 854 16.115 17.392 4.193 +ATOM 2604 H1 HOH 854 16.304 16.662 3.604 +ATOM 2605 H2 HOH 854 15.164 17.377 4.296 +ATOM 2606 O HOH 855 16.115 17.392 7.295 +ATOM 2607 H1 HOH 855 15.676 16.681 6.829 +ATOM 2608 H2 HOH 855 15.977 18.162 6.744 +ATOM 2609 O HOH 856 16.115 17.392 10.397 +ATOM 2610 H1 HOH 856 16.576 18.230 10.362 +ATOM 2611 H2 HOH 856 15.949 17.249 11.329 +ATOM 2612 O HOH 857 16.115 20.494 -11.317 +ATOM 2613 H1 HOH 857 15.429 21.158 -11.249 +ATOM 2614 H2 HOH 857 16.813 20.810 -10.743 +ATOM 2615 O HOH 858 16.115 20.494 -8.215 +ATOM 2616 H1 HOH 858 15.568 21.271 -8.103 +ATOM 2617 H2 HOH 858 16.839 20.789 -8.767 +ATOM 2618 O HOH 859 16.115 20.494 -5.113 +ATOM 2619 H1 HOH 859 16.782 20.232 -5.747 +ATOM 2620 H2 HOH 859 15.778 19.669 -4.765 +ATOM 2621 O HOH 860 16.115 20.494 -2.011 +ATOM 2622 H1 HOH 860 16.846 20.351 -2.612 +ATOM 2623 H2 HOH 860 15.513 21.059 -2.495 +ATOM 2624 O HOH 861 16.115 20.494 1.091 +ATOM 2625 H1 HOH 861 15.653 21.201 0.640 +ATOM 2626 H2 HOH 861 16.838 20.268 0.506 +ATOM 2627 O HOH 862 16.115 20.494 4.193 +ATOM 2628 H1 HOH 862 16.031 21.329 4.655 +ATOM 2629 H2 HOH 862 15.217 20.175 4.108 +ATOM 2630 O HOH 863 16.115 20.494 7.295 +ATOM 2631 H1 HOH 863 16.242 19.963 8.081 +ATOM 2632 H2 HOH 863 16.276 21.392 7.584 +ATOM 2633 O HOH 864 16.115 23.596 -5.113 +ATOM 2634 H1 HOH 864 16.863 23.552 -5.709 +ATOM 2635 H2 HOH 864 16.496 23.842 -4.270 +ATOM 2636 O HOH 865 16.115 23.596 -2.011 +ATOM 2637 H1 HOH 865 16.736 22.896 -1.814 +ATOM 2638 H2 HOH 865 16.451 23.996 -2.813 +ATOM 2639 O HOH 866 16.115 23.596 1.091 +ATOM 2640 H1 HOH 866 16.800 24.021 0.576 +ATOM 2641 H2 HOH 866 16.563 23.288 1.878 +ATOM 2642 O HOH 867 19.217 -10.526 -8.215 +ATOM 2643 H1 HOH 867 18.773 -11.368 -8.114 +ATOM 2644 H2 HOH 867 18.724 -10.075 -8.900 +ATOM 2645 O HOH 868 19.217 -10.526 -5.113 +ATOM 2646 H1 HOH 868 18.709 -10.038 -4.466 +ATOM 2647 H2 HOH 868 20.128 -10.298 -4.925 +ATOM 2648 O HOH 869 19.217 -10.526 -2.011 +ATOM 2649 H1 HOH 869 18.924 -11.412 -1.799 +ATOM 2650 H2 HOH 869 18.458 -9.973 -1.830 +ATOM 2651 O HOH 870 19.217 -10.526 1.091 +ATOM 2652 H1 HOH 870 19.844 -9.961 1.542 +ATOM 2653 H2 HOH 870 18.446 -9.975 0.961 +ATOM 2654 O HOH 871 19.217 -10.526 4.193 +ATOM 2655 H1 HOH 871 18.996 -11.420 4.453 +ATOM 2656 H2 HOH 871 18.655 -9.973 4.735 +ATOM 2657 O HOH 872 19.217 -7.424 -14.419 +ATOM 2658 H1 HOH 872 18.852 -8.110 -13.860 +ATOM 2659 H2 HOH 872 18.666 -6.660 -14.253 +ATOM 2660 O HOH 873 19.217 -7.424 -11.317 +ATOM 2661 H1 HOH 873 19.033 -8.109 -10.675 +ATOM 2662 H2 HOH 873 19.781 -7.848 -11.964 +ATOM 2663 O HOH 874 19.217 -7.424 -8.215 +ATOM 2664 H1 HOH 874 20.092 -7.498 -7.835 +ATOM 2665 H2 HOH 874 19.208 -8.069 -8.922 +ATOM 2666 O HOH 875 19.217 -7.424 -5.113 +ATOM 2667 H1 HOH 875 18.590 -7.587 -5.818 +ATOM 2668 H2 HOH 875 20.066 -7.661 -5.487 +ATOM 2669 O HOH 876 19.217 -7.424 -2.011 +ATOM 2670 H1 HOH 876 19.799 -7.869 -2.627 +ATOM 2671 H2 HOH 876 18.767 -6.766 -2.540 +ATOM 2672 O HOH 877 19.217 -7.424 1.091 +ATOM 2673 H1 HOH 877 19.791 -8.043 0.640 +ATOM 2674 H2 HOH 877 18.366 -7.861 1.115 +ATOM 2675 O HOH 878 19.217 -7.424 4.193 +ATOM 2676 H1 HOH 878 19.098 -7.660 3.273 +ATOM 2677 H2 HOH 878 20.049 -7.829 4.438 +ATOM 2678 O HOH 879 19.217 -7.424 7.295 +ATOM 2679 H1 HOH 879 20.118 -7.220 7.046 +ATOM 2680 H2 HOH 879 18.836 -6.578 7.530 +ATOM 2681 O HOH 880 19.217 -7.424 10.397 +ATOM 2682 H1 HOH 880 18.979 -7.226 11.303 +ATOM 2683 H2 HOH 880 20.114 -7.754 10.452 +ATOM 2684 O HOH 881 19.217 -4.322 -14.419 +ATOM 2685 H1 HOH 881 19.220 -3.384 -14.230 +ATOM 2686 H2 HOH 881 18.675 -4.704 -13.730 +ATOM 2687 O HOH 882 19.217 -4.322 -11.317 +ATOM 2688 H1 HOH 882 18.782 -4.201 -10.474 +ATOM 2689 H2 HOH 882 19.063 -3.503 -11.787 +ATOM 2690 O HOH 883 19.217 -4.322 -8.215 +ATOM 2691 H1 HOH 883 18.998 -5.179 -7.850 +ATOM 2692 H2 HOH 883 19.956 -4.019 -7.688 +ATOM 2693 O HOH 884 19.217 -4.322 -5.113 +ATOM 2694 H1 HOH 884 18.588 -3.697 -4.754 +ATOM 2695 H2 HOH 884 19.811 -3.789 -5.642 +ATOM 2696 O HOH 885 19.217 -4.322 -2.011 +ATOM 2697 H1 HOH 885 19.914 -4.920 -1.740 +ATOM 2698 H2 HOH 885 18.958 -3.875 -1.205 +ATOM 2699 O HOH 886 19.217 -4.322 1.091 +ATOM 2700 H1 HOH 886 18.768 -3.545 1.422 +ATOM 2701 H2 HOH 886 19.296 -4.895 1.854 +ATOM 2702 O HOH 887 19.217 -4.322 4.193 +ATOM 2703 H1 HOH 887 19.397 -4.777 3.371 +ATOM 2704 H2 HOH 887 18.262 -4.290 4.246 +ATOM 2705 O HOH 888 19.217 -4.322 7.295 +ATOM 2706 H1 HOH 888 20.038 -3.843 7.185 +ATOM 2707 H2 HOH 888 19.345 -4.836 8.092 +ATOM 2708 O HOH 889 19.217 -4.322 10.397 +ATOM 2709 H1 HOH 889 20.055 -3.957 10.113 +ATOM 2710 H2 HOH 889 19.332 -4.485 11.333 +ATOM 2711 O HOH 890 19.217 -1.220 -17.521 +ATOM 2712 H1 HOH 890 19.623 -0.976 -16.690 +ATOM 2713 H2 HOH 890 19.515 -2.116 -17.679 +ATOM 2714 O HOH 891 19.217 -1.220 -14.419 +ATOM 2715 H1 HOH 891 18.321 -1.074 -14.116 +ATOM 2716 H2 HOH 891 19.675 -0.404 -14.218 +ATOM 2717 O HOH 892 19.217 -1.220 -11.317 +ATOM 2718 H1 HOH 892 19.367 -1.927 -10.690 +ATOM 2719 H2 HOH 892 19.963 -0.632 -11.199 +ATOM 2720 O HOH 893 19.217 -1.220 -8.215 +ATOM 2721 H1 HOH 893 19.644 -1.906 -7.702 +ATOM 2722 H2 HOH 893 19.938 -0.681 -8.541 +ATOM 2723 O HOH 894 19.217 -1.220 -5.113 +ATOM 2724 H1 HOH 894 19.694 -1.127 -4.289 +ATOM 2725 H2 HOH 894 19.314 -2.144 -5.343 +ATOM 2726 O HOH 895 19.217 -1.220 -2.011 +ATOM 2727 H1 HOH 895 18.692 -1.786 -1.446 +ATOM 2728 H2 HOH 895 19.946 -1.773 -2.293 +ATOM 2729 O HOH 896 19.217 -1.220 1.091 +ATOM 2730 H1 HOH 896 19.226 -1.113 0.140 +ATOM 2731 H2 HOH 896 18.703 -2.014 1.239 +ATOM 2732 O HOH 897 19.217 -1.220 4.193 +ATOM 2733 H1 HOH 897 20.024 -0.864 4.565 +ATOM 2734 H2 HOH 897 18.530 -0.939 4.796 +ATOM 2735 O HOH 898 19.217 -1.220 7.295 +ATOM 2736 H1 HOH 898 19.869 -1.300 6.599 +ATOM 2737 H2 HOH 898 18.409 -1.555 6.907 +ATOM 2738 O HOH 899 19.217 -1.220 10.397 +ATOM 2739 H1 HOH 899 18.466 -1.414 9.837 +ATOM 2740 H2 HOH 899 19.240 -1.941 11.026 +ATOM 2741 O HOH 900 19.217 -1.220 13.499 +ATOM 2742 H1 HOH 900 19.979 -0.781 13.121 +ATOM 2743 H2 HOH 900 19.143 -2.038 13.008 +ATOM 2744 O HOH 901 19.217 1.882 -17.521 +ATOM 2745 H1 HOH 901 20.029 1.997 -17.029 +ATOM 2746 H2 HOH 901 19.469 1.354 -18.279 +ATOM 2747 O HOH 902 19.217 1.882 -14.419 +ATOM 2748 H1 HOH 902 20.029 1.503 -14.757 +ATOM 2749 H2 HOH 902 18.861 1.208 -13.841 +ATOM 2750 O HOH 903 19.217 1.882 -11.317 +ATOM 2751 H1 HOH 903 20.103 1.601 -11.087 +ATOM 2752 H2 HOH 903 18.944 2.436 -10.586 +ATOM 2753 O HOH 904 19.217 1.882 -8.215 +ATOM 2754 H1 HOH 904 18.467 2.352 -7.852 +ATOM 2755 H2 HOH 904 19.483 1.280 -7.520 +ATOM 2756 O HOH 905 19.217 1.882 -5.113 +ATOM 2757 H1 HOH 905 19.438 2.074 -6.024 +ATOM 2758 H2 HOH 905 18.771 2.670 -4.803 +ATOM 2759 O HOH 906 19.217 1.882 -2.011 +ATOM 2760 H1 HOH 906 18.839 1.269 -2.640 +ATOM 2761 H2 HOH 906 19.111 1.451 -1.163 +ATOM 2762 O HOH 907 19.217 1.882 1.091 +ATOM 2763 H1 HOH 907 18.618 1.439 0.491 +ATOM 2764 H2 HOH 907 19.022 1.503 1.948 +ATOM 2765 O HOH 908 19.217 1.882 4.193 +ATOM 2766 H1 HOH 908 19.824 1.264 4.599 +ATOM 2767 H2 HOH 908 19.215 2.637 4.781 +ATOM 2768 O HOH 909 19.217 1.882 7.295 +ATOM 2769 H1 HOH 909 19.771 2.316 6.647 +ATOM 2770 H2 HOH 909 19.022 2.563 7.938 +ATOM 2771 O HOH 910 19.217 1.882 10.397 +ATOM 2772 H1 HOH 910 19.824 1.145 10.333 +ATOM 2773 H2 HOH 910 18.482 1.544 10.908 +ATOM 2774 O HOH 911 19.217 1.882 13.499 +ATOM 2775 H1 HOH 911 19.603 1.376 12.784 +ATOM 2776 H2 HOH 911 19.691 2.713 13.488 +ATOM 2777 O HOH 912 19.217 4.984 -17.521 +ATOM 2778 H1 HOH 912 18.638 4.659 -16.833 +ATOM 2779 H2 HOH 912 19.803 4.250 -17.708 +ATOM 2780 O HOH 913 19.217 4.984 -14.419 +ATOM 2781 H1 HOH 913 18.670 5.751 -14.254 +ATOM 2782 H2 HOH 913 18.949 4.680 -15.286 +ATOM 2783 O HOH 914 19.217 4.984 -11.317 +ATOM 2784 H1 HOH 914 19.861 5.339 -11.930 +ATOM 2785 H2 HOH 914 18.816 5.755 -10.918 +ATOM 2786 O HOH 915 19.217 4.984 -8.215 +ATOM 2787 H1 HOH 915 19.816 5.262 -7.522 +ATOM 2788 H2 HOH 915 18.450 5.546 -8.109 +ATOM 2789 O HOH 916 19.217 4.984 -5.113 +ATOM 2790 H1 HOH 916 19.790 5.668 -4.767 +ATOM 2791 H2 HOH 916 19.554 4.811 -5.992 +ATOM 2792 O HOH 917 19.217 4.984 -2.011 +ATOM 2793 H1 HOH 917 19.990 4.869 -2.564 +ATOM 2794 H2 HOH 917 18.905 5.865 -2.216 +ATOM 2795 O HOH 918 19.217 4.984 1.091 +ATOM 2796 H1 HOH 918 20.052 4.522 1.022 +ATOM 2797 H2 HOH 918 18.960 4.880 2.007 +ATOM 2798 O HOH 919 19.217 4.984 4.193 +ATOM 2799 H1 HOH 919 19.975 4.910 3.613 +ATOM 2800 H2 HOH 919 18.938 5.895 4.107 +ATOM 2801 O HOH 920 19.217 4.984 7.295 +ATOM 2802 H1 HOH 920 18.942 5.557 8.010 +ATOM 2803 H2 HOH 920 18.539 5.090 6.628 +ATOM 2804 O HOH 921 19.217 4.984 10.397 +ATOM 2805 H1 HOH 921 19.501 4.681 9.535 +ATOM 2806 H2 HOH 921 19.797 5.719 10.596 +ATOM 2807 O HOH 922 19.217 4.984 13.499 +ATOM 2808 H1 HOH 922 18.854 4.308 12.928 +ATOM 2809 H2 HOH 922 18.641 5.738 13.375 +ATOM 2810 O HOH 923 19.217 8.086 -17.521 +ATOM 2811 H1 HOH 923 19.561 7.307 -17.957 +ATOM 2812 H2 HOH 923 19.943 8.399 -16.982 +ATOM 2813 O HOH 924 19.217 8.086 -14.419 +ATOM 2814 H1 HOH 924 18.399 8.470 -14.103 +ATOM 2815 H2 HOH 924 19.847 8.253 -13.718 +ATOM 2816 O HOH 925 19.217 8.086 -11.317 +ATOM 2817 H1 HOH 925 19.554 8.033 -12.211 +ATOM 2818 H2 HOH 925 19.807 8.697 -10.875 +ATOM 2819 O HOH 926 19.217 8.086 -8.215 +ATOM 2820 H1 HOH 926 19.959 8.661 -8.403 +ATOM 2821 H2 HOH 926 18.645 8.176 -8.977 +ATOM 2822 O HOH 927 19.217 8.086 -5.113 +ATOM 2823 H1 HOH 927 19.376 7.326 -4.553 +ATOM 2824 H2 HOH 927 20.089 8.363 -5.394 +ATOM 2825 O HOH 928 19.217 8.086 -2.011 +ATOM 2826 H1 HOH 928 19.099 7.157 -1.814 +ATOM 2827 H2 HOH 928 18.336 8.404 -2.207 +ATOM 2828 O HOH 929 19.217 8.086 1.091 +ATOM 2829 H1 HOH 929 19.760 8.874 1.104 +ATOM 2830 H2 HOH 929 19.753 7.432 0.642 +ATOM 2831 O HOH 930 19.217 8.086 4.193 +ATOM 2832 H1 HOH 930 18.743 8.112 3.362 +ATOM 2833 H2 HOH 930 18.929 7.273 4.608 +ATOM 2834 O HOH 931 19.217 8.086 7.295 +ATOM 2835 H1 HOH 931 18.958 8.903 6.870 +ATOM 2836 H2 HOH 931 20.174 8.117 7.310 +ATOM 2837 O HOH 932 19.217 8.086 10.397 +ATOM 2838 H1 HOH 932 19.862 7.439 10.114 +ATOM 2839 H2 HOH 932 18.931 8.510 9.588 +ATOM 2840 O HOH 933 19.217 8.086 13.499 +ATOM 2841 H1 HOH 933 19.738 7.546 14.093 +ATOM 2842 H2 HOH 933 18.549 8.481 14.059 +ATOM 2843 O HOH 934 19.217 11.188 -17.521 +ATOM 2844 H1 HOH 934 19.997 10.871 -17.066 +ATOM 2845 H2 HOH 934 19.554 11.796 -18.179 +ATOM 2846 O HOH 935 19.217 11.188 -14.419 +ATOM 2847 H1 HOH 935 18.416 11.416 -14.891 +ATOM 2848 H2 HOH 935 18.915 10.908 -13.555 +ATOM 2849 O HOH 936 19.217 11.188 -11.317 +ATOM 2850 H1 HOH 936 19.103 11.814 -10.602 +ATOM 2851 H2 HOH 936 19.187 10.331 -10.893 +ATOM 2852 O HOH 937 19.217 11.188 -8.215 +ATOM 2853 H1 HOH 937 19.208 10.430 -7.632 +ATOM 2854 H2 HOH 937 20.021 11.655 -7.988 +ATOM 2855 O HOH 938 19.217 11.188 -5.113 +ATOM 2856 H1 HOH 938 19.963 11.354 -4.537 +ATOM 2857 H2 HOH 938 19.602 11.098 -5.984 +ATOM 2858 O HOH 939 19.217 11.188 -2.011 +ATOM 2859 H1 HOH 939 19.941 10.814 -1.509 +ATOM 2860 H2 HOH 939 18.602 11.500 -1.348 +ATOM 2861 O HOH 940 19.217 11.188 1.091 +ATOM 2862 H1 HOH 940 18.736 10.817 0.351 +ATOM 2863 H2 HOH 940 18.569 11.249 1.792 +ATOM 2864 O HOH 941 19.217 11.188 4.193 +ATOM 2865 H1 HOH 941 19.027 11.326 3.265 +ATOM 2866 H2 HOH 941 18.767 11.905 4.639 +ATOM 2867 O HOH 942 19.217 11.188 7.295 +ATOM 2868 H1 HOH 942 19.933 11.042 6.677 +ATOM 2869 H2 HOH 942 18.480 11.463 6.750 +ATOM 2870 O HOH 943 19.217 11.188 10.397 +ATOM 2871 H1 HOH 943 19.869 11.166 9.697 +ATOM 2872 H2 HOH 943 18.647 11.923 10.171 +ATOM 2873 O HOH 944 19.217 11.188 13.499 +ATOM 2874 H1 HOH 944 19.575 11.397 12.637 +ATOM 2875 H2 HOH 944 18.862 10.305 13.404 +ATOM 2876 O HOH 945 19.217 14.290 -14.419 +ATOM 2877 H1 HOH 945 18.531 14.707 -14.940 +ATOM 2878 H2 HOH 945 18.750 13.674 -13.855 +ATOM 2879 O HOH 946 19.217 14.290 -11.317 +ATOM 2880 H1 HOH 946 19.025 15.024 -10.733 +ATOM 2881 H2 HOH 946 18.803 13.536 -10.899 +ATOM 2882 O HOH 947 19.217 14.290 -8.215 +ATOM 2883 H1 HOH 947 18.634 13.776 -8.773 +ATOM 2884 H2 HOH 947 20.071 13.868 -8.306 +ATOM 2885 O HOH 948 19.217 14.290 -5.113 +ATOM 2886 H1 HOH 948 18.886 13.855 -4.328 +ATOM 2887 H2 HOH 948 19.457 13.574 -5.701 +ATOM 2888 O HOH 949 19.217 14.290 -2.011 +ATOM 2889 H1 HOH 949 18.814 15.151 -2.124 +ATOM 2890 H2 HOH 949 19.061 13.841 -2.841 +ATOM 2891 O HOH 950 19.217 14.290 1.091 +ATOM 2892 H1 HOH 950 19.483 14.985 1.693 +ATOM 2893 H2 HOH 950 18.913 13.583 1.660 +ATOM 2894 O HOH 951 19.217 14.290 4.193 +ATOM 2895 H1 HOH 951 18.426 14.667 4.577 +ATOM 2896 H2 HOH 951 19.239 13.392 4.523 +ATOM 2897 O HOH 952 19.217 14.290 7.295 +ATOM 2898 H1 HOH 952 18.645 15.019 7.055 +ATOM 2899 H2 HOH 952 19.856 14.674 7.896 +ATOM 2900 O HOH 953 19.217 14.290 10.397 +ATOM 2901 H1 HOH 953 19.329 14.082 11.325 +ATOM 2902 H2 HOH 953 18.641 15.054 10.390 +ATOM 2903 O HOH 954 19.217 17.392 -14.419 +ATOM 2904 H1 HOH 954 18.398 17.799 -14.701 +ATOM 2905 H2 HOH 954 19.489 17.903 -13.657 +ATOM 2906 O HOH 955 19.217 17.392 -11.317 +ATOM 2907 H1 HOH 955 19.825 18.131 -11.282 +ATOM 2908 H2 HOH 955 19.561 16.769 -10.678 +ATOM 2909 O HOH 956 19.217 17.392 -8.215 +ATOM 2910 H1 HOH 956 19.198 16.687 -7.569 +ATOM 2911 H2 HOH 956 19.722 18.089 -7.795 +ATOM 2912 O HOH 957 19.217 17.392 -5.113 +ATOM 2913 H1 HOH 957 19.560 17.914 -5.839 +ATOM 2914 H2 HOH 957 18.544 17.945 -4.717 +ATOM 2915 O HOH 958 19.217 17.392 -2.011 +ATOM 2916 H1 HOH 958 18.920 16.719 -2.623 +ATOM 2917 H2 HOH 958 19.750 17.982 -2.544 +ATOM 2918 O HOH 959 19.217 17.392 1.091 +ATOM 2919 H1 HOH 959 18.786 17.033 1.866 +ATOM 2920 H2 HOH 959 18.577 17.284 0.388 +ATOM 2921 O HOH 960 19.217 17.392 4.193 +ATOM 2922 H1 HOH 960 20.158 17.243 4.289 +ATOM 2923 H2 HOH 960 19.061 17.338 3.251 +ATOM 2924 O HOH 961 19.217 17.392 7.295 +ATOM 2925 H1 HOH 961 19.899 17.241 7.950 +ATOM 2926 H2 HOH 961 18.982 18.314 7.403 +ATOM 2927 O HOH 962 19.217 17.392 10.397 +ATOM 2928 H1 HOH 962 18.759 17.778 11.144 +ATOM 2929 H2 HOH 962 18.788 17.771 9.630 +ATOM 2930 O HOH 963 19.217 20.494 -8.215 +ATOM 2931 H1 HOH 963 19.241 19.539 -8.264 +ATOM 2932 H2 HOH 963 19.640 20.786 -9.023 +ATOM 2933 O HOH 964 19.217 20.494 -5.113 +ATOM 2934 H1 HOH 964 18.595 21.020 -4.612 +ATOM 2935 H2 HOH 964 20.064 20.672 -4.705 +ATOM 2936 O HOH 965 19.217 20.494 -2.011 +ATOM 2937 H1 HOH 965 19.892 20.906 -2.551 +ATOM 2938 H2 HOH 965 18.542 21.166 -1.917 +ATOM 2939 O HOH 966 19.217 20.494 1.091 +ATOM 2940 H1 HOH 966 18.783 21.143 0.538 +ATOM 2941 H2 HOH 966 19.902 20.124 0.534 +ATOM 2942 O HOH 967 19.217 20.494 4.193 +ATOM 2943 H1 HOH 967 18.570 20.591 3.494 +ATOM 2944 H2 HOH 967 18.700 20.293 4.973 +ATOM 2945 O HOH 968 22.319 -10.526 -2.011 +ATOM 2946 H1 HOH 968 22.694 -11.149 -1.389 +ATOM 2947 H2 HOH 968 22.779 -9.706 -1.835 +ATOM 2948 O HOH 969 22.319 -7.424 -11.317 +ATOM 2949 H1 HOH 969 21.578 -8.025 -11.393 +ATOM 2950 H2 HOH 969 22.274 -7.100 -10.418 +ATOM 2951 O HOH 970 22.319 -7.424 -8.215 +ATOM 2952 H1 HOH 970 21.689 -8.137 -8.109 +ATOM 2953 H2 HOH 970 22.319 -6.976 -7.370 +ATOM 2954 O HOH 971 22.319 -7.424 -5.113 +ATOM 2955 H1 HOH 971 21.816 -6.782 -5.613 +ATOM 2956 H2 HOH 971 23.172 -7.451 -5.547 +ATOM 2957 O HOH 972 22.319 -7.424 -2.011 +ATOM 2958 H1 HOH 972 22.574 -6.612 -1.574 +ATOM 2959 H2 HOH 972 21.484 -7.220 -2.430 +ATOM 2960 O HOH 973 22.319 -7.424 1.091 +ATOM 2961 H1 HOH 973 22.060 -6.631 0.623 +ATOM 2962 H2 HOH 973 22.687 -7.106 1.916 +ATOM 2963 O HOH 974 22.319 -7.424 4.193 +ATOM 2964 H1 HOH 974 21.809 -7.733 3.445 +ATOM 2965 H2 HOH 974 23.033 -8.057 4.274 +ATOM 2966 O HOH 975 22.319 -7.424 7.295 +ATOM 2967 H1 HOH 975 22.333 -6.541 6.928 +ATOM 2968 H2 HOH 975 23.136 -7.822 6.995 +ATOM 2969 O HOH 976 22.319 -4.322 -14.419 +ATOM 2970 H1 HOH 976 21.767 -4.283 -15.200 +ATOM 2971 H2 HOH 976 21.709 -4.492 -13.702 +ATOM 2972 O HOH 977 22.319 -4.322 -11.317 +ATOM 2973 H1 HOH 977 21.863 -5.095 -11.650 +ATOM 2974 H2 HOH 977 21.841 -4.083 -10.524 +ATOM 2975 O HOH 978 22.319 -4.322 -8.215 +ATOM 2976 H1 HOH 978 22.701 -3.722 -8.856 +ATOM 2977 H2 HOH 978 21.921 -3.751 -7.559 +ATOM 2978 O HOH 979 22.319 -4.322 -5.113 +ATOM 2979 H1 HOH 979 21.622 -4.420 -4.465 +ATOM 2980 H2 HOH 979 22.124 -4.983 -5.777 +ATOM 2981 O HOH 980 22.319 -4.322 -2.011 +ATOM 2982 H1 HOH 980 21.437 -4.354 -2.381 +ATOM 2983 H2 HOH 980 22.511 -3.388 -1.928 +ATOM 2984 O HOH 981 22.319 -4.322 1.091 +ATOM 2985 H1 HOH 981 21.691 -3.636 0.866 +ATOM 2986 H2 HOH 981 22.713 -4.571 0.255 +ATOM 2987 O HOH 982 22.319 -4.322 4.193 +ATOM 2988 H1 HOH 982 22.185 -3.635 3.540 +ATOM 2989 H2 HOH 982 21.695 -4.118 4.889 +ATOM 2990 O HOH 983 22.319 -4.322 7.295 +ATOM 2991 H1 HOH 983 21.876 -3.479 7.388 +ATOM 2992 H2 HOH 983 21.651 -4.970 7.518 +ATOM 2993 O HOH 984 22.319 -4.322 10.397 +ATOM 2994 H1 HOH 984 22.842 -3.536 10.551 +ATOM 2995 H2 HOH 984 21.469 -4.126 10.791 +ATOM 2996 O HOH 985 22.319 -1.220 -14.419 +ATOM 2997 H1 HOH 985 21.785 -0.599 -13.924 +ATOM 2998 H2 HOH 985 21.702 -1.893 -14.705 +ATOM 2999 O HOH 986 22.319 -1.220 -11.317 +ATOM 3000 H1 HOH 986 21.730 -1.200 -12.071 +ATOM 3001 H2 HOH 986 22.501 -0.300 -11.128 +ATOM 3002 O HOH 987 22.319 -1.220 -8.215 +ATOM 3003 H1 HOH 987 21.654 -1.773 -7.805 +ATOM 3004 H2 HOH 987 22.399 -0.467 -7.630 +ATOM 3005 O HOH 988 22.319 -1.220 -5.113 +ATOM 3006 H1 HOH 988 22.553 -0.630 -5.830 +ATOM 3007 H2 HOH 988 21.608 -1.755 -5.465 +ATOM 3008 O HOH 989 22.319 -1.220 -2.011 +ATOM 3009 H1 HOH 989 21.729 -0.706 -1.460 +ATOM 3010 H2 HOH 989 21.748 -1.624 -2.664 +ATOM 3011 O HOH 990 22.319 -1.220 1.091 +ATOM 3012 H1 HOH 990 22.189 -0.997 0.170 +ATOM 3013 H2 HOH 990 21.484 -1.012 1.508 +ATOM 3014 O HOH 991 22.319 -1.220 4.193 +ATOM 3015 H1 HOH 991 21.574 -1.783 4.403 +ATOM 3016 H2 HOH 991 22.585 -1.492 3.315 +ATOM 3017 O HOH 992 22.319 -1.220 7.295 +ATOM 3018 H1 HOH 992 23.154 -1.463 7.696 +ATOM 3019 H2 HOH 992 21.778 -2.006 7.373 +ATOM 3020 O HOH 993 22.319 -1.220 10.397 +ATOM 3021 H1 HOH 993 22.995 -0.562 10.235 +ATOM 3022 H2 HOH 993 22.333 -1.776 9.618 +ATOM 3023 O HOH 994 22.319 1.882 -14.419 +ATOM 3024 H1 HOH 994 22.144 1.074 -14.902 +ATOM 3025 H2 HOH 994 21.925 2.571 -14.953 +ATOM 3026 O HOH 995 22.319 1.882 -11.317 +ATOM 3027 H1 HOH 995 22.924 2.349 -11.894 +ATOM 3028 H2 HOH 995 22.305 2.401 -10.513 +ATOM 3029 O HOH 996 22.319 1.882 -8.215 +ATOM 3030 H1 HOH 996 22.302 2.773 -8.565 +ATOM 3031 H2 HOH 996 22.357 1.321 -8.989 +ATOM 3032 O HOH 997 22.319 1.882 -5.113 +ATOM 3033 H1 HOH 997 22.301 1.024 -4.690 +ATOM 3034 H2 HOH 997 21.682 1.813 -5.823 +ATOM 3035 O HOH 998 22.319 1.882 -2.011 +ATOM 3036 H1 HOH 998 21.846 1.252 -2.553 +ATOM 3037 H2 HOH 998 23.105 1.414 -1.730 +ATOM 3038 O HOH 999 22.319 1.882 1.091 +ATOM 3039 H1 HOH 999 21.949 2.388 0.368 +ATOM 3040 H2 HOH 999 22.923 1.269 0.671 +ATOM 3041 O HOH 1000 22.319 1.882 4.193 +ATOM 3042 H1 HOH 1000 22.606 1.682 5.084 +ATOM 3043 H2 HOH 1000 22.672 1.168 3.662 +ATOM 3044 O HOH 1001 22.319 1.882 7.295 +ATOM 3045 H1 HOH 1001 22.251 2.592 6.657 +ATOM 3046 H2 HOH 1001 21.902 1.134 6.867 +ATOM 3047 O HOH 1002 22.319 1.882 10.397 +ATOM 3048 H1 HOH 1002 22.275 2.762 10.024 +ATOM 3049 H2 HOH 1002 21.730 1.911 11.150 +ATOM 3050 O HOH 1003 22.319 4.984 -17.521 +ATOM 3051 H1 HOH 1003 21.824 4.603 -18.246 +ATOM 3052 H2 HOH 1003 22.947 4.304 -17.276 +ATOM 3053 O HOH 1004 22.319 4.984 -14.419 +ATOM 3054 H1 HOH 1004 22.985 5.641 -14.623 +ATOM 3055 H2 HOH 1004 21.537 5.283 -14.882 +ATOM 3056 O HOH 1005 22.319 4.984 -11.317 +ATOM 3057 H1 HOH 1005 22.006 4.956 -10.413 +ATOM 3058 H2 HOH 1005 21.627 4.561 -11.825 +ATOM 3059 O HOH 1006 22.319 4.984 -8.215 +ATOM 3060 H1 HOH 1006 22.516 4.306 -8.861 +ATOM 3061 H2 HOH 1006 21.708 4.567 -7.608 +ATOM 3062 O HOH 1007 22.319 4.984 -5.113 +ATOM 3063 H1 HOH 1007 21.545 4.800 -5.645 +ATOM 3064 H2 HOH 1007 23.038 4.563 -5.583 +ATOM 3065 O HOH 1008 22.319 4.984 -2.011 +ATOM 3066 H1 HOH 1008 22.986 4.716 -1.379 +ATOM 3067 H2 HOH 1008 21.695 4.258 -2.023 +ATOM 3068 O HOH 1009 22.319 4.984 1.091 +ATOM 3069 H1 HOH 1009 22.890 5.456 1.697 +ATOM 3070 H2 HOH 1009 21.519 5.508 1.058 +ATOM 3071 O HOH 1010 22.319 4.984 4.193 +ATOM 3072 H1 HOH 1010 23.196 5.268 4.450 +ATOM 3073 H2 HOH 1010 21.797 5.065 4.991 +ATOM 3074 O HOH 1011 22.319 4.984 7.295 +ATOM 3075 H1 HOH 1011 21.948 5.111 8.168 +ATOM 3076 H2 HOH 1011 22.352 4.034 7.185 +ATOM 3077 O HOH 1012 22.319 4.984 10.397 +ATOM 3078 H1 HOH 1012 21.802 4.325 9.934 +ATOM 3079 H2 HOH 1012 22.395 5.709 9.777 +ATOM 3080 O HOH 1013 22.319 4.984 13.499 +ATOM 3081 H1 HOH 1013 22.881 4.285 13.167 +ATOM 3082 H2 HOH 1013 22.005 5.433 12.715 +ATOM 3083 O HOH 1014 22.319 8.086 -14.419 +ATOM 3084 H1 HOH 1014 21.910 8.943 -14.534 +ATOM 3085 H2 HOH 1014 21.818 7.673 -13.716 +ATOM 3086 O HOH 1015 22.319 8.086 -11.317 +ATOM 3087 H1 HOH 1015 22.196 7.658 -12.164 +ATOM 3088 H2 HOH 1015 23.046 8.693 -11.459 +ATOM 3089 O HOH 1016 22.319 8.086 -8.215 +ATOM 3090 H1 HOH 1016 21.686 7.514 -7.782 +ATOM 3091 H2 HOH 1016 21.814 8.862 -8.459 +ATOM 3092 O HOH 1017 22.319 8.086 -5.113 +ATOM 3093 H1 HOH 1017 22.810 7.875 -5.907 +ATOM 3094 H2 HOH 1017 22.530 7.378 -4.505 +ATOM 3095 O HOH 1018 22.319 8.086 -2.011 +ATOM 3096 H1 HOH 1018 22.091 8.831 -2.567 +ATOM 3097 H2 HOH 1018 21.477 7.708 -1.758 +ATOM 3098 O HOH 1019 22.319 8.086 1.091 +ATOM 3099 H1 HOH 1019 22.542 8.982 0.840 +ATOM 3100 H2 HOH 1019 23.089 7.771 1.564 +ATOM 3101 O HOH 1020 22.319 8.086 4.193 +ATOM 3102 H1 HOH 1020 22.328 8.854 4.764 +ATOM 3103 H2 HOH 1020 23.229 7.788 4.178 +ATOM 3104 O HOH 1021 22.319 8.086 7.295 +ATOM 3105 H1 HOH 1021 22.832 8.667 6.734 +ATOM 3106 H2 HOH 1021 21.411 8.351 7.150 +ATOM 3107 O HOH 1022 22.319 8.086 10.397 +ATOM 3108 H1 HOH 1022 21.558 7.593 10.093 +ATOM 3109 H2 HOH 1022 22.792 7.474 10.961 +ATOM 3110 O HOH 1023 22.319 11.188 -14.419 +ATOM 3111 H1 HOH 1023 22.151 11.422 -15.332 +ATOM 3112 H2 HOH 1023 21.458 10.964 -14.066 +ATOM 3113 O HOH 1024 22.319 11.188 -11.317 +ATOM 3114 H1 HOH 1024 21.669 11.184 -12.020 +ATOM 3115 H2 HOH 1024 21.939 11.750 -10.642 +ATOM 3116 O HOH 1025 22.319 11.188 -8.215 +ATOM 3117 H1 HOH 1025 22.570 10.790 -9.048 +ATOM 3118 H2 HOH 1025 21.653 11.834 -8.449 +ATOM 3119 O HOH 1026 22.319 11.188 -5.113 +ATOM 3120 H1 HOH 1026 22.261 10.816 -5.993 +ATOM 3121 H2 HOH 1026 22.746 10.508 -4.593 +ATOM 3122 O HOH 1027 22.319 11.188 -2.011 +ATOM 3123 H1 HOH 1027 21.740 11.731 -1.476 +ATOM 3124 H2 HOH 1027 22.206 11.522 -2.901 +ATOM 3125 O HOH 1028 22.319 11.188 1.091 +ATOM 3126 H1 HOH 1028 23.038 11.814 1.175 +ATOM 3127 H2 HOH 1028 22.201 11.084 0.147 +ATOM 3128 O HOH 1029 22.319 11.188 4.193 +ATOM 3129 H1 HOH 1029 23.178 10.768 4.157 +ATOM 3130 H2 HOH 1029 22.396 11.830 4.899 +ATOM 3131 O HOH 1030 22.319 11.188 7.295 +ATOM 3132 H1 HOH 1030 21.607 11.180 7.934 +ATOM 3133 H2 HOH 1030 22.916 11.866 7.611 +ATOM 3134 O HOH 1031 22.319 11.188 10.397 +ATOM 3135 H1 HOH 1031 22.508 10.368 10.853 +ATOM 3136 H2 HOH 1031 23.070 11.319 9.818 +ATOM 3137 O HOH 1032 22.319 14.290 -14.419 +ATOM 3138 H1 HOH 1032 22.897 14.116 -15.162 +ATOM 3139 H2 HOH 1032 22.383 15.236 -14.289 +ATOM 3140 O HOH 1033 22.319 14.290 -11.317 +ATOM 3141 H1 HOH 1033 23.071 14.787 -11.640 +ATOM 3142 H2 HOH 1033 22.462 13.401 -11.642 +ATOM 3143 O HOH 1034 22.319 14.290 -8.215 +ATOM 3144 H1 HOH 1034 21.374 14.361 -8.082 +ATOM 3145 H2 HOH 1034 22.527 14.987 -8.837 +ATOM 3146 O HOH 1035 22.319 14.290 -5.113 +ATOM 3147 H1 HOH 1035 21.618 13.647 -5.215 +ATOM 3148 H2 HOH 1035 22.291 14.806 -5.919 +ATOM 3149 O HOH 1036 22.319 14.290 -2.011 +ATOM 3150 H1 HOH 1036 22.703 15.102 -1.678 +ATOM 3151 H2 HOH 1036 21.521 14.568 -2.460 +ATOM 3152 O HOH 1037 22.319 14.290 1.091 +ATOM 3153 H1 HOH 1037 21.702 15.004 0.929 +ATOM 3154 H2 HOH 1037 23.067 14.486 0.526 +ATOM 3155 O HOH 1038 22.319 14.290 4.193 +ATOM 3156 H1 HOH 1038 21.559 13.815 4.527 +ATOM 3157 H2 HOH 1038 23.032 13.652 4.221 +ATOM 3158 O HOH 1039 22.319 14.290 7.295 +ATOM 3159 H1 HOH 1039 22.047 13.985 8.160 +ATOM 3160 H2 HOH 1039 22.989 14.950 7.474 +ATOM 3161 O HOH 1040 22.319 14.290 10.397 +ATOM 3162 H1 HOH 1040 22.104 14.428 9.475 +ATOM 3163 H2 HOH 1040 23.138 13.795 10.381 +ATOM 3164 O HOH 1041 22.319 17.392 -11.317 +ATOM 3165 H1 HOH 1041 21.697 17.179 -12.012 +ATOM 3166 H2 HOH 1041 21.796 17.850 -10.659 +ATOM 3167 O HOH 1042 22.319 17.392 -8.215 +ATOM 3168 H1 HOH 1042 21.531 16.855 -8.141 +ATOM 3169 H2 HOH 1042 22.245 18.027 -7.502 +ATOM 3170 O HOH 1043 22.319 17.392 -5.113 +ATOM 3171 H1 HOH 1043 21.725 16.706 -4.810 +ATOM 3172 H2 HOH 1043 22.534 17.890 -4.324 +ATOM 3173 O HOH 1044 22.319 17.392 -2.011 +ATOM 3174 H1 HOH 1044 21.788 17.658 -2.761 +ATOM 3175 H2 HOH 1044 21.711 17.401 -1.272 +ATOM 3176 O HOH 1045 22.319 17.392 1.091 +ATOM 3177 H1 HOH 1045 22.936 16.855 1.588 +ATOM 3178 H2 HOH 1045 22.594 17.293 0.180 +ATOM 3179 O HOH 1046 22.319 17.392 4.193 +ATOM 3180 H1 HOH 1046 22.860 18.127 4.482 +ATOM 3181 H2 HOH 1046 21.476 17.531 4.625 +ATOM 3182 O HOH 1047 22.319 17.392 7.295 +ATOM 3183 H1 HOH 1047 21.551 17.866 6.977 +ATOM 3184 H2 HOH 1047 23.026 17.660 6.709 +ATOM 3185 O HOH 1048 22.319 20.494 -2.011 +ATOM 3186 H1 HOH 1048 22.172 21.261 -2.565 +ATOM 3187 H2 HOH 1048 21.975 20.748 -1.155 +ATOM 3188 O HOH 1049 25.421 -7.424 -2.011 +ATOM 3189 H1 HOH 1049 24.706 -7.986 -2.308 +ATOM 3190 H2 HOH 1049 25.750 -7.852 -1.220 +ATOM 3191 O HOH 1050 25.421 -4.322 -8.215 +ATOM 3192 H1 HOH 1050 26.052 -5.026 -8.365 +ATOM 3193 H2 HOH 1050 25.805 -3.802 -7.510 +ATOM 3194 O HOH 1051 25.421 -4.322 -5.113 +ATOM 3195 H1 HOH 1051 25.965 -4.465 -5.888 +ATOM 3196 H2 HOH 1051 24.527 -4.286 -5.451 +ATOM 3197 O HOH 1052 25.421 -4.322 -2.011 +ATOM 3198 H1 HOH 1052 25.842 -5.112 -2.350 +ATOM 3199 H2 HOH 1052 24.702 -4.646 -1.469 +ATOM 3200 O HOH 1053 25.421 -4.322 1.091 +ATOM 3201 H1 HOH 1053 24.875 -3.809 0.496 +ATOM 3202 H2 HOH 1053 26.024 -4.794 0.517 +ATOM 3203 O HOH 1054 25.421 -4.322 4.193 +ATOM 3204 H1 HOH 1054 26.269 -4.698 4.431 +ATOM 3205 H2 HOH 1054 25.337 -3.549 4.750 +ATOM 3206 O HOH 1055 25.421 -1.220 -11.317 +ATOM 3207 H1 HOH 1055 25.981 -1.985 -11.189 +ATOM 3208 H2 HOH 1055 25.572 -0.963 -12.227 +ATOM 3209 O HOH 1056 25.421 -1.220 -8.215 +ATOM 3210 H1 HOH 1056 25.583 -1.988 -7.668 +ATOM 3211 H2 HOH 1056 26.003 -1.334 -8.967 +ATOM 3212 O HOH 1057 25.421 -1.220 -5.113 +ATOM 3213 H1 HOH 1057 24.876 -1.713 -4.500 +ATOM 3214 H2 HOH 1057 24.803 -0.864 -5.751 +ATOM 3215 O HOH 1058 25.421 -1.220 -2.011 +ATOM 3216 H1 HOH 1058 24.813 -1.772 -1.520 +ATOM 3217 H2 HOH 1058 24.937 -0.971 -2.798 +ATOM 3218 O HOH 1059 25.421 -1.220 1.091 +ATOM 3219 H1 HOH 1059 26.086 -1.244 1.779 +ATOM 3220 H2 HOH 1059 24.981 -2.067 1.154 +ATOM 3221 O HOH 1060 25.421 -1.220 4.193 +ATOM 3222 H1 HOH 1060 26.116 -0.756 4.660 +ATOM 3223 H2 HOH 1060 24.732 -0.566 4.076 +ATOM 3224 O HOH 1061 25.421 -1.220 7.295 +ATOM 3225 H1 HOH 1061 25.994 -1.463 8.023 +ATOM 3226 H2 HOH 1061 25.460 -1.968 6.699 +ATOM 3227 O HOH 1062 25.421 1.882 -11.317 +ATOM 3228 H1 HOH 1062 25.490 1.560 -12.216 +ATOM 3229 H2 HOH 1062 24.875 2.665 -11.384 +ATOM 3230 O HOH 1063 25.421 1.882 -8.215 +ATOM 3231 H1 HOH 1063 25.434 2.834 -8.314 +ATOM 3232 H2 HOH 1063 24.780 1.582 -8.859 +ATOM 3233 O HOH 1064 25.421 1.882 -5.113 +ATOM 3234 H1 HOH 1064 25.777 2.404 -4.394 +ATOM 3235 H2 HOH 1064 25.086 1.091 -4.692 +ATOM 3236 O HOH 1065 25.421 1.882 -2.011 +ATOM 3237 H1 HOH 1065 25.883 2.190 -2.791 +ATOM 3238 H2 HOH 1065 24.884 1.153 -2.322 +ATOM 3239 O HOH 1066 25.421 1.882 1.091 +ATOM 3240 H1 HOH 1066 25.310 1.245 0.385 +ATOM 3241 H2 HOH 1066 24.659 1.751 1.655 +ATOM 3242 O HOH 1067 25.421 1.882 4.193 +ATOM 3243 H1 HOH 1067 25.480 1.170 4.830 +ATOM 3244 H2 HOH 1067 24.502 2.146 4.213 +ATOM 3245 O HOH 1068 25.421 1.882 7.295 +ATOM 3246 H1 HOH 1068 25.606 2.758 6.956 +ATOM 3247 H2 HOH 1068 24.484 1.892 7.490 +ATOM 3248 O HOH 1069 25.421 4.984 -14.419 +ATOM 3249 H1 HOH 1069 25.859 4.412 -13.789 +ATOM 3250 H2 HOH 1069 24.604 4.532 -14.626 +ATOM 3251 O HOH 1070 25.421 4.984 -11.317 +ATOM 3252 H1 HOH 1070 25.013 4.175 -11.010 +ATOM 3253 H2 HOH 1070 25.991 5.254 -10.598 +ATOM 3254 O HOH 1071 25.421 4.984 -8.215 +ATOM 3255 H1 HOH 1071 26.176 4.672 -7.717 +ATOM 3256 H2 HOH 1071 25.182 4.246 -8.776 +ATOM 3257 O HOH 1072 25.421 4.984 -5.113 +ATOM 3258 H1 HOH 1072 25.914 4.441 -5.728 +ATOM 3259 H2 HOH 1072 25.551 4.563 -4.264 +ATOM 3260 O HOH 1073 25.421 4.984 -2.011 +ATOM 3261 H1 HOH 1073 26.193 4.471 -2.252 +ATOM 3262 H2 HOH 1073 25.071 5.296 -2.845 +ATOM 3263 O HOH 1074 25.421 4.984 1.091 +ATOM 3264 H1 HOH 1074 25.752 4.109 0.888 +ATOM 3265 H2 HOH 1074 26.103 5.377 1.636 +ATOM 3266 O HOH 1075 25.421 4.984 4.193 +ATOM 3267 H1 HOH 1075 26.130 4.423 3.878 +ATOM 3268 H2 HOH 1075 25.866 5.751 4.555 +ATOM 3269 O HOH 1076 25.421 4.984 7.295 +ATOM 3270 H1 HOH 1076 25.995 4.976 6.530 +ATOM 3271 H2 HOH 1076 25.990 5.247 8.019 +ATOM 3272 O HOH 1077 25.421 4.984 10.397 +ATOM 3273 H1 HOH 1077 26.055 5.536 9.939 +ATOM 3274 H2 HOH 1077 24.709 4.865 9.769 +ATOM 3275 O HOH 1078 25.421 8.086 -11.317 +ATOM 3276 H1 HOH 1078 25.115 8.760 -11.924 +ATOM 3277 H2 HOH 1078 25.693 8.570 -10.538 +ATOM 3278 O HOH 1079 25.421 8.086 -8.215 +ATOM 3279 H1 HOH 1079 24.775 7.727 -8.822 +ATOM 3280 H2 HOH 1079 26.068 7.388 -8.113 +ATOM 3281 O HOH 1080 25.421 8.086 -5.113 +ATOM 3282 H1 HOH 1080 24.502 8.194 -4.870 +ATOM 3283 H2 HOH 1080 25.742 8.979 -5.240 +ATOM 3284 O HOH 1081 25.421 8.086 -2.011 +ATOM 3285 H1 HOH 1081 26.133 7.451 -1.940 +ATOM 3286 H2 HOH 1081 25.552 8.499 -2.865 +ATOM 3287 O HOH 1082 25.421 8.086 1.091 +ATOM 3288 H1 HOH 1082 26.238 7.756 1.465 +ATOM 3289 H2 HOH 1082 25.694 8.789 0.502 +ATOM 3290 O HOH 1083 25.421 8.086 4.193 +ATOM 3291 H1 HOH 1083 24.646 7.589 3.933 +ATOM 3292 H2 HOH 1083 25.147 9.001 4.144 +ATOM 3293 O HOH 1084 25.421 8.086 7.295 +ATOM 3294 H1 HOH 1084 26.084 7.411 7.439 +ATOM 3295 H2 HOH 1084 24.685 7.820 7.846 +ATOM 3296 O HOH 1085 25.421 11.188 -11.317 +ATOM 3297 H1 HOH 1085 25.880 10.632 -11.946 +ATOM 3298 H2 HOH 1085 25.637 10.813 -10.463 +ATOM 3299 O HOH 1086 25.421 11.188 -8.215 +ATOM 3300 H1 HOH 1086 26.178 10.695 -8.531 +ATOM 3301 H2 HOH 1086 24.984 10.594 -7.606 +ATOM 3302 O HOH 1087 25.421 11.188 -5.113 +ATOM 3303 H1 HOH 1087 26.226 11.703 -5.058 +ATOM 3304 H2 HOH 1087 25.180 11.219 -6.039 +ATOM 3305 O HOH 1088 25.421 11.188 -2.011 +ATOM 3306 H1 HOH 1088 25.157 10.396 -2.478 +ATOM 3307 H2 HOH 1088 26.297 10.991 -1.680 +ATOM 3308 O HOH 1089 25.421 11.188 1.091 +ATOM 3309 H1 HOH 1089 26.050 11.567 1.705 +ATOM 3310 H2 HOH 1089 25.906 10.489 0.653 +ATOM 3311 O HOH 1090 25.421 11.188 4.193 +ATOM 3312 H1 HOH 1090 24.713 10.710 4.623 +ATOM 3313 H2 HOH 1090 25.620 11.910 4.789 +ATOM 3314 O HOH 1091 25.421 11.188 7.295 +ATOM 3315 H1 HOH 1091 25.778 10.300 7.272 +ATOM 3316 H2 HOH 1091 24.863 11.243 6.520 +ATOM 3317 O HOH 1092 25.421 14.290 -8.215 +ATOM 3318 H1 HOH 1092 25.796 14.837 -7.525 +ATOM 3319 H2 HOH 1092 24.662 13.875 -7.806 +ATOM 3320 O HOH 1093 25.421 14.290 -5.113 +ATOM 3321 H1 HOH 1093 24.674 14.454 -4.537 +ATOM 3322 H2 HOH 1093 25.430 13.340 -5.231 +ATOM 3323 O HOH 1094 25.421 14.290 -2.011 +ATOM 3324 H1 HOH 1094 26.273 14.723 -2.071 +ATOM 3325 H2 HOH 1094 25.194 14.079 -2.916 +ATOM 3326 O HOH 1095 25.421 14.290 1.091 +ATOM 3327 H1 HOH 1095 25.221 13.664 1.786 +ATOM 3328 H2 HOH 1095 24.710 14.183 0.460 +ATOM 3329 O HOH 1096 25.421 14.290 4.193 +ATOM 3330 H1 HOH 1096 25.188 14.581 5.075 +ATOM 3331 H2 HOH 1096 26.162 13.699 4.324 +ATOM 3332 O HOH 1097 25.421 17.392 -2.011 +ATOM 3333 H1 HOH 1097 25.964 17.957 -2.561 +ATOM 3334 H2 HOH 1097 26.046 16.828 -1.557 +ATOM 3335 O HOH 1098 28.523 -1.220 -5.113 +ATOM 3336 H1 HOH 1098 29.208 -1.241 -4.445 +ATOM 3337 H2 HOH 1098 28.173 -2.111 -5.125 +ATOM 3338 O HOH 1099 28.523 -1.220 -2.011 +ATOM 3339 H1 HOH 1099 28.430 -0.467 -1.427 +ATOM 3340 H2 HOH 1099 28.763 -1.944 -1.433 +ATOM 3341 O HOH 1100 28.523 -1.220 1.091 +ATOM 3342 H1 HOH 1100 28.373 -0.386 0.647 +ATOM 3343 H2 HOH 1100 28.501 -1.873 0.391 +ATOM 3344 O HOH 1101 28.523 1.882 -8.215 +ATOM 3345 H1 HOH 1101 27.893 1.224 -7.922 +ATOM 3346 H2 HOH 1101 28.670 1.678 -9.139 +ATOM 3347 O HOH 1102 28.523 1.882 -5.113 +ATOM 3348 H1 HOH 1102 29.265 2.159 -5.650 +ATOM 3349 H2 HOH 1102 28.201 2.691 -4.717 +ATOM 3350 O HOH 1103 28.523 1.882 -2.011 +ATOM 3351 H1 HOH 1103 27.899 1.161 -1.932 +ATOM 3352 H2 HOH 1103 28.261 2.340 -2.809 +ATOM 3353 O HOH 1104 28.523 1.882 1.091 +ATOM 3354 H1 HOH 1104 28.631 1.188 0.441 +ATOM 3355 H2 HOH 1104 29.400 2.251 1.195 +ATOM 3356 O HOH 1105 28.523 1.882 4.193 +ATOM 3357 H1 HOH 1105 28.142 2.455 3.528 +ATOM 3358 H2 HOH 1105 27.920 1.141 4.247 +ATOM 3359 O HOH 1106 28.523 4.984 -8.215 +ATOM 3360 H1 HOH 1106 28.189 4.243 -7.710 +ATOM 3361 H2 HOH 1106 29.434 4.756 -8.402 +ATOM 3362 O HOH 1107 28.523 4.984 -5.113 +ATOM 3363 H1 HOH 1107 27.954 4.509 -5.718 +ATOM 3364 H2 HOH 1107 29.395 4.921 -5.504 +ATOM 3365 O HOH 1108 28.523 4.984 -2.011 +ATOM 3366 H1 HOH 1108 28.756 5.229 -1.116 +ATOM 3367 H2 HOH 1108 29.120 5.491 -2.561 +ATOM 3368 O HOH 1109 28.523 4.984 1.091 +ATOM 3369 H1 HOH 1109 28.099 4.521 1.813 +ATOM 3370 H2 HOH 1109 28.340 4.447 0.320 +ATOM 3371 O HOH 1110 28.523 4.984 4.193 +ATOM 3372 H1 HOH 1110 28.737 5.356 5.049 +ATOM 3373 H2 HOH 1110 27.567 4.974 4.168 +ATOM 3374 O HOH 1111 28.523 8.086 -8.215 +ATOM 3375 H1 HOH 1111 28.711 7.495 -7.486 +ATOM 3376 H2 HOH 1111 27.840 7.641 -8.715 +ATOM 3377 O HOH 1112 28.523 8.086 -5.113 +ATOM 3378 H1 HOH 1112 28.841 8.732 -5.744 +ATOM 3379 H2 HOH 1112 28.020 7.465 -5.639 +ATOM 3380 O HOH 1113 28.523 8.086 -2.011 +ATOM 3381 H1 HOH 1113 27.937 8.837 -1.925 +ATOM 3382 H2 HOH 1113 29.149 8.347 -2.687 +ATOM 3383 O HOH 1114 28.523 8.086 1.091 +ATOM 3384 H1 HOH 1114 27.878 8.182 0.391 +ATOM 3385 H2 HOH 1114 28.748 8.984 1.335 +ATOM 3386 O HOH 1115 28.523 8.086 4.193 +ATOM 3387 H1 HOH 1115 29.191 8.396 4.805 +ATOM 3388 H2 HOH 1115 28.990 7.975 3.365 +ATOM 3389 O HOH 1116 28.523 11.188 -5.113 +ATOM 3390 H1 HOH 1116 27.826 11.833 -4.992 +ATOM 3391 H2 HOH 1116 29.317 11.711 -5.228 +ATOM 3392 O HOH 1117 28.523 11.188 -2.011 +ATOM 3393 H1 HOH 1117 29.317 11.192 -1.476 +ATOM 3394 H2 HOH 1117 28.835 11.028 -2.902 +ATOM 3395 O HOH 1118 28.523 11.188 1.091 +ATOM 3396 H1 HOH 1118 28.107 12.033 0.921 +ATOM 3397 H2 HOH 1118 29.115 11.059 0.350 diff --git a/tests/test1/nc32/lig_w.top b/tests/test1/nc32/lig_w.top new file mode 100644 index 0000000..8d4e734 --- /dev/null +++ b/tests/test1/nc32/lig_w.top @@ -0,0 +1,6399 @@ +Q topology file +TITLE lig_w +DATE 20190124 +VERSION 6.01 +LIB_FILES lig.lib;qoplsaa.lib +FORCEFIELD Q-OPLSAA +FF_TYPE 2 +PRM_FILE qoplsaa.prm +END of header + 3397 46 = Total no. of atoms, no. of solute atoms. 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8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 + 3400 49 = No. of bonds, no. of solute bonds. i - j - icode: (5 per line) + 1 2 1 1 22 1 1 25 2 2 3 3 2 24 4 + 3 4 5 3 8 5 4 5 5 4 22 3 5 6 5 + 5 32 6 6 7 5 6 33 6 7 8 5 7 9 3 + 8 34 6 9 10 4 9 11 1 11 12 7 11 35 8 + 12 13 5 12 17 5 13 14 5 13 36 6 14 15 5 + 14 20 3 15 16 5 15 37 6 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3314 3316 13 3315 3316 14 3317 3318 13 + 3317 3319 13 3318 3319 14 3320 3321 13 3320 3322 13 3321 3322 14 + 3323 3324 13 3323 3325 13 3324 3325 14 3326 3327 13 3326 3328 13 + 3327 3328 14 3329 3330 13 3329 3331 13 3330 3331 14 3332 3333 13 + 3332 3334 13 3333 3334 14 3335 3336 13 3335 3337 13 3336 3337 14 + 3338 3339 13 3338 3340 13 3339 3340 14 3341 3342 13 3341 3343 13 + 3342 3343 14 3344 3345 13 3344 3346 13 3345 3346 14 3347 3348 13 + 3347 3349 13 3348 3349 14 3350 3351 13 3350 3352 13 3351 3352 14 + 3353 3354 13 3353 3355 13 3354 3355 14 3356 3357 13 3356 3358 13 + 3357 3358 14 3359 3360 13 3359 3361 13 3360 3361 14 3362 3363 13 + 3362 3364 13 3363 3364 14 3365 3366 13 3365 3367 13 3366 3367 14 + 3368 3369 13 3368 3370 13 3369 3370 14 3371 3372 13 3371 3373 13 + 3372 3373 14 3374 3375 13 3374 3376 13 3375 3376 14 3377 3378 13 + 3377 3379 13 3378 3379 14 3380 3381 13 3380 3382 13 3381 3382 14 + 3383 3384 13 3383 3385 13 3384 3385 14 3386 3387 13 3386 3388 13 + 3387 3388 14 3389 3390 13 3389 3391 13 3390 3391 14 3392 3393 13 + 3392 3394 13 3393 3394 14 3395 3396 13 3395 3397 13 3396 3397 14 + 14 = No. of bond codes. Parameters: + 1 980.000 1.3350 + 2 674.000 1.4490 + 3 800.000 1.4900 + 4 1140.000 1.2290 + 5 938.000 1.4000 + 6 734.000 1.0800 + 7 720.000 1.4040 + 8 868.000 1.0100 + 9 1312.000 1.2500 + 10 634.000 1.5100 + 11 680.000 1.0900 + 12 966.000 1.3390 + 13 1106.000 0.9570 + 14 0.000 1.5183 + 1196 79 = No. of angles, no. of solute angles. i - j - k - icode: (3 per line) + 2 1 22 1 2 1 25 2 1 2 3 3 + 1 2 24 4 22 1 25 2 1 22 4 3 + 1 22 23 4 1 25 26 5 1 25 39 6 + 1 25 40 6 3 2 24 7 2 3 4 8 + 2 3 8 8 4 3 8 9 3 4 5 9 + 3 4 22 8 3 8 7 9 3 8 34 10 + 5 4 22 8 4 5 6 9 4 5 32 10 + 4 22 23 7 6 5 32 10 5 6 7 9 + 5 6 33 10 7 6 33 10 6 7 8 9 + 6 7 9 8 8 7 9 8 7 8 34 10 + 7 9 10 7 7 9 11 3 10 9 11 4 + 9 11 12 11 9 11 35 12 12 11 35 13 + 11 12 13 14 11 12 17 14 13 12 17 9 + 12 13 14 9 12 13 36 10 12 17 16 9 + 12 17 38 10 14 13 36 10 13 14 15 9 + 13 14 20 8 15 14 20 8 14 15 16 9 + 14 15 37 10 14 20 21 7 14 20 46 7 + 16 15 37 10 15 16 17 9 15 16 18 8 + 17 16 18 8 16 17 38 10 16 18 19 7 + 16 18 45 7 19 18 45 15 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2577 2576 2578 21 2580 2579 2581 21 + 2583 2582 2584 21 2586 2585 2587 21 2589 2588 2590 21 + 2592 2591 2593 21 2595 2594 2596 21 2598 2597 2599 21 + 2601 2600 2602 21 2604 2603 2605 21 2607 2606 2608 21 + 2610 2609 2611 21 2613 2612 2614 21 2616 2615 2617 21 + 2619 2618 2620 21 2622 2621 2623 21 2625 2624 2626 21 + 2628 2627 2629 21 2631 2630 2632 21 2634 2633 2635 21 + 2637 2636 2638 21 2640 2639 2641 21 2643 2642 2644 21 + 2646 2645 2647 21 2649 2648 2650 21 2652 2651 2653 21 + 2655 2654 2656 21 2658 2657 2659 21 2661 2660 2662 21 + 2664 2663 2665 21 2667 2666 2668 21 2670 2669 2671 21 + 2673 2672 2674 21 2676 2675 2677 21 2679 2678 2680 21 + 2682 2681 2683 21 2685 2684 2686 21 2688 2687 2689 21 + 2691 2690 2692 21 2694 2693 2695 21 2697 2696 2698 21 + 2700 2699 2701 21 2703 2702 2704 21 2706 2705 2707 21 + 2709 2708 2710 21 2712 2711 2713 21 2715 2714 2716 21 + 2718 2717 2719 21 2721 2720 2722 21 2724 2723 2725 21 + 2727 2726 2728 21 2730 2729 2731 21 2733 2732 2734 21 + 2736 2735 2737 21 2739 2738 2740 21 2742 2741 2743 21 + 2745 2744 2746 21 2748 2747 2749 21 2751 2750 2752 21 + 2754 2753 2755 21 2757 2756 2758 21 2760 2759 2761 21 + 2763 2762 2764 21 2766 2765 2767 21 2769 2768 2770 21 + 2772 2771 2773 21 2775 2774 2776 21 2778 2777 2779 21 + 2781 2780 2782 21 2784 2783 2785 21 2787 2786 2788 21 + 2790 2789 2791 21 2793 2792 2794 21 2796 2795 2797 21 + 2799 2798 2800 21 2802 2801 2803 21 2805 2804 2806 21 + 2808 2807 2809 21 2811 2810 2812 21 2814 2813 2815 21 + 2817 2816 2818 21 2820 2819 2821 21 2823 2822 2824 21 + 2826 2825 2827 21 2829 2828 2830 21 2832 2831 2833 21 + 2835 2834 2836 21 2838 2837 2839 21 2841 2840 2842 21 + 2844 2843 2845 21 2847 2846 2848 21 2850 2849 2851 21 + 2853 2852 2854 21 2856 2855 2857 21 2859 2858 2860 21 + 2862 2861 2863 21 2865 2864 2866 21 2868 2867 2869 21 + 2871 2870 2872 21 2874 2873 2875 21 2877 2876 2878 21 + 2880 2879 2881 21 2883 2882 2884 21 2886 2885 2887 21 + 2889 2888 2890 21 2892 2891 2893 21 2895 2894 2896 21 + 2898 2897 2899 21 2901 2900 2902 21 2904 2903 2905 21 + 2907 2906 2908 21 2910 2909 2911 21 2913 2912 2914 21 + 2916 2915 2917 21 2919 2918 2920 21 2922 2921 2923 21 + 2925 2924 2926 21 2928 2927 2929 21 2931 2930 2932 21 + 2934 2933 2935 21 2937 2936 2938 21 2940 2939 2941 21 + 2943 2942 2944 21 2946 2945 2947 21 2949 2948 2950 21 + 2952 2951 2953 21 2955 2954 2956 21 2958 2957 2959 21 + 2961 2960 2962 21 2964 2963 2965 21 2967 2966 2968 21 + 2970 2969 2971 21 2973 2972 2974 21 2976 2975 2977 21 + 2979 2978 2980 21 2982 2981 2983 21 2985 2984 2986 21 + 2988 2987 2989 21 2991 2990 2992 21 2994 2993 2995 21 + 2997 2996 2998 21 3000 2999 3001 21 3003 3002 3004 21 + 3006 3005 3007 21 3009 3008 3010 21 3012 3011 3013 21 + 3015 3014 3016 21 3018 3017 3019 21 3021 3020 3022 21 + 3024 3023 3025 21 3027 3026 3028 21 3030 3029 3031 21 + 3033 3032 3034 21 3036 3035 3037 21 3039 3038 3040 21 + 3042 3041 3043 21 3045 3044 3046 21 3048 3047 3049 21 + 3051 3050 3052 21 3054 3053 3055 21 3057 3056 3058 21 + 3060 3059 3061 21 3063 3062 3064 21 3066 3065 3067 21 + 3069 3068 3070 21 3072 3071 3073 21 3075 3074 3076 21 + 3078 3077 3079 21 3081 3080 3082 21 3084 3083 3085 21 + 3087 3086 3088 21 3090 3089 3091 21 3093 3092 3094 21 + 3096 3095 3097 21 3099 3098 3100 21 3102 3101 3103 21 + 3105 3104 3106 21 3108 3107 3109 21 3111 3110 3112 21 + 3114 3113 3115 21 3117 3116 3118 21 3120 3119 3121 21 + 3123 3122 3124 21 3126 3125 3127 21 3129 3128 3130 21 + 3132 3131 3133 21 3135 3134 3136 21 3138 3137 3139 21 + 3141 3140 3142 21 3144 3143 3145 21 3147 3146 3148 21 + 3150 3149 3151 21 3153 3152 3154 21 3156 3155 3157 21 + 3159 3158 3160 21 3162 3161 3163 21 3165 3164 3166 21 + 3168 3167 3169 21 3171 3170 3172 21 3174 3173 3175 21 + 3177 3176 3178 21 3180 3179 3181 21 3183 3182 3184 21 + 3186 3185 3187 21 3189 3188 3190 21 3192 3191 3193 21 + 3195 3194 3196 21 3198 3197 3199 21 3201 3200 3202 21 + 3204 3203 3205 21 3207 3206 3208 21 3210 3209 3211 21 + 3213 3212 3214 21 3216 3215 3217 21 3219 3218 3220 21 + 3222 3221 3223 21 3225 3224 3226 21 3228 3227 3229 21 + 3231 3230 3232 21 3234 3233 3235 21 3237 3236 3238 21 + 3240 3239 3241 21 3243 3242 3244 21 3246 3245 3247 21 + 3249 3248 3250 21 3252 3251 3253 21 3255 3254 3256 21 + 3258 3257 3259 21 3261 3260 3262 21 3264 3263 3265 21 + 3267 3266 3268 21 3270 3269 3271 21 3273 3272 3274 21 + 3276 3275 3277 21 3279 3278 3280 21 3282 3281 3283 21 + 3285 3284 3286 21 3288 3287 3289 21 3291 3290 3292 21 + 3294 3293 3295 21 3297 3296 3298 21 3300 3299 3301 21 + 3303 3302 3304 21 3306 3305 3307 21 3309 3308 3310 21 + 3312 3311 3313 21 3315 3314 3316 21 3318 3317 3319 21 + 3321 3320 3322 21 3324 3323 3325 21 3327 3326 3328 21 + 3330 3329 3331 21 3333 3332 3334 21 3336 3335 3337 21 + 3339 3338 3340 21 3342 3341 3343 21 3345 3344 3346 21 + 3348 3347 3349 21 3351 3350 3352 21 3354 3353 3355 21 + 3357 3356 3358 21 3360 3359 3361 21 3363 3362 3364 21 + 3366 3365 3367 21 3369 3368 3370 21 3372 3371 3373 21 + 3375 3374 3376 21 3378 3377 3379 21 3381 3380 3382 21 + 3384 3383 3385 21 3387 3386 3388 21 3390 3389 3391 21 + 3393 3392 3394 21 3396 3395 3397 21 + 21 = No. of angle codes. Parameters: + 1 140.000 121.374 0.000 0.00000 + 2 100.000 121.900 0.000 0.00000 + 3 150.000 113.921 0.000 0.00000 + 4 160.000 122.900 0.000 0.00000 + 5 150.000 111.964 0.000 0.00000 + 6 70.000 109.500 0.000 0.00000 + 7 160.000 120.400 0.000 0.00000 + 8 170.000 120.000 0.000 0.00000 + 9 126.000 120.000 0.000 0.00000 + 10 70.000 120.000 0.000 0.00000 + 11 130.000 121.965 0.000 0.00000 + 12 70.000 119.800 0.000 0.00000 + 13 90.000 118.236 0.000 0.00000 + 14 140.000 119.019 0.000 0.00000 + 15 160.000 126.000 0.000 0.00000 + 16 140.000 120.000 0.000 0.00000 + 17 66.000 107.800 0.000 0.00000 + 18 140.000 124.000 0.000 0.00000 + 19 70.000 116.000 0.000 0.00000 + 20 140.000 117.000 0.000 0.00000 + 21 200.000 104.520 0.000 0.00000 + 348 348 = No. of torsions, solute torsions. i - j - k - l - icode: (2 per line) + 22 1 2 3 1 22 1 2 3 2 + 22 1 2 3 3 22 1 2 24 1 + 22 1 2 24 4 22 1 2 24 3 + 25 1 2 3 5 25 1 2 3 6 + 25 1 2 3 3 25 1 2 24 1 + 25 1 2 24 7 25 1 2 24 3 + 2 1 22 4 1 2 1 22 4 2 + 2 1 22 4 3 2 1 22 23 1 + 2 1 22 23 4 2 1 22 23 3 + 25 1 22 4 5 25 1 22 4 6 + 25 1 22 4 3 25 1 22 23 1 + 25 1 22 23 7 25 1 22 23 3 + 2 1 25 26 8 2 1 25 26 9 + 2 1 25 26 10 2 1 25 39 1 + 2 1 25 39 11 2 1 25 39 3 + 2 1 25 40 1 2 1 25 40 11 + 2 1 25 40 3 22 1 25 26 8 + 22 1 25 26 9 22 1 25 26 10 + 22 1 25 39 1 22 1 25 39 11 + 22 1 25 39 3 22 1 25 40 1 + 22 1 25 40 11 22 1 25 40 3 + 1 2 3 4 12 1 2 3 4 13 + 1 2 3 4 14 1 2 3 8 12 + 1 2 3 8 13 1 2 3 8 14 + 24 2 3 4 1 24 2 3 4 15 + 24 2 3 4 3 24 2 3 8 1 + 24 2 3 8 15 24 2 3 8 3 + 2 3 4 5 1 2 3 4 5 16 + 2 3 4 5 3 2 3 4 22 1 + 2 3 4 22 16 2 3 4 22 3 + 8 3 4 5 1 8 3 4 5 16 + 8 3 4 5 3 8 3 4 22 1 + 8 3 4 22 16 8 3 4 22 3 + 2 3 8 7 1 2 3 8 7 16 + 2 3 8 7 3 2 3 8 34 1 + 2 3 8 34 16 2 3 8 34 3 + 4 3 8 7 1 4 3 8 7 16 + 4 3 8 7 3 4 3 8 34 1 + 4 3 8 34 16 4 3 8 34 3 + 3 4 5 6 1 3 4 5 6 16 + 3 4 5 6 3 3 4 5 32 1 + 3 4 5 32 16 3 4 5 32 3 + 22 4 5 6 1 22 4 5 6 16 + 22 4 5 6 3 22 4 5 32 1 + 22 4 5 32 16 22 4 5 32 3 + 3 4 22 1 12 3 4 22 1 13 + 3 4 22 1 14 3 4 22 23 1 + 3 4 22 23 15 3 4 22 23 3 + 5 4 22 1 12 5 4 22 1 13 + 5 4 22 1 14 5 4 22 23 1 + 5 4 22 23 15 5 4 22 23 3 + 4 5 6 7 1 4 5 6 7 16 + 4 5 6 7 3 4 5 6 33 1 + 4 5 6 33 16 4 5 6 33 3 + 32 5 6 7 1 32 5 6 7 16 + 32 5 6 7 3 32 5 6 33 1 + 32 5 6 33 16 32 5 6 33 3 + 5 6 7 8 1 5 6 7 8 16 + 5 6 7 8 3 5 6 7 9 1 + 5 6 7 9 16 5 6 7 9 3 + 33 6 7 8 1 33 6 7 8 16 + 33 6 7 8 3 33 6 7 9 1 + 33 6 7 9 16 33 6 7 9 3 + 6 7 8 3 1 6 7 8 3 16 + 6 7 8 3 3 6 7 8 34 1 + 6 7 8 34 16 6 7 8 34 3 + 9 7 8 3 1 9 7 8 3 16 + 9 7 8 3 3 9 7 8 34 1 + 9 7 8 34 16 9 7 8 34 3 + 6 7 9 10 1 6 7 9 10 15 + 6 7 9 10 3 6 7 9 11 12 + 6 7 9 11 13 6 7 9 11 14 + 8 7 9 10 1 8 7 9 10 15 + 8 7 9 10 3 8 7 9 11 12 + 8 7 9 11 13 8 7 9 11 14 + 7 9 11 12 17 7 9 11 12 18 + 7 9 11 12 3 7 9 11 35 1 + 7 9 11 35 19 7 9 11 35 3 + 10 9 11 12 1 10 9 11 12 20 + 10 9 11 12 3 10 9 11 35 1 + 10 9 11 35 2 10 9 11 35 3 + 9 11 12 13 21 9 11 12 13 22 + 9 11 12 13 3 9 11 12 17 21 + 9 11 12 17 22 9 11 12 17 3 + 35 11 12 13 1 35 11 12 13 23 + 35 11 12 13 3 35 11 12 17 1 + 35 11 12 17 23 35 11 12 17 3 + 11 12 13 14 1 11 12 13 14 16 + 11 12 13 14 3 11 12 13 36 1 + 11 12 13 36 16 11 12 13 36 3 + 17 12 13 14 1 17 12 13 14 16 + 17 12 13 14 3 17 12 13 36 1 + 17 12 13 36 16 17 12 13 36 3 + 11 12 17 16 1 11 12 17 16 16 + 11 12 17 16 3 11 12 17 38 1 + 11 12 17 38 16 11 12 17 38 3 + 13 12 17 16 1 13 12 17 16 16 + 13 12 17 16 3 13 12 17 38 1 + 13 12 17 38 16 13 12 17 38 3 + 12 13 14 15 1 12 13 14 15 16 + 12 13 14 15 3 12 13 14 20 1 + 12 13 14 20 16 12 13 14 20 3 + 36 13 14 15 1 36 13 14 15 16 + 36 13 14 15 3 36 13 14 20 1 + 36 13 14 20 16 36 13 14 20 3 + 13 14 15 16 1 13 14 15 16 16 + 13 14 15 16 3 13 14 15 37 1 + 13 14 15 37 16 13 14 15 37 3 + 20 14 15 16 1 20 14 15 16 16 + 20 14 15 16 3 20 14 15 37 1 + 20 14 15 37 16 20 14 15 37 3 + 13 14 20 21 1 13 14 20 21 15 + 13 14 20 21 3 13 14 20 46 1 + 13 14 20 46 15 13 14 20 46 3 + 15 14 20 21 1 15 14 20 21 15 + 15 14 20 21 3 15 14 20 46 1 + 15 14 20 46 15 15 14 20 46 3 + 14 15 16 17 1 14 15 16 17 16 + 14 15 16 17 3 14 15 16 18 1 + 14 15 16 18 16 14 15 16 18 3 + 37 15 16 17 1 37 15 16 17 16 + 37 15 16 17 3 37 15 16 18 1 + 37 15 16 18 16 37 15 16 18 3 + 15 16 17 12 1 15 16 17 12 16 + 15 16 17 12 3 15 16 17 38 1 + 15 16 17 38 16 15 16 17 38 3 + 18 16 17 12 1 18 16 17 12 16 + 18 16 17 12 3 18 16 17 38 1 + 18 16 17 38 16 18 16 17 38 3 + 15 16 18 19 1 15 16 18 19 15 + 15 16 18 19 3 15 16 18 45 1 + 15 16 18 45 15 15 16 18 45 3 + 17 16 18 19 1 17 16 18 19 15 + 17 16 18 19 3 17 16 18 45 1 + 17 16 18 45 15 17 16 18 45 3 + 1 25 26 27 24 1 25 26 27 25 + 1 25 26 27 26 1 25 26 31 24 + 1 25 26 31 25 1 25 26 31 26 + 39 25 26 27 1 39 25 26 27 11 + 39 25 26 27 3 39 25 26 31 1 + 39 25 26 31 11 39 25 26 31 3 + 40 25 26 27 1 40 25 26 27 11 + 40 25 26 27 3 40 25 26 31 1 + 40 25 26 31 11 40 25 26 31 3 + 25 26 27 28 1 25 26 27 28 16 + 25 26 27 28 3 25 26 27 41 1 + 25 26 27 41 16 25 26 27 41 3 + 31 26 27 28 1 31 26 27 28 16 + 31 26 27 28 3 31 26 27 41 1 + 31 26 27 41 16 31 26 27 41 3 + 25 26 31 30 1 25 26 31 30 16 + 25 26 31 30 3 25 26 31 44 1 + 25 26 31 44 16 25 26 31 44 3 + 27 26 31 30 1 27 26 31 30 16 + 27 26 31 30 3 27 26 31 44 1 + 27 26 31 44 16 27 26 31 44 3 + 26 27 28 29 1 26 27 28 29 16 + 26 27 28 29 3 41 27 28 29 1 + 41 27 28 29 16 41 27 28 29 3 + 27 28 29 30 1 27 28 29 30 16 + 27 28 29 30 3 27 28 29 42 1 + 27 28 29 42 16 27 28 29 42 3 + 28 29 30 31 1 28 29 30 31 16 + 28 29 30 31 3 28 29 30 43 1 + 28 29 30 43 16 28 29 30 43 3 + 42 29 30 31 1 42 29 30 31 16 + 42 29 30 31 3 42 29 30 43 1 + 42 29 30 43 16 42 29 30 43 3 + 29 30 31 26 1 29 30 31 26 16 + 29 30 31 26 3 29 30 31 44 1 + 29 30 31 44 16 29 30 31 44 3 + 43 30 31 26 1 43 30 31 26 16 + 43 30 31 26 3 43 30 31 44 1 + 43 30 31 44 16 43 30 31 44 3 + 26 = No. of torsion codes. Parameters: + 1 0.000 -1.000 0.000 1 + 2 2.450 -2.000 180.000 1 + 3 0.000 3.000 0.000 1 + 4 2.223 -2.000 180.000 1 + 5 1.498 -1.000 0.000 1 + 6 1.540 -2.000 180.000 1 + 7 3.045 -2.000 180.000 1 + 8 -4.780 -1.000 0.000 1 + 9 1.513 -2.000 180.000 1 + 10 -0.241 3.000 0.000 1 + 11 0.000 -2.000 180.000 1 + 12 0.757 -1.000 0.000 1 + 13 0.346 -2.000 180.000 1 + 14 0.330 3.000 0.000 1 + 15 1.050 -2.000 180.000 1 + 16 3.625 -2.000 180.000 1 + 17 0.760 -1.000 0.000 1 + 18 4.116 -2.000 180.000 1 + 19 2.567 -2.000 180.000 1 + 20 0.040 -2.000 180.000 1 + 21 1.001 -1.000 0.000 1 + 22 0.851 -2.000 180.000 1 + 23 0.978 -2.000 180.000 1 + 24 -0.245 -1.000 0.000 1 + 25 0.483 -2.000 180.000 1 + 26 0.089 3.000 0.000 1 + 24 24 = No. of impropers, solute impr. i - j - k - l - icode: (2 per line) + 25 1 2 22 1 1 2 3 24 2 + 4 3 8 2 3 5 4 22 3 4 + 6 5 32 4 5 7 6 33 5 6 + 8 7 9 6 7 7 8 34 3 8 + 7 9 11 10 9 35 11 9 12 10 + 13 12 17 11 11 14 13 36 12 12 + 15 14 20 13 13 16 15 37 14 14 + 17 16 18 15 15 16 17 38 12 16 + 45 18 16 19 17 46 20 14 21 18 + 1 22 4 23 19 27 26 31 25 20 + 28 27 41 26 21 30 29 42 28 22 + 31 30 43 29 23 30 31 44 26 24 + 24 2 = No. of improper codes, type (1=harmonic,2=periodic). Parameters: + 1 1.000 180.000 + 2 10.500 180.000 + 3 4.000 180.000 + 4 4.000 180.000 + 5 1.100 180.000 + 6 1.100 180.000 + 7 4.000 180.000 + 8 1.100 180.000 + 9 10.500 180.000 + 10 1.000 180.000 + 11 4.000 180.000 + 12 1.100 180.000 + 13 4.000 180.000 + 14 1.100 180.000 + 15 4.000 180.000 + 16 1.100 180.000 + 17 10.500 180.000 + 18 10.500 180.000 + 19 10.500 180.000 + 20 4.000 180.000 + 21 1.100 180.000 + 22 1.100 180.000 + 23 1.100 180.000 + 24 1.100 180.000 + 3397 = No. of atomic charges +-0.3150 0.7455 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 0.6150 -0.5000 +-0.3850 0.0850 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 0.7150 -0.8000 0.7150 +-0.8000 0.7455 -0.5080 -0.5080 0.1130 -0.4550 0.4730 -0.6780 0.4730 -0.4470 + 0.2270 0.1150 0.1150 0.1150 0.3000 0.1150 0.1150 0.1150 0.0600 0.0600 + 0.0120 0.0120 0.1550 0.0650 -0.8000 -0.8000 -0.8340 0.4170 0.4170 -0.8340 + 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 + 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 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3247 + 3 3248 + 3248 3249 3250 + 3 3251 + 3251 3252 3253 + 3 3254 + 3254 3255 3256 + 3 3257 + 3257 3258 3259 + 3 3260 + 3260 3261 3262 + 3 3263 + 3263 3264 3265 + 3 3266 + 3266 3267 3268 + 3 3269 + 3269 3270 3271 + 3 3272 + 3272 3273 3274 + 3 3275 + 3275 3276 3277 + 3 3278 + 3278 3279 3280 + 3 3281 + 3281 3282 3283 + 3 3284 + 3284 3285 3286 + 3 3287 + 3287 3288 3289 + 3 3290 + 3290 3291 3292 + 3 3293 + 3293 3294 3295 + 3 3296 + 3296 3297 3298 + 3 3299 + 3299 3300 3301 + 3 3302 + 3302 3303 3304 + 3 3305 + 3305 3306 3307 + 3 3308 + 3308 3309 3310 + 3 3311 + 3311 3312 3313 + 3 3314 + 3314 3315 3316 + 3 3317 + 3317 3318 3319 + 3 3320 + 3320 3321 3322 + 3 3323 + 3323 3324 3325 + 3 3326 + 3326 3327 3328 + 3 3329 + 3329 3330 3331 + 3 3332 + 3332 3333 3334 + 3 3335 + 3335 3336 3337 + 3 3338 + 3338 3339 3340 + 3 3341 + 3341 3342 3343 + 3 3344 + 3344 3345 3346 + 3 3347 + 3347 3348 3349 + 3 3350 + 3350 3351 3352 + 3 3353 + 3353 3354 3355 + 3 3356 + 3356 3357 3358 + 3 3359 + 3359 3360 3361 + 3 3362 + 3362 3363 3364 + 3 3365 + 3365 3366 3367 + 3 3368 + 3368 3369 3370 + 3 3371 + 3371 3372 3373 + 3 3374 + 3374 3375 3376 + 3 3377 + 3377 3378 3379 + 3 3380 + 3380 3381 3382 + 3 3383 + 3383 3384 3385 + 3 3386 + 3386 3387 3388 + 3 3389 + 3389 3390 3391 + 3 3392 + 3392 3393 3394 + 3 3395 + 3395 3396 3397 + 93 = No. of atom types + 1 = vdW combination rule (1 = Geom. / 2 = Arit.) + 0.50000 332.0000 = Electrostatic 1-4 scaling factor and Coulomb constant +Masses: + 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 + 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 + 12.010 12.010 12.010 12.010 14.010 14.010 14.010 14.010 14.010 16.000 + 16.000 16.000 16.000 16.000 16.000 16.000 16.000 16.000 32.060 32.060 + 14.010 14.010 14.010 40.080 30.970 53.370 24.310 14.010 12.010 12.010 + 12.010 12.010 12.010 12.010 12.010 12.010 16.000 14.010 12.010 12.010 + 12.010 12.010 12.010 12.010 12.010 16.000 12.010 16.000 12.010 16.000 + 16.000 12.010 12.010 12.010 14.010 12.010 12.010 12.010 1.010 1.010 + 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 + 1.010 16.000 16.000 +sqrt (Aii) normal: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 37.00 971.75 + 1802.24 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 1802.24 + 616.44 971.75 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 + 1802.24 616.44 1802.24 616.44 1802.24 616.44 616.44 944.52 + 1059.13 1059.13 971.75 1059.13 1059.13 1059.13 69.58 69.58 + 69.58 0.01 69.58 69.58 69.58 84.57 84.57 69.58 + 69.58 69.58 69.58 616.44 616.44 +sqrt (Bii) normal: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 8.32 28.31 + 34.18 23.67 23.67 23.67 23.67 23.67 23.67 34.18 + 23.77 28.31 23.67 23.67 23.67 23.67 23.67 23.67 + 34.18 23.77 34.18 23.77 34.18 23.77 23.77 22.03 + 23.67 23.67 28.31 23.67 23.67 23.67 4.91 4.91 + 4.91 0.04 4.91 4.91 4.91 5.41 5.41 4.91 + 4.91 4.91 4.91 23.77 23.77 +sqrt (Aii) polar: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 0.00 971.75 + 1802.24 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 1802.24 + 616.44 971.75 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 + 1802.24 616.44 1802.24 616.44 1802.24 616.44 616.44 944.52 + 1059.13 1059.13 971.75 1059.13 1059.13 1059.13 69.58 69.58 + 69.58 0.01 69.58 69.58 69.58 84.57 84.57 69.58 + 69.58 69.58 69.58 616.44 616.44 +sqrt (Bii) polar: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 8.32 28.31 + 34.18 23.67 23.67 23.67 23.67 23.67 23.67 34.18 + 23.77 28.31 23.67 23.67 23.67 23.67 23.67 23.67 + 34.18 23.77 34.18 23.77 34.18 23.77 23.77 22.03 + 23.67 23.67 28.31 23.67 23.67 23.67 4.91 4.91 + 4.91 0.04 4.91 4.91 4.91 5.41 5.41 4.91 + 4.91 4.91 4.91 23.77 23.77 +sqrt (Aii) 1-4: + 0.00 0.00 49.20 59.80 59.80 59.80 0.00 0.00 + 0.00 0.00 1274.38 1274.38 1274.38 748.92 780.35 748.92 + 748.92 748.92 748.92 667.88 667.88 748.92 748.92 748.92 + 687.13 687.13 687.13 687.13 687.13 435.89 435.89 537.86 + 488.17 539.45 435.89 435.89 435.89 425.08 1415.32 1415.32 + 687.13 687.13 753.05 186.75 1730.85 2488.13 26.16 687.13 + 1274.38 748.92 748.92 748.92 748.92 748.92 748.92 1274.38 + 435.89 687.13 748.92 748.92 748.92 748.92 748.92 748.92 + 1274.38 435.89 1274.38 435.89 1274.38 435.89 435.89 667.88 + 748.92 748.92 687.13 748.92 748.92 748.92 49.20 49.20 + 49.20 0.00 49.20 49.20 49.20 59.80 59.80 49.20 + 49.20 49.20 49.20 435.89 435.89 +sqrt (Bii) 1-4: + 0.00 0.00 3.47 3.83 3.83 3.83 0.00 0.00 + 0.00 0.00 24.17 24.17 24.17 16.74 17.44 16.74 + 16.74 16.74 16.74 15.58 15.58 16.74 16.74 16.74 + 20.02 20.02 20.02 20.02 20.02 16.81 16.81 17.71 + 16.87 17.25 16.81 16.81 16.81 15.74 31.64 31.64 + 20.02 20.02 20.96 13.31 33.09 41.95 5.88 20.02 + 24.17 16.74 16.74 16.74 16.74 16.74 16.74 24.17 + 16.81 20.02 16.74 16.74 16.74 16.74 16.74 16.74 + 24.17 16.81 24.17 16.81 24.17 16.81 16.81 15.58 + 16.74 16.74 20.02 16.74 16.74 16.74 3.47 3.47 + 3.47 0.03 3.47 3.47 3.47 3.83 3.83 3.47 + 3.47 3.47 3.47 16.81 16.81 + 0 = No. of type-2 vdW interactions. pairs: + 92 = No. of 1-4 neighbours. nborlist (range=max_nbr_range): +01110010000000000000000000110100000000000000110010001001000000000000110100000100 +00000000000000110000001100000000000001000000000011000000000010000000000000100000 +00000000000000101100000000001010000000010001000100000000000000011010000000000000 +00000000010010100000000000000000001001001010000000000000000000100001000000000000 +01011001100000000000000000000000010100000000000000101000001000000000000000000000 +01000000000000000111000000000000000000000001100000000000000000000000000000000000 +00000000001100000000000000000000000000000000001010000010000001100000000100000000 +00000000000000010000000000000000000000000010100000000001001000000001000000000000 +01000000000010000000011010100000000001000000000001000000000000000000000100100000 +00000000000000000000000000000000000001111000000000000001000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000100000000000000 +00000000001000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000 + 15 = No. of long 1-4 nbrs (>max_nbr_range). pairlist: + 2 39 + 2 40 + 2 34 + 4 34 + 3 32 + 4 33 + 6 34 + 7 35 + 11 38 + 13 46 + 15 46 + 15 45 + 17 45 + 1 27 + 1 31 + 4578 = No. of exclusions. exclusion list (range=max_nbr_range): +11100000000000000000111111100010000000000000101100110110000000000000101000011010 +00000000000011000000110000000000000010000000011100000000000000000000001111000000 +00000000000000010000000000000000000000001110000000000000000000000100000000000000 +00000000001100010000000000000000010110110000000000000000011011010010000000000000 +00100110001100000000000000110011101000000000000000010001110000000000000000011000 +10000000000000000000100001000000000000000000000000000000000000000000000000010000 +00000000000000000000000000000000000000000000110100000000000000000000000000000000 +00000000000000000000000000000000000000001100010000000110000000000110110000000111 +00100000001101000000000100000000000110000000000110000000000011000000000011000000 +00000100000000001110000000000000000000000110000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000001000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000 + 18 = No. of long exclusions (>max_nbr_range). pairlist: + 5 32 + 6 33 + 8 34 + 18 45 + 20 46 + 1 39 + 1 40 + 3 34 + 4 32 + 6 32 + 5 33 + 7 33 + 7 34 + 9 35 + 12 38 + 14 46 + 16 45 + 19 45 + 1118 1 = No. of residues, No of solute residues. start atoms: + 1 47 50 53 56 59 62 65 68 71 74 77 80 + 83 86 89 92 95 98 101 104 107 110 113 116 119 + 122 125 128 131 134 137 140 143 146 149 152 155 158 + 161 164 167 170 173 176 179 182 185 188 191 194 197 + 200 203 206 209 212 215 218 221 224 227 230 233 236 + 239 242 245 248 251 254 257 260 263 266 269 272 275 + 278 281 284 287 290 293 296 299 302 305 308 311 314 + 317 320 323 326 329 332 335 338 341 344 347 350 353 + 356 359 362 365 368 371 374 377 380 383 386 389 392 + 395 398 401 404 407 410 413 416 419 422 425 428 431 + 434 437 440 443 446 449 452 455 458 461 464 467 470 + 473 476 479 482 485 488 491 494 497 500 503 506 509 + 512 515 518 521 524 527 530 533 536 539 542 545 548 + 551 554 557 560 563 566 569 572 575 578 581 584 587 + 590 593 596 599 602 605 608 611 614 617 620 623 626 + 629 632 635 638 641 644 647 650 653 656 659 662 665 + 668 671 674 677 680 683 686 689 692 695 698 701 704 + 707 710 713 716 719 722 725 728 731 734 737 740 743 + 746 749 752 755 758 761 764 767 770 773 776 779 782 + 785 788 791 794 797 800 803 806 809 812 815 818 821 + 824 827 830 833 836 839 842 845 848 851 854 857 860 + 863 866 869 872 875 878 881 884 887 890 893 896 899 + 902 905 908 911 914 917 920 923 926 929 932 935 938 + 941 944 947 950 953 956 959 962 965 968 971 974 977 + 980 983 986 989 992 995 998 1001 1004 1007 1010 1013 1016 + 1019 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 1055 + 1058 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 + 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 1133 + 1136 1139 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 + 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 1211 + 1214 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 + 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 + 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 + 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 1367 + 1370 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 1403 1406 + 1409 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 1445 + 1448 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 + 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 1523 + 1526 1529 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 + 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 1601 + 1604 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 + 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 + 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 + 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 1757 + 1760 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 1793 1796 + 1799 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 1835 + 1838 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 + 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 1913 + 1916 1919 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 + 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 1991 + 1994 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 + 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 + 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 + 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 2147 + 2150 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 2183 2186 + 2189 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 + 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 + 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 2303 + 2306 2309 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 + 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 2381 + 2384 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 + 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 + 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 + 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 2537 + 2540 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 2573 2576 + 2579 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 + 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 + 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 2693 + 2696 2699 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 + 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 2771 + 2774 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 + 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 + 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 + 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 2927 + 2930 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 2963 2966 + 2969 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 + 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 + 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 3083 + 3086 3089 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 + 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 3161 + 3164 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 + 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 + 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 + 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 3317 + 3320 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 3353 3356 + 3359 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 +Sequence: +LIG HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH + 1118 = No. of separate molecules. start atoms: + 1 47 50 53 56 59 62 65 68 71 74 77 80 + 83 86 89 92 95 98 101 104 107 110 113 116 119 + 122 125 128 131 134 137 140 143 146 149 152 155 158 + 161 164 167 170 173 176 179 182 185 188 191 194 197 + 200 203 206 209 212 215 218 221 224 227 230 233 236 + 239 242 245 248 251 254 257 260 263 266 269 272 275 + 278 281 284 287 290 293 296 299 302 305 308 311 314 + 317 320 323 326 329 332 335 338 341 344 347 350 353 + 356 359 362 365 368 371 374 377 380 383 386 389 392 + 395 398 401 404 407 410 413 416 419 422 425 428 431 + 434 437 440 443 446 449 452 455 458 461 464 467 470 + 473 476 479 482 485 488 491 494 497 500 503 506 509 + 512 515 518 521 524 527 530 533 536 539 542 545 548 + 551 554 557 560 563 566 569 572 575 578 581 584 587 + 590 593 596 599 602 605 608 611 614 617 620 623 626 + 629 632 635 638 641 644 647 650 653 656 659 662 665 + 668 671 674 677 680 683 686 689 692 695 698 701 704 + 707 710 713 716 719 722 725 728 731 734 737 740 743 + 746 749 752 755 758 761 764 767 770 773 776 779 782 + 785 788 791 794 797 800 803 806 809 812 815 818 821 + 824 827 830 833 836 839 842 845 848 851 854 857 860 + 863 866 869 872 875 878 881 884 887 890 893 896 899 + 902 905 908 911 914 917 920 923 926 929 932 935 938 + 941 944 947 950 953 956 959 962 965 968 971 974 977 + 980 983 986 989 992 995 998 1001 1004 1007 1010 1013 1016 + 1019 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 1055 + 1058 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 + 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 1133 + 1136 1139 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 + 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 1211 + 1214 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 + 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 + 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 + 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 1367 + 1370 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 1403 1406 + 1409 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 1445 + 1448 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 + 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 1523 + 1526 1529 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 + 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 1601 + 1604 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 + 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 + 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 + 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 1757 + 1760 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 1793 1796 + 1799 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 1835 + 1838 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 + 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 1913 + 1916 1919 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 + 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 1991 + 1994 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 + 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 + 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 + 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 2147 + 2150 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 2183 2186 + 2189 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 + 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 + 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 2303 + 2306 2309 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 + 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 2381 + 2384 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 + 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 + 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 + 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 2537 + 2540 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 2573 2576 + 2579 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 + 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 + 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 2693 + 2696 2699 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 + 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 2771 + 2774 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 + 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 + 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 + 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 2927 + 2930 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 2963 2966 + 2969 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 + 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 + 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 3083 + 3086 3089 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 + 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 3161 + 3164 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 + 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 + 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 + 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 3317 + 3320 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 3353 3356 + 3359 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 + 93 = No. of atom types: +H H2 HA HC HC1 HC2 HO HW +HS H3 C C2 C21 CA CAr CB +CN CR Cstar CT CP1 CV CW CX +N NA NB N2 N3 O OA OH +OTY OW O2 O1 OS ODE S SH +NY NZ NT CAL P Zn MG2+ TN1 +TC2 TC3 TC4 TC5 TC6 TC7 TC8 TC9 +TO10 TN11 TC12 TC13 TC14 TC15 TC16 TC17 +TC18 TO19 TC20 TO21 TC22 TO23 TO24 TC25 +TC26 TC27 TN28 TC29 TC30 TC31 TH32 TH33 +TH34 TH35 TH36 TH37 TH38 TH39 TH40 TH41 +TH42 TH43 TH44 TO45 TO46 + 93 = No. of SYBYL atom types: + + + + + + + + + 0 = solvent type (0=SPC,1=3-atom,2=general) + 20.000 20.080 = Exclusion, solvent radii + 9.911 4.984 -2.011 = Solute center + 9.911 4.984 -2.011 = Solvent center + 0 0 = No. of excluded atoms (incl. water), no. of excluded waters +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF diff --git a/tests/test1/nc32/run_test_mpi.sh b/tests/test1/nc32/run_test_mpi.sh new file mode 100755 index 0000000..84c13ed --- /dev/null +++ b/tests/test1/nc32/run_test_mpi.sh @@ -0,0 +1,70 @@ +#!/bin/bash +################################################################# +# NOTE: +# Uncomment or modify the next two lines depending on your system +# openmpi or impi version, and the path to your Q binaries. +################################################################# +#module load rocks-openmpi +#module load gcc/6.2.0 +#module load mpi/openmpi-x86_64 +#module load buildenv-gcc/2018a-eb +#module load buildenv-intel/2018b-eb +module load gompi/2018b + +export bindir="../../../bin" + + +if [ "x$bindir" == "x" ] +then + echo "Please set the bindir variable to point to the Q directory." + exit 1 +elif [ ! -x $bindir/qdynp ] +then + echo "Can't locate qdynp in the bindir, or you don't have executable permission" + exit 1 +else + echo "Detected qdynp in ${bindir}" +fi + +# How many cores on this machine? +# grep "cpu cores" /proc/cpuinfo +# cpu cores: 4 +# The cores need then to be added to get the total number of cores available per node. +# For now bc is doing the sum, but BEWARE, maybe bc is not installed on all nodes. +#CORES=`grep processor /proc/cpuinfo | wc -l` +# CORES=`grep "cpu cores" /proc/cpuinfo | awk '{print $4}' | paste -sd+ | bc` +CORES=32 +echo "Running simulation on $CORES cores." + +rm -f eq{1..5}.log dc{1..5}.log >& /dev/null + +# Useful vars +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +for step in {1..5} +do + echo -n "Running equilibration step ${step} of 5 " + if time mpprun -np $CORES $bindir/qdynp eq${step}.inp > eq${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (eq${step}.log) for more info." + exit 1 + fi +done + + +for step in {1..5} +do + echo -n "Running production run step ${step} of 5 " + if time mpprun -np $CORES $bindir/qdynp dc${step}.inp > dc${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (dc${step}.logl) for more info." + exit 1 + fi +done + + diff --git a/tests/test1/nc32/run_test_nompi.sh b/tests/test1/nc32/run_test_nompi.sh new file mode 100755 index 0000000..ce40f7b --- /dev/null +++ b/tests/test1/nc32/run_test_nompi.sh @@ -0,0 +1,48 @@ +#!/bin/bash + +qbinary=/Users/esguerra/software/qsource/development/esguerra/bin + +if [ "x$qbinary" == "x" ] +then + echo "Please set the qbinary variable to point to the Q folder" + exit 1 +elif [ ! -x $qbinary ] +then + echo "Can't locate qdyn in the $qbinary variable, or you don't have + execute permisson." + exit 1 +else + echo "Detected qdyn in ${QDIR}" +fi + +rm eq{1..5}.log dc{1..5}.log >& /dev/null + +# Useful vars +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +for step in {1..5} +do + echo -n "Running equilibration step ${step} of 5 " + if $qbinary eq${step}.inp > eq${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (eq${step}.log) for more info." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Running production run step ${step} of 5 " + if $qbinary dc${step}.inp > dc${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (dc${step}.log) for more info." + exit 1 + fi +done + + diff --git a/tests/test1/nc32/test2slurm.sh b/tests/test1/nc32/test2slurm.sh new file mode 100755 index 0000000..bb462d4 --- /dev/null +++ b/tests/test1/nc32/test2slurm.sh @@ -0,0 +1,5 @@ +#!/bin/bash +# Remember to change here the number of nodes to what is available in the queue +# you're calling. Perhaps you'll also need to issue the --exclusive option. +sbatch -A snic2018-2-3 -n 32 --exclusive -t 01:00:00 -J testqdynp run_test_mpi.sh + diff --git a/tests/test1/nc4/benchmark.sh b/tests/test1/nc4/benchmark.sh new file mode 100755 index 0000000..cb1a580 --- /dev/null +++ b/tests/test1/nc4/benchmark.sh @@ -0,0 +1,22 @@ +#!/bin/bash +#set -x +#trap read debug + +#export rcran=/home/apps/R +#export PATH=$rcran/bin:$PATH + +module load R/3.5.1-nsc1-gcc-2018a +#module load buildenv-intel/2018b-eb +#module load r/3.4.1 + +echo "The following is the Q heating time in minutes: " + grep "Total time of main loop:" eq*.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)" + +echo "The following is the Q equilibration time in hours: " + grep "Total time of main loop:" dc*.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)/60" + +echo "The following is the Q heat+equilibration time in hours: " + grep "Total time of main loop:" *.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)/60" diff --git a/tests/test1/nc4/dc1.inp b/tests/test1/nc4/dc1.inp new file mode 100644 index 0000000..d1bed76 --- /dev/null +++ b/tests/test1/nc4/dc1.inp @@ -0,0 +1,38 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq5.re +final dc1.re +trajectory dc1.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc4/dc2.inp b/tests/test1/nc4/dc2.inp new file mode 100644 index 0000000..27c7447 --- /dev/null +++ b/tests/test1/nc4/dc2.inp @@ -0,0 +1,39 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc1.re +final dc2.re +trajectory dc2.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc4/dc3.inp b/tests/test1/nc4/dc3.inp new file mode 100644 index 0000000..998c513 --- /dev/null +++ b/tests/test1/nc4/dc3.inp @@ -0,0 +1,38 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc2.re +final dc3.re +trajectory dc3.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc4/dc4.inp b/tests/test1/nc4/dc4.inp new file mode 100644 index 0000000..eb265c6 --- /dev/null +++ b/tests/test1/nc4/dc4.inp @@ -0,0 +1,39 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc3.re +final dc4.re +trajectory dc4.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc4/dc5.inp b/tests/test1/nc4/dc5.inp new file mode 100644 index 0000000..8734711 --- /dev/null +++ b/tests/test1/nc4/dc5.inp @@ -0,0 +1,39 @@ +[MD] +steps 100000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 1000 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc4.re +final dc5.re +trajectory dc5.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc4/eq1.inp b/tests/test1/nc4/eq1.inp new file mode 100644 index 0000000..7579ace --- /dev/null +++ b/tests/test1/nc4/eq1.inp @@ -0,0 +1,37 @@ +[MD] +steps 100 +stepsize 0.1 +initial_temperature 0.1 +temperature 0.1 +random_seed 1 +bath_coupling 1 +shake_solvent on +shake_solute off +shake_hydrogens off +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 1 + +[files] +topology lig_w.top +fep lig_w.fep +final eq1.re +trajectory eq1.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc4/eq2.inp b/tests/test1/nc4/eq2.inp new file mode 100644 index 0000000..e695187 --- /dev/null +++ b/tests/test1/nc4/eq2.inp @@ -0,0 +1,39 @@ +[MD] +steps 1000 +stepsize 2.0 +temperature 50.0 +bath_coupling 10 +random_seed 1 +initial_temperature 0.1 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq1.re +final eq2.re +trajectory eq2.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc4/eq3.inp b/tests/test1/nc4/eq3.inp new file mode 100644 index 0000000..f84448c --- /dev/null +++ b/tests/test1/nc4/eq3.inp @@ -0,0 +1,39 @@ +[MD] +steps 1000 +stepsize 2.0 +temperature 150.0 +bath_coupling 10 +random_seed 1 +initial_temperature 50.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq2.re +final eq3.re +trajectory eq3.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc4/eq4.inp b/tests/test1/nc4/eq4.inp new file mode 100644 index 0000000..3874b96 --- /dev/null +++ b/tests/test1/nc4/eq4.inp @@ -0,0 +1,39 @@ +[MD] +steps 5000 +stepsize 2.0 +temperature 300.0 +bath_coupling 10 +random_seed 1 +initial_temperature 150.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq3.re +final eq4.re +trajectory eq4.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc4/eq5.inp b/tests/test1/nc4/eq5.inp new file mode 100644 index 0000000..e2d6da2 --- /dev/null +++ b/tests/test1/nc4/eq5.inp @@ -0,0 +1,38 @@ +[MD] +steps 25000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 250 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq4.re +final eq5.re +trajectory eq5.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc4/eval_test.sh b/tests/test1/nc4/eval_test.sh new file mode 100755 index 0000000..e4a3924 --- /dev/null +++ b/tests/test1/nc4/eval_test.sh @@ -0,0 +1,187 @@ +#!/bin/bash + +# Define OK and FAILED: +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +############################################################################### +# Checking that the runs have finished without error. # +############################################################################### + +for step in {1..5} +do + echo -n "Checking for equilibration step $step " + + if [ -e eq${step}.log ] + then echo -e "$OK" + else + echo -e "$FAILED" + echo "eq${step}.log not present, run terminated? Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking for production step $step " + + if [ -e dc${step}.log ] + then echo -e "$OK" + else + echo -e "$FAILED" + echo "dc${step}.log not present, run terminated? Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking normal termination in equilibration step $step " + + if grep 'terminated normally' eq${step}.log >& /dev/null + then echo -e "$OK" + else + echo -e "$FAILED" + echo "eq${step}.log did not terminate normally. Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking normal termination in production step $step " + + if grep 'terminated normally' dc${step}.log >& /dev/null + then echo -e "$OK" + else + echo -e "$FAILED" + echo "dc${step}.log did not terminate normally. Aborting test..." + exit 1 + fi +done + +echo -n "Checking initial energy consistency " + +#INIT_QSURR=`sed -n '/Q-atom energies at step 0/,/==/ { /Q-surr./p }' eq1.log` +INIT_QSURR=`sed -n '/Q-atom energies at step 0/,/==/ p' eq1.log | grep "Q-surr"` +INIT_QSURR_BM="Q-surr. 1 1.0000 3.12 139.43" + +if [ "$INIT_QSURR" == "$INIT_QSURR_BM" ] +then echo -e "$OK" +else + echo -e "$FAILED" + echo "Initial Q-surr energy is: $INIT_QSURR" + echo "Should be: $INIT_QSURR_BM" +fi + +############################################################################### +# Testing restart consistency. Checking that the final total potential energy # +# in the preceeding run equals the potential energy in step 0 of the # +# subsequent run. # +# (Need not always be true, but in this case it is.) # +############################################################################### + +sed -n '/Energy summary at step 0/,/==/ p' dc{2..5}.log \ + | grep "SUM" > step0.tmp +sed -n '/FINAL Energy summary/,/==/ p' dc{1..4}.log \ + | grep "SUM" > final.tmp + +step=1 +paste -d' ' final.tmp step0.tmp | tr -s [:blank:] | \ +while read row +do + # Row example: + # --- + # SUM -8317.97 -10355.22 2037.26 SUM -8313.92 -10355.22 2041.30 + # SUM -8284.87 -10338.52 2053.65 SUM -8269.74 -10338.52 2068.78 + # --- ^^^^^^^^^ ^^^^^^^^^ + set $row + previous_pot=$3 + next_pot=$7 + + echo -n "Checking restart energy consistency, production step $step " + + if [ "$previous_pot" == "$next_pot" ] + then echo -e "$OK" + else echo -e "$FAIL" + fi + + (( step++ )) +done + +rm {final,step0}.tmp + +############################################################################### +# Checking ligand-surrounding energies. Produces a plot for gnuplot. There is # +# an upper and lower bound from the benchmark runs of what the energies are # +# expected to be. The further the simulation runs, the more random these # +# energies become. The compilation should reproduce the energies in the # +# first few steps and then fall somewhere in the ball park of the benchmark # +# bounds. (Benchmark bounds were generated from a 'trusted' version of # +# Q by taking the average +/- std dev from ten runs with different random # +# seeds. Hence this is a statistical figure of replicate reproducibility) # +############################################################################### + +echo -n "Checking that benchmark energies are present " + +if [ -e qsurr_benchmark.en ] +then echo -e "$OK" +else + echo -e "$FAILED" + echo "Could not locate benchmark energies. Skipping..." + exit 0 +fi + +echo -n "Extracting ligand-surrounding energies " + +echo '# This Qdyn Benchmark ' > this_qsurr.en +printf "# %10s %10s %10s %10s\n" "el" "vdw" "el" "vdw" >> this_qsurr.en +awk '/^Q-surr./ {printf "%10.2f %10.2f \n",$4,$5}' \ + eq{1..5}.log dc{1..5}.log | cat -n >> this_qsurr.en + +echo -e "$OK" + +echo -n "Preparing Gnuplot file 'energy_benchmark.plot' " + +cat < qsurr.plot +set multiplot layout 2,1 +set style line 1 lt 1 lc 1 lw 1 pt 6 +set style line 2 lt 1 lc 3 lw 1 pt 6 +set style line 3 lt 1 lc 5 lw 1 pt 6 + +set xlabel 'Simulation step' +set ylabel 'VdW energy [kcal/mol]' +set log x +set xrange [1:6000] +plot 'qsurr_benchmark.en' using 1:2 \ + notitle with lines ls 1, \ + 'qsurr_benchmark.en' using 1:3 \ + title 'Benchmark bounds' with lines ls 1, \ + 'this_qsurr.en' using 1:2 \ + title 'The present build' with lines ls 2 + +set ylabel 'El energy [kcal/mol]' +plot 'qsurr_benchmark.en' using 1:4 \ + notitle with lines ls 1, \ + 'qsurr_benchmark.en' using 1:5 \ + title 'Benchmark bounds' with lines ls 1, \ + 'this_qsurr.en' using 1:3 \ + title 'The present build' with lines ls 2 +EOF + +echo -e "$OK" + +echo -n "Checking if Gnuplot is installed on the system " + +if which /sw/bin/gnuplot >& /dev/null +then + echo -e "$OK" + echo "Launching Gnuplot..." + # /sw/bin/gnuplot -persist < qsurr.plot & + gnuplot -persist < qsurr.plot +else + echo -e "$FAILED" + echo "Gnuplot file qsurr.plot written." +fi + +exit 0 diff --git a/tests/test1/nc4/lig_w.fep b/tests/test1/nc4/lig_w.fep new file mode 100644 index 0000000..4434890 --- /dev/null +++ b/tests/test1/nc4/lig_w.fep @@ -0,0 +1,49 @@ +[FEP] +states 1 +[atoms] +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 +19 19 +20 20 +21 21 +22 22 +23 23 +24 24 +25 25 +26 26 +27 27 +28 28 +29 29 +30 30 +31 31 +32 32 +33 33 +34 34 +35 35 +36 36 +37 37 +38 38 +39 39 +40 40 +41 41 +42 42 +43 43 +44 44 +45 45 +46 46 diff --git a/tests/test1/nc4/lig_w.pdb b/tests/test1/nc4/lig_w.pdb new file mode 100644 index 0000000..9222dde --- /dev/null +++ b/tests/test1/nc4/lig_w.pdb @@ -0,0 +1,3397 @@ +ATOM 1 N1 LIG 1 14.157 4.397 -0.972 +ATOM 2 C2 LIG 1 12.973 3.895 -1.402 +ATOM 3 C3 LIG 1 12.074 4.946 -1.543 +ATOM 4 C4 LIG 1 12.746 6.108 -1.192 +ATOM 5 C5 LIG 1 12.105 7.355 -1.227 +ATOM 6 C6 LIG 1 10.756 7.400 -1.631 +ATOM 7 C7 LIG 1 10.052 6.221 -1.995 +ATOM 8 C8 LIG 1 10.729 4.976 -1.946 +ATOM 9 C9 LIG 1 8.695 6.291 -2.397 +ATOM 10 O10 LIG 1 8.016 7.299 -2.088 +ATOM 11 N11 LIG 1 8.149 5.289 -3.141 +ATOM 12 C12 LIG 1 6.874 5.218 -3.607 +ATOM 13 C13 LIG 1 6.681 4.675 -4.889 +ATOM 14 C14 LIG 1 5.389 4.539 -5.442 +ATOM 15 C15 LIG 1 4.282 4.952 -4.668 +ATOM 16 C16 LIG 1 4.442 5.486 -3.370 +ATOM 17 C17 LIG 1 5.749 5.607 -2.852 +ATOM 18 C18 LIG 1 3.319 5.883 -2.605 +ATOM 19 O19 LIG 1 3.444 6.326 -1.440 +ATOM 20 C20 LIG 1 5.210 3.999 -6.738 +ATOM 21 O21 LIG 1 4.072 3.873 -7.244 +ATOM 22 C22 LIG 1 14.042 5.744 -0.844 +ATOM 23 O23 LIG 1 14.950 6.527 -0.489 +ATOM 24 O24 LIG 1 12.725 2.689 -1.627 +ATOM 25 C25 LIG 1 15.341 3.637 -0.718 +ATOM 26 C26 LIG 1 15.683 3.612 0.718 +ATOM 27 C27 LIG 1 16.878 4.182 1.197 +ATOM 28 N28 LIG 1 17.169 4.142 2.522 +ATOM 29 C29 LIG 1 16.348 3.567 3.435 +ATOM 30 C30 LIG 1 15.143 2.982 3.016 +ATOM 31 C31 LIG 1 14.817 3.008 1.650 +ATOM 32 H32 LIG 1 12.602 8.209 -0.968 +ATOM 33 H33 LIG 1 10.285 8.306 -1.659 +ATOM 34 H34 LIG 1 10.256 4.105 -2.193 +ATOM 35 H35 LIG 1 8.744 4.571 -3.405 +ATOM 36 H36 LIG 1 7.497 4.379 -5.429 +ATOM 37 H37 LIG 1 3.340 4.859 -5.056 +ATOM 38 H38 LIG 1 5.887 5.978 -1.910 +ATOM 39 H39 LIG 1 15.207 2.606 -1.054 +ATOM 40 H40 LIG 1 16.159 4.068 -1.300 +ATOM 41 H41 LIG 1 17.529 4.630 0.551 +ATOM 42 H42 LIG 1 16.606 3.559 4.422 +ATOM 43 H43 LIG 1 14.515 2.546 3.691 +ATOM 44 H44 LIG 1 13.944 2.586 1.333 +ATOM 45 O45 LIG 1 2.153 5.803 -3.060 +ATOM 46 O46 LIG 1 6.186 3.623 -7.431 +ATOM 47 O HOH 2 -8.701 -1.220 -5.113 +ATOM 48 H1 HOH 2 -7.921 -1.477 -4.621 +ATOM 49 H2 HOH 2 -8.875 -1.962 -5.692 +ATOM 50 O HOH 3 -8.701 -1.220 -2.011 +ATOM 51 H1 HOH 3 -8.335 -1.836 -2.645 +ATOM 52 H2 HOH 3 -8.343 -1.500 -1.169 +ATOM 53 O HOH 4 -8.701 -1.220 1.091 +ATOM 54 H1 HOH 4 -8.866 -0.818 1.944 +ATOM 55 H2 HOH 4 -9.502 -1.059 0.592 +ATOM 56 O HOH 5 -8.701 1.882 -8.215 +ATOM 57 H1 HOH 5 -8.761 2.505 -7.491 +ATOM 58 H2 HOH 5 -7.944 1.338 -8.002 +ATOM 59 O HOH 6 -8.701 1.882 -5.113 +ATOM 60 H1 HOH 6 -9.001 2.598 -5.674 +ATOM 61 H2 HOH 6 -8.343 1.235 -5.720 +ATOM 62 O HOH 7 -8.701 1.882 -2.011 +ATOM 63 H1 HOH 7 -8.297 1.783 -1.149 +ATOM 64 H2 HOH 7 -8.312 1.186 -2.540 +ATOM 65 O HOH 8 -8.701 1.882 1.091 +ATOM 66 H1 HOH 8 -9.140 2.466 1.709 +ATOM 67 H2 HOH 8 -8.290 1.216 1.641 +ATOM 68 O HOH 9 -8.701 1.882 4.193 +ATOM 69 H1 HOH 9 -8.326 1.514 3.394 +ATOM 70 H2 HOH 9 -9.419 2.436 3.888 +ATOM 71 O HOH 10 -8.701 4.984 -8.215 +ATOM 72 H1 HOH 10 -9.434 4.372 -8.288 +ATOM 73 H2 HOH 10 -9.030 5.798 -8.595 +ATOM 74 O HOH 11 -8.701 4.984 -5.113 +ATOM 75 H1 HOH 11 -8.017 4.628 -5.679 +ATOM 76 H2 HOH 11 -8.276 5.702 -4.645 +ATOM 77 O HOH 12 -8.701 4.984 -2.011 +ATOM 78 H1 HOH 12 -8.862 5.851 -1.640 +ATOM 79 H2 HOH 12 -9.536 4.735 -2.408 +ATOM 80 O HOH 13 -8.701 4.984 1.091 +ATOM 81 H1 HOH 13 -9.081 4.201 0.693 +ATOM 82 H2 HOH 13 -8.183 5.381 0.391 +ATOM 83 O HOH 14 -8.701 4.984 4.193 +ATOM 84 H1 HOH 14 -8.264 4.729 5.005 +ATOM 85 H2 HOH 14 -9.593 5.208 4.460 +ATOM 86 O HOH 15 -8.701 8.086 -8.215 +ATOM 87 H1 HOH 15 -9.544 7.972 -8.655 +ATOM 88 H2 HOH 15 -8.082 7.590 -8.750 +ATOM 89 O HOH 16 -8.701 8.086 -5.113 +ATOM 90 H1 HOH 16 -9.056 8.553 -5.869 +ATOM 91 H2 HOH 16 -7.798 8.394 -5.042 +ATOM 92 O HOH 17 -8.701 8.086 -2.011 +ATOM 93 H1 HOH 17 -8.106 8.343 -2.715 +ATOM 94 H2 HOH 17 -8.594 8.765 -1.346 +ATOM 95 O HOH 18 -8.701 8.086 1.091 +ATOM 96 H1 HOH 18 -8.313 7.556 0.395 +ATOM 97 H2 HOH 18 -9.641 8.073 0.907 +ATOM 98 O HOH 19 -8.701 8.086 4.193 +ATOM 99 H1 HOH 19 -8.070 8.657 3.756 +ATOM 100 H2 HOH 19 -8.398 7.199 4.000 +ATOM 101 O HOH 20 -8.701 11.188 -5.113 +ATOM 102 H1 HOH 20 -7.987 11.816 -5.216 +ATOM 103 H2 HOH 20 -9.366 11.661 -4.612 +ATOM 104 O HOH 21 -8.701 11.188 -2.011 +ATOM 105 H1 HOH 21 -8.853 10.967 -1.092 +ATOM 106 H2 HOH 21 -9.578 11.254 -2.389 +ATOM 107 O HOH 22 -8.701 11.188 1.091 +ATOM 108 H1 HOH 22 -8.024 10.557 1.333 +ATOM 109 H2 HOH 22 -9.320 10.685 0.562 +ATOM 110 O HOH 23 -5.599 -7.424 -2.011 +ATOM 111 H1 HOH 23 -4.994 -6.732 -2.275 +ATOM 112 H2 HOH 23 -5.934 -7.778 -2.835 +ATOM 113 O HOH 24 -5.599 -4.322 -8.215 +ATOM 114 H1 HOH 24 -5.074 -4.723 -7.523 +ATOM 115 H2 HOH 24 -5.205 -4.637 -9.028 +ATOM 116 O HOH 25 -5.599 -4.322 -5.113 +ATOM 117 H1 HOH 25 -6.116 -3.946 -4.400 +ATOM 118 H2 HOH 25 -6.064 -4.062 -5.908 +ATOM 119 O HOH 26 -5.599 -4.322 -2.011 +ATOM 120 H1 HOH 26 -5.032 -4.807 -1.412 +ATOM 121 H2 HOH 26 -4.998 -3.799 -2.540 +ATOM 122 O HOH 27 -5.599 -4.322 1.091 +ATOM 123 H1 HOH 27 -5.397 -3.708 0.386 +ATOM 124 H2 HOH 27 -6.270 -4.898 0.723 +ATOM 125 O HOH 28 -5.599 -4.322 4.193 +ATOM 126 H1 HOH 28 -4.827 -4.358 4.757 +ATOM 127 H2 HOH 28 -6.065 -3.535 4.474 +ATOM 128 O HOH 29 -5.599 -1.220 -11.317 +ATOM 129 H1 HOH 29 -6.199 -1.901 -11.014 +ATOM 130 H2 HOH 29 -6.073 -0.401 -11.173 +ATOM 131 O HOH 30 -5.599 -1.220 -8.215 +ATOM 132 H1 HOH 30 -5.765 -1.136 -7.276 +ATOM 133 H2 HOH 30 -5.314 -2.126 -8.329 +ATOM 134 O HOH 31 -5.599 -1.220 -5.113 +ATOM 135 H1 HOH 31 -6.452 -0.889 -5.395 +ATOM 136 H2 HOH 31 -5.806 -1.938 -4.515 +ATOM 137 O HOH 32 -5.599 -1.220 -2.011 +ATOM 138 H1 HOH 32 -5.648 -0.408 -1.507 +ATOM 139 H2 HOH 32 -6.133 -1.053 -2.787 +ATOM 140 O HOH 33 -5.599 -1.220 1.091 +ATOM 141 H1 HOH 33 -5.246 -1.931 1.626 +ATOM 142 H2 HOH 33 -5.162 -1.317 0.246 +ATOM 143 O HOH 34 -5.599 -1.220 4.193 +ATOM 144 H1 HOH 34 -5.055 -1.920 3.833 +ATOM 145 H2 HOH 34 -5.029 -0.769 4.815 +ATOM 146 O HOH 35 -5.599 -1.220 7.295 +ATOM 147 H1 HOH 35 -5.791 -1.920 6.672 +ATOM 148 H2 HOH 35 -4.941 -1.594 7.880 +ATOM 149 O HOH 36 -5.599 1.882 -11.317 +ATOM 150 H1 HOH 36 -5.292 2.629 -10.805 +ATOM 151 H2 HOH 36 -5.516 2.165 -12.228 +ATOM 152 O HOH 37 -5.599 1.882 -8.215 +ATOM 153 H1 HOH 37 -5.766 1.300 -7.474 +ATOM 154 H2 HOH 37 -6.469 2.155 -8.506 +ATOM 155 O HOH 38 -5.599 1.882 -5.113 +ATOM 156 H1 HOH 38 -6.203 2.449 -4.633 +ATOM 157 H2 HOH 38 -4.737 2.269 -4.964 +ATOM 158 O HOH 39 -5.599 1.882 -2.011 +ATOM 159 H1 HOH 39 -5.584 1.179 -1.362 +ATOM 160 H2 HOH 39 -4.699 1.931 -2.333 +ATOM 161 O HOH 40 -5.599 1.882 1.091 +ATOM 162 H1 HOH 40 -6.090 1.445 0.395 +ATOM 163 H2 HOH 40 -6.131 2.644 1.318 +ATOM 164 O HOH 41 -5.599 1.882 4.193 +ATOM 165 H1 HOH 41 -5.011 2.327 3.584 +ATOM 166 H2 HOH 41 -6.423 1.797 3.713 +ATOM 167 O HOH 42 -5.599 1.882 7.295 +ATOM 168 H1 HOH 42 -5.865 2.437 6.562 +ATOM 169 H2 HOH 42 -6.208 1.144 7.270 +ATOM 170 O HOH 43 -5.599 4.984 -14.419 +ATOM 171 H1 HOH 43 -4.919 4.520 -13.932 +ATOM 172 H2 HOH 43 -5.767 5.773 -13.905 +ATOM 173 O HOH 44 -5.599 4.984 -11.317 +ATOM 174 H1 HOH 44 -6.037 5.824 -11.181 +ATOM 175 H2 HOH 44 -5.685 4.819 -12.256 +ATOM 176 O HOH 45 -5.599 4.984 -8.215 +ATOM 177 H1 HOH 45 -5.559 5.916 -8.428 +ATOM 178 H2 HOH 45 -5.972 4.955 -7.334 +ATOM 179 O HOH 46 -5.599 4.984 -5.113 +ATOM 180 H1 HOH 46 -6.331 4.921 -4.500 +ATOM 181 H2 HOH 46 -5.387 5.917 -5.138 +ATOM 182 O HOH 47 -5.599 4.984 -2.011 +ATOM 183 H1 HOH 47 -5.033 4.229 -2.167 +ATOM 184 H2 HOH 47 -6.484 4.619 -1.984 +ATOM 185 O HOH 48 -5.599 4.984 1.091 +ATOM 186 H1 HOH 48 -5.962 5.699 1.613 +ATOM 187 H2 HOH 48 -5.794 4.195 1.597 +ATOM 188 O HOH 49 -5.599 4.984 4.193 +ATOM 189 H1 HOH 49 -5.606 4.148 4.660 +ATOM 190 H2 HOH 49 -4.981 4.853 3.475 +ATOM 191 O HOH 50 -5.599 4.984 7.295 +ATOM 192 H1 HOH 50 -5.197 5.637 6.723 +ATOM 193 H2 HOH 50 -4.894 4.712 7.882 +ATOM 194 O HOH 51 -5.599 4.984 10.397 +ATOM 195 H1 HOH 51 -5.309 4.664 9.543 +ATOM 196 H2 HOH 51 -5.139 4.432 11.030 +ATOM 197 O HOH 52 -5.599 8.086 -11.317 +ATOM 198 H1 HOH 52 -6.407 7.966 -11.816 +ATOM 199 H2 HOH 52 -5.122 7.265 -11.432 +ATOM 200 O HOH 53 -5.599 8.086 -8.215 +ATOM 201 H1 HOH 53 -5.785 7.147 -8.197 +ATOM 202 H2 HOH 53 -6.124 8.419 -8.943 +ATOM 203 O HOH 54 -5.599 8.086 -5.113 +ATOM 204 H1 HOH 54 -6.422 8.314 -5.545 +ATOM 205 H2 HOH 54 -5.419 7.191 -5.398 +ATOM 206 O HOH 55 -5.599 8.086 -2.011 +ATOM 207 H1 HOH 55 -5.939 8.782 -1.449 +ATOM 208 H2 HOH 55 -6.321 7.462 -2.083 +ATOM 209 O HOH 56 -5.599 8.086 1.091 +ATOM 210 H1 HOH 56 -5.410 8.879 1.593 +ATOM 211 H2 HOH 56 -5.417 8.328 0.183 +ATOM 212 O HOH 57 -5.599 8.086 4.193 +ATOM 213 H1 HOH 57 -4.923 7.544 3.788 +ATOM 214 H2 HOH 57 -6.424 7.679 3.928 +ATOM 215 O HOH 58 -5.599 8.086 7.295 +ATOM 216 H1 HOH 58 -6.012 7.787 6.485 +ATOM 217 H2 HOH 58 -5.970 8.955 7.447 +ATOM 218 O HOH 59 -5.599 11.188 -11.317 +ATOM 219 H1 HOH 59 -6.313 10.856 -11.862 +ATOM 220 H2 HOH 59 -5.125 10.405 -11.040 +ATOM 221 O HOH 60 -5.599 11.188 -8.215 +ATOM 222 H1 HOH 60 -6.106 11.293 -7.410 +ATOM 223 H2 HOH 60 -6.189 11.481 -8.909 +ATOM 224 O HOH 61 -5.599 11.188 -5.113 +ATOM 225 H1 HOH 61 -6.189 10.751 -5.727 +ATOM 226 H2 HOH 61 -5.083 10.479 -4.731 +ATOM 227 O HOH 62 -5.599 11.188 -2.011 +ATOM 228 H1 HOH 62 -5.022 10.586 -2.480 +ATOM 229 H2 HOH 62 -6.481 10.865 -2.193 +ATOM 230 O HOH 63 -5.599 11.188 1.091 +ATOM 231 H1 HOH 63 -6.429 10.956 1.508 +ATOM 232 H2 HOH 63 -5.492 12.121 1.275 +ATOM 233 O HOH 64 -5.599 11.188 4.193 +ATOM 234 H1 HOH 64 -5.107 11.984 3.992 +ATOM 235 H2 HOH 64 -5.566 11.120 5.147 +ATOM 236 O HOH 65 -5.599 11.188 7.295 +ATOM 237 H1 HOH 65 -5.171 11.873 6.783 +ATOM 238 H2 HOH 65 -5.846 11.619 8.113 +ATOM 239 O HOH 66 -5.599 14.290 -8.215 +ATOM 240 H1 HOH 66 -4.741 14.710 -8.168 +ATOM 241 H2 HOH 66 -6.179 14.874 -7.727 +ATOM 242 O HOH 67 -5.599 14.290 -5.113 +ATOM 243 H1 HOH 67 -4.989 13.740 -5.604 +ATOM 244 H2 HOH 67 -5.049 14.757 -4.484 +ATOM 245 O HOH 68 -5.599 14.290 -2.011 +ATOM 246 H1 HOH 68 -5.027 14.881 -1.522 +ATOM 247 H2 HOH 68 -5.721 14.719 -2.858 +ATOM 248 O HOH 69 -5.599 14.290 1.091 +ATOM 249 H1 HOH 69 -5.154 14.298 0.244 +ATOM 250 H2 HOH 69 -6.510 14.499 0.885 +ATOM 251 O HOH 70 -5.599 14.290 4.193 +ATOM 252 H1 HOH 70 -6.354 13.896 3.757 +ATOM 253 H2 HOH 70 -4.847 13.801 3.861 +ATOM 254 O HOH 71 -5.599 17.392 -2.011 +ATOM 255 H1 HOH 71 -5.243 18.235 -2.293 +ATOM 256 H2 HOH 71 -5.762 17.502 -1.074 +ATOM 257 O HOH 72 -2.497 -10.526 -2.011 +ATOM 258 H1 HOH 72 -2.383 -9.937 -1.266 +ATOM 259 H2 HOH 72 -2.759 -11.359 -1.620 +ATOM 260 O HOH 73 -2.497 -7.424 -11.317 +ATOM 261 H1 HOH 73 -3.180 -7.892 -11.798 +ATOM 262 H2 HOH 73 -1.683 -7.851 -11.582 +ATOM 263 O HOH 74 -2.497 -7.424 -8.215 +ATOM 264 H1 HOH 74 -1.587 -7.663 -8.390 +ATOM 265 H2 HOH 74 -2.468 -6.970 -7.374 +ATOM 266 O HOH 75 -2.497 -7.424 -5.113 +ATOM 267 H1 HOH 75 -3.078 -7.166 -4.398 +ATOM 268 H2 HOH 75 -3.075 -7.839 -5.753 +ATOM 269 O HOH 76 -2.497 -7.424 -2.011 +ATOM 270 H1 HOH 76 -3.231 -7.839 -2.465 +ATOM 271 H2 HOH 76 -2.895 -6.705 -1.520 +ATOM 272 O HOH 77 -2.497 -7.424 1.091 +ATOM 273 H1 HOH 77 -2.690 -7.074 0.221 +ATOM 274 H2 HOH 77 -2.930 -8.278 1.107 +ATOM 275 O HOH 78 -2.497 -7.424 4.193 +ATOM 276 H1 HOH 78 -2.994 -8.053 4.716 +ATOM 277 H2 HOH 78 -3.043 -6.638 4.180 +ATOM 278 O HOH 79 -2.497 -7.424 7.295 +ATOM 279 H1 HOH 79 -2.769 -6.567 7.622 +ATOM 280 H2 HOH 79 -1.618 -7.549 7.652 +ATOM 281 O HOH 80 -2.497 -4.322 -14.419 +ATOM 282 H1 HOH 80 -1.777 -3.768 -14.120 +ATOM 283 H2 HOH 80 -3.212 -4.136 -13.811 +ATOM 284 O HOH 81 -2.497 -4.322 -11.317 +ATOM 285 H1 HOH 81 -2.279 -3.840 -10.520 +ATOM 286 H2 HOH 81 -3.454 -4.315 -11.347 +ATOM 287 O HOH 82 -2.497 -4.322 -8.215 +ATOM 288 H1 HOH 82 -2.264 -3.946 -7.367 +ATOM 289 H2 HOH 82 -1.703 -4.236 -8.742 +ATOM 290 O HOH 83 -2.497 -4.322 -5.113 +ATOM 291 H1 HOH 83 -1.640 -4.518 -5.490 +ATOM 292 H2 HOH 83 -2.592 -4.946 -4.394 +ATOM 293 O HOH 84 -2.497 -4.322 -2.011 +ATOM 294 H1 HOH 84 -3.397 -4.576 -1.806 +ATOM 295 H2 HOH 84 -2.156 -3.966 -1.191 +ATOM 296 O HOH 85 -2.497 -4.322 1.091 +ATOM 297 H1 HOH 85 -2.124 -4.361 1.972 +ATOM 298 H2 HOH 85 -2.592 -5.238 0.830 +ATOM 299 O HOH 86 -2.497 -4.322 4.193 +ATOM 300 H1 HOH 86 -1.745 -4.779 3.818 +ATOM 301 H2 HOH 86 -2.131 -3.807 4.912 +ATOM 302 O HOH 87 -2.497 -4.322 7.295 +ATOM 303 H1 HOH 87 -3.054 -3.545 7.334 +ATOM 304 H2 HOH 87 -1.690 -4.019 6.881 +ATOM 305 O HOH 88 -2.497 -4.322 10.397 +ATOM 306 H1 HOH 88 -3.007 -4.881 10.984 +ATOM 307 H2 HOH 88 -1.621 -4.308 10.781 +ATOM 308 O HOH 89 -2.497 -1.220 -14.419 +ATOM 309 H1 HOH 89 -2.369 -0.628 -13.679 +ATOM 310 H2 HOH 89 -3.364 -1.600 -14.275 +ATOM 311 O HOH 90 -2.497 -1.220 -11.317 +ATOM 312 H1 HOH 90 -2.840 -1.864 -10.698 +ATOM 313 H2 HOH 90 -1.878 -0.701 -10.805 +ATOM 314 O HOH 91 -2.497 -1.220 -8.215 +ATOM 315 H1 HOH 91 -1.947 -0.711 -8.811 +ATOM 316 H2 HOH 91 -2.071 -2.076 -8.167 +ATOM 317 O HOH 92 -2.497 -1.220 -5.113 +ATOM 318 H1 HOH 92 -1.836 -1.627 -4.554 +ATOM 319 H2 HOH 92 -3.171 -1.892 -5.215 +ATOM 320 O HOH 93 -2.497 -1.220 -2.011 +ATOM 321 H1 HOH 93 -1.806 -1.710 -2.457 +ATOM 322 H2 HOH 93 -2.037 -0.515 -1.557 +ATOM 323 O HOH 94 -2.497 -1.220 1.091 +ATOM 324 H1 HOH 94 -2.141 -1.611 0.294 +ATOM 325 H2 HOH 94 -1.727 -0.986 1.608 +ATOM 326 O HOH 95 -2.497 -1.220 4.193 +ATOM 327 H1 HOH 95 -2.519 -0.290 4.418 +ATOM 328 H2 HOH 95 -2.436 -1.670 5.036 +ATOM 329 O HOH 96 -2.497 -1.220 7.295 +ATOM 330 H1 HOH 96 -1.949 -1.850 7.763 +ATOM 331 H2 HOH 96 -3.119 -1.759 6.807 +ATOM 332 O HOH 97 -2.497 -1.220 10.397 +ATOM 333 H1 HOH 97 -2.258 -1.946 10.973 +ATOM 334 H2 HOH 97 -1.661 -0.884 10.075 +ATOM 335 O HOH 98 -2.497 1.882 -14.419 +ATOM 336 H1 HOH 98 -2.200 1.416 -13.638 +ATOM 337 H2 HOH 98 -3.451 1.888 -14.346 +ATOM 338 O HOH 99 -2.497 1.882 -11.317 +ATOM 339 H1 HOH 99 -1.644 1.458 -11.223 +ATOM 340 H2 HOH 99 -3.096 1.330 -10.814 +ATOM 341 O HOH 100 -2.497 1.882 -8.215 +ATOM 342 H1 HOH 100 -2.090 1.341 -7.539 +ATOM 343 H2 HOH 100 -3.104 1.291 -8.662 +ATOM 344 O HOH 101 -2.497 1.882 -5.113 +ATOM 345 H1 HOH 101 -2.937 1.045 -5.263 +ATOM 346 H2 HOH 101 -1.597 1.644 -4.893 +ATOM 347 O HOH 102 -2.497 1.882 -2.011 +ATOM 348 H1 HOH 102 -2.397 2.644 -1.441 +ATOM 349 H2 HOH 102 -2.833 1.194 -1.436 +ATOM 350 O HOH 103 -2.497 1.882 1.091 +ATOM 351 H1 HOH 103 -2.924 1.076 0.801 +ATOM 352 H2 HOH 103 -1.805 1.588 1.682 +ATOM 353 O HOH 104 -2.497 1.882 4.193 +ATOM 354 H1 HOH 104 -2.592 2.378 3.380 +ATOM 355 H2 HOH 104 -2.302 0.990 3.908 +ATOM 356 O HOH 105 -2.497 1.882 7.295 +ATOM 357 H1 HOH 105 -3.394 1.571 7.420 +ATOM 358 H2 HOH 105 -1.975 1.359 7.903 +ATOM 359 O HOH 106 -2.497 1.882 10.397 +ATOM 360 H1 HOH 106 -2.240 2.802 10.453 +ATOM 361 H2 HOH 106 -1.703 1.427 10.118 +ATOM 362 O HOH 107 -2.497 4.984 -17.521 +ATOM 363 H1 HOH 107 -1.879 5.633 -17.856 +ATOM 364 H2 HOH 107 -2.237 4.165 -17.943 +ATOM 365 O HOH 108 -2.497 4.984 -14.419 +ATOM 366 H1 HOH 108 -2.144 4.932 -15.307 +ATOM 367 H2 HOH 108 -2.756 5.900 -14.317 +ATOM 368 O HOH 109 -2.497 4.984 -11.317 +ATOM 369 H1 HOH 109 -3.298 5.255 -10.869 +ATOM 370 H2 HOH 109 -2.755 4.215 -11.825 +ATOM 371 O HOH 110 -2.497 4.984 -8.215 +ATOM 372 H1 HOH 110 -2.108 5.505 -7.513 +ATOM 373 H2 HOH 110 -2.788 4.180 -7.785 +ATOM 374 O HOH 111 -2.497 4.984 -5.113 +ATOM 375 H1 HOH 111 -2.671 4.113 -5.470 +ATOM 376 H2 HOH 111 -3.053 5.569 -5.628 +ATOM 377 O HOH 112 -2.497 4.984 -2.011 +ATOM 378 H1 HOH 112 -1.796 4.527 -2.476 +ATOM 379 H2 HOH 112 -2.523 5.853 -2.411 +ATOM 380 O HOH 113 -2.497 4.984 1.091 +ATOM 381 H1 HOH 113 -2.532 5.859 0.705 +ATOM 382 H2 HOH 113 -2.989 5.063 1.908 +ATOM 383 O HOH 114 -2.497 4.984 4.193 +ATOM 384 H1 HOH 114 -2.109 5.610 4.803 +ATOM 385 H2 HOH 114 -1.797 4.791 3.570 +ATOM 386 O HOH 115 -2.497 4.984 7.295 +ATOM 387 H1 HOH 115 -3.009 4.378 7.831 +ATOM 388 H2 HOH 115 -1.995 4.420 6.708 +ATOM 389 O HOH 116 -2.497 4.984 10.397 +ATOM 390 H1 HOH 116 -1.747 4.674 10.904 +ATOM 391 H2 HOH 116 -3.210 4.393 10.639 +ATOM 392 O HOH 117 -2.497 4.984 13.499 +ATOM 393 H1 HOH 117 -3.232 4.753 14.067 +ATOM 394 H2 HOH 117 -2.649 5.901 13.271 +ATOM 395 O HOH 118 -2.497 8.086 -14.419 +ATOM 396 H1 HOH 118 -2.944 7.926 -15.250 +ATOM 397 H2 HOH 118 -2.490 7.234 -13.983 +ATOM 398 O HOH 119 -2.497 8.086 -11.317 +ATOM 399 H1 HOH 119 -2.420 9.036 -11.405 +ATOM 400 H2 HOH 119 -1.896 7.735 -11.973 +ATOM 401 O HOH 120 -2.497 8.086 -8.215 +ATOM 402 H1 HOH 120 -1.831 7.620 -7.711 +ATOM 403 H2 HOH 120 -2.806 8.774 -7.626 +ATOM 404 O HOH 121 -2.497 8.086 -5.113 +ATOM 405 H1 HOH 121 -3.310 8.492 -4.813 +ATOM 406 H2 HOH 121 -2.301 7.424 -4.451 +ATOM 407 O HOH 122 -2.497 8.086 -2.011 +ATOM 408 H1 HOH 122 -2.479 7.132 -2.088 +ATOM 409 H2 HOH 122 -2.757 8.248 -1.104 +ATOM 410 O HOH 123 -2.497 8.086 1.091 +ATOM 411 H1 HOH 123 -1.961 7.861 1.851 +ATOM 412 H2 HOH 123 -1.865 8.314 0.410 +ATOM 413 O HOH 124 -2.497 8.086 4.193 +ATOM 414 H1 HOH 124 -1.897 8.827 4.116 +ATOM 415 H2 HOH 124 -3.119 8.205 3.475 +ATOM 416 O HOH 125 -2.497 8.086 7.295 +ATOM 417 H1 HOH 125 -3.005 8.893 7.374 +ATOM 418 H2 HOH 125 -1.933 8.230 6.536 +ATOM 419 O HOH 126 -2.497 8.086 10.397 +ATOM 420 H1 HOH 126 -1.656 8.518 10.546 +ATOM 421 H2 HOH 126 -2.378 7.202 10.743 +ATOM 422 O HOH 127 -2.497 11.188 -14.419 +ATOM 423 H1 HOH 127 -2.945 11.667 -15.116 +ATOM 424 H2 HOH 127 -2.621 11.729 -13.639 +ATOM 425 O HOH 128 -2.497 11.188 -11.317 +ATOM 426 H1 HOH 128 -2.100 10.320 -11.248 +ATOM 427 H2 HOH 128 -1.815 11.789 -11.018 +ATOM 428 O HOH 129 -2.497 11.188 -8.215 +ATOM 429 H1 HOH 129 -1.923 11.527 -7.529 +ATOM 430 H2 HOH 129 -2.754 10.320 -7.906 +ATOM 431 O HOH 130 -2.497 11.188 -5.113 +ATOM 432 H1 HOH 130 -2.522 10.299 -4.760 +ATOM 433 H2 HOH 130 -1.985 11.686 -4.476 +ATOM 434 O HOH 131 -2.497 11.188 -2.011 +ATOM 435 H1 HOH 131 -3.066 11.679 -1.417 +ATOM 436 H2 HOH 131 -1.914 10.697 -1.433 +ATOM 437 O HOH 132 -2.497 11.188 1.091 +ATOM 438 H1 HOH 132 -2.362 11.550 1.967 +ATOM 439 H2 HOH 132 -1.614 11.066 0.744 +ATOM 440 O HOH 133 -2.497 11.188 4.193 +ATOM 441 H1 HOH 133 -3.044 10.678 3.596 +ATOM 442 H2 HOH 133 -1.700 10.668 4.294 +ATOM 443 O HOH 134 -2.497 11.188 7.295 +ATOM 444 H1 HOH 134 -2.219 11.329 8.200 +ATOM 445 H2 HOH 134 -3.077 10.428 7.338 +ATOM 446 O HOH 135 -2.497 11.188 10.397 +ATOM 447 H1 HOH 135 -1.560 11.353 10.495 +ATOM 448 H2 HOH 135 -2.580 10.778 9.537 +ATOM 449 O HOH 136 -2.497 14.290 -14.419 +ATOM 450 H1 HOH 136 -1.797 14.028 -13.822 +ATOM 451 H2 HOH 136 -3.300 14.176 -13.911 +ATOM 452 O HOH 137 -2.497 14.290 -11.317 +ATOM 453 H1 HOH 137 -2.352 14.337 -10.372 +ATOM 454 H2 HOH 137 -1.734 14.724 -11.699 +ATOM 455 O HOH 138 -2.497 14.290 -8.215 +ATOM 456 H1 HOH 138 -3.009 13.633 -7.744 +ATOM 457 H2 HOH 138 -2.916 14.351 -9.073 +ATOM 458 O HOH 139 -2.497 14.290 -5.113 +ATOM 459 H1 HOH 139 -1.956 14.329 -4.325 +ATOM 460 H2 HOH 139 -2.208 13.497 -5.563 +ATOM 461 O HOH 140 -2.497 14.290 -2.011 +ATOM 462 H1 HOH 140 -3.425 14.494 -2.130 +ATOM 463 H2 HOH 140 -2.271 14.684 -1.169 +ATOM 464 O HOH 141 -2.497 14.290 1.091 +ATOM 465 H1 HOH 141 -1.787 13.650 1.053 +ATOM 466 H2 HOH 141 -2.787 14.274 2.003 +ATOM 467 O HOH 142 -2.497 14.290 4.193 +ATOM 468 H1 HOH 142 -3.178 14.019 3.577 +ATOM 469 H2 HOH 142 -2.536 13.640 4.895 +ATOM 470 O HOH 143 -2.497 14.290 7.295 +ATOM 471 H1 HOH 143 -3.270 14.442 7.839 +ATOM 472 H2 HOH 143 -2.169 15.166 7.093 +ATOM 473 O HOH 144 -2.497 14.290 10.397 +ATOM 474 H1 HOH 144 -1.558 14.328 10.216 +ATOM 475 H2 HOH 144 -2.570 13.728 11.168 +ATOM 476 O HOH 145 -2.497 17.392 -11.317 +ATOM 477 H1 HOH 145 -1.575 17.536 -11.528 +ATOM 478 H2 HOH 145 -2.483 16.753 -10.606 +ATOM 479 O HOH 146 -2.497 17.392 -8.215 +ATOM 480 H1 HOH 146 -1.774 16.774 -8.319 +ATOM 481 H2 HOH 146 -2.761 17.301 -7.300 +ATOM 482 O HOH 147 -2.497 17.392 -5.113 +ATOM 483 H1 HOH 147 -1.800 17.844 -5.589 +ATOM 484 H2 HOH 147 -2.161 17.303 -4.222 +ATOM 485 O HOH 148 -2.497 17.392 -2.011 +ATOM 486 H1 HOH 148 -2.619 17.128 -1.099 +ATOM 487 H2 HOH 148 -2.323 18.332 -1.967 +ATOM 488 O HOH 149 -2.497 17.392 1.091 +ATOM 489 H1 HOH 149 -2.916 16.811 1.726 +ATOM 490 H2 HOH 149 -1.944 16.815 0.565 +ATOM 491 O HOH 150 -2.497 17.392 4.193 +ATOM 492 H1 HOH 150 -3.336 17.428 3.734 +ATOM 493 H2 HOH 150 -2.056 16.626 3.827 +ATOM 494 O HOH 151 -2.497 17.392 7.295 +ATOM 495 H1 HOH 151 -1.892 18.110 7.110 +ATOM 496 H2 HOH 151 -2.929 17.647 8.110 +ATOM 497 O HOH 152 -2.497 20.494 -2.011 +ATOM 498 H1 HOH 152 -1.860 21.004 -2.511 +ATOM 499 H2 HOH 152 -3.337 20.685 -2.429 +ATOM 500 O HOH 153 0.605 -10.526 -8.215 +ATOM 501 H1 HOH 153 0.344 -9.806 -7.642 +ATOM 502 H2 HOH 153 0.025 -10.452 -8.973 +ATOM 503 O HOH 154 0.605 -10.526 -5.113 +ATOM 504 H1 HOH 154 0.175 -10.915 -4.352 +ATOM 505 H2 HOH 154 0.271 -9.630 -5.145 +ATOM 506 O HOH 155 0.605 -10.526 -2.011 +ATOM 507 H1 HOH 155 0.870 -11.377 -1.663 +ATOM 508 H2 HOH 155 1.404 -10.162 -2.390 +ATOM 509 O HOH 156 0.605 -10.526 1.091 +ATOM 510 H1 HOH 156 0.606 -11.418 1.438 +ATOM 511 H2 HOH 156 0.290 -10.619 0.192 +ATOM 512 O HOH 157 0.605 -10.526 4.193 +ATOM 513 H1 HOH 157 0.999 -11.156 4.797 +ATOM 514 H2 HOH 157 -0.263 -10.354 4.558 +ATOM 515 O HOH 158 0.605 -7.424 -14.419 +ATOM 516 H1 HOH 158 1.058 -8.020 -15.016 +ATOM 517 H2 HOH 158 0.216 -7.997 -13.758 +ATOM 518 O HOH 159 0.605 -7.424 -11.317 +ATOM 519 H1 HOH 159 0.695 -6.860 -10.549 +ATOM 520 H2 HOH 159 -0.120 -7.042 -11.811 +ATOM 521 O HOH 160 0.605 -7.424 -8.215 +ATOM 522 H1 HOH 160 1.016 -7.078 -7.424 +ATOM 523 H2 HOH 160 0.008 -6.731 -8.498 +ATOM 524 O HOH 161 0.605 -7.424 -5.113 +ATOM 525 H1 HOH 161 -0.325 -7.243 -4.976 +ATOM 526 H2 HOH 161 0.851 -7.984 -4.377 +ATOM 527 O HOH 162 0.605 -7.424 -2.011 +ATOM 528 H1 HOH 162 0.805 -8.007 -1.279 +ATOM 529 H2 HOH 162 -0.213 -6.996 -1.759 +ATOM 530 O HOH 163 0.605 -7.424 1.091 +ATOM 531 H1 HOH 163 0.937 -6.800 1.736 +ATOM 532 H2 HOH 163 -0.294 -7.141 0.924 +ATOM 533 O HOH 164 0.605 -7.424 4.193 +ATOM 534 H1 HOH 164 -0.051 -8.060 3.908 +ATOM 535 H2 HOH 164 0.680 -7.565 5.137 +ATOM 536 O HOH 165 0.605 -7.424 7.295 +ATOM 537 H1 HOH 165 0.243 -6.629 6.904 +ATOM 538 H2 HOH 165 -0.005 -7.644 7.999 +ATOM 539 O HOH 166 0.605 -7.424 10.397 +ATOM 540 H1 HOH 166 0.186 -7.260 11.242 +ATOM 541 H2 HOH 166 0.918 -8.327 10.456 +ATOM 542 O HOH 167 0.605 -4.322 -14.419 +ATOM 543 H1 HOH 167 1.543 -4.489 -14.331 +ATOM 544 H2 HOH 167 0.417 -3.651 -13.764 +ATOM 545 O HOH 168 0.605 -4.322 -11.317 +ATOM 546 H1 HOH 168 0.573 -5.237 -11.038 +ATOM 547 H2 HOH 168 0.639 -4.364 -12.273 +ATOM 548 O HOH 169 0.605 -4.322 -8.215 +ATOM 549 H1 HOH 169 0.029 -3.563 -8.127 +ATOM 550 H2 HOH 169 0.390 -4.874 -7.463 +ATOM 551 O HOH 170 0.605 -4.322 -5.113 +ATOM 552 H1 HOH 170 -0.080 -4.268 -4.447 +ATOM 553 H2 HOH 170 1.257 -4.914 -4.739 +ATOM 554 O HOH 171 0.605 -4.322 -2.011 +ATOM 555 H1 HOH 171 1.101 -3.560 -1.713 +ATOM 556 H2 HOH 171 -0.104 -3.955 -2.538 +ATOM 557 O HOH 172 0.605 -4.322 1.091 +ATOM 558 H1 HOH 172 0.807 -3.633 0.459 +ATOM 559 H2 HOH 172 0.239 -5.032 0.563 +ATOM 560 O HOH 173 0.605 -4.322 4.193 +ATOM 561 H1 HOH 173 0.814 -4.126 5.106 +ATOM 562 H2 HOH 173 -0.352 -4.337 4.164 +ATOM 563 O HOH 174 0.605 -4.322 7.295 +ATOM 564 H1 HOH 174 0.577 -3.628 7.953 +ATOM 565 H2 HOH 174 0.699 -3.860 6.463 +ATOM 566 O HOH 175 0.605 -4.322 10.397 +ATOM 567 H1 HOH 175 1.388 -4.845 10.570 +ATOM 568 H2 HOH 175 0.075 -4.416 11.189 +ATOM 569 O HOH 176 0.605 -1.220 -17.521 +ATOM 570 H1 HOH 176 0.894 -1.960 -18.055 +ATOM 571 H2 HOH 176 0.544 -1.574 -16.634 +ATOM 572 O HOH 177 0.605 -1.220 -14.419 +ATOM 573 H1 HOH 177 1.328 -1.467 -13.844 +ATOM 574 H2 HOH 177 -0.101 -1.824 -14.190 +ATOM 575 O HOH 178 0.605 -1.220 -11.317 +ATOM 576 H1 HOH 178 -0.119 -1.766 -11.012 +ATOM 577 H2 HOH 178 1.361 -1.520 -10.813 +ATOM 578 O HOH 179 0.605 -1.220 -8.215 +ATOM 579 H1 HOH 179 1.356 -0.631 -8.153 +ATOM 580 H2 HOH 179 -0.148 -0.674 -7.987 +ATOM 581 O HOH 180 0.605 -1.220 -5.113 +ATOM 582 H1 HOH 180 -0.129 -1.197 -4.499 +ATOM 583 H2 HOH 180 1.169 -0.497 -4.840 +ATOM 584 O HOH 181 0.605 -1.220 -2.011 +ATOM 585 H1 HOH 181 0.376 -0.394 -2.436 +ATOM 586 H2 HOH 181 1.498 -1.088 -1.693 +ATOM 587 O HOH 182 0.605 -1.220 1.091 +ATOM 588 H1 HOH 182 -0.043 -0.653 0.672 +ATOM 589 H2 HOH 182 0.103 -1.726 1.730 +ATOM 590 O HOH 183 0.605 -1.220 4.193 +ATOM 591 H1 HOH 183 0.115 -1.297 3.375 +ATOM 592 H2 HOH 183 1.509 -1.068 3.918 +ATOM 593 O HOH 184 0.605 -1.220 7.295 +ATOM 594 H1 HOH 184 0.731 -0.482 6.699 +ATOM 595 H2 HOH 184 0.061 -0.868 8.000 +ATOM 596 O HOH 185 0.605 -1.220 10.397 +ATOM 597 H1 HOH 185 1.210 -1.310 9.661 +ATOM 598 H2 HOH 185 1.079 -1.585 11.144 +ATOM 599 O HOH 186 0.605 -1.220 13.499 +ATOM 600 H1 HOH 186 0.867 -1.921 14.096 +ATOM 601 H2 HOH 186 1.285 -1.210 12.826 +ATOM 602 O HOH 187 0.605 1.882 -17.521 +ATOM 603 H1 HOH 187 0.595 0.948 -17.313 +ATOM 604 H2 HOH 187 -0.022 1.975 -18.238 +ATOM 605 O HOH 188 0.605 1.882 -14.419 +ATOM 606 H1 HOH 188 0.943 1.328 -15.123 +ATOM 607 H2 HOH 188 0.857 2.770 -14.671 +ATOM 608 O HOH 189 0.605 1.882 -11.317 +ATOM 609 H1 HOH 189 -0.027 1.204 -11.076 +ATOM 610 H2 HOH 189 0.335 2.651 -10.815 +ATOM 611 O HOH 190 0.605 1.882 -8.215 +ATOM 612 H1 HOH 190 0.508 2.461 -7.459 +ATOM 613 H2 HOH 190 0.275 1.036 -7.913 +ATOM 614 O HOH 191 0.605 1.882 -5.113 +ATOM 615 H1 HOH 191 0.663 1.015 -4.713 +ATOM 616 H2 HOH 191 1.200 1.842 -5.861 +ATOM 617 O HOH 192 0.605 1.882 -2.011 +ATOM 618 H1 HOH 192 0.594 0.957 -1.766 +ATOM 619 H2 HOH 192 1.344 1.962 -2.613 +ATOM 620 O HOH 193 0.605 1.882 1.091 +ATOM 621 H1 HOH 193 0.009 2.431 0.581 +ATOM 622 H2 HOH 193 0.108 1.654 1.876 +ATOM 623 O HOH 194 0.605 1.882 4.193 +ATOM 624 H1 HOH 194 -0.253 1.637 3.846 +ATOM 625 H2 HOH 194 0.519 1.778 5.141 +ATOM 626 O HOH 195 0.605 1.882 7.295 +ATOM 627 H1 HOH 195 1.351 2.089 7.857 +ATOM 628 H2 HOH 195 0.667 2.507 6.573 +ATOM 629 O HOH 196 0.605 1.882 10.397 +ATOM 630 H1 HOH 196 0.013 2.065 11.127 +ATOM 631 H2 HOH 196 0.128 2.177 9.622 +ATOM 632 O HOH 197 0.605 1.882 13.499 +ATOM 633 H1 HOH 197 1.202 2.194 12.820 +ATOM 634 H2 HOH 197 1.141 1.846 14.291 +ATOM 635 O HOH 198 0.605 4.984 -17.521 +ATOM 636 H1 HOH 198 1.143 5.048 -18.310 +ATOM 637 H2 HOH 198 -0.078 5.644 -17.643 +ATOM 638 O HOH 199 0.605 4.984 -14.419 +ATOM 639 H1 HOH 199 1.552 5.049 -14.540 +ATOM 640 H2 HOH 199 0.498 4.692 -13.514 +ATOM 641 O HOH 200 0.605 4.984 -11.317 +ATOM 642 H1 HOH 200 0.659 4.357 -10.596 +ATOM 643 H2 HOH 200 1.441 4.897 -11.775 +ATOM 644 O HOH 201 0.605 4.984 -8.215 +ATOM 645 H1 HOH 201 0.708 4.299 -7.555 +ATOM 646 H2 HOH 201 1.494 5.152 -8.528 +ATOM 647 O HOH 202 0.605 4.984 -5.113 +ATOM 648 H1 HOH 202 0.025 5.743 -5.051 +ATOM 649 H2 HOH 202 1.405 5.326 -5.510 +ATOM 650 O HOH 203 0.605 4.984 1.091 +ATOM 651 H1 HOH 203 0.821 4.094 1.369 +ATOM 652 H2 HOH 203 0.868 5.536 1.827 +ATOM 653 O HOH 204 0.605 4.984 4.193 +ATOM 654 H1 HOH 204 0.659 4.200 3.646 +ATOM 655 H2 HOH 204 0.863 4.686 5.065 +ATOM 656 O HOH 205 0.605 4.984 7.295 +ATOM 657 H1 HOH 205 1.062 4.429 7.927 +ATOM 658 H2 HOH 205 0.228 5.688 7.823 +ATOM 659 O HOH 206 0.605 4.984 10.397 +ATOM 660 H1 HOH 206 0.127 4.325 9.895 +ATOM 661 H2 HOH 206 0.326 5.819 10.023 +ATOM 662 O HOH 207 0.605 4.984 13.499 +ATOM 663 H1 HOH 207 0.420 4.078 13.254 +ATOM 664 H2 HOH 207 1.519 5.118 13.250 +ATOM 665 O HOH 208 0.605 8.086 -17.521 +ATOM 666 H1 HOH 208 -0.049 7.485 -17.878 +ATOM 667 H2 HOH 208 1.174 8.288 -18.263 +ATOM 668 O HOH 209 0.605 8.086 -14.419 +ATOM 669 H1 HOH 209 -0.005 7.459 -14.806 +ATOM 670 H2 HOH 209 0.934 8.591 -15.163 +ATOM 671 O HOH 210 0.605 8.086 -11.317 +ATOM 672 H1 HOH 210 0.830 8.036 -10.388 +ATOM 673 H2 HOH 210 -0.047 7.397 -11.443 +ATOM 674 O HOH 211 0.605 8.086 -8.215 +ATOM 675 H1 HOH 211 0.839 8.695 -7.515 +ATOM 676 H2 HOH 211 -0.345 7.993 -8.145 +ATOM 677 O HOH 212 0.605 8.086 -5.113 +ATOM 678 H1 HOH 212 1.236 7.729 -4.489 +ATOM 679 H2 HOH 212 -0.213 8.145 -4.619 +ATOM 680 O HOH 213 0.605 8.086 -2.011 +ATOM 681 H1 HOH 213 1.065 7.287 -1.754 +ATOM 682 H2 HOH 213 -0.243 8.027 -1.572 +ATOM 683 O HOH 214 0.605 8.086 1.091 +ATOM 684 H1 HOH 214 0.413 7.149 1.061 +ATOM 685 H2 HOH 214 1.541 8.146 0.901 +ATOM 686 O HOH 215 0.605 8.086 4.193 +ATOM 687 H1 HOH 215 -0.332 7.902 4.264 +ATOM 688 H2 HOH 215 0.849 8.421 5.056 +ATOM 689 O HOH 216 0.605 8.086 7.295 +ATOM 690 H1 HOH 216 -0.038 7.960 6.598 +ATOM 691 H2 HOH 216 1.184 8.774 6.967 +ATOM 692 O HOH 217 0.605 8.086 10.397 +ATOM 693 H1 HOH 217 -0.076 7.508 10.742 +ATOM 694 H2 HOH 217 1.050 8.423 11.175 +ATOM 695 O HOH 218 0.605 8.086 13.499 +ATOM 696 H1 HOH 218 0.085 7.508 14.058 +ATOM 697 H2 HOH 218 0.299 7.901 12.612 +ATOM 698 O HOH 219 0.605 11.188 -17.521 +ATOM 699 H1 HOH 219 1.378 11.306 -18.073 +ATOM 700 H2 HOH 219 0.811 11.661 -16.715 +ATOM 701 O HOH 220 0.605 11.188 -14.419 +ATOM 702 H1 HOH 220 1.336 10.603 -14.224 +ATOM 703 H2 HOH 220 0.631 11.845 -13.724 +ATOM 704 O HOH 221 0.605 11.188 -11.317 +ATOM 705 H1 HOH 221 1.483 11.522 -11.500 +ATOM 706 H2 HOH 221 0.022 11.917 -11.531 +ATOM 707 O HOH 222 0.605 11.188 -8.215 +ATOM 708 H1 HOH 222 1.384 10.926 -7.725 +ATOM 709 H2 HOH 222 0.660 12.143 -8.260 +ATOM 710 O HOH 223 0.605 11.188 -5.113 +ATOM 711 H1 HOH 223 1.342 11.483 -4.579 +ATOM 712 H2 HOH 223 1.011 10.730 -5.849 +ATOM 713 O HOH 224 0.605 11.188 -2.011 +ATOM 714 H1 HOH 224 1.264 11.104 -1.323 +ATOM 715 H2 HOH 224 0.002 10.462 -1.856 +ATOM 716 O HOH 225 0.605 11.188 1.091 +ATOM 717 H1 HOH 225 0.223 10.627 1.766 +ATOM 718 H2 HOH 225 0.090 11.994 1.129 +ATOM 719 O HOH 226 0.605 11.188 4.193 +ATOM 720 H1 HOH 226 0.220 12.038 4.408 +ATOM 721 H2 HOH 226 0.332 11.022 3.291 +ATOM 722 O HOH 227 0.605 11.188 7.295 +ATOM 723 H1 HOH 227 1.217 10.546 7.653 +ATOM 724 H2 HOH 227 0.138 10.717 6.606 +ATOM 725 O HOH 228 0.605 11.188 10.397 +ATOM 726 H1 HOH 228 1.230 11.807 10.020 +ATOM 727 H2 HOH 228 1.111 10.703 11.049 +ATOM 728 O HOH 229 0.605 11.188 13.499 +ATOM 729 H1 HOH 229 0.620 10.377 12.991 +ATOM 730 H2 HOH 229 0.920 10.934 14.366 +ATOM 731 O HOH 230 0.605 14.290 -14.419 +ATOM 732 H1 HOH 230 1.146 14.902 -14.918 +ATOM 733 H2 HOH 230 -0.243 14.302 -14.864 +ATOM 734 O HOH 231 0.605 14.290 -11.317 +ATOM 735 H1 HOH 231 0.621 13.605 -10.649 +ATOM 736 H2 HOH 231 -0.233 14.733 -11.187 +ATOM 737 O HOH 232 0.605 14.290 -8.215 +ATOM 738 H1 HOH 232 1.113 15.057 -7.951 +ATOM 739 H2 HOH 232 -0.071 14.208 -7.543 +ATOM 740 O HOH 233 0.605 14.290 -5.113 +ATOM 741 H1 HOH 233 0.454 13.416 -4.754 +ATOM 742 H2 HOH 233 1.485 14.248 -5.487 +ATOM 743 O HOH 234 0.605 14.290 -2.011 +ATOM 744 H1 HOH 234 1.281 13.639 -1.824 +ATOM 745 H2 HOH 234 0.840 14.641 -2.870 +ATOM 746 O HOH 235 0.605 14.290 1.091 +ATOM 747 H1 HOH 235 0.955 13.635 1.694 +ATOM 748 H2 HOH 235 0.992 14.068 0.244 +ATOM 749 O HOH 236 0.605 14.290 4.193 +ATOM 750 H1 HOH 236 1.158 15.013 4.489 +ATOM 751 H2 HOH 236 0.822 14.186 3.267 +ATOM 752 O HOH 237 0.605 14.290 7.295 +ATOM 753 H1 HOH 237 -0.101 14.393 7.933 +ATOM 754 H2 HOH 237 1.145 15.072 7.408 +ATOM 755 O HOH 238 0.605 14.290 10.397 +ATOM 756 H1 HOH 238 -0.196 14.320 9.873 +ATOM 757 H2 HOH 238 0.600 13.419 10.793 +ATOM 758 O HOH 239 0.605 17.392 -14.419 +ATOM 759 H1 HOH 239 0.618 17.200 -15.357 +ATOM 760 H2 HOH 239 0.825 18.322 -14.362 +ATOM 761 O HOH 240 0.605 17.392 -11.317 +ATOM 762 H1 HOH 240 0.734 17.394 -10.369 +ATOM 763 H2 HOH 240 -0.309 17.652 -11.436 +ATOM 764 O HOH 241 0.605 17.392 -8.215 +ATOM 765 H1 HOH 241 0.788 18.107 -7.606 +ATOM 766 H2 HOH 241 1.448 16.955 -8.333 +ATOM 767 O HOH 242 0.605 17.392 -5.113 +ATOM 768 H1 HOH 242 0.224 18.225 -5.391 +ATOM 769 H2 HOH 242 -0.000 16.729 -5.445 +ATOM 770 O HOH 243 0.605 17.392 -2.011 +ATOM 771 H1 HOH 243 0.641 17.051 -2.904 +ATOM 772 H2 HOH 243 0.088 18.195 -2.081 +ATOM 773 O HOH 244 0.605 17.392 1.091 +ATOM 774 H1 HOH 244 0.054 17.986 1.601 +ATOM 775 H2 HOH 244 1.158 17.970 0.566 +ATOM 776 O HOH 245 0.605 17.392 4.193 +ATOM 777 H1 HOH 245 0.223 16.645 4.654 +ATOM 778 H2 HOH 245 1.118 17.001 3.486 +ATOM 779 O HOH 246 0.605 17.392 7.295 +ATOM 780 H1 HOH 246 1.054 17.266 6.460 +ATOM 781 H2 HOH 246 -0.323 17.289 7.086 +ATOM 782 O HOH 247 0.605 17.392 10.397 +ATOM 783 H1 HOH 247 0.182 17.063 11.190 +ATOM 784 H2 HOH 247 1.539 17.389 10.605 +ATOM 785 O HOH 248 0.605 20.494 -8.215 +ATOM 786 H1 HOH 248 -0.324 20.574 -7.997 +ATOM 787 H2 HOH 248 1.051 20.496 -7.369 +ATOM 788 O HOH 249 0.605 20.494 -5.113 +ATOM 789 H1 HOH 249 -0.238 20.072 -4.947 +ATOM 790 H2 HOH 249 0.628 20.618 -6.062 +ATOM 791 O HOH 250 0.605 20.494 -2.011 +ATOM 792 H1 HOH 250 0.377 21.151 -1.353 +ATOM 793 H2 HOH 250 0.851 21.003 -2.783 +ATOM 794 O HOH 251 0.605 20.494 1.091 +ATOM 795 H1 HOH 251 0.197 20.323 1.940 +ATOM 796 H2 HOH 251 0.269 19.804 0.520 +ATOM 797 O HOH 252 0.605 20.494 4.193 +ATOM 798 H1 HOH 252 0.348 20.581 5.111 +ATOM 799 H2 HOH 252 1.372 21.059 4.104 +ATOM 800 O HOH 253 3.707 -13.628 -5.113 +ATOM 801 H1 HOH 253 4.333 -14.017 -4.502 +ATOM 802 H2 HOH 253 3.701 -14.224 -5.862 +ATOM 803 O HOH 254 3.707 -13.628 -2.011 +ATOM 804 H1 HOH 254 3.425 -14.532 -1.867 +ATOM 805 H2 HOH 254 2.914 -13.171 -2.292 +ATOM 806 O HOH 255 3.707 -13.628 1.091 +ATOM 807 H1 HOH 255 2.983 -14.176 0.788 +ATOM 808 H2 HOH 255 4.493 -14.137 0.891 +ATOM 809 O HOH 256 3.707 -10.526 -11.317 +ATOM 810 H1 HOH 256 4.137 -11.035 -12.004 +ATOM 811 H2 HOH 256 4.067 -10.873 -10.501 +ATOM 812 O HOH 257 3.707 -10.526 -8.215 +ATOM 813 H1 HOH 257 4.643 -10.505 -8.019 +ATOM 814 H2 HOH 257 3.294 -10.104 -7.462 +ATOM 815 O HOH 258 3.707 -10.526 -5.113 +ATOM 816 H1 HOH 258 2.959 -10.240 -4.590 +ATOM 817 H2 HOH 258 4.090 -9.715 -5.447 +ATOM 818 O HOH 259 3.707 -10.526 -2.011 +ATOM 819 H1 HOH 259 2.807 -10.461 -1.692 +ATOM 820 H2 HOH 259 3.620 -10.841 -2.911 +ATOM 821 O HOH 260 3.707 -10.526 1.091 +ATOM 822 H1 HOH 260 3.579 -11.148 0.374 +ATOM 823 H2 HOH 260 4.335 -9.891 0.749 +ATOM 824 O HOH 261 3.707 -10.526 4.193 +ATOM 825 H1 HOH 261 4.097 -9.653 4.165 +ATOM 826 H2 HOH 261 4.273 -11.023 4.783 +ATOM 827 O HOH 262 3.707 -10.526 7.295 +ATOM 828 H1 HOH 262 4.273 -11.199 6.918 +ATOM 829 H2 HOH 262 3.612 -9.875 6.600 +ATOM 830 O HOH 263 3.707 -7.424 -14.419 +ATOM 831 H1 HOH 263 3.514 -6.590 -14.846 +ATOM 832 H2 HOH 263 3.363 -7.325 -13.532 +ATOM 833 O HOH 264 3.707 -7.424 -11.317 +ATOM 834 H1 HOH 264 4.407 -6.772 -11.299 +ATOM 835 H2 HOH 264 3.206 -7.261 -10.518 +ATOM 836 O HOH 265 3.707 -7.424 -8.215 +ATOM 837 H1 HOH 265 3.636 -7.430 -7.261 +ATOM 838 H2 HOH 265 3.373 -6.566 -8.475 +ATOM 839 O HOH 266 3.707 -7.424 -5.113 +ATOM 840 H1 HOH 266 3.513 -6.705 -5.714 +ATOM 841 H2 HOH 266 4.620 -7.287 -4.861 +ATOM 842 O HOH 267 3.707 -7.424 -2.011 +ATOM 843 H1 HOH 267 4.079 -6.984 -2.775 +ATOM 844 H2 HOH 267 2.769 -7.243 -2.063 +ATOM 845 O HOH 268 3.707 -7.424 1.091 +ATOM 846 H1 HOH 268 3.637 -7.954 1.885 +ATOM 847 H2 HOH 268 4.612 -7.542 0.803 +ATOM 848 O HOH 269 3.707 -7.424 4.193 +ATOM 849 H1 HOH 269 3.460 -6.525 4.408 +ATOM 850 H2 HOH 269 3.259 -7.959 4.848 +ATOM 851 O HOH 270 3.707 -7.424 7.295 +ATOM 852 H1 HOH 270 4.438 -7.466 7.911 +ATOM 853 H2 HOH 270 4.040 -7.837 6.499 +ATOM 854 O HOH 271 3.707 -7.424 10.397 +ATOM 855 H1 HOH 271 4.275 -7.245 11.146 +ATOM 856 H2 HOH 271 4.028 -8.254 10.045 +ATOM 857 O HOH 272 3.707 -4.322 -17.521 +ATOM 858 H1 HOH 272 3.673 -5.146 -17.036 +ATOM 859 H2 HOH 272 4.358 -3.797 -17.057 +ATOM 860 O HOH 273 3.707 -4.322 -14.419 +ATOM 861 H1 HOH 273 3.945 -3.694 -15.101 +ATOM 862 H2 HOH 273 3.825 -5.179 -14.830 +ATOM 863 O HOH 274 3.707 -4.322 -11.317 +ATOM 864 H1 HOH 274 4.466 -4.441 -11.887 +ATOM 865 H2 HOH 274 3.872 -4.902 -10.574 +ATOM 866 O HOH 275 3.707 -4.322 -8.215 +ATOM 867 H1 HOH 275 3.147 -5.014 -7.862 +ATOM 868 H2 HOH 275 4.519 -4.769 -8.454 +ATOM 869 O HOH 276 3.707 -4.322 -5.113 +ATOM 870 H1 HOH 276 2.959 -3.726 -5.151 +ATOM 871 H2 HOH 276 3.476 -4.952 -4.430 +ATOM 872 O HOH 277 3.707 -4.322 -2.011 +ATOM 873 H1 HOH 277 4.079 -4.677 -2.818 +ATOM 874 H2 HOH 277 3.221 -3.547 -2.291 +ATOM 875 O HOH 278 3.707 -4.322 1.091 +ATOM 876 H1 HOH 278 4.529 -4.508 0.638 +ATOM 877 H2 HOH 278 3.591 -5.059 1.691 +ATOM 878 O HOH 279 3.707 -4.322 4.193 +ATOM 879 H1 HOH 279 3.895 -3.428 3.910 +ATOM 880 H2 HOH 279 3.233 -4.218 5.018 +ATOM 881 O HOH 280 3.707 -4.322 7.295 +ATOM 882 H1 HOH 280 4.216 -4.772 7.969 +ATOM 883 H2 HOH 280 3.101 -3.765 7.784 +ATOM 884 O HOH 281 3.707 -4.322 10.397 +ATOM 885 H1 HOH 281 3.680 -4.936 9.664 +ATOM 886 H2 HOH 281 2.819 -4.336 10.754 +ATOM 887 O HOH 282 3.707 -4.322 13.499 +ATOM 888 H1 HOH 282 2.888 -4.635 13.883 +ATOM 889 H2 HOH 282 4.167 -3.902 14.225 +ATOM 890 O HOH 283 3.707 -1.220 -17.521 +ATOM 891 H1 HOH 283 3.884 -0.834 -18.379 +ATOM 892 H2 HOH 283 2.979 -1.822 -17.675 +ATOM 893 O HOH 284 3.707 -1.220 -14.419 +ATOM 894 H1 HOH 284 3.493 -0.971 -13.520 +ATOM 895 H2 HOH 284 2.991 -1.798 -14.685 +ATOM 896 O HOH 285 3.707 -1.220 -11.317 +ATOM 897 H1 HOH 285 3.439 -0.360 -11.641 +ATOM 898 H2 HOH 285 4.422 -1.035 -10.708 +ATOM 899 O HOH 286 3.707 -1.220 -8.215 +ATOM 900 H1 HOH 286 4.296 -1.271 -7.462 +ATOM 901 H2 HOH 286 3.842 -0.340 -8.567 +ATOM 902 O HOH 287 3.707 -1.220 -5.113 +ATOM 903 H1 HOH 287 3.223 -1.952 -4.731 +ATOM 904 H2 HOH 287 4.137 -0.801 -4.368 +ATOM 905 O HOH 288 3.707 -1.220 -2.011 +ATOM 906 H1 HOH 288 3.034 -1.883 -1.859 +ATOM 907 H2 HOH 288 4.319 -1.329 -1.284 +ATOM 908 O HOH 289 3.707 -1.220 1.091 +ATOM 909 H1 HOH 289 2.923 -0.812 1.458 +ATOM 910 H2 HOH 289 3.405 -2.065 0.759 +ATOM 911 O HOH 290 3.707 -1.220 4.193 +ATOM 912 H1 HOH 290 3.459 -0.578 4.858 +ATOM 913 H2 HOH 290 3.682 -2.061 4.650 +ATOM 914 O HOH 291 3.707 -1.220 7.295 +ATOM 915 H1 HOH 291 3.139 -1.820 7.779 +ATOM 916 H2 HOH 291 3.112 -0.560 6.940 +ATOM 917 O HOH 292 3.707 -1.220 10.397 +ATOM 918 H1 HOH 292 4.017 -2.125 10.434 +ATOM 919 H2 HOH 292 3.326 -1.133 9.524 +ATOM 920 O HOH 293 3.707 -1.220 13.499 +ATOM 921 H1 HOH 293 3.803 -2.127 13.210 +ATOM 922 H2 HOH 293 4.589 -0.855 13.439 +ATOM 923 O HOH 294 3.707 1.882 -20.623 +ATOM 924 H1 HOH 294 3.207 1.375 -21.263 +ATOM 925 H2 HOH 294 3.597 2.791 -20.900 +ATOM 926 O HOH 295 3.707 1.882 -17.521 +ATOM 927 H1 HOH 295 3.189 2.647 -17.773 +ATOM 928 H2 HOH 295 3.780 1.367 -18.325 +ATOM 929 O HOH 296 3.707 1.882 -14.419 +ATOM 930 H1 HOH 296 3.807 2.220 -13.530 +ATOM 931 H2 HOH 296 2.785 1.632 -14.478 +ATOM 932 O HOH 297 3.707 1.882 -11.317 +ATOM 933 H1 HOH 297 4.558 2.033 -10.907 +ATOM 934 H2 HOH 297 3.915 1.635 -12.218 +ATOM 935 O HOH 298 3.707 1.882 -5.113 +ATOM 936 H1 HOH 298 4.663 1.845 -5.121 +ATOM 937 H2 HOH 298 3.440 1.085 -4.656 +ATOM 938 O HOH 299 3.707 1.882 -2.011 +ATOM 939 H1 HOH 299 4.477 1.851 -2.579 +ATOM 940 H2 HOH 299 2.994 2.154 -2.588 +ATOM 941 O HOH 300 3.707 1.882 1.091 +ATOM 942 H1 HOH 300 3.489 0.952 1.032 +ATOM 943 H2 HOH 300 2.883 2.332 0.903 +ATOM 944 O HOH 301 3.707 1.882 4.193 +ATOM 945 H1 HOH 301 2.996 2.501 4.360 +ATOM 946 H2 HOH 301 4.296 1.988 4.940 +ATOM 947 O HOH 302 3.707 1.882 7.295 +ATOM 948 H1 HOH 302 4.132 1.751 8.143 +ATOM 949 H2 HOH 302 3.875 1.071 6.815 +ATOM 950 O HOH 303 3.707 1.882 10.397 +ATOM 951 H1 HOH 303 3.621 1.016 10.796 +ATOM 952 H2 HOH 303 2.932 2.360 10.692 +ATOM 953 O HOH 304 3.707 1.882 13.499 +ATOM 954 H1 HOH 304 4.212 1.474 12.796 +ATOM 955 H2 HOH 304 2.793 1.737 13.255 +ATOM 956 O HOH 305 3.707 1.882 16.601 +ATOM 957 H1 HOH 305 3.479 1.253 17.286 +ATOM 958 H2 HOH 305 3.093 1.697 15.891 +ATOM 959 O HOH 306 3.707 4.984 -20.623 +ATOM 960 H1 HOH 306 2.995 4.488 -21.028 +ATOM 961 H2 HOH 306 4.393 4.335 -20.467 +ATOM 962 O HOH 307 3.707 4.984 -17.521 +ATOM 963 H1 HOH 307 3.094 5.716 -17.586 +ATOM 964 H2 HOH 307 3.713 4.598 -18.397 +ATOM 965 O HOH 308 3.707 4.984 -14.419 +ATOM 966 H1 HOH 308 2.959 5.572 -14.315 +ATOM 967 H2 HOH 308 3.318 4.139 -14.645 +ATOM 968 O HOH 309 3.707 4.984 -11.317 +ATOM 969 H1 HOH 309 3.412 4.294 -11.911 +ATOM 970 H2 HOH 309 4.555 4.679 -10.996 +ATOM 971 O HOH 310 3.707 4.984 1.091 +ATOM 972 H1 HOH 310 2.982 5.250 0.526 +ATOM 973 H2 HOH 310 3.987 5.793 1.518 +ATOM 974 O HOH 311 3.707 4.984 4.193 +ATOM 975 H1 HOH 311 3.587 5.743 3.623 +ATOM 976 H2 HOH 311 4.594 4.679 4.004 +ATOM 977 O HOH 312 3.707 4.984 7.295 +ATOM 978 H1 HOH 312 2.907 4.460 7.258 +ATOM 979 H2 HOH 312 3.717 5.343 8.182 +ATOM 980 O HOH 313 3.707 4.984 10.397 +ATOM 981 H1 HOH 313 4.531 5.154 9.942 +ATOM 982 H2 HOH 313 3.295 4.282 9.894 +ATOM 983 O HOH 314 3.707 4.984 13.499 +ATOM 984 H1 HOH 314 3.632 5.500 12.697 +ATOM 985 H2 HOH 314 3.871 4.091 13.196 +ATOM 986 O HOH 315 3.707 4.984 16.601 +ATOM 987 H1 HOH 315 4.062 4.109 16.445 +ATOM 988 H2 HOH 315 4.346 5.577 16.206 +ATOM 989 O HOH 316 3.707 8.086 -20.623 +ATOM 990 H1 HOH 316 3.103 8.722 -21.007 +ATOM 991 H2 HOH 316 3.272 7.794 -19.823 +ATOM 992 O HOH 317 3.707 8.086 -17.521 +ATOM 993 H1 HOH 317 3.868 8.776 -16.878 +ATOM 994 H2 HOH 317 4.578 7.837 -17.829 +ATOM 995 O HOH 318 3.707 8.086 -14.419 +ATOM 996 H1 HOH 318 3.311 7.818 -13.590 +ATOM 997 H2 HOH 318 3.467 7.393 -15.035 +ATOM 998 O HOH 319 3.707 8.086 -11.317 +ATOM 999 H1 HOH 319 4.255 8.857 -11.174 +ATOM 1000 H2 HOH 319 2.817 8.388 -11.138 +ATOM 1001 O HOH 320 3.707 8.086 -8.215 +ATOM 1002 H1 HOH 320 3.799 7.262 -7.737 +ATOM 1003 H2 HOH 320 3.381 7.829 -9.077 +ATOM 1004 O HOH 321 3.707 8.086 -5.113 +ATOM 1005 H1 HOH 321 3.313 7.293 -5.477 +ATOM 1006 H2 HOH 321 4.274 7.771 -4.409 +ATOM 1007 O HOH 322 3.707 8.086 1.091 +ATOM 1008 H1 HOH 322 3.030 8.731 1.296 +ATOM 1009 H2 HOH 322 3.763 7.540 1.875 +ATOM 1010 O HOH 323 3.707 8.086 4.193 +ATOM 1011 H1 HOH 323 4.312 8.522 4.793 +ATOM 1012 H2 HOH 323 3.269 8.801 3.732 +ATOM 1013 O HOH 324 3.707 8.086 7.295 +ATOM 1014 H1 HOH 324 3.979 8.662 8.009 +ATOM 1015 H2 HOH 324 4.336 7.365 7.315 +ATOM 1016 O HOH 325 3.707 8.086 10.397 +ATOM 1017 H1 HOH 325 3.517 7.728 11.264 +ATOM 1018 H2 HOH 325 3.818 9.025 10.544 +ATOM 1019 O HOH 326 3.707 8.086 13.499 +ATOM 1020 H1 HOH 326 4.094 7.398 14.040 +ATOM 1021 H2 HOH 326 2.820 7.776 13.316 +ATOM 1022 O HOH 327 3.707 8.086 16.601 +ATOM 1023 H1 HOH 327 3.497 7.416 17.252 +ATOM 1024 H2 HOH 327 4.629 7.938 16.393 +ATOM 1025 O HOH 328 3.707 11.188 -17.521 +ATOM 1026 H1 HOH 328 2.901 11.258 -17.010 +ATOM 1027 H2 HOH 328 4.408 11.259 -16.874 +ATOM 1028 O HOH 329 3.707 11.188 -14.419 +ATOM 1029 H1 HOH 329 3.094 11.866 -14.136 +ATOM 1030 H2 HOH 329 4.570 11.587 -14.314 +ATOM 1031 O HOH 330 3.707 11.188 -11.317 +ATOM 1032 H1 HOH 330 3.852 12.132 -11.375 +ATOM 1033 H2 HOH 330 4.173 10.922 -10.525 +ATOM 1034 O HOH 331 3.707 11.188 -8.215 +ATOM 1035 H1 HOH 331 3.200 10.394 -8.385 +ATOM 1036 H2 HOH 331 4.619 10.901 -8.245 +ATOM 1037 O HOH 332 3.707 11.188 -5.113 +ATOM 1038 H1 HOH 332 3.222 11.997 -5.275 +ATOM 1039 H2 HOH 332 3.403 10.894 -4.255 +ATOM 1040 O HOH 333 3.707 11.188 -2.011 +ATOM 1041 H1 HOH 333 3.988 11.102 -2.922 +ATOM 1042 H2 HOH 333 4.472 11.540 -1.556 +ATOM 1043 O HOH 334 3.707 11.188 1.091 +ATOM 1044 H1 HOH 334 3.198 10.395 0.922 +ATOM 1045 H2 HOH 334 4.335 10.931 1.766 +ATOM 1046 O HOH 335 3.707 11.188 4.193 +ATOM 1047 H1 HOH 335 3.108 10.804 3.553 +ATOM 1048 H2 HOH 335 3.800 12.100 3.918 +ATOM 1049 O HOH 336 3.707 11.188 7.295 +ATOM 1050 H1 HOH 336 3.319 11.710 6.593 +ATOM 1051 H2 HOH 336 3.340 10.312 7.174 +ATOM 1052 O HOH 337 3.707 11.188 10.397 +ATOM 1053 H1 HOH 337 4.404 11.107 9.747 +ATOM 1054 H2 HOH 337 4.069 11.770 11.065 +ATOM 1055 O HOH 338 3.707 11.188 13.499 +ATOM 1056 H1 HOH 338 3.131 10.855 14.187 +ATOM 1057 H2 HOH 338 4.389 10.523 13.414 +ATOM 1058 O HOH 339 3.707 14.290 -17.521 +ATOM 1059 H1 HOH 339 4.006 14.860 -16.813 +ATOM 1060 H2 HOH 339 3.532 13.451 -17.096 +ATOM 1061 O HOH 340 3.707 14.290 -14.419 +ATOM 1062 H1 HOH 340 4.210 15.047 -14.120 +ATOM 1063 H2 HOH 340 4.314 13.804 -14.977 +ATOM 1064 O HOH 341 3.707 14.290 -11.317 +ATOM 1065 H1 HOH 341 3.082 14.798 -10.800 +ATOM 1066 H2 HOH 341 3.656 14.668 -12.195 +ATOM 1067 O HOH 342 3.707 14.290 -8.215 +ATOM 1068 H1 HOH 342 3.229 14.107 -7.406 +ATOM 1069 H2 HOH 342 3.135 13.965 -8.910 +ATOM 1070 O HOH 343 3.707 14.290 -5.113 +ATOM 1071 H1 HOH 343 2.992 14.751 -5.551 +ATOM 1072 H2 HOH 343 3.576 14.475 -4.183 +ATOM 1073 O HOH 344 3.707 14.290 -2.011 +ATOM 1074 H1 HOH 344 3.114 13.660 -1.602 +ATOM 1075 H2 HOH 344 4.572 13.886 -1.943 +ATOM 1076 O HOH 345 3.707 14.290 1.091 +ATOM 1077 H1 HOH 345 3.911 13.360 1.184 +ATOM 1078 H2 HOH 345 3.606 14.605 1.989 +ATOM 1079 O HOH 346 3.707 14.290 4.193 +ATOM 1080 H1 HOH 346 3.982 13.475 4.611 +ATOM 1081 H2 HOH 346 2.935 14.564 4.688 +ATOM 1082 O HOH 347 3.707 14.290 7.295 +ATOM 1083 H1 HOH 347 4.384 13.929 7.867 +ATOM 1084 H2 HOH 347 2.883 14.007 7.690 +ATOM 1085 O HOH 348 3.707 14.290 10.397 +ATOM 1086 H1 HOH 348 3.069 14.056 9.723 +ATOM 1087 H2 HOH 348 4.498 13.807 10.158 +ATOM 1088 O HOH 349 3.707 14.290 13.499 +ATOM 1089 H1 HOH 349 3.910 13.633 12.834 +ATOM 1090 H2 HOH 349 3.037 14.842 13.095 +ATOM 1091 O HOH 350 3.707 17.392 -14.419 +ATOM 1092 H1 HOH 350 4.506 17.148 -14.885 +ATOM 1093 H2 HOH 350 3.009 17.279 -15.064 +ATOM 1094 O HOH 351 3.707 17.392 -11.317 +ATOM 1095 H1 HOH 351 4.347 17.679 -10.666 +ATOM 1096 H2 HOH 351 2.860 17.504 -10.886 +ATOM 1097 O HOH 352 3.707 17.392 -8.215 +ATOM 1098 H1 HOH 352 4.361 17.663 -7.571 +ATOM 1099 H2 HOH 352 3.078 16.873 -7.714 +ATOM 1100 O HOH 353 3.707 17.392 -5.113 +ATOM 1101 H1 HOH 353 3.128 17.400 -5.875 +ATOM 1102 H2 HOH 353 3.455 18.168 -4.613 +ATOM 1103 O HOH 354 3.707 17.392 -2.011 +ATOM 1104 H1 HOH 354 3.793 18.107 -2.641 +ATOM 1105 H2 HOH 354 3.137 17.743 -1.327 +ATOM 1106 O HOH 355 3.707 17.392 1.091 +ATOM 1107 H1 HOH 355 4.149 16.708 1.593 +ATOM 1108 H2 HOH 355 3.134 16.917 0.489 +ATOM 1109 O HOH 356 3.707 17.392 4.193 +ATOM 1110 H1 HOH 356 3.459 17.036 5.046 +ATOM 1111 H2 HOH 356 3.175 18.182 4.100 +ATOM 1112 O HOH 357 3.707 17.392 7.295 +ATOM 1113 H1 HOH 357 3.092 17.609 6.595 +ATOM 1114 H2 HOH 357 3.152 17.196 8.050 +ATOM 1115 O HOH 358 3.707 17.392 10.397 +ATOM 1116 H1 HOH 358 2.938 16.916 10.710 +ATOM 1117 H2 HOH 358 3.983 16.915 9.615 +ATOM 1118 O HOH 359 3.707 20.494 -11.317 +ATOM 1119 H1 HOH 359 4.645 20.659 -11.224 +ATOM 1120 H2 HOH 359 3.589 20.293 -12.245 +ATOM 1121 O HOH 360 3.707 20.494 -8.215 +ATOM 1122 H1 HOH 360 4.031 21.336 -8.536 +ATOM 1123 H2 HOH 360 4.412 20.161 -7.660 +ATOM 1124 O HOH 361 3.707 20.494 -5.113 +ATOM 1125 H1 HOH 361 4.213 20.716 -5.895 +ATOM 1126 H2 HOH 361 3.901 19.571 -4.955 +ATOM 1127 O HOH 362 3.707 20.494 -2.011 +ATOM 1128 H1 HOH 362 3.190 19.965 -2.618 +ATOM 1129 H2 HOH 362 4.241 19.860 -1.534 +ATOM 1130 O HOH 363 3.707 20.494 1.091 +ATOM 1131 H1 HOH 363 3.189 21.041 0.501 +ATOM 1132 H2 HOH 363 4.097 19.831 0.523 +ATOM 1133 O HOH 364 3.707 20.494 4.193 +ATOM 1134 H1 HOH 364 3.247 19.992 3.521 +ATOM 1135 H2 HOH 364 3.281 20.242 5.012 +ATOM 1136 O HOH 365 3.707 20.494 7.295 +ATOM 1137 H1 HOH 365 3.495 20.699 6.385 +ATOM 1138 H2 HOH 365 4.406 19.843 7.238 +ATOM 1139 O HOH 366 3.707 23.596 -5.113 +ATOM 1140 H1 HOH 366 3.028 23.699 -5.780 +ATOM 1141 H2 HOH 366 4.521 23.826 -5.562 +ATOM 1142 O HOH 367 3.707 23.596 -2.011 +ATOM 1143 H1 HOH 367 4.243 23.016 -2.551 +ATOM 1144 H2 HOH 367 3.491 24.329 -2.588 +ATOM 1145 O HOH 368 3.707 23.596 1.091 +ATOM 1146 H1 HOH 368 4.100 23.899 1.909 +ATOM 1147 H2 HOH 368 4.306 22.922 0.773 +ATOM 1148 O HOH 369 6.809 -13.628 -8.215 +ATOM 1149 H1 HOH 369 6.200 -13.201 -8.817 +ATOM 1150 H2 HOH 369 6.375 -13.583 -7.363 +ATOM 1151 O HOH 370 6.809 -13.628 -5.113 +ATOM 1152 H1 HOH 370 7.114 -14.301 -5.722 +ATOM 1153 H2 HOH 370 7.008 -12.801 -5.551 +ATOM 1154 O HOH 371 6.809 -13.628 -2.011 +ATOM 1155 H1 HOH 371 7.488 -12.998 -2.251 +ATOM 1156 H2 HOH 371 5.987 -13.187 -2.222 +ATOM 1157 O HOH 372 6.809 -13.628 1.091 +ATOM 1158 H1 HOH 372 6.130 -13.024 1.390 +ATOM 1159 H2 HOH 372 7.572 -13.073 0.934 +ATOM 1160 O HOH 373 6.809 -13.628 4.193 +ATOM 1161 H1 HOH 373 7.731 -13.882 4.156 +ATOM 1162 H2 HOH 373 6.718 -12.954 3.520 +ATOM 1163 O HOH 374 6.809 -10.526 -11.317 +ATOM 1164 H1 HOH 374 6.254 -9.931 -11.822 +ATOM 1165 H2 HOH 374 6.242 -11.272 -11.119 +ATOM 1166 O HOH 375 6.809 -10.526 -8.215 +ATOM 1167 H1 HOH 375 7.576 -9.966 -8.331 +ATOM 1168 H2 HOH 375 7.136 -11.414 -8.359 +ATOM 1169 O HOH 376 6.809 -10.526 -5.113 +ATOM 1170 H1 HOH 376 7.001 -10.950 -4.276 +ATOM 1171 H2 HOH 376 6.239 -9.792 -4.885 +ATOM 1172 O HOH 377 6.809 -10.526 -2.011 +ATOM 1173 H1 HOH 377 6.222 -9.771 -2.032 +ATOM 1174 H2 HOH 377 7.287 -10.436 -1.187 +ATOM 1175 O HOH 378 6.809 -10.526 1.091 +ATOM 1176 H1 HOH 378 6.270 -10.765 1.845 +ATOM 1177 H2 HOH 378 6.676 -11.239 0.466 +ATOM 1178 O HOH 379 6.809 -10.526 4.193 +ATOM 1179 H1 HOH 379 6.478 -11.227 3.632 +ATOM 1180 H2 HOH 379 6.102 -10.365 4.817 +ATOM 1181 O HOH 380 6.809 -10.526 7.295 +ATOM 1182 H1 HOH 380 6.869 -11.409 6.929 +ATOM 1183 H2 HOH 380 7.417 -10.007 6.770 +ATOM 1184 O HOH 381 6.809 -7.424 -14.419 +ATOM 1185 H1 HOH 381 7.521 -7.836 -14.908 +ATOM 1186 H2 HOH 381 6.020 -7.643 -14.914 +ATOM 1187 O HOH 382 6.809 -7.424 -11.317 +ATOM 1188 H1 HOH 382 6.199 -7.158 -10.630 +ATOM 1189 H2 HOH 382 7.180 -6.603 -11.640 +ATOM 1190 O HOH 383 6.809 -7.424 -8.215 +ATOM 1191 H1 HOH 383 7.090 -6.572 -8.547 +ATOM 1192 H2 HOH 383 6.818 -7.995 -8.983 +ATOM 1193 O HOH 384 6.809 -7.424 -5.113 +ATOM 1194 H1 HOH 384 6.773 -6.934 -4.292 +ATOM 1195 H2 HOH 384 7.293 -8.220 -4.895 +ATOM 1196 O HOH 385 6.809 -7.424 -2.011 +ATOM 1197 H1 HOH 385 7.148 -7.670 -1.150 +ATOM 1198 H2 HOH 385 5.949 -7.842 -2.059 +ATOM 1199 O HOH 386 6.809 -7.424 1.091 +ATOM 1200 H1 HOH 386 6.699 -6.480 1.203 +ATOM 1201 H2 HOH 386 7.472 -7.667 1.737 +ATOM 1202 O HOH 387 6.809 -7.424 4.193 +ATOM 1203 H1 HOH 387 6.455 -6.912 4.920 +ATOM 1204 H2 HOH 387 6.045 -7.646 3.662 +ATOM 1205 O HOH 388 6.809 -7.424 7.295 +ATOM 1206 H1 HOH 388 7.631 -6.989 7.070 +ATOM 1207 H2 HOH 388 6.475 -6.933 8.046 +ATOM 1208 O HOH 389 6.809 -7.424 10.397 +ATOM 1209 H1 HOH 389 6.790 -6.707 9.764 +ATOM 1210 H2 HOH 389 7.689 -7.391 10.771 +ATOM 1211 O HOH 390 6.809 -4.322 -17.521 +ATOM 1212 H1 HOH 390 7.599 -4.079 -18.004 +ATOM 1213 H2 HOH 390 6.093 -4.164 -18.137 +ATOM 1214 O HOH 391 6.809 -4.322 -14.419 +ATOM 1215 H1 HOH 391 6.580 -4.695 -13.568 +ATOM 1216 H2 HOH 391 6.102 -4.601 -15.001 +ATOM 1217 O HOH 392 6.809 -4.322 -11.317 +ATOM 1218 H1 HOH 392 6.213 -4.816 -10.754 +ATOM 1219 H2 HOH 392 7.614 -4.246 -10.806 +ATOM 1220 O HOH 393 6.809 -4.322 -8.215 +ATOM 1221 H1 HOH 393 6.397 -4.201 -9.070 +ATOM 1222 H2 HOH 393 6.773 -5.266 -8.063 +ATOM 1223 O HOH 394 6.809 -4.322 -5.113 +ATOM 1224 H1 HOH 394 7.604 -4.167 -5.623 +ATOM 1225 H2 HOH 394 6.212 -3.623 -5.380 +ATOM 1226 O HOH 395 6.809 -4.322 -2.011 +ATOM 1227 H1 HOH 395 6.553 -5.130 -2.456 +ATOM 1228 H2 HOH 395 6.948 -4.584 -1.101 +ATOM 1229 O HOH 396 6.809 -4.322 1.091 +ATOM 1230 H1 HOH 396 7.340 -4.599 0.345 +ATOM 1231 H2 HOH 396 7.142 -4.836 1.827 +ATOM 1232 O HOH 397 6.809 -4.322 4.193 +ATOM 1233 H1 HOH 397 7.371 -3.976 4.886 +ATOM 1234 H2 HOH 397 6.310 -3.565 3.888 +ATOM 1235 O HOH 398 6.809 -4.322 7.295 +ATOM 1236 H1 HOH 398 7.129 -5.129 6.891 +ATOM 1237 H2 HOH 398 6.750 -4.528 8.228 +ATOM 1238 O HOH 399 6.809 -4.322 10.397 +ATOM 1239 H1 HOH 399 7.693 -4.602 10.632 +ATOM 1240 H2 HOH 399 6.924 -3.806 9.599 +ATOM 1241 O HOH 400 6.809 -4.322 13.499 +ATOM 1242 H1 HOH 400 6.603 -3.416 13.728 +ATOM 1243 H2 HOH 400 5.973 -4.783 13.567 +ATOM 1244 O HOH 401 6.809 -1.220 -20.623 +ATOM 1245 H1 HOH 401 7.627 -0.908 -20.238 +ATOM 1246 H2 HOH 401 6.876 -0.988 -21.549 +ATOM 1247 O HOH 402 6.809 -1.220 -17.521 +ATOM 1248 H1 HOH 402 6.413 -1.518 -16.703 +ATOM 1249 H2 HOH 402 6.154 -0.639 -17.908 +ATOM 1250 O HOH 403 6.809 -1.220 -14.419 +ATOM 1251 H1 HOH 403 7.574 -0.850 -13.979 +ATOM 1252 H2 HOH 403 6.194 -0.490 -14.488 +ATOM 1253 O HOH 404 6.809 -1.220 -11.317 +ATOM 1254 H1 HOH 404 7.523 -0.734 -11.728 +ATOM 1255 H2 HOH 404 7.234 -1.980 -10.920 +ATOM 1256 O HOH 405 6.809 -1.220 -8.215 +ATOM 1257 H1 HOH 405 6.427 -1.860 -7.615 +ATOM 1258 H2 HOH 405 7.709 -1.519 -8.341 +ATOM 1259 O HOH 406 6.809 -1.220 -5.113 +ATOM 1260 H1 HOH 406 6.680 -1.467 -4.198 +ATOM 1261 H2 HOH 406 6.660 -2.029 -5.603 +ATOM 1262 O HOH 407 6.809 -1.220 -2.011 +ATOM 1263 H1 HOH 407 7.717 -1.347 -2.285 +ATOM 1264 H2 HOH 407 6.445 -0.619 -2.660 +ATOM 1265 O HOH 408 6.809 -1.220 1.091 +ATOM 1266 H1 HOH 408 6.310 -1.286 1.905 +ATOM 1267 H2 HOH 408 7.292 -0.398 1.171 +ATOM 1268 O HOH 409 6.809 -1.220 4.193 +ATOM 1269 H1 HOH 409 7.137 -1.714 3.442 +ATOM 1270 H2 HOH 409 6.372 -0.461 3.808 +ATOM 1271 O HOH 410 6.809 -1.220 7.295 +ATOM 1272 H1 HOH 410 6.114 -1.865 7.165 +ATOM 1273 H2 HOH 410 6.611 -0.822 8.143 +ATOM 1274 O HOH 411 6.809 -1.220 10.397 +ATOM 1275 H1 HOH 411 7.237 -1.779 9.749 +ATOM 1276 H2 HOH 411 6.656 -0.394 9.938 +ATOM 1277 O HOH 412 6.809 -1.220 13.499 +ATOM 1278 H1 HOH 412 7.246 -1.962 13.082 +ATOM 1279 H2 HOH 412 7.495 -0.797 14.015 +ATOM 1280 O HOH 413 6.809 -1.220 16.601 +ATOM 1281 H1 HOH 413 6.251 -1.626 15.938 +ATOM 1282 H2 HOH 413 7.543 -1.826 16.702 +ATOM 1283 O HOH 414 6.809 1.882 -20.623 +ATOM 1284 H1 HOH 414 5.931 2.193 -20.403 +ATOM 1285 H2 HOH 414 6.686 1.358 -21.415 +ATOM 1286 O HOH 415 6.809 1.882 -17.521 +ATOM 1287 H1 HOH 415 7.730 2.098 -17.377 +ATOM 1288 H2 HOH 415 6.502 1.562 -16.673 +ATOM 1289 O HOH 416 6.809 1.882 -14.419 +ATOM 1290 H1 HOH 416 7.495 2.376 -14.867 +ATOM 1291 H2 HOH 416 6.123 1.772 -15.078 +ATOM 1292 O HOH 417 6.809 1.882 -11.317 +ATOM 1293 H1 HOH 417 7.320 2.685 -11.412 +ATOM 1294 H2 HOH 417 7.463 1.193 -11.201 +ATOM 1295 O HOH 418 6.809 1.882 -5.113 +ATOM 1296 H1 HOH 418 6.998 0.962 -4.928 +ATOM 1297 H2 HOH 418 7.566 2.356 -4.770 +ATOM 1298 O HOH 419 6.809 1.882 -2.011 +ATOM 1299 H1 HOH 419 6.811 0.927 -2.068 +ATOM 1300 H2 HOH 419 7.266 2.171 -2.800 +ATOM 1301 O HOH 420 6.809 1.882 1.091 +ATOM 1302 H1 HOH 420 6.152 2.317 0.548 +ATOM 1303 H2 HOH 420 6.392 1.065 1.363 +ATOM 1304 O HOH 421 6.809 1.882 4.193 +ATOM 1305 H1 HOH 421 7.293 1.260 3.649 +ATOM 1306 H2 HOH 421 7.333 1.962 4.990 +ATOM 1307 O HOH 422 6.809 1.882 7.295 +ATOM 1308 H1 HOH 422 6.271 1.732 8.073 +ATOM 1309 H2 HOH 422 6.221 2.315 6.677 +ATOM 1310 O HOH 423 6.809 1.882 10.397 +ATOM 1311 H1 HOH 423 7.098 1.277 9.715 +ATOM 1312 H2 HOH 423 7.492 1.834 11.066 +ATOM 1313 O HOH 424 6.809 1.882 13.499 +ATOM 1314 H1 HOH 424 6.633 1.364 14.285 +ATOM 1315 H2 HOH 424 6.588 1.299 12.773 +ATOM 1316 O HOH 425 6.809 1.882 16.601 +ATOM 1317 H1 HOH 425 7.668 1.839 16.182 +ATOM 1318 H2 HOH 425 6.203 1.557 15.936 +ATOM 1319 O HOH 426 6.809 4.984 -20.623 +ATOM 1320 H1 HOH 426 6.605 5.873 -20.912 +ATOM 1321 H2 HOH 426 7.153 5.092 -19.737 +ATOM 1322 O HOH 427 6.809 4.984 -17.521 +ATOM 1323 H1 HOH 427 7.429 4.649 -16.875 +ATOM 1324 H2 HOH 427 5.968 4.606 -17.265 +ATOM 1325 O HOH 428 6.809 4.984 -14.419 +ATOM 1326 H1 HOH 428 7.127 5.826 -14.743 +ATOM 1327 H2 HOH 428 5.964 4.865 -14.852 +ATOM 1328 O HOH 429 6.809 4.984 -11.317 +ATOM 1329 H1 HOH 429 7.499 5.105 -10.665 +ATOM 1330 H2 HOH 429 6.118 4.514 -10.851 +ATOM 1331 O HOH 430 6.809 4.984 1.091 +ATOM 1332 H1 HOH 430 6.923 5.912 1.297 +ATOM 1333 H2 HOH 430 7.218 4.876 0.233 +ATOM 1334 O HOH 431 6.809 4.984 4.193 +ATOM 1335 H1 HOH 431 6.533 4.323 3.559 +ATOM 1336 H2 HOH 431 6.832 4.519 5.029 +ATOM 1337 O HOH 432 6.809 4.984 7.295 +ATOM 1338 H1 HOH 432 7.432 5.024 6.570 +ATOM 1339 H2 HOH 432 5.958 4.866 6.873 +ATOM 1340 O HOH 433 6.809 4.984 10.397 +ATOM 1341 H1 HOH 433 6.981 5.484 11.195 +ATOM 1342 H2 HOH 433 7.466 5.293 9.774 +ATOM 1343 O HOH 434 6.809 4.984 13.499 +ATOM 1344 H1 HOH 434 5.881 4.813 13.341 +ATOM 1345 H2 HOH 434 6.836 5.363 14.378 +ATOM 1346 O HOH 435 6.809 4.984 16.601 +ATOM 1347 H1 HOH 435 7.622 5.099 16.110 +ATOM 1348 H2 HOH 435 6.876 4.105 16.974 +ATOM 1349 O HOH 436 6.809 8.086 -20.623 +ATOM 1350 H1 HOH 436 6.378 8.661 -21.255 +ATOM 1351 H2 HOH 436 7.735 8.120 -20.862 +ATOM 1352 O HOH 437 6.809 8.086 -17.521 +ATOM 1353 H1 HOH 437 6.218 7.397 -17.823 +ATOM 1354 H2 HOH 437 6.246 8.691 -17.039 +ATOM 1355 O HOH 438 6.809 8.086 -14.419 +ATOM 1356 H1 HOH 438 6.284 7.800 -13.672 +ATOM 1357 H2 HOH 438 6.199 8.582 -14.965 +ATOM 1358 O HOH 439 6.809 8.086 -11.317 +ATOM 1359 H1 HOH 439 6.617 8.684 -12.040 +ATOM 1360 H2 HOH 439 6.387 8.485 -10.557 +ATOM 1361 O HOH 440 6.809 8.086 -8.215 +ATOM 1362 H1 HOH 440 7.263 8.914 -8.058 +ATOM 1363 H2 HOH 440 6.706 8.045 -9.166 +ATOM 1364 O HOH 441 6.809 8.086 -5.113 +ATOM 1365 H1 HOH 441 6.228 7.802 -4.407 +ATOM 1366 H2 HOH 441 7.331 8.788 -4.726 +ATOM 1367 O HOH 442 6.809 8.086 1.091 +ATOM 1368 H1 HOH 442 7.145 8.852 1.555 +ATOM 1369 H2 HOH 442 6.081 8.423 0.569 +ATOM 1370 O HOH 443 6.809 8.086 4.193 +ATOM 1371 H1 HOH 443 6.006 8.094 4.714 +ATOM 1372 H2 HOH 443 7.273 8.881 4.454 +ATOM 1373 O HOH 444 6.809 8.086 7.295 +ATOM 1374 H1 HOH 444 7.108 8.905 6.901 +ATOM 1375 H2 HOH 444 6.199 8.359 7.981 +ATOM 1376 O HOH 445 6.809 8.086 10.397 +ATOM 1377 H1 HOH 445 7.447 7.595 10.915 +ATOM 1378 H2 HOH 445 6.196 7.423 10.080 +ATOM 1379 O HOH 446 6.809 8.086 13.499 +ATOM 1380 H1 HOH 446 6.399 8.691 12.881 +ATOM 1381 H2 HOH 446 6.221 7.332 13.522 +ATOM 1382 O HOH 447 6.809 8.086 16.601 +ATOM 1383 H1 HOH 447 6.064 8.196 16.011 +ATOM 1384 H2 HOH 447 6.815 7.152 16.810 +ATOM 1385 O HOH 448 6.809 11.188 -20.623 +ATOM 1386 H1 HOH 448 6.940 11.939 -21.202 +ATOM 1387 H2 HOH 448 6.599 10.465 -21.214 +ATOM 1388 O HOH 449 6.809 11.188 -17.521 +ATOM 1389 H1 HOH 449 6.159 10.485 -17.509 +ATOM 1390 H2 HOH 449 7.314 11.062 -16.719 +ATOM 1391 O HOH 450 6.809 11.188 -14.419 +ATOM 1392 H1 HOH 450 6.342 11.879 -14.889 +ATOM 1393 H2 HOH 450 7.560 10.985 -14.976 +ATOM 1394 O HOH 451 6.809 11.188 -11.317 +ATOM 1395 H1 HOH 451 6.772 11.565 -10.438 +ATOM 1396 H2 HOH 451 7.352 11.798 -11.817 +ATOM 1397 O HOH 452 6.809 11.188 -8.215 +ATOM 1398 H1 HOH 452 6.928 10.762 -7.366 +ATOM 1399 H2 HOH 452 6.073 10.725 -8.615 +ATOM 1400 O HOH 453 6.809 11.188 -5.113 +ATOM 1401 H1 HOH 453 7.430 11.402 -4.417 +ATOM 1402 H2 HOH 453 5.971 11.526 -4.799 +ATOM 1403 O HOH 454 6.809 11.188 -2.011 +ATOM 1404 H1 HOH 454 7.364 11.937 -1.795 +ATOM 1405 H2 HOH 454 7.077 10.505 -1.396 +ATOM 1406 O HOH 455 6.809 11.188 1.091 +ATOM 1407 H1 HOH 455 7.356 10.694 0.481 +ATOM 1408 H2 HOH 455 6.648 12.021 0.648 +ATOM 1409 O HOH 456 6.809 11.188 4.193 +ATOM 1410 H1 HOH 456 6.447 11.133 3.309 +ATOM 1411 H2 HOH 456 7.601 10.652 4.162 +ATOM 1412 O HOH 457 6.809 11.188 7.295 +ATOM 1413 H1 HOH 457 7.121 10.531 6.673 +ATOM 1414 H2 HOH 457 6.023 10.800 7.680 +ATOM 1415 O HOH 458 6.809 11.188 10.397 +ATOM 1416 H1 HOH 458 6.196 10.466 10.533 +ATOM 1417 H2 HOH 458 7.128 11.400 11.274 +ATOM 1418 O HOH 459 6.809 11.188 13.499 +ATOM 1419 H1 HOH 459 7.474 11.868 13.606 +ATOM 1420 H2 HOH 459 7.053 10.738 12.691 +ATOM 1421 O HOH 460 6.809 11.188 16.601 +ATOM 1422 H1 HOH 460 6.685 10.247 16.724 +ATOM 1423 H2 HOH 460 6.266 11.405 15.844 +ATOM 1424 O HOH 461 6.809 14.290 -17.521 +ATOM 1425 H1 HOH 461 6.463 14.100 -18.393 +ATOM 1426 H2 HOH 461 7.432 13.584 -17.351 +ATOM 1427 O HOH 462 6.809 14.290 -14.419 +ATOM 1428 H1 HOH 462 6.144 14.741 -13.900 +ATOM 1429 H2 HOH 462 6.315 13.852 -15.112 +ATOM 1430 O HOH 463 6.809 14.290 -11.317 +ATOM 1431 H1 HOH 463 6.084 13.758 -11.645 +ATOM 1432 H2 HOH 463 6.471 14.686 -10.514 +ATOM 1433 O HOH 464 6.809 14.290 -8.215 +ATOM 1434 H1 HOH 464 6.250 13.745 -7.662 +ATOM 1435 H2 HOH 464 7.384 13.669 -8.662 +ATOM 1436 O HOH 465 6.809 14.290 -5.113 +ATOM 1437 H1 HOH 465 6.094 13.874 -4.633 +ATOM 1438 H2 HOH 465 6.482 14.370 -6.009 +ATOM 1439 O HOH 466 6.809 14.290 -2.011 +ATOM 1440 H1 HOH 466 7.558 14.469 -2.579 +ATOM 1441 H2 HOH 466 6.304 15.103 -2.018 +ATOM 1442 O HOH 467 6.809 14.290 1.091 +ATOM 1443 H1 HOH 467 7.485 13.993 0.483 +ATOM 1444 H2 HOH 467 6.970 13.790 1.891 +ATOM 1445 O HOH 468 6.809 14.290 4.193 +ATOM 1446 H1 HOH 468 6.009 14.337 3.670 +ATOM 1447 H2 HOH 468 7.208 13.455 3.949 +ATOM 1448 O HOH 469 6.809 14.290 7.295 +ATOM 1449 H1 HOH 469 7.322 13.540 6.996 +ATOM 1450 H2 HOH 469 6.247 13.937 7.984 +ATOM 1451 O HOH 470 6.809 14.290 10.397 +ATOM 1452 H1 HOH 470 6.417 14.519 11.240 +ATOM 1453 H2 HOH 470 7.267 15.085 10.123 +ATOM 1454 O HOH 471 6.809 14.290 13.499 +ATOM 1455 H1 HOH 471 7.541 14.734 13.927 +ATOM 1456 H2 HOH 471 7.221 13.638 12.933 +ATOM 1457 O HOH 472 6.809 17.392 -14.419 +ATOM 1458 H1 HOH 472 7.008 17.656 -15.317 +ATOM 1459 H2 HOH 472 6.126 18.000 -14.136 +ATOM 1460 O HOH 473 6.809 17.392 -11.317 +ATOM 1461 H1 HOH 473 7.427 18.021 -11.689 +ATOM 1462 H2 HOH 473 6.227 17.921 -10.772 +ATOM 1463 O HOH 474 6.809 17.392 -8.215 +ATOM 1464 H1 HOH 474 6.586 16.839 -7.467 +ATOM 1465 H2 HOH 474 6.296 17.034 -8.939 +ATOM 1466 O HOH 475 6.809 17.392 -5.113 +ATOM 1467 H1 HOH 475 7.402 17.182 -4.392 +ATOM 1468 H2 HOH 475 6.750 18.347 -5.105 +ATOM 1469 O HOH 476 6.809 17.392 -2.011 +ATOM 1470 H1 HOH 476 5.873 17.571 -2.095 +ATOM 1471 H2 HOH 476 7.099 17.959 -1.297 +ATOM 1472 O HOH 477 6.809 17.392 1.091 +ATOM 1473 H1 HOH 477 7.158 18.198 0.710 +ATOM 1474 H2 HOH 477 5.981 17.249 0.634 +ATOM 1475 O HOH 478 6.809 17.392 4.193 +ATOM 1476 H1 HOH 478 6.208 16.833 3.702 +ATOM 1477 H2 HOH 478 7.680 17.098 3.930 +ATOM 1478 O HOH 479 6.809 17.392 7.295 +ATOM 1479 H1 HOH 479 6.140 17.160 7.938 +ATOM 1480 H2 HOH 479 6.786 18.348 7.260 +ATOM 1481 O HOH 480 6.809 17.392 10.397 +ATOM 1482 H1 HOH 480 7.145 17.365 11.293 +ATOM 1483 H2 HOH 480 7.424 17.955 9.927 +ATOM 1484 O HOH 481 6.809 20.494 -11.317 +ATOM 1485 H1 HOH 481 7.383 20.233 -10.598 +ATOM 1486 H2 HOH 481 7.401 20.644 -12.054 +ATOM 1487 O HOH 482 6.809 20.494 -8.215 +ATOM 1488 H1 HOH 482 6.612 20.629 -7.288 +ATOM 1489 H2 HOH 482 7.513 21.115 -8.404 +ATOM 1490 O HOH 483 6.809 20.494 -5.113 +ATOM 1491 H1 HOH 483 6.807 19.579 -4.835 +ATOM 1492 H2 HOH 483 7.736 20.722 -5.180 +ATOM 1493 O HOH 484 6.809 20.494 -2.011 +ATOM 1494 H1 HOH 484 7.305 20.011 -1.351 +ATOM 1495 H2 HOH 484 7.323 20.402 -2.813 +ATOM 1496 O HOH 485 6.809 20.494 1.091 +ATOM 1497 H1 HOH 485 6.182 20.486 1.814 +ATOM 1498 H2 HOH 485 7.128 21.396 1.061 +ATOM 1499 O HOH 486 6.809 20.494 4.193 +ATOM 1500 H1 HOH 486 7.241 20.550 5.045 +ATOM 1501 H2 HOH 486 7.018 21.323 3.763 +ATOM 1502 O HOH 487 6.809 20.494 7.295 +ATOM 1503 H1 HOH 487 7.492 20.384 6.634 +ATOM 1504 H2 HOH 487 6.757 21.440 7.432 +ATOM 1505 O HOH 488 6.809 23.596 -8.215 +ATOM 1506 H1 HOH 488 6.202 22.955 -7.846 +ATOM 1507 H2 HOH 488 7.677 23.267 -7.985 +ATOM 1508 O HOH 489 6.809 23.596 -5.113 +ATOM 1509 H1 HOH 489 6.580 23.945 -4.252 +ATOM 1510 H2 HOH 489 7.765 23.635 -5.141 +ATOM 1511 O HOH 490 6.809 23.596 -2.011 +ATOM 1512 H1 HOH 490 6.352 24.326 -1.593 +ATOM 1513 H2 HOH 490 6.981 22.982 -1.298 +ATOM 1514 O HOH 491 6.809 23.596 1.091 +ATOM 1515 H1 HOH 491 6.734 24.427 1.560 +ATOM 1516 H2 HOH 491 6.030 23.104 1.350 +ATOM 1517 O HOH 492 6.809 23.596 4.193 +ATOM 1518 H1 HOH 492 6.955 23.345 3.281 +ATOM 1519 H2 HOH 492 6.093 24.231 4.156 +ATOM 1520 O HOH 493 9.911 -13.628 -8.215 +ATOM 1521 H1 HOH 493 9.124 -13.342 -8.679 +ATOM 1522 H2 HOH 493 10.196 -14.411 -8.687 +ATOM 1523 O HOH 494 9.911 -13.628 -5.113 +ATOM 1524 H1 HOH 494 9.527 -13.203 -5.879 +ATOM 1525 H2 HOH 494 9.343 -13.372 -4.387 +ATOM 1526 O HOH 495 9.911 -13.628 -2.011 +ATOM 1527 H1 HOH 495 9.912 -14.552 -1.760 +ATOM 1528 H2 HOH 495 9.021 -13.330 -1.823 +ATOM 1529 O HOH 496 9.911 -13.628 1.091 +ATOM 1530 H1 HOH 496 9.141 -13.474 0.544 +ATOM 1531 H2 HOH 496 9.798 -14.521 1.417 +ATOM 1532 O HOH 497 9.911 -13.628 4.193 +ATOM 1533 H1 HOH 497 9.780 -14.576 4.165 +ATOM 1534 H2 HOH 497 10.705 -13.481 3.680 +ATOM 1535 O HOH 498 9.911 -10.526 -14.419 +ATOM 1536 H1 HOH 498 10.566 -10.620 -13.727 +ATOM 1537 H2 HOH 498 9.115 -10.906 -14.049 +ATOM 1538 O HOH 499 9.911 -10.526 -11.317 +ATOM 1539 H1 HOH 499 10.459 -11.105 -10.787 +ATOM 1540 H2 HOH 499 9.027 -10.650 -10.972 +ATOM 1541 O HOH 500 9.911 -10.526 -8.215 +ATOM 1542 H1 HOH 500 9.872 -9.634 -8.559 +ATOM 1543 H2 HOH 500 10.262 -11.047 -8.937 +ATOM 1544 O HOH 501 9.911 -10.526 -5.113 +ATOM 1545 H1 HOH 501 9.702 -9.693 -4.691 +ATOM 1546 H2 HOH 501 10.336 -10.280 -5.934 +ATOM 1547 O HOH 502 9.911 -10.526 -2.011 +ATOM 1548 H1 HOH 502 10.676 -10.164 -1.565 +ATOM 1549 H2 HOH 502 10.264 -11.220 -2.568 +ATOM 1550 O HOH 503 9.911 -10.526 1.091 +ATOM 1551 H1 HOH 503 9.126 -10.902 1.489 +ATOM 1552 H2 HOH 503 10.121 -11.119 0.369 +ATOM 1553 O HOH 504 9.911 -10.526 4.193 +ATOM 1554 H1 HOH 504 9.280 -10.878 3.565 +ATOM 1555 H2 HOH 504 10.560 -10.075 3.654 +ATOM 1556 O HOH 505 9.911 -10.526 7.295 +ATOM 1557 H1 HOH 505 9.920 -11.440 7.581 +ATOM 1558 H2 HOH 505 9.036 -10.213 7.523 +ATOM 1559 O HOH 506 9.911 -10.526 10.397 +ATOM 1560 H1 HOH 506 9.158 -10.440 10.981 +ATOM 1561 H2 HOH 506 9.886 -9.738 9.855 +ATOM 1562 O HOH 507 9.911 -7.424 -17.521 +ATOM 1563 H1 HOH 507 10.681 -7.395 -18.089 +ATOM 1564 H2 HOH 507 10.006 -8.240 -17.030 +ATOM 1565 O HOH 508 9.911 -7.424 -14.419 +ATOM 1566 H1 HOH 508 9.068 -7.873 -14.471 +ATOM 1567 H2 HOH 508 10.264 -7.674 -13.566 +ATOM 1568 O HOH 509 9.911 -7.424 -11.317 +ATOM 1569 H1 HOH 509 9.670 -7.006 -12.144 +ATOM 1570 H2 HOH 509 10.491 -8.142 -11.571 +ATOM 1571 O HOH 510 9.911 -7.424 -8.215 +ATOM 1572 H1 HOH 510 10.204 -8.291 -7.935 +ATOM 1573 H2 HOH 510 9.484 -7.576 -9.058 +ATOM 1574 O HOH 511 9.911 -7.424 -5.113 +ATOM 1575 H1 HOH 511 10.706 -7.165 -4.647 +ATOM 1576 H2 HOH 511 10.141 -7.352 -6.039 +ATOM 1577 O HOH 512 9.911 -7.424 -2.011 +ATOM 1578 H1 HOH 512 10.494 -7.280 -2.756 +ATOM 1579 H2 HOH 512 10.289 -6.900 -1.305 +ATOM 1580 O HOH 513 9.911 -7.424 1.091 +ATOM 1581 H1 HOH 513 10.187 -8.315 0.874 +ATOM 1582 H2 HOH 513 10.039 -6.930 0.282 +ATOM 1583 O HOH 514 9.911 -7.424 4.193 +ATOM 1584 H1 HOH 514 9.205 -7.842 3.700 +ATOM 1585 H2 HOH 514 10.616 -8.071 4.195 +ATOM 1586 O HOH 515 9.911 -7.424 7.295 +ATOM 1587 H1 HOH 515 10.592 -7.411 7.967 +ATOM 1588 H2 HOH 515 10.146 -8.160 6.730 +ATOM 1589 O HOH 516 9.911 -7.424 10.397 +ATOM 1590 H1 HOH 516 9.719 -8.136 9.787 +ATOM 1591 H2 HOH 516 10.539 -6.872 9.932 +ATOM 1592 O HOH 517 9.911 -7.424 13.499 +ATOM 1593 H1 HOH 517 9.516 -6.935 12.778 +ATOM 1594 H2 HOH 517 10.164 -8.260 13.108 +ATOM 1595 O HOH 518 9.911 -4.322 -17.521 +ATOM 1596 H1 HOH 518 9.307 -4.926 -17.089 +ATOM 1597 H2 HOH 518 10.733 -4.809 -17.584 +ATOM 1598 O HOH 519 9.911 -4.322 -14.419 +ATOM 1599 H1 HOH 519 10.368 -3.702 -13.852 +ATOM 1600 H2 HOH 519 9.362 -3.774 -14.980 +ATOM 1601 O HOH 520 9.911 -4.322 -11.317 +ATOM 1602 H1 HOH 520 10.389 -5.043 -11.726 +ATOM 1603 H2 HOH 520 10.508 -3.987 -10.648 +ATOM 1604 O HOH 521 9.911 -4.322 -8.215 +ATOM 1605 H1 HOH 521 9.511 -3.850 -8.945 +ATOM 1606 H2 HOH 521 10.691 -3.812 -7.998 +ATOM 1607 O HOH 522 9.911 -4.322 -5.113 +ATOM 1608 H1 HOH 522 9.048 -4.692 -4.925 +ATOM 1609 H2 HOH 522 10.457 -4.602 -4.378 +ATOM 1610 O HOH 523 9.911 -4.322 -2.011 +ATOM 1611 H1 HOH 523 9.218 -4.681 -2.564 +ATOM 1612 H2 HOH 523 10.370 -3.700 -2.575 +ATOM 1613 O HOH 524 9.911 -4.322 1.091 +ATOM 1614 H1 HOH 524 8.956 -4.308 1.157 +ATOM 1615 H2 HOH 524 10.187 -4.965 1.744 +ATOM 1616 O HOH 525 9.911 -4.322 4.193 +ATOM 1617 H1 HOH 525 8.976 -4.146 4.301 +ATOM 1618 H2 HOH 525 10.040 -5.184 4.590 +ATOM 1619 O HOH 526 9.911 -4.322 7.295 +ATOM 1620 H1 HOH 526 9.340 -4.435 6.535 +ATOM 1621 H2 HOH 526 9.363 -4.557 8.044 +ATOM 1622 O HOH 527 9.911 -4.322 10.397 +ATOM 1623 H1 HOH 527 9.842 -3.379 10.543 +ATOM 1624 H2 HOH 527 9.116 -4.549 9.915 +ATOM 1625 O HOH 528 9.911 -4.322 13.499 +ATOM 1626 H1 HOH 528 10.692 -4.699 13.904 +ATOM 1627 H2 HOH 528 9.359 -4.064 14.237 +ATOM 1628 O HOH 529 9.911 -1.220 -20.623 +ATOM 1629 H1 HOH 529 10.440 -1.399 -21.400 +ATOM 1630 H2 HOH 529 9.677 -0.295 -20.700 +ATOM 1631 O HOH 530 9.911 -1.220 -17.521 +ATOM 1632 H1 HOH 530 10.564 -1.919 -17.544 +ATOM 1633 H2 HOH 530 9.951 -0.827 -18.393 +ATOM 1634 O HOH 531 9.911 -1.220 -14.419 +ATOM 1635 H1 HOH 531 10.803 -1.319 -14.086 +ATOM 1636 H2 HOH 531 9.382 -1.044 -13.641 +ATOM 1637 O HOH 532 9.911 -1.220 -11.317 +ATOM 1638 H1 HOH 532 10.524 -0.500 -11.171 +ATOM 1639 H2 HOH 532 10.453 -1.931 -11.657 +ATOM 1640 O HOH 533 9.911 -1.220 -8.215 +ATOM 1641 H1 HOH 533 9.679 -2.100 -7.918 +ATOM 1642 H2 HOH 533 10.175 -1.337 -9.128 +ATOM 1643 O HOH 534 9.911 -1.220 -5.113 +ATOM 1644 H1 HOH 534 9.234 -0.548 -5.031 +ATOM 1645 H2 HOH 534 9.451 -1.982 -5.464 +ATOM 1646 O HOH 535 9.911 -1.220 -2.011 +ATOM 1647 H1 HOH 535 9.374 -1.999 -2.157 +ATOM 1648 H2 HOH 535 10.682 -1.354 -2.561 +ATOM 1649 O HOH 536 9.911 -1.220 1.091 +ATOM 1650 H1 HOH 536 10.349 -1.915 1.582 +ATOM 1651 H2 HOH 536 10.295 -0.410 1.427 +ATOM 1652 O HOH 537 9.911 -1.220 4.193 +ATOM 1653 H1 HOH 537 10.686 -0.793 4.558 +ATOM 1654 H2 HOH 537 9.338 -0.498 3.937 +ATOM 1655 O HOH 538 9.911 -1.220 7.295 +ATOM 1656 H1 HOH 538 9.183 -0.871 6.781 +ATOM 1657 H2 HOH 538 10.130 -0.518 7.908 +ATOM 1658 O HOH 539 9.911 -1.220 10.397 +ATOM 1659 H1 HOH 539 10.100 -2.158 10.413 +ATOM 1660 H2 HOH 539 9.115 -1.127 10.920 +ATOM 1661 O HOH 540 9.911 -1.220 13.499 +ATOM 1662 H1 HOH 540 9.497 -1.173 14.361 +ATOM 1663 H2 HOH 540 9.370 -1.837 13.007 +ATOM 1664 O HOH 541 9.911 -1.220 16.601 +ATOM 1665 H1 HOH 541 9.204 -1.794 16.896 +ATOM 1666 H2 HOH 541 9.484 -0.379 16.437 +ATOM 1667 O HOH 542 9.911 1.882 -20.623 +ATOM 1668 H1 HOH 542 10.450 2.077 -19.857 +ATOM 1669 H2 HOH 542 10.461 1.317 -21.166 +ATOM 1670 O HOH 543 9.911 1.882 -17.521 +ATOM 1671 H1 HOH 543 9.288 2.321 -16.943 +ATOM 1672 H2 HOH 543 9.804 0.952 -17.324 +ATOM 1673 O HOH 544 9.911 1.882 -14.419 +ATOM 1674 H1 HOH 544 10.775 1.510 -14.594 +ATOM 1675 H2 HOH 544 10.060 2.513 -13.716 +ATOM 1676 O HOH 545 9.911 1.882 -11.317 +ATOM 1677 H1 HOH 545 10.382 1.218 -11.821 +ATOM 1678 H2 HOH 545 10.105 2.705 -11.764 +ATOM 1679 O HOH 546 9.911 1.882 -8.215 +ATOM 1680 H1 HOH 546 9.261 2.319 -7.666 +ATOM 1681 H2 HOH 546 10.748 2.254 -7.938 +ATOM 1682 O HOH 547 9.911 1.882 -5.113 +ATOM 1683 H1 HOH 547 9.377 1.317 -4.555 +ATOM 1684 H2 HOH 547 10.224 2.571 -4.527 +ATOM 1685 O HOH 548 9.911 1.882 -2.011 +ATOM 1686 H1 HOH 548 9.845 2.644 -2.586 +ATOM 1687 H2 HOH 548 10.061 1.146 -2.604 +ATOM 1688 O HOH 549 9.911 1.882 1.091 +ATOM 1689 H1 HOH 549 9.464 2.672 1.393 +ATOM 1690 H2 HOH 549 9.609 1.765 0.190 +ATOM 1691 O HOH 550 9.911 1.882 4.193 +ATOM 1692 H1 HOH 550 10.552 1.355 4.670 +ATOM 1693 H2 HOH 550 9.183 1.986 4.806 +ATOM 1694 O HOH 551 9.911 1.882 7.295 +ATOM 1695 H1 HOH 551 9.462 1.814 6.453 +ATOM 1696 H2 HOH 551 10.652 1.282 7.220 +ATOM 1697 O HOH 552 9.911 1.882 10.397 +ATOM 1698 H1 HOH 552 9.024 1.559 10.241 +ATOM 1699 H2 HOH 552 10.143 2.344 9.592 +ATOM 1700 O HOH 553 9.911 1.882 13.499 +ATOM 1701 H1 HOH 553 9.682 2.250 14.352 +ATOM 1702 H2 HOH 553 9.256 1.201 13.349 +ATOM 1703 O HOH 554 9.911 1.882 16.601 +ATOM 1704 H1 HOH 554 9.450 1.268 16.030 +ATOM 1705 H2 HOH 554 10.823 1.838 16.315 +ATOM 1706 O HOH 555 9.911 4.984 -20.623 +ATOM 1707 H1 HOH 555 9.270 4.850 -21.321 +ATOM 1708 H2 HOH 555 9.422 4.827 -19.816 +ATOM 1709 O HOH 556 9.911 4.984 -17.521 +ATOM 1710 H1 HOH 556 10.344 5.257 -16.713 +ATOM 1711 H2 HOH 556 9.206 4.405 -17.232 +ATOM 1712 O HOH 557 9.911 4.984 -14.419 +ATOM 1713 H1 HOH 557 9.233 5.603 -14.150 +ATOM 1714 H2 HOH 557 10.022 4.406 -13.665 +ATOM 1715 O HOH 558 9.911 4.984 -11.317 +ATOM 1716 H1 HOH 558 10.552 5.657 -11.090 +ATOM 1717 H2 HOH 558 10.097 4.263 -10.716 +ATOM 1718 O HOH 559 9.911 4.984 -8.215 +ATOM 1719 H1 HOH 559 9.189 5.110 -7.600 +ATOM 1720 H2 HOH 559 10.577 4.518 -7.710 +ATOM 1721 O HOH 560 9.911 4.984 -5.113 +ATOM 1722 H1 HOH 560 10.464 5.488 -4.516 +ATOM 1723 H2 HOH 560 10.515 4.653 -5.778 +ATOM 1724 O HOH 561 9.911 4.984 1.091 +ATOM 1725 H1 HOH 561 10.087 4.895 0.155 +ATOM 1726 H2 HOH 561 10.572 5.602 1.402 +ATOM 1727 O HOH 562 9.911 4.984 4.193 +ATOM 1728 H1 HOH 562 9.354 4.485 4.791 +ATOM 1729 H2 HOH 562 10.491 4.330 3.803 +ATOM 1730 O HOH 563 9.911 4.984 7.295 +ATOM 1731 H1 HOH 563 10.604 5.520 7.680 +ATOM 1732 H2 HOH 563 10.249 4.735 6.435 +ATOM 1733 O HOH 564 9.911 4.984 10.397 +ATOM 1734 H1 HOH 564 9.302 4.620 9.755 +ATOM 1735 H2 HOH 564 10.636 5.325 9.874 +ATOM 1736 O HOH 565 9.911 4.984 13.499 +ATOM 1737 H1 HOH 565 9.443 4.694 14.282 +ATOM 1738 H2 HOH 565 10.823 5.059 13.779 +ATOM 1739 O HOH 566 9.911 4.984 16.601 +ATOM 1740 H1 HOH 566 9.595 4.341 17.236 +ATOM 1741 H2 HOH 566 10.014 4.489 15.789 +ATOM 1742 O HOH 567 9.911 8.086 -20.623 +ATOM 1743 H1 HOH 567 9.340 8.753 -20.243 +ATOM 1744 H2 HOH 567 10.722 8.552 -20.826 +ATOM 1745 O HOH 568 9.911 8.086 -17.521 +ATOM 1746 H1 HOH 568 10.334 8.724 -18.096 +ATOM 1747 H2 HOH 568 8.976 8.275 -17.600 +ATOM 1748 O HOH 569 9.911 8.086 -14.419 +ATOM 1749 H1 HOH 569 10.554 7.910 -15.106 +ATOM 1750 H2 HOH 569 10.212 7.571 -13.671 +ATOM 1751 O HOH 570 9.911 8.086 -11.317 +ATOM 1752 H1 HOH 570 10.438 8.576 -11.948 +ATOM 1753 H2 HOH 570 10.550 7.600 -10.796 +ATOM 1754 O HOH 571 9.911 8.086 -8.215 +ATOM 1755 H1 HOH 571 10.505 7.592 -8.780 +ATOM 1756 H2 HOH 571 9.215 8.384 -8.801 +ATOM 1757 O HOH 572 9.911 8.086 -5.113 +ATOM 1758 H1 HOH 572 10.509 8.298 -5.829 +ATOM 1759 H2 HOH 572 9.187 8.704 -5.214 +ATOM 1760 O HOH 573 9.911 8.086 1.091 +ATOM 1761 H1 HOH 573 9.279 8.561 1.631 +ATOM 1762 H2 HOH 573 9.729 7.163 1.265 +ATOM 1763 O HOH 574 9.911 8.086 4.193 +ATOM 1764 H1 HOH 574 9.329 7.330 4.269 +ATOM 1765 H2 HOH 574 9.548 8.597 3.470 +ATOM 1766 O HOH 575 9.911 8.086 7.295 +ATOM 1767 H1 HOH 575 10.190 8.921 7.670 +ATOM 1768 H2 HOH 575 10.635 7.488 7.478 +ATOM 1769 O HOH 576 9.911 8.086 10.397 +ATOM 1770 H1 HOH 576 9.068 8.218 9.964 +ATOM 1771 H2 HOH 576 10.034 7.137 10.400 +ATOM 1772 O HOH 577 9.911 8.086 13.499 +ATOM 1773 H1 HOH 577 9.300 7.710 14.132 +ATOM 1774 H2 HOH 577 9.876 9.028 13.664 +ATOM 1775 O HOH 578 9.911 8.086 16.601 +ATOM 1776 H1 HOH 578 10.444 7.335 16.862 +ATOM 1777 H2 HOH 578 9.042 7.719 16.439 +ATOM 1778 O HOH 579 9.911 11.188 -20.623 +ATOM 1779 H1 HOH 579 10.733 11.650 -20.457 +ATOM 1780 H2 HOH 579 9.439 11.751 -21.237 +ATOM 1781 O HOH 580 9.911 11.188 -17.521 +ATOM 1782 H1 HOH 580 9.251 11.694 -17.996 +ATOM 1783 H2 HOH 580 9.455 10.869 -16.743 +ATOM 1784 O HOH 581 9.911 11.188 -14.419 +ATOM 1785 H1 HOH 581 10.634 11.223 -13.793 +ATOM 1786 H2 HOH 581 9.291 10.569 -14.035 +ATOM 1787 O HOH 582 9.911 11.188 -11.317 +ATOM 1788 H1 HOH 582 10.415 10.611 -10.744 +ATOM 1789 H2 HOH 582 10.409 11.209 -12.134 +ATOM 1790 O HOH 583 9.911 11.188 -8.215 +ATOM 1791 H1 HOH 583 9.421 11.164 -7.394 +ATOM 1792 H2 HOH 583 9.252 11.383 -8.882 +ATOM 1793 O HOH 584 9.911 11.188 -5.113 +ATOM 1794 H1 HOH 584 9.899 11.932 -5.715 +ATOM 1795 H2 HOH 584 10.668 11.348 -4.549 +ATOM 1796 O HOH 585 9.911 11.188 -2.011 +ATOM 1797 H1 HOH 585 9.686 11.798 -2.713 +ATOM 1798 H2 HOH 585 9.082 11.025 -1.561 +ATOM 1799 O HOH 586 9.911 11.188 1.091 +ATOM 1800 H1 HOH 586 9.948 10.836 1.980 +ATOM 1801 H2 HOH 586 9.196 11.824 1.114 +ATOM 1802 O HOH 587 9.911 11.188 4.193 +ATOM 1803 H1 HOH 587 10.160 12.076 4.450 +ATOM 1804 H2 HOH 587 10.725 10.790 3.887 +ATOM 1805 O HOH 588 9.911 11.188 7.295 +ATOM 1806 H1 HOH 588 10.545 10.815 6.683 +ATOM 1807 H2 HOH 588 9.114 11.298 6.777 +ATOM 1808 O HOH 589 9.911 11.188 10.397 +ATOM 1809 H1 HOH 589 10.322 11.723 11.077 +ATOM 1810 H2 HOH 589 9.073 10.923 10.775 +ATOM 1811 O HOH 590 9.911 11.188 13.499 +ATOM 1812 H1 HOH 590 9.252 11.856 13.313 +ATOM 1813 H2 HOH 590 9.668 10.844 14.359 +ATOM 1814 O HOH 591 9.911 11.188 16.601 +ATOM 1815 H1 HOH 591 9.489 10.330 16.565 +ATOM 1816 H2 HOH 591 10.775 11.015 16.975 +ATOM 1817 O HOH 592 9.911 14.290 -17.521 +ATOM 1818 H1 HOH 592 9.736 14.396 -16.586 +ATOM 1819 H2 HOH 592 10.830 14.028 -17.565 +ATOM 1820 O HOH 593 9.911 14.290 -14.419 +ATOM 1821 H1 HOH 593 9.957 13.525 -14.992 +ATOM 1822 H2 HOH 593 10.745 14.289 -13.950 +ATOM 1823 O HOH 594 9.911 14.290 -11.317 +ATOM 1824 H1 HOH 594 9.275 14.889 -11.708 +ATOM 1825 H2 HOH 594 9.441 13.460 -11.236 +ATOM 1826 O HOH 595 9.911 14.290 -8.215 +ATOM 1827 H1 HOH 595 10.073 14.991 -8.846 +ATOM 1828 H2 HOH 595 9.786 14.742 -7.381 +ATOM 1829 O HOH 596 9.911 14.290 -5.113 +ATOM 1830 H1 HOH 596 9.082 14.098 -5.550 +ATOM 1831 H2 HOH 596 9.938 15.245 -5.060 +ATOM 1832 O HOH 597 9.911 14.290 -2.011 +ATOM 1833 H1 HOH 597 10.824 14.502 -1.817 +ATOM 1834 H2 HOH 597 9.591 13.861 -1.218 +ATOM 1835 O HOH 598 9.911 14.290 1.091 +ATOM 1836 H1 HOH 598 9.782 14.164 0.151 +ATOM 1837 H2 HOH 598 10.303 13.471 1.392 +ATOM 1838 O HOH 599 9.911 14.290 4.193 +ATOM 1839 H1 HOH 599 10.113 14.992 4.812 +ATOM 1840 H2 HOH 599 9.415 13.653 4.707 +ATOM 1841 O HOH 600 9.911 14.290 7.295 +ATOM 1842 H1 HOH 600 10.494 14.748 7.901 +ATOM 1843 H2 HOH 600 9.662 13.491 7.760 +ATOM 1844 O HOH 601 9.911 14.290 10.397 +ATOM 1845 H1 HOH 601 9.533 13.698 9.747 +ATOM 1846 H2 HOH 601 10.796 13.955 10.541 +ATOM 1847 O HOH 602 9.911 14.290 13.499 +ATOM 1848 H1 HOH 602 9.642 14.103 12.600 +ATOM 1849 H2 HOH 602 10.400 13.514 13.770 +ATOM 1850 O HOH 603 9.911 17.392 -17.521 +ATOM 1851 H1 HOH 603 10.675 17.950 -17.377 +ATOM 1852 H2 HOH 603 9.173 17.908 -17.196 +ATOM 1853 O HOH 604 9.911 17.392 -14.419 +ATOM 1854 H1 HOH 604 10.083 16.624 -14.963 +ATOM 1855 H2 HOH 604 9.363 17.064 -13.706 +ATOM 1856 O HOH 605 9.911 17.392 -11.317 +ATOM 1857 H1 HOH 605 9.240 17.585 -11.972 +ATOM 1858 H2 HOH 605 10.639 17.029 -11.820 +ATOM 1859 O HOH 606 9.911 17.392 -8.215 +ATOM 1860 H1 HOH 606 9.177 17.714 -8.738 +ATOM 1861 H2 HOH 606 9.605 16.558 -7.860 +ATOM 1862 O HOH 607 9.911 17.392 -5.113 +ATOM 1863 H1 HOH 607 9.342 16.890 -4.530 +ATOM 1864 H2 HOH 607 9.521 17.285 -5.980 +ATOM 1865 O HOH 608 9.911 17.392 -2.011 +ATOM 1866 H1 HOH 608 10.320 16.816 -2.656 +ATOM 1867 H2 HOH 608 10.292 18.253 -2.182 +ATOM 1868 O HOH 609 9.911 17.392 1.091 +ATOM 1869 H1 HOH 609 9.144 17.352 0.520 +ATOM 1870 H2 HOH 609 9.586 17.780 1.903 +ATOM 1871 O HOH 610 9.911 17.392 4.193 +ATOM 1872 H1 HOH 610 10.304 16.899 4.913 +ATOM 1873 H2 HOH 610 10.333 17.046 3.407 +ATOM 1874 O HOH 611 9.911 17.392 7.295 +ATOM 1875 H1 HOH 611 9.266 16.829 7.722 +ATOM 1876 H2 HOH 611 9.783 17.238 6.360 +ATOM 1877 O HOH 612 9.911 17.392 10.397 +ATOM 1878 H1 HOH 612 9.671 16.685 10.995 +ATOM 1879 H2 HOH 612 9.125 17.539 9.872 +ATOM 1880 O HOH 613 9.911 17.392 13.499 +ATOM 1881 H1 HOH 613 10.531 17.493 12.778 +ATOM 1882 H2 HOH 613 9.051 17.393 13.079 +ATOM 1883 O HOH 614 9.911 20.494 -14.419 +ATOM 1884 H1 HOH 614 10.115 20.134 -15.282 +ATOM 1885 H2 HOH 614 9.115 20.037 -14.150 +ATOM 1886 O HOH 615 9.911 20.494 -11.317 +ATOM 1887 H1 HOH 615 10.029 21.403 -11.595 +ATOM 1888 H2 HOH 615 10.687 20.302 -10.791 +ATOM 1889 O HOH 616 9.911 20.494 -8.215 +ATOM 1890 H1 HOH 616 10.270 20.993 -7.481 +ATOM 1891 H2 HOH 616 10.675 20.092 -8.629 +ATOM 1892 O HOH 617 9.911 20.494 -5.113 +ATOM 1893 H1 HOH 617 10.471 20.733 -5.851 +ATOM 1894 H2 HOH 617 9.352 19.796 -5.452 +ATOM 1895 O HOH 618 9.911 20.494 -2.011 +ATOM 1896 H1 HOH 618 10.723 20.977 -2.167 +ATOM 1897 H2 HOH 618 9.690 20.685 -1.100 +ATOM 1898 O HOH 619 9.911 20.494 1.091 +ATOM 1899 H1 HOH 619 10.526 20.520 1.824 +ATOM 1900 H2 HOH 619 9.221 19.897 1.378 +ATOM 1901 O HOH 620 9.911 20.494 4.193 +ATOM 1902 H1 HOH 620 9.574 19.605 4.301 +ATOM 1903 H2 HOH 620 9.332 20.893 3.543 +ATOM 1904 O HOH 621 9.911 20.494 7.295 +ATOM 1905 H1 HOH 621 10.163 19.855 6.629 +ATOM 1906 H2 HOH 621 9.074 20.174 7.631 +ATOM 1907 O HOH 622 9.911 20.494 10.397 +ATOM 1908 H1 HOH 622 10.468 20.364 11.164 +ATOM 1909 H2 HOH 622 10.402 20.102 9.675 +ATOM 1910 O HOH 623 9.911 23.596 -8.215 +ATOM 1911 H1 HOH 623 9.313 23.137 -8.805 +ATOM 1912 H2 HOH 623 9.932 23.055 -7.426 +ATOM 1913 O HOH 624 9.911 23.596 -5.113 +ATOM 1914 H1 HOH 624 9.876 23.966 -4.231 +ATOM 1915 H2 HOH 624 8.994 23.519 -5.377 +ATOM 1916 O HOH 625 9.911 23.596 -2.011 +ATOM 1917 H1 HOH 625 10.078 24.074 -2.823 +ATOM 1918 H2 HOH 625 10.777 23.319 -1.714 +ATOM 1919 O HOH 626 9.911 23.596 1.091 +ATOM 1920 H1 HOH 626 9.410 24.134 0.478 +ATOM 1921 H2 HOH 626 10.480 24.217 1.546 +ATOM 1922 O HOH 627 9.911 23.596 4.193 +ATOM 1923 H1 HOH 627 9.290 23.058 4.683 +ATOM 1924 H2 HOH 627 9.538 24.477 4.219 +ATOM 1925 O HOH 628 13.013 -13.628 -8.215 +ATOM 1926 H1 HOH 628 13.667 -13.717 -8.908 +ATOM 1927 H2 HOH 628 12.452 -12.909 -8.505 +ATOM 1928 O HOH 629 13.013 -13.628 -5.113 +ATOM 1929 H1 HOH 629 13.507 -14.079 -5.798 +ATOM 1930 H2 HOH 629 13.683 -13.268 -4.533 +ATOM 1931 O HOH 630 13.013 -13.628 -2.011 +ATOM 1932 H1 HOH 630 12.956 -13.665 -2.966 +ATOM 1933 H2 HOH 630 13.952 -13.637 -1.826 +ATOM 1934 O HOH 631 13.013 -13.628 1.091 +ATOM 1935 H1 HOH 631 13.871 -13.337 0.782 +ATOM 1936 H2 HOH 631 12.482 -12.832 1.111 +ATOM 1937 O HOH 632 13.013 -13.628 4.193 +ATOM 1938 H1 HOH 632 13.475 -13.388 4.996 +ATOM 1939 H2 HOH 632 12.604 -12.815 3.899 +ATOM 1940 O HOH 633 13.013 -10.526 -11.317 +ATOM 1941 H1 HOH 633 12.071 -10.636 -11.189 +ATOM 1942 H2 HOH 633 13.383 -11.389 -11.131 +ATOM 1943 O HOH 634 13.013 -10.526 -8.215 +ATOM 1944 H1 HOH 634 12.652 -9.888 -7.601 +ATOM 1945 H2 HOH 634 13.847 -10.148 -8.492 +ATOM 1946 O HOH 635 13.013 -10.526 -5.113 +ATOM 1947 H1 HOH 635 12.335 -11.009 -4.641 +ATOM 1948 H2 HOH 635 12.784 -10.632 -6.036 +ATOM 1949 O HOH 636 13.013 -10.526 -2.011 +ATOM 1950 H1 HOH 636 13.702 -10.631 -2.667 +ATOM 1951 H2 HOH 636 13.030 -11.343 -1.512 +ATOM 1952 O HOH 637 13.013 -10.526 1.091 +ATOM 1953 H1 HOH 637 13.597 -11.056 0.548 +ATOM 1954 H2 HOH 637 13.552 -9.788 1.373 +ATOM 1955 O HOH 638 13.013 -10.526 4.193 +ATOM 1956 H1 HOH 638 12.756 -11.020 4.972 +ATOM 1957 H2 HOH 638 12.494 -10.907 3.485 +ATOM 1958 O HOH 639 13.013 -10.526 7.295 +ATOM 1959 H1 HOH 639 12.284 -10.945 6.839 +ATOM 1960 H2 HOH 639 13.771 -10.685 6.733 +ATOM 1961 O HOH 640 13.013 -7.424 -14.419 +ATOM 1962 H1 HOH 640 13.493 -7.227 -13.615 +ATOM 1963 H2 HOH 640 13.662 -7.326 -15.116 +ATOM 1964 O HOH 641 13.013 -7.424 -11.317 +ATOM 1965 H1 HOH 641 13.800 -7.519 -11.854 +ATOM 1966 H2 HOH 641 12.331 -7.881 -11.809 +ATOM 1967 O HOH 642 13.013 -7.424 -8.215 +ATOM 1968 H1 HOH 642 12.865 -8.142 -8.831 +ATOM 1969 H2 HOH 642 13.962 -7.299 -8.217 +ATOM 1970 O HOH 643 13.013 -7.424 -5.113 +ATOM 1971 H1 HOH 643 12.816 -7.570 -6.038 +ATOM 1972 H2 HOH 643 12.217 -7.689 -4.653 +ATOM 1973 O HOH 644 13.013 -7.424 -2.011 +ATOM 1974 H1 HOH 644 13.535 -7.286 -2.801 +ATOM 1975 H2 HOH 644 13.573 -7.120 -1.297 +ATOM 1976 O HOH 645 13.013 -7.424 1.091 +ATOM 1977 H1 HOH 645 13.557 -7.175 0.344 +ATOM 1978 H2 HOH 645 12.588 -6.610 1.360 +ATOM 1979 O HOH 646 13.013 -7.424 4.193 +ATOM 1980 H1 HOH 646 13.865 -7.591 4.596 +ATOM 1981 H2 HOH 646 12.534 -8.247 4.296 +ATOM 1982 O HOH 647 13.013 -7.424 7.295 +ATOM 1983 H1 HOH 647 13.772 -7.008 6.887 +ATOM 1984 H2 HOH 647 12.402 -7.571 6.573 +ATOM 1985 O HOH 648 13.013 -7.424 10.397 +ATOM 1986 H1 HOH 648 13.580 -6.799 10.848 +ATOM 1987 H2 HOH 648 12.197 -7.413 10.897 +ATOM 1988 O HOH 649 13.013 -4.322 -17.521 +ATOM 1989 H1 HOH 649 13.371 -5.060 -18.016 +ATOM 1990 H2 HOH 649 13.314 -3.547 -17.996 +ATOM 1991 O HOH 650 13.013 -4.322 -14.419 +ATOM 1992 H1 HOH 650 13.409 -4.484 -13.563 +ATOM 1993 H2 HOH 650 12.621 -3.452 -14.342 +ATOM 1994 O HOH 651 13.013 -4.322 -11.317 +ATOM 1995 H1 HOH 651 12.642 -5.128 -10.958 +ATOM 1996 H2 HOH 651 12.504 -3.621 -10.910 +ATOM 1997 O HOH 652 13.013 -4.322 -8.215 +ATOM 1998 H1 HOH 652 13.369 -3.524 -7.825 +ATOM 1999 H2 HOH 652 12.785 -4.874 -7.467 +ATOM 2000 O HOH 653 13.013 -4.322 -5.113 +ATOM 2001 H1 HOH 653 12.909 -4.050 -4.202 +ATOM 2002 H2 HOH 653 13.697 -3.749 -5.458 +ATOM 2003 O HOH 654 13.013 -4.322 -2.011 +ATOM 2004 H1 HOH 654 13.303 -5.232 -2.080 +ATOM 2005 H2 HOH 654 12.307 -4.344 -1.365 +ATOM 2006 O HOH 655 13.013 -4.322 1.091 +ATOM 2007 H1 HOH 655 13.618 -3.830 0.537 +ATOM 2008 H2 HOH 655 13.374 -5.208 1.112 +ATOM 2009 O HOH 656 13.013 -4.322 4.193 +ATOM 2010 H1 HOH 656 12.748 -3.891 5.005 +ATOM 2011 H2 HOH 656 12.995 -5.256 4.401 +ATOM 2012 O HOH 657 13.013 -4.322 7.295 +ATOM 2013 H1 HOH 657 12.259 -3.839 7.632 +ATOM 2014 H2 HOH 657 12.712 -5.229 7.242 +ATOM 2015 O HOH 658 13.013 -4.322 10.397 +ATOM 2016 H1 HOH 658 13.059 -3.624 11.050 +ATOM 2017 H2 HOH 658 13.914 -4.633 10.314 +ATOM 2018 O HOH 659 13.013 -4.322 13.499 +ATOM 2019 H1 HOH 659 13.578 -4.299 12.727 +ATOM 2020 H2 HOH 659 12.479 -3.531 13.430 +ATOM 2021 O HOH 660 13.013 -1.220 -20.623 +ATOM 2022 H1 HOH 660 13.085 -0.990 -19.697 +ATOM 2023 H2 HOH 660 12.271 -0.707 -20.941 +ATOM 2024 O HOH 661 13.013 -1.220 -17.521 +ATOM 2025 H1 HOH 661 12.299 -0.627 -17.287 +ATOM 2026 H2 HOH 661 12.860 -1.427 -18.443 +ATOM 2027 O HOH 662 13.013 -1.220 -14.419 +ATOM 2028 H1 HOH 662 13.888 -0.919 -14.174 +ATOM 2029 H2 HOH 662 12.442 -0.889 -13.726 +ATOM 2030 O HOH 663 13.013 -1.220 -11.317 +ATOM 2031 H1 HOH 663 13.740 -0.649 -11.564 +ATOM 2032 H2 HOH 663 12.600 -0.776 -10.577 +ATOM 2033 O HOH 664 13.013 -1.220 -8.215 +ATOM 2034 H1 HOH 664 12.324 -1.612 -7.679 +ATOM 2035 H2 HOH 664 12.821 -1.513 -9.106 +ATOM 2036 O HOH 665 13.013 -1.220 -5.113 +ATOM 2037 H1 HOH 665 12.857 -1.923 -4.483 +ATOM 2038 H2 HOH 665 12.451 -1.436 -5.857 +ATOM 2039 O HOH 666 13.013 -1.220 -2.011 +ATOM 2040 H1 HOH 666 12.798 -0.289 -1.953 +ATOM 2041 H2 HOH 666 13.698 -1.267 -2.678 +ATOM 2042 O HOH 667 13.013 -1.220 1.091 +ATOM 2043 H1 HOH 667 12.702 -2.042 0.711 +ATOM 2044 H2 HOH 667 12.260 -0.632 1.038 +ATOM 2045 O HOH 668 13.013 -1.220 4.193 +ATOM 2046 H1 HOH 668 13.532 -0.447 4.412 +ATOM 2047 H2 HOH 668 12.363 -0.903 3.567 +ATOM 2048 O HOH 669 13.013 -1.220 7.295 +ATOM 2049 H1 HOH 669 13.673 -1.780 6.887 +ATOM 2050 H2 HOH 669 13.456 -0.841 8.054 +ATOM 2051 O HOH 670 13.013 -1.220 10.397 +ATOM 2052 H1 HOH 670 12.504 -0.472 10.709 +ATOM 2053 H2 HOH 670 12.887 -1.892 11.067 +ATOM 2054 O HOH 671 13.013 -1.220 13.499 +ATOM 2055 H1 HOH 671 13.662 -1.863 13.786 +ATOM 2056 H2 HOH 671 12.588 -1.628 12.745 +ATOM 2057 O HOH 672 13.013 -1.220 16.601 +ATOM 2058 H1 HOH 672 13.659 -0.532 16.760 +ATOM 2059 H2 HOH 672 13.034 -1.756 17.394 +ATOM 2060 O HOH 673 13.013 1.882 -20.623 +ATOM 2061 H1 HOH 673 13.537 2.117 -21.389 +ATOM 2062 H2 HOH 673 13.412 1.075 -20.298 +ATOM 2063 O HOH 674 13.013 1.882 -17.521 +ATOM 2064 H1 HOH 674 12.461 1.842 -16.740 +ATOM 2065 H2 HOH 674 12.404 1.768 -18.251 +ATOM 2066 O HOH 675 13.013 1.882 -14.419 +ATOM 2067 H1 HOH 675 13.614 1.901 -15.164 +ATOM 2068 H2 HOH 675 13.130 1.012 -14.038 +ATOM 2069 O HOH 676 13.013 1.882 -11.317 +ATOM 2070 H1 HOH 676 12.178 1.477 -11.549 +ATOM 2071 H2 HOH 676 13.611 1.614 -12.015 +ATOM 2072 O HOH 677 13.013 1.882 -8.215 +ATOM 2073 H1 HOH 677 13.462 1.360 -7.550 +ATOM 2074 H2 HOH 677 13.663 2.528 -8.491 +ATOM 2075 O HOH 678 13.013 1.882 -5.113 +ATOM 2076 H1 HOH 678 12.395 2.050 -4.402 +ATOM 2077 H2 HOH 678 13.746 1.432 -4.693 +ATOM 2078 O HOH 679 13.013 1.882 4.193 +ATOM 2079 H1 HOH 679 13.700 1.432 3.702 +ATOM 2080 H2 HOH 679 13.412 2.710 4.459 +ATOM 2081 O HOH 680 13.013 1.882 7.295 +ATOM 2082 H1 HOH 680 13.765 1.387 6.970 +ATOM 2083 H2 HOH 680 13.174 1.972 8.234 +ATOM 2084 O HOH 681 13.013 1.882 10.397 +ATOM 2085 H1 HOH 681 12.692 2.462 9.707 +ATOM 2086 H2 HOH 681 12.546 2.164 11.184 +ATOM 2087 O HOH 682 13.013 1.882 13.499 +ATOM 2088 H1 HOH 682 12.866 1.203 14.158 +ATOM 2089 H2 HOH 682 13.580 2.519 13.933 +ATOM 2090 O HOH 683 13.013 1.882 16.601 +ATOM 2091 H1 HOH 683 13.530 2.679 16.486 +ATOM 2092 H2 HOH 683 12.781 1.879 17.530 +ATOM 2093 O HOH 684 13.013 4.984 -20.623 +ATOM 2094 H1 HOH 684 12.813 5.911 -20.497 +ATOM 2095 H2 HOH 684 13.697 4.975 -21.292 +ATOM 2096 O HOH 685 13.013 4.984 -17.521 +ATOM 2097 H1 HOH 685 12.175 5.191 -17.934 +ATOM 2098 H2 HOH 685 13.657 5.480 -18.026 +ATOM 2099 O HOH 686 13.013 4.984 -14.419 +ATOM 2100 H1 HOH 686 13.894 4.618 -14.343 +ATOM 2101 H2 HOH 686 13.086 5.642 -15.110 +ATOM 2102 O HOH 687 13.013 4.984 -11.317 +ATOM 2103 H1 HOH 687 13.575 4.567 -11.970 +ATOM 2104 H2 HOH 687 13.396 5.852 -11.190 +ATOM 2105 O HOH 688 13.013 4.984 -8.215 +ATOM 2106 H1 HOH 688 13.102 4.922 -7.264 +ATOM 2107 H2 HOH 688 12.115 5.286 -8.353 +ATOM 2108 O HOH 689 13.013 4.984 -5.113 +ATOM 2109 H1 HOH 689 13.728 5.530 -5.441 +ATOM 2110 H2 HOH 689 12.613 5.505 -4.417 +ATOM 2111 O HOH 690 13.013 4.984 4.193 +ATOM 2112 H1 HOH 690 13.743 4.427 3.923 +ATOM 2113 H2 HOH 690 12.940 4.843 5.137 +ATOM 2114 O HOH 691 13.013 4.984 7.295 +ATOM 2115 H1 HOH 691 13.564 4.952 6.514 +ATOM 2116 H2 HOH 691 13.538 5.457 7.940 +ATOM 2117 O HOH 692 13.013 4.984 10.397 +ATOM 2118 H1 HOH 692 13.586 5.312 11.091 +ATOM 2119 H2 HOH 692 13.554 4.359 9.915 +ATOM 2120 O HOH 693 13.013 4.984 13.499 +ATOM 2121 H1 HOH 693 13.691 4.310 13.459 +ATOM 2122 H2 HOH 693 13.377 5.720 13.007 +ATOM 2123 O HOH 694 13.013 4.984 16.601 +ATOM 2124 H1 HOH 694 12.306 4.431 16.269 +ATOM 2125 H2 HOH 694 13.255 4.588 17.439 +ATOM 2126 O HOH 695 13.013 8.086 -20.623 +ATOM 2127 H1 HOH 695 12.969 7.130 -20.633 +ATOM 2128 H2 HOH 695 13.551 8.309 -21.383 +ATOM 2129 O HOH 696 13.013 8.086 -17.521 +ATOM 2130 H1 HOH 696 12.726 8.982 -17.348 +ATOM 2131 H2 HOH 696 13.924 8.066 -17.229 +ATOM 2132 O HOH 697 13.013 8.086 -14.419 +ATOM 2133 H1 HOH 697 12.303 7.887 -15.029 +ATOM 2134 H2 HOH 697 13.143 9.031 -14.503 +ATOM 2135 O HOH 698 13.013 8.086 -11.317 +ATOM 2136 H1 HOH 698 12.999 7.461 -12.042 +ATOM 2137 H2 HOH 698 13.222 7.556 -10.548 +ATOM 2138 O HOH 699 13.013 8.086 -8.215 +ATOM 2139 H1 HOH 699 12.077 7.890 -8.189 +ATOM 2140 H2 HOH 699 13.065 8.954 -8.614 +ATOM 2141 O HOH 700 13.013 8.086 -5.113 +ATOM 2142 H1 HOH 700 12.102 7.918 -4.874 +ATOM 2143 H2 HOH 700 13.524 7.636 -4.441 +ATOM 2144 O HOH 701 13.013 8.086 1.091 +ATOM 2145 H1 HOH 701 12.711 7.411 1.698 +ATOM 2146 H2 HOH 701 13.176 7.618 0.272 +ATOM 2147 O HOH 702 13.013 8.086 4.193 +ATOM 2148 H1 HOH 702 13.735 8.267 3.592 +ATOM 2149 H2 HOH 702 12.229 8.132 3.646 +ATOM 2150 O HOH 703 13.013 8.086 7.295 +ATOM 2151 H1 HOH 703 12.549 7.307 6.990 +ATOM 2152 H2 HOH 703 13.347 7.844 8.159 +ATOM 2153 O HOH 704 13.013 8.086 10.397 +ATOM 2154 H1 HOH 704 12.411 8.499 9.778 +ATOM 2155 H2 HOH 704 12.707 7.182 10.463 +ATOM 2156 O HOH 705 13.013 8.086 13.499 +ATOM 2157 H1 HOH 705 13.680 7.450 13.240 +ATOM 2158 H2 HOH 705 13.101 8.798 12.866 +ATOM 2159 O HOH 706 13.013 8.086 16.601 +ATOM 2160 H1 HOH 706 12.920 8.610 15.806 +ATOM 2161 H2 HOH 706 12.519 8.568 17.265 +ATOM 2162 O HOH 707 13.013 11.188 -20.623 +ATOM 2163 H1 HOH 707 13.539 11.516 -21.352 +ATOM 2164 H2 HOH 707 13.355 10.310 -20.457 +ATOM 2165 O HOH 708 13.013 11.188 -17.521 +ATOM 2166 H1 HOH 708 12.619 10.537 -16.942 +ATOM 2167 H2 HOH 708 12.379 11.293 -18.230 +ATOM 2168 O HOH 709 13.013 11.188 -14.419 +ATOM 2169 H1 HOH 709 13.259 11.511 -13.552 +ATOM 2170 H2 HOH 709 12.146 11.561 -14.577 +ATOM 2171 O HOH 710 13.013 11.188 -11.317 +ATOM 2172 H1 HOH 710 12.610 11.710 -12.011 +ATOM 2173 H2 HOH 710 13.954 11.305 -11.445 +ATOM 2174 O HOH 711 13.013 11.188 -8.215 +ATOM 2175 H1 HOH 711 12.407 11.926 -8.155 +ATOM 2176 H2 HOH 711 13.632 11.326 -7.498 +ATOM 2177 O HOH 712 13.013 11.188 -5.113 +ATOM 2178 H1 HOH 712 12.462 10.767 -4.454 +ATOM 2179 H2 HOH 712 13.091 10.538 -5.811 +ATOM 2180 O HOH 713 13.013 11.188 -2.011 +ATOM 2181 H1 HOH 713 12.685 10.557 -1.371 +ATOM 2182 H2 HOH 713 13.852 11.478 -1.654 +ATOM 2183 O HOH 714 13.013 11.188 1.091 +ATOM 2184 H1 HOH 714 13.130 12.132 0.984 +ATOM 2185 H2 HOH 714 13.476 10.804 0.347 +ATOM 2186 O HOH 715 13.013 11.188 4.193 +ATOM 2187 H1 HOH 715 13.558 11.766 3.659 +ATOM 2188 H2 HOH 715 13.076 10.335 3.765 +ATOM 2189 O HOH 716 13.013 11.188 7.295 +ATOM 2190 H1 HOH 716 13.366 11.771 6.623 +ATOM 2191 H2 HOH 716 12.879 11.753 8.056 +ATOM 2192 O HOH 717 13.013 11.188 10.397 +ATOM 2193 H1 HOH 717 12.967 11.082 11.347 +ATOM 2194 H2 HOH 717 12.722 12.087 10.242 +ATOM 2195 O HOH 718 13.013 11.188 13.499 +ATOM 2196 H1 HOH 718 13.767 11.756 13.660 +ATOM 2197 H2 HOH 718 12.294 11.603 13.976 +ATOM 2198 O HOH 719 13.013 11.188 16.601 +ATOM 2199 H1 HOH 719 13.086 12.129 16.445 +ATOM 2200 H2 HOH 719 12.734 11.117 17.514 +ATOM 2201 O HOH 720 13.013 14.290 -17.521 +ATOM 2202 H1 HOH 720 13.484 15.020 -17.922 +ATOM 2203 H2 HOH 720 12.679 14.644 -16.697 +ATOM 2204 O HOH 721 13.013 14.290 -14.419 +ATOM 2205 H1 HOH 721 12.448 14.763 -13.809 +ATOM 2206 H2 HOH 721 13.624 13.812 -13.859 +ATOM 2207 O HOH 722 13.013 14.290 -11.317 +ATOM 2208 H1 HOH 722 12.280 14.904 -11.357 +ATOM 2209 H2 HOH 722 12.639 13.495 -10.938 +ATOM 2210 O HOH 723 13.013 14.290 -8.215 +ATOM 2211 H1 HOH 723 13.210 14.967 -7.568 +ATOM 2212 H2 HOH 723 12.205 13.885 -7.901 +ATOM 2213 O HOH 724 13.013 14.290 -5.113 +ATOM 2214 H1 HOH 724 13.540 14.723 -5.785 +ATOM 2215 H2 HOH 724 13.646 13.792 -4.596 +ATOM 2216 O HOH 725 13.013 14.290 -2.011 +ATOM 2217 H1 HOH 725 12.143 14.591 -1.748 +ATOM 2218 H2 HOH 725 13.580 15.051 -1.882 +ATOM 2219 O HOH 726 13.013 14.290 1.091 +ATOM 2220 H1 HOH 726 12.608 13.502 0.730 +ATOM 2221 H2 HOH 726 13.317 14.776 0.325 +ATOM 2222 O HOH 727 13.013 14.290 4.193 +ATOM 2223 H1 HOH 727 13.134 14.595 5.092 +ATOM 2224 H2 HOH 727 13.229 13.358 4.225 +ATOM 2225 O HOH 728 13.013 14.290 7.295 +ATOM 2226 H1 HOH 728 12.756 14.249 6.374 +ATOM 2227 H2 HOH 728 12.187 14.368 7.772 +ATOM 2228 O HOH 729 13.013 14.290 10.397 +ATOM 2229 H1 HOH 729 13.689 13.851 9.881 +ATOM 2230 H2 HOH 729 13.496 14.751 11.083 +ATOM 2231 O HOH 730 13.013 14.290 13.499 +ATOM 2232 H1 HOH 730 12.858 13.395 13.800 +ATOM 2233 H2 HOH 730 12.323 14.451 12.856 +ATOM 2234 O HOH 731 13.013 17.392 -14.419 +ATOM 2235 H1 HOH 731 13.860 17.790 -14.219 +ATOM 2236 H2 HOH 731 12.377 17.932 -13.951 +ATOM 2237 O HOH 732 13.013 17.392 -11.317 +ATOM 2238 H1 HOH 732 13.670 16.866 -11.773 +ATOM 2239 H2 HOH 732 12.537 16.765 -10.773 +ATOM 2240 O HOH 733 13.013 17.392 -8.215 +ATOM 2241 H1 HOH 733 12.979 18.327 -8.011 +ATOM 2242 H2 HOH 733 13.863 17.105 -7.882 +ATOM 2243 O HOH 734 13.013 17.392 -5.113 +ATOM 2244 H1 HOH 734 13.569 16.684 -5.438 +ATOM 2245 H2 HOH 734 12.187 17.283 -5.583 +ATOM 2246 O HOH 735 13.013 17.392 -2.011 +ATOM 2247 H1 HOH 735 13.387 17.870 -1.271 +ATOM 2248 H2 HOH 735 12.153 17.790 -2.142 +ATOM 2249 O HOH 736 13.013 17.392 1.091 +ATOM 2250 H1 HOH 736 13.034 16.685 0.446 +ATOM 2251 H2 HOH 736 13.876 17.367 1.504 +ATOM 2252 O HOH 737 13.013 17.392 4.193 +ATOM 2253 H1 HOH 737 12.616 16.552 4.423 +ATOM 2254 H2 HOH 737 12.286 17.919 3.862 +ATOM 2255 O HOH 738 13.013 17.392 7.295 +ATOM 2256 H1 HOH 738 12.992 16.702 7.958 +ATOM 2257 H2 HOH 738 12.610 18.148 7.723 +ATOM 2258 O HOH 739 13.013 17.392 10.397 +ATOM 2259 H1 HOH 739 12.409 18.109 10.203 +ATOM 2260 H2 HOH 739 13.649 17.414 9.682 +ATOM 2261 O HOH 740 13.013 20.494 -11.317 +ATOM 2262 H1 HOH 740 13.828 20.001 -11.406 +ATOM 2263 H2 HOH 740 12.940 20.670 -10.379 +ATOM 2264 O HOH 741 13.013 20.494 -8.215 +ATOM 2265 H1 HOH 741 12.601 19.741 -7.793 +ATOM 2266 H2 HOH 741 12.283 21.065 -8.454 +ATOM 2267 O HOH 742 13.013 20.494 -5.113 +ATOM 2268 H1 HOH 742 13.313 21.131 -4.465 +ATOM 2269 H2 HOH 742 12.188 20.162 -4.760 +ATOM 2270 O HOH 743 13.013 20.494 -2.011 +ATOM 2271 H1 HOH 743 12.129 20.841 -2.132 +ATOM 2272 H2 HOH 743 12.885 19.665 -1.550 +ATOM 2273 O HOH 744 13.013 20.494 1.091 +ATOM 2274 H1 HOH 744 12.646 20.581 0.211 +ATOM 2275 H2 HOH 744 12.572 21.173 1.602 +ATOM 2276 O HOH 745 13.013 20.494 4.193 +ATOM 2277 H1 HOH 745 13.391 21.368 4.094 +ATOM 2278 H2 HOH 745 12.317 20.606 4.841 +ATOM 2279 O HOH 746 13.013 20.494 7.295 +ATOM 2280 H1 HOH 746 12.451 21.067 6.773 +ATOM 2281 H2 HOH 746 12.484 20.271 8.061 +ATOM 2282 O HOH 747 13.013 23.596 -8.215 +ATOM 2283 H1 HOH 747 12.986 23.868 -9.132 +ATOM 2284 H2 HOH 747 12.094 23.523 -7.959 +ATOM 2285 O HOH 748 13.013 23.596 -5.113 +ATOM 2286 H1 HOH 748 13.112 23.246 -5.998 +ATOM 2287 H2 HOH 748 12.991 22.823 -4.550 +ATOM 2288 O HOH 749 13.013 23.596 -2.011 +ATOM 2289 H1 HOH 749 13.169 24.253 -2.690 +ATOM 2290 H2 HOH 749 12.161 23.829 -1.643 +ATOM 2291 O HOH 750 13.013 23.596 1.091 +ATOM 2292 H1 HOH 750 13.356 24.146 1.795 +ATOM 2293 H2 HOH 750 13.354 23.993 0.289 +ATOM 2294 O HOH 751 13.013 23.596 4.193 +ATOM 2295 H1 HOH 751 12.363 23.345 3.537 +ATOM 2296 H2 HOH 751 13.144 22.806 4.716 +ATOM 2297 O HOH 752 16.115 -13.628 -5.113 +ATOM 2298 H1 HOH 752 15.357 -13.065 -4.959 +ATOM 2299 H2 HOH 752 16.436 -13.369 -5.977 +ATOM 2300 O HOH 753 16.115 -13.628 -2.011 +ATOM 2301 H1 HOH 753 15.291 -14.088 -2.169 +ATOM 2302 H2 HOH 753 16.329 -13.826 -1.099 +ATOM 2303 O HOH 754 16.115 -13.628 1.091 +ATOM 2304 H1 HOH 754 15.371 -13.437 1.662 +ATOM 2305 H2 HOH 754 16.857 -13.195 1.512 +ATOM 2306 O HOH 755 16.115 -10.526 -11.317 +ATOM 2307 H1 HOH 755 16.914 -10.676 -10.811 +ATOM 2308 H2 HOH 755 15.572 -9.977 -10.752 +ATOM 2309 O HOH 756 16.115 -10.526 -8.215 +ATOM 2310 H1 HOH 756 15.809 -9.620 -8.217 +ATOM 2311 H2 HOH 756 15.499 -10.987 -7.646 +ATOM 2312 O HOH 757 16.115 -10.526 -5.113 +ATOM 2313 H1 HOH 757 15.225 -10.569 -4.765 +ATOM 2314 H2 HOH 757 16.570 -9.913 -4.535 +ATOM 2315 O HOH 758 16.115 -10.526 -2.011 +ATOM 2316 H1 HOH 758 16.755 -10.024 -2.515 +ATOM 2317 H2 HOH 758 16.642 -11.034 -1.393 +ATOM 2318 O HOH 759 16.115 -10.526 1.091 +ATOM 2319 H1 HOH 759 16.610 -9.725 1.261 +ATOM 2320 H2 HOH 759 16.663 -11.226 1.447 +ATOM 2321 O HOH 760 16.115 -10.526 4.193 +ATOM 2322 H1 HOH 760 16.664 -9.943 3.669 +ATOM 2323 H2 HOH 760 16.386 -11.407 3.934 +ATOM 2324 O HOH 761 16.115 -10.526 7.295 +ATOM 2325 H1 HOH 761 16.261 -11.409 7.636 +ATOM 2326 H2 HOH 761 15.774 -10.034 8.042 +ATOM 2327 O HOH 762 16.115 -7.424 -14.419 +ATOM 2328 H1 HOH 762 15.342 -6.894 -14.225 +ATOM 2329 H2 HOH 762 16.575 -7.493 -13.583 +ATOM 2330 O HOH 763 16.115 -7.424 -11.317 +ATOM 2331 H1 HOH 763 16.429 -6.525 -11.415 +ATOM 2332 H2 HOH 763 16.067 -7.560 -10.371 +ATOM 2333 O HOH 764 16.115 -7.424 -8.215 +ATOM 2334 H1 HOH 764 15.535 -7.230 -7.479 +ATOM 2335 H2 HOH 764 15.849 -6.810 -8.899 +ATOM 2336 O HOH 765 16.115 -7.424 -5.113 +ATOM 2337 H1 HOH 765 15.548 -7.489 -5.882 +ATOM 2338 H2 HOH 765 16.023 -8.270 -4.675 +ATOM 2339 O HOH 766 16.115 -7.424 -2.011 +ATOM 2340 H1 HOH 766 15.785 -8.002 -1.323 +ATOM 2341 H2 HOH 766 16.146 -6.559 -1.603 +ATOM 2342 O HOH 767 16.115 -7.424 1.091 +ATOM 2343 H1 HOH 767 15.237 -7.276 0.740 +ATOM 2344 H2 HOH 767 15.971 -7.668 2.005 +ATOM 2345 O HOH 768 16.115 -7.424 4.193 +ATOM 2346 H1 HOH 768 16.632 -8.230 4.194 +ATOM 2347 H2 HOH 768 16.160 -7.109 5.095 +ATOM 2348 O HOH 769 16.115 -7.424 7.295 +ATOM 2349 H1 HOH 769 15.698 -6.728 6.788 +ATOM 2350 H2 HOH 769 16.888 -7.664 6.784 +ATOM 2351 O HOH 770 16.115 -7.424 10.397 +ATOM 2352 H1 HOH 770 17.051 -7.524 10.568 +ATOM 2353 H2 HOH 770 15.891 -8.173 9.845 +ATOM 2354 O HOH 771 16.115 -4.322 -17.521 +ATOM 2355 H1 HOH 771 16.289 -3.672 -18.202 +ATOM 2356 H2 HOH 771 16.592 -5.101 -17.806 +ATOM 2357 O HOH 772 16.115 -4.322 -14.419 +ATOM 2358 H1 HOH 772 16.707 -5.074 -14.429 +ATOM 2359 H2 HOH 772 15.924 -4.156 -15.342 +ATOM 2360 O HOH 773 16.115 -4.322 -11.317 +ATOM 2361 H1 HOH 773 16.596 -5.004 -11.786 +ATOM 2362 H2 HOH 773 15.861 -3.697 -11.996 +ATOM 2363 O HOH 774 16.115 -4.322 -8.215 +ATOM 2364 H1 HOH 774 15.349 -4.273 -7.644 +ATOM 2365 H2 HOH 774 15.893 -3.767 -8.962 +ATOM 2366 O HOH 775 16.115 -4.322 -5.113 +ATOM 2367 H1 HOH 775 16.676 -3.575 -5.321 +ATOM 2368 H2 HOH 775 16.636 -4.853 -4.510 +ATOM 2369 O HOH 776 16.115 -4.322 -2.011 +ATOM 2370 H1 HOH 776 15.893 -3.495 -1.585 +ATOM 2371 H2 HOH 776 16.472 -4.066 -2.861 +ATOM 2372 O HOH 777 16.115 -4.322 1.091 +ATOM 2373 H1 HOH 777 15.543 -4.520 1.832 +ATOM 2374 H2 HOH 777 16.085 -5.109 0.548 +ATOM 2375 O HOH 778 16.115 -4.322 4.193 +ATOM 2376 H1 HOH 778 16.752 -4.878 3.745 +ATOM 2377 H2 HOH 778 15.322 -4.392 3.663 +ATOM 2378 O HOH 779 16.115 -4.322 7.295 +ATOM 2379 H1 HOH 779 16.693 -3.750 7.800 +ATOM 2380 H2 HOH 779 15.235 -4.103 7.600 +ATOM 2381 O HOH 780 16.115 -4.322 10.397 +ATOM 2382 H1 HOH 780 16.830 -3.849 9.972 +ATOM 2383 H2 HOH 780 15.539 -4.583 9.679 +ATOM 2384 O HOH 781 16.115 -4.322 13.499 +ATOM 2385 H1 HOH 781 15.635 -3.741 12.910 +ATOM 2386 H2 HOH 781 16.817 -4.685 12.959 +ATOM 2387 O HOH 782 16.115 -1.220 -17.521 +ATOM 2388 H1 HOH 782 15.641 -2.013 -17.770 +ATOM 2389 H2 HOH 782 15.882 -1.078 -16.604 +ATOM 2390 O HOH 783 16.115 -1.220 -14.419 +ATOM 2391 H1 HOH 783 15.562 -1.341 -15.191 +ATOM 2392 H2 HOH 783 16.785 -1.899 -14.495 +ATOM 2393 O HOH 784 16.115 -1.220 -11.317 +ATOM 2394 H1 HOH 784 16.301 -1.656 -12.149 +ATOM 2395 H2 HOH 784 16.071 -1.931 -10.679 +ATOM 2396 O HOH 785 16.115 -1.220 -8.215 +ATOM 2397 H1 HOH 785 15.342 -0.662 -8.296 +ATOM 2398 H2 HOH 785 16.109 -1.755 -9.008 +ATOM 2399 O HOH 786 16.115 -1.220 -5.113 +ATOM 2400 H1 HOH 786 16.786 -1.128 -4.437 +ATOM 2401 H2 HOH 786 16.480 -0.772 -5.876 +ATOM 2402 O HOH 787 16.115 -1.220 -2.011 +ATOM 2403 H1 HOH 787 16.295 -2.083 -1.637 +ATOM 2404 H2 HOH 787 16.632 -0.616 -1.479 +ATOM 2405 O HOH 788 16.115 -1.220 1.091 +ATOM 2406 H1 HOH 788 15.715 -0.617 0.465 +ATOM 2407 H2 HOH 788 15.412 -1.431 1.705 +ATOM 2408 O HOH 789 16.115 -1.220 4.193 +ATOM 2409 H1 HOH 789 16.816 -0.689 3.815 +ATOM 2410 H2 HOH 789 15.731 -0.664 4.871 +ATOM 2411 O HOH 790 16.115 -1.220 7.295 +ATOM 2412 H1 HOH 790 15.966 -2.141 7.081 +ATOM 2413 H2 HOH 790 15.326 -0.772 6.991 +ATOM 2414 O HOH 791 16.115 -1.220 10.397 +ATOM 2415 H1 HOH 791 15.306 -1.657 10.133 +ATOM 2416 H2 HOH 791 16.285 -0.586 9.701 +ATOM 2417 O HOH 792 16.115 -1.220 13.499 +ATOM 2418 H1 HOH 792 16.751 -0.607 13.130 +ATOM 2419 H2 HOH 792 15.682 -0.726 14.195 +ATOM 2420 O HOH 793 16.115 1.882 -20.623 +ATOM 2421 H1 HOH 793 16.695 1.721 -21.368 +ATOM 2422 H2 HOH 793 15.556 2.606 -20.906 +ATOM 2423 O HOH 794 16.115 1.882 -17.521 +ATOM 2424 H1 HOH 794 16.331 1.937 -16.591 +ATOM 2425 H2 HOH 794 16.855 2.296 -17.964 +ATOM 2426 O HOH 795 16.115 1.882 -14.419 +ATOM 2427 H1 HOH 795 15.855 1.375 -15.188 +ATOM 2428 H2 HOH 795 17.065 1.966 -14.497 +ATOM 2429 O HOH 796 16.115 1.882 -11.317 +ATOM 2430 H1 HOH 796 16.050 2.644 -10.742 +ATOM 2431 H2 HOH 796 16.159 2.249 -12.200 +ATOM 2432 O HOH 797 16.115 1.882 -8.215 +ATOM 2433 H1 HOH 797 15.377 1.724 -8.803 +ATOM 2434 H2 HOH 797 15.769 2.477 -7.551 +ATOM 2435 O HOH 798 16.115 1.882 -5.113 +ATOM 2436 H1 HOH 798 16.982 1.781 -4.719 +ATOM 2437 H2 HOH 798 15.895 2.803 -4.976 +ATOM 2438 O HOH 799 16.115 1.882 7.295 +ATOM 2439 H1 HOH 799 16.414 2.517 7.946 +ATOM 2440 H2 HOH 799 15.672 1.205 7.806 +ATOM 2441 O HOH 800 16.115 1.882 10.397 +ATOM 2442 H1 HOH 800 16.017 1.186 9.748 +ATOM 2443 H2 HOH 800 17.015 2.188 10.287 +ATOM 2444 O HOH 801 16.115 1.882 13.499 +ATOM 2445 H1 HOH 801 16.251 2.779 13.802 +ATOM 2446 H2 HOH 801 16.416 1.336 14.225 +ATOM 2447 O HOH 802 16.115 1.882 16.601 +ATOM 2448 H1 HOH 802 16.011 1.338 17.382 +ATOM 2449 H2 HOH 802 15.398 2.513 16.652 +ATOM 2450 O HOH 803 16.115 4.984 -20.623 +ATOM 2451 H1 HOH 803 15.752 4.623 -21.432 +ATOM 2452 H2 HOH 803 15.549 4.641 -19.932 +ATOM 2453 O HOH 804 16.115 4.984 -17.521 +ATOM 2454 H1 HOH 804 16.282 5.428 -16.690 +ATOM 2455 H2 HOH 804 16.957 4.597 -17.760 +ATOM 2456 O HOH 805 16.115 4.984 -14.419 +ATOM 2457 H1 HOH 805 15.302 5.465 -14.568 +ATOM 2458 H2 HOH 805 16.692 5.615 -13.990 +ATOM 2459 O HOH 806 16.115 4.984 -11.317 +ATOM 2460 H1 HOH 806 15.531 5.674 -11.632 +ATOM 2461 H2 HOH 806 16.778 4.900 -12.002 +ATOM 2462 O HOH 807 16.115 4.984 -8.215 +ATOM 2463 H1 HOH 807 15.407 5.093 -7.581 +ATOM 2464 H2 HOH 807 16.496 5.858 -8.302 +ATOM 2465 O HOH 808 16.115 4.984 -5.113 +ATOM 2466 H1 HOH 808 16.333 4.174 -4.652 +ATOM 2467 H2 HOH 808 16.538 5.672 -4.601 +ATOM 2468 O HOH 809 16.115 4.984 7.295 +ATOM 2469 H1 HOH 809 15.491 4.290 7.083 +ATOM 2470 H2 HOH 809 16.752 4.960 6.581 +ATOM 2471 O HOH 810 16.115 4.984 10.397 +ATOM 2472 H1 HOH 810 15.657 5.599 9.825 +ATOM 2473 H2 HOH 810 15.640 4.160 10.294 +ATOM 2474 O HOH 811 16.115 4.984 13.499 +ATOM 2475 H1 HOH 811 16.352 5.645 14.149 +ATOM 2476 H2 HOH 811 16.926 4.819 13.018 +ATOM 2477 O HOH 812 16.115 4.984 16.601 +ATOM 2478 H1 HOH 812 15.989 4.648 17.488 +ATOM 2479 H2 HOH 812 16.372 5.897 16.726 +ATOM 2480 O HOH 813 16.115 8.086 -20.623 +ATOM 2481 H1 HOH 813 16.440 8.728 -21.255 +ATOM 2482 H2 HOH 813 16.886 7.570 -20.387 +ATOM 2483 O HOH 814 16.115 8.086 -17.521 +ATOM 2484 H1 HOH 814 15.489 7.574 -18.033 +ATOM 2485 H2 HOH 814 16.336 8.828 -18.085 +ATOM 2486 O HOH 815 16.115 8.086 -14.419 +ATOM 2487 H1 HOH 815 15.448 8.200 -13.743 +ATOM 2488 H2 HOH 815 15.628 7.804 -15.193 +ATOM 2489 O HOH 816 16.115 8.086 -11.317 +ATOM 2490 H1 HOH 816 15.831 7.195 -11.114 +ATOM 2491 H2 HOH 816 16.841 7.972 -11.931 +ATOM 2492 O HOH 817 16.115 8.086 -8.215 +ATOM 2493 H1 HOH 817 16.959 7.969 -8.651 +ATOM 2494 H2 HOH 817 16.158 8.965 -7.840 +ATOM 2495 O HOH 818 16.115 8.086 -5.113 +ATOM 2496 H1 HOH 818 15.363 7.807 -5.635 +ATOM 2497 H2 HOH 818 15.735 8.388 -4.288 +ATOM 2498 O HOH 819 16.115 8.086 -2.011 +ATOM 2499 H1 HOH 819 16.889 8.640 -1.910 +ATOM 2500 H2 HOH 819 16.192 7.436 -1.313 +ATOM 2501 O HOH 820 16.115 8.086 1.091 +ATOM 2502 H1 HOH 820 15.191 8.061 0.844 +ATOM 2503 H2 HOH 820 16.258 7.270 1.570 +ATOM 2504 O HOH 821 16.115 8.086 4.193 +ATOM 2505 H1 HOH 821 15.906 7.726 5.055 +ATOM 2506 H2 HOH 821 16.744 7.469 3.821 +ATOM 2507 O HOH 822 16.115 8.086 7.295 +ATOM 2508 H1 HOH 822 15.470 7.647 7.849 +ATOM 2509 H2 HOH 822 16.550 7.376 6.824 +ATOM 2510 O HOH 823 16.115 8.086 10.397 +ATOM 2511 H1 HOH 823 16.001 7.347 9.800 +ATOM 2512 H2 HOH 823 15.225 8.337 10.642 +ATOM 2513 O HOH 824 16.115 8.086 13.499 +ATOM 2514 H1 HOH 824 15.505 8.438 14.147 +ATOM 2515 H2 HOH 824 16.289 7.192 13.794 +ATOM 2516 O HOH 825 16.115 8.086 16.601 +ATOM 2517 H1 HOH 825 17.051 8.276 16.665 +ATOM 2518 H2 HOH 825 15.916 8.173 15.669 +ATOM 2519 O HOH 826 16.115 11.188 -17.521 +ATOM 2520 H1 HOH 826 16.161 10.334 -17.091 +ATOM 2521 H2 HOH 826 16.832 11.177 -18.155 +ATOM 2522 O HOH 827 16.115 11.188 -14.419 +ATOM 2523 H1 HOH 827 15.188 11.420 -14.361 +ATOM 2524 H2 HOH 827 16.563 12.023 -14.556 +ATOM 2525 O HOH 828 16.115 11.188 -11.317 +ATOM 2526 H1 HOH 828 16.920 10.674 -11.371 +ATOM 2527 H2 HOH 828 16.413 12.085 -11.163 +ATOM 2528 O HOH 829 16.115 11.188 -8.215 +ATOM 2529 H1 HOH 829 16.919 11.700 -8.305 +ATOM 2530 H2 HOH 829 15.840 11.329 -7.309 +ATOM 2531 O HOH 830 16.115 11.188 -5.113 +ATOM 2532 H1 HOH 830 16.421 11.544 -4.279 +ATOM 2533 H2 HOH 830 15.242 11.563 -5.228 +ATOM 2534 O HOH 831 16.115 11.188 -2.011 +ATOM 2535 H1 HOH 831 16.055 11.910 -2.637 +ATOM 2536 H2 HOH 831 16.597 10.505 -2.477 +ATOM 2537 O HOH 832 16.115 11.188 1.091 +ATOM 2538 H1 HOH 832 15.757 10.508 0.521 +ATOM 2539 H2 HOH 832 15.954 10.867 1.978 +ATOM 2540 O HOH 833 16.115 11.188 4.193 +ATOM 2541 H1 HOH 833 16.858 11.069 4.784 +ATOM 2542 H2 HOH 833 15.567 11.842 4.627 +ATOM 2543 O HOH 834 16.115 11.188 7.295 +ATOM 2544 H1 HOH 834 16.472 11.350 8.168 +ATOM 2545 H2 HOH 834 15.210 11.494 7.346 +ATOM 2546 O HOH 835 16.115 11.188 10.397 +ATOM 2547 H1 HOH 835 16.390 11.195 9.481 +ATOM 2548 H2 HOH 835 16.486 11.990 10.765 +ATOM 2549 O HOH 836 16.115 11.188 13.499 +ATOM 2550 H1 HOH 836 16.574 11.948 13.857 +ATOM 2551 H2 HOH 836 16.807 10.650 13.115 +ATOM 2552 O HOH 837 16.115 14.290 -17.521 +ATOM 2553 H1 HOH 837 15.643 13.993 -18.299 +ATOM 2554 H2 HOH 837 16.881 13.719 -17.473 +ATOM 2555 O HOH 838 16.115 14.290 -14.419 +ATOM 2556 H1 HOH 838 16.441 13.641 -15.043 +ATOM 2557 H2 HOH 838 15.621 13.780 -13.777 +ATOM 2558 O HOH 839 16.115 14.290 -11.317 +ATOM 2559 H1 HOH 839 16.622 14.773 -10.665 +ATOM 2560 H2 HOH 839 15.736 14.968 -11.876 +ATOM 2561 O HOH 840 16.115 14.290 -8.215 +ATOM 2562 H1 HOH 840 16.513 14.260 -9.085 +ATOM 2563 H2 HOH 840 16.790 14.674 -7.656 +ATOM 2564 O HOH 841 16.115 14.290 -5.113 +ATOM 2565 H1 HOH 841 16.078 13.714 -5.877 +ATOM 2566 H2 HOH 841 15.622 13.825 -4.437 +ATOM 2567 O HOH 842 16.115 14.290 -2.011 +ATOM 2568 H1 HOH 842 16.242 14.648 -1.133 +ATOM 2569 H2 HOH 842 16.786 14.717 -2.543 +ATOM 2570 O HOH 843 16.115 14.290 1.091 +ATOM 2571 H1 HOH 843 16.651 14.055 0.334 +ATOM 2572 H2 HOH 843 15.330 13.749 1.007 +ATOM 2573 O HOH 844 16.115 14.290 4.193 +ATOM 2574 H1 HOH 844 16.375 13.780 4.960 +ATOM 2575 H2 HOH 844 15.664 15.053 4.554 +ATOM 2576 O HOH 845 16.115 14.290 7.295 +ATOM 2577 H1 HOH 845 16.081 15.034 6.694 +ATOM 2578 H2 HOH 845 15.848 14.652 8.140 +ATOM 2579 O HOH 846 16.115 14.290 10.397 +ATOM 2580 H1 HOH 846 16.737 14.347 9.672 +ATOM 2581 H2 HOH 846 16.344 15.024 10.968 +ATOM 2582 O HOH 847 16.115 14.290 13.499 +ATOM 2583 H1 HOH 847 16.883 14.804 13.248 +ATOM 2584 H2 HOH 847 15.406 14.638 12.959 +ATOM 2585 O HOH 848 16.115 17.392 -14.419 +ATOM 2586 H1 HOH 848 16.586 17.373 -15.252 +ATOM 2587 H2 HOH 848 15.836 16.487 -14.281 +ATOM 2588 O HOH 849 16.115 17.392 -11.317 +ATOM 2589 H1 HOH 849 16.376 17.014 -12.157 +ATOM 2590 H2 HOH 849 16.890 17.867 -11.017 +ATOM 2591 O HOH 850 16.115 17.392 -8.215 +ATOM 2592 H1 HOH 850 16.242 17.919 -9.004 +ATOM 2593 H2 HOH 850 16.850 17.627 -7.649 +ATOM 2594 O HOH 851 16.115 17.392 -5.113 +ATOM 2595 H1 HOH 851 16.873 17.937 -5.324 +ATOM 2596 H2 HOH 851 15.986 17.514 -4.173 +ATOM 2597 O HOH 852 16.115 17.392 -2.011 +ATOM 2598 H1 HOH 852 16.453 16.709 -2.590 +ATOM 2599 H2 HOH 852 15.407 16.968 -1.526 +ATOM 2600 O HOH 853 16.115 17.392 1.091 +ATOM 2601 H1 HOH 853 16.172 18.100 0.449 +ATOM 2602 H2 HOH 853 15.621 16.704 0.647 +ATOM 2603 O HOH 854 16.115 17.392 4.193 +ATOM 2604 H1 HOH 854 16.304 16.662 3.604 +ATOM 2605 H2 HOH 854 15.164 17.377 4.296 +ATOM 2606 O HOH 855 16.115 17.392 7.295 +ATOM 2607 H1 HOH 855 15.676 16.681 6.829 +ATOM 2608 H2 HOH 855 15.977 18.162 6.744 +ATOM 2609 O HOH 856 16.115 17.392 10.397 +ATOM 2610 H1 HOH 856 16.576 18.230 10.362 +ATOM 2611 H2 HOH 856 15.949 17.249 11.329 +ATOM 2612 O HOH 857 16.115 20.494 -11.317 +ATOM 2613 H1 HOH 857 15.429 21.158 -11.249 +ATOM 2614 H2 HOH 857 16.813 20.810 -10.743 +ATOM 2615 O HOH 858 16.115 20.494 -8.215 +ATOM 2616 H1 HOH 858 15.568 21.271 -8.103 +ATOM 2617 H2 HOH 858 16.839 20.789 -8.767 +ATOM 2618 O HOH 859 16.115 20.494 -5.113 +ATOM 2619 H1 HOH 859 16.782 20.232 -5.747 +ATOM 2620 H2 HOH 859 15.778 19.669 -4.765 +ATOM 2621 O HOH 860 16.115 20.494 -2.011 +ATOM 2622 H1 HOH 860 16.846 20.351 -2.612 +ATOM 2623 H2 HOH 860 15.513 21.059 -2.495 +ATOM 2624 O HOH 861 16.115 20.494 1.091 +ATOM 2625 H1 HOH 861 15.653 21.201 0.640 +ATOM 2626 H2 HOH 861 16.838 20.268 0.506 +ATOM 2627 O HOH 862 16.115 20.494 4.193 +ATOM 2628 H1 HOH 862 16.031 21.329 4.655 +ATOM 2629 H2 HOH 862 15.217 20.175 4.108 +ATOM 2630 O HOH 863 16.115 20.494 7.295 +ATOM 2631 H1 HOH 863 16.242 19.963 8.081 +ATOM 2632 H2 HOH 863 16.276 21.392 7.584 +ATOM 2633 O HOH 864 16.115 23.596 -5.113 +ATOM 2634 H1 HOH 864 16.863 23.552 -5.709 +ATOM 2635 H2 HOH 864 16.496 23.842 -4.270 +ATOM 2636 O HOH 865 16.115 23.596 -2.011 +ATOM 2637 H1 HOH 865 16.736 22.896 -1.814 +ATOM 2638 H2 HOH 865 16.451 23.996 -2.813 +ATOM 2639 O HOH 866 16.115 23.596 1.091 +ATOM 2640 H1 HOH 866 16.800 24.021 0.576 +ATOM 2641 H2 HOH 866 16.563 23.288 1.878 +ATOM 2642 O HOH 867 19.217 -10.526 -8.215 +ATOM 2643 H1 HOH 867 18.773 -11.368 -8.114 +ATOM 2644 H2 HOH 867 18.724 -10.075 -8.900 +ATOM 2645 O HOH 868 19.217 -10.526 -5.113 +ATOM 2646 H1 HOH 868 18.709 -10.038 -4.466 +ATOM 2647 H2 HOH 868 20.128 -10.298 -4.925 +ATOM 2648 O HOH 869 19.217 -10.526 -2.011 +ATOM 2649 H1 HOH 869 18.924 -11.412 -1.799 +ATOM 2650 H2 HOH 869 18.458 -9.973 -1.830 +ATOM 2651 O HOH 870 19.217 -10.526 1.091 +ATOM 2652 H1 HOH 870 19.844 -9.961 1.542 +ATOM 2653 H2 HOH 870 18.446 -9.975 0.961 +ATOM 2654 O HOH 871 19.217 -10.526 4.193 +ATOM 2655 H1 HOH 871 18.996 -11.420 4.453 +ATOM 2656 H2 HOH 871 18.655 -9.973 4.735 +ATOM 2657 O HOH 872 19.217 -7.424 -14.419 +ATOM 2658 H1 HOH 872 18.852 -8.110 -13.860 +ATOM 2659 H2 HOH 872 18.666 -6.660 -14.253 +ATOM 2660 O HOH 873 19.217 -7.424 -11.317 +ATOM 2661 H1 HOH 873 19.033 -8.109 -10.675 +ATOM 2662 H2 HOH 873 19.781 -7.848 -11.964 +ATOM 2663 O HOH 874 19.217 -7.424 -8.215 +ATOM 2664 H1 HOH 874 20.092 -7.498 -7.835 +ATOM 2665 H2 HOH 874 19.208 -8.069 -8.922 +ATOM 2666 O HOH 875 19.217 -7.424 -5.113 +ATOM 2667 H1 HOH 875 18.590 -7.587 -5.818 +ATOM 2668 H2 HOH 875 20.066 -7.661 -5.487 +ATOM 2669 O HOH 876 19.217 -7.424 -2.011 +ATOM 2670 H1 HOH 876 19.799 -7.869 -2.627 +ATOM 2671 H2 HOH 876 18.767 -6.766 -2.540 +ATOM 2672 O HOH 877 19.217 -7.424 1.091 +ATOM 2673 H1 HOH 877 19.791 -8.043 0.640 +ATOM 2674 H2 HOH 877 18.366 -7.861 1.115 +ATOM 2675 O HOH 878 19.217 -7.424 4.193 +ATOM 2676 H1 HOH 878 19.098 -7.660 3.273 +ATOM 2677 H2 HOH 878 20.049 -7.829 4.438 +ATOM 2678 O HOH 879 19.217 -7.424 7.295 +ATOM 2679 H1 HOH 879 20.118 -7.220 7.046 +ATOM 2680 H2 HOH 879 18.836 -6.578 7.530 +ATOM 2681 O HOH 880 19.217 -7.424 10.397 +ATOM 2682 H1 HOH 880 18.979 -7.226 11.303 +ATOM 2683 H2 HOH 880 20.114 -7.754 10.452 +ATOM 2684 O HOH 881 19.217 -4.322 -14.419 +ATOM 2685 H1 HOH 881 19.220 -3.384 -14.230 +ATOM 2686 H2 HOH 881 18.675 -4.704 -13.730 +ATOM 2687 O HOH 882 19.217 -4.322 -11.317 +ATOM 2688 H1 HOH 882 18.782 -4.201 -10.474 +ATOM 2689 H2 HOH 882 19.063 -3.503 -11.787 +ATOM 2690 O HOH 883 19.217 -4.322 -8.215 +ATOM 2691 H1 HOH 883 18.998 -5.179 -7.850 +ATOM 2692 H2 HOH 883 19.956 -4.019 -7.688 +ATOM 2693 O HOH 884 19.217 -4.322 -5.113 +ATOM 2694 H1 HOH 884 18.588 -3.697 -4.754 +ATOM 2695 H2 HOH 884 19.811 -3.789 -5.642 +ATOM 2696 O HOH 885 19.217 -4.322 -2.011 +ATOM 2697 H1 HOH 885 19.914 -4.920 -1.740 +ATOM 2698 H2 HOH 885 18.958 -3.875 -1.205 +ATOM 2699 O HOH 886 19.217 -4.322 1.091 +ATOM 2700 H1 HOH 886 18.768 -3.545 1.422 +ATOM 2701 H2 HOH 886 19.296 -4.895 1.854 +ATOM 2702 O HOH 887 19.217 -4.322 4.193 +ATOM 2703 H1 HOH 887 19.397 -4.777 3.371 +ATOM 2704 H2 HOH 887 18.262 -4.290 4.246 +ATOM 2705 O HOH 888 19.217 -4.322 7.295 +ATOM 2706 H1 HOH 888 20.038 -3.843 7.185 +ATOM 2707 H2 HOH 888 19.345 -4.836 8.092 +ATOM 2708 O HOH 889 19.217 -4.322 10.397 +ATOM 2709 H1 HOH 889 20.055 -3.957 10.113 +ATOM 2710 H2 HOH 889 19.332 -4.485 11.333 +ATOM 2711 O HOH 890 19.217 -1.220 -17.521 +ATOM 2712 H1 HOH 890 19.623 -0.976 -16.690 +ATOM 2713 H2 HOH 890 19.515 -2.116 -17.679 +ATOM 2714 O HOH 891 19.217 -1.220 -14.419 +ATOM 2715 H1 HOH 891 18.321 -1.074 -14.116 +ATOM 2716 H2 HOH 891 19.675 -0.404 -14.218 +ATOM 2717 O HOH 892 19.217 -1.220 -11.317 +ATOM 2718 H1 HOH 892 19.367 -1.927 -10.690 +ATOM 2719 H2 HOH 892 19.963 -0.632 -11.199 +ATOM 2720 O HOH 893 19.217 -1.220 -8.215 +ATOM 2721 H1 HOH 893 19.644 -1.906 -7.702 +ATOM 2722 H2 HOH 893 19.938 -0.681 -8.541 +ATOM 2723 O HOH 894 19.217 -1.220 -5.113 +ATOM 2724 H1 HOH 894 19.694 -1.127 -4.289 +ATOM 2725 H2 HOH 894 19.314 -2.144 -5.343 +ATOM 2726 O HOH 895 19.217 -1.220 -2.011 +ATOM 2727 H1 HOH 895 18.692 -1.786 -1.446 +ATOM 2728 H2 HOH 895 19.946 -1.773 -2.293 +ATOM 2729 O HOH 896 19.217 -1.220 1.091 +ATOM 2730 H1 HOH 896 19.226 -1.113 0.140 +ATOM 2731 H2 HOH 896 18.703 -2.014 1.239 +ATOM 2732 O HOH 897 19.217 -1.220 4.193 +ATOM 2733 H1 HOH 897 20.024 -0.864 4.565 +ATOM 2734 H2 HOH 897 18.530 -0.939 4.796 +ATOM 2735 O HOH 898 19.217 -1.220 7.295 +ATOM 2736 H1 HOH 898 19.869 -1.300 6.599 +ATOM 2737 H2 HOH 898 18.409 -1.555 6.907 +ATOM 2738 O HOH 899 19.217 -1.220 10.397 +ATOM 2739 H1 HOH 899 18.466 -1.414 9.837 +ATOM 2740 H2 HOH 899 19.240 -1.941 11.026 +ATOM 2741 O HOH 900 19.217 -1.220 13.499 +ATOM 2742 H1 HOH 900 19.979 -0.781 13.121 +ATOM 2743 H2 HOH 900 19.143 -2.038 13.008 +ATOM 2744 O HOH 901 19.217 1.882 -17.521 +ATOM 2745 H1 HOH 901 20.029 1.997 -17.029 +ATOM 2746 H2 HOH 901 19.469 1.354 -18.279 +ATOM 2747 O HOH 902 19.217 1.882 -14.419 +ATOM 2748 H1 HOH 902 20.029 1.503 -14.757 +ATOM 2749 H2 HOH 902 18.861 1.208 -13.841 +ATOM 2750 O HOH 903 19.217 1.882 -11.317 +ATOM 2751 H1 HOH 903 20.103 1.601 -11.087 +ATOM 2752 H2 HOH 903 18.944 2.436 -10.586 +ATOM 2753 O HOH 904 19.217 1.882 -8.215 +ATOM 2754 H1 HOH 904 18.467 2.352 -7.852 +ATOM 2755 H2 HOH 904 19.483 1.280 -7.520 +ATOM 2756 O HOH 905 19.217 1.882 -5.113 +ATOM 2757 H1 HOH 905 19.438 2.074 -6.024 +ATOM 2758 H2 HOH 905 18.771 2.670 -4.803 +ATOM 2759 O HOH 906 19.217 1.882 -2.011 +ATOM 2760 H1 HOH 906 18.839 1.269 -2.640 +ATOM 2761 H2 HOH 906 19.111 1.451 -1.163 +ATOM 2762 O HOH 907 19.217 1.882 1.091 +ATOM 2763 H1 HOH 907 18.618 1.439 0.491 +ATOM 2764 H2 HOH 907 19.022 1.503 1.948 +ATOM 2765 O HOH 908 19.217 1.882 4.193 +ATOM 2766 H1 HOH 908 19.824 1.264 4.599 +ATOM 2767 H2 HOH 908 19.215 2.637 4.781 +ATOM 2768 O HOH 909 19.217 1.882 7.295 +ATOM 2769 H1 HOH 909 19.771 2.316 6.647 +ATOM 2770 H2 HOH 909 19.022 2.563 7.938 +ATOM 2771 O HOH 910 19.217 1.882 10.397 +ATOM 2772 H1 HOH 910 19.824 1.145 10.333 +ATOM 2773 H2 HOH 910 18.482 1.544 10.908 +ATOM 2774 O HOH 911 19.217 1.882 13.499 +ATOM 2775 H1 HOH 911 19.603 1.376 12.784 +ATOM 2776 H2 HOH 911 19.691 2.713 13.488 +ATOM 2777 O HOH 912 19.217 4.984 -17.521 +ATOM 2778 H1 HOH 912 18.638 4.659 -16.833 +ATOM 2779 H2 HOH 912 19.803 4.250 -17.708 +ATOM 2780 O HOH 913 19.217 4.984 -14.419 +ATOM 2781 H1 HOH 913 18.670 5.751 -14.254 +ATOM 2782 H2 HOH 913 18.949 4.680 -15.286 +ATOM 2783 O HOH 914 19.217 4.984 -11.317 +ATOM 2784 H1 HOH 914 19.861 5.339 -11.930 +ATOM 2785 H2 HOH 914 18.816 5.755 -10.918 +ATOM 2786 O HOH 915 19.217 4.984 -8.215 +ATOM 2787 H1 HOH 915 19.816 5.262 -7.522 +ATOM 2788 H2 HOH 915 18.450 5.546 -8.109 +ATOM 2789 O HOH 916 19.217 4.984 -5.113 +ATOM 2790 H1 HOH 916 19.790 5.668 -4.767 +ATOM 2791 H2 HOH 916 19.554 4.811 -5.992 +ATOM 2792 O HOH 917 19.217 4.984 -2.011 +ATOM 2793 H1 HOH 917 19.990 4.869 -2.564 +ATOM 2794 H2 HOH 917 18.905 5.865 -2.216 +ATOM 2795 O HOH 918 19.217 4.984 1.091 +ATOM 2796 H1 HOH 918 20.052 4.522 1.022 +ATOM 2797 H2 HOH 918 18.960 4.880 2.007 +ATOM 2798 O HOH 919 19.217 4.984 4.193 +ATOM 2799 H1 HOH 919 19.975 4.910 3.613 +ATOM 2800 H2 HOH 919 18.938 5.895 4.107 +ATOM 2801 O HOH 920 19.217 4.984 7.295 +ATOM 2802 H1 HOH 920 18.942 5.557 8.010 +ATOM 2803 H2 HOH 920 18.539 5.090 6.628 +ATOM 2804 O HOH 921 19.217 4.984 10.397 +ATOM 2805 H1 HOH 921 19.501 4.681 9.535 +ATOM 2806 H2 HOH 921 19.797 5.719 10.596 +ATOM 2807 O HOH 922 19.217 4.984 13.499 +ATOM 2808 H1 HOH 922 18.854 4.308 12.928 +ATOM 2809 H2 HOH 922 18.641 5.738 13.375 +ATOM 2810 O HOH 923 19.217 8.086 -17.521 +ATOM 2811 H1 HOH 923 19.561 7.307 -17.957 +ATOM 2812 H2 HOH 923 19.943 8.399 -16.982 +ATOM 2813 O HOH 924 19.217 8.086 -14.419 +ATOM 2814 H1 HOH 924 18.399 8.470 -14.103 +ATOM 2815 H2 HOH 924 19.847 8.253 -13.718 +ATOM 2816 O HOH 925 19.217 8.086 -11.317 +ATOM 2817 H1 HOH 925 19.554 8.033 -12.211 +ATOM 2818 H2 HOH 925 19.807 8.697 -10.875 +ATOM 2819 O HOH 926 19.217 8.086 -8.215 +ATOM 2820 H1 HOH 926 19.959 8.661 -8.403 +ATOM 2821 H2 HOH 926 18.645 8.176 -8.977 +ATOM 2822 O HOH 927 19.217 8.086 -5.113 +ATOM 2823 H1 HOH 927 19.376 7.326 -4.553 +ATOM 2824 H2 HOH 927 20.089 8.363 -5.394 +ATOM 2825 O HOH 928 19.217 8.086 -2.011 +ATOM 2826 H1 HOH 928 19.099 7.157 -1.814 +ATOM 2827 H2 HOH 928 18.336 8.404 -2.207 +ATOM 2828 O HOH 929 19.217 8.086 1.091 +ATOM 2829 H1 HOH 929 19.760 8.874 1.104 +ATOM 2830 H2 HOH 929 19.753 7.432 0.642 +ATOM 2831 O HOH 930 19.217 8.086 4.193 +ATOM 2832 H1 HOH 930 18.743 8.112 3.362 +ATOM 2833 H2 HOH 930 18.929 7.273 4.608 +ATOM 2834 O HOH 931 19.217 8.086 7.295 +ATOM 2835 H1 HOH 931 18.958 8.903 6.870 +ATOM 2836 H2 HOH 931 20.174 8.117 7.310 +ATOM 2837 O HOH 932 19.217 8.086 10.397 +ATOM 2838 H1 HOH 932 19.862 7.439 10.114 +ATOM 2839 H2 HOH 932 18.931 8.510 9.588 +ATOM 2840 O HOH 933 19.217 8.086 13.499 +ATOM 2841 H1 HOH 933 19.738 7.546 14.093 +ATOM 2842 H2 HOH 933 18.549 8.481 14.059 +ATOM 2843 O HOH 934 19.217 11.188 -17.521 +ATOM 2844 H1 HOH 934 19.997 10.871 -17.066 +ATOM 2845 H2 HOH 934 19.554 11.796 -18.179 +ATOM 2846 O HOH 935 19.217 11.188 -14.419 +ATOM 2847 H1 HOH 935 18.416 11.416 -14.891 +ATOM 2848 H2 HOH 935 18.915 10.908 -13.555 +ATOM 2849 O HOH 936 19.217 11.188 -11.317 +ATOM 2850 H1 HOH 936 19.103 11.814 -10.602 +ATOM 2851 H2 HOH 936 19.187 10.331 -10.893 +ATOM 2852 O HOH 937 19.217 11.188 -8.215 +ATOM 2853 H1 HOH 937 19.208 10.430 -7.632 +ATOM 2854 H2 HOH 937 20.021 11.655 -7.988 +ATOM 2855 O HOH 938 19.217 11.188 -5.113 +ATOM 2856 H1 HOH 938 19.963 11.354 -4.537 +ATOM 2857 H2 HOH 938 19.602 11.098 -5.984 +ATOM 2858 O HOH 939 19.217 11.188 -2.011 +ATOM 2859 H1 HOH 939 19.941 10.814 -1.509 +ATOM 2860 H2 HOH 939 18.602 11.500 -1.348 +ATOM 2861 O HOH 940 19.217 11.188 1.091 +ATOM 2862 H1 HOH 940 18.736 10.817 0.351 +ATOM 2863 H2 HOH 940 18.569 11.249 1.792 +ATOM 2864 O HOH 941 19.217 11.188 4.193 +ATOM 2865 H1 HOH 941 19.027 11.326 3.265 +ATOM 2866 H2 HOH 941 18.767 11.905 4.639 +ATOM 2867 O HOH 942 19.217 11.188 7.295 +ATOM 2868 H1 HOH 942 19.933 11.042 6.677 +ATOM 2869 H2 HOH 942 18.480 11.463 6.750 +ATOM 2870 O HOH 943 19.217 11.188 10.397 +ATOM 2871 H1 HOH 943 19.869 11.166 9.697 +ATOM 2872 H2 HOH 943 18.647 11.923 10.171 +ATOM 2873 O HOH 944 19.217 11.188 13.499 +ATOM 2874 H1 HOH 944 19.575 11.397 12.637 +ATOM 2875 H2 HOH 944 18.862 10.305 13.404 +ATOM 2876 O HOH 945 19.217 14.290 -14.419 +ATOM 2877 H1 HOH 945 18.531 14.707 -14.940 +ATOM 2878 H2 HOH 945 18.750 13.674 -13.855 +ATOM 2879 O HOH 946 19.217 14.290 -11.317 +ATOM 2880 H1 HOH 946 19.025 15.024 -10.733 +ATOM 2881 H2 HOH 946 18.803 13.536 -10.899 +ATOM 2882 O HOH 947 19.217 14.290 -8.215 +ATOM 2883 H1 HOH 947 18.634 13.776 -8.773 +ATOM 2884 H2 HOH 947 20.071 13.868 -8.306 +ATOM 2885 O HOH 948 19.217 14.290 -5.113 +ATOM 2886 H1 HOH 948 18.886 13.855 -4.328 +ATOM 2887 H2 HOH 948 19.457 13.574 -5.701 +ATOM 2888 O HOH 949 19.217 14.290 -2.011 +ATOM 2889 H1 HOH 949 18.814 15.151 -2.124 +ATOM 2890 H2 HOH 949 19.061 13.841 -2.841 +ATOM 2891 O HOH 950 19.217 14.290 1.091 +ATOM 2892 H1 HOH 950 19.483 14.985 1.693 +ATOM 2893 H2 HOH 950 18.913 13.583 1.660 +ATOM 2894 O HOH 951 19.217 14.290 4.193 +ATOM 2895 H1 HOH 951 18.426 14.667 4.577 +ATOM 2896 H2 HOH 951 19.239 13.392 4.523 +ATOM 2897 O HOH 952 19.217 14.290 7.295 +ATOM 2898 H1 HOH 952 18.645 15.019 7.055 +ATOM 2899 H2 HOH 952 19.856 14.674 7.896 +ATOM 2900 O HOH 953 19.217 14.290 10.397 +ATOM 2901 H1 HOH 953 19.329 14.082 11.325 +ATOM 2902 H2 HOH 953 18.641 15.054 10.390 +ATOM 2903 O HOH 954 19.217 17.392 -14.419 +ATOM 2904 H1 HOH 954 18.398 17.799 -14.701 +ATOM 2905 H2 HOH 954 19.489 17.903 -13.657 +ATOM 2906 O HOH 955 19.217 17.392 -11.317 +ATOM 2907 H1 HOH 955 19.825 18.131 -11.282 +ATOM 2908 H2 HOH 955 19.561 16.769 -10.678 +ATOM 2909 O HOH 956 19.217 17.392 -8.215 +ATOM 2910 H1 HOH 956 19.198 16.687 -7.569 +ATOM 2911 H2 HOH 956 19.722 18.089 -7.795 +ATOM 2912 O HOH 957 19.217 17.392 -5.113 +ATOM 2913 H1 HOH 957 19.560 17.914 -5.839 +ATOM 2914 H2 HOH 957 18.544 17.945 -4.717 +ATOM 2915 O HOH 958 19.217 17.392 -2.011 +ATOM 2916 H1 HOH 958 18.920 16.719 -2.623 +ATOM 2917 H2 HOH 958 19.750 17.982 -2.544 +ATOM 2918 O HOH 959 19.217 17.392 1.091 +ATOM 2919 H1 HOH 959 18.786 17.033 1.866 +ATOM 2920 H2 HOH 959 18.577 17.284 0.388 +ATOM 2921 O HOH 960 19.217 17.392 4.193 +ATOM 2922 H1 HOH 960 20.158 17.243 4.289 +ATOM 2923 H2 HOH 960 19.061 17.338 3.251 +ATOM 2924 O HOH 961 19.217 17.392 7.295 +ATOM 2925 H1 HOH 961 19.899 17.241 7.950 +ATOM 2926 H2 HOH 961 18.982 18.314 7.403 +ATOM 2927 O HOH 962 19.217 17.392 10.397 +ATOM 2928 H1 HOH 962 18.759 17.778 11.144 +ATOM 2929 H2 HOH 962 18.788 17.771 9.630 +ATOM 2930 O HOH 963 19.217 20.494 -8.215 +ATOM 2931 H1 HOH 963 19.241 19.539 -8.264 +ATOM 2932 H2 HOH 963 19.640 20.786 -9.023 +ATOM 2933 O HOH 964 19.217 20.494 -5.113 +ATOM 2934 H1 HOH 964 18.595 21.020 -4.612 +ATOM 2935 H2 HOH 964 20.064 20.672 -4.705 +ATOM 2936 O HOH 965 19.217 20.494 -2.011 +ATOM 2937 H1 HOH 965 19.892 20.906 -2.551 +ATOM 2938 H2 HOH 965 18.542 21.166 -1.917 +ATOM 2939 O HOH 966 19.217 20.494 1.091 +ATOM 2940 H1 HOH 966 18.783 21.143 0.538 +ATOM 2941 H2 HOH 966 19.902 20.124 0.534 +ATOM 2942 O HOH 967 19.217 20.494 4.193 +ATOM 2943 H1 HOH 967 18.570 20.591 3.494 +ATOM 2944 H2 HOH 967 18.700 20.293 4.973 +ATOM 2945 O HOH 968 22.319 -10.526 -2.011 +ATOM 2946 H1 HOH 968 22.694 -11.149 -1.389 +ATOM 2947 H2 HOH 968 22.779 -9.706 -1.835 +ATOM 2948 O HOH 969 22.319 -7.424 -11.317 +ATOM 2949 H1 HOH 969 21.578 -8.025 -11.393 +ATOM 2950 H2 HOH 969 22.274 -7.100 -10.418 +ATOM 2951 O HOH 970 22.319 -7.424 -8.215 +ATOM 2952 H1 HOH 970 21.689 -8.137 -8.109 +ATOM 2953 H2 HOH 970 22.319 -6.976 -7.370 +ATOM 2954 O HOH 971 22.319 -7.424 -5.113 +ATOM 2955 H1 HOH 971 21.816 -6.782 -5.613 +ATOM 2956 H2 HOH 971 23.172 -7.451 -5.547 +ATOM 2957 O HOH 972 22.319 -7.424 -2.011 +ATOM 2958 H1 HOH 972 22.574 -6.612 -1.574 +ATOM 2959 H2 HOH 972 21.484 -7.220 -2.430 +ATOM 2960 O HOH 973 22.319 -7.424 1.091 +ATOM 2961 H1 HOH 973 22.060 -6.631 0.623 +ATOM 2962 H2 HOH 973 22.687 -7.106 1.916 +ATOM 2963 O HOH 974 22.319 -7.424 4.193 +ATOM 2964 H1 HOH 974 21.809 -7.733 3.445 +ATOM 2965 H2 HOH 974 23.033 -8.057 4.274 +ATOM 2966 O HOH 975 22.319 -7.424 7.295 +ATOM 2967 H1 HOH 975 22.333 -6.541 6.928 +ATOM 2968 H2 HOH 975 23.136 -7.822 6.995 +ATOM 2969 O HOH 976 22.319 -4.322 -14.419 +ATOM 2970 H1 HOH 976 21.767 -4.283 -15.200 +ATOM 2971 H2 HOH 976 21.709 -4.492 -13.702 +ATOM 2972 O HOH 977 22.319 -4.322 -11.317 +ATOM 2973 H1 HOH 977 21.863 -5.095 -11.650 +ATOM 2974 H2 HOH 977 21.841 -4.083 -10.524 +ATOM 2975 O HOH 978 22.319 -4.322 -8.215 +ATOM 2976 H1 HOH 978 22.701 -3.722 -8.856 +ATOM 2977 H2 HOH 978 21.921 -3.751 -7.559 +ATOM 2978 O HOH 979 22.319 -4.322 -5.113 +ATOM 2979 H1 HOH 979 21.622 -4.420 -4.465 +ATOM 2980 H2 HOH 979 22.124 -4.983 -5.777 +ATOM 2981 O HOH 980 22.319 -4.322 -2.011 +ATOM 2982 H1 HOH 980 21.437 -4.354 -2.381 +ATOM 2983 H2 HOH 980 22.511 -3.388 -1.928 +ATOM 2984 O HOH 981 22.319 -4.322 1.091 +ATOM 2985 H1 HOH 981 21.691 -3.636 0.866 +ATOM 2986 H2 HOH 981 22.713 -4.571 0.255 +ATOM 2987 O HOH 982 22.319 -4.322 4.193 +ATOM 2988 H1 HOH 982 22.185 -3.635 3.540 +ATOM 2989 H2 HOH 982 21.695 -4.118 4.889 +ATOM 2990 O HOH 983 22.319 -4.322 7.295 +ATOM 2991 H1 HOH 983 21.876 -3.479 7.388 +ATOM 2992 H2 HOH 983 21.651 -4.970 7.518 +ATOM 2993 O HOH 984 22.319 -4.322 10.397 +ATOM 2994 H1 HOH 984 22.842 -3.536 10.551 +ATOM 2995 H2 HOH 984 21.469 -4.126 10.791 +ATOM 2996 O HOH 985 22.319 -1.220 -14.419 +ATOM 2997 H1 HOH 985 21.785 -0.599 -13.924 +ATOM 2998 H2 HOH 985 21.702 -1.893 -14.705 +ATOM 2999 O HOH 986 22.319 -1.220 -11.317 +ATOM 3000 H1 HOH 986 21.730 -1.200 -12.071 +ATOM 3001 H2 HOH 986 22.501 -0.300 -11.128 +ATOM 3002 O HOH 987 22.319 -1.220 -8.215 +ATOM 3003 H1 HOH 987 21.654 -1.773 -7.805 +ATOM 3004 H2 HOH 987 22.399 -0.467 -7.630 +ATOM 3005 O HOH 988 22.319 -1.220 -5.113 +ATOM 3006 H1 HOH 988 22.553 -0.630 -5.830 +ATOM 3007 H2 HOH 988 21.608 -1.755 -5.465 +ATOM 3008 O HOH 989 22.319 -1.220 -2.011 +ATOM 3009 H1 HOH 989 21.729 -0.706 -1.460 +ATOM 3010 H2 HOH 989 21.748 -1.624 -2.664 +ATOM 3011 O HOH 990 22.319 -1.220 1.091 +ATOM 3012 H1 HOH 990 22.189 -0.997 0.170 +ATOM 3013 H2 HOH 990 21.484 -1.012 1.508 +ATOM 3014 O HOH 991 22.319 -1.220 4.193 +ATOM 3015 H1 HOH 991 21.574 -1.783 4.403 +ATOM 3016 H2 HOH 991 22.585 -1.492 3.315 +ATOM 3017 O HOH 992 22.319 -1.220 7.295 +ATOM 3018 H1 HOH 992 23.154 -1.463 7.696 +ATOM 3019 H2 HOH 992 21.778 -2.006 7.373 +ATOM 3020 O HOH 993 22.319 -1.220 10.397 +ATOM 3021 H1 HOH 993 22.995 -0.562 10.235 +ATOM 3022 H2 HOH 993 22.333 -1.776 9.618 +ATOM 3023 O HOH 994 22.319 1.882 -14.419 +ATOM 3024 H1 HOH 994 22.144 1.074 -14.902 +ATOM 3025 H2 HOH 994 21.925 2.571 -14.953 +ATOM 3026 O HOH 995 22.319 1.882 -11.317 +ATOM 3027 H1 HOH 995 22.924 2.349 -11.894 +ATOM 3028 H2 HOH 995 22.305 2.401 -10.513 +ATOM 3029 O HOH 996 22.319 1.882 -8.215 +ATOM 3030 H1 HOH 996 22.302 2.773 -8.565 +ATOM 3031 H2 HOH 996 22.357 1.321 -8.989 +ATOM 3032 O HOH 997 22.319 1.882 -5.113 +ATOM 3033 H1 HOH 997 22.301 1.024 -4.690 +ATOM 3034 H2 HOH 997 21.682 1.813 -5.823 +ATOM 3035 O HOH 998 22.319 1.882 -2.011 +ATOM 3036 H1 HOH 998 21.846 1.252 -2.553 +ATOM 3037 H2 HOH 998 23.105 1.414 -1.730 +ATOM 3038 O HOH 999 22.319 1.882 1.091 +ATOM 3039 H1 HOH 999 21.949 2.388 0.368 +ATOM 3040 H2 HOH 999 22.923 1.269 0.671 +ATOM 3041 O HOH 1000 22.319 1.882 4.193 +ATOM 3042 H1 HOH 1000 22.606 1.682 5.084 +ATOM 3043 H2 HOH 1000 22.672 1.168 3.662 +ATOM 3044 O HOH 1001 22.319 1.882 7.295 +ATOM 3045 H1 HOH 1001 22.251 2.592 6.657 +ATOM 3046 H2 HOH 1001 21.902 1.134 6.867 +ATOM 3047 O HOH 1002 22.319 1.882 10.397 +ATOM 3048 H1 HOH 1002 22.275 2.762 10.024 +ATOM 3049 H2 HOH 1002 21.730 1.911 11.150 +ATOM 3050 O HOH 1003 22.319 4.984 -17.521 +ATOM 3051 H1 HOH 1003 21.824 4.603 -18.246 +ATOM 3052 H2 HOH 1003 22.947 4.304 -17.276 +ATOM 3053 O HOH 1004 22.319 4.984 -14.419 +ATOM 3054 H1 HOH 1004 22.985 5.641 -14.623 +ATOM 3055 H2 HOH 1004 21.537 5.283 -14.882 +ATOM 3056 O HOH 1005 22.319 4.984 -11.317 +ATOM 3057 H1 HOH 1005 22.006 4.956 -10.413 +ATOM 3058 H2 HOH 1005 21.627 4.561 -11.825 +ATOM 3059 O HOH 1006 22.319 4.984 -8.215 +ATOM 3060 H1 HOH 1006 22.516 4.306 -8.861 +ATOM 3061 H2 HOH 1006 21.708 4.567 -7.608 +ATOM 3062 O HOH 1007 22.319 4.984 -5.113 +ATOM 3063 H1 HOH 1007 21.545 4.800 -5.645 +ATOM 3064 H2 HOH 1007 23.038 4.563 -5.583 +ATOM 3065 O HOH 1008 22.319 4.984 -2.011 +ATOM 3066 H1 HOH 1008 22.986 4.716 -1.379 +ATOM 3067 H2 HOH 1008 21.695 4.258 -2.023 +ATOM 3068 O HOH 1009 22.319 4.984 1.091 +ATOM 3069 H1 HOH 1009 22.890 5.456 1.697 +ATOM 3070 H2 HOH 1009 21.519 5.508 1.058 +ATOM 3071 O HOH 1010 22.319 4.984 4.193 +ATOM 3072 H1 HOH 1010 23.196 5.268 4.450 +ATOM 3073 H2 HOH 1010 21.797 5.065 4.991 +ATOM 3074 O HOH 1011 22.319 4.984 7.295 +ATOM 3075 H1 HOH 1011 21.948 5.111 8.168 +ATOM 3076 H2 HOH 1011 22.352 4.034 7.185 +ATOM 3077 O HOH 1012 22.319 4.984 10.397 +ATOM 3078 H1 HOH 1012 21.802 4.325 9.934 +ATOM 3079 H2 HOH 1012 22.395 5.709 9.777 +ATOM 3080 O HOH 1013 22.319 4.984 13.499 +ATOM 3081 H1 HOH 1013 22.881 4.285 13.167 +ATOM 3082 H2 HOH 1013 22.005 5.433 12.715 +ATOM 3083 O HOH 1014 22.319 8.086 -14.419 +ATOM 3084 H1 HOH 1014 21.910 8.943 -14.534 +ATOM 3085 H2 HOH 1014 21.818 7.673 -13.716 +ATOM 3086 O HOH 1015 22.319 8.086 -11.317 +ATOM 3087 H1 HOH 1015 22.196 7.658 -12.164 +ATOM 3088 H2 HOH 1015 23.046 8.693 -11.459 +ATOM 3089 O HOH 1016 22.319 8.086 -8.215 +ATOM 3090 H1 HOH 1016 21.686 7.514 -7.782 +ATOM 3091 H2 HOH 1016 21.814 8.862 -8.459 +ATOM 3092 O HOH 1017 22.319 8.086 -5.113 +ATOM 3093 H1 HOH 1017 22.810 7.875 -5.907 +ATOM 3094 H2 HOH 1017 22.530 7.378 -4.505 +ATOM 3095 O HOH 1018 22.319 8.086 -2.011 +ATOM 3096 H1 HOH 1018 22.091 8.831 -2.567 +ATOM 3097 H2 HOH 1018 21.477 7.708 -1.758 +ATOM 3098 O HOH 1019 22.319 8.086 1.091 +ATOM 3099 H1 HOH 1019 22.542 8.982 0.840 +ATOM 3100 H2 HOH 1019 23.089 7.771 1.564 +ATOM 3101 O HOH 1020 22.319 8.086 4.193 +ATOM 3102 H1 HOH 1020 22.328 8.854 4.764 +ATOM 3103 H2 HOH 1020 23.229 7.788 4.178 +ATOM 3104 O HOH 1021 22.319 8.086 7.295 +ATOM 3105 H1 HOH 1021 22.832 8.667 6.734 +ATOM 3106 H2 HOH 1021 21.411 8.351 7.150 +ATOM 3107 O HOH 1022 22.319 8.086 10.397 +ATOM 3108 H1 HOH 1022 21.558 7.593 10.093 +ATOM 3109 H2 HOH 1022 22.792 7.474 10.961 +ATOM 3110 O HOH 1023 22.319 11.188 -14.419 +ATOM 3111 H1 HOH 1023 22.151 11.422 -15.332 +ATOM 3112 H2 HOH 1023 21.458 10.964 -14.066 +ATOM 3113 O HOH 1024 22.319 11.188 -11.317 +ATOM 3114 H1 HOH 1024 21.669 11.184 -12.020 +ATOM 3115 H2 HOH 1024 21.939 11.750 -10.642 +ATOM 3116 O HOH 1025 22.319 11.188 -8.215 +ATOM 3117 H1 HOH 1025 22.570 10.790 -9.048 +ATOM 3118 H2 HOH 1025 21.653 11.834 -8.449 +ATOM 3119 O HOH 1026 22.319 11.188 -5.113 +ATOM 3120 H1 HOH 1026 22.261 10.816 -5.993 +ATOM 3121 H2 HOH 1026 22.746 10.508 -4.593 +ATOM 3122 O HOH 1027 22.319 11.188 -2.011 +ATOM 3123 H1 HOH 1027 21.740 11.731 -1.476 +ATOM 3124 H2 HOH 1027 22.206 11.522 -2.901 +ATOM 3125 O HOH 1028 22.319 11.188 1.091 +ATOM 3126 H1 HOH 1028 23.038 11.814 1.175 +ATOM 3127 H2 HOH 1028 22.201 11.084 0.147 +ATOM 3128 O HOH 1029 22.319 11.188 4.193 +ATOM 3129 H1 HOH 1029 23.178 10.768 4.157 +ATOM 3130 H2 HOH 1029 22.396 11.830 4.899 +ATOM 3131 O HOH 1030 22.319 11.188 7.295 +ATOM 3132 H1 HOH 1030 21.607 11.180 7.934 +ATOM 3133 H2 HOH 1030 22.916 11.866 7.611 +ATOM 3134 O HOH 1031 22.319 11.188 10.397 +ATOM 3135 H1 HOH 1031 22.508 10.368 10.853 +ATOM 3136 H2 HOH 1031 23.070 11.319 9.818 +ATOM 3137 O HOH 1032 22.319 14.290 -14.419 +ATOM 3138 H1 HOH 1032 22.897 14.116 -15.162 +ATOM 3139 H2 HOH 1032 22.383 15.236 -14.289 +ATOM 3140 O HOH 1033 22.319 14.290 -11.317 +ATOM 3141 H1 HOH 1033 23.071 14.787 -11.640 +ATOM 3142 H2 HOH 1033 22.462 13.401 -11.642 +ATOM 3143 O HOH 1034 22.319 14.290 -8.215 +ATOM 3144 H1 HOH 1034 21.374 14.361 -8.082 +ATOM 3145 H2 HOH 1034 22.527 14.987 -8.837 +ATOM 3146 O HOH 1035 22.319 14.290 -5.113 +ATOM 3147 H1 HOH 1035 21.618 13.647 -5.215 +ATOM 3148 H2 HOH 1035 22.291 14.806 -5.919 +ATOM 3149 O HOH 1036 22.319 14.290 -2.011 +ATOM 3150 H1 HOH 1036 22.703 15.102 -1.678 +ATOM 3151 H2 HOH 1036 21.521 14.568 -2.460 +ATOM 3152 O HOH 1037 22.319 14.290 1.091 +ATOM 3153 H1 HOH 1037 21.702 15.004 0.929 +ATOM 3154 H2 HOH 1037 23.067 14.486 0.526 +ATOM 3155 O HOH 1038 22.319 14.290 4.193 +ATOM 3156 H1 HOH 1038 21.559 13.815 4.527 +ATOM 3157 H2 HOH 1038 23.032 13.652 4.221 +ATOM 3158 O HOH 1039 22.319 14.290 7.295 +ATOM 3159 H1 HOH 1039 22.047 13.985 8.160 +ATOM 3160 H2 HOH 1039 22.989 14.950 7.474 +ATOM 3161 O HOH 1040 22.319 14.290 10.397 +ATOM 3162 H1 HOH 1040 22.104 14.428 9.475 +ATOM 3163 H2 HOH 1040 23.138 13.795 10.381 +ATOM 3164 O HOH 1041 22.319 17.392 -11.317 +ATOM 3165 H1 HOH 1041 21.697 17.179 -12.012 +ATOM 3166 H2 HOH 1041 21.796 17.850 -10.659 +ATOM 3167 O HOH 1042 22.319 17.392 -8.215 +ATOM 3168 H1 HOH 1042 21.531 16.855 -8.141 +ATOM 3169 H2 HOH 1042 22.245 18.027 -7.502 +ATOM 3170 O HOH 1043 22.319 17.392 -5.113 +ATOM 3171 H1 HOH 1043 21.725 16.706 -4.810 +ATOM 3172 H2 HOH 1043 22.534 17.890 -4.324 +ATOM 3173 O HOH 1044 22.319 17.392 -2.011 +ATOM 3174 H1 HOH 1044 21.788 17.658 -2.761 +ATOM 3175 H2 HOH 1044 21.711 17.401 -1.272 +ATOM 3176 O HOH 1045 22.319 17.392 1.091 +ATOM 3177 H1 HOH 1045 22.936 16.855 1.588 +ATOM 3178 H2 HOH 1045 22.594 17.293 0.180 +ATOM 3179 O HOH 1046 22.319 17.392 4.193 +ATOM 3180 H1 HOH 1046 22.860 18.127 4.482 +ATOM 3181 H2 HOH 1046 21.476 17.531 4.625 +ATOM 3182 O HOH 1047 22.319 17.392 7.295 +ATOM 3183 H1 HOH 1047 21.551 17.866 6.977 +ATOM 3184 H2 HOH 1047 23.026 17.660 6.709 +ATOM 3185 O HOH 1048 22.319 20.494 -2.011 +ATOM 3186 H1 HOH 1048 22.172 21.261 -2.565 +ATOM 3187 H2 HOH 1048 21.975 20.748 -1.155 +ATOM 3188 O HOH 1049 25.421 -7.424 -2.011 +ATOM 3189 H1 HOH 1049 24.706 -7.986 -2.308 +ATOM 3190 H2 HOH 1049 25.750 -7.852 -1.220 +ATOM 3191 O HOH 1050 25.421 -4.322 -8.215 +ATOM 3192 H1 HOH 1050 26.052 -5.026 -8.365 +ATOM 3193 H2 HOH 1050 25.805 -3.802 -7.510 +ATOM 3194 O HOH 1051 25.421 -4.322 -5.113 +ATOM 3195 H1 HOH 1051 25.965 -4.465 -5.888 +ATOM 3196 H2 HOH 1051 24.527 -4.286 -5.451 +ATOM 3197 O HOH 1052 25.421 -4.322 -2.011 +ATOM 3198 H1 HOH 1052 25.842 -5.112 -2.350 +ATOM 3199 H2 HOH 1052 24.702 -4.646 -1.469 +ATOM 3200 O HOH 1053 25.421 -4.322 1.091 +ATOM 3201 H1 HOH 1053 24.875 -3.809 0.496 +ATOM 3202 H2 HOH 1053 26.024 -4.794 0.517 +ATOM 3203 O HOH 1054 25.421 -4.322 4.193 +ATOM 3204 H1 HOH 1054 26.269 -4.698 4.431 +ATOM 3205 H2 HOH 1054 25.337 -3.549 4.750 +ATOM 3206 O HOH 1055 25.421 -1.220 -11.317 +ATOM 3207 H1 HOH 1055 25.981 -1.985 -11.189 +ATOM 3208 H2 HOH 1055 25.572 -0.963 -12.227 +ATOM 3209 O HOH 1056 25.421 -1.220 -8.215 +ATOM 3210 H1 HOH 1056 25.583 -1.988 -7.668 +ATOM 3211 H2 HOH 1056 26.003 -1.334 -8.967 +ATOM 3212 O HOH 1057 25.421 -1.220 -5.113 +ATOM 3213 H1 HOH 1057 24.876 -1.713 -4.500 +ATOM 3214 H2 HOH 1057 24.803 -0.864 -5.751 +ATOM 3215 O HOH 1058 25.421 -1.220 -2.011 +ATOM 3216 H1 HOH 1058 24.813 -1.772 -1.520 +ATOM 3217 H2 HOH 1058 24.937 -0.971 -2.798 +ATOM 3218 O HOH 1059 25.421 -1.220 1.091 +ATOM 3219 H1 HOH 1059 26.086 -1.244 1.779 +ATOM 3220 H2 HOH 1059 24.981 -2.067 1.154 +ATOM 3221 O HOH 1060 25.421 -1.220 4.193 +ATOM 3222 H1 HOH 1060 26.116 -0.756 4.660 +ATOM 3223 H2 HOH 1060 24.732 -0.566 4.076 +ATOM 3224 O HOH 1061 25.421 -1.220 7.295 +ATOM 3225 H1 HOH 1061 25.994 -1.463 8.023 +ATOM 3226 H2 HOH 1061 25.460 -1.968 6.699 +ATOM 3227 O HOH 1062 25.421 1.882 -11.317 +ATOM 3228 H1 HOH 1062 25.490 1.560 -12.216 +ATOM 3229 H2 HOH 1062 24.875 2.665 -11.384 +ATOM 3230 O HOH 1063 25.421 1.882 -8.215 +ATOM 3231 H1 HOH 1063 25.434 2.834 -8.314 +ATOM 3232 H2 HOH 1063 24.780 1.582 -8.859 +ATOM 3233 O HOH 1064 25.421 1.882 -5.113 +ATOM 3234 H1 HOH 1064 25.777 2.404 -4.394 +ATOM 3235 H2 HOH 1064 25.086 1.091 -4.692 +ATOM 3236 O HOH 1065 25.421 1.882 -2.011 +ATOM 3237 H1 HOH 1065 25.883 2.190 -2.791 +ATOM 3238 H2 HOH 1065 24.884 1.153 -2.322 +ATOM 3239 O HOH 1066 25.421 1.882 1.091 +ATOM 3240 H1 HOH 1066 25.310 1.245 0.385 +ATOM 3241 H2 HOH 1066 24.659 1.751 1.655 +ATOM 3242 O HOH 1067 25.421 1.882 4.193 +ATOM 3243 H1 HOH 1067 25.480 1.170 4.830 +ATOM 3244 H2 HOH 1067 24.502 2.146 4.213 +ATOM 3245 O HOH 1068 25.421 1.882 7.295 +ATOM 3246 H1 HOH 1068 25.606 2.758 6.956 +ATOM 3247 H2 HOH 1068 24.484 1.892 7.490 +ATOM 3248 O HOH 1069 25.421 4.984 -14.419 +ATOM 3249 H1 HOH 1069 25.859 4.412 -13.789 +ATOM 3250 H2 HOH 1069 24.604 4.532 -14.626 +ATOM 3251 O HOH 1070 25.421 4.984 -11.317 +ATOM 3252 H1 HOH 1070 25.013 4.175 -11.010 +ATOM 3253 H2 HOH 1070 25.991 5.254 -10.598 +ATOM 3254 O HOH 1071 25.421 4.984 -8.215 +ATOM 3255 H1 HOH 1071 26.176 4.672 -7.717 +ATOM 3256 H2 HOH 1071 25.182 4.246 -8.776 +ATOM 3257 O HOH 1072 25.421 4.984 -5.113 +ATOM 3258 H1 HOH 1072 25.914 4.441 -5.728 +ATOM 3259 H2 HOH 1072 25.551 4.563 -4.264 +ATOM 3260 O HOH 1073 25.421 4.984 -2.011 +ATOM 3261 H1 HOH 1073 26.193 4.471 -2.252 +ATOM 3262 H2 HOH 1073 25.071 5.296 -2.845 +ATOM 3263 O HOH 1074 25.421 4.984 1.091 +ATOM 3264 H1 HOH 1074 25.752 4.109 0.888 +ATOM 3265 H2 HOH 1074 26.103 5.377 1.636 +ATOM 3266 O HOH 1075 25.421 4.984 4.193 +ATOM 3267 H1 HOH 1075 26.130 4.423 3.878 +ATOM 3268 H2 HOH 1075 25.866 5.751 4.555 +ATOM 3269 O HOH 1076 25.421 4.984 7.295 +ATOM 3270 H1 HOH 1076 25.995 4.976 6.530 +ATOM 3271 H2 HOH 1076 25.990 5.247 8.019 +ATOM 3272 O HOH 1077 25.421 4.984 10.397 +ATOM 3273 H1 HOH 1077 26.055 5.536 9.939 +ATOM 3274 H2 HOH 1077 24.709 4.865 9.769 +ATOM 3275 O HOH 1078 25.421 8.086 -11.317 +ATOM 3276 H1 HOH 1078 25.115 8.760 -11.924 +ATOM 3277 H2 HOH 1078 25.693 8.570 -10.538 +ATOM 3278 O HOH 1079 25.421 8.086 -8.215 +ATOM 3279 H1 HOH 1079 24.775 7.727 -8.822 +ATOM 3280 H2 HOH 1079 26.068 7.388 -8.113 +ATOM 3281 O HOH 1080 25.421 8.086 -5.113 +ATOM 3282 H1 HOH 1080 24.502 8.194 -4.870 +ATOM 3283 H2 HOH 1080 25.742 8.979 -5.240 +ATOM 3284 O HOH 1081 25.421 8.086 -2.011 +ATOM 3285 H1 HOH 1081 26.133 7.451 -1.940 +ATOM 3286 H2 HOH 1081 25.552 8.499 -2.865 +ATOM 3287 O HOH 1082 25.421 8.086 1.091 +ATOM 3288 H1 HOH 1082 26.238 7.756 1.465 +ATOM 3289 H2 HOH 1082 25.694 8.789 0.502 +ATOM 3290 O HOH 1083 25.421 8.086 4.193 +ATOM 3291 H1 HOH 1083 24.646 7.589 3.933 +ATOM 3292 H2 HOH 1083 25.147 9.001 4.144 +ATOM 3293 O HOH 1084 25.421 8.086 7.295 +ATOM 3294 H1 HOH 1084 26.084 7.411 7.439 +ATOM 3295 H2 HOH 1084 24.685 7.820 7.846 +ATOM 3296 O HOH 1085 25.421 11.188 -11.317 +ATOM 3297 H1 HOH 1085 25.880 10.632 -11.946 +ATOM 3298 H2 HOH 1085 25.637 10.813 -10.463 +ATOM 3299 O HOH 1086 25.421 11.188 -8.215 +ATOM 3300 H1 HOH 1086 26.178 10.695 -8.531 +ATOM 3301 H2 HOH 1086 24.984 10.594 -7.606 +ATOM 3302 O HOH 1087 25.421 11.188 -5.113 +ATOM 3303 H1 HOH 1087 26.226 11.703 -5.058 +ATOM 3304 H2 HOH 1087 25.180 11.219 -6.039 +ATOM 3305 O HOH 1088 25.421 11.188 -2.011 +ATOM 3306 H1 HOH 1088 25.157 10.396 -2.478 +ATOM 3307 H2 HOH 1088 26.297 10.991 -1.680 +ATOM 3308 O HOH 1089 25.421 11.188 1.091 +ATOM 3309 H1 HOH 1089 26.050 11.567 1.705 +ATOM 3310 H2 HOH 1089 25.906 10.489 0.653 +ATOM 3311 O HOH 1090 25.421 11.188 4.193 +ATOM 3312 H1 HOH 1090 24.713 10.710 4.623 +ATOM 3313 H2 HOH 1090 25.620 11.910 4.789 +ATOM 3314 O HOH 1091 25.421 11.188 7.295 +ATOM 3315 H1 HOH 1091 25.778 10.300 7.272 +ATOM 3316 H2 HOH 1091 24.863 11.243 6.520 +ATOM 3317 O HOH 1092 25.421 14.290 -8.215 +ATOM 3318 H1 HOH 1092 25.796 14.837 -7.525 +ATOM 3319 H2 HOH 1092 24.662 13.875 -7.806 +ATOM 3320 O HOH 1093 25.421 14.290 -5.113 +ATOM 3321 H1 HOH 1093 24.674 14.454 -4.537 +ATOM 3322 H2 HOH 1093 25.430 13.340 -5.231 +ATOM 3323 O HOH 1094 25.421 14.290 -2.011 +ATOM 3324 H1 HOH 1094 26.273 14.723 -2.071 +ATOM 3325 H2 HOH 1094 25.194 14.079 -2.916 +ATOM 3326 O HOH 1095 25.421 14.290 1.091 +ATOM 3327 H1 HOH 1095 25.221 13.664 1.786 +ATOM 3328 H2 HOH 1095 24.710 14.183 0.460 +ATOM 3329 O HOH 1096 25.421 14.290 4.193 +ATOM 3330 H1 HOH 1096 25.188 14.581 5.075 +ATOM 3331 H2 HOH 1096 26.162 13.699 4.324 +ATOM 3332 O HOH 1097 25.421 17.392 -2.011 +ATOM 3333 H1 HOH 1097 25.964 17.957 -2.561 +ATOM 3334 H2 HOH 1097 26.046 16.828 -1.557 +ATOM 3335 O HOH 1098 28.523 -1.220 -5.113 +ATOM 3336 H1 HOH 1098 29.208 -1.241 -4.445 +ATOM 3337 H2 HOH 1098 28.173 -2.111 -5.125 +ATOM 3338 O HOH 1099 28.523 -1.220 -2.011 +ATOM 3339 H1 HOH 1099 28.430 -0.467 -1.427 +ATOM 3340 H2 HOH 1099 28.763 -1.944 -1.433 +ATOM 3341 O HOH 1100 28.523 -1.220 1.091 +ATOM 3342 H1 HOH 1100 28.373 -0.386 0.647 +ATOM 3343 H2 HOH 1100 28.501 -1.873 0.391 +ATOM 3344 O HOH 1101 28.523 1.882 -8.215 +ATOM 3345 H1 HOH 1101 27.893 1.224 -7.922 +ATOM 3346 H2 HOH 1101 28.670 1.678 -9.139 +ATOM 3347 O HOH 1102 28.523 1.882 -5.113 +ATOM 3348 H1 HOH 1102 29.265 2.159 -5.650 +ATOM 3349 H2 HOH 1102 28.201 2.691 -4.717 +ATOM 3350 O HOH 1103 28.523 1.882 -2.011 +ATOM 3351 H1 HOH 1103 27.899 1.161 -1.932 +ATOM 3352 H2 HOH 1103 28.261 2.340 -2.809 +ATOM 3353 O HOH 1104 28.523 1.882 1.091 +ATOM 3354 H1 HOH 1104 28.631 1.188 0.441 +ATOM 3355 H2 HOH 1104 29.400 2.251 1.195 +ATOM 3356 O HOH 1105 28.523 1.882 4.193 +ATOM 3357 H1 HOH 1105 28.142 2.455 3.528 +ATOM 3358 H2 HOH 1105 27.920 1.141 4.247 +ATOM 3359 O HOH 1106 28.523 4.984 -8.215 +ATOM 3360 H1 HOH 1106 28.189 4.243 -7.710 +ATOM 3361 H2 HOH 1106 29.434 4.756 -8.402 +ATOM 3362 O HOH 1107 28.523 4.984 -5.113 +ATOM 3363 H1 HOH 1107 27.954 4.509 -5.718 +ATOM 3364 H2 HOH 1107 29.395 4.921 -5.504 +ATOM 3365 O HOH 1108 28.523 4.984 -2.011 +ATOM 3366 H1 HOH 1108 28.756 5.229 -1.116 +ATOM 3367 H2 HOH 1108 29.120 5.491 -2.561 +ATOM 3368 O HOH 1109 28.523 4.984 1.091 +ATOM 3369 H1 HOH 1109 28.099 4.521 1.813 +ATOM 3370 H2 HOH 1109 28.340 4.447 0.320 +ATOM 3371 O HOH 1110 28.523 4.984 4.193 +ATOM 3372 H1 HOH 1110 28.737 5.356 5.049 +ATOM 3373 H2 HOH 1110 27.567 4.974 4.168 +ATOM 3374 O HOH 1111 28.523 8.086 -8.215 +ATOM 3375 H1 HOH 1111 28.711 7.495 -7.486 +ATOM 3376 H2 HOH 1111 27.840 7.641 -8.715 +ATOM 3377 O HOH 1112 28.523 8.086 -5.113 +ATOM 3378 H1 HOH 1112 28.841 8.732 -5.744 +ATOM 3379 H2 HOH 1112 28.020 7.465 -5.639 +ATOM 3380 O HOH 1113 28.523 8.086 -2.011 +ATOM 3381 H1 HOH 1113 27.937 8.837 -1.925 +ATOM 3382 H2 HOH 1113 29.149 8.347 -2.687 +ATOM 3383 O HOH 1114 28.523 8.086 1.091 +ATOM 3384 H1 HOH 1114 27.878 8.182 0.391 +ATOM 3385 H2 HOH 1114 28.748 8.984 1.335 +ATOM 3386 O HOH 1115 28.523 8.086 4.193 +ATOM 3387 H1 HOH 1115 29.191 8.396 4.805 +ATOM 3388 H2 HOH 1115 28.990 7.975 3.365 +ATOM 3389 O HOH 1116 28.523 11.188 -5.113 +ATOM 3390 H1 HOH 1116 27.826 11.833 -4.992 +ATOM 3391 H2 HOH 1116 29.317 11.711 -5.228 +ATOM 3392 O HOH 1117 28.523 11.188 -2.011 +ATOM 3393 H1 HOH 1117 29.317 11.192 -1.476 +ATOM 3394 H2 HOH 1117 28.835 11.028 -2.902 +ATOM 3395 O HOH 1118 28.523 11.188 1.091 +ATOM 3396 H1 HOH 1118 28.107 12.033 0.921 +ATOM 3397 H2 HOH 1118 29.115 11.059 0.350 diff --git a/tests/test1/nc4/lig_w.top b/tests/test1/nc4/lig_w.top new file mode 100644 index 0000000..8d4e734 --- /dev/null +++ b/tests/test1/nc4/lig_w.top @@ -0,0 +1,6399 @@ +Q topology file +TITLE lig_w +DATE 20190124 +VERSION 6.01 +LIB_FILES lig.lib;qoplsaa.lib +FORCEFIELD Q-OPLSAA +FF_TYPE 2 +PRM_FILE qoplsaa.prm +END of header + 3397 46 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) + 14.157 4.397 -0.972 12.973 3.895 -1.402 + 12.074 4.946 -1.543 12.746 6.108 -1.192 + 12.105 7.355 -1.227 10.756 7.400 -1.631 + 10.052 6.221 -1.995 10.729 4.976 -1.946 + 8.695 6.291 -2.397 8.016 7.299 -2.088 + 8.149 5.289 -3.141 6.874 5.218 -3.607 + 6.681 4.675 -4.889 5.389 4.539 -5.442 + 4.282 4.952 -4.668 4.442 5.486 -3.370 + 5.749 5.607 -2.852 3.319 5.883 -2.605 + 3.444 6.326 -1.440 5.210 3.999 -6.738 + 4.072 3.873 -7.244 14.042 5.744 -0.844 + 14.950 6.527 -0.489 12.725 2.689 -1.627 + 15.341 3.637 -0.718 15.683 3.612 0.718 + 16.878 4.182 1.197 17.169 4.142 2.522 + 16.348 3.567 3.435 15.143 2.982 3.016 + 14.817 3.008 1.650 12.602 8.209 -0.968 + 10.285 8.306 -1.659 10.256 4.105 -2.193 + 8.744 4.571 -3.405 7.497 4.379 -5.429 + 3.340 4.859 -5.056 5.887 5.978 -1.910 + 15.207 2.606 -1.054 16.159 4.068 -1.300 + 17.529 4.630 0.551 16.606 3.559 4.422 + 14.515 2.546 3.691 13.944 2.586 1.333 + 2.153 5.803 -3.060 6.186 3.623 -7.431 + -8.701 -1.220 -5.113 -7.921 -1.477 -4.621 + -8.875 -1.962 -5.692 -8.701 -1.220 -2.011 + -8.335 -1.836 -2.645 -8.343 -1.500 -1.169 + -8.701 -1.220 1.091 -8.866 -0.818 1.944 + -9.502 -1.059 0.592 -8.701 1.882 -8.215 + -8.761 2.505 -7.491 -7.944 1.338 -8.002 + -8.701 1.882 -5.113 -9.001 2.598 -5.674 + -8.343 1.235 -5.720 -8.701 1.882 -2.011 + -8.297 1.783 -1.149 -8.312 1.186 -2.540 + -8.701 1.882 1.091 -9.140 2.466 1.709 + -8.290 1.216 1.641 -8.701 1.882 4.193 + -8.326 1.514 3.394 -9.419 2.436 3.888 + -8.701 4.984 -8.215 -9.434 4.372 -8.288 + -9.030 5.798 -8.595 -8.701 4.984 -5.113 + -8.017 4.628 -5.679 -8.276 5.702 -4.645 + -8.701 4.984 -2.011 -8.862 5.851 -1.640 + -9.536 4.735 -2.408 -8.701 4.984 1.091 + -9.081 4.201 0.693 -8.183 5.381 0.391 + -8.701 4.984 4.193 -8.264 4.729 5.005 + -9.593 5.208 4.460 -8.701 8.086 -8.215 + -9.544 7.972 -8.655 -8.082 7.590 -8.750 + -8.701 8.086 -5.113 -9.056 8.553 -5.869 + -7.798 8.394 -5.042 -8.701 8.086 -2.011 + -8.106 8.343 -2.715 -8.594 8.765 -1.346 + -8.701 8.086 1.091 -8.313 7.556 0.395 + -9.641 8.073 0.907 -8.701 8.086 4.193 + -8.070 8.657 3.756 -8.398 7.199 4.000 + -8.701 11.188 -5.113 -7.987 11.816 -5.216 + -9.366 11.661 -4.612 -8.701 11.188 -2.011 + -8.853 10.967 -1.092 -9.578 11.254 -2.389 + -8.701 11.188 1.091 -8.024 10.557 1.333 + -9.320 10.685 0.562 -5.599 -7.424 -2.011 + -4.994 -6.732 -2.275 -5.934 -7.778 -2.835 + -5.599 -4.322 -8.215 -5.074 -4.723 -7.523 + -5.205 -4.637 -9.028 -5.599 -4.322 -5.113 + -6.116 -3.946 -4.400 -6.064 -4.062 -5.908 + -5.599 -4.322 -2.011 -5.032 -4.807 -1.412 + -4.998 -3.799 -2.540 -5.599 -4.322 1.091 + -5.397 -3.708 0.386 -6.270 -4.898 0.723 + -5.599 -4.322 4.193 -4.827 -4.358 4.757 + -6.065 -3.535 4.474 -5.599 -1.220 -11.317 + -6.199 -1.901 -11.014 -6.073 -0.401 -11.173 + -5.599 -1.220 -8.215 -5.765 -1.136 -7.276 + -5.314 -2.126 -8.329 -5.599 -1.220 -5.113 + -6.452 -0.889 -5.395 -5.806 -1.938 -4.515 + -5.599 -1.220 -2.011 -5.648 -0.408 -1.507 + -6.133 -1.053 -2.787 -5.599 -1.220 1.091 + -5.246 -1.931 1.626 -5.162 -1.317 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34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 + 8 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 + 34 8 8 34 8 8 34 8 8 34 8 8 34 8 8 34 + 8 8 34 8 8 + 3400 49 = No. of bonds, no. of solute bonds. i - j - icode: (5 per line) + 1 2 1 1 22 1 1 25 2 2 3 3 2 24 4 + 3 4 5 3 8 5 4 5 5 4 22 3 5 6 5 + 5 32 6 6 7 5 6 33 6 7 8 5 7 9 3 + 8 34 6 9 10 4 9 11 1 11 12 7 11 35 8 + 12 13 5 12 17 5 13 14 5 13 36 6 14 15 5 + 14 20 3 15 16 5 15 37 6 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3390 13 3389 3391 13 3390 3391 14 3392 3393 13 + 3392 3394 13 3393 3394 14 3395 3396 13 3395 3397 13 3396 3397 14 + 14 = No. of bond codes. Parameters: + 1 980.000 1.3350 + 2 674.000 1.4490 + 3 800.000 1.4900 + 4 1140.000 1.2290 + 5 938.000 1.4000 + 6 734.000 1.0800 + 7 720.000 1.4040 + 8 868.000 1.0100 + 9 1312.000 1.2500 + 10 634.000 1.5100 + 11 680.000 1.0900 + 12 966.000 1.3390 + 13 1106.000 0.9570 + 14 0.000 1.5183 + 1196 79 = No. of angles, no. of solute angles. i - j - k - icode: (3 per line) + 2 1 22 1 2 1 25 2 1 2 3 3 + 1 2 24 4 22 1 25 2 1 22 4 3 + 1 22 23 4 1 25 26 5 1 25 39 6 + 1 25 40 6 3 2 24 7 2 3 4 8 + 2 3 8 8 4 3 8 9 3 4 5 9 + 3 4 22 8 3 8 7 9 3 8 34 10 + 5 4 22 8 4 5 6 9 4 5 32 10 + 4 22 23 7 6 5 32 10 5 6 7 9 + 5 6 33 10 7 6 33 10 6 7 8 9 + 6 7 9 8 8 7 9 8 7 8 34 10 + 7 9 10 7 7 9 11 3 10 9 11 4 + 9 11 12 11 9 11 35 12 12 11 35 13 + 11 12 13 14 11 12 17 14 13 12 17 9 + 12 13 14 9 12 13 36 10 12 17 16 9 + 12 17 38 10 14 13 36 10 13 14 15 9 + 13 14 20 8 15 14 20 8 14 15 16 9 + 14 15 37 10 14 20 21 7 14 20 46 7 + 16 15 37 10 15 16 17 9 15 16 18 8 + 17 16 18 8 16 17 38 10 16 18 19 7 + 16 18 45 7 19 18 45 15 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3058 21 + 3060 3059 3061 21 3063 3062 3064 21 3066 3065 3067 21 + 3069 3068 3070 21 3072 3071 3073 21 3075 3074 3076 21 + 3078 3077 3079 21 3081 3080 3082 21 3084 3083 3085 21 + 3087 3086 3088 21 3090 3089 3091 21 3093 3092 3094 21 + 3096 3095 3097 21 3099 3098 3100 21 3102 3101 3103 21 + 3105 3104 3106 21 3108 3107 3109 21 3111 3110 3112 21 + 3114 3113 3115 21 3117 3116 3118 21 3120 3119 3121 21 + 3123 3122 3124 21 3126 3125 3127 21 3129 3128 3130 21 + 3132 3131 3133 21 3135 3134 3136 21 3138 3137 3139 21 + 3141 3140 3142 21 3144 3143 3145 21 3147 3146 3148 21 + 3150 3149 3151 21 3153 3152 3154 21 3156 3155 3157 21 + 3159 3158 3160 21 3162 3161 3163 21 3165 3164 3166 21 + 3168 3167 3169 21 3171 3170 3172 21 3174 3173 3175 21 + 3177 3176 3178 21 3180 3179 3181 21 3183 3182 3184 21 + 3186 3185 3187 21 3189 3188 3190 21 3192 3191 3193 21 + 3195 3194 3196 21 3198 3197 3199 21 3201 3200 3202 21 + 3204 3203 3205 21 3207 3206 3208 21 3210 3209 3211 21 + 3213 3212 3214 21 3216 3215 3217 21 3219 3218 3220 21 + 3222 3221 3223 21 3225 3224 3226 21 3228 3227 3229 21 + 3231 3230 3232 21 3234 3233 3235 21 3237 3236 3238 21 + 3240 3239 3241 21 3243 3242 3244 21 3246 3245 3247 21 + 3249 3248 3250 21 3252 3251 3253 21 3255 3254 3256 21 + 3258 3257 3259 21 3261 3260 3262 21 3264 3263 3265 21 + 3267 3266 3268 21 3270 3269 3271 21 3273 3272 3274 21 + 3276 3275 3277 21 3279 3278 3280 21 3282 3281 3283 21 + 3285 3284 3286 21 3288 3287 3289 21 3291 3290 3292 21 + 3294 3293 3295 21 3297 3296 3298 21 3300 3299 3301 21 + 3303 3302 3304 21 3306 3305 3307 21 3309 3308 3310 21 + 3312 3311 3313 21 3315 3314 3316 21 3318 3317 3319 21 + 3321 3320 3322 21 3324 3323 3325 21 3327 3326 3328 21 + 3330 3329 3331 21 3333 3332 3334 21 3336 3335 3337 21 + 3339 3338 3340 21 3342 3341 3343 21 3345 3344 3346 21 + 3348 3347 3349 21 3351 3350 3352 21 3354 3353 3355 21 + 3357 3356 3358 21 3360 3359 3361 21 3363 3362 3364 21 + 3366 3365 3367 21 3369 3368 3370 21 3372 3371 3373 21 + 3375 3374 3376 21 3378 3377 3379 21 3381 3380 3382 21 + 3384 3383 3385 21 3387 3386 3388 21 3390 3389 3391 21 + 3393 3392 3394 21 3396 3395 3397 21 + 21 = No. of angle codes. Parameters: + 1 140.000 121.374 0.000 0.00000 + 2 100.000 121.900 0.000 0.00000 + 3 150.000 113.921 0.000 0.00000 + 4 160.000 122.900 0.000 0.00000 + 5 150.000 111.964 0.000 0.00000 + 6 70.000 109.500 0.000 0.00000 + 7 160.000 120.400 0.000 0.00000 + 8 170.000 120.000 0.000 0.00000 + 9 126.000 120.000 0.000 0.00000 + 10 70.000 120.000 0.000 0.00000 + 11 130.000 121.965 0.000 0.00000 + 12 70.000 119.800 0.000 0.00000 + 13 90.000 118.236 0.000 0.00000 + 14 140.000 119.019 0.000 0.00000 + 15 160.000 126.000 0.000 0.00000 + 16 140.000 120.000 0.000 0.00000 + 17 66.000 107.800 0.000 0.00000 + 18 140.000 124.000 0.000 0.00000 + 19 70.000 116.000 0.000 0.00000 + 20 140.000 117.000 0.000 0.00000 + 21 200.000 104.520 0.000 0.00000 + 348 348 = No. of torsions, solute torsions. i - j - k - l - icode: (2 per line) + 22 1 2 3 1 22 1 2 3 2 + 22 1 2 3 3 22 1 2 24 1 + 22 1 2 24 4 22 1 2 24 3 + 25 1 2 3 5 25 1 2 3 6 + 25 1 2 3 3 25 1 2 24 1 + 25 1 2 24 7 25 1 2 24 3 + 2 1 22 4 1 2 1 22 4 2 + 2 1 22 4 3 2 1 22 23 1 + 2 1 22 23 4 2 1 22 23 3 + 25 1 22 4 5 25 1 22 4 6 + 25 1 22 4 3 25 1 22 23 1 + 25 1 22 23 7 25 1 22 23 3 + 2 1 25 26 8 2 1 25 26 9 + 2 1 25 26 10 2 1 25 39 1 + 2 1 25 39 11 2 1 25 39 3 + 2 1 25 40 1 2 1 25 40 11 + 2 1 25 40 3 22 1 25 26 8 + 22 1 25 26 9 22 1 25 26 10 + 22 1 25 39 1 22 1 25 39 11 + 22 1 25 39 3 22 1 25 40 1 + 22 1 25 40 11 22 1 25 40 3 + 1 2 3 4 12 1 2 3 4 13 + 1 2 3 4 14 1 2 3 8 12 + 1 2 3 8 13 1 2 3 8 14 + 24 2 3 4 1 24 2 3 4 15 + 24 2 3 4 3 24 2 3 8 1 + 24 2 3 8 15 24 2 3 8 3 + 2 3 4 5 1 2 3 4 5 16 + 2 3 4 5 3 2 3 4 22 1 + 2 3 4 22 16 2 3 4 22 3 + 8 3 4 5 1 8 3 4 5 16 + 8 3 4 5 3 8 3 4 22 1 + 8 3 4 22 16 8 3 4 22 3 + 2 3 8 7 1 2 3 8 7 16 + 2 3 8 7 3 2 3 8 34 1 + 2 3 8 34 16 2 3 8 34 3 + 4 3 8 7 1 4 3 8 7 16 + 4 3 8 7 3 4 3 8 34 1 + 4 3 8 34 16 4 3 8 34 3 + 3 4 5 6 1 3 4 5 6 16 + 3 4 5 6 3 3 4 5 32 1 + 3 4 5 32 16 3 4 5 32 3 + 22 4 5 6 1 22 4 5 6 16 + 22 4 5 6 3 22 4 5 32 1 + 22 4 5 32 16 22 4 5 32 3 + 3 4 22 1 12 3 4 22 1 13 + 3 4 22 1 14 3 4 22 23 1 + 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Parameters: + 1 0.000 -1.000 0.000 1 + 2 2.450 -2.000 180.000 1 + 3 0.000 3.000 0.000 1 + 4 2.223 -2.000 180.000 1 + 5 1.498 -1.000 0.000 1 + 6 1.540 -2.000 180.000 1 + 7 3.045 -2.000 180.000 1 + 8 -4.780 -1.000 0.000 1 + 9 1.513 -2.000 180.000 1 + 10 -0.241 3.000 0.000 1 + 11 0.000 -2.000 180.000 1 + 12 0.757 -1.000 0.000 1 + 13 0.346 -2.000 180.000 1 + 14 0.330 3.000 0.000 1 + 15 1.050 -2.000 180.000 1 + 16 3.625 -2.000 180.000 1 + 17 0.760 -1.000 0.000 1 + 18 4.116 -2.000 180.000 1 + 19 2.567 -2.000 180.000 1 + 20 0.040 -2.000 180.000 1 + 21 1.001 -1.000 0.000 1 + 22 0.851 -2.000 180.000 1 + 23 0.978 -2.000 180.000 1 + 24 -0.245 -1.000 0.000 1 + 25 0.483 -2.000 180.000 1 + 26 0.089 3.000 0.000 1 + 24 24 = No. of impropers, solute impr. i - j - k - l - icode: (2 per line) + 25 1 2 22 1 1 2 3 24 2 + 4 3 8 2 3 5 4 22 3 4 + 6 5 32 4 5 7 6 33 5 6 + 8 7 9 6 7 7 8 34 3 8 + 7 9 11 10 9 35 11 9 12 10 + 13 12 17 11 11 14 13 36 12 12 + 15 14 20 13 13 16 15 37 14 14 + 17 16 18 15 15 16 17 38 12 16 + 45 18 16 19 17 46 20 14 21 18 + 1 22 4 23 19 27 26 31 25 20 + 28 27 41 26 21 30 29 42 28 22 + 31 30 43 29 23 30 31 44 26 24 + 24 2 = No. of improper codes, type (1=harmonic,2=periodic). Parameters: + 1 1.000 180.000 + 2 10.500 180.000 + 3 4.000 180.000 + 4 4.000 180.000 + 5 1.100 180.000 + 6 1.100 180.000 + 7 4.000 180.000 + 8 1.100 180.000 + 9 10.500 180.000 + 10 1.000 180.000 + 11 4.000 180.000 + 12 1.100 180.000 + 13 4.000 180.000 + 14 1.100 180.000 + 15 4.000 180.000 + 16 1.100 180.000 + 17 10.500 180.000 + 18 10.500 180.000 + 19 10.500 180.000 + 20 4.000 180.000 + 21 1.100 180.000 + 22 1.100 180.000 + 23 1.100 180.000 + 24 1.100 180.000 + 3397 = No. of atomic charges +-0.3150 0.7455 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 0.6150 -0.5000 +-0.3850 0.0850 -0.1150 -0.1150 -0.1150 -0.1150 -0.1150 0.7150 -0.8000 0.7150 +-0.8000 0.7455 -0.5080 -0.5080 0.1130 -0.4550 0.4730 -0.6780 0.4730 -0.4470 + 0.2270 0.1150 0.1150 0.1150 0.3000 0.1150 0.1150 0.1150 0.0600 0.0600 + 0.0120 0.0120 0.1550 0.0650 -0.8000 -0.8000 -0.8340 0.4170 0.4170 -0.8340 + 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 + 0.4170 -0.8340 0.4170 0.4170 -0.8340 0.4170 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3 3017 + 3017 3018 3019 + 3 3020 + 3020 3021 3022 + 3 3023 + 3023 3024 3025 + 3 3026 + 3026 3027 3028 + 3 3029 + 3029 3030 3031 + 3 3032 + 3032 3033 3034 + 3 3035 + 3035 3036 3037 + 3 3038 + 3038 3039 3040 + 3 3041 + 3041 3042 3043 + 3 3044 + 3044 3045 3046 + 3 3047 + 3047 3048 3049 + 3 3050 + 3050 3051 3052 + 3 3053 + 3053 3054 3055 + 3 3056 + 3056 3057 3058 + 3 3059 + 3059 3060 3061 + 3 3062 + 3062 3063 3064 + 3 3065 + 3065 3066 3067 + 3 3068 + 3068 3069 3070 + 3 3071 + 3071 3072 3073 + 3 3074 + 3074 3075 3076 + 3 3077 + 3077 3078 3079 + 3 3080 + 3080 3081 3082 + 3 3083 + 3083 3084 3085 + 3 3086 + 3086 3087 3088 + 3 3089 + 3089 3090 3091 + 3 3092 + 3092 3093 3094 + 3 3095 + 3095 3096 3097 + 3 3098 + 3098 3099 3100 + 3 3101 + 3101 3102 3103 + 3 3104 + 3104 3105 3106 + 3 3107 + 3107 3108 3109 + 3 3110 + 3110 3111 3112 + 3 3113 + 3113 3114 3115 + 3 3116 + 3116 3117 3118 + 3 3119 + 3119 3120 3121 + 3 3122 + 3122 3123 3124 + 3 3125 + 3125 3126 3127 + 3 3128 + 3128 3129 3130 + 3 3131 + 3131 3132 3133 + 3 3134 + 3134 3135 3136 + 3 3137 + 3137 3138 3139 + 3 3140 + 3140 3141 3142 + 3 3143 + 3143 3144 3145 + 3 3146 + 3146 3147 3148 + 3 3149 + 3149 3150 3151 + 3 3152 + 3152 3153 3154 + 3 3155 + 3155 3156 3157 + 3 3158 + 3158 3159 3160 + 3 3161 + 3161 3162 3163 + 3 3164 + 3164 3165 3166 + 3 3167 + 3167 3168 3169 + 3 3170 + 3170 3171 3172 + 3 3173 + 3173 3174 3175 + 3 3176 + 3176 3177 3178 + 3 3179 + 3179 3180 3181 + 3 3182 + 3182 3183 3184 + 3 3185 + 3185 3186 3187 + 3 3188 + 3188 3189 3190 + 3 3191 + 3191 3192 3193 + 3 3194 + 3194 3195 3196 + 3 3197 + 3197 3198 3199 + 3 3200 + 3200 3201 3202 + 3 3203 + 3203 3204 3205 + 3 3206 + 3206 3207 3208 + 3 3209 + 3209 3210 3211 + 3 3212 + 3212 3213 3214 + 3 3215 + 3215 3216 3217 + 3 3218 + 3218 3219 3220 + 3 3221 + 3221 3222 3223 + 3 3224 + 3224 3225 3226 + 3 3227 + 3227 3228 3229 + 3 3230 + 3230 3231 3232 + 3 3233 + 3233 3234 3235 + 3 3236 + 3236 3237 3238 + 3 3239 + 3239 3240 3241 + 3 3242 + 3242 3243 3244 + 3 3245 + 3245 3246 3247 + 3 3248 + 3248 3249 3250 + 3 3251 + 3251 3252 3253 + 3 3254 + 3254 3255 3256 + 3 3257 + 3257 3258 3259 + 3 3260 + 3260 3261 3262 + 3 3263 + 3263 3264 3265 + 3 3266 + 3266 3267 3268 + 3 3269 + 3269 3270 3271 + 3 3272 + 3272 3273 3274 + 3 3275 + 3275 3276 3277 + 3 3278 + 3278 3279 3280 + 3 3281 + 3281 3282 3283 + 3 3284 + 3284 3285 3286 + 3 3287 + 3287 3288 3289 + 3 3290 + 3290 3291 3292 + 3 3293 + 3293 3294 3295 + 3 3296 + 3296 3297 3298 + 3 3299 + 3299 3300 3301 + 3 3302 + 3302 3303 3304 + 3 3305 + 3305 3306 3307 + 3 3308 + 3308 3309 3310 + 3 3311 + 3311 3312 3313 + 3 3314 + 3314 3315 3316 + 3 3317 + 3317 3318 3319 + 3 3320 + 3320 3321 3322 + 3 3323 + 3323 3324 3325 + 3 3326 + 3326 3327 3328 + 3 3329 + 3329 3330 3331 + 3 3332 + 3332 3333 3334 + 3 3335 + 3335 3336 3337 + 3 3338 + 3338 3339 3340 + 3 3341 + 3341 3342 3343 + 3 3344 + 3344 3345 3346 + 3 3347 + 3347 3348 3349 + 3 3350 + 3350 3351 3352 + 3 3353 + 3353 3354 3355 + 3 3356 + 3356 3357 3358 + 3 3359 + 3359 3360 3361 + 3 3362 + 3362 3363 3364 + 3 3365 + 3365 3366 3367 + 3 3368 + 3368 3369 3370 + 3 3371 + 3371 3372 3373 + 3 3374 + 3374 3375 3376 + 3 3377 + 3377 3378 3379 + 3 3380 + 3380 3381 3382 + 3 3383 + 3383 3384 3385 + 3 3386 + 3386 3387 3388 + 3 3389 + 3389 3390 3391 + 3 3392 + 3392 3393 3394 + 3 3395 + 3395 3396 3397 + 93 = No. of atom types + 1 = vdW combination rule (1 = Geom. / 2 = Arit.) + 0.50000 332.0000 = Electrostatic 1-4 scaling factor and Coulomb constant +Masses: + 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 + 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 + 12.010 12.010 12.010 12.010 14.010 14.010 14.010 14.010 14.010 16.000 + 16.000 16.000 16.000 16.000 16.000 16.000 16.000 16.000 32.060 32.060 + 14.010 14.010 14.010 40.080 30.970 53.370 24.310 14.010 12.010 12.010 + 12.010 12.010 12.010 12.010 12.010 12.010 16.000 14.010 12.010 12.010 + 12.010 12.010 12.010 12.010 12.010 16.000 12.010 16.000 12.010 16.000 + 16.000 12.010 12.010 12.010 14.010 12.010 12.010 12.010 1.010 1.010 + 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 + 1.010 16.000 16.000 +sqrt (Aii) normal: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 37.00 971.75 + 1802.24 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 1802.24 + 616.44 971.75 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 + 1802.24 616.44 1802.24 616.44 1802.24 616.44 616.44 944.52 + 1059.13 1059.13 971.75 1059.13 1059.13 1059.13 69.58 69.58 + 69.58 0.01 69.58 69.58 69.58 84.57 84.57 69.58 + 69.58 69.58 69.58 616.44 616.44 +sqrt (Bii) normal: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 8.32 28.31 + 34.18 23.67 23.67 23.67 23.67 23.67 23.67 34.18 + 23.77 28.31 23.67 23.67 23.67 23.67 23.67 23.67 + 34.18 23.77 34.18 23.77 34.18 23.77 23.77 22.03 + 23.67 23.67 28.31 23.67 23.67 23.67 4.91 4.91 + 4.91 0.04 4.91 4.91 4.91 5.41 5.41 4.91 + 4.91 4.91 4.91 23.77 23.77 +sqrt (Aii) polar: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 0.00 971.75 + 1802.24 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 1802.24 + 616.44 971.75 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 + 1802.24 616.44 1802.24 616.44 1802.24 616.44 616.44 944.52 + 1059.13 1059.13 971.75 1059.13 1059.13 1059.13 69.58 69.58 + 69.58 0.01 69.58 69.58 69.58 84.57 84.57 69.58 + 69.58 69.58 69.58 616.44 616.44 +sqrt (Bii) polar: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 8.32 28.31 + 34.18 23.67 23.67 23.67 23.67 23.67 23.67 34.18 + 23.77 28.31 23.67 23.67 23.67 23.67 23.67 23.67 + 34.18 23.77 34.18 23.77 34.18 23.77 23.77 22.03 + 23.67 23.67 28.31 23.67 23.67 23.67 4.91 4.91 + 4.91 0.04 4.91 4.91 4.91 5.41 5.41 4.91 + 4.91 4.91 4.91 23.77 23.77 +sqrt (Aii) 1-4: + 0.00 0.00 49.20 59.80 59.80 59.80 0.00 0.00 + 0.00 0.00 1274.38 1274.38 1274.38 748.92 780.35 748.92 + 748.92 748.92 748.92 667.88 667.88 748.92 748.92 748.92 + 687.13 687.13 687.13 687.13 687.13 435.89 435.89 537.86 + 488.17 539.45 435.89 435.89 435.89 425.08 1415.32 1415.32 + 687.13 687.13 753.05 186.75 1730.85 2488.13 26.16 687.13 + 1274.38 748.92 748.92 748.92 748.92 748.92 748.92 1274.38 + 435.89 687.13 748.92 748.92 748.92 748.92 748.92 748.92 + 1274.38 435.89 1274.38 435.89 1274.38 435.89 435.89 667.88 + 748.92 748.92 687.13 748.92 748.92 748.92 49.20 49.20 + 49.20 0.00 49.20 49.20 49.20 59.80 59.80 49.20 + 49.20 49.20 49.20 435.89 435.89 +sqrt (Bii) 1-4: + 0.00 0.00 3.47 3.83 3.83 3.83 0.00 0.00 + 0.00 0.00 24.17 24.17 24.17 16.74 17.44 16.74 + 16.74 16.74 16.74 15.58 15.58 16.74 16.74 16.74 + 20.02 20.02 20.02 20.02 20.02 16.81 16.81 17.71 + 16.87 17.25 16.81 16.81 16.81 15.74 31.64 31.64 + 20.02 20.02 20.96 13.31 33.09 41.95 5.88 20.02 + 24.17 16.74 16.74 16.74 16.74 16.74 16.74 24.17 + 16.81 20.02 16.74 16.74 16.74 16.74 16.74 16.74 + 24.17 16.81 24.17 16.81 24.17 16.81 16.81 15.58 + 16.74 16.74 20.02 16.74 16.74 16.74 3.47 3.47 + 3.47 0.03 3.47 3.47 3.47 3.83 3.83 3.47 + 3.47 3.47 3.47 16.81 16.81 + 0 = No. of type-2 vdW interactions. pairs: + 92 = No. of 1-4 neighbours. nborlist (range=max_nbr_range): +01110010000000000000000000110100000000000000110010001001000000000000110100000100 +00000000000000110000001100000000000001000000000011000000000010000000000000100000 +00000000000000101100000000001010000000010001000100000000000000011010000000000000 +00000000010010100000000000000000001001001010000000000000000000100001000000000000 +01011001100000000000000000000000010100000000000000101000001000000000000000000000 +01000000000000000111000000000000000000000001100000000000000000000000000000000000 +00000000001100000000000000000000000000000000001010000010000001100000000100000000 +00000000000000010000000000000000000000000010100000000001001000000001000000000000 +01000000000010000000011010100000000001000000000001000000000000000000000100100000 +00000000000000000000000000000000000001111000000000000001000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000100000000000000 +00000000001000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000 + 15 = No. of long 1-4 nbrs (>max_nbr_range). pairlist: + 2 39 + 2 40 + 2 34 + 4 34 + 3 32 + 4 33 + 6 34 + 7 35 + 11 38 + 13 46 + 15 46 + 15 45 + 17 45 + 1 27 + 1 31 + 4578 = No. of exclusions. exclusion list (range=max_nbr_range): +11100000000000000000111111100010000000000000101100110110000000000000101000011010 +00000000000011000000110000000000000010000000011100000000000000000000001111000000 +00000000000000010000000000000000000000001110000000000000000000000100000000000000 +00000000001100010000000000000000010110110000000000000000011011010010000000000000 +00100110001100000000000000110011101000000000000000010001110000000000000000011000 +10000000000000000000100001000000000000000000000000000000000000000000000000010000 +00000000000000000000000000000000000000000000110100000000000000000000000000000000 +00000000000000000000000000000000000000001100010000000110000000000110110000000111 +00100000001101000000000100000000000110000000000110000000000011000000000011000000 +00000100000000001110000000000000000000000110000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000001000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000 + 18 = No. of long exclusions (>max_nbr_range). pairlist: + 5 32 + 6 33 + 8 34 + 18 45 + 20 46 + 1 39 + 1 40 + 3 34 + 4 32 + 6 32 + 5 33 + 7 33 + 7 34 + 9 35 + 12 38 + 14 46 + 16 45 + 19 45 + 1118 1 = No. of residues, No of solute residues. start atoms: + 1 47 50 53 56 59 62 65 68 71 74 77 80 + 83 86 89 92 95 98 101 104 107 110 113 116 119 + 122 125 128 131 134 137 140 143 146 149 152 155 158 + 161 164 167 170 173 176 179 182 185 188 191 194 197 + 200 203 206 209 212 215 218 221 224 227 230 233 236 + 239 242 245 248 251 254 257 260 263 266 269 272 275 + 278 281 284 287 290 293 296 299 302 305 308 311 314 + 317 320 323 326 329 332 335 338 341 344 347 350 353 + 356 359 362 365 368 371 374 377 380 383 386 389 392 + 395 398 401 404 407 410 413 416 419 422 425 428 431 + 434 437 440 443 446 449 452 455 458 461 464 467 470 + 473 476 479 482 485 488 491 494 497 500 503 506 509 + 512 515 518 521 524 527 530 533 536 539 542 545 548 + 551 554 557 560 563 566 569 572 575 578 581 584 587 + 590 593 596 599 602 605 608 611 614 617 620 623 626 + 629 632 635 638 641 644 647 650 653 656 659 662 665 + 668 671 674 677 680 683 686 689 692 695 698 701 704 + 707 710 713 716 719 722 725 728 731 734 737 740 743 + 746 749 752 755 758 761 764 767 770 773 776 779 782 + 785 788 791 794 797 800 803 806 809 812 815 818 821 + 824 827 830 833 836 839 842 845 848 851 854 857 860 + 863 866 869 872 875 878 881 884 887 890 893 896 899 + 902 905 908 911 914 917 920 923 926 929 932 935 938 + 941 944 947 950 953 956 959 962 965 968 971 974 977 + 980 983 986 989 992 995 998 1001 1004 1007 1010 1013 1016 + 1019 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 1055 + 1058 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 + 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 1133 + 1136 1139 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 + 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 1211 + 1214 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 + 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 + 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 + 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 1367 + 1370 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 1403 1406 + 1409 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 1445 + 1448 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 + 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 1523 + 1526 1529 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 + 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 1601 + 1604 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 + 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 + 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 + 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 1757 + 1760 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 1793 1796 + 1799 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 1835 + 1838 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 + 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 1913 + 1916 1919 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 + 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 1991 + 1994 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 + 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 + 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 + 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 2147 + 2150 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 2183 2186 + 2189 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 + 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 + 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 2303 + 2306 2309 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 + 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 2381 + 2384 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 + 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 + 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 + 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 2537 + 2540 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 2573 2576 + 2579 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 + 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 + 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 2693 + 2696 2699 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 + 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 2771 + 2774 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 + 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 + 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 + 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 2927 + 2930 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 2963 2966 + 2969 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 + 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 + 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 3083 + 3086 3089 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 + 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 3161 + 3164 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 + 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 + 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 + 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 3317 + 3320 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 3353 3356 + 3359 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 +Sequence: +LIG HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH + 1118 = No. of separate molecules. start atoms: + 1 47 50 53 56 59 62 65 68 71 74 77 80 + 83 86 89 92 95 98 101 104 107 110 113 116 119 + 122 125 128 131 134 137 140 143 146 149 152 155 158 + 161 164 167 170 173 176 179 182 185 188 191 194 197 + 200 203 206 209 212 215 218 221 224 227 230 233 236 + 239 242 245 248 251 254 257 260 263 266 269 272 275 + 278 281 284 287 290 293 296 299 302 305 308 311 314 + 317 320 323 326 329 332 335 338 341 344 347 350 353 + 356 359 362 365 368 371 374 377 380 383 386 389 392 + 395 398 401 404 407 410 413 416 419 422 425 428 431 + 434 437 440 443 446 449 452 455 458 461 464 467 470 + 473 476 479 482 485 488 491 494 497 500 503 506 509 + 512 515 518 521 524 527 530 533 536 539 542 545 548 + 551 554 557 560 563 566 569 572 575 578 581 584 587 + 590 593 596 599 602 605 608 611 614 617 620 623 626 + 629 632 635 638 641 644 647 650 653 656 659 662 665 + 668 671 674 677 680 683 686 689 692 695 698 701 704 + 707 710 713 716 719 722 725 728 731 734 737 740 743 + 746 749 752 755 758 761 764 767 770 773 776 779 782 + 785 788 791 794 797 800 803 806 809 812 815 818 821 + 824 827 830 833 836 839 842 845 848 851 854 857 860 + 863 866 869 872 875 878 881 884 887 890 893 896 899 + 902 905 908 911 914 917 920 923 926 929 932 935 938 + 941 944 947 950 953 956 959 962 965 968 971 974 977 + 980 983 986 989 992 995 998 1001 1004 1007 1010 1013 1016 + 1019 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 1055 + 1058 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 + 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 1133 + 1136 1139 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 + 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 1211 + 1214 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 + 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 + 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 + 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 1367 + 1370 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 1403 1406 + 1409 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 1445 + 1448 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 + 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 1523 + 1526 1529 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 + 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 1601 + 1604 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 + 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 + 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 + 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 1757 + 1760 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 1793 1796 + 1799 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 1835 + 1838 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 + 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 1913 + 1916 1919 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 + 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 1991 + 1994 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 + 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 + 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 + 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 2147 + 2150 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 2183 2186 + 2189 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 + 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 + 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 2303 + 2306 2309 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 + 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 2381 + 2384 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 + 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 + 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 + 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 2537 + 2540 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 2573 2576 + 2579 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 + 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 + 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 2693 + 2696 2699 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 + 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 2771 + 2774 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 + 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 + 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 + 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 2927 + 2930 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 2963 2966 + 2969 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 + 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 + 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 3083 + 3086 3089 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 + 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 3161 + 3164 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 + 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 + 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 + 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 3317 + 3320 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 3353 3356 + 3359 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 + 93 = No. of atom types: +H H2 HA HC HC1 HC2 HO HW +HS H3 C C2 C21 CA CAr CB +CN CR Cstar CT CP1 CV CW CX +N NA NB N2 N3 O OA OH +OTY OW O2 O1 OS ODE S SH +NY NZ NT CAL P Zn MG2+ TN1 +TC2 TC3 TC4 TC5 TC6 TC7 TC8 TC9 +TO10 TN11 TC12 TC13 TC14 TC15 TC16 TC17 +TC18 TO19 TC20 TO21 TC22 TO23 TO24 TC25 +TC26 TC27 TN28 TC29 TC30 TC31 TH32 TH33 +TH34 TH35 TH36 TH37 TH38 TH39 TH40 TH41 +TH42 TH43 TH44 TO45 TO46 + 93 = No. of SYBYL atom types: + + + + + + + + + 0 = solvent type (0=SPC,1=3-atom,2=general) + 20.000 20.080 = Exclusion, solvent radii + 9.911 4.984 -2.011 = Solute center + 9.911 4.984 -2.011 = Solvent center + 0 0 = No. of excluded atoms (incl. water), no. of excluded waters +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF diff --git a/tests/test1/nc4/run_test_mpi.sh b/tests/test1/nc4/run_test_mpi.sh new file mode 100755 index 0000000..f003741 --- /dev/null +++ b/tests/test1/nc4/run_test_mpi.sh @@ -0,0 +1,70 @@ +#!/bin/bash +################################################################# +# NOTE: +# Uncomment or modify the next two lines depending on your system +# openmpi or impi version, and the path to your Q binaries. +################################################################# +#module load rocks-openmpi +#module load gcc/6.2.0 +#module load mpi/openmpi-x86_64 +#module load buildenv-gcc/2018a-eb +#module load buildenv-intel/2018b-eb +module load gompi/2018b + +export bindir="../../../bin" + + +if [ "x$bindir" == "x" ] +then + echo "Please set the bindir variable to point to the Q directory." + exit 1 +elif [ ! -x $bindir/qdynp ] +then + echo "Can't locate qdynp in the bindir, or you don't have executable permission" + exit 1 +else + echo "Detected qdynp in ${bindir}" +fi + +# How many cores on this machine? +# grep "cpu cores" /proc/cpuinfo +# cpu cores: 4 +# The cores need then to be added to get the total number of cores available per node. +# For now bc is doing the sum, but BEWARE, maybe bc is not installed on all nodes. +#CORES=`grep processor /proc/cpuinfo | wc -l` +# CORES=`grep "cpu cores" /proc/cpuinfo | awk '{print $4}' | paste -sd+ | bc` +CORES=4 +echo "Running simulation on $CORES cores." + +rm -f eq{1..5}.log dc{1..5}.log >& /dev/null + +# Useful vars +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +for step in {1..5} +do + echo -n "Running equilibration step ${step} of 5 " + if time mpprun -np $CORES $bindir/qdynp eq${step}.inp > eq${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (eq${step}.log) for more info." + exit 1 + fi +done + + +for step in {1..5} +do + echo -n "Running production run step ${step} of 5 " + if time mpprun -np $CORES $bindir/qdynp dc${step}.inp > dc${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (dc${step}.logl) for more info." + exit 1 + fi +done + + diff --git a/tests/test1/nc4/run_test_nompi.sh b/tests/test1/nc4/run_test_nompi.sh new file mode 100755 index 0000000..ce40f7b --- /dev/null +++ b/tests/test1/nc4/run_test_nompi.sh @@ -0,0 +1,48 @@ +#!/bin/bash + +qbinary=/Users/esguerra/software/qsource/development/esguerra/bin + +if [ "x$qbinary" == "x" ] +then + echo "Please set the qbinary variable to point to the Q folder" + exit 1 +elif [ ! -x $qbinary ] +then + echo "Can't locate qdyn in the $qbinary variable, or you don't have + execute permisson." + exit 1 +else + echo "Detected qdyn in ${QDIR}" +fi + +rm eq{1..5}.log dc{1..5}.log >& /dev/null + +# Useful vars +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +for step in {1..5} +do + echo -n "Running equilibration step ${step} of 5 " + if $qbinary eq${step}.inp > eq${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (eq${step}.log) for more info." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Running production run step ${step} of 5 " + if $qbinary dc${step}.inp > dc${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (dc${step}.log) for more info." + exit 1 + fi +done + + diff --git a/tests/test1/nc4/test2slurm.sh b/tests/test1/nc4/test2slurm.sh new file mode 100755 index 0000000..c80d652 --- /dev/null +++ b/tests/test1/nc4/test2slurm.sh @@ -0,0 +1,5 @@ +#!/bin/bash +# Remember to change here the number of nodes to what is available in the queue +# you're calling. Perhaps you'll also need to issue the --exclusive option. +sbatch -A snic2018-2-3 -n 4 --exclusive -t 01:00:00 -J testqdynp run_test_mpi.sh + diff --git a/tests/test1/nc8/benchmark.sh b/tests/test1/nc8/benchmark.sh new file mode 100755 index 0000000..cb1a580 --- /dev/null +++ b/tests/test1/nc8/benchmark.sh @@ -0,0 +1,22 @@ +#!/bin/bash +#set -x +#trap read debug + +#export rcran=/home/apps/R +#export PATH=$rcran/bin:$PATH + +module load R/3.5.1-nsc1-gcc-2018a +#module load buildenv-intel/2018b-eb +#module load r/3.4.1 + +echo "The following is the Q heating time in minutes: " + grep "Total time of main loop:" eq*.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)" + +echo "The following is the Q equilibration time in hours: " + grep "Total time of main loop:" dc*.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)/60" + +echo "The following is the Q heat+equilibration time in hours: " + grep "Total time of main loop:" *.log | awk '{print $6}' | sed 's/(s)//g' \ + | Rscript -e "A <- read.table(pipe('cat /dev/stdin')); (sum(A)/60)/60" diff --git a/tests/test1/nc8/dc1.inp b/tests/test1/nc8/dc1.inp new file mode 100644 index 0000000..d1bed76 --- /dev/null +++ b/tests/test1/nc8/dc1.inp @@ -0,0 +1,38 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq5.re +final dc1.re +trajectory dc1.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc8/dc2.inp b/tests/test1/nc8/dc2.inp new file mode 100644 index 0000000..27c7447 --- /dev/null +++ b/tests/test1/nc8/dc2.inp @@ -0,0 +1,39 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc1.re +final dc2.re +trajectory dc2.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc8/dc3.inp b/tests/test1/nc8/dc3.inp new file mode 100644 index 0000000..998c513 --- /dev/null +++ b/tests/test1/nc8/dc3.inp @@ -0,0 +1,38 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc2.re +final dc3.re +trajectory dc3.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc8/dc4.inp b/tests/test1/nc8/dc4.inp new file mode 100644 index 0000000..eb265c6 --- /dev/null +++ b/tests/test1/nc8/dc4.inp @@ -0,0 +1,39 @@ +[MD] +steps 20000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 200 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc3.re +final dc4.re +trajectory dc4.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc8/dc5.inp b/tests/test1/nc8/dc5.inp new file mode 100644 index 0000000..8734711 --- /dev/null +++ b/tests/test1/nc8/dc5.inp @@ -0,0 +1,39 @@ +[MD] +steps 100000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 1000 + +[files] +topology lig_w.top +fep lig_w.fep +restart dc4.re +final dc5.re +trajectory dc5.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc8/eq1.inp b/tests/test1/nc8/eq1.inp new file mode 100644 index 0000000..7579ace --- /dev/null +++ b/tests/test1/nc8/eq1.inp @@ -0,0 +1,37 @@ +[MD] +steps 100 +stepsize 0.1 +initial_temperature 0.1 +temperature 0.1 +random_seed 1 +bath_coupling 1 +shake_solvent on +shake_solute off +shake_hydrogens off +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 1 + +[files] +topology lig_w.top +fep lig_w.fep +final eq1.re +trajectory eq1.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc8/eq2.inp b/tests/test1/nc8/eq2.inp new file mode 100644 index 0000000..e695187 --- /dev/null +++ b/tests/test1/nc8/eq2.inp @@ -0,0 +1,39 @@ +[MD] +steps 1000 +stepsize 2.0 +temperature 50.0 +bath_coupling 10 +random_seed 1 +initial_temperature 0.1 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq1.re +final eq2.re +trajectory eq2.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc8/eq3.inp b/tests/test1/nc8/eq3.inp new file mode 100644 index 0000000..f84448c --- /dev/null +++ b/tests/test1/nc8/eq3.inp @@ -0,0 +1,39 @@ +[MD] +steps 1000 +stepsize 2.0 +temperature 150.0 +bath_coupling 10 +random_seed 1 +initial_temperature 50.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq2.re +final eq3.re +trajectory eq3.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc8/eq4.inp b/tests/test1/nc8/eq4.inp new file mode 100644 index 0000000..3874b96 --- /dev/null +++ b/tests/test1/nc8/eq4.inp @@ -0,0 +1,39 @@ +[MD] +steps 5000 +stepsize 2.0 +temperature 300.0 +bath_coupling 10 +random_seed 1 +initial_temperature 150.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 10 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq3.re +final eq4.re +trajectory eq4.dcd + +[sequence_restraints] +1 46 0.5 0 1 + diff --git a/tests/test1/nc8/eq5.inp b/tests/test1/nc8/eq5.inp new file mode 100644 index 0000000..e2d6da2 --- /dev/null +++ b/tests/test1/nc8/eq5.inp @@ -0,0 +1,38 @@ +[MD] +steps 25000 +stepsize 2.0 +temperature 300.0 +bath_coupling 100 +random_seed 1 +initial_temperature 300.0 +shake_solvent on +shake_solute off +shake_hydrogens on +lrf on + +[cut_offs] +solute_solute 10 +solute_solvent 10 +solvent_solvent 10 +q_atom 99 +lrf 99 + +[sphere] +shell_radius 16 +shell_force 20 + +[intervals] +non_bond 25 +output 50 +energy 0 +trajectory 250 + +[files] +topology lig_w.top +fep lig_w.fep +restart eq4.re +final eq5.re +trajectory eq5.dcd + +[sequence_restraints] +1 46 0.5 0 1 diff --git a/tests/test1/nc8/eval_test.sh b/tests/test1/nc8/eval_test.sh new file mode 100755 index 0000000..e4a3924 --- /dev/null +++ b/tests/test1/nc8/eval_test.sh @@ -0,0 +1,187 @@ +#!/bin/bash + +# Define OK and FAILED: +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +############################################################################### +# Checking that the runs have finished without error. # +############################################################################### + +for step in {1..5} +do + echo -n "Checking for equilibration step $step " + + if [ -e eq${step}.log ] + then echo -e "$OK" + else + echo -e "$FAILED" + echo "eq${step}.log not present, run terminated? Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking for production step $step " + + if [ -e dc${step}.log ] + then echo -e "$OK" + else + echo -e "$FAILED" + echo "dc${step}.log not present, run terminated? Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking normal termination in equilibration step $step " + + if grep 'terminated normally' eq${step}.log >& /dev/null + then echo -e "$OK" + else + echo -e "$FAILED" + echo "eq${step}.log did not terminate normally. Aborting test..." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Checking normal termination in production step $step " + + if grep 'terminated normally' dc${step}.log >& /dev/null + then echo -e "$OK" + else + echo -e "$FAILED" + echo "dc${step}.log did not terminate normally. Aborting test..." + exit 1 + fi +done + +echo -n "Checking initial energy consistency " + +#INIT_QSURR=`sed -n '/Q-atom energies at step 0/,/==/ { /Q-surr./p }' eq1.log` +INIT_QSURR=`sed -n '/Q-atom energies at step 0/,/==/ p' eq1.log | grep "Q-surr"` +INIT_QSURR_BM="Q-surr. 1 1.0000 3.12 139.43" + +if [ "$INIT_QSURR" == "$INIT_QSURR_BM" ] +then echo -e "$OK" +else + echo -e "$FAILED" + echo "Initial Q-surr energy is: $INIT_QSURR" + echo "Should be: $INIT_QSURR_BM" +fi + +############################################################################### +# Testing restart consistency. Checking that the final total potential energy # +# in the preceeding run equals the potential energy in step 0 of the # +# subsequent run. # +# (Need not always be true, but in this case it is.) # +############################################################################### + +sed -n '/Energy summary at step 0/,/==/ p' dc{2..5}.log \ + | grep "SUM" > step0.tmp +sed -n '/FINAL Energy summary/,/==/ p' dc{1..4}.log \ + | grep "SUM" > final.tmp + +step=1 +paste -d' ' final.tmp step0.tmp | tr -s [:blank:] | \ +while read row +do + # Row example: + # --- + # SUM -8317.97 -10355.22 2037.26 SUM -8313.92 -10355.22 2041.30 + # SUM -8284.87 -10338.52 2053.65 SUM -8269.74 -10338.52 2068.78 + # --- ^^^^^^^^^ ^^^^^^^^^ + set $row + previous_pot=$3 + next_pot=$7 + + echo -n "Checking restart energy consistency, production step $step " + + if [ "$previous_pot" == "$next_pot" ] + then echo -e "$OK" + else echo -e "$FAIL" + fi + + (( step++ )) +done + +rm {final,step0}.tmp + +############################################################################### +# Checking ligand-surrounding energies. Produces a plot for gnuplot. There is # +# an upper and lower bound from the benchmark runs of what the energies are # +# expected to be. The further the simulation runs, the more random these # +# energies become. The compilation should reproduce the energies in the # +# first few steps and then fall somewhere in the ball park of the benchmark # +# bounds. (Benchmark bounds were generated from a 'trusted' version of # +# Q by taking the average +/- std dev from ten runs with different random # +# seeds. Hence this is a statistical figure of replicate reproducibility) # +############################################################################### + +echo -n "Checking that benchmark energies are present " + +if [ -e qsurr_benchmark.en ] +then echo -e "$OK" +else + echo -e "$FAILED" + echo "Could not locate benchmark energies. Skipping..." + exit 0 +fi + +echo -n "Extracting ligand-surrounding energies " + +echo '# This Qdyn Benchmark ' > this_qsurr.en +printf "# %10s %10s %10s %10s\n" "el" "vdw" "el" "vdw" >> this_qsurr.en +awk '/^Q-surr./ {printf "%10.2f %10.2f \n",$4,$5}' \ + eq{1..5}.log dc{1..5}.log | cat -n >> this_qsurr.en + +echo -e "$OK" + +echo -n "Preparing Gnuplot file 'energy_benchmark.plot' " + +cat < qsurr.plot +set multiplot layout 2,1 +set style line 1 lt 1 lc 1 lw 1 pt 6 +set style line 2 lt 1 lc 3 lw 1 pt 6 +set style line 3 lt 1 lc 5 lw 1 pt 6 + +set xlabel 'Simulation step' +set ylabel 'VdW energy [kcal/mol]' +set log x +set xrange [1:6000] +plot 'qsurr_benchmark.en' using 1:2 \ + notitle with lines ls 1, \ + 'qsurr_benchmark.en' using 1:3 \ + title 'Benchmark bounds' with lines ls 1, \ + 'this_qsurr.en' using 1:2 \ + title 'The present build' with lines ls 2 + +set ylabel 'El energy [kcal/mol]' +plot 'qsurr_benchmark.en' using 1:4 \ + notitle with lines ls 1, \ + 'qsurr_benchmark.en' using 1:5 \ + title 'Benchmark bounds' with lines ls 1, \ + 'this_qsurr.en' using 1:3 \ + title 'The present build' with lines ls 2 +EOF + +echo -e "$OK" + +echo -n "Checking if Gnuplot is installed on the system " + +if which /sw/bin/gnuplot >& /dev/null +then + echo -e "$OK" + echo "Launching Gnuplot..." + # /sw/bin/gnuplot -persist < qsurr.plot & + gnuplot -persist < qsurr.plot +else + echo -e "$FAILED" + echo "Gnuplot file qsurr.plot written." +fi + +exit 0 diff --git a/tests/test1/nc8/lig_w.fep b/tests/test1/nc8/lig_w.fep new file mode 100644 index 0000000..4434890 --- /dev/null +++ b/tests/test1/nc8/lig_w.fep @@ -0,0 +1,49 @@ +[FEP] +states 1 +[atoms] +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 +19 19 +20 20 +21 21 +22 22 +23 23 +24 24 +25 25 +26 26 +27 27 +28 28 +29 29 +30 30 +31 31 +32 32 +33 33 +34 34 +35 35 +36 36 +37 37 +38 38 +39 39 +40 40 +41 41 +42 42 +43 43 +44 44 +45 45 +46 46 diff --git a/tests/test1/nc8/lig_w.pdb b/tests/test1/nc8/lig_w.pdb new file mode 100644 index 0000000..9222dde --- /dev/null +++ b/tests/test1/nc8/lig_w.pdb @@ -0,0 +1,3397 @@ +ATOM 1 N1 LIG 1 14.157 4.397 -0.972 +ATOM 2 C2 LIG 1 12.973 3.895 -1.402 +ATOM 3 C3 LIG 1 12.074 4.946 -1.543 +ATOM 4 C4 LIG 1 12.746 6.108 -1.192 +ATOM 5 C5 LIG 1 12.105 7.355 -1.227 +ATOM 6 C6 LIG 1 10.756 7.400 -1.631 +ATOM 7 C7 LIG 1 10.052 6.221 -1.995 +ATOM 8 C8 LIG 1 10.729 4.976 -1.946 +ATOM 9 C9 LIG 1 8.695 6.291 -2.397 +ATOM 10 O10 LIG 1 8.016 7.299 -2.088 +ATOM 11 N11 LIG 1 8.149 5.289 -3.141 +ATOM 12 C12 LIG 1 6.874 5.218 -3.607 +ATOM 13 C13 LIG 1 6.681 4.675 -4.889 +ATOM 14 C14 LIG 1 5.389 4.539 -5.442 +ATOM 15 C15 LIG 1 4.282 4.952 -4.668 +ATOM 16 C16 LIG 1 4.442 5.486 -3.370 +ATOM 17 C17 LIG 1 5.749 5.607 -2.852 +ATOM 18 C18 LIG 1 3.319 5.883 -2.605 +ATOM 19 O19 LIG 1 3.444 6.326 -1.440 +ATOM 20 C20 LIG 1 5.210 3.999 -6.738 +ATOM 21 O21 LIG 1 4.072 3.873 -7.244 +ATOM 22 C22 LIG 1 14.042 5.744 -0.844 +ATOM 23 O23 LIG 1 14.950 6.527 -0.489 +ATOM 24 O24 LIG 1 12.725 2.689 -1.627 +ATOM 25 C25 LIG 1 15.341 3.637 -0.718 +ATOM 26 C26 LIG 1 15.683 3.612 0.718 +ATOM 27 C27 LIG 1 16.878 4.182 1.197 +ATOM 28 N28 LIG 1 17.169 4.142 2.522 +ATOM 29 C29 LIG 1 16.348 3.567 3.435 +ATOM 30 C30 LIG 1 15.143 2.982 3.016 +ATOM 31 C31 LIG 1 14.817 3.008 1.650 +ATOM 32 H32 LIG 1 12.602 8.209 -0.968 +ATOM 33 H33 LIG 1 10.285 8.306 -1.659 +ATOM 34 H34 LIG 1 10.256 4.105 -2.193 +ATOM 35 H35 LIG 1 8.744 4.571 -3.405 +ATOM 36 H36 LIG 1 7.497 4.379 -5.429 +ATOM 37 H37 LIG 1 3.340 4.859 -5.056 +ATOM 38 H38 LIG 1 5.887 5.978 -1.910 +ATOM 39 H39 LIG 1 15.207 2.606 -1.054 +ATOM 40 H40 LIG 1 16.159 4.068 -1.300 +ATOM 41 H41 LIG 1 17.529 4.630 0.551 +ATOM 42 H42 LIG 1 16.606 3.559 4.422 +ATOM 43 H43 LIG 1 14.515 2.546 3.691 +ATOM 44 H44 LIG 1 13.944 2.586 1.333 +ATOM 45 O45 LIG 1 2.153 5.803 -3.060 +ATOM 46 O46 LIG 1 6.186 3.623 -7.431 +ATOM 47 O HOH 2 -8.701 -1.220 -5.113 +ATOM 48 H1 HOH 2 -7.921 -1.477 -4.621 +ATOM 49 H2 HOH 2 -8.875 -1.962 -5.692 +ATOM 50 O HOH 3 -8.701 -1.220 -2.011 +ATOM 51 H1 HOH 3 -8.335 -1.836 -2.645 +ATOM 52 H2 HOH 3 -8.343 -1.500 -1.169 +ATOM 53 O HOH 4 -8.701 -1.220 1.091 +ATOM 54 H1 HOH 4 -8.866 -0.818 1.944 +ATOM 55 H2 HOH 4 -9.502 -1.059 0.592 +ATOM 56 O HOH 5 -8.701 1.882 -8.215 +ATOM 57 H1 HOH 5 -8.761 2.505 -7.491 +ATOM 58 H2 HOH 5 -7.944 1.338 -8.002 +ATOM 59 O HOH 6 -8.701 1.882 -5.113 +ATOM 60 H1 HOH 6 -9.001 2.598 -5.674 +ATOM 61 H2 HOH 6 -8.343 1.235 -5.720 +ATOM 62 O HOH 7 -8.701 1.882 -2.011 +ATOM 63 H1 HOH 7 -8.297 1.783 -1.149 +ATOM 64 H2 HOH 7 -8.312 1.186 -2.540 +ATOM 65 O HOH 8 -8.701 1.882 1.091 +ATOM 66 H1 HOH 8 -9.140 2.466 1.709 +ATOM 67 H2 HOH 8 -8.290 1.216 1.641 +ATOM 68 O HOH 9 -8.701 1.882 4.193 +ATOM 69 H1 HOH 9 -8.326 1.514 3.394 +ATOM 70 H2 HOH 9 -9.419 2.436 3.888 +ATOM 71 O HOH 10 -8.701 4.984 -8.215 +ATOM 72 H1 HOH 10 -9.434 4.372 -8.288 +ATOM 73 H2 HOH 10 -9.030 5.798 -8.595 +ATOM 74 O HOH 11 -8.701 4.984 -5.113 +ATOM 75 H1 HOH 11 -8.017 4.628 -5.679 +ATOM 76 H2 HOH 11 -8.276 5.702 -4.645 +ATOM 77 O HOH 12 -8.701 4.984 -2.011 +ATOM 78 H1 HOH 12 -8.862 5.851 -1.640 +ATOM 79 H2 HOH 12 -9.536 4.735 -2.408 +ATOM 80 O HOH 13 -8.701 4.984 1.091 +ATOM 81 H1 HOH 13 -9.081 4.201 0.693 +ATOM 82 H2 HOH 13 -8.183 5.381 0.391 +ATOM 83 O HOH 14 -8.701 4.984 4.193 +ATOM 84 H1 HOH 14 -8.264 4.729 5.005 +ATOM 85 H2 HOH 14 -9.593 5.208 4.460 +ATOM 86 O HOH 15 -8.701 8.086 -8.215 +ATOM 87 H1 HOH 15 -9.544 7.972 -8.655 +ATOM 88 H2 HOH 15 -8.082 7.590 -8.750 +ATOM 89 O HOH 16 -8.701 8.086 -5.113 +ATOM 90 H1 HOH 16 -9.056 8.553 -5.869 +ATOM 91 H2 HOH 16 -7.798 8.394 -5.042 +ATOM 92 O HOH 17 -8.701 8.086 -2.011 +ATOM 93 H1 HOH 17 -8.106 8.343 -2.715 +ATOM 94 H2 HOH 17 -8.594 8.765 -1.346 +ATOM 95 O HOH 18 -8.701 8.086 1.091 +ATOM 96 H1 HOH 18 -8.313 7.556 0.395 +ATOM 97 H2 HOH 18 -9.641 8.073 0.907 +ATOM 98 O HOH 19 -8.701 8.086 4.193 +ATOM 99 H1 HOH 19 -8.070 8.657 3.756 +ATOM 100 H2 HOH 19 -8.398 7.199 4.000 +ATOM 101 O HOH 20 -8.701 11.188 -5.113 +ATOM 102 H1 HOH 20 -7.987 11.816 -5.216 +ATOM 103 H2 HOH 20 -9.366 11.661 -4.612 +ATOM 104 O HOH 21 -8.701 11.188 -2.011 +ATOM 105 H1 HOH 21 -8.853 10.967 -1.092 +ATOM 106 H2 HOH 21 -9.578 11.254 -2.389 +ATOM 107 O HOH 22 -8.701 11.188 1.091 +ATOM 108 H1 HOH 22 -8.024 10.557 1.333 +ATOM 109 H2 HOH 22 -9.320 10.685 0.562 +ATOM 110 O HOH 23 -5.599 -7.424 -2.011 +ATOM 111 H1 HOH 23 -4.994 -6.732 -2.275 +ATOM 112 H2 HOH 23 -5.934 -7.778 -2.835 +ATOM 113 O HOH 24 -5.599 -4.322 -8.215 +ATOM 114 H1 HOH 24 -5.074 -4.723 -7.523 +ATOM 115 H2 HOH 24 -5.205 -4.637 -9.028 +ATOM 116 O HOH 25 -5.599 -4.322 -5.113 +ATOM 117 H1 HOH 25 -6.116 -3.946 -4.400 +ATOM 118 H2 HOH 25 -6.064 -4.062 -5.908 +ATOM 119 O HOH 26 -5.599 -4.322 -2.011 +ATOM 120 H1 HOH 26 -5.032 -4.807 -1.412 +ATOM 121 H2 HOH 26 -4.998 -3.799 -2.540 +ATOM 122 O HOH 27 -5.599 -4.322 1.091 +ATOM 123 H1 HOH 27 -5.397 -3.708 0.386 +ATOM 124 H2 HOH 27 -6.270 -4.898 0.723 +ATOM 125 O HOH 28 -5.599 -4.322 4.193 +ATOM 126 H1 HOH 28 -4.827 -4.358 4.757 +ATOM 127 H2 HOH 28 -6.065 -3.535 4.474 +ATOM 128 O HOH 29 -5.599 -1.220 -11.317 +ATOM 129 H1 HOH 29 -6.199 -1.901 -11.014 +ATOM 130 H2 HOH 29 -6.073 -0.401 -11.173 +ATOM 131 O HOH 30 -5.599 -1.220 -8.215 +ATOM 132 H1 HOH 30 -5.765 -1.136 -7.276 +ATOM 133 H2 HOH 30 -5.314 -2.126 -8.329 +ATOM 134 O HOH 31 -5.599 -1.220 -5.113 +ATOM 135 H1 HOH 31 -6.452 -0.889 -5.395 +ATOM 136 H2 HOH 31 -5.806 -1.938 -4.515 +ATOM 137 O HOH 32 -5.599 -1.220 -2.011 +ATOM 138 H1 HOH 32 -5.648 -0.408 -1.507 +ATOM 139 H2 HOH 32 -6.133 -1.053 -2.787 +ATOM 140 O HOH 33 -5.599 -1.220 1.091 +ATOM 141 H1 HOH 33 -5.246 -1.931 1.626 +ATOM 142 H2 HOH 33 -5.162 -1.317 0.246 +ATOM 143 O HOH 34 -5.599 -1.220 4.193 +ATOM 144 H1 HOH 34 -5.055 -1.920 3.833 +ATOM 145 H2 HOH 34 -5.029 -0.769 4.815 +ATOM 146 O HOH 35 -5.599 -1.220 7.295 +ATOM 147 H1 HOH 35 -5.791 -1.920 6.672 +ATOM 148 H2 HOH 35 -4.941 -1.594 7.880 +ATOM 149 O HOH 36 -5.599 1.882 -11.317 +ATOM 150 H1 HOH 36 -5.292 2.629 -10.805 +ATOM 151 H2 HOH 36 -5.516 2.165 -12.228 +ATOM 152 O HOH 37 -5.599 1.882 -8.215 +ATOM 153 H1 HOH 37 -5.766 1.300 -7.474 +ATOM 154 H2 HOH 37 -6.469 2.155 -8.506 +ATOM 155 O HOH 38 -5.599 1.882 -5.113 +ATOM 156 H1 HOH 38 -6.203 2.449 -4.633 +ATOM 157 H2 HOH 38 -4.737 2.269 -4.964 +ATOM 158 O HOH 39 -5.599 1.882 -2.011 +ATOM 159 H1 HOH 39 -5.584 1.179 -1.362 +ATOM 160 H2 HOH 39 -4.699 1.931 -2.333 +ATOM 161 O HOH 40 -5.599 1.882 1.091 +ATOM 162 H1 HOH 40 -6.090 1.445 0.395 +ATOM 163 H2 HOH 40 -6.131 2.644 1.318 +ATOM 164 O HOH 41 -5.599 1.882 4.193 +ATOM 165 H1 HOH 41 -5.011 2.327 3.584 +ATOM 166 H2 HOH 41 -6.423 1.797 3.713 +ATOM 167 O HOH 42 -5.599 1.882 7.295 +ATOM 168 H1 HOH 42 -5.865 2.437 6.562 +ATOM 169 H2 HOH 42 -6.208 1.144 7.270 +ATOM 170 O HOH 43 -5.599 4.984 -14.419 +ATOM 171 H1 HOH 43 -4.919 4.520 -13.932 +ATOM 172 H2 HOH 43 -5.767 5.773 -13.905 +ATOM 173 O HOH 44 -5.599 4.984 -11.317 +ATOM 174 H1 HOH 44 -6.037 5.824 -11.181 +ATOM 175 H2 HOH 44 -5.685 4.819 -12.256 +ATOM 176 O HOH 45 -5.599 4.984 -8.215 +ATOM 177 H1 HOH 45 -5.559 5.916 -8.428 +ATOM 178 H2 HOH 45 -5.972 4.955 -7.334 +ATOM 179 O HOH 46 -5.599 4.984 -5.113 +ATOM 180 H1 HOH 46 -6.331 4.921 -4.500 +ATOM 181 H2 HOH 46 -5.387 5.917 -5.138 +ATOM 182 O HOH 47 -5.599 4.984 -2.011 +ATOM 183 H1 HOH 47 -5.033 4.229 -2.167 +ATOM 184 H2 HOH 47 -6.484 4.619 -1.984 +ATOM 185 O HOH 48 -5.599 4.984 1.091 +ATOM 186 H1 HOH 48 -5.962 5.699 1.613 +ATOM 187 H2 HOH 48 -5.794 4.195 1.597 +ATOM 188 O HOH 49 -5.599 4.984 4.193 +ATOM 189 H1 HOH 49 -5.606 4.148 4.660 +ATOM 190 H2 HOH 49 -4.981 4.853 3.475 +ATOM 191 O HOH 50 -5.599 4.984 7.295 +ATOM 192 H1 HOH 50 -5.197 5.637 6.723 +ATOM 193 H2 HOH 50 -4.894 4.712 7.882 +ATOM 194 O HOH 51 -5.599 4.984 10.397 +ATOM 195 H1 HOH 51 -5.309 4.664 9.543 +ATOM 196 H2 HOH 51 -5.139 4.432 11.030 +ATOM 197 O HOH 52 -5.599 8.086 -11.317 +ATOM 198 H1 HOH 52 -6.407 7.966 -11.816 +ATOM 199 H2 HOH 52 -5.122 7.265 -11.432 +ATOM 200 O HOH 53 -5.599 8.086 -8.215 +ATOM 201 H1 HOH 53 -5.785 7.147 -8.197 +ATOM 202 H2 HOH 53 -6.124 8.419 -8.943 +ATOM 203 O HOH 54 -5.599 8.086 -5.113 +ATOM 204 H1 HOH 54 -6.422 8.314 -5.545 +ATOM 205 H2 HOH 54 -5.419 7.191 -5.398 +ATOM 206 O HOH 55 -5.599 8.086 -2.011 +ATOM 207 H1 HOH 55 -5.939 8.782 -1.449 +ATOM 208 H2 HOH 55 -6.321 7.462 -2.083 +ATOM 209 O HOH 56 -5.599 8.086 1.091 +ATOM 210 H1 HOH 56 -5.410 8.879 1.593 +ATOM 211 H2 HOH 56 -5.417 8.328 0.183 +ATOM 212 O HOH 57 -5.599 8.086 4.193 +ATOM 213 H1 HOH 57 -4.923 7.544 3.788 +ATOM 214 H2 HOH 57 -6.424 7.679 3.928 +ATOM 215 O HOH 58 -5.599 8.086 7.295 +ATOM 216 H1 HOH 58 -6.012 7.787 6.485 +ATOM 217 H2 HOH 58 -5.970 8.955 7.447 +ATOM 218 O HOH 59 -5.599 11.188 -11.317 +ATOM 219 H1 HOH 59 -6.313 10.856 -11.862 +ATOM 220 H2 HOH 59 -5.125 10.405 -11.040 +ATOM 221 O HOH 60 -5.599 11.188 -8.215 +ATOM 222 H1 HOH 60 -6.106 11.293 -7.410 +ATOM 223 H2 HOH 60 -6.189 11.481 -8.909 +ATOM 224 O HOH 61 -5.599 11.188 -5.113 +ATOM 225 H1 HOH 61 -6.189 10.751 -5.727 +ATOM 226 H2 HOH 61 -5.083 10.479 -4.731 +ATOM 227 O HOH 62 -5.599 11.188 -2.011 +ATOM 228 H1 HOH 62 -5.022 10.586 -2.480 +ATOM 229 H2 HOH 62 -6.481 10.865 -2.193 +ATOM 230 O HOH 63 -5.599 11.188 1.091 +ATOM 231 H1 HOH 63 -6.429 10.956 1.508 +ATOM 232 H2 HOH 63 -5.492 12.121 1.275 +ATOM 233 O HOH 64 -5.599 11.188 4.193 +ATOM 234 H1 HOH 64 -5.107 11.984 3.992 +ATOM 235 H2 HOH 64 -5.566 11.120 5.147 +ATOM 236 O HOH 65 -5.599 11.188 7.295 +ATOM 237 H1 HOH 65 -5.171 11.873 6.783 +ATOM 238 H2 HOH 65 -5.846 11.619 8.113 +ATOM 239 O HOH 66 -5.599 14.290 -8.215 +ATOM 240 H1 HOH 66 -4.741 14.710 -8.168 +ATOM 241 H2 HOH 66 -6.179 14.874 -7.727 +ATOM 242 O HOH 67 -5.599 14.290 -5.113 +ATOM 243 H1 HOH 67 -4.989 13.740 -5.604 +ATOM 244 H2 HOH 67 -5.049 14.757 -4.484 +ATOM 245 O HOH 68 -5.599 14.290 -2.011 +ATOM 246 H1 HOH 68 -5.027 14.881 -1.522 +ATOM 247 H2 HOH 68 -5.721 14.719 -2.858 +ATOM 248 O HOH 69 -5.599 14.290 1.091 +ATOM 249 H1 HOH 69 -5.154 14.298 0.244 +ATOM 250 H2 HOH 69 -6.510 14.499 0.885 +ATOM 251 O HOH 70 -5.599 14.290 4.193 +ATOM 252 H1 HOH 70 -6.354 13.896 3.757 +ATOM 253 H2 HOH 70 -4.847 13.801 3.861 +ATOM 254 O HOH 71 -5.599 17.392 -2.011 +ATOM 255 H1 HOH 71 -5.243 18.235 -2.293 +ATOM 256 H2 HOH 71 -5.762 17.502 -1.074 +ATOM 257 O HOH 72 -2.497 -10.526 -2.011 +ATOM 258 H1 HOH 72 -2.383 -9.937 -1.266 +ATOM 259 H2 HOH 72 -2.759 -11.359 -1.620 +ATOM 260 O HOH 73 -2.497 -7.424 -11.317 +ATOM 261 H1 HOH 73 -3.180 -7.892 -11.798 +ATOM 262 H2 HOH 73 -1.683 -7.851 -11.582 +ATOM 263 O HOH 74 -2.497 -7.424 -8.215 +ATOM 264 H1 HOH 74 -1.587 -7.663 -8.390 +ATOM 265 H2 HOH 74 -2.468 -6.970 -7.374 +ATOM 266 O HOH 75 -2.497 -7.424 -5.113 +ATOM 267 H1 HOH 75 -3.078 -7.166 -4.398 +ATOM 268 H2 HOH 75 -3.075 -7.839 -5.753 +ATOM 269 O HOH 76 -2.497 -7.424 -2.011 +ATOM 270 H1 HOH 76 -3.231 -7.839 -2.465 +ATOM 271 H2 HOH 76 -2.895 -6.705 -1.520 +ATOM 272 O HOH 77 -2.497 -7.424 1.091 +ATOM 273 H1 HOH 77 -2.690 -7.074 0.221 +ATOM 274 H2 HOH 77 -2.930 -8.278 1.107 +ATOM 275 O HOH 78 -2.497 -7.424 4.193 +ATOM 276 H1 HOH 78 -2.994 -8.053 4.716 +ATOM 277 H2 HOH 78 -3.043 -6.638 4.180 +ATOM 278 O HOH 79 -2.497 -7.424 7.295 +ATOM 279 H1 HOH 79 -2.769 -6.567 7.622 +ATOM 280 H2 HOH 79 -1.618 -7.549 7.652 +ATOM 281 O HOH 80 -2.497 -4.322 -14.419 +ATOM 282 H1 HOH 80 -1.777 -3.768 -14.120 +ATOM 283 H2 HOH 80 -3.212 -4.136 -13.811 +ATOM 284 O HOH 81 -2.497 -4.322 -11.317 +ATOM 285 H1 HOH 81 -2.279 -3.840 -10.520 +ATOM 286 H2 HOH 81 -3.454 -4.315 -11.347 +ATOM 287 O HOH 82 -2.497 -4.322 -8.215 +ATOM 288 H1 HOH 82 -2.264 -3.946 -7.367 +ATOM 289 H2 HOH 82 -1.703 -4.236 -8.742 +ATOM 290 O HOH 83 -2.497 -4.322 -5.113 +ATOM 291 H1 HOH 83 -1.640 -4.518 -5.490 +ATOM 292 H2 HOH 83 -2.592 -4.946 -4.394 +ATOM 293 O HOH 84 -2.497 -4.322 -2.011 +ATOM 294 H1 HOH 84 -3.397 -4.576 -1.806 +ATOM 295 H2 HOH 84 -2.156 -3.966 -1.191 +ATOM 296 O HOH 85 -2.497 -4.322 1.091 +ATOM 297 H1 HOH 85 -2.124 -4.361 1.972 +ATOM 298 H2 HOH 85 -2.592 -5.238 0.830 +ATOM 299 O HOH 86 -2.497 -4.322 4.193 +ATOM 300 H1 HOH 86 -1.745 -4.779 3.818 +ATOM 301 H2 HOH 86 -2.131 -3.807 4.912 +ATOM 302 O HOH 87 -2.497 -4.322 7.295 +ATOM 303 H1 HOH 87 -3.054 -3.545 7.334 +ATOM 304 H2 HOH 87 -1.690 -4.019 6.881 +ATOM 305 O HOH 88 -2.497 -4.322 10.397 +ATOM 306 H1 HOH 88 -3.007 -4.881 10.984 +ATOM 307 H2 HOH 88 -1.621 -4.308 10.781 +ATOM 308 O HOH 89 -2.497 -1.220 -14.419 +ATOM 309 H1 HOH 89 -2.369 -0.628 -13.679 +ATOM 310 H2 HOH 89 -3.364 -1.600 -14.275 +ATOM 311 O HOH 90 -2.497 -1.220 -11.317 +ATOM 312 H1 HOH 90 -2.840 -1.864 -10.698 +ATOM 313 H2 HOH 90 -1.878 -0.701 -10.805 +ATOM 314 O HOH 91 -2.497 -1.220 -8.215 +ATOM 315 H1 HOH 91 -1.947 -0.711 -8.811 +ATOM 316 H2 HOH 91 -2.071 -2.076 -8.167 +ATOM 317 O HOH 92 -2.497 -1.220 -5.113 +ATOM 318 H1 HOH 92 -1.836 -1.627 -4.554 +ATOM 319 H2 HOH 92 -3.171 -1.892 -5.215 +ATOM 320 O HOH 93 -2.497 -1.220 -2.011 +ATOM 321 H1 HOH 93 -1.806 -1.710 -2.457 +ATOM 322 H2 HOH 93 -2.037 -0.515 -1.557 +ATOM 323 O HOH 94 -2.497 -1.220 1.091 +ATOM 324 H1 HOH 94 -2.141 -1.611 0.294 +ATOM 325 H2 HOH 94 -1.727 -0.986 1.608 +ATOM 326 O HOH 95 -2.497 -1.220 4.193 +ATOM 327 H1 HOH 95 -2.519 -0.290 4.418 +ATOM 328 H2 HOH 95 -2.436 -1.670 5.036 +ATOM 329 O HOH 96 -2.497 -1.220 7.295 +ATOM 330 H1 HOH 96 -1.949 -1.850 7.763 +ATOM 331 H2 HOH 96 -3.119 -1.759 6.807 +ATOM 332 O HOH 97 -2.497 -1.220 10.397 +ATOM 333 H1 HOH 97 -2.258 -1.946 10.973 +ATOM 334 H2 HOH 97 -1.661 -0.884 10.075 +ATOM 335 O HOH 98 -2.497 1.882 -14.419 +ATOM 336 H1 HOH 98 -2.200 1.416 -13.638 +ATOM 337 H2 HOH 98 -3.451 1.888 -14.346 +ATOM 338 O HOH 99 -2.497 1.882 -11.317 +ATOM 339 H1 HOH 99 -1.644 1.458 -11.223 +ATOM 340 H2 HOH 99 -3.096 1.330 -10.814 +ATOM 341 O HOH 100 -2.497 1.882 -8.215 +ATOM 342 H1 HOH 100 -2.090 1.341 -7.539 +ATOM 343 H2 HOH 100 -3.104 1.291 -8.662 +ATOM 344 O HOH 101 -2.497 1.882 -5.113 +ATOM 345 H1 HOH 101 -2.937 1.045 -5.263 +ATOM 346 H2 HOH 101 -1.597 1.644 -4.893 +ATOM 347 O HOH 102 -2.497 1.882 -2.011 +ATOM 348 H1 HOH 102 -2.397 2.644 -1.441 +ATOM 349 H2 HOH 102 -2.833 1.194 -1.436 +ATOM 350 O HOH 103 -2.497 1.882 1.091 +ATOM 351 H1 HOH 103 -2.924 1.076 0.801 +ATOM 352 H2 HOH 103 -1.805 1.588 1.682 +ATOM 353 O HOH 104 -2.497 1.882 4.193 +ATOM 354 H1 HOH 104 -2.592 2.378 3.380 +ATOM 355 H2 HOH 104 -2.302 0.990 3.908 +ATOM 356 O HOH 105 -2.497 1.882 7.295 +ATOM 357 H1 HOH 105 -3.394 1.571 7.420 +ATOM 358 H2 HOH 105 -1.975 1.359 7.903 +ATOM 359 O HOH 106 -2.497 1.882 10.397 +ATOM 360 H1 HOH 106 -2.240 2.802 10.453 +ATOM 361 H2 HOH 106 -1.703 1.427 10.118 +ATOM 362 O HOH 107 -2.497 4.984 -17.521 +ATOM 363 H1 HOH 107 -1.879 5.633 -17.856 +ATOM 364 H2 HOH 107 -2.237 4.165 -17.943 +ATOM 365 O HOH 108 -2.497 4.984 -14.419 +ATOM 366 H1 HOH 108 -2.144 4.932 -15.307 +ATOM 367 H2 HOH 108 -2.756 5.900 -14.317 +ATOM 368 O HOH 109 -2.497 4.984 -11.317 +ATOM 369 H1 HOH 109 -3.298 5.255 -10.869 +ATOM 370 H2 HOH 109 -2.755 4.215 -11.825 +ATOM 371 O HOH 110 -2.497 4.984 -8.215 +ATOM 372 H1 HOH 110 -2.108 5.505 -7.513 +ATOM 373 H2 HOH 110 -2.788 4.180 -7.785 +ATOM 374 O HOH 111 -2.497 4.984 -5.113 +ATOM 375 H1 HOH 111 -2.671 4.113 -5.470 +ATOM 376 H2 HOH 111 -3.053 5.569 -5.628 +ATOM 377 O HOH 112 -2.497 4.984 -2.011 +ATOM 378 H1 HOH 112 -1.796 4.527 -2.476 +ATOM 379 H2 HOH 112 -2.523 5.853 -2.411 +ATOM 380 O HOH 113 -2.497 4.984 1.091 +ATOM 381 H1 HOH 113 -2.532 5.859 0.705 +ATOM 382 H2 HOH 113 -2.989 5.063 1.908 +ATOM 383 O HOH 114 -2.497 4.984 4.193 +ATOM 384 H1 HOH 114 -2.109 5.610 4.803 +ATOM 385 H2 HOH 114 -1.797 4.791 3.570 +ATOM 386 O HOH 115 -2.497 4.984 7.295 +ATOM 387 H1 HOH 115 -3.009 4.378 7.831 +ATOM 388 H2 HOH 115 -1.995 4.420 6.708 +ATOM 389 O HOH 116 -2.497 4.984 10.397 +ATOM 390 H1 HOH 116 -1.747 4.674 10.904 +ATOM 391 H2 HOH 116 -3.210 4.393 10.639 +ATOM 392 O HOH 117 -2.497 4.984 13.499 +ATOM 393 H1 HOH 117 -3.232 4.753 14.067 +ATOM 394 H2 HOH 117 -2.649 5.901 13.271 +ATOM 395 O HOH 118 -2.497 8.086 -14.419 +ATOM 396 H1 HOH 118 -2.944 7.926 -15.250 +ATOM 397 H2 HOH 118 -2.490 7.234 -13.983 +ATOM 398 O HOH 119 -2.497 8.086 -11.317 +ATOM 399 H1 HOH 119 -2.420 9.036 -11.405 +ATOM 400 H2 HOH 119 -1.896 7.735 -11.973 +ATOM 401 O HOH 120 -2.497 8.086 -8.215 +ATOM 402 H1 HOH 120 -1.831 7.620 -7.711 +ATOM 403 H2 HOH 120 -2.806 8.774 -7.626 +ATOM 404 O HOH 121 -2.497 8.086 -5.113 +ATOM 405 H1 HOH 121 -3.310 8.492 -4.813 +ATOM 406 H2 HOH 121 -2.301 7.424 -4.451 +ATOM 407 O HOH 122 -2.497 8.086 -2.011 +ATOM 408 H1 HOH 122 -2.479 7.132 -2.088 +ATOM 409 H2 HOH 122 -2.757 8.248 -1.104 +ATOM 410 O HOH 123 -2.497 8.086 1.091 +ATOM 411 H1 HOH 123 -1.961 7.861 1.851 +ATOM 412 H2 HOH 123 -1.865 8.314 0.410 +ATOM 413 O HOH 124 -2.497 8.086 4.193 +ATOM 414 H1 HOH 124 -1.897 8.827 4.116 +ATOM 415 H2 HOH 124 -3.119 8.205 3.475 +ATOM 416 O HOH 125 -2.497 8.086 7.295 +ATOM 417 H1 HOH 125 -3.005 8.893 7.374 +ATOM 418 H2 HOH 125 -1.933 8.230 6.536 +ATOM 419 O HOH 126 -2.497 8.086 10.397 +ATOM 420 H1 HOH 126 -1.656 8.518 10.546 +ATOM 421 H2 HOH 126 -2.378 7.202 10.743 +ATOM 422 O HOH 127 -2.497 11.188 -14.419 +ATOM 423 H1 HOH 127 -2.945 11.667 -15.116 +ATOM 424 H2 HOH 127 -2.621 11.729 -13.639 +ATOM 425 O HOH 128 -2.497 11.188 -11.317 +ATOM 426 H1 HOH 128 -2.100 10.320 -11.248 +ATOM 427 H2 HOH 128 -1.815 11.789 -11.018 +ATOM 428 O HOH 129 -2.497 11.188 -8.215 +ATOM 429 H1 HOH 129 -1.923 11.527 -7.529 +ATOM 430 H2 HOH 129 -2.754 10.320 -7.906 +ATOM 431 O HOH 130 -2.497 11.188 -5.113 +ATOM 432 H1 HOH 130 -2.522 10.299 -4.760 +ATOM 433 H2 HOH 130 -1.985 11.686 -4.476 +ATOM 434 O HOH 131 -2.497 11.188 -2.011 +ATOM 435 H1 HOH 131 -3.066 11.679 -1.417 +ATOM 436 H2 HOH 131 -1.914 10.697 -1.433 +ATOM 437 O HOH 132 -2.497 11.188 1.091 +ATOM 438 H1 HOH 132 -2.362 11.550 1.967 +ATOM 439 H2 HOH 132 -1.614 11.066 0.744 +ATOM 440 O HOH 133 -2.497 11.188 4.193 +ATOM 441 H1 HOH 133 -3.044 10.678 3.596 +ATOM 442 H2 HOH 133 -1.700 10.668 4.294 +ATOM 443 O HOH 134 -2.497 11.188 7.295 +ATOM 444 H1 HOH 134 -2.219 11.329 8.200 +ATOM 445 H2 HOH 134 -3.077 10.428 7.338 +ATOM 446 O HOH 135 -2.497 11.188 10.397 +ATOM 447 H1 HOH 135 -1.560 11.353 10.495 +ATOM 448 H2 HOH 135 -2.580 10.778 9.537 +ATOM 449 O HOH 136 -2.497 14.290 -14.419 +ATOM 450 H1 HOH 136 -1.797 14.028 -13.822 +ATOM 451 H2 HOH 136 -3.300 14.176 -13.911 +ATOM 452 O HOH 137 -2.497 14.290 -11.317 +ATOM 453 H1 HOH 137 -2.352 14.337 -10.372 +ATOM 454 H2 HOH 137 -1.734 14.724 -11.699 +ATOM 455 O HOH 138 -2.497 14.290 -8.215 +ATOM 456 H1 HOH 138 -3.009 13.633 -7.744 +ATOM 457 H2 HOH 138 -2.916 14.351 -9.073 +ATOM 458 O HOH 139 -2.497 14.290 -5.113 +ATOM 459 H1 HOH 139 -1.956 14.329 -4.325 +ATOM 460 H2 HOH 139 -2.208 13.497 -5.563 +ATOM 461 O HOH 140 -2.497 14.290 -2.011 +ATOM 462 H1 HOH 140 -3.425 14.494 -2.130 +ATOM 463 H2 HOH 140 -2.271 14.684 -1.169 +ATOM 464 O HOH 141 -2.497 14.290 1.091 +ATOM 465 H1 HOH 141 -1.787 13.650 1.053 +ATOM 466 H2 HOH 141 -2.787 14.274 2.003 +ATOM 467 O HOH 142 -2.497 14.290 4.193 +ATOM 468 H1 HOH 142 -3.178 14.019 3.577 +ATOM 469 H2 HOH 142 -2.536 13.640 4.895 +ATOM 470 O HOH 143 -2.497 14.290 7.295 +ATOM 471 H1 HOH 143 -3.270 14.442 7.839 +ATOM 472 H2 HOH 143 -2.169 15.166 7.093 +ATOM 473 O HOH 144 -2.497 14.290 10.397 +ATOM 474 H1 HOH 144 -1.558 14.328 10.216 +ATOM 475 H2 HOH 144 -2.570 13.728 11.168 +ATOM 476 O HOH 145 -2.497 17.392 -11.317 +ATOM 477 H1 HOH 145 -1.575 17.536 -11.528 +ATOM 478 H2 HOH 145 -2.483 16.753 -10.606 +ATOM 479 O HOH 146 -2.497 17.392 -8.215 +ATOM 480 H1 HOH 146 -1.774 16.774 -8.319 +ATOM 481 H2 HOH 146 -2.761 17.301 -7.300 +ATOM 482 O HOH 147 -2.497 17.392 -5.113 +ATOM 483 H1 HOH 147 -1.800 17.844 -5.589 +ATOM 484 H2 HOH 147 -2.161 17.303 -4.222 +ATOM 485 O HOH 148 -2.497 17.392 -2.011 +ATOM 486 H1 HOH 148 -2.619 17.128 -1.099 +ATOM 487 H2 HOH 148 -2.323 18.332 -1.967 +ATOM 488 O HOH 149 -2.497 17.392 1.091 +ATOM 489 H1 HOH 149 -2.916 16.811 1.726 +ATOM 490 H2 HOH 149 -1.944 16.815 0.565 +ATOM 491 O HOH 150 -2.497 17.392 4.193 +ATOM 492 H1 HOH 150 -3.336 17.428 3.734 +ATOM 493 H2 HOH 150 -2.056 16.626 3.827 +ATOM 494 O HOH 151 -2.497 17.392 7.295 +ATOM 495 H1 HOH 151 -1.892 18.110 7.110 +ATOM 496 H2 HOH 151 -2.929 17.647 8.110 +ATOM 497 O HOH 152 -2.497 20.494 -2.011 +ATOM 498 H1 HOH 152 -1.860 21.004 -2.511 +ATOM 499 H2 HOH 152 -3.337 20.685 -2.429 +ATOM 500 O HOH 153 0.605 -10.526 -8.215 +ATOM 501 H1 HOH 153 0.344 -9.806 -7.642 +ATOM 502 H2 HOH 153 0.025 -10.452 -8.973 +ATOM 503 O HOH 154 0.605 -10.526 -5.113 +ATOM 504 H1 HOH 154 0.175 -10.915 -4.352 +ATOM 505 H2 HOH 154 0.271 -9.630 -5.145 +ATOM 506 O HOH 155 0.605 -10.526 -2.011 +ATOM 507 H1 HOH 155 0.870 -11.377 -1.663 +ATOM 508 H2 HOH 155 1.404 -10.162 -2.390 +ATOM 509 O HOH 156 0.605 -10.526 1.091 +ATOM 510 H1 HOH 156 0.606 -11.418 1.438 +ATOM 511 H2 HOH 156 0.290 -10.619 0.192 +ATOM 512 O HOH 157 0.605 -10.526 4.193 +ATOM 513 H1 HOH 157 0.999 -11.156 4.797 +ATOM 514 H2 HOH 157 -0.263 -10.354 4.558 +ATOM 515 O HOH 158 0.605 -7.424 -14.419 +ATOM 516 H1 HOH 158 1.058 -8.020 -15.016 +ATOM 517 H2 HOH 158 0.216 -7.997 -13.758 +ATOM 518 O HOH 159 0.605 -7.424 -11.317 +ATOM 519 H1 HOH 159 0.695 -6.860 -10.549 +ATOM 520 H2 HOH 159 -0.120 -7.042 -11.811 +ATOM 521 O HOH 160 0.605 -7.424 -8.215 +ATOM 522 H1 HOH 160 1.016 -7.078 -7.424 +ATOM 523 H2 HOH 160 0.008 -6.731 -8.498 +ATOM 524 O HOH 161 0.605 -7.424 -5.113 +ATOM 525 H1 HOH 161 -0.325 -7.243 -4.976 +ATOM 526 H2 HOH 161 0.851 -7.984 -4.377 +ATOM 527 O HOH 162 0.605 -7.424 -2.011 +ATOM 528 H1 HOH 162 0.805 -8.007 -1.279 +ATOM 529 H2 HOH 162 -0.213 -6.996 -1.759 +ATOM 530 O HOH 163 0.605 -7.424 1.091 +ATOM 531 H1 HOH 163 0.937 -6.800 1.736 +ATOM 532 H2 HOH 163 -0.294 -7.141 0.924 +ATOM 533 O HOH 164 0.605 -7.424 4.193 +ATOM 534 H1 HOH 164 -0.051 -8.060 3.908 +ATOM 535 H2 HOH 164 0.680 -7.565 5.137 +ATOM 536 O HOH 165 0.605 -7.424 7.295 +ATOM 537 H1 HOH 165 0.243 -6.629 6.904 +ATOM 538 H2 HOH 165 -0.005 -7.644 7.999 +ATOM 539 O HOH 166 0.605 -7.424 10.397 +ATOM 540 H1 HOH 166 0.186 -7.260 11.242 +ATOM 541 H2 HOH 166 0.918 -8.327 10.456 +ATOM 542 O HOH 167 0.605 -4.322 -14.419 +ATOM 543 H1 HOH 167 1.543 -4.489 -14.331 +ATOM 544 H2 HOH 167 0.417 -3.651 -13.764 +ATOM 545 O HOH 168 0.605 -4.322 -11.317 +ATOM 546 H1 HOH 168 0.573 -5.237 -11.038 +ATOM 547 H2 HOH 168 0.639 -4.364 -12.273 +ATOM 548 O HOH 169 0.605 -4.322 -8.215 +ATOM 549 H1 HOH 169 0.029 -3.563 -8.127 +ATOM 550 H2 HOH 169 0.390 -4.874 -7.463 +ATOM 551 O HOH 170 0.605 -4.322 -5.113 +ATOM 552 H1 HOH 170 -0.080 -4.268 -4.447 +ATOM 553 H2 HOH 170 1.257 -4.914 -4.739 +ATOM 554 O HOH 171 0.605 -4.322 -2.011 +ATOM 555 H1 HOH 171 1.101 -3.560 -1.713 +ATOM 556 H2 HOH 171 -0.104 -3.955 -2.538 +ATOM 557 O HOH 172 0.605 -4.322 1.091 +ATOM 558 H1 HOH 172 0.807 -3.633 0.459 +ATOM 559 H2 HOH 172 0.239 -5.032 0.563 +ATOM 560 O HOH 173 0.605 -4.322 4.193 +ATOM 561 H1 HOH 173 0.814 -4.126 5.106 +ATOM 562 H2 HOH 173 -0.352 -4.337 4.164 +ATOM 563 O HOH 174 0.605 -4.322 7.295 +ATOM 564 H1 HOH 174 0.577 -3.628 7.953 +ATOM 565 H2 HOH 174 0.699 -3.860 6.463 +ATOM 566 O HOH 175 0.605 -4.322 10.397 +ATOM 567 H1 HOH 175 1.388 -4.845 10.570 +ATOM 568 H2 HOH 175 0.075 -4.416 11.189 +ATOM 569 O HOH 176 0.605 -1.220 -17.521 +ATOM 570 H1 HOH 176 0.894 -1.960 -18.055 +ATOM 571 H2 HOH 176 0.544 -1.574 -16.634 +ATOM 572 O HOH 177 0.605 -1.220 -14.419 +ATOM 573 H1 HOH 177 1.328 -1.467 -13.844 +ATOM 574 H2 HOH 177 -0.101 -1.824 -14.190 +ATOM 575 O HOH 178 0.605 -1.220 -11.317 +ATOM 576 H1 HOH 178 -0.119 -1.766 -11.012 +ATOM 577 H2 HOH 178 1.361 -1.520 -10.813 +ATOM 578 O HOH 179 0.605 -1.220 -8.215 +ATOM 579 H1 HOH 179 1.356 -0.631 -8.153 +ATOM 580 H2 HOH 179 -0.148 -0.674 -7.987 +ATOM 581 O HOH 180 0.605 -1.220 -5.113 +ATOM 582 H1 HOH 180 -0.129 -1.197 -4.499 +ATOM 583 H2 HOH 180 1.169 -0.497 -4.840 +ATOM 584 O HOH 181 0.605 -1.220 -2.011 +ATOM 585 H1 HOH 181 0.376 -0.394 -2.436 +ATOM 586 H2 HOH 181 1.498 -1.088 -1.693 +ATOM 587 O HOH 182 0.605 -1.220 1.091 +ATOM 588 H1 HOH 182 -0.043 -0.653 0.672 +ATOM 589 H2 HOH 182 0.103 -1.726 1.730 +ATOM 590 O HOH 183 0.605 -1.220 4.193 +ATOM 591 H1 HOH 183 0.115 -1.297 3.375 +ATOM 592 H2 HOH 183 1.509 -1.068 3.918 +ATOM 593 O HOH 184 0.605 -1.220 7.295 +ATOM 594 H1 HOH 184 0.731 -0.482 6.699 +ATOM 595 H2 HOH 184 0.061 -0.868 8.000 +ATOM 596 O HOH 185 0.605 -1.220 10.397 +ATOM 597 H1 HOH 185 1.210 -1.310 9.661 +ATOM 598 H2 HOH 185 1.079 -1.585 11.144 +ATOM 599 O HOH 186 0.605 -1.220 13.499 +ATOM 600 H1 HOH 186 0.867 -1.921 14.096 +ATOM 601 H2 HOH 186 1.285 -1.210 12.826 +ATOM 602 O HOH 187 0.605 1.882 -17.521 +ATOM 603 H1 HOH 187 0.595 0.948 -17.313 +ATOM 604 H2 HOH 187 -0.022 1.975 -18.238 +ATOM 605 O HOH 188 0.605 1.882 -14.419 +ATOM 606 H1 HOH 188 0.943 1.328 -15.123 +ATOM 607 H2 HOH 188 0.857 2.770 -14.671 +ATOM 608 O HOH 189 0.605 1.882 -11.317 +ATOM 609 H1 HOH 189 -0.027 1.204 -11.076 +ATOM 610 H2 HOH 189 0.335 2.651 -10.815 +ATOM 611 O HOH 190 0.605 1.882 -8.215 +ATOM 612 H1 HOH 190 0.508 2.461 -7.459 +ATOM 613 H2 HOH 190 0.275 1.036 -7.913 +ATOM 614 O HOH 191 0.605 1.882 -5.113 +ATOM 615 H1 HOH 191 0.663 1.015 -4.713 +ATOM 616 H2 HOH 191 1.200 1.842 -5.861 +ATOM 617 O HOH 192 0.605 1.882 -2.011 +ATOM 618 H1 HOH 192 0.594 0.957 -1.766 +ATOM 619 H2 HOH 192 1.344 1.962 -2.613 +ATOM 620 O HOH 193 0.605 1.882 1.091 +ATOM 621 H1 HOH 193 0.009 2.431 0.581 +ATOM 622 H2 HOH 193 0.108 1.654 1.876 +ATOM 623 O HOH 194 0.605 1.882 4.193 +ATOM 624 H1 HOH 194 -0.253 1.637 3.846 +ATOM 625 H2 HOH 194 0.519 1.778 5.141 +ATOM 626 O HOH 195 0.605 1.882 7.295 +ATOM 627 H1 HOH 195 1.351 2.089 7.857 +ATOM 628 H2 HOH 195 0.667 2.507 6.573 +ATOM 629 O HOH 196 0.605 1.882 10.397 +ATOM 630 H1 HOH 196 0.013 2.065 11.127 +ATOM 631 H2 HOH 196 0.128 2.177 9.622 +ATOM 632 O HOH 197 0.605 1.882 13.499 +ATOM 633 H1 HOH 197 1.202 2.194 12.820 +ATOM 634 H2 HOH 197 1.141 1.846 14.291 +ATOM 635 O HOH 198 0.605 4.984 -17.521 +ATOM 636 H1 HOH 198 1.143 5.048 -18.310 +ATOM 637 H2 HOH 198 -0.078 5.644 -17.643 +ATOM 638 O HOH 199 0.605 4.984 -14.419 +ATOM 639 H1 HOH 199 1.552 5.049 -14.540 +ATOM 640 H2 HOH 199 0.498 4.692 -13.514 +ATOM 641 O HOH 200 0.605 4.984 -11.317 +ATOM 642 H1 HOH 200 0.659 4.357 -10.596 +ATOM 643 H2 HOH 200 1.441 4.897 -11.775 +ATOM 644 O HOH 201 0.605 4.984 -8.215 +ATOM 645 H1 HOH 201 0.708 4.299 -7.555 +ATOM 646 H2 HOH 201 1.494 5.152 -8.528 +ATOM 647 O HOH 202 0.605 4.984 -5.113 +ATOM 648 H1 HOH 202 0.025 5.743 -5.051 +ATOM 649 H2 HOH 202 1.405 5.326 -5.510 +ATOM 650 O HOH 203 0.605 4.984 1.091 +ATOM 651 H1 HOH 203 0.821 4.094 1.369 +ATOM 652 H2 HOH 203 0.868 5.536 1.827 +ATOM 653 O HOH 204 0.605 4.984 4.193 +ATOM 654 H1 HOH 204 0.659 4.200 3.646 +ATOM 655 H2 HOH 204 0.863 4.686 5.065 +ATOM 656 O HOH 205 0.605 4.984 7.295 +ATOM 657 H1 HOH 205 1.062 4.429 7.927 +ATOM 658 H2 HOH 205 0.228 5.688 7.823 +ATOM 659 O HOH 206 0.605 4.984 10.397 +ATOM 660 H1 HOH 206 0.127 4.325 9.895 +ATOM 661 H2 HOH 206 0.326 5.819 10.023 +ATOM 662 O HOH 207 0.605 4.984 13.499 +ATOM 663 H1 HOH 207 0.420 4.078 13.254 +ATOM 664 H2 HOH 207 1.519 5.118 13.250 +ATOM 665 O HOH 208 0.605 8.086 -17.521 +ATOM 666 H1 HOH 208 -0.049 7.485 -17.878 +ATOM 667 H2 HOH 208 1.174 8.288 -18.263 +ATOM 668 O HOH 209 0.605 8.086 -14.419 +ATOM 669 H1 HOH 209 -0.005 7.459 -14.806 +ATOM 670 H2 HOH 209 0.934 8.591 -15.163 +ATOM 671 O HOH 210 0.605 8.086 -11.317 +ATOM 672 H1 HOH 210 0.830 8.036 -10.388 +ATOM 673 H2 HOH 210 -0.047 7.397 -11.443 +ATOM 674 O HOH 211 0.605 8.086 -8.215 +ATOM 675 H1 HOH 211 0.839 8.695 -7.515 +ATOM 676 H2 HOH 211 -0.345 7.993 -8.145 +ATOM 677 O HOH 212 0.605 8.086 -5.113 +ATOM 678 H1 HOH 212 1.236 7.729 -4.489 +ATOM 679 H2 HOH 212 -0.213 8.145 -4.619 +ATOM 680 O HOH 213 0.605 8.086 -2.011 +ATOM 681 H1 HOH 213 1.065 7.287 -1.754 +ATOM 682 H2 HOH 213 -0.243 8.027 -1.572 +ATOM 683 O HOH 214 0.605 8.086 1.091 +ATOM 684 H1 HOH 214 0.413 7.149 1.061 +ATOM 685 H2 HOH 214 1.541 8.146 0.901 +ATOM 686 O HOH 215 0.605 8.086 4.193 +ATOM 687 H1 HOH 215 -0.332 7.902 4.264 +ATOM 688 H2 HOH 215 0.849 8.421 5.056 +ATOM 689 O HOH 216 0.605 8.086 7.295 +ATOM 690 H1 HOH 216 -0.038 7.960 6.598 +ATOM 691 H2 HOH 216 1.184 8.774 6.967 +ATOM 692 O HOH 217 0.605 8.086 10.397 +ATOM 693 H1 HOH 217 -0.076 7.508 10.742 +ATOM 694 H2 HOH 217 1.050 8.423 11.175 +ATOM 695 O HOH 218 0.605 8.086 13.499 +ATOM 696 H1 HOH 218 0.085 7.508 14.058 +ATOM 697 H2 HOH 218 0.299 7.901 12.612 +ATOM 698 O HOH 219 0.605 11.188 -17.521 +ATOM 699 H1 HOH 219 1.378 11.306 -18.073 +ATOM 700 H2 HOH 219 0.811 11.661 -16.715 +ATOM 701 O HOH 220 0.605 11.188 -14.419 +ATOM 702 H1 HOH 220 1.336 10.603 -14.224 +ATOM 703 H2 HOH 220 0.631 11.845 -13.724 +ATOM 704 O HOH 221 0.605 11.188 -11.317 +ATOM 705 H1 HOH 221 1.483 11.522 -11.500 +ATOM 706 H2 HOH 221 0.022 11.917 -11.531 +ATOM 707 O HOH 222 0.605 11.188 -8.215 +ATOM 708 H1 HOH 222 1.384 10.926 -7.725 +ATOM 709 H2 HOH 222 0.660 12.143 -8.260 +ATOM 710 O HOH 223 0.605 11.188 -5.113 +ATOM 711 H1 HOH 223 1.342 11.483 -4.579 +ATOM 712 H2 HOH 223 1.011 10.730 -5.849 +ATOM 713 O HOH 224 0.605 11.188 -2.011 +ATOM 714 H1 HOH 224 1.264 11.104 -1.323 +ATOM 715 H2 HOH 224 0.002 10.462 -1.856 +ATOM 716 O HOH 225 0.605 11.188 1.091 +ATOM 717 H1 HOH 225 0.223 10.627 1.766 +ATOM 718 H2 HOH 225 0.090 11.994 1.129 +ATOM 719 O HOH 226 0.605 11.188 4.193 +ATOM 720 H1 HOH 226 0.220 12.038 4.408 +ATOM 721 H2 HOH 226 0.332 11.022 3.291 +ATOM 722 O HOH 227 0.605 11.188 7.295 +ATOM 723 H1 HOH 227 1.217 10.546 7.653 +ATOM 724 H2 HOH 227 0.138 10.717 6.606 +ATOM 725 O HOH 228 0.605 11.188 10.397 +ATOM 726 H1 HOH 228 1.230 11.807 10.020 +ATOM 727 H2 HOH 228 1.111 10.703 11.049 +ATOM 728 O HOH 229 0.605 11.188 13.499 +ATOM 729 H1 HOH 229 0.620 10.377 12.991 +ATOM 730 H2 HOH 229 0.920 10.934 14.366 +ATOM 731 O HOH 230 0.605 14.290 -14.419 +ATOM 732 H1 HOH 230 1.146 14.902 -14.918 +ATOM 733 H2 HOH 230 -0.243 14.302 -14.864 +ATOM 734 O HOH 231 0.605 14.290 -11.317 +ATOM 735 H1 HOH 231 0.621 13.605 -10.649 +ATOM 736 H2 HOH 231 -0.233 14.733 -11.187 +ATOM 737 O HOH 232 0.605 14.290 -8.215 +ATOM 738 H1 HOH 232 1.113 15.057 -7.951 +ATOM 739 H2 HOH 232 -0.071 14.208 -7.543 +ATOM 740 O HOH 233 0.605 14.290 -5.113 +ATOM 741 H1 HOH 233 0.454 13.416 -4.754 +ATOM 742 H2 HOH 233 1.485 14.248 -5.487 +ATOM 743 O HOH 234 0.605 14.290 -2.011 +ATOM 744 H1 HOH 234 1.281 13.639 -1.824 +ATOM 745 H2 HOH 234 0.840 14.641 -2.870 +ATOM 746 O HOH 235 0.605 14.290 1.091 +ATOM 747 H1 HOH 235 0.955 13.635 1.694 +ATOM 748 H2 HOH 235 0.992 14.068 0.244 +ATOM 749 O HOH 236 0.605 14.290 4.193 +ATOM 750 H1 HOH 236 1.158 15.013 4.489 +ATOM 751 H2 HOH 236 0.822 14.186 3.267 +ATOM 752 O HOH 237 0.605 14.290 7.295 +ATOM 753 H1 HOH 237 -0.101 14.393 7.933 +ATOM 754 H2 HOH 237 1.145 15.072 7.408 +ATOM 755 O HOH 238 0.605 14.290 10.397 +ATOM 756 H1 HOH 238 -0.196 14.320 9.873 +ATOM 757 H2 HOH 238 0.600 13.419 10.793 +ATOM 758 O HOH 239 0.605 17.392 -14.419 +ATOM 759 H1 HOH 239 0.618 17.200 -15.357 +ATOM 760 H2 HOH 239 0.825 18.322 -14.362 +ATOM 761 O HOH 240 0.605 17.392 -11.317 +ATOM 762 H1 HOH 240 0.734 17.394 -10.369 +ATOM 763 H2 HOH 240 -0.309 17.652 -11.436 +ATOM 764 O HOH 241 0.605 17.392 -8.215 +ATOM 765 H1 HOH 241 0.788 18.107 -7.606 +ATOM 766 H2 HOH 241 1.448 16.955 -8.333 +ATOM 767 O HOH 242 0.605 17.392 -5.113 +ATOM 768 H1 HOH 242 0.224 18.225 -5.391 +ATOM 769 H2 HOH 242 -0.000 16.729 -5.445 +ATOM 770 O HOH 243 0.605 17.392 -2.011 +ATOM 771 H1 HOH 243 0.641 17.051 -2.904 +ATOM 772 H2 HOH 243 0.088 18.195 -2.081 +ATOM 773 O HOH 244 0.605 17.392 1.091 +ATOM 774 H1 HOH 244 0.054 17.986 1.601 +ATOM 775 H2 HOH 244 1.158 17.970 0.566 +ATOM 776 O HOH 245 0.605 17.392 4.193 +ATOM 777 H1 HOH 245 0.223 16.645 4.654 +ATOM 778 H2 HOH 245 1.118 17.001 3.486 +ATOM 779 O HOH 246 0.605 17.392 7.295 +ATOM 780 H1 HOH 246 1.054 17.266 6.460 +ATOM 781 H2 HOH 246 -0.323 17.289 7.086 +ATOM 782 O HOH 247 0.605 17.392 10.397 +ATOM 783 H1 HOH 247 0.182 17.063 11.190 +ATOM 784 H2 HOH 247 1.539 17.389 10.605 +ATOM 785 O HOH 248 0.605 20.494 -8.215 +ATOM 786 H1 HOH 248 -0.324 20.574 -7.997 +ATOM 787 H2 HOH 248 1.051 20.496 -7.369 +ATOM 788 O HOH 249 0.605 20.494 -5.113 +ATOM 789 H1 HOH 249 -0.238 20.072 -4.947 +ATOM 790 H2 HOH 249 0.628 20.618 -6.062 +ATOM 791 O HOH 250 0.605 20.494 -2.011 +ATOM 792 H1 HOH 250 0.377 21.151 -1.353 +ATOM 793 H2 HOH 250 0.851 21.003 -2.783 +ATOM 794 O HOH 251 0.605 20.494 1.091 +ATOM 795 H1 HOH 251 0.197 20.323 1.940 +ATOM 796 H2 HOH 251 0.269 19.804 0.520 +ATOM 797 O HOH 252 0.605 20.494 4.193 +ATOM 798 H1 HOH 252 0.348 20.581 5.111 +ATOM 799 H2 HOH 252 1.372 21.059 4.104 +ATOM 800 O HOH 253 3.707 -13.628 -5.113 +ATOM 801 H1 HOH 253 4.333 -14.017 -4.502 +ATOM 802 H2 HOH 253 3.701 -14.224 -5.862 +ATOM 803 O HOH 254 3.707 -13.628 -2.011 +ATOM 804 H1 HOH 254 3.425 -14.532 -1.867 +ATOM 805 H2 HOH 254 2.914 -13.171 -2.292 +ATOM 806 O HOH 255 3.707 -13.628 1.091 +ATOM 807 H1 HOH 255 2.983 -14.176 0.788 +ATOM 808 H2 HOH 255 4.493 -14.137 0.891 +ATOM 809 O HOH 256 3.707 -10.526 -11.317 +ATOM 810 H1 HOH 256 4.137 -11.035 -12.004 +ATOM 811 H2 HOH 256 4.067 -10.873 -10.501 +ATOM 812 O HOH 257 3.707 -10.526 -8.215 +ATOM 813 H1 HOH 257 4.643 -10.505 -8.019 +ATOM 814 H2 HOH 257 3.294 -10.104 -7.462 +ATOM 815 O HOH 258 3.707 -10.526 -5.113 +ATOM 816 H1 HOH 258 2.959 -10.240 -4.590 +ATOM 817 H2 HOH 258 4.090 -9.715 -5.447 +ATOM 818 O HOH 259 3.707 -10.526 -2.011 +ATOM 819 H1 HOH 259 2.807 -10.461 -1.692 +ATOM 820 H2 HOH 259 3.620 -10.841 -2.911 +ATOM 821 O HOH 260 3.707 -10.526 1.091 +ATOM 822 H1 HOH 260 3.579 -11.148 0.374 +ATOM 823 H2 HOH 260 4.335 -9.891 0.749 +ATOM 824 O HOH 261 3.707 -10.526 4.193 +ATOM 825 H1 HOH 261 4.097 -9.653 4.165 +ATOM 826 H2 HOH 261 4.273 -11.023 4.783 +ATOM 827 O HOH 262 3.707 -10.526 7.295 +ATOM 828 H1 HOH 262 4.273 -11.199 6.918 +ATOM 829 H2 HOH 262 3.612 -9.875 6.600 +ATOM 830 O HOH 263 3.707 -7.424 -14.419 +ATOM 831 H1 HOH 263 3.514 -6.590 -14.846 +ATOM 832 H2 HOH 263 3.363 -7.325 -13.532 +ATOM 833 O HOH 264 3.707 -7.424 -11.317 +ATOM 834 H1 HOH 264 4.407 -6.772 -11.299 +ATOM 835 H2 HOH 264 3.206 -7.261 -10.518 +ATOM 836 O HOH 265 3.707 -7.424 -8.215 +ATOM 837 H1 HOH 265 3.636 -7.430 -7.261 +ATOM 838 H2 HOH 265 3.373 -6.566 -8.475 +ATOM 839 O HOH 266 3.707 -7.424 -5.113 +ATOM 840 H1 HOH 266 3.513 -6.705 -5.714 +ATOM 841 H2 HOH 266 4.620 -7.287 -4.861 +ATOM 842 O HOH 267 3.707 -7.424 -2.011 +ATOM 843 H1 HOH 267 4.079 -6.984 -2.775 +ATOM 844 H2 HOH 267 2.769 -7.243 -2.063 +ATOM 845 O HOH 268 3.707 -7.424 1.091 +ATOM 846 H1 HOH 268 3.637 -7.954 1.885 +ATOM 847 H2 HOH 268 4.612 -7.542 0.803 +ATOM 848 O HOH 269 3.707 -7.424 4.193 +ATOM 849 H1 HOH 269 3.460 -6.525 4.408 +ATOM 850 H2 HOH 269 3.259 -7.959 4.848 +ATOM 851 O HOH 270 3.707 -7.424 7.295 +ATOM 852 H1 HOH 270 4.438 -7.466 7.911 +ATOM 853 H2 HOH 270 4.040 -7.837 6.499 +ATOM 854 O HOH 271 3.707 -7.424 10.397 +ATOM 855 H1 HOH 271 4.275 -7.245 11.146 +ATOM 856 H2 HOH 271 4.028 -8.254 10.045 +ATOM 857 O HOH 272 3.707 -4.322 -17.521 +ATOM 858 H1 HOH 272 3.673 -5.146 -17.036 +ATOM 859 H2 HOH 272 4.358 -3.797 -17.057 +ATOM 860 O HOH 273 3.707 -4.322 -14.419 +ATOM 861 H1 HOH 273 3.945 -3.694 -15.101 +ATOM 862 H2 HOH 273 3.825 -5.179 -14.830 +ATOM 863 O HOH 274 3.707 -4.322 -11.317 +ATOM 864 H1 HOH 274 4.466 -4.441 -11.887 +ATOM 865 H2 HOH 274 3.872 -4.902 -10.574 +ATOM 866 O HOH 275 3.707 -4.322 -8.215 +ATOM 867 H1 HOH 275 3.147 -5.014 -7.862 +ATOM 868 H2 HOH 275 4.519 -4.769 -8.454 +ATOM 869 O HOH 276 3.707 -4.322 -5.113 +ATOM 870 H1 HOH 276 2.959 -3.726 -5.151 +ATOM 871 H2 HOH 276 3.476 -4.952 -4.430 +ATOM 872 O HOH 277 3.707 -4.322 -2.011 +ATOM 873 H1 HOH 277 4.079 -4.677 -2.818 +ATOM 874 H2 HOH 277 3.221 -3.547 -2.291 +ATOM 875 O HOH 278 3.707 -4.322 1.091 +ATOM 876 H1 HOH 278 4.529 -4.508 0.638 +ATOM 877 H2 HOH 278 3.591 -5.059 1.691 +ATOM 878 O HOH 279 3.707 -4.322 4.193 +ATOM 879 H1 HOH 279 3.895 -3.428 3.910 +ATOM 880 H2 HOH 279 3.233 -4.218 5.018 +ATOM 881 O HOH 280 3.707 -4.322 7.295 +ATOM 882 H1 HOH 280 4.216 -4.772 7.969 +ATOM 883 H2 HOH 280 3.101 -3.765 7.784 +ATOM 884 O HOH 281 3.707 -4.322 10.397 +ATOM 885 H1 HOH 281 3.680 -4.936 9.664 +ATOM 886 H2 HOH 281 2.819 -4.336 10.754 +ATOM 887 O HOH 282 3.707 -4.322 13.499 +ATOM 888 H1 HOH 282 2.888 -4.635 13.883 +ATOM 889 H2 HOH 282 4.167 -3.902 14.225 +ATOM 890 O HOH 283 3.707 -1.220 -17.521 +ATOM 891 H1 HOH 283 3.884 -0.834 -18.379 +ATOM 892 H2 HOH 283 2.979 -1.822 -17.675 +ATOM 893 O HOH 284 3.707 -1.220 -14.419 +ATOM 894 H1 HOH 284 3.493 -0.971 -13.520 +ATOM 895 H2 HOH 284 2.991 -1.798 -14.685 +ATOM 896 O HOH 285 3.707 -1.220 -11.317 +ATOM 897 H1 HOH 285 3.439 -0.360 -11.641 +ATOM 898 H2 HOH 285 4.422 -1.035 -10.708 +ATOM 899 O HOH 286 3.707 -1.220 -8.215 +ATOM 900 H1 HOH 286 4.296 -1.271 -7.462 +ATOM 901 H2 HOH 286 3.842 -0.340 -8.567 +ATOM 902 O HOH 287 3.707 -1.220 -5.113 +ATOM 903 H1 HOH 287 3.223 -1.952 -4.731 +ATOM 904 H2 HOH 287 4.137 -0.801 -4.368 +ATOM 905 O HOH 288 3.707 -1.220 -2.011 +ATOM 906 H1 HOH 288 3.034 -1.883 -1.859 +ATOM 907 H2 HOH 288 4.319 -1.329 -1.284 +ATOM 908 O HOH 289 3.707 -1.220 1.091 +ATOM 909 H1 HOH 289 2.923 -0.812 1.458 +ATOM 910 H2 HOH 289 3.405 -2.065 0.759 +ATOM 911 O HOH 290 3.707 -1.220 4.193 +ATOM 912 H1 HOH 290 3.459 -0.578 4.858 +ATOM 913 H2 HOH 290 3.682 -2.061 4.650 +ATOM 914 O HOH 291 3.707 -1.220 7.295 +ATOM 915 H1 HOH 291 3.139 -1.820 7.779 +ATOM 916 H2 HOH 291 3.112 -0.560 6.940 +ATOM 917 O HOH 292 3.707 -1.220 10.397 +ATOM 918 H1 HOH 292 4.017 -2.125 10.434 +ATOM 919 H2 HOH 292 3.326 -1.133 9.524 +ATOM 920 O HOH 293 3.707 -1.220 13.499 +ATOM 921 H1 HOH 293 3.803 -2.127 13.210 +ATOM 922 H2 HOH 293 4.589 -0.855 13.439 +ATOM 923 O HOH 294 3.707 1.882 -20.623 +ATOM 924 H1 HOH 294 3.207 1.375 -21.263 +ATOM 925 H2 HOH 294 3.597 2.791 -20.900 +ATOM 926 O HOH 295 3.707 1.882 -17.521 +ATOM 927 H1 HOH 295 3.189 2.647 -17.773 +ATOM 928 H2 HOH 295 3.780 1.367 -18.325 +ATOM 929 O HOH 296 3.707 1.882 -14.419 +ATOM 930 H1 HOH 296 3.807 2.220 -13.530 +ATOM 931 H2 HOH 296 2.785 1.632 -14.478 +ATOM 932 O HOH 297 3.707 1.882 -11.317 +ATOM 933 H1 HOH 297 4.558 2.033 -10.907 +ATOM 934 H2 HOH 297 3.915 1.635 -12.218 +ATOM 935 O HOH 298 3.707 1.882 -5.113 +ATOM 936 H1 HOH 298 4.663 1.845 -5.121 +ATOM 937 H2 HOH 298 3.440 1.085 -4.656 +ATOM 938 O HOH 299 3.707 1.882 -2.011 +ATOM 939 H1 HOH 299 4.477 1.851 -2.579 +ATOM 940 H2 HOH 299 2.994 2.154 -2.588 +ATOM 941 O HOH 300 3.707 1.882 1.091 +ATOM 942 H1 HOH 300 3.489 0.952 1.032 +ATOM 943 H2 HOH 300 2.883 2.332 0.903 +ATOM 944 O HOH 301 3.707 1.882 4.193 +ATOM 945 H1 HOH 301 2.996 2.501 4.360 +ATOM 946 H2 HOH 301 4.296 1.988 4.940 +ATOM 947 O HOH 302 3.707 1.882 7.295 +ATOM 948 H1 HOH 302 4.132 1.751 8.143 +ATOM 949 H2 HOH 302 3.875 1.071 6.815 +ATOM 950 O HOH 303 3.707 1.882 10.397 +ATOM 951 H1 HOH 303 3.621 1.016 10.796 +ATOM 952 H2 HOH 303 2.932 2.360 10.692 +ATOM 953 O HOH 304 3.707 1.882 13.499 +ATOM 954 H1 HOH 304 4.212 1.474 12.796 +ATOM 955 H2 HOH 304 2.793 1.737 13.255 +ATOM 956 O HOH 305 3.707 1.882 16.601 +ATOM 957 H1 HOH 305 3.479 1.253 17.286 +ATOM 958 H2 HOH 305 3.093 1.697 15.891 +ATOM 959 O HOH 306 3.707 4.984 -20.623 +ATOM 960 H1 HOH 306 2.995 4.488 -21.028 +ATOM 961 H2 HOH 306 4.393 4.335 -20.467 +ATOM 962 O HOH 307 3.707 4.984 -17.521 +ATOM 963 H1 HOH 307 3.094 5.716 -17.586 +ATOM 964 H2 HOH 307 3.713 4.598 -18.397 +ATOM 965 O HOH 308 3.707 4.984 -14.419 +ATOM 966 H1 HOH 308 2.959 5.572 -14.315 +ATOM 967 H2 HOH 308 3.318 4.139 -14.645 +ATOM 968 O HOH 309 3.707 4.984 -11.317 +ATOM 969 H1 HOH 309 3.412 4.294 -11.911 +ATOM 970 H2 HOH 309 4.555 4.679 -10.996 +ATOM 971 O HOH 310 3.707 4.984 1.091 +ATOM 972 H1 HOH 310 2.982 5.250 0.526 +ATOM 973 H2 HOH 310 3.987 5.793 1.518 +ATOM 974 O HOH 311 3.707 4.984 4.193 +ATOM 975 H1 HOH 311 3.587 5.743 3.623 +ATOM 976 H2 HOH 311 4.594 4.679 4.004 +ATOM 977 O HOH 312 3.707 4.984 7.295 +ATOM 978 H1 HOH 312 2.907 4.460 7.258 +ATOM 979 H2 HOH 312 3.717 5.343 8.182 +ATOM 980 O HOH 313 3.707 4.984 10.397 +ATOM 981 H1 HOH 313 4.531 5.154 9.942 +ATOM 982 H2 HOH 313 3.295 4.282 9.894 +ATOM 983 O HOH 314 3.707 4.984 13.499 +ATOM 984 H1 HOH 314 3.632 5.500 12.697 +ATOM 985 H2 HOH 314 3.871 4.091 13.196 +ATOM 986 O HOH 315 3.707 4.984 16.601 +ATOM 987 H1 HOH 315 4.062 4.109 16.445 +ATOM 988 H2 HOH 315 4.346 5.577 16.206 +ATOM 989 O HOH 316 3.707 8.086 -20.623 +ATOM 990 H1 HOH 316 3.103 8.722 -21.007 +ATOM 991 H2 HOH 316 3.272 7.794 -19.823 +ATOM 992 O HOH 317 3.707 8.086 -17.521 +ATOM 993 H1 HOH 317 3.868 8.776 -16.878 +ATOM 994 H2 HOH 317 4.578 7.837 -17.829 +ATOM 995 O HOH 318 3.707 8.086 -14.419 +ATOM 996 H1 HOH 318 3.311 7.818 -13.590 +ATOM 997 H2 HOH 318 3.467 7.393 -15.035 +ATOM 998 O HOH 319 3.707 8.086 -11.317 +ATOM 999 H1 HOH 319 4.255 8.857 -11.174 +ATOM 1000 H2 HOH 319 2.817 8.388 -11.138 +ATOM 1001 O HOH 320 3.707 8.086 -8.215 +ATOM 1002 H1 HOH 320 3.799 7.262 -7.737 +ATOM 1003 H2 HOH 320 3.381 7.829 -9.077 +ATOM 1004 O HOH 321 3.707 8.086 -5.113 +ATOM 1005 H1 HOH 321 3.313 7.293 -5.477 +ATOM 1006 H2 HOH 321 4.274 7.771 -4.409 +ATOM 1007 O HOH 322 3.707 8.086 1.091 +ATOM 1008 H1 HOH 322 3.030 8.731 1.296 +ATOM 1009 H2 HOH 322 3.763 7.540 1.875 +ATOM 1010 O HOH 323 3.707 8.086 4.193 +ATOM 1011 H1 HOH 323 4.312 8.522 4.793 +ATOM 1012 H2 HOH 323 3.269 8.801 3.732 +ATOM 1013 O HOH 324 3.707 8.086 7.295 +ATOM 1014 H1 HOH 324 3.979 8.662 8.009 +ATOM 1015 H2 HOH 324 4.336 7.365 7.315 +ATOM 1016 O HOH 325 3.707 8.086 10.397 +ATOM 1017 H1 HOH 325 3.517 7.728 11.264 +ATOM 1018 H2 HOH 325 3.818 9.025 10.544 +ATOM 1019 O HOH 326 3.707 8.086 13.499 +ATOM 1020 H1 HOH 326 4.094 7.398 14.040 +ATOM 1021 H2 HOH 326 2.820 7.776 13.316 +ATOM 1022 O HOH 327 3.707 8.086 16.601 +ATOM 1023 H1 HOH 327 3.497 7.416 17.252 +ATOM 1024 H2 HOH 327 4.629 7.938 16.393 +ATOM 1025 O HOH 328 3.707 11.188 -17.521 +ATOM 1026 H1 HOH 328 2.901 11.258 -17.010 +ATOM 1027 H2 HOH 328 4.408 11.259 -16.874 +ATOM 1028 O HOH 329 3.707 11.188 -14.419 +ATOM 1029 H1 HOH 329 3.094 11.866 -14.136 +ATOM 1030 H2 HOH 329 4.570 11.587 -14.314 +ATOM 1031 O HOH 330 3.707 11.188 -11.317 +ATOM 1032 H1 HOH 330 3.852 12.132 -11.375 +ATOM 1033 H2 HOH 330 4.173 10.922 -10.525 +ATOM 1034 O HOH 331 3.707 11.188 -8.215 +ATOM 1035 H1 HOH 331 3.200 10.394 -8.385 +ATOM 1036 H2 HOH 331 4.619 10.901 -8.245 +ATOM 1037 O HOH 332 3.707 11.188 -5.113 +ATOM 1038 H1 HOH 332 3.222 11.997 -5.275 +ATOM 1039 H2 HOH 332 3.403 10.894 -4.255 +ATOM 1040 O HOH 333 3.707 11.188 -2.011 +ATOM 1041 H1 HOH 333 3.988 11.102 -2.922 +ATOM 1042 H2 HOH 333 4.472 11.540 -1.556 +ATOM 1043 O HOH 334 3.707 11.188 1.091 +ATOM 1044 H1 HOH 334 3.198 10.395 0.922 +ATOM 1045 H2 HOH 334 4.335 10.931 1.766 +ATOM 1046 O HOH 335 3.707 11.188 4.193 +ATOM 1047 H1 HOH 335 3.108 10.804 3.553 +ATOM 1048 H2 HOH 335 3.800 12.100 3.918 +ATOM 1049 O HOH 336 3.707 11.188 7.295 +ATOM 1050 H1 HOH 336 3.319 11.710 6.593 +ATOM 1051 H2 HOH 336 3.340 10.312 7.174 +ATOM 1052 O HOH 337 3.707 11.188 10.397 +ATOM 1053 H1 HOH 337 4.404 11.107 9.747 +ATOM 1054 H2 HOH 337 4.069 11.770 11.065 +ATOM 1055 O HOH 338 3.707 11.188 13.499 +ATOM 1056 H1 HOH 338 3.131 10.855 14.187 +ATOM 1057 H2 HOH 338 4.389 10.523 13.414 +ATOM 1058 O HOH 339 3.707 14.290 -17.521 +ATOM 1059 H1 HOH 339 4.006 14.860 -16.813 +ATOM 1060 H2 HOH 339 3.532 13.451 -17.096 +ATOM 1061 O HOH 340 3.707 14.290 -14.419 +ATOM 1062 H1 HOH 340 4.210 15.047 -14.120 +ATOM 1063 H2 HOH 340 4.314 13.804 -14.977 +ATOM 1064 O HOH 341 3.707 14.290 -11.317 +ATOM 1065 H1 HOH 341 3.082 14.798 -10.800 +ATOM 1066 H2 HOH 341 3.656 14.668 -12.195 +ATOM 1067 O HOH 342 3.707 14.290 -8.215 +ATOM 1068 H1 HOH 342 3.229 14.107 -7.406 +ATOM 1069 H2 HOH 342 3.135 13.965 -8.910 +ATOM 1070 O HOH 343 3.707 14.290 -5.113 +ATOM 1071 H1 HOH 343 2.992 14.751 -5.551 +ATOM 1072 H2 HOH 343 3.576 14.475 -4.183 +ATOM 1073 O HOH 344 3.707 14.290 -2.011 +ATOM 1074 H1 HOH 344 3.114 13.660 -1.602 +ATOM 1075 H2 HOH 344 4.572 13.886 -1.943 +ATOM 1076 O HOH 345 3.707 14.290 1.091 +ATOM 1077 H1 HOH 345 3.911 13.360 1.184 +ATOM 1078 H2 HOH 345 3.606 14.605 1.989 +ATOM 1079 O HOH 346 3.707 14.290 4.193 +ATOM 1080 H1 HOH 346 3.982 13.475 4.611 +ATOM 1081 H2 HOH 346 2.935 14.564 4.688 +ATOM 1082 O HOH 347 3.707 14.290 7.295 +ATOM 1083 H1 HOH 347 4.384 13.929 7.867 +ATOM 1084 H2 HOH 347 2.883 14.007 7.690 +ATOM 1085 O HOH 348 3.707 14.290 10.397 +ATOM 1086 H1 HOH 348 3.069 14.056 9.723 +ATOM 1087 H2 HOH 348 4.498 13.807 10.158 +ATOM 1088 O HOH 349 3.707 14.290 13.499 +ATOM 1089 H1 HOH 349 3.910 13.633 12.834 +ATOM 1090 H2 HOH 349 3.037 14.842 13.095 +ATOM 1091 O HOH 350 3.707 17.392 -14.419 +ATOM 1092 H1 HOH 350 4.506 17.148 -14.885 +ATOM 1093 H2 HOH 350 3.009 17.279 -15.064 +ATOM 1094 O HOH 351 3.707 17.392 -11.317 +ATOM 1095 H1 HOH 351 4.347 17.679 -10.666 +ATOM 1096 H2 HOH 351 2.860 17.504 -10.886 +ATOM 1097 O HOH 352 3.707 17.392 -8.215 +ATOM 1098 H1 HOH 352 4.361 17.663 -7.571 +ATOM 1099 H2 HOH 352 3.078 16.873 -7.714 +ATOM 1100 O HOH 353 3.707 17.392 -5.113 +ATOM 1101 H1 HOH 353 3.128 17.400 -5.875 +ATOM 1102 H2 HOH 353 3.455 18.168 -4.613 +ATOM 1103 O HOH 354 3.707 17.392 -2.011 +ATOM 1104 H1 HOH 354 3.793 18.107 -2.641 +ATOM 1105 H2 HOH 354 3.137 17.743 -1.327 +ATOM 1106 O HOH 355 3.707 17.392 1.091 +ATOM 1107 H1 HOH 355 4.149 16.708 1.593 +ATOM 1108 H2 HOH 355 3.134 16.917 0.489 +ATOM 1109 O HOH 356 3.707 17.392 4.193 +ATOM 1110 H1 HOH 356 3.459 17.036 5.046 +ATOM 1111 H2 HOH 356 3.175 18.182 4.100 +ATOM 1112 O HOH 357 3.707 17.392 7.295 +ATOM 1113 H1 HOH 357 3.092 17.609 6.595 +ATOM 1114 H2 HOH 357 3.152 17.196 8.050 +ATOM 1115 O HOH 358 3.707 17.392 10.397 +ATOM 1116 H1 HOH 358 2.938 16.916 10.710 +ATOM 1117 H2 HOH 358 3.983 16.915 9.615 +ATOM 1118 O HOH 359 3.707 20.494 -11.317 +ATOM 1119 H1 HOH 359 4.645 20.659 -11.224 +ATOM 1120 H2 HOH 359 3.589 20.293 -12.245 +ATOM 1121 O HOH 360 3.707 20.494 -8.215 +ATOM 1122 H1 HOH 360 4.031 21.336 -8.536 +ATOM 1123 H2 HOH 360 4.412 20.161 -7.660 +ATOM 1124 O HOH 361 3.707 20.494 -5.113 +ATOM 1125 H1 HOH 361 4.213 20.716 -5.895 +ATOM 1126 H2 HOH 361 3.901 19.571 -4.955 +ATOM 1127 O HOH 362 3.707 20.494 -2.011 +ATOM 1128 H1 HOH 362 3.190 19.965 -2.618 +ATOM 1129 H2 HOH 362 4.241 19.860 -1.534 +ATOM 1130 O HOH 363 3.707 20.494 1.091 +ATOM 1131 H1 HOH 363 3.189 21.041 0.501 +ATOM 1132 H2 HOH 363 4.097 19.831 0.523 +ATOM 1133 O HOH 364 3.707 20.494 4.193 +ATOM 1134 H1 HOH 364 3.247 19.992 3.521 +ATOM 1135 H2 HOH 364 3.281 20.242 5.012 +ATOM 1136 O HOH 365 3.707 20.494 7.295 +ATOM 1137 H1 HOH 365 3.495 20.699 6.385 +ATOM 1138 H2 HOH 365 4.406 19.843 7.238 +ATOM 1139 O HOH 366 3.707 23.596 -5.113 +ATOM 1140 H1 HOH 366 3.028 23.699 -5.780 +ATOM 1141 H2 HOH 366 4.521 23.826 -5.562 +ATOM 1142 O HOH 367 3.707 23.596 -2.011 +ATOM 1143 H1 HOH 367 4.243 23.016 -2.551 +ATOM 1144 H2 HOH 367 3.491 24.329 -2.588 +ATOM 1145 O HOH 368 3.707 23.596 1.091 +ATOM 1146 H1 HOH 368 4.100 23.899 1.909 +ATOM 1147 H2 HOH 368 4.306 22.922 0.773 +ATOM 1148 O HOH 369 6.809 -13.628 -8.215 +ATOM 1149 H1 HOH 369 6.200 -13.201 -8.817 +ATOM 1150 H2 HOH 369 6.375 -13.583 -7.363 +ATOM 1151 O HOH 370 6.809 -13.628 -5.113 +ATOM 1152 H1 HOH 370 7.114 -14.301 -5.722 +ATOM 1153 H2 HOH 370 7.008 -12.801 -5.551 +ATOM 1154 O HOH 371 6.809 -13.628 -2.011 +ATOM 1155 H1 HOH 371 7.488 -12.998 -2.251 +ATOM 1156 H2 HOH 371 5.987 -13.187 -2.222 +ATOM 1157 O HOH 372 6.809 -13.628 1.091 +ATOM 1158 H1 HOH 372 6.130 -13.024 1.390 +ATOM 1159 H2 HOH 372 7.572 -13.073 0.934 +ATOM 1160 O HOH 373 6.809 -13.628 4.193 +ATOM 1161 H1 HOH 373 7.731 -13.882 4.156 +ATOM 1162 H2 HOH 373 6.718 -12.954 3.520 +ATOM 1163 O HOH 374 6.809 -10.526 -11.317 +ATOM 1164 H1 HOH 374 6.254 -9.931 -11.822 +ATOM 1165 H2 HOH 374 6.242 -11.272 -11.119 +ATOM 1166 O HOH 375 6.809 -10.526 -8.215 +ATOM 1167 H1 HOH 375 7.576 -9.966 -8.331 +ATOM 1168 H2 HOH 375 7.136 -11.414 -8.359 +ATOM 1169 O HOH 376 6.809 -10.526 -5.113 +ATOM 1170 H1 HOH 376 7.001 -10.950 -4.276 +ATOM 1171 H2 HOH 376 6.239 -9.792 -4.885 +ATOM 1172 O HOH 377 6.809 -10.526 -2.011 +ATOM 1173 H1 HOH 377 6.222 -9.771 -2.032 +ATOM 1174 H2 HOH 377 7.287 -10.436 -1.187 +ATOM 1175 O HOH 378 6.809 -10.526 1.091 +ATOM 1176 H1 HOH 378 6.270 -10.765 1.845 +ATOM 1177 H2 HOH 378 6.676 -11.239 0.466 +ATOM 1178 O HOH 379 6.809 -10.526 4.193 +ATOM 1179 H1 HOH 379 6.478 -11.227 3.632 +ATOM 1180 H2 HOH 379 6.102 -10.365 4.817 +ATOM 1181 O HOH 380 6.809 -10.526 7.295 +ATOM 1182 H1 HOH 380 6.869 -11.409 6.929 +ATOM 1183 H2 HOH 380 7.417 -10.007 6.770 +ATOM 1184 O HOH 381 6.809 -7.424 -14.419 +ATOM 1185 H1 HOH 381 7.521 -7.836 -14.908 +ATOM 1186 H2 HOH 381 6.020 -7.643 -14.914 +ATOM 1187 O HOH 382 6.809 -7.424 -11.317 +ATOM 1188 H1 HOH 382 6.199 -7.158 -10.630 +ATOM 1189 H2 HOH 382 7.180 -6.603 -11.640 +ATOM 1190 O HOH 383 6.809 -7.424 -8.215 +ATOM 1191 H1 HOH 383 7.090 -6.572 -8.547 +ATOM 1192 H2 HOH 383 6.818 -7.995 -8.983 +ATOM 1193 O HOH 384 6.809 -7.424 -5.113 +ATOM 1194 H1 HOH 384 6.773 -6.934 -4.292 +ATOM 1195 H2 HOH 384 7.293 -8.220 -4.895 +ATOM 1196 O HOH 385 6.809 -7.424 -2.011 +ATOM 1197 H1 HOH 385 7.148 -7.670 -1.150 +ATOM 1198 H2 HOH 385 5.949 -7.842 -2.059 +ATOM 1199 O HOH 386 6.809 -7.424 1.091 +ATOM 1200 H1 HOH 386 6.699 -6.480 1.203 +ATOM 1201 H2 HOH 386 7.472 -7.667 1.737 +ATOM 1202 O HOH 387 6.809 -7.424 4.193 +ATOM 1203 H1 HOH 387 6.455 -6.912 4.920 +ATOM 1204 H2 HOH 387 6.045 -7.646 3.662 +ATOM 1205 O HOH 388 6.809 -7.424 7.295 +ATOM 1206 H1 HOH 388 7.631 -6.989 7.070 +ATOM 1207 H2 HOH 388 6.475 -6.933 8.046 +ATOM 1208 O HOH 389 6.809 -7.424 10.397 +ATOM 1209 H1 HOH 389 6.790 -6.707 9.764 +ATOM 1210 H2 HOH 389 7.689 -7.391 10.771 +ATOM 1211 O HOH 390 6.809 -4.322 -17.521 +ATOM 1212 H1 HOH 390 7.599 -4.079 -18.004 +ATOM 1213 H2 HOH 390 6.093 -4.164 -18.137 +ATOM 1214 O HOH 391 6.809 -4.322 -14.419 +ATOM 1215 H1 HOH 391 6.580 -4.695 -13.568 +ATOM 1216 H2 HOH 391 6.102 -4.601 -15.001 +ATOM 1217 O HOH 392 6.809 -4.322 -11.317 +ATOM 1218 H1 HOH 392 6.213 -4.816 -10.754 +ATOM 1219 H2 HOH 392 7.614 -4.246 -10.806 +ATOM 1220 O HOH 393 6.809 -4.322 -8.215 +ATOM 1221 H1 HOH 393 6.397 -4.201 -9.070 +ATOM 1222 H2 HOH 393 6.773 -5.266 -8.063 +ATOM 1223 O HOH 394 6.809 -4.322 -5.113 +ATOM 1224 H1 HOH 394 7.604 -4.167 -5.623 +ATOM 1225 H2 HOH 394 6.212 -3.623 -5.380 +ATOM 1226 O HOH 395 6.809 -4.322 -2.011 +ATOM 1227 H1 HOH 395 6.553 -5.130 -2.456 +ATOM 1228 H2 HOH 395 6.948 -4.584 -1.101 +ATOM 1229 O HOH 396 6.809 -4.322 1.091 +ATOM 1230 H1 HOH 396 7.340 -4.599 0.345 +ATOM 1231 H2 HOH 396 7.142 -4.836 1.827 +ATOM 1232 O HOH 397 6.809 -4.322 4.193 +ATOM 1233 H1 HOH 397 7.371 -3.976 4.886 +ATOM 1234 H2 HOH 397 6.310 -3.565 3.888 +ATOM 1235 O HOH 398 6.809 -4.322 7.295 +ATOM 1236 H1 HOH 398 7.129 -5.129 6.891 +ATOM 1237 H2 HOH 398 6.750 -4.528 8.228 +ATOM 1238 O HOH 399 6.809 -4.322 10.397 +ATOM 1239 H1 HOH 399 7.693 -4.602 10.632 +ATOM 1240 H2 HOH 399 6.924 -3.806 9.599 +ATOM 1241 O HOH 400 6.809 -4.322 13.499 +ATOM 1242 H1 HOH 400 6.603 -3.416 13.728 +ATOM 1243 H2 HOH 400 5.973 -4.783 13.567 +ATOM 1244 O HOH 401 6.809 -1.220 -20.623 +ATOM 1245 H1 HOH 401 7.627 -0.908 -20.238 +ATOM 1246 H2 HOH 401 6.876 -0.988 -21.549 +ATOM 1247 O HOH 402 6.809 -1.220 -17.521 +ATOM 1248 H1 HOH 402 6.413 -1.518 -16.703 +ATOM 1249 H2 HOH 402 6.154 -0.639 -17.908 +ATOM 1250 O HOH 403 6.809 -1.220 -14.419 +ATOM 1251 H1 HOH 403 7.574 -0.850 -13.979 +ATOM 1252 H2 HOH 403 6.194 -0.490 -14.488 +ATOM 1253 O HOH 404 6.809 -1.220 -11.317 +ATOM 1254 H1 HOH 404 7.523 -0.734 -11.728 +ATOM 1255 H2 HOH 404 7.234 -1.980 -10.920 +ATOM 1256 O HOH 405 6.809 -1.220 -8.215 +ATOM 1257 H1 HOH 405 6.427 -1.860 -7.615 +ATOM 1258 H2 HOH 405 7.709 -1.519 -8.341 +ATOM 1259 O HOH 406 6.809 -1.220 -5.113 +ATOM 1260 H1 HOH 406 6.680 -1.467 -4.198 +ATOM 1261 H2 HOH 406 6.660 -2.029 -5.603 +ATOM 1262 O HOH 407 6.809 -1.220 -2.011 +ATOM 1263 H1 HOH 407 7.717 -1.347 -2.285 +ATOM 1264 H2 HOH 407 6.445 -0.619 -2.660 +ATOM 1265 O HOH 408 6.809 -1.220 1.091 +ATOM 1266 H1 HOH 408 6.310 -1.286 1.905 +ATOM 1267 H2 HOH 408 7.292 -0.398 1.171 +ATOM 1268 O HOH 409 6.809 -1.220 4.193 +ATOM 1269 H1 HOH 409 7.137 -1.714 3.442 +ATOM 1270 H2 HOH 409 6.372 -0.461 3.808 +ATOM 1271 O HOH 410 6.809 -1.220 7.295 +ATOM 1272 H1 HOH 410 6.114 -1.865 7.165 +ATOM 1273 H2 HOH 410 6.611 -0.822 8.143 +ATOM 1274 O HOH 411 6.809 -1.220 10.397 +ATOM 1275 H1 HOH 411 7.237 -1.779 9.749 +ATOM 1276 H2 HOH 411 6.656 -0.394 9.938 +ATOM 1277 O HOH 412 6.809 -1.220 13.499 +ATOM 1278 H1 HOH 412 7.246 -1.962 13.082 +ATOM 1279 H2 HOH 412 7.495 -0.797 14.015 +ATOM 1280 O HOH 413 6.809 -1.220 16.601 +ATOM 1281 H1 HOH 413 6.251 -1.626 15.938 +ATOM 1282 H2 HOH 413 7.543 -1.826 16.702 +ATOM 1283 O HOH 414 6.809 1.882 -20.623 +ATOM 1284 H1 HOH 414 5.931 2.193 -20.403 +ATOM 1285 H2 HOH 414 6.686 1.358 -21.415 +ATOM 1286 O HOH 415 6.809 1.882 -17.521 +ATOM 1287 H1 HOH 415 7.730 2.098 -17.377 +ATOM 1288 H2 HOH 415 6.502 1.562 -16.673 +ATOM 1289 O HOH 416 6.809 1.882 -14.419 +ATOM 1290 H1 HOH 416 7.495 2.376 -14.867 +ATOM 1291 H2 HOH 416 6.123 1.772 -15.078 +ATOM 1292 O HOH 417 6.809 1.882 -11.317 +ATOM 1293 H1 HOH 417 7.320 2.685 -11.412 +ATOM 1294 H2 HOH 417 7.463 1.193 -11.201 +ATOM 1295 O HOH 418 6.809 1.882 -5.113 +ATOM 1296 H1 HOH 418 6.998 0.962 -4.928 +ATOM 1297 H2 HOH 418 7.566 2.356 -4.770 +ATOM 1298 O HOH 419 6.809 1.882 -2.011 +ATOM 1299 H1 HOH 419 6.811 0.927 -2.068 +ATOM 1300 H2 HOH 419 7.266 2.171 -2.800 +ATOM 1301 O HOH 420 6.809 1.882 1.091 +ATOM 1302 H1 HOH 420 6.152 2.317 0.548 +ATOM 1303 H2 HOH 420 6.392 1.065 1.363 +ATOM 1304 O HOH 421 6.809 1.882 4.193 +ATOM 1305 H1 HOH 421 7.293 1.260 3.649 +ATOM 1306 H2 HOH 421 7.333 1.962 4.990 +ATOM 1307 O HOH 422 6.809 1.882 7.295 +ATOM 1308 H1 HOH 422 6.271 1.732 8.073 +ATOM 1309 H2 HOH 422 6.221 2.315 6.677 +ATOM 1310 O HOH 423 6.809 1.882 10.397 +ATOM 1311 H1 HOH 423 7.098 1.277 9.715 +ATOM 1312 H2 HOH 423 7.492 1.834 11.066 +ATOM 1313 O HOH 424 6.809 1.882 13.499 +ATOM 1314 H1 HOH 424 6.633 1.364 14.285 +ATOM 1315 H2 HOH 424 6.588 1.299 12.773 +ATOM 1316 O HOH 425 6.809 1.882 16.601 +ATOM 1317 H1 HOH 425 7.668 1.839 16.182 +ATOM 1318 H2 HOH 425 6.203 1.557 15.936 +ATOM 1319 O HOH 426 6.809 4.984 -20.623 +ATOM 1320 H1 HOH 426 6.605 5.873 -20.912 +ATOM 1321 H2 HOH 426 7.153 5.092 -19.737 +ATOM 1322 O HOH 427 6.809 4.984 -17.521 +ATOM 1323 H1 HOH 427 7.429 4.649 -16.875 +ATOM 1324 H2 HOH 427 5.968 4.606 -17.265 +ATOM 1325 O HOH 428 6.809 4.984 -14.419 +ATOM 1326 H1 HOH 428 7.127 5.826 -14.743 +ATOM 1327 H2 HOH 428 5.964 4.865 -14.852 +ATOM 1328 O HOH 429 6.809 4.984 -11.317 +ATOM 1329 H1 HOH 429 7.499 5.105 -10.665 +ATOM 1330 H2 HOH 429 6.118 4.514 -10.851 +ATOM 1331 O HOH 430 6.809 4.984 1.091 +ATOM 1332 H1 HOH 430 6.923 5.912 1.297 +ATOM 1333 H2 HOH 430 7.218 4.876 0.233 +ATOM 1334 O HOH 431 6.809 4.984 4.193 +ATOM 1335 H1 HOH 431 6.533 4.323 3.559 +ATOM 1336 H2 HOH 431 6.832 4.519 5.029 +ATOM 1337 O HOH 432 6.809 4.984 7.295 +ATOM 1338 H1 HOH 432 7.432 5.024 6.570 +ATOM 1339 H2 HOH 432 5.958 4.866 6.873 +ATOM 1340 O HOH 433 6.809 4.984 10.397 +ATOM 1341 H1 HOH 433 6.981 5.484 11.195 +ATOM 1342 H2 HOH 433 7.466 5.293 9.774 +ATOM 1343 O HOH 434 6.809 4.984 13.499 +ATOM 1344 H1 HOH 434 5.881 4.813 13.341 +ATOM 1345 H2 HOH 434 6.836 5.363 14.378 +ATOM 1346 O HOH 435 6.809 4.984 16.601 +ATOM 1347 H1 HOH 435 7.622 5.099 16.110 +ATOM 1348 H2 HOH 435 6.876 4.105 16.974 +ATOM 1349 O HOH 436 6.809 8.086 -20.623 +ATOM 1350 H1 HOH 436 6.378 8.661 -21.255 +ATOM 1351 H2 HOH 436 7.735 8.120 -20.862 +ATOM 1352 O HOH 437 6.809 8.086 -17.521 +ATOM 1353 H1 HOH 437 6.218 7.397 -17.823 +ATOM 1354 H2 HOH 437 6.246 8.691 -17.039 +ATOM 1355 O HOH 438 6.809 8.086 -14.419 +ATOM 1356 H1 HOH 438 6.284 7.800 -13.672 +ATOM 1357 H2 HOH 438 6.199 8.582 -14.965 +ATOM 1358 O HOH 439 6.809 8.086 -11.317 +ATOM 1359 H1 HOH 439 6.617 8.684 -12.040 +ATOM 1360 H2 HOH 439 6.387 8.485 -10.557 +ATOM 1361 O HOH 440 6.809 8.086 -8.215 +ATOM 1362 H1 HOH 440 7.263 8.914 -8.058 +ATOM 1363 H2 HOH 440 6.706 8.045 -9.166 +ATOM 1364 O HOH 441 6.809 8.086 -5.113 +ATOM 1365 H1 HOH 441 6.228 7.802 -4.407 +ATOM 1366 H2 HOH 441 7.331 8.788 -4.726 +ATOM 1367 O HOH 442 6.809 8.086 1.091 +ATOM 1368 H1 HOH 442 7.145 8.852 1.555 +ATOM 1369 H2 HOH 442 6.081 8.423 0.569 +ATOM 1370 O HOH 443 6.809 8.086 4.193 +ATOM 1371 H1 HOH 443 6.006 8.094 4.714 +ATOM 1372 H2 HOH 443 7.273 8.881 4.454 +ATOM 1373 O HOH 444 6.809 8.086 7.295 +ATOM 1374 H1 HOH 444 7.108 8.905 6.901 +ATOM 1375 H2 HOH 444 6.199 8.359 7.981 +ATOM 1376 O HOH 445 6.809 8.086 10.397 +ATOM 1377 H1 HOH 445 7.447 7.595 10.915 +ATOM 1378 H2 HOH 445 6.196 7.423 10.080 +ATOM 1379 O HOH 446 6.809 8.086 13.499 +ATOM 1380 H1 HOH 446 6.399 8.691 12.881 +ATOM 1381 H2 HOH 446 6.221 7.332 13.522 +ATOM 1382 O HOH 447 6.809 8.086 16.601 +ATOM 1383 H1 HOH 447 6.064 8.196 16.011 +ATOM 1384 H2 HOH 447 6.815 7.152 16.810 +ATOM 1385 O HOH 448 6.809 11.188 -20.623 +ATOM 1386 H1 HOH 448 6.940 11.939 -21.202 +ATOM 1387 H2 HOH 448 6.599 10.465 -21.214 +ATOM 1388 O HOH 449 6.809 11.188 -17.521 +ATOM 1389 H1 HOH 449 6.159 10.485 -17.509 +ATOM 1390 H2 HOH 449 7.314 11.062 -16.719 +ATOM 1391 O HOH 450 6.809 11.188 -14.419 +ATOM 1392 H1 HOH 450 6.342 11.879 -14.889 +ATOM 1393 H2 HOH 450 7.560 10.985 -14.976 +ATOM 1394 O HOH 451 6.809 11.188 -11.317 +ATOM 1395 H1 HOH 451 6.772 11.565 -10.438 +ATOM 1396 H2 HOH 451 7.352 11.798 -11.817 +ATOM 1397 O HOH 452 6.809 11.188 -8.215 +ATOM 1398 H1 HOH 452 6.928 10.762 -7.366 +ATOM 1399 H2 HOH 452 6.073 10.725 -8.615 +ATOM 1400 O HOH 453 6.809 11.188 -5.113 +ATOM 1401 H1 HOH 453 7.430 11.402 -4.417 +ATOM 1402 H2 HOH 453 5.971 11.526 -4.799 +ATOM 1403 O HOH 454 6.809 11.188 -2.011 +ATOM 1404 H1 HOH 454 7.364 11.937 -1.795 +ATOM 1405 H2 HOH 454 7.077 10.505 -1.396 +ATOM 1406 O HOH 455 6.809 11.188 1.091 +ATOM 1407 H1 HOH 455 7.356 10.694 0.481 +ATOM 1408 H2 HOH 455 6.648 12.021 0.648 +ATOM 1409 O HOH 456 6.809 11.188 4.193 +ATOM 1410 H1 HOH 456 6.447 11.133 3.309 +ATOM 1411 H2 HOH 456 7.601 10.652 4.162 +ATOM 1412 O HOH 457 6.809 11.188 7.295 +ATOM 1413 H1 HOH 457 7.121 10.531 6.673 +ATOM 1414 H2 HOH 457 6.023 10.800 7.680 +ATOM 1415 O HOH 458 6.809 11.188 10.397 +ATOM 1416 H1 HOH 458 6.196 10.466 10.533 +ATOM 1417 H2 HOH 458 7.128 11.400 11.274 +ATOM 1418 O HOH 459 6.809 11.188 13.499 +ATOM 1419 H1 HOH 459 7.474 11.868 13.606 +ATOM 1420 H2 HOH 459 7.053 10.738 12.691 +ATOM 1421 O HOH 460 6.809 11.188 16.601 +ATOM 1422 H1 HOH 460 6.685 10.247 16.724 +ATOM 1423 H2 HOH 460 6.266 11.405 15.844 +ATOM 1424 O HOH 461 6.809 14.290 -17.521 +ATOM 1425 H1 HOH 461 6.463 14.100 -18.393 +ATOM 1426 H2 HOH 461 7.432 13.584 -17.351 +ATOM 1427 O HOH 462 6.809 14.290 -14.419 +ATOM 1428 H1 HOH 462 6.144 14.741 -13.900 +ATOM 1429 H2 HOH 462 6.315 13.852 -15.112 +ATOM 1430 O HOH 463 6.809 14.290 -11.317 +ATOM 1431 H1 HOH 463 6.084 13.758 -11.645 +ATOM 1432 H2 HOH 463 6.471 14.686 -10.514 +ATOM 1433 O HOH 464 6.809 14.290 -8.215 +ATOM 1434 H1 HOH 464 6.250 13.745 -7.662 +ATOM 1435 H2 HOH 464 7.384 13.669 -8.662 +ATOM 1436 O HOH 465 6.809 14.290 -5.113 +ATOM 1437 H1 HOH 465 6.094 13.874 -4.633 +ATOM 1438 H2 HOH 465 6.482 14.370 -6.009 +ATOM 1439 O HOH 466 6.809 14.290 -2.011 +ATOM 1440 H1 HOH 466 7.558 14.469 -2.579 +ATOM 1441 H2 HOH 466 6.304 15.103 -2.018 +ATOM 1442 O HOH 467 6.809 14.290 1.091 +ATOM 1443 H1 HOH 467 7.485 13.993 0.483 +ATOM 1444 H2 HOH 467 6.970 13.790 1.891 +ATOM 1445 O HOH 468 6.809 14.290 4.193 +ATOM 1446 H1 HOH 468 6.009 14.337 3.670 +ATOM 1447 H2 HOH 468 7.208 13.455 3.949 +ATOM 1448 O HOH 469 6.809 14.290 7.295 +ATOM 1449 H1 HOH 469 7.322 13.540 6.996 +ATOM 1450 H2 HOH 469 6.247 13.937 7.984 +ATOM 1451 O HOH 470 6.809 14.290 10.397 +ATOM 1452 H1 HOH 470 6.417 14.519 11.240 +ATOM 1453 H2 HOH 470 7.267 15.085 10.123 +ATOM 1454 O HOH 471 6.809 14.290 13.499 +ATOM 1455 H1 HOH 471 7.541 14.734 13.927 +ATOM 1456 H2 HOH 471 7.221 13.638 12.933 +ATOM 1457 O HOH 472 6.809 17.392 -14.419 +ATOM 1458 H1 HOH 472 7.008 17.656 -15.317 +ATOM 1459 H2 HOH 472 6.126 18.000 -14.136 +ATOM 1460 O HOH 473 6.809 17.392 -11.317 +ATOM 1461 H1 HOH 473 7.427 18.021 -11.689 +ATOM 1462 H2 HOH 473 6.227 17.921 -10.772 +ATOM 1463 O HOH 474 6.809 17.392 -8.215 +ATOM 1464 H1 HOH 474 6.586 16.839 -7.467 +ATOM 1465 H2 HOH 474 6.296 17.034 -8.939 +ATOM 1466 O HOH 475 6.809 17.392 -5.113 +ATOM 1467 H1 HOH 475 7.402 17.182 -4.392 +ATOM 1468 H2 HOH 475 6.750 18.347 -5.105 +ATOM 1469 O HOH 476 6.809 17.392 -2.011 +ATOM 1470 H1 HOH 476 5.873 17.571 -2.095 +ATOM 1471 H2 HOH 476 7.099 17.959 -1.297 +ATOM 1472 O HOH 477 6.809 17.392 1.091 +ATOM 1473 H1 HOH 477 7.158 18.198 0.710 +ATOM 1474 H2 HOH 477 5.981 17.249 0.634 +ATOM 1475 O HOH 478 6.809 17.392 4.193 +ATOM 1476 H1 HOH 478 6.208 16.833 3.702 +ATOM 1477 H2 HOH 478 7.680 17.098 3.930 +ATOM 1478 O HOH 479 6.809 17.392 7.295 +ATOM 1479 H1 HOH 479 6.140 17.160 7.938 +ATOM 1480 H2 HOH 479 6.786 18.348 7.260 +ATOM 1481 O HOH 480 6.809 17.392 10.397 +ATOM 1482 H1 HOH 480 7.145 17.365 11.293 +ATOM 1483 H2 HOH 480 7.424 17.955 9.927 +ATOM 1484 O HOH 481 6.809 20.494 -11.317 +ATOM 1485 H1 HOH 481 7.383 20.233 -10.598 +ATOM 1486 H2 HOH 481 7.401 20.644 -12.054 +ATOM 1487 O HOH 482 6.809 20.494 -8.215 +ATOM 1488 H1 HOH 482 6.612 20.629 -7.288 +ATOM 1489 H2 HOH 482 7.513 21.115 -8.404 +ATOM 1490 O HOH 483 6.809 20.494 -5.113 +ATOM 1491 H1 HOH 483 6.807 19.579 -4.835 +ATOM 1492 H2 HOH 483 7.736 20.722 -5.180 +ATOM 1493 O HOH 484 6.809 20.494 -2.011 +ATOM 1494 H1 HOH 484 7.305 20.011 -1.351 +ATOM 1495 H2 HOH 484 7.323 20.402 -2.813 +ATOM 1496 O HOH 485 6.809 20.494 1.091 +ATOM 1497 H1 HOH 485 6.182 20.486 1.814 +ATOM 1498 H2 HOH 485 7.128 21.396 1.061 +ATOM 1499 O HOH 486 6.809 20.494 4.193 +ATOM 1500 H1 HOH 486 7.241 20.550 5.045 +ATOM 1501 H2 HOH 486 7.018 21.323 3.763 +ATOM 1502 O HOH 487 6.809 20.494 7.295 +ATOM 1503 H1 HOH 487 7.492 20.384 6.634 +ATOM 1504 H2 HOH 487 6.757 21.440 7.432 +ATOM 1505 O HOH 488 6.809 23.596 -8.215 +ATOM 1506 H1 HOH 488 6.202 22.955 -7.846 +ATOM 1507 H2 HOH 488 7.677 23.267 -7.985 +ATOM 1508 O HOH 489 6.809 23.596 -5.113 +ATOM 1509 H1 HOH 489 6.580 23.945 -4.252 +ATOM 1510 H2 HOH 489 7.765 23.635 -5.141 +ATOM 1511 O HOH 490 6.809 23.596 -2.011 +ATOM 1512 H1 HOH 490 6.352 24.326 -1.593 +ATOM 1513 H2 HOH 490 6.981 22.982 -1.298 +ATOM 1514 O HOH 491 6.809 23.596 1.091 +ATOM 1515 H1 HOH 491 6.734 24.427 1.560 +ATOM 1516 H2 HOH 491 6.030 23.104 1.350 +ATOM 1517 O HOH 492 6.809 23.596 4.193 +ATOM 1518 H1 HOH 492 6.955 23.345 3.281 +ATOM 1519 H2 HOH 492 6.093 24.231 4.156 +ATOM 1520 O HOH 493 9.911 -13.628 -8.215 +ATOM 1521 H1 HOH 493 9.124 -13.342 -8.679 +ATOM 1522 H2 HOH 493 10.196 -14.411 -8.687 +ATOM 1523 O HOH 494 9.911 -13.628 -5.113 +ATOM 1524 H1 HOH 494 9.527 -13.203 -5.879 +ATOM 1525 H2 HOH 494 9.343 -13.372 -4.387 +ATOM 1526 O HOH 495 9.911 -13.628 -2.011 +ATOM 1527 H1 HOH 495 9.912 -14.552 -1.760 +ATOM 1528 H2 HOH 495 9.021 -13.330 -1.823 +ATOM 1529 O HOH 496 9.911 -13.628 1.091 +ATOM 1530 H1 HOH 496 9.141 -13.474 0.544 +ATOM 1531 H2 HOH 496 9.798 -14.521 1.417 +ATOM 1532 O HOH 497 9.911 -13.628 4.193 +ATOM 1533 H1 HOH 497 9.780 -14.576 4.165 +ATOM 1534 H2 HOH 497 10.705 -13.481 3.680 +ATOM 1535 O HOH 498 9.911 -10.526 -14.419 +ATOM 1536 H1 HOH 498 10.566 -10.620 -13.727 +ATOM 1537 H2 HOH 498 9.115 -10.906 -14.049 +ATOM 1538 O HOH 499 9.911 -10.526 -11.317 +ATOM 1539 H1 HOH 499 10.459 -11.105 -10.787 +ATOM 1540 H2 HOH 499 9.027 -10.650 -10.972 +ATOM 1541 O HOH 500 9.911 -10.526 -8.215 +ATOM 1542 H1 HOH 500 9.872 -9.634 -8.559 +ATOM 1543 H2 HOH 500 10.262 -11.047 -8.937 +ATOM 1544 O HOH 501 9.911 -10.526 -5.113 +ATOM 1545 H1 HOH 501 9.702 -9.693 -4.691 +ATOM 1546 H2 HOH 501 10.336 -10.280 -5.934 +ATOM 1547 O HOH 502 9.911 -10.526 -2.011 +ATOM 1548 H1 HOH 502 10.676 -10.164 -1.565 +ATOM 1549 H2 HOH 502 10.264 -11.220 -2.568 +ATOM 1550 O HOH 503 9.911 -10.526 1.091 +ATOM 1551 H1 HOH 503 9.126 -10.902 1.489 +ATOM 1552 H2 HOH 503 10.121 -11.119 0.369 +ATOM 1553 O HOH 504 9.911 -10.526 4.193 +ATOM 1554 H1 HOH 504 9.280 -10.878 3.565 +ATOM 1555 H2 HOH 504 10.560 -10.075 3.654 +ATOM 1556 O HOH 505 9.911 -10.526 7.295 +ATOM 1557 H1 HOH 505 9.920 -11.440 7.581 +ATOM 1558 H2 HOH 505 9.036 -10.213 7.523 +ATOM 1559 O HOH 506 9.911 -10.526 10.397 +ATOM 1560 H1 HOH 506 9.158 -10.440 10.981 +ATOM 1561 H2 HOH 506 9.886 -9.738 9.855 +ATOM 1562 O HOH 507 9.911 -7.424 -17.521 +ATOM 1563 H1 HOH 507 10.681 -7.395 -18.089 +ATOM 1564 H2 HOH 507 10.006 -8.240 -17.030 +ATOM 1565 O HOH 508 9.911 -7.424 -14.419 +ATOM 1566 H1 HOH 508 9.068 -7.873 -14.471 +ATOM 1567 H2 HOH 508 10.264 -7.674 -13.566 +ATOM 1568 O HOH 509 9.911 -7.424 -11.317 +ATOM 1569 H1 HOH 509 9.670 -7.006 -12.144 +ATOM 1570 H2 HOH 509 10.491 -8.142 -11.571 +ATOM 1571 O HOH 510 9.911 -7.424 -8.215 +ATOM 1572 H1 HOH 510 10.204 -8.291 -7.935 +ATOM 1573 H2 HOH 510 9.484 -7.576 -9.058 +ATOM 1574 O HOH 511 9.911 -7.424 -5.113 +ATOM 1575 H1 HOH 511 10.706 -7.165 -4.647 +ATOM 1576 H2 HOH 511 10.141 -7.352 -6.039 +ATOM 1577 O HOH 512 9.911 -7.424 -2.011 +ATOM 1578 H1 HOH 512 10.494 -7.280 -2.756 +ATOM 1579 H2 HOH 512 10.289 -6.900 -1.305 +ATOM 1580 O HOH 513 9.911 -7.424 1.091 +ATOM 1581 H1 HOH 513 10.187 -8.315 0.874 +ATOM 1582 H2 HOH 513 10.039 -6.930 0.282 +ATOM 1583 O HOH 514 9.911 -7.424 4.193 +ATOM 1584 H1 HOH 514 9.205 -7.842 3.700 +ATOM 1585 H2 HOH 514 10.616 -8.071 4.195 +ATOM 1586 O HOH 515 9.911 -7.424 7.295 +ATOM 1587 H1 HOH 515 10.592 -7.411 7.967 +ATOM 1588 H2 HOH 515 10.146 -8.160 6.730 +ATOM 1589 O HOH 516 9.911 -7.424 10.397 +ATOM 1590 H1 HOH 516 9.719 -8.136 9.787 +ATOM 1591 H2 HOH 516 10.539 -6.872 9.932 +ATOM 1592 O HOH 517 9.911 -7.424 13.499 +ATOM 1593 H1 HOH 517 9.516 -6.935 12.778 +ATOM 1594 H2 HOH 517 10.164 -8.260 13.108 +ATOM 1595 O HOH 518 9.911 -4.322 -17.521 +ATOM 1596 H1 HOH 518 9.307 -4.926 -17.089 +ATOM 1597 H2 HOH 518 10.733 -4.809 -17.584 +ATOM 1598 O HOH 519 9.911 -4.322 -14.419 +ATOM 1599 H1 HOH 519 10.368 -3.702 -13.852 +ATOM 1600 H2 HOH 519 9.362 -3.774 -14.980 +ATOM 1601 O HOH 520 9.911 -4.322 -11.317 +ATOM 1602 H1 HOH 520 10.389 -5.043 -11.726 +ATOM 1603 H2 HOH 520 10.508 -3.987 -10.648 +ATOM 1604 O HOH 521 9.911 -4.322 -8.215 +ATOM 1605 H1 HOH 521 9.511 -3.850 -8.945 +ATOM 1606 H2 HOH 521 10.691 -3.812 -7.998 +ATOM 1607 O HOH 522 9.911 -4.322 -5.113 +ATOM 1608 H1 HOH 522 9.048 -4.692 -4.925 +ATOM 1609 H2 HOH 522 10.457 -4.602 -4.378 +ATOM 1610 O HOH 523 9.911 -4.322 -2.011 +ATOM 1611 H1 HOH 523 9.218 -4.681 -2.564 +ATOM 1612 H2 HOH 523 10.370 -3.700 -2.575 +ATOM 1613 O HOH 524 9.911 -4.322 1.091 +ATOM 1614 H1 HOH 524 8.956 -4.308 1.157 +ATOM 1615 H2 HOH 524 10.187 -4.965 1.744 +ATOM 1616 O HOH 525 9.911 -4.322 4.193 +ATOM 1617 H1 HOH 525 8.976 -4.146 4.301 +ATOM 1618 H2 HOH 525 10.040 -5.184 4.590 +ATOM 1619 O HOH 526 9.911 -4.322 7.295 +ATOM 1620 H1 HOH 526 9.340 -4.435 6.535 +ATOM 1621 H2 HOH 526 9.363 -4.557 8.044 +ATOM 1622 O HOH 527 9.911 -4.322 10.397 +ATOM 1623 H1 HOH 527 9.842 -3.379 10.543 +ATOM 1624 H2 HOH 527 9.116 -4.549 9.915 +ATOM 1625 O HOH 528 9.911 -4.322 13.499 +ATOM 1626 H1 HOH 528 10.692 -4.699 13.904 +ATOM 1627 H2 HOH 528 9.359 -4.064 14.237 +ATOM 1628 O HOH 529 9.911 -1.220 -20.623 +ATOM 1629 H1 HOH 529 10.440 -1.399 -21.400 +ATOM 1630 H2 HOH 529 9.677 -0.295 -20.700 +ATOM 1631 O HOH 530 9.911 -1.220 -17.521 +ATOM 1632 H1 HOH 530 10.564 -1.919 -17.544 +ATOM 1633 H2 HOH 530 9.951 -0.827 -18.393 +ATOM 1634 O HOH 531 9.911 -1.220 -14.419 +ATOM 1635 H1 HOH 531 10.803 -1.319 -14.086 +ATOM 1636 H2 HOH 531 9.382 -1.044 -13.641 +ATOM 1637 O HOH 532 9.911 -1.220 -11.317 +ATOM 1638 H1 HOH 532 10.524 -0.500 -11.171 +ATOM 1639 H2 HOH 532 10.453 -1.931 -11.657 +ATOM 1640 O HOH 533 9.911 -1.220 -8.215 +ATOM 1641 H1 HOH 533 9.679 -2.100 -7.918 +ATOM 1642 H2 HOH 533 10.175 -1.337 -9.128 +ATOM 1643 O HOH 534 9.911 -1.220 -5.113 +ATOM 1644 H1 HOH 534 9.234 -0.548 -5.031 +ATOM 1645 H2 HOH 534 9.451 -1.982 -5.464 +ATOM 1646 O HOH 535 9.911 -1.220 -2.011 +ATOM 1647 H1 HOH 535 9.374 -1.999 -2.157 +ATOM 1648 H2 HOH 535 10.682 -1.354 -2.561 +ATOM 1649 O HOH 536 9.911 -1.220 1.091 +ATOM 1650 H1 HOH 536 10.349 -1.915 1.582 +ATOM 1651 H2 HOH 536 10.295 -0.410 1.427 +ATOM 1652 O HOH 537 9.911 -1.220 4.193 +ATOM 1653 H1 HOH 537 10.686 -0.793 4.558 +ATOM 1654 H2 HOH 537 9.338 -0.498 3.937 +ATOM 1655 O HOH 538 9.911 -1.220 7.295 +ATOM 1656 H1 HOH 538 9.183 -0.871 6.781 +ATOM 1657 H2 HOH 538 10.130 -0.518 7.908 +ATOM 1658 O HOH 539 9.911 -1.220 10.397 +ATOM 1659 H1 HOH 539 10.100 -2.158 10.413 +ATOM 1660 H2 HOH 539 9.115 -1.127 10.920 +ATOM 1661 O HOH 540 9.911 -1.220 13.499 +ATOM 1662 H1 HOH 540 9.497 -1.173 14.361 +ATOM 1663 H2 HOH 540 9.370 -1.837 13.007 +ATOM 1664 O HOH 541 9.911 -1.220 16.601 +ATOM 1665 H1 HOH 541 9.204 -1.794 16.896 +ATOM 1666 H2 HOH 541 9.484 -0.379 16.437 +ATOM 1667 O HOH 542 9.911 1.882 -20.623 +ATOM 1668 H1 HOH 542 10.450 2.077 -19.857 +ATOM 1669 H2 HOH 542 10.461 1.317 -21.166 +ATOM 1670 O HOH 543 9.911 1.882 -17.521 +ATOM 1671 H1 HOH 543 9.288 2.321 -16.943 +ATOM 1672 H2 HOH 543 9.804 0.952 -17.324 +ATOM 1673 O HOH 544 9.911 1.882 -14.419 +ATOM 1674 H1 HOH 544 10.775 1.510 -14.594 +ATOM 1675 H2 HOH 544 10.060 2.513 -13.716 +ATOM 1676 O HOH 545 9.911 1.882 -11.317 +ATOM 1677 H1 HOH 545 10.382 1.218 -11.821 +ATOM 1678 H2 HOH 545 10.105 2.705 -11.764 +ATOM 1679 O HOH 546 9.911 1.882 -8.215 +ATOM 1680 H1 HOH 546 9.261 2.319 -7.666 +ATOM 1681 H2 HOH 546 10.748 2.254 -7.938 +ATOM 1682 O HOH 547 9.911 1.882 -5.113 +ATOM 1683 H1 HOH 547 9.377 1.317 -4.555 +ATOM 1684 H2 HOH 547 10.224 2.571 -4.527 +ATOM 1685 O HOH 548 9.911 1.882 -2.011 +ATOM 1686 H1 HOH 548 9.845 2.644 -2.586 +ATOM 1687 H2 HOH 548 10.061 1.146 -2.604 +ATOM 1688 O HOH 549 9.911 1.882 1.091 +ATOM 1689 H1 HOH 549 9.464 2.672 1.393 +ATOM 1690 H2 HOH 549 9.609 1.765 0.190 +ATOM 1691 O HOH 550 9.911 1.882 4.193 +ATOM 1692 H1 HOH 550 10.552 1.355 4.670 +ATOM 1693 H2 HOH 550 9.183 1.986 4.806 +ATOM 1694 O HOH 551 9.911 1.882 7.295 +ATOM 1695 H1 HOH 551 9.462 1.814 6.453 +ATOM 1696 H2 HOH 551 10.652 1.282 7.220 +ATOM 1697 O HOH 552 9.911 1.882 10.397 +ATOM 1698 H1 HOH 552 9.024 1.559 10.241 +ATOM 1699 H2 HOH 552 10.143 2.344 9.592 +ATOM 1700 O HOH 553 9.911 1.882 13.499 +ATOM 1701 H1 HOH 553 9.682 2.250 14.352 +ATOM 1702 H2 HOH 553 9.256 1.201 13.349 +ATOM 1703 O HOH 554 9.911 1.882 16.601 +ATOM 1704 H1 HOH 554 9.450 1.268 16.030 +ATOM 1705 H2 HOH 554 10.823 1.838 16.315 +ATOM 1706 O HOH 555 9.911 4.984 -20.623 +ATOM 1707 H1 HOH 555 9.270 4.850 -21.321 +ATOM 1708 H2 HOH 555 9.422 4.827 -19.816 +ATOM 1709 O HOH 556 9.911 4.984 -17.521 +ATOM 1710 H1 HOH 556 10.344 5.257 -16.713 +ATOM 1711 H2 HOH 556 9.206 4.405 -17.232 +ATOM 1712 O HOH 557 9.911 4.984 -14.419 +ATOM 1713 H1 HOH 557 9.233 5.603 -14.150 +ATOM 1714 H2 HOH 557 10.022 4.406 -13.665 +ATOM 1715 O HOH 558 9.911 4.984 -11.317 +ATOM 1716 H1 HOH 558 10.552 5.657 -11.090 +ATOM 1717 H2 HOH 558 10.097 4.263 -10.716 +ATOM 1718 O HOH 559 9.911 4.984 -8.215 +ATOM 1719 H1 HOH 559 9.189 5.110 -7.600 +ATOM 1720 H2 HOH 559 10.577 4.518 -7.710 +ATOM 1721 O HOH 560 9.911 4.984 -5.113 +ATOM 1722 H1 HOH 560 10.464 5.488 -4.516 +ATOM 1723 H2 HOH 560 10.515 4.653 -5.778 +ATOM 1724 O HOH 561 9.911 4.984 1.091 +ATOM 1725 H1 HOH 561 10.087 4.895 0.155 +ATOM 1726 H2 HOH 561 10.572 5.602 1.402 +ATOM 1727 O HOH 562 9.911 4.984 4.193 +ATOM 1728 H1 HOH 562 9.354 4.485 4.791 +ATOM 1729 H2 HOH 562 10.491 4.330 3.803 +ATOM 1730 O HOH 563 9.911 4.984 7.295 +ATOM 1731 H1 HOH 563 10.604 5.520 7.680 +ATOM 1732 H2 HOH 563 10.249 4.735 6.435 +ATOM 1733 O HOH 564 9.911 4.984 10.397 +ATOM 1734 H1 HOH 564 9.302 4.620 9.755 +ATOM 1735 H2 HOH 564 10.636 5.325 9.874 +ATOM 1736 O HOH 565 9.911 4.984 13.499 +ATOM 1737 H1 HOH 565 9.443 4.694 14.282 +ATOM 1738 H2 HOH 565 10.823 5.059 13.779 +ATOM 1739 O HOH 566 9.911 4.984 16.601 +ATOM 1740 H1 HOH 566 9.595 4.341 17.236 +ATOM 1741 H2 HOH 566 10.014 4.489 15.789 +ATOM 1742 O HOH 567 9.911 8.086 -20.623 +ATOM 1743 H1 HOH 567 9.340 8.753 -20.243 +ATOM 1744 H2 HOH 567 10.722 8.552 -20.826 +ATOM 1745 O HOH 568 9.911 8.086 -17.521 +ATOM 1746 H1 HOH 568 10.334 8.724 -18.096 +ATOM 1747 H2 HOH 568 8.976 8.275 -17.600 +ATOM 1748 O HOH 569 9.911 8.086 -14.419 +ATOM 1749 H1 HOH 569 10.554 7.910 -15.106 +ATOM 1750 H2 HOH 569 10.212 7.571 -13.671 +ATOM 1751 O HOH 570 9.911 8.086 -11.317 +ATOM 1752 H1 HOH 570 10.438 8.576 -11.948 +ATOM 1753 H2 HOH 570 10.550 7.600 -10.796 +ATOM 1754 O HOH 571 9.911 8.086 -8.215 +ATOM 1755 H1 HOH 571 10.505 7.592 -8.780 +ATOM 1756 H2 HOH 571 9.215 8.384 -8.801 +ATOM 1757 O HOH 572 9.911 8.086 -5.113 +ATOM 1758 H1 HOH 572 10.509 8.298 -5.829 +ATOM 1759 H2 HOH 572 9.187 8.704 -5.214 +ATOM 1760 O HOH 573 9.911 8.086 1.091 +ATOM 1761 H1 HOH 573 9.279 8.561 1.631 +ATOM 1762 H2 HOH 573 9.729 7.163 1.265 +ATOM 1763 O HOH 574 9.911 8.086 4.193 +ATOM 1764 H1 HOH 574 9.329 7.330 4.269 +ATOM 1765 H2 HOH 574 9.548 8.597 3.470 +ATOM 1766 O HOH 575 9.911 8.086 7.295 +ATOM 1767 H1 HOH 575 10.190 8.921 7.670 +ATOM 1768 H2 HOH 575 10.635 7.488 7.478 +ATOM 1769 O HOH 576 9.911 8.086 10.397 +ATOM 1770 H1 HOH 576 9.068 8.218 9.964 +ATOM 1771 H2 HOH 576 10.034 7.137 10.400 +ATOM 1772 O HOH 577 9.911 8.086 13.499 +ATOM 1773 H1 HOH 577 9.300 7.710 14.132 +ATOM 1774 H2 HOH 577 9.876 9.028 13.664 +ATOM 1775 O HOH 578 9.911 8.086 16.601 +ATOM 1776 H1 HOH 578 10.444 7.335 16.862 +ATOM 1777 H2 HOH 578 9.042 7.719 16.439 +ATOM 1778 O HOH 579 9.911 11.188 -20.623 +ATOM 1779 H1 HOH 579 10.733 11.650 -20.457 +ATOM 1780 H2 HOH 579 9.439 11.751 -21.237 +ATOM 1781 O HOH 580 9.911 11.188 -17.521 +ATOM 1782 H1 HOH 580 9.251 11.694 -17.996 +ATOM 1783 H2 HOH 580 9.455 10.869 -16.743 +ATOM 1784 O HOH 581 9.911 11.188 -14.419 +ATOM 1785 H1 HOH 581 10.634 11.223 -13.793 +ATOM 1786 H2 HOH 581 9.291 10.569 -14.035 +ATOM 1787 O HOH 582 9.911 11.188 -11.317 +ATOM 1788 H1 HOH 582 10.415 10.611 -10.744 +ATOM 1789 H2 HOH 582 10.409 11.209 -12.134 +ATOM 1790 O HOH 583 9.911 11.188 -8.215 +ATOM 1791 H1 HOH 583 9.421 11.164 -7.394 +ATOM 1792 H2 HOH 583 9.252 11.383 -8.882 +ATOM 1793 O HOH 584 9.911 11.188 -5.113 +ATOM 1794 H1 HOH 584 9.899 11.932 -5.715 +ATOM 1795 H2 HOH 584 10.668 11.348 -4.549 +ATOM 1796 O HOH 585 9.911 11.188 -2.011 +ATOM 1797 H1 HOH 585 9.686 11.798 -2.713 +ATOM 1798 H2 HOH 585 9.082 11.025 -1.561 +ATOM 1799 O HOH 586 9.911 11.188 1.091 +ATOM 1800 H1 HOH 586 9.948 10.836 1.980 +ATOM 1801 H2 HOH 586 9.196 11.824 1.114 +ATOM 1802 O HOH 587 9.911 11.188 4.193 +ATOM 1803 H1 HOH 587 10.160 12.076 4.450 +ATOM 1804 H2 HOH 587 10.725 10.790 3.887 +ATOM 1805 O HOH 588 9.911 11.188 7.295 +ATOM 1806 H1 HOH 588 10.545 10.815 6.683 +ATOM 1807 H2 HOH 588 9.114 11.298 6.777 +ATOM 1808 O HOH 589 9.911 11.188 10.397 +ATOM 1809 H1 HOH 589 10.322 11.723 11.077 +ATOM 1810 H2 HOH 589 9.073 10.923 10.775 +ATOM 1811 O HOH 590 9.911 11.188 13.499 +ATOM 1812 H1 HOH 590 9.252 11.856 13.313 +ATOM 1813 H2 HOH 590 9.668 10.844 14.359 +ATOM 1814 O HOH 591 9.911 11.188 16.601 +ATOM 1815 H1 HOH 591 9.489 10.330 16.565 +ATOM 1816 H2 HOH 591 10.775 11.015 16.975 +ATOM 1817 O HOH 592 9.911 14.290 -17.521 +ATOM 1818 H1 HOH 592 9.736 14.396 -16.586 +ATOM 1819 H2 HOH 592 10.830 14.028 -17.565 +ATOM 1820 O HOH 593 9.911 14.290 -14.419 +ATOM 1821 H1 HOH 593 9.957 13.525 -14.992 +ATOM 1822 H2 HOH 593 10.745 14.289 -13.950 +ATOM 1823 O HOH 594 9.911 14.290 -11.317 +ATOM 1824 H1 HOH 594 9.275 14.889 -11.708 +ATOM 1825 H2 HOH 594 9.441 13.460 -11.236 +ATOM 1826 O HOH 595 9.911 14.290 -8.215 +ATOM 1827 H1 HOH 595 10.073 14.991 -8.846 +ATOM 1828 H2 HOH 595 9.786 14.742 -7.381 +ATOM 1829 O HOH 596 9.911 14.290 -5.113 +ATOM 1830 H1 HOH 596 9.082 14.098 -5.550 +ATOM 1831 H2 HOH 596 9.938 15.245 -5.060 +ATOM 1832 O HOH 597 9.911 14.290 -2.011 +ATOM 1833 H1 HOH 597 10.824 14.502 -1.817 +ATOM 1834 H2 HOH 597 9.591 13.861 -1.218 +ATOM 1835 O HOH 598 9.911 14.290 1.091 +ATOM 1836 H1 HOH 598 9.782 14.164 0.151 +ATOM 1837 H2 HOH 598 10.303 13.471 1.392 +ATOM 1838 O HOH 599 9.911 14.290 4.193 +ATOM 1839 H1 HOH 599 10.113 14.992 4.812 +ATOM 1840 H2 HOH 599 9.415 13.653 4.707 +ATOM 1841 O HOH 600 9.911 14.290 7.295 +ATOM 1842 H1 HOH 600 10.494 14.748 7.901 +ATOM 1843 H2 HOH 600 9.662 13.491 7.760 +ATOM 1844 O HOH 601 9.911 14.290 10.397 +ATOM 1845 H1 HOH 601 9.533 13.698 9.747 +ATOM 1846 H2 HOH 601 10.796 13.955 10.541 +ATOM 1847 O HOH 602 9.911 14.290 13.499 +ATOM 1848 H1 HOH 602 9.642 14.103 12.600 +ATOM 1849 H2 HOH 602 10.400 13.514 13.770 +ATOM 1850 O HOH 603 9.911 17.392 -17.521 +ATOM 1851 H1 HOH 603 10.675 17.950 -17.377 +ATOM 1852 H2 HOH 603 9.173 17.908 -17.196 +ATOM 1853 O HOH 604 9.911 17.392 -14.419 +ATOM 1854 H1 HOH 604 10.083 16.624 -14.963 +ATOM 1855 H2 HOH 604 9.363 17.064 -13.706 +ATOM 1856 O HOH 605 9.911 17.392 -11.317 +ATOM 1857 H1 HOH 605 9.240 17.585 -11.972 +ATOM 1858 H2 HOH 605 10.639 17.029 -11.820 +ATOM 1859 O HOH 606 9.911 17.392 -8.215 +ATOM 1860 H1 HOH 606 9.177 17.714 -8.738 +ATOM 1861 H2 HOH 606 9.605 16.558 -7.860 +ATOM 1862 O HOH 607 9.911 17.392 -5.113 +ATOM 1863 H1 HOH 607 9.342 16.890 -4.530 +ATOM 1864 H2 HOH 607 9.521 17.285 -5.980 +ATOM 1865 O HOH 608 9.911 17.392 -2.011 +ATOM 1866 H1 HOH 608 10.320 16.816 -2.656 +ATOM 1867 H2 HOH 608 10.292 18.253 -2.182 +ATOM 1868 O HOH 609 9.911 17.392 1.091 +ATOM 1869 H1 HOH 609 9.144 17.352 0.520 +ATOM 1870 H2 HOH 609 9.586 17.780 1.903 +ATOM 1871 O HOH 610 9.911 17.392 4.193 +ATOM 1872 H1 HOH 610 10.304 16.899 4.913 +ATOM 1873 H2 HOH 610 10.333 17.046 3.407 +ATOM 1874 O HOH 611 9.911 17.392 7.295 +ATOM 1875 H1 HOH 611 9.266 16.829 7.722 +ATOM 1876 H2 HOH 611 9.783 17.238 6.360 +ATOM 1877 O HOH 612 9.911 17.392 10.397 +ATOM 1878 H1 HOH 612 9.671 16.685 10.995 +ATOM 1879 H2 HOH 612 9.125 17.539 9.872 +ATOM 1880 O HOH 613 9.911 17.392 13.499 +ATOM 1881 H1 HOH 613 10.531 17.493 12.778 +ATOM 1882 H2 HOH 613 9.051 17.393 13.079 +ATOM 1883 O HOH 614 9.911 20.494 -14.419 +ATOM 1884 H1 HOH 614 10.115 20.134 -15.282 +ATOM 1885 H2 HOH 614 9.115 20.037 -14.150 +ATOM 1886 O HOH 615 9.911 20.494 -11.317 +ATOM 1887 H1 HOH 615 10.029 21.403 -11.595 +ATOM 1888 H2 HOH 615 10.687 20.302 -10.791 +ATOM 1889 O HOH 616 9.911 20.494 -8.215 +ATOM 1890 H1 HOH 616 10.270 20.993 -7.481 +ATOM 1891 H2 HOH 616 10.675 20.092 -8.629 +ATOM 1892 O HOH 617 9.911 20.494 -5.113 +ATOM 1893 H1 HOH 617 10.471 20.733 -5.851 +ATOM 1894 H2 HOH 617 9.352 19.796 -5.452 +ATOM 1895 O HOH 618 9.911 20.494 -2.011 +ATOM 1896 H1 HOH 618 10.723 20.977 -2.167 +ATOM 1897 H2 HOH 618 9.690 20.685 -1.100 +ATOM 1898 O HOH 619 9.911 20.494 1.091 +ATOM 1899 H1 HOH 619 10.526 20.520 1.824 +ATOM 1900 H2 HOH 619 9.221 19.897 1.378 +ATOM 1901 O HOH 620 9.911 20.494 4.193 +ATOM 1902 H1 HOH 620 9.574 19.605 4.301 +ATOM 1903 H2 HOH 620 9.332 20.893 3.543 +ATOM 1904 O HOH 621 9.911 20.494 7.295 +ATOM 1905 H1 HOH 621 10.163 19.855 6.629 +ATOM 1906 H2 HOH 621 9.074 20.174 7.631 +ATOM 1907 O HOH 622 9.911 20.494 10.397 +ATOM 1908 H1 HOH 622 10.468 20.364 11.164 +ATOM 1909 H2 HOH 622 10.402 20.102 9.675 +ATOM 1910 O HOH 623 9.911 23.596 -8.215 +ATOM 1911 H1 HOH 623 9.313 23.137 -8.805 +ATOM 1912 H2 HOH 623 9.932 23.055 -7.426 +ATOM 1913 O HOH 624 9.911 23.596 -5.113 +ATOM 1914 H1 HOH 624 9.876 23.966 -4.231 +ATOM 1915 H2 HOH 624 8.994 23.519 -5.377 +ATOM 1916 O HOH 625 9.911 23.596 -2.011 +ATOM 1917 H1 HOH 625 10.078 24.074 -2.823 +ATOM 1918 H2 HOH 625 10.777 23.319 -1.714 +ATOM 1919 O HOH 626 9.911 23.596 1.091 +ATOM 1920 H1 HOH 626 9.410 24.134 0.478 +ATOM 1921 H2 HOH 626 10.480 24.217 1.546 +ATOM 1922 O HOH 627 9.911 23.596 4.193 +ATOM 1923 H1 HOH 627 9.290 23.058 4.683 +ATOM 1924 H2 HOH 627 9.538 24.477 4.219 +ATOM 1925 O HOH 628 13.013 -13.628 -8.215 +ATOM 1926 H1 HOH 628 13.667 -13.717 -8.908 +ATOM 1927 H2 HOH 628 12.452 -12.909 -8.505 +ATOM 1928 O HOH 629 13.013 -13.628 -5.113 +ATOM 1929 H1 HOH 629 13.507 -14.079 -5.798 +ATOM 1930 H2 HOH 629 13.683 -13.268 -4.533 +ATOM 1931 O HOH 630 13.013 -13.628 -2.011 +ATOM 1932 H1 HOH 630 12.956 -13.665 -2.966 +ATOM 1933 H2 HOH 630 13.952 -13.637 -1.826 +ATOM 1934 O HOH 631 13.013 -13.628 1.091 +ATOM 1935 H1 HOH 631 13.871 -13.337 0.782 +ATOM 1936 H2 HOH 631 12.482 -12.832 1.111 +ATOM 1937 O HOH 632 13.013 -13.628 4.193 +ATOM 1938 H1 HOH 632 13.475 -13.388 4.996 +ATOM 1939 H2 HOH 632 12.604 -12.815 3.899 +ATOM 1940 O HOH 633 13.013 -10.526 -11.317 +ATOM 1941 H1 HOH 633 12.071 -10.636 -11.189 +ATOM 1942 H2 HOH 633 13.383 -11.389 -11.131 +ATOM 1943 O HOH 634 13.013 -10.526 -8.215 +ATOM 1944 H1 HOH 634 12.652 -9.888 -7.601 +ATOM 1945 H2 HOH 634 13.847 -10.148 -8.492 +ATOM 1946 O HOH 635 13.013 -10.526 -5.113 +ATOM 1947 H1 HOH 635 12.335 -11.009 -4.641 +ATOM 1948 H2 HOH 635 12.784 -10.632 -6.036 +ATOM 1949 O HOH 636 13.013 -10.526 -2.011 +ATOM 1950 H1 HOH 636 13.702 -10.631 -2.667 +ATOM 1951 H2 HOH 636 13.030 -11.343 -1.512 +ATOM 1952 O HOH 637 13.013 -10.526 1.091 +ATOM 1953 H1 HOH 637 13.597 -11.056 0.548 +ATOM 1954 H2 HOH 637 13.552 -9.788 1.373 +ATOM 1955 O HOH 638 13.013 -10.526 4.193 +ATOM 1956 H1 HOH 638 12.756 -11.020 4.972 +ATOM 1957 H2 HOH 638 12.494 -10.907 3.485 +ATOM 1958 O HOH 639 13.013 -10.526 7.295 +ATOM 1959 H1 HOH 639 12.284 -10.945 6.839 +ATOM 1960 H2 HOH 639 13.771 -10.685 6.733 +ATOM 1961 O HOH 640 13.013 -7.424 -14.419 +ATOM 1962 H1 HOH 640 13.493 -7.227 -13.615 +ATOM 1963 H2 HOH 640 13.662 -7.326 -15.116 +ATOM 1964 O HOH 641 13.013 -7.424 -11.317 +ATOM 1965 H1 HOH 641 13.800 -7.519 -11.854 +ATOM 1966 H2 HOH 641 12.331 -7.881 -11.809 +ATOM 1967 O HOH 642 13.013 -7.424 -8.215 +ATOM 1968 H1 HOH 642 12.865 -8.142 -8.831 +ATOM 1969 H2 HOH 642 13.962 -7.299 -8.217 +ATOM 1970 O HOH 643 13.013 -7.424 -5.113 +ATOM 1971 H1 HOH 643 12.816 -7.570 -6.038 +ATOM 1972 H2 HOH 643 12.217 -7.689 -4.653 +ATOM 1973 O HOH 644 13.013 -7.424 -2.011 +ATOM 1974 H1 HOH 644 13.535 -7.286 -2.801 +ATOM 1975 H2 HOH 644 13.573 -7.120 -1.297 +ATOM 1976 O HOH 645 13.013 -7.424 1.091 +ATOM 1977 H1 HOH 645 13.557 -7.175 0.344 +ATOM 1978 H2 HOH 645 12.588 -6.610 1.360 +ATOM 1979 O HOH 646 13.013 -7.424 4.193 +ATOM 1980 H1 HOH 646 13.865 -7.591 4.596 +ATOM 1981 H2 HOH 646 12.534 -8.247 4.296 +ATOM 1982 O HOH 647 13.013 -7.424 7.295 +ATOM 1983 H1 HOH 647 13.772 -7.008 6.887 +ATOM 1984 H2 HOH 647 12.402 -7.571 6.573 +ATOM 1985 O HOH 648 13.013 -7.424 10.397 +ATOM 1986 H1 HOH 648 13.580 -6.799 10.848 +ATOM 1987 H2 HOH 648 12.197 -7.413 10.897 +ATOM 1988 O HOH 649 13.013 -4.322 -17.521 +ATOM 1989 H1 HOH 649 13.371 -5.060 -18.016 +ATOM 1990 H2 HOH 649 13.314 -3.547 -17.996 +ATOM 1991 O HOH 650 13.013 -4.322 -14.419 +ATOM 1992 H1 HOH 650 13.409 -4.484 -13.563 +ATOM 1993 H2 HOH 650 12.621 -3.452 -14.342 +ATOM 1994 O HOH 651 13.013 -4.322 -11.317 +ATOM 1995 H1 HOH 651 12.642 -5.128 -10.958 +ATOM 1996 H2 HOH 651 12.504 -3.621 -10.910 +ATOM 1997 O HOH 652 13.013 -4.322 -8.215 +ATOM 1998 H1 HOH 652 13.369 -3.524 -7.825 +ATOM 1999 H2 HOH 652 12.785 -4.874 -7.467 +ATOM 2000 O HOH 653 13.013 -4.322 -5.113 +ATOM 2001 H1 HOH 653 12.909 -4.050 -4.202 +ATOM 2002 H2 HOH 653 13.697 -3.749 -5.458 +ATOM 2003 O HOH 654 13.013 -4.322 -2.011 +ATOM 2004 H1 HOH 654 13.303 -5.232 -2.080 +ATOM 2005 H2 HOH 654 12.307 -4.344 -1.365 +ATOM 2006 O HOH 655 13.013 -4.322 1.091 +ATOM 2007 H1 HOH 655 13.618 -3.830 0.537 +ATOM 2008 H2 HOH 655 13.374 -5.208 1.112 +ATOM 2009 O HOH 656 13.013 -4.322 4.193 +ATOM 2010 H1 HOH 656 12.748 -3.891 5.005 +ATOM 2011 H2 HOH 656 12.995 -5.256 4.401 +ATOM 2012 O HOH 657 13.013 -4.322 7.295 +ATOM 2013 H1 HOH 657 12.259 -3.839 7.632 +ATOM 2014 H2 HOH 657 12.712 -5.229 7.242 +ATOM 2015 O HOH 658 13.013 -4.322 10.397 +ATOM 2016 H1 HOH 658 13.059 -3.624 11.050 +ATOM 2017 H2 HOH 658 13.914 -4.633 10.314 +ATOM 2018 O HOH 659 13.013 -4.322 13.499 +ATOM 2019 H1 HOH 659 13.578 -4.299 12.727 +ATOM 2020 H2 HOH 659 12.479 -3.531 13.430 +ATOM 2021 O HOH 660 13.013 -1.220 -20.623 +ATOM 2022 H1 HOH 660 13.085 -0.990 -19.697 +ATOM 2023 H2 HOH 660 12.271 -0.707 -20.941 +ATOM 2024 O HOH 661 13.013 -1.220 -17.521 +ATOM 2025 H1 HOH 661 12.299 -0.627 -17.287 +ATOM 2026 H2 HOH 661 12.860 -1.427 -18.443 +ATOM 2027 O HOH 662 13.013 -1.220 -14.419 +ATOM 2028 H1 HOH 662 13.888 -0.919 -14.174 +ATOM 2029 H2 HOH 662 12.442 -0.889 -13.726 +ATOM 2030 O HOH 663 13.013 -1.220 -11.317 +ATOM 2031 H1 HOH 663 13.740 -0.649 -11.564 +ATOM 2032 H2 HOH 663 12.600 -0.776 -10.577 +ATOM 2033 O HOH 664 13.013 -1.220 -8.215 +ATOM 2034 H1 HOH 664 12.324 -1.612 -7.679 +ATOM 2035 H2 HOH 664 12.821 -1.513 -9.106 +ATOM 2036 O HOH 665 13.013 -1.220 -5.113 +ATOM 2037 H1 HOH 665 12.857 -1.923 -4.483 +ATOM 2038 H2 HOH 665 12.451 -1.436 -5.857 +ATOM 2039 O HOH 666 13.013 -1.220 -2.011 +ATOM 2040 H1 HOH 666 12.798 -0.289 -1.953 +ATOM 2041 H2 HOH 666 13.698 -1.267 -2.678 +ATOM 2042 O HOH 667 13.013 -1.220 1.091 +ATOM 2043 H1 HOH 667 12.702 -2.042 0.711 +ATOM 2044 H2 HOH 667 12.260 -0.632 1.038 +ATOM 2045 O HOH 668 13.013 -1.220 4.193 +ATOM 2046 H1 HOH 668 13.532 -0.447 4.412 +ATOM 2047 H2 HOH 668 12.363 -0.903 3.567 +ATOM 2048 O HOH 669 13.013 -1.220 7.295 +ATOM 2049 H1 HOH 669 13.673 -1.780 6.887 +ATOM 2050 H2 HOH 669 13.456 -0.841 8.054 +ATOM 2051 O HOH 670 13.013 -1.220 10.397 +ATOM 2052 H1 HOH 670 12.504 -0.472 10.709 +ATOM 2053 H2 HOH 670 12.887 -1.892 11.067 +ATOM 2054 O HOH 671 13.013 -1.220 13.499 +ATOM 2055 H1 HOH 671 13.662 -1.863 13.786 +ATOM 2056 H2 HOH 671 12.588 -1.628 12.745 +ATOM 2057 O HOH 672 13.013 -1.220 16.601 +ATOM 2058 H1 HOH 672 13.659 -0.532 16.760 +ATOM 2059 H2 HOH 672 13.034 -1.756 17.394 +ATOM 2060 O HOH 673 13.013 1.882 -20.623 +ATOM 2061 H1 HOH 673 13.537 2.117 -21.389 +ATOM 2062 H2 HOH 673 13.412 1.075 -20.298 +ATOM 2063 O HOH 674 13.013 1.882 -17.521 +ATOM 2064 H1 HOH 674 12.461 1.842 -16.740 +ATOM 2065 H2 HOH 674 12.404 1.768 -18.251 +ATOM 2066 O HOH 675 13.013 1.882 -14.419 +ATOM 2067 H1 HOH 675 13.614 1.901 -15.164 +ATOM 2068 H2 HOH 675 13.130 1.012 -14.038 +ATOM 2069 O HOH 676 13.013 1.882 -11.317 +ATOM 2070 H1 HOH 676 12.178 1.477 -11.549 +ATOM 2071 H2 HOH 676 13.611 1.614 -12.015 +ATOM 2072 O HOH 677 13.013 1.882 -8.215 +ATOM 2073 H1 HOH 677 13.462 1.360 -7.550 +ATOM 2074 H2 HOH 677 13.663 2.528 -8.491 +ATOM 2075 O HOH 678 13.013 1.882 -5.113 +ATOM 2076 H1 HOH 678 12.395 2.050 -4.402 +ATOM 2077 H2 HOH 678 13.746 1.432 -4.693 +ATOM 2078 O HOH 679 13.013 1.882 4.193 +ATOM 2079 H1 HOH 679 13.700 1.432 3.702 +ATOM 2080 H2 HOH 679 13.412 2.710 4.459 +ATOM 2081 O HOH 680 13.013 1.882 7.295 +ATOM 2082 H1 HOH 680 13.765 1.387 6.970 +ATOM 2083 H2 HOH 680 13.174 1.972 8.234 +ATOM 2084 O HOH 681 13.013 1.882 10.397 +ATOM 2085 H1 HOH 681 12.692 2.462 9.707 +ATOM 2086 H2 HOH 681 12.546 2.164 11.184 +ATOM 2087 O HOH 682 13.013 1.882 13.499 +ATOM 2088 H1 HOH 682 12.866 1.203 14.158 +ATOM 2089 H2 HOH 682 13.580 2.519 13.933 +ATOM 2090 O HOH 683 13.013 1.882 16.601 +ATOM 2091 H1 HOH 683 13.530 2.679 16.486 +ATOM 2092 H2 HOH 683 12.781 1.879 17.530 +ATOM 2093 O HOH 684 13.013 4.984 -20.623 +ATOM 2094 H1 HOH 684 12.813 5.911 -20.497 +ATOM 2095 H2 HOH 684 13.697 4.975 -21.292 +ATOM 2096 O HOH 685 13.013 4.984 -17.521 +ATOM 2097 H1 HOH 685 12.175 5.191 -17.934 +ATOM 2098 H2 HOH 685 13.657 5.480 -18.026 +ATOM 2099 O HOH 686 13.013 4.984 -14.419 +ATOM 2100 H1 HOH 686 13.894 4.618 -14.343 +ATOM 2101 H2 HOH 686 13.086 5.642 -15.110 +ATOM 2102 O HOH 687 13.013 4.984 -11.317 +ATOM 2103 H1 HOH 687 13.575 4.567 -11.970 +ATOM 2104 H2 HOH 687 13.396 5.852 -11.190 +ATOM 2105 O HOH 688 13.013 4.984 -8.215 +ATOM 2106 H1 HOH 688 13.102 4.922 -7.264 +ATOM 2107 H2 HOH 688 12.115 5.286 -8.353 +ATOM 2108 O HOH 689 13.013 4.984 -5.113 +ATOM 2109 H1 HOH 689 13.728 5.530 -5.441 +ATOM 2110 H2 HOH 689 12.613 5.505 -4.417 +ATOM 2111 O HOH 690 13.013 4.984 4.193 +ATOM 2112 H1 HOH 690 13.743 4.427 3.923 +ATOM 2113 H2 HOH 690 12.940 4.843 5.137 +ATOM 2114 O HOH 691 13.013 4.984 7.295 +ATOM 2115 H1 HOH 691 13.564 4.952 6.514 +ATOM 2116 H2 HOH 691 13.538 5.457 7.940 +ATOM 2117 O HOH 692 13.013 4.984 10.397 +ATOM 2118 H1 HOH 692 13.586 5.312 11.091 +ATOM 2119 H2 HOH 692 13.554 4.359 9.915 +ATOM 2120 O HOH 693 13.013 4.984 13.499 +ATOM 2121 H1 HOH 693 13.691 4.310 13.459 +ATOM 2122 H2 HOH 693 13.377 5.720 13.007 +ATOM 2123 O HOH 694 13.013 4.984 16.601 +ATOM 2124 H1 HOH 694 12.306 4.431 16.269 +ATOM 2125 H2 HOH 694 13.255 4.588 17.439 +ATOM 2126 O HOH 695 13.013 8.086 -20.623 +ATOM 2127 H1 HOH 695 12.969 7.130 -20.633 +ATOM 2128 H2 HOH 695 13.551 8.309 -21.383 +ATOM 2129 O HOH 696 13.013 8.086 -17.521 +ATOM 2130 H1 HOH 696 12.726 8.982 -17.348 +ATOM 2131 H2 HOH 696 13.924 8.066 -17.229 +ATOM 2132 O HOH 697 13.013 8.086 -14.419 +ATOM 2133 H1 HOH 697 12.303 7.887 -15.029 +ATOM 2134 H2 HOH 697 13.143 9.031 -14.503 +ATOM 2135 O HOH 698 13.013 8.086 -11.317 +ATOM 2136 H1 HOH 698 12.999 7.461 -12.042 +ATOM 2137 H2 HOH 698 13.222 7.556 -10.548 +ATOM 2138 O HOH 699 13.013 8.086 -8.215 +ATOM 2139 H1 HOH 699 12.077 7.890 -8.189 +ATOM 2140 H2 HOH 699 13.065 8.954 -8.614 +ATOM 2141 O HOH 700 13.013 8.086 -5.113 +ATOM 2142 H1 HOH 700 12.102 7.918 -4.874 +ATOM 2143 H2 HOH 700 13.524 7.636 -4.441 +ATOM 2144 O HOH 701 13.013 8.086 1.091 +ATOM 2145 H1 HOH 701 12.711 7.411 1.698 +ATOM 2146 H2 HOH 701 13.176 7.618 0.272 +ATOM 2147 O HOH 702 13.013 8.086 4.193 +ATOM 2148 H1 HOH 702 13.735 8.267 3.592 +ATOM 2149 H2 HOH 702 12.229 8.132 3.646 +ATOM 2150 O HOH 703 13.013 8.086 7.295 +ATOM 2151 H1 HOH 703 12.549 7.307 6.990 +ATOM 2152 H2 HOH 703 13.347 7.844 8.159 +ATOM 2153 O HOH 704 13.013 8.086 10.397 +ATOM 2154 H1 HOH 704 12.411 8.499 9.778 +ATOM 2155 H2 HOH 704 12.707 7.182 10.463 +ATOM 2156 O HOH 705 13.013 8.086 13.499 +ATOM 2157 H1 HOH 705 13.680 7.450 13.240 +ATOM 2158 H2 HOH 705 13.101 8.798 12.866 +ATOM 2159 O HOH 706 13.013 8.086 16.601 +ATOM 2160 H1 HOH 706 12.920 8.610 15.806 +ATOM 2161 H2 HOH 706 12.519 8.568 17.265 +ATOM 2162 O HOH 707 13.013 11.188 -20.623 +ATOM 2163 H1 HOH 707 13.539 11.516 -21.352 +ATOM 2164 H2 HOH 707 13.355 10.310 -20.457 +ATOM 2165 O HOH 708 13.013 11.188 -17.521 +ATOM 2166 H1 HOH 708 12.619 10.537 -16.942 +ATOM 2167 H2 HOH 708 12.379 11.293 -18.230 +ATOM 2168 O HOH 709 13.013 11.188 -14.419 +ATOM 2169 H1 HOH 709 13.259 11.511 -13.552 +ATOM 2170 H2 HOH 709 12.146 11.561 -14.577 +ATOM 2171 O HOH 710 13.013 11.188 -11.317 +ATOM 2172 H1 HOH 710 12.610 11.710 -12.011 +ATOM 2173 H2 HOH 710 13.954 11.305 -11.445 +ATOM 2174 O HOH 711 13.013 11.188 -8.215 +ATOM 2175 H1 HOH 711 12.407 11.926 -8.155 +ATOM 2176 H2 HOH 711 13.632 11.326 -7.498 +ATOM 2177 O HOH 712 13.013 11.188 -5.113 +ATOM 2178 H1 HOH 712 12.462 10.767 -4.454 +ATOM 2179 H2 HOH 712 13.091 10.538 -5.811 +ATOM 2180 O HOH 713 13.013 11.188 -2.011 +ATOM 2181 H1 HOH 713 12.685 10.557 -1.371 +ATOM 2182 H2 HOH 713 13.852 11.478 -1.654 +ATOM 2183 O HOH 714 13.013 11.188 1.091 +ATOM 2184 H1 HOH 714 13.130 12.132 0.984 +ATOM 2185 H2 HOH 714 13.476 10.804 0.347 +ATOM 2186 O HOH 715 13.013 11.188 4.193 +ATOM 2187 H1 HOH 715 13.558 11.766 3.659 +ATOM 2188 H2 HOH 715 13.076 10.335 3.765 +ATOM 2189 O HOH 716 13.013 11.188 7.295 +ATOM 2190 H1 HOH 716 13.366 11.771 6.623 +ATOM 2191 H2 HOH 716 12.879 11.753 8.056 +ATOM 2192 O HOH 717 13.013 11.188 10.397 +ATOM 2193 H1 HOH 717 12.967 11.082 11.347 +ATOM 2194 H2 HOH 717 12.722 12.087 10.242 +ATOM 2195 O HOH 718 13.013 11.188 13.499 +ATOM 2196 H1 HOH 718 13.767 11.756 13.660 +ATOM 2197 H2 HOH 718 12.294 11.603 13.976 +ATOM 2198 O HOH 719 13.013 11.188 16.601 +ATOM 2199 H1 HOH 719 13.086 12.129 16.445 +ATOM 2200 H2 HOH 719 12.734 11.117 17.514 +ATOM 2201 O HOH 720 13.013 14.290 -17.521 +ATOM 2202 H1 HOH 720 13.484 15.020 -17.922 +ATOM 2203 H2 HOH 720 12.679 14.644 -16.697 +ATOM 2204 O HOH 721 13.013 14.290 -14.419 +ATOM 2205 H1 HOH 721 12.448 14.763 -13.809 +ATOM 2206 H2 HOH 721 13.624 13.812 -13.859 +ATOM 2207 O HOH 722 13.013 14.290 -11.317 +ATOM 2208 H1 HOH 722 12.280 14.904 -11.357 +ATOM 2209 H2 HOH 722 12.639 13.495 -10.938 +ATOM 2210 O HOH 723 13.013 14.290 -8.215 +ATOM 2211 H1 HOH 723 13.210 14.967 -7.568 +ATOM 2212 H2 HOH 723 12.205 13.885 -7.901 +ATOM 2213 O HOH 724 13.013 14.290 -5.113 +ATOM 2214 H1 HOH 724 13.540 14.723 -5.785 +ATOM 2215 H2 HOH 724 13.646 13.792 -4.596 +ATOM 2216 O HOH 725 13.013 14.290 -2.011 +ATOM 2217 H1 HOH 725 12.143 14.591 -1.748 +ATOM 2218 H2 HOH 725 13.580 15.051 -1.882 +ATOM 2219 O HOH 726 13.013 14.290 1.091 +ATOM 2220 H1 HOH 726 12.608 13.502 0.730 +ATOM 2221 H2 HOH 726 13.317 14.776 0.325 +ATOM 2222 O HOH 727 13.013 14.290 4.193 +ATOM 2223 H1 HOH 727 13.134 14.595 5.092 +ATOM 2224 H2 HOH 727 13.229 13.358 4.225 +ATOM 2225 O HOH 728 13.013 14.290 7.295 +ATOM 2226 H1 HOH 728 12.756 14.249 6.374 +ATOM 2227 H2 HOH 728 12.187 14.368 7.772 +ATOM 2228 O HOH 729 13.013 14.290 10.397 +ATOM 2229 H1 HOH 729 13.689 13.851 9.881 +ATOM 2230 H2 HOH 729 13.496 14.751 11.083 +ATOM 2231 O HOH 730 13.013 14.290 13.499 +ATOM 2232 H1 HOH 730 12.858 13.395 13.800 +ATOM 2233 H2 HOH 730 12.323 14.451 12.856 +ATOM 2234 O HOH 731 13.013 17.392 -14.419 +ATOM 2235 H1 HOH 731 13.860 17.790 -14.219 +ATOM 2236 H2 HOH 731 12.377 17.932 -13.951 +ATOM 2237 O HOH 732 13.013 17.392 -11.317 +ATOM 2238 H1 HOH 732 13.670 16.866 -11.773 +ATOM 2239 H2 HOH 732 12.537 16.765 -10.773 +ATOM 2240 O HOH 733 13.013 17.392 -8.215 +ATOM 2241 H1 HOH 733 12.979 18.327 -8.011 +ATOM 2242 H2 HOH 733 13.863 17.105 -7.882 +ATOM 2243 O HOH 734 13.013 17.392 -5.113 +ATOM 2244 H1 HOH 734 13.569 16.684 -5.438 +ATOM 2245 H2 HOH 734 12.187 17.283 -5.583 +ATOM 2246 O HOH 735 13.013 17.392 -2.011 +ATOM 2247 H1 HOH 735 13.387 17.870 -1.271 +ATOM 2248 H2 HOH 735 12.153 17.790 -2.142 +ATOM 2249 O HOH 736 13.013 17.392 1.091 +ATOM 2250 H1 HOH 736 13.034 16.685 0.446 +ATOM 2251 H2 HOH 736 13.876 17.367 1.504 +ATOM 2252 O HOH 737 13.013 17.392 4.193 +ATOM 2253 H1 HOH 737 12.616 16.552 4.423 +ATOM 2254 H2 HOH 737 12.286 17.919 3.862 +ATOM 2255 O HOH 738 13.013 17.392 7.295 +ATOM 2256 H1 HOH 738 12.992 16.702 7.958 +ATOM 2257 H2 HOH 738 12.610 18.148 7.723 +ATOM 2258 O HOH 739 13.013 17.392 10.397 +ATOM 2259 H1 HOH 739 12.409 18.109 10.203 +ATOM 2260 H2 HOH 739 13.649 17.414 9.682 +ATOM 2261 O HOH 740 13.013 20.494 -11.317 +ATOM 2262 H1 HOH 740 13.828 20.001 -11.406 +ATOM 2263 H2 HOH 740 12.940 20.670 -10.379 +ATOM 2264 O HOH 741 13.013 20.494 -8.215 +ATOM 2265 H1 HOH 741 12.601 19.741 -7.793 +ATOM 2266 H2 HOH 741 12.283 21.065 -8.454 +ATOM 2267 O HOH 742 13.013 20.494 -5.113 +ATOM 2268 H1 HOH 742 13.313 21.131 -4.465 +ATOM 2269 H2 HOH 742 12.188 20.162 -4.760 +ATOM 2270 O HOH 743 13.013 20.494 -2.011 +ATOM 2271 H1 HOH 743 12.129 20.841 -2.132 +ATOM 2272 H2 HOH 743 12.885 19.665 -1.550 +ATOM 2273 O HOH 744 13.013 20.494 1.091 +ATOM 2274 H1 HOH 744 12.646 20.581 0.211 +ATOM 2275 H2 HOH 744 12.572 21.173 1.602 +ATOM 2276 O HOH 745 13.013 20.494 4.193 +ATOM 2277 H1 HOH 745 13.391 21.368 4.094 +ATOM 2278 H2 HOH 745 12.317 20.606 4.841 +ATOM 2279 O HOH 746 13.013 20.494 7.295 +ATOM 2280 H1 HOH 746 12.451 21.067 6.773 +ATOM 2281 H2 HOH 746 12.484 20.271 8.061 +ATOM 2282 O HOH 747 13.013 23.596 -8.215 +ATOM 2283 H1 HOH 747 12.986 23.868 -9.132 +ATOM 2284 H2 HOH 747 12.094 23.523 -7.959 +ATOM 2285 O HOH 748 13.013 23.596 -5.113 +ATOM 2286 H1 HOH 748 13.112 23.246 -5.998 +ATOM 2287 H2 HOH 748 12.991 22.823 -4.550 +ATOM 2288 O HOH 749 13.013 23.596 -2.011 +ATOM 2289 H1 HOH 749 13.169 24.253 -2.690 +ATOM 2290 H2 HOH 749 12.161 23.829 -1.643 +ATOM 2291 O HOH 750 13.013 23.596 1.091 +ATOM 2292 H1 HOH 750 13.356 24.146 1.795 +ATOM 2293 H2 HOH 750 13.354 23.993 0.289 +ATOM 2294 O HOH 751 13.013 23.596 4.193 +ATOM 2295 H1 HOH 751 12.363 23.345 3.537 +ATOM 2296 H2 HOH 751 13.144 22.806 4.716 +ATOM 2297 O HOH 752 16.115 -13.628 -5.113 +ATOM 2298 H1 HOH 752 15.357 -13.065 -4.959 +ATOM 2299 H2 HOH 752 16.436 -13.369 -5.977 +ATOM 2300 O HOH 753 16.115 -13.628 -2.011 +ATOM 2301 H1 HOH 753 15.291 -14.088 -2.169 +ATOM 2302 H2 HOH 753 16.329 -13.826 -1.099 +ATOM 2303 O HOH 754 16.115 -13.628 1.091 +ATOM 2304 H1 HOH 754 15.371 -13.437 1.662 +ATOM 2305 H2 HOH 754 16.857 -13.195 1.512 +ATOM 2306 O HOH 755 16.115 -10.526 -11.317 +ATOM 2307 H1 HOH 755 16.914 -10.676 -10.811 +ATOM 2308 H2 HOH 755 15.572 -9.977 -10.752 +ATOM 2309 O HOH 756 16.115 -10.526 -8.215 +ATOM 2310 H1 HOH 756 15.809 -9.620 -8.217 +ATOM 2311 H2 HOH 756 15.499 -10.987 -7.646 +ATOM 2312 O HOH 757 16.115 -10.526 -5.113 +ATOM 2313 H1 HOH 757 15.225 -10.569 -4.765 +ATOM 2314 H2 HOH 757 16.570 -9.913 -4.535 +ATOM 2315 O HOH 758 16.115 -10.526 -2.011 +ATOM 2316 H1 HOH 758 16.755 -10.024 -2.515 +ATOM 2317 H2 HOH 758 16.642 -11.034 -1.393 +ATOM 2318 O HOH 759 16.115 -10.526 1.091 +ATOM 2319 H1 HOH 759 16.610 -9.725 1.261 +ATOM 2320 H2 HOH 759 16.663 -11.226 1.447 +ATOM 2321 O HOH 760 16.115 -10.526 4.193 +ATOM 2322 H1 HOH 760 16.664 -9.943 3.669 +ATOM 2323 H2 HOH 760 16.386 -11.407 3.934 +ATOM 2324 O HOH 761 16.115 -10.526 7.295 +ATOM 2325 H1 HOH 761 16.261 -11.409 7.636 +ATOM 2326 H2 HOH 761 15.774 -10.034 8.042 +ATOM 2327 O HOH 762 16.115 -7.424 -14.419 +ATOM 2328 H1 HOH 762 15.342 -6.894 -14.225 +ATOM 2329 H2 HOH 762 16.575 -7.493 -13.583 +ATOM 2330 O HOH 763 16.115 -7.424 -11.317 +ATOM 2331 H1 HOH 763 16.429 -6.525 -11.415 +ATOM 2332 H2 HOH 763 16.067 -7.560 -10.371 +ATOM 2333 O HOH 764 16.115 -7.424 -8.215 +ATOM 2334 H1 HOH 764 15.535 -7.230 -7.479 +ATOM 2335 H2 HOH 764 15.849 -6.810 -8.899 +ATOM 2336 O HOH 765 16.115 -7.424 -5.113 +ATOM 2337 H1 HOH 765 15.548 -7.489 -5.882 +ATOM 2338 H2 HOH 765 16.023 -8.270 -4.675 +ATOM 2339 O HOH 766 16.115 -7.424 -2.011 +ATOM 2340 H1 HOH 766 15.785 -8.002 -1.323 +ATOM 2341 H2 HOH 766 16.146 -6.559 -1.603 +ATOM 2342 O HOH 767 16.115 -7.424 1.091 +ATOM 2343 H1 HOH 767 15.237 -7.276 0.740 +ATOM 2344 H2 HOH 767 15.971 -7.668 2.005 +ATOM 2345 O HOH 768 16.115 -7.424 4.193 +ATOM 2346 H1 HOH 768 16.632 -8.230 4.194 +ATOM 2347 H2 HOH 768 16.160 -7.109 5.095 +ATOM 2348 O HOH 769 16.115 -7.424 7.295 +ATOM 2349 H1 HOH 769 15.698 -6.728 6.788 +ATOM 2350 H2 HOH 769 16.888 -7.664 6.784 +ATOM 2351 O HOH 770 16.115 -7.424 10.397 +ATOM 2352 H1 HOH 770 17.051 -7.524 10.568 +ATOM 2353 H2 HOH 770 15.891 -8.173 9.845 +ATOM 2354 O HOH 771 16.115 -4.322 -17.521 +ATOM 2355 H1 HOH 771 16.289 -3.672 -18.202 +ATOM 2356 H2 HOH 771 16.592 -5.101 -17.806 +ATOM 2357 O HOH 772 16.115 -4.322 -14.419 +ATOM 2358 H1 HOH 772 16.707 -5.074 -14.429 +ATOM 2359 H2 HOH 772 15.924 -4.156 -15.342 +ATOM 2360 O HOH 773 16.115 -4.322 -11.317 +ATOM 2361 H1 HOH 773 16.596 -5.004 -11.786 +ATOM 2362 H2 HOH 773 15.861 -3.697 -11.996 +ATOM 2363 O HOH 774 16.115 -4.322 -8.215 +ATOM 2364 H1 HOH 774 15.349 -4.273 -7.644 +ATOM 2365 H2 HOH 774 15.893 -3.767 -8.962 +ATOM 2366 O HOH 775 16.115 -4.322 -5.113 +ATOM 2367 H1 HOH 775 16.676 -3.575 -5.321 +ATOM 2368 H2 HOH 775 16.636 -4.853 -4.510 +ATOM 2369 O HOH 776 16.115 -4.322 -2.011 +ATOM 2370 H1 HOH 776 15.893 -3.495 -1.585 +ATOM 2371 H2 HOH 776 16.472 -4.066 -2.861 +ATOM 2372 O HOH 777 16.115 -4.322 1.091 +ATOM 2373 H1 HOH 777 15.543 -4.520 1.832 +ATOM 2374 H2 HOH 777 16.085 -5.109 0.548 +ATOM 2375 O HOH 778 16.115 -4.322 4.193 +ATOM 2376 H1 HOH 778 16.752 -4.878 3.745 +ATOM 2377 H2 HOH 778 15.322 -4.392 3.663 +ATOM 2378 O HOH 779 16.115 -4.322 7.295 +ATOM 2379 H1 HOH 779 16.693 -3.750 7.800 +ATOM 2380 H2 HOH 779 15.235 -4.103 7.600 +ATOM 2381 O HOH 780 16.115 -4.322 10.397 +ATOM 2382 H1 HOH 780 16.830 -3.849 9.972 +ATOM 2383 H2 HOH 780 15.539 -4.583 9.679 +ATOM 2384 O HOH 781 16.115 -4.322 13.499 +ATOM 2385 H1 HOH 781 15.635 -3.741 12.910 +ATOM 2386 H2 HOH 781 16.817 -4.685 12.959 +ATOM 2387 O HOH 782 16.115 -1.220 -17.521 +ATOM 2388 H1 HOH 782 15.641 -2.013 -17.770 +ATOM 2389 H2 HOH 782 15.882 -1.078 -16.604 +ATOM 2390 O HOH 783 16.115 -1.220 -14.419 +ATOM 2391 H1 HOH 783 15.562 -1.341 -15.191 +ATOM 2392 H2 HOH 783 16.785 -1.899 -14.495 +ATOM 2393 O HOH 784 16.115 -1.220 -11.317 +ATOM 2394 H1 HOH 784 16.301 -1.656 -12.149 +ATOM 2395 H2 HOH 784 16.071 -1.931 -10.679 +ATOM 2396 O HOH 785 16.115 -1.220 -8.215 +ATOM 2397 H1 HOH 785 15.342 -0.662 -8.296 +ATOM 2398 H2 HOH 785 16.109 -1.755 -9.008 +ATOM 2399 O HOH 786 16.115 -1.220 -5.113 +ATOM 2400 H1 HOH 786 16.786 -1.128 -4.437 +ATOM 2401 H2 HOH 786 16.480 -0.772 -5.876 +ATOM 2402 O HOH 787 16.115 -1.220 -2.011 +ATOM 2403 H1 HOH 787 16.295 -2.083 -1.637 +ATOM 2404 H2 HOH 787 16.632 -0.616 -1.479 +ATOM 2405 O HOH 788 16.115 -1.220 1.091 +ATOM 2406 H1 HOH 788 15.715 -0.617 0.465 +ATOM 2407 H2 HOH 788 15.412 -1.431 1.705 +ATOM 2408 O HOH 789 16.115 -1.220 4.193 +ATOM 2409 H1 HOH 789 16.816 -0.689 3.815 +ATOM 2410 H2 HOH 789 15.731 -0.664 4.871 +ATOM 2411 O HOH 790 16.115 -1.220 7.295 +ATOM 2412 H1 HOH 790 15.966 -2.141 7.081 +ATOM 2413 H2 HOH 790 15.326 -0.772 6.991 +ATOM 2414 O HOH 791 16.115 -1.220 10.397 +ATOM 2415 H1 HOH 791 15.306 -1.657 10.133 +ATOM 2416 H2 HOH 791 16.285 -0.586 9.701 +ATOM 2417 O HOH 792 16.115 -1.220 13.499 +ATOM 2418 H1 HOH 792 16.751 -0.607 13.130 +ATOM 2419 H2 HOH 792 15.682 -0.726 14.195 +ATOM 2420 O HOH 793 16.115 1.882 -20.623 +ATOM 2421 H1 HOH 793 16.695 1.721 -21.368 +ATOM 2422 H2 HOH 793 15.556 2.606 -20.906 +ATOM 2423 O HOH 794 16.115 1.882 -17.521 +ATOM 2424 H1 HOH 794 16.331 1.937 -16.591 +ATOM 2425 H2 HOH 794 16.855 2.296 -17.964 +ATOM 2426 O HOH 795 16.115 1.882 -14.419 +ATOM 2427 H1 HOH 795 15.855 1.375 -15.188 +ATOM 2428 H2 HOH 795 17.065 1.966 -14.497 +ATOM 2429 O HOH 796 16.115 1.882 -11.317 +ATOM 2430 H1 HOH 796 16.050 2.644 -10.742 +ATOM 2431 H2 HOH 796 16.159 2.249 -12.200 +ATOM 2432 O HOH 797 16.115 1.882 -8.215 +ATOM 2433 H1 HOH 797 15.377 1.724 -8.803 +ATOM 2434 H2 HOH 797 15.769 2.477 -7.551 +ATOM 2435 O HOH 798 16.115 1.882 -5.113 +ATOM 2436 H1 HOH 798 16.982 1.781 -4.719 +ATOM 2437 H2 HOH 798 15.895 2.803 -4.976 +ATOM 2438 O HOH 799 16.115 1.882 7.295 +ATOM 2439 H1 HOH 799 16.414 2.517 7.946 +ATOM 2440 H2 HOH 799 15.672 1.205 7.806 +ATOM 2441 O HOH 800 16.115 1.882 10.397 +ATOM 2442 H1 HOH 800 16.017 1.186 9.748 +ATOM 2443 H2 HOH 800 17.015 2.188 10.287 +ATOM 2444 O HOH 801 16.115 1.882 13.499 +ATOM 2445 H1 HOH 801 16.251 2.779 13.802 +ATOM 2446 H2 HOH 801 16.416 1.336 14.225 +ATOM 2447 O HOH 802 16.115 1.882 16.601 +ATOM 2448 H1 HOH 802 16.011 1.338 17.382 +ATOM 2449 H2 HOH 802 15.398 2.513 16.652 +ATOM 2450 O HOH 803 16.115 4.984 -20.623 +ATOM 2451 H1 HOH 803 15.752 4.623 -21.432 +ATOM 2452 H2 HOH 803 15.549 4.641 -19.932 +ATOM 2453 O HOH 804 16.115 4.984 -17.521 +ATOM 2454 H1 HOH 804 16.282 5.428 -16.690 +ATOM 2455 H2 HOH 804 16.957 4.597 -17.760 +ATOM 2456 O HOH 805 16.115 4.984 -14.419 +ATOM 2457 H1 HOH 805 15.302 5.465 -14.568 +ATOM 2458 H2 HOH 805 16.692 5.615 -13.990 +ATOM 2459 O HOH 806 16.115 4.984 -11.317 +ATOM 2460 H1 HOH 806 15.531 5.674 -11.632 +ATOM 2461 H2 HOH 806 16.778 4.900 -12.002 +ATOM 2462 O HOH 807 16.115 4.984 -8.215 +ATOM 2463 H1 HOH 807 15.407 5.093 -7.581 +ATOM 2464 H2 HOH 807 16.496 5.858 -8.302 +ATOM 2465 O HOH 808 16.115 4.984 -5.113 +ATOM 2466 H1 HOH 808 16.333 4.174 -4.652 +ATOM 2467 H2 HOH 808 16.538 5.672 -4.601 +ATOM 2468 O HOH 809 16.115 4.984 7.295 +ATOM 2469 H1 HOH 809 15.491 4.290 7.083 +ATOM 2470 H2 HOH 809 16.752 4.960 6.581 +ATOM 2471 O HOH 810 16.115 4.984 10.397 +ATOM 2472 H1 HOH 810 15.657 5.599 9.825 +ATOM 2473 H2 HOH 810 15.640 4.160 10.294 +ATOM 2474 O HOH 811 16.115 4.984 13.499 +ATOM 2475 H1 HOH 811 16.352 5.645 14.149 +ATOM 2476 H2 HOH 811 16.926 4.819 13.018 +ATOM 2477 O HOH 812 16.115 4.984 16.601 +ATOM 2478 H1 HOH 812 15.989 4.648 17.488 +ATOM 2479 H2 HOH 812 16.372 5.897 16.726 +ATOM 2480 O HOH 813 16.115 8.086 -20.623 +ATOM 2481 H1 HOH 813 16.440 8.728 -21.255 +ATOM 2482 H2 HOH 813 16.886 7.570 -20.387 +ATOM 2483 O HOH 814 16.115 8.086 -17.521 +ATOM 2484 H1 HOH 814 15.489 7.574 -18.033 +ATOM 2485 H2 HOH 814 16.336 8.828 -18.085 +ATOM 2486 O HOH 815 16.115 8.086 -14.419 +ATOM 2487 H1 HOH 815 15.448 8.200 -13.743 +ATOM 2488 H2 HOH 815 15.628 7.804 -15.193 +ATOM 2489 O HOH 816 16.115 8.086 -11.317 +ATOM 2490 H1 HOH 816 15.831 7.195 -11.114 +ATOM 2491 H2 HOH 816 16.841 7.972 -11.931 +ATOM 2492 O HOH 817 16.115 8.086 -8.215 +ATOM 2493 H1 HOH 817 16.959 7.969 -8.651 +ATOM 2494 H2 HOH 817 16.158 8.965 -7.840 +ATOM 2495 O HOH 818 16.115 8.086 -5.113 +ATOM 2496 H1 HOH 818 15.363 7.807 -5.635 +ATOM 2497 H2 HOH 818 15.735 8.388 -4.288 +ATOM 2498 O HOH 819 16.115 8.086 -2.011 +ATOM 2499 H1 HOH 819 16.889 8.640 -1.910 +ATOM 2500 H2 HOH 819 16.192 7.436 -1.313 +ATOM 2501 O HOH 820 16.115 8.086 1.091 +ATOM 2502 H1 HOH 820 15.191 8.061 0.844 +ATOM 2503 H2 HOH 820 16.258 7.270 1.570 +ATOM 2504 O HOH 821 16.115 8.086 4.193 +ATOM 2505 H1 HOH 821 15.906 7.726 5.055 +ATOM 2506 H2 HOH 821 16.744 7.469 3.821 +ATOM 2507 O HOH 822 16.115 8.086 7.295 +ATOM 2508 H1 HOH 822 15.470 7.647 7.849 +ATOM 2509 H2 HOH 822 16.550 7.376 6.824 +ATOM 2510 O HOH 823 16.115 8.086 10.397 +ATOM 2511 H1 HOH 823 16.001 7.347 9.800 +ATOM 2512 H2 HOH 823 15.225 8.337 10.642 +ATOM 2513 O HOH 824 16.115 8.086 13.499 +ATOM 2514 H1 HOH 824 15.505 8.438 14.147 +ATOM 2515 H2 HOH 824 16.289 7.192 13.794 +ATOM 2516 O HOH 825 16.115 8.086 16.601 +ATOM 2517 H1 HOH 825 17.051 8.276 16.665 +ATOM 2518 H2 HOH 825 15.916 8.173 15.669 +ATOM 2519 O HOH 826 16.115 11.188 -17.521 +ATOM 2520 H1 HOH 826 16.161 10.334 -17.091 +ATOM 2521 H2 HOH 826 16.832 11.177 -18.155 +ATOM 2522 O HOH 827 16.115 11.188 -14.419 +ATOM 2523 H1 HOH 827 15.188 11.420 -14.361 +ATOM 2524 H2 HOH 827 16.563 12.023 -14.556 +ATOM 2525 O HOH 828 16.115 11.188 -11.317 +ATOM 2526 H1 HOH 828 16.920 10.674 -11.371 +ATOM 2527 H2 HOH 828 16.413 12.085 -11.163 +ATOM 2528 O HOH 829 16.115 11.188 -8.215 +ATOM 2529 H1 HOH 829 16.919 11.700 -8.305 +ATOM 2530 H2 HOH 829 15.840 11.329 -7.309 +ATOM 2531 O HOH 830 16.115 11.188 -5.113 +ATOM 2532 H1 HOH 830 16.421 11.544 -4.279 +ATOM 2533 H2 HOH 830 15.242 11.563 -5.228 +ATOM 2534 O HOH 831 16.115 11.188 -2.011 +ATOM 2535 H1 HOH 831 16.055 11.910 -2.637 +ATOM 2536 H2 HOH 831 16.597 10.505 -2.477 +ATOM 2537 O HOH 832 16.115 11.188 1.091 +ATOM 2538 H1 HOH 832 15.757 10.508 0.521 +ATOM 2539 H2 HOH 832 15.954 10.867 1.978 +ATOM 2540 O HOH 833 16.115 11.188 4.193 +ATOM 2541 H1 HOH 833 16.858 11.069 4.784 +ATOM 2542 H2 HOH 833 15.567 11.842 4.627 +ATOM 2543 O HOH 834 16.115 11.188 7.295 +ATOM 2544 H1 HOH 834 16.472 11.350 8.168 +ATOM 2545 H2 HOH 834 15.210 11.494 7.346 +ATOM 2546 O HOH 835 16.115 11.188 10.397 +ATOM 2547 H1 HOH 835 16.390 11.195 9.481 +ATOM 2548 H2 HOH 835 16.486 11.990 10.765 +ATOM 2549 O HOH 836 16.115 11.188 13.499 +ATOM 2550 H1 HOH 836 16.574 11.948 13.857 +ATOM 2551 H2 HOH 836 16.807 10.650 13.115 +ATOM 2552 O HOH 837 16.115 14.290 -17.521 +ATOM 2553 H1 HOH 837 15.643 13.993 -18.299 +ATOM 2554 H2 HOH 837 16.881 13.719 -17.473 +ATOM 2555 O HOH 838 16.115 14.290 -14.419 +ATOM 2556 H1 HOH 838 16.441 13.641 -15.043 +ATOM 2557 H2 HOH 838 15.621 13.780 -13.777 +ATOM 2558 O HOH 839 16.115 14.290 -11.317 +ATOM 2559 H1 HOH 839 16.622 14.773 -10.665 +ATOM 2560 H2 HOH 839 15.736 14.968 -11.876 +ATOM 2561 O HOH 840 16.115 14.290 -8.215 +ATOM 2562 H1 HOH 840 16.513 14.260 -9.085 +ATOM 2563 H2 HOH 840 16.790 14.674 -7.656 +ATOM 2564 O HOH 841 16.115 14.290 -5.113 +ATOM 2565 H1 HOH 841 16.078 13.714 -5.877 +ATOM 2566 H2 HOH 841 15.622 13.825 -4.437 +ATOM 2567 O HOH 842 16.115 14.290 -2.011 +ATOM 2568 H1 HOH 842 16.242 14.648 -1.133 +ATOM 2569 H2 HOH 842 16.786 14.717 -2.543 +ATOM 2570 O HOH 843 16.115 14.290 1.091 +ATOM 2571 H1 HOH 843 16.651 14.055 0.334 +ATOM 2572 H2 HOH 843 15.330 13.749 1.007 +ATOM 2573 O HOH 844 16.115 14.290 4.193 +ATOM 2574 H1 HOH 844 16.375 13.780 4.960 +ATOM 2575 H2 HOH 844 15.664 15.053 4.554 +ATOM 2576 O HOH 845 16.115 14.290 7.295 +ATOM 2577 H1 HOH 845 16.081 15.034 6.694 +ATOM 2578 H2 HOH 845 15.848 14.652 8.140 +ATOM 2579 O HOH 846 16.115 14.290 10.397 +ATOM 2580 H1 HOH 846 16.737 14.347 9.672 +ATOM 2581 H2 HOH 846 16.344 15.024 10.968 +ATOM 2582 O HOH 847 16.115 14.290 13.499 +ATOM 2583 H1 HOH 847 16.883 14.804 13.248 +ATOM 2584 H2 HOH 847 15.406 14.638 12.959 +ATOM 2585 O HOH 848 16.115 17.392 -14.419 +ATOM 2586 H1 HOH 848 16.586 17.373 -15.252 +ATOM 2587 H2 HOH 848 15.836 16.487 -14.281 +ATOM 2588 O HOH 849 16.115 17.392 -11.317 +ATOM 2589 H1 HOH 849 16.376 17.014 -12.157 +ATOM 2590 H2 HOH 849 16.890 17.867 -11.017 +ATOM 2591 O HOH 850 16.115 17.392 -8.215 +ATOM 2592 H1 HOH 850 16.242 17.919 -9.004 +ATOM 2593 H2 HOH 850 16.850 17.627 -7.649 +ATOM 2594 O HOH 851 16.115 17.392 -5.113 +ATOM 2595 H1 HOH 851 16.873 17.937 -5.324 +ATOM 2596 H2 HOH 851 15.986 17.514 -4.173 +ATOM 2597 O HOH 852 16.115 17.392 -2.011 +ATOM 2598 H1 HOH 852 16.453 16.709 -2.590 +ATOM 2599 H2 HOH 852 15.407 16.968 -1.526 +ATOM 2600 O HOH 853 16.115 17.392 1.091 +ATOM 2601 H1 HOH 853 16.172 18.100 0.449 +ATOM 2602 H2 HOH 853 15.621 16.704 0.647 +ATOM 2603 O HOH 854 16.115 17.392 4.193 +ATOM 2604 H1 HOH 854 16.304 16.662 3.604 +ATOM 2605 H2 HOH 854 15.164 17.377 4.296 +ATOM 2606 O HOH 855 16.115 17.392 7.295 +ATOM 2607 H1 HOH 855 15.676 16.681 6.829 +ATOM 2608 H2 HOH 855 15.977 18.162 6.744 +ATOM 2609 O HOH 856 16.115 17.392 10.397 +ATOM 2610 H1 HOH 856 16.576 18.230 10.362 +ATOM 2611 H2 HOH 856 15.949 17.249 11.329 +ATOM 2612 O HOH 857 16.115 20.494 -11.317 +ATOM 2613 H1 HOH 857 15.429 21.158 -11.249 +ATOM 2614 H2 HOH 857 16.813 20.810 -10.743 +ATOM 2615 O HOH 858 16.115 20.494 -8.215 +ATOM 2616 H1 HOH 858 15.568 21.271 -8.103 +ATOM 2617 H2 HOH 858 16.839 20.789 -8.767 +ATOM 2618 O HOH 859 16.115 20.494 -5.113 +ATOM 2619 H1 HOH 859 16.782 20.232 -5.747 +ATOM 2620 H2 HOH 859 15.778 19.669 -4.765 +ATOM 2621 O HOH 860 16.115 20.494 -2.011 +ATOM 2622 H1 HOH 860 16.846 20.351 -2.612 +ATOM 2623 H2 HOH 860 15.513 21.059 -2.495 +ATOM 2624 O HOH 861 16.115 20.494 1.091 +ATOM 2625 H1 HOH 861 15.653 21.201 0.640 +ATOM 2626 H2 HOH 861 16.838 20.268 0.506 +ATOM 2627 O HOH 862 16.115 20.494 4.193 +ATOM 2628 H1 HOH 862 16.031 21.329 4.655 +ATOM 2629 H2 HOH 862 15.217 20.175 4.108 +ATOM 2630 O HOH 863 16.115 20.494 7.295 +ATOM 2631 H1 HOH 863 16.242 19.963 8.081 +ATOM 2632 H2 HOH 863 16.276 21.392 7.584 +ATOM 2633 O HOH 864 16.115 23.596 -5.113 +ATOM 2634 H1 HOH 864 16.863 23.552 -5.709 +ATOM 2635 H2 HOH 864 16.496 23.842 -4.270 +ATOM 2636 O HOH 865 16.115 23.596 -2.011 +ATOM 2637 H1 HOH 865 16.736 22.896 -1.814 +ATOM 2638 H2 HOH 865 16.451 23.996 -2.813 +ATOM 2639 O HOH 866 16.115 23.596 1.091 +ATOM 2640 H1 HOH 866 16.800 24.021 0.576 +ATOM 2641 H2 HOH 866 16.563 23.288 1.878 +ATOM 2642 O HOH 867 19.217 -10.526 -8.215 +ATOM 2643 H1 HOH 867 18.773 -11.368 -8.114 +ATOM 2644 H2 HOH 867 18.724 -10.075 -8.900 +ATOM 2645 O HOH 868 19.217 -10.526 -5.113 +ATOM 2646 H1 HOH 868 18.709 -10.038 -4.466 +ATOM 2647 H2 HOH 868 20.128 -10.298 -4.925 +ATOM 2648 O HOH 869 19.217 -10.526 -2.011 +ATOM 2649 H1 HOH 869 18.924 -11.412 -1.799 +ATOM 2650 H2 HOH 869 18.458 -9.973 -1.830 +ATOM 2651 O HOH 870 19.217 -10.526 1.091 +ATOM 2652 H1 HOH 870 19.844 -9.961 1.542 +ATOM 2653 H2 HOH 870 18.446 -9.975 0.961 +ATOM 2654 O HOH 871 19.217 -10.526 4.193 +ATOM 2655 H1 HOH 871 18.996 -11.420 4.453 +ATOM 2656 H2 HOH 871 18.655 -9.973 4.735 +ATOM 2657 O HOH 872 19.217 -7.424 -14.419 +ATOM 2658 H1 HOH 872 18.852 -8.110 -13.860 +ATOM 2659 H2 HOH 872 18.666 -6.660 -14.253 +ATOM 2660 O HOH 873 19.217 -7.424 -11.317 +ATOM 2661 H1 HOH 873 19.033 -8.109 -10.675 +ATOM 2662 H2 HOH 873 19.781 -7.848 -11.964 +ATOM 2663 O HOH 874 19.217 -7.424 -8.215 +ATOM 2664 H1 HOH 874 20.092 -7.498 -7.835 +ATOM 2665 H2 HOH 874 19.208 -8.069 -8.922 +ATOM 2666 O HOH 875 19.217 -7.424 -5.113 +ATOM 2667 H1 HOH 875 18.590 -7.587 -5.818 +ATOM 2668 H2 HOH 875 20.066 -7.661 -5.487 +ATOM 2669 O HOH 876 19.217 -7.424 -2.011 +ATOM 2670 H1 HOH 876 19.799 -7.869 -2.627 +ATOM 2671 H2 HOH 876 18.767 -6.766 -2.540 +ATOM 2672 O HOH 877 19.217 -7.424 1.091 +ATOM 2673 H1 HOH 877 19.791 -8.043 0.640 +ATOM 2674 H2 HOH 877 18.366 -7.861 1.115 +ATOM 2675 O HOH 878 19.217 -7.424 4.193 +ATOM 2676 H1 HOH 878 19.098 -7.660 3.273 +ATOM 2677 H2 HOH 878 20.049 -7.829 4.438 +ATOM 2678 O HOH 879 19.217 -7.424 7.295 +ATOM 2679 H1 HOH 879 20.118 -7.220 7.046 +ATOM 2680 H2 HOH 879 18.836 -6.578 7.530 +ATOM 2681 O HOH 880 19.217 -7.424 10.397 +ATOM 2682 H1 HOH 880 18.979 -7.226 11.303 +ATOM 2683 H2 HOH 880 20.114 -7.754 10.452 +ATOM 2684 O HOH 881 19.217 -4.322 -14.419 +ATOM 2685 H1 HOH 881 19.220 -3.384 -14.230 +ATOM 2686 H2 HOH 881 18.675 -4.704 -13.730 +ATOM 2687 O HOH 882 19.217 -4.322 -11.317 +ATOM 2688 H1 HOH 882 18.782 -4.201 -10.474 +ATOM 2689 H2 HOH 882 19.063 -3.503 -11.787 +ATOM 2690 O HOH 883 19.217 -4.322 -8.215 +ATOM 2691 H1 HOH 883 18.998 -5.179 -7.850 +ATOM 2692 H2 HOH 883 19.956 -4.019 -7.688 +ATOM 2693 O HOH 884 19.217 -4.322 -5.113 +ATOM 2694 H1 HOH 884 18.588 -3.697 -4.754 +ATOM 2695 H2 HOH 884 19.811 -3.789 -5.642 +ATOM 2696 O HOH 885 19.217 -4.322 -2.011 +ATOM 2697 H1 HOH 885 19.914 -4.920 -1.740 +ATOM 2698 H2 HOH 885 18.958 -3.875 -1.205 +ATOM 2699 O HOH 886 19.217 -4.322 1.091 +ATOM 2700 H1 HOH 886 18.768 -3.545 1.422 +ATOM 2701 H2 HOH 886 19.296 -4.895 1.854 +ATOM 2702 O HOH 887 19.217 -4.322 4.193 +ATOM 2703 H1 HOH 887 19.397 -4.777 3.371 +ATOM 2704 H2 HOH 887 18.262 -4.290 4.246 +ATOM 2705 O HOH 888 19.217 -4.322 7.295 +ATOM 2706 H1 HOH 888 20.038 -3.843 7.185 +ATOM 2707 H2 HOH 888 19.345 -4.836 8.092 +ATOM 2708 O HOH 889 19.217 -4.322 10.397 +ATOM 2709 H1 HOH 889 20.055 -3.957 10.113 +ATOM 2710 H2 HOH 889 19.332 -4.485 11.333 +ATOM 2711 O HOH 890 19.217 -1.220 -17.521 +ATOM 2712 H1 HOH 890 19.623 -0.976 -16.690 +ATOM 2713 H2 HOH 890 19.515 -2.116 -17.679 +ATOM 2714 O HOH 891 19.217 -1.220 -14.419 +ATOM 2715 H1 HOH 891 18.321 -1.074 -14.116 +ATOM 2716 H2 HOH 891 19.675 -0.404 -14.218 +ATOM 2717 O HOH 892 19.217 -1.220 -11.317 +ATOM 2718 H1 HOH 892 19.367 -1.927 -10.690 +ATOM 2719 H2 HOH 892 19.963 -0.632 -11.199 +ATOM 2720 O HOH 893 19.217 -1.220 -8.215 +ATOM 2721 H1 HOH 893 19.644 -1.906 -7.702 +ATOM 2722 H2 HOH 893 19.938 -0.681 -8.541 +ATOM 2723 O HOH 894 19.217 -1.220 -5.113 +ATOM 2724 H1 HOH 894 19.694 -1.127 -4.289 +ATOM 2725 H2 HOH 894 19.314 -2.144 -5.343 +ATOM 2726 O HOH 895 19.217 -1.220 -2.011 +ATOM 2727 H1 HOH 895 18.692 -1.786 -1.446 +ATOM 2728 H2 HOH 895 19.946 -1.773 -2.293 +ATOM 2729 O HOH 896 19.217 -1.220 1.091 +ATOM 2730 H1 HOH 896 19.226 -1.113 0.140 +ATOM 2731 H2 HOH 896 18.703 -2.014 1.239 +ATOM 2732 O HOH 897 19.217 -1.220 4.193 +ATOM 2733 H1 HOH 897 20.024 -0.864 4.565 +ATOM 2734 H2 HOH 897 18.530 -0.939 4.796 +ATOM 2735 O HOH 898 19.217 -1.220 7.295 +ATOM 2736 H1 HOH 898 19.869 -1.300 6.599 +ATOM 2737 H2 HOH 898 18.409 -1.555 6.907 +ATOM 2738 O HOH 899 19.217 -1.220 10.397 +ATOM 2739 H1 HOH 899 18.466 -1.414 9.837 +ATOM 2740 H2 HOH 899 19.240 -1.941 11.026 +ATOM 2741 O HOH 900 19.217 -1.220 13.499 +ATOM 2742 H1 HOH 900 19.979 -0.781 13.121 +ATOM 2743 H2 HOH 900 19.143 -2.038 13.008 +ATOM 2744 O HOH 901 19.217 1.882 -17.521 +ATOM 2745 H1 HOH 901 20.029 1.997 -17.029 +ATOM 2746 H2 HOH 901 19.469 1.354 -18.279 +ATOM 2747 O HOH 902 19.217 1.882 -14.419 +ATOM 2748 H1 HOH 902 20.029 1.503 -14.757 +ATOM 2749 H2 HOH 902 18.861 1.208 -13.841 +ATOM 2750 O HOH 903 19.217 1.882 -11.317 +ATOM 2751 H1 HOH 903 20.103 1.601 -11.087 +ATOM 2752 H2 HOH 903 18.944 2.436 -10.586 +ATOM 2753 O HOH 904 19.217 1.882 -8.215 +ATOM 2754 H1 HOH 904 18.467 2.352 -7.852 +ATOM 2755 H2 HOH 904 19.483 1.280 -7.520 +ATOM 2756 O HOH 905 19.217 1.882 -5.113 +ATOM 2757 H1 HOH 905 19.438 2.074 -6.024 +ATOM 2758 H2 HOH 905 18.771 2.670 -4.803 +ATOM 2759 O HOH 906 19.217 1.882 -2.011 +ATOM 2760 H1 HOH 906 18.839 1.269 -2.640 +ATOM 2761 H2 HOH 906 19.111 1.451 -1.163 +ATOM 2762 O HOH 907 19.217 1.882 1.091 +ATOM 2763 H1 HOH 907 18.618 1.439 0.491 +ATOM 2764 H2 HOH 907 19.022 1.503 1.948 +ATOM 2765 O HOH 908 19.217 1.882 4.193 +ATOM 2766 H1 HOH 908 19.824 1.264 4.599 +ATOM 2767 H2 HOH 908 19.215 2.637 4.781 +ATOM 2768 O HOH 909 19.217 1.882 7.295 +ATOM 2769 H1 HOH 909 19.771 2.316 6.647 +ATOM 2770 H2 HOH 909 19.022 2.563 7.938 +ATOM 2771 O HOH 910 19.217 1.882 10.397 +ATOM 2772 H1 HOH 910 19.824 1.145 10.333 +ATOM 2773 H2 HOH 910 18.482 1.544 10.908 +ATOM 2774 O HOH 911 19.217 1.882 13.499 +ATOM 2775 H1 HOH 911 19.603 1.376 12.784 +ATOM 2776 H2 HOH 911 19.691 2.713 13.488 +ATOM 2777 O HOH 912 19.217 4.984 -17.521 +ATOM 2778 H1 HOH 912 18.638 4.659 -16.833 +ATOM 2779 H2 HOH 912 19.803 4.250 -17.708 +ATOM 2780 O HOH 913 19.217 4.984 -14.419 +ATOM 2781 H1 HOH 913 18.670 5.751 -14.254 +ATOM 2782 H2 HOH 913 18.949 4.680 -15.286 +ATOM 2783 O HOH 914 19.217 4.984 -11.317 +ATOM 2784 H1 HOH 914 19.861 5.339 -11.930 +ATOM 2785 H2 HOH 914 18.816 5.755 -10.918 +ATOM 2786 O HOH 915 19.217 4.984 -8.215 +ATOM 2787 H1 HOH 915 19.816 5.262 -7.522 +ATOM 2788 H2 HOH 915 18.450 5.546 -8.109 +ATOM 2789 O HOH 916 19.217 4.984 -5.113 +ATOM 2790 H1 HOH 916 19.790 5.668 -4.767 +ATOM 2791 H2 HOH 916 19.554 4.811 -5.992 +ATOM 2792 O HOH 917 19.217 4.984 -2.011 +ATOM 2793 H1 HOH 917 19.990 4.869 -2.564 +ATOM 2794 H2 HOH 917 18.905 5.865 -2.216 +ATOM 2795 O HOH 918 19.217 4.984 1.091 +ATOM 2796 H1 HOH 918 20.052 4.522 1.022 +ATOM 2797 H2 HOH 918 18.960 4.880 2.007 +ATOM 2798 O HOH 919 19.217 4.984 4.193 +ATOM 2799 H1 HOH 919 19.975 4.910 3.613 +ATOM 2800 H2 HOH 919 18.938 5.895 4.107 +ATOM 2801 O HOH 920 19.217 4.984 7.295 +ATOM 2802 H1 HOH 920 18.942 5.557 8.010 +ATOM 2803 H2 HOH 920 18.539 5.090 6.628 +ATOM 2804 O HOH 921 19.217 4.984 10.397 +ATOM 2805 H1 HOH 921 19.501 4.681 9.535 +ATOM 2806 H2 HOH 921 19.797 5.719 10.596 +ATOM 2807 O HOH 922 19.217 4.984 13.499 +ATOM 2808 H1 HOH 922 18.854 4.308 12.928 +ATOM 2809 H2 HOH 922 18.641 5.738 13.375 +ATOM 2810 O HOH 923 19.217 8.086 -17.521 +ATOM 2811 H1 HOH 923 19.561 7.307 -17.957 +ATOM 2812 H2 HOH 923 19.943 8.399 -16.982 +ATOM 2813 O HOH 924 19.217 8.086 -14.419 +ATOM 2814 H1 HOH 924 18.399 8.470 -14.103 +ATOM 2815 H2 HOH 924 19.847 8.253 -13.718 +ATOM 2816 O HOH 925 19.217 8.086 -11.317 +ATOM 2817 H1 HOH 925 19.554 8.033 -12.211 +ATOM 2818 H2 HOH 925 19.807 8.697 -10.875 +ATOM 2819 O HOH 926 19.217 8.086 -8.215 +ATOM 2820 H1 HOH 926 19.959 8.661 -8.403 +ATOM 2821 H2 HOH 926 18.645 8.176 -8.977 +ATOM 2822 O HOH 927 19.217 8.086 -5.113 +ATOM 2823 H1 HOH 927 19.376 7.326 -4.553 +ATOM 2824 H2 HOH 927 20.089 8.363 -5.394 +ATOM 2825 O HOH 928 19.217 8.086 -2.011 +ATOM 2826 H1 HOH 928 19.099 7.157 -1.814 +ATOM 2827 H2 HOH 928 18.336 8.404 -2.207 +ATOM 2828 O HOH 929 19.217 8.086 1.091 +ATOM 2829 H1 HOH 929 19.760 8.874 1.104 +ATOM 2830 H2 HOH 929 19.753 7.432 0.642 +ATOM 2831 O HOH 930 19.217 8.086 4.193 +ATOM 2832 H1 HOH 930 18.743 8.112 3.362 +ATOM 2833 H2 HOH 930 18.929 7.273 4.608 +ATOM 2834 O HOH 931 19.217 8.086 7.295 +ATOM 2835 H1 HOH 931 18.958 8.903 6.870 +ATOM 2836 H2 HOH 931 20.174 8.117 7.310 +ATOM 2837 O HOH 932 19.217 8.086 10.397 +ATOM 2838 H1 HOH 932 19.862 7.439 10.114 +ATOM 2839 H2 HOH 932 18.931 8.510 9.588 +ATOM 2840 O HOH 933 19.217 8.086 13.499 +ATOM 2841 H1 HOH 933 19.738 7.546 14.093 +ATOM 2842 H2 HOH 933 18.549 8.481 14.059 +ATOM 2843 O HOH 934 19.217 11.188 -17.521 +ATOM 2844 H1 HOH 934 19.997 10.871 -17.066 +ATOM 2845 H2 HOH 934 19.554 11.796 -18.179 +ATOM 2846 O HOH 935 19.217 11.188 -14.419 +ATOM 2847 H1 HOH 935 18.416 11.416 -14.891 +ATOM 2848 H2 HOH 935 18.915 10.908 -13.555 +ATOM 2849 O HOH 936 19.217 11.188 -11.317 +ATOM 2850 H1 HOH 936 19.103 11.814 -10.602 +ATOM 2851 H2 HOH 936 19.187 10.331 -10.893 +ATOM 2852 O HOH 937 19.217 11.188 -8.215 +ATOM 2853 H1 HOH 937 19.208 10.430 -7.632 +ATOM 2854 H2 HOH 937 20.021 11.655 -7.988 +ATOM 2855 O HOH 938 19.217 11.188 -5.113 +ATOM 2856 H1 HOH 938 19.963 11.354 -4.537 +ATOM 2857 H2 HOH 938 19.602 11.098 -5.984 +ATOM 2858 O HOH 939 19.217 11.188 -2.011 +ATOM 2859 H1 HOH 939 19.941 10.814 -1.509 +ATOM 2860 H2 HOH 939 18.602 11.500 -1.348 +ATOM 2861 O HOH 940 19.217 11.188 1.091 +ATOM 2862 H1 HOH 940 18.736 10.817 0.351 +ATOM 2863 H2 HOH 940 18.569 11.249 1.792 +ATOM 2864 O HOH 941 19.217 11.188 4.193 +ATOM 2865 H1 HOH 941 19.027 11.326 3.265 +ATOM 2866 H2 HOH 941 18.767 11.905 4.639 +ATOM 2867 O HOH 942 19.217 11.188 7.295 +ATOM 2868 H1 HOH 942 19.933 11.042 6.677 +ATOM 2869 H2 HOH 942 18.480 11.463 6.750 +ATOM 2870 O HOH 943 19.217 11.188 10.397 +ATOM 2871 H1 HOH 943 19.869 11.166 9.697 +ATOM 2872 H2 HOH 943 18.647 11.923 10.171 +ATOM 2873 O HOH 944 19.217 11.188 13.499 +ATOM 2874 H1 HOH 944 19.575 11.397 12.637 +ATOM 2875 H2 HOH 944 18.862 10.305 13.404 +ATOM 2876 O HOH 945 19.217 14.290 -14.419 +ATOM 2877 H1 HOH 945 18.531 14.707 -14.940 +ATOM 2878 H2 HOH 945 18.750 13.674 -13.855 +ATOM 2879 O HOH 946 19.217 14.290 -11.317 +ATOM 2880 H1 HOH 946 19.025 15.024 -10.733 +ATOM 2881 H2 HOH 946 18.803 13.536 -10.899 +ATOM 2882 O HOH 947 19.217 14.290 -8.215 +ATOM 2883 H1 HOH 947 18.634 13.776 -8.773 +ATOM 2884 H2 HOH 947 20.071 13.868 -8.306 +ATOM 2885 O HOH 948 19.217 14.290 -5.113 +ATOM 2886 H1 HOH 948 18.886 13.855 -4.328 +ATOM 2887 H2 HOH 948 19.457 13.574 -5.701 +ATOM 2888 O HOH 949 19.217 14.290 -2.011 +ATOM 2889 H1 HOH 949 18.814 15.151 -2.124 +ATOM 2890 H2 HOH 949 19.061 13.841 -2.841 +ATOM 2891 O HOH 950 19.217 14.290 1.091 +ATOM 2892 H1 HOH 950 19.483 14.985 1.693 +ATOM 2893 H2 HOH 950 18.913 13.583 1.660 +ATOM 2894 O HOH 951 19.217 14.290 4.193 +ATOM 2895 H1 HOH 951 18.426 14.667 4.577 +ATOM 2896 H2 HOH 951 19.239 13.392 4.523 +ATOM 2897 O HOH 952 19.217 14.290 7.295 +ATOM 2898 H1 HOH 952 18.645 15.019 7.055 +ATOM 2899 H2 HOH 952 19.856 14.674 7.896 +ATOM 2900 O HOH 953 19.217 14.290 10.397 +ATOM 2901 H1 HOH 953 19.329 14.082 11.325 +ATOM 2902 H2 HOH 953 18.641 15.054 10.390 +ATOM 2903 O HOH 954 19.217 17.392 -14.419 +ATOM 2904 H1 HOH 954 18.398 17.799 -14.701 +ATOM 2905 H2 HOH 954 19.489 17.903 -13.657 +ATOM 2906 O HOH 955 19.217 17.392 -11.317 +ATOM 2907 H1 HOH 955 19.825 18.131 -11.282 +ATOM 2908 H2 HOH 955 19.561 16.769 -10.678 +ATOM 2909 O HOH 956 19.217 17.392 -8.215 +ATOM 2910 H1 HOH 956 19.198 16.687 -7.569 +ATOM 2911 H2 HOH 956 19.722 18.089 -7.795 +ATOM 2912 O HOH 957 19.217 17.392 -5.113 +ATOM 2913 H1 HOH 957 19.560 17.914 -5.839 +ATOM 2914 H2 HOH 957 18.544 17.945 -4.717 +ATOM 2915 O HOH 958 19.217 17.392 -2.011 +ATOM 2916 H1 HOH 958 18.920 16.719 -2.623 +ATOM 2917 H2 HOH 958 19.750 17.982 -2.544 +ATOM 2918 O HOH 959 19.217 17.392 1.091 +ATOM 2919 H1 HOH 959 18.786 17.033 1.866 +ATOM 2920 H2 HOH 959 18.577 17.284 0.388 +ATOM 2921 O HOH 960 19.217 17.392 4.193 +ATOM 2922 H1 HOH 960 20.158 17.243 4.289 +ATOM 2923 H2 HOH 960 19.061 17.338 3.251 +ATOM 2924 O HOH 961 19.217 17.392 7.295 +ATOM 2925 H1 HOH 961 19.899 17.241 7.950 +ATOM 2926 H2 HOH 961 18.982 18.314 7.403 +ATOM 2927 O HOH 962 19.217 17.392 10.397 +ATOM 2928 H1 HOH 962 18.759 17.778 11.144 +ATOM 2929 H2 HOH 962 18.788 17.771 9.630 +ATOM 2930 O HOH 963 19.217 20.494 -8.215 +ATOM 2931 H1 HOH 963 19.241 19.539 -8.264 +ATOM 2932 H2 HOH 963 19.640 20.786 -9.023 +ATOM 2933 O HOH 964 19.217 20.494 -5.113 +ATOM 2934 H1 HOH 964 18.595 21.020 -4.612 +ATOM 2935 H2 HOH 964 20.064 20.672 -4.705 +ATOM 2936 O HOH 965 19.217 20.494 -2.011 +ATOM 2937 H1 HOH 965 19.892 20.906 -2.551 +ATOM 2938 H2 HOH 965 18.542 21.166 -1.917 +ATOM 2939 O HOH 966 19.217 20.494 1.091 +ATOM 2940 H1 HOH 966 18.783 21.143 0.538 +ATOM 2941 H2 HOH 966 19.902 20.124 0.534 +ATOM 2942 O HOH 967 19.217 20.494 4.193 +ATOM 2943 H1 HOH 967 18.570 20.591 3.494 +ATOM 2944 H2 HOH 967 18.700 20.293 4.973 +ATOM 2945 O HOH 968 22.319 -10.526 -2.011 +ATOM 2946 H1 HOH 968 22.694 -11.149 -1.389 +ATOM 2947 H2 HOH 968 22.779 -9.706 -1.835 +ATOM 2948 O HOH 969 22.319 -7.424 -11.317 +ATOM 2949 H1 HOH 969 21.578 -8.025 -11.393 +ATOM 2950 H2 HOH 969 22.274 -7.100 -10.418 +ATOM 2951 O HOH 970 22.319 -7.424 -8.215 +ATOM 2952 H1 HOH 970 21.689 -8.137 -8.109 +ATOM 2953 H2 HOH 970 22.319 -6.976 -7.370 +ATOM 2954 O HOH 971 22.319 -7.424 -5.113 +ATOM 2955 H1 HOH 971 21.816 -6.782 -5.613 +ATOM 2956 H2 HOH 971 23.172 -7.451 -5.547 +ATOM 2957 O HOH 972 22.319 -7.424 -2.011 +ATOM 2958 H1 HOH 972 22.574 -6.612 -1.574 +ATOM 2959 H2 HOH 972 21.484 -7.220 -2.430 +ATOM 2960 O HOH 973 22.319 -7.424 1.091 +ATOM 2961 H1 HOH 973 22.060 -6.631 0.623 +ATOM 2962 H2 HOH 973 22.687 -7.106 1.916 +ATOM 2963 O HOH 974 22.319 -7.424 4.193 +ATOM 2964 H1 HOH 974 21.809 -7.733 3.445 +ATOM 2965 H2 HOH 974 23.033 -8.057 4.274 +ATOM 2966 O HOH 975 22.319 -7.424 7.295 +ATOM 2967 H1 HOH 975 22.333 -6.541 6.928 +ATOM 2968 H2 HOH 975 23.136 -7.822 6.995 +ATOM 2969 O HOH 976 22.319 -4.322 -14.419 +ATOM 2970 H1 HOH 976 21.767 -4.283 -15.200 +ATOM 2971 H2 HOH 976 21.709 -4.492 -13.702 +ATOM 2972 O HOH 977 22.319 -4.322 -11.317 +ATOM 2973 H1 HOH 977 21.863 -5.095 -11.650 +ATOM 2974 H2 HOH 977 21.841 -4.083 -10.524 +ATOM 2975 O HOH 978 22.319 -4.322 -8.215 +ATOM 2976 H1 HOH 978 22.701 -3.722 -8.856 +ATOM 2977 H2 HOH 978 21.921 -3.751 -7.559 +ATOM 2978 O HOH 979 22.319 -4.322 -5.113 +ATOM 2979 H1 HOH 979 21.622 -4.420 -4.465 +ATOM 2980 H2 HOH 979 22.124 -4.983 -5.777 +ATOM 2981 O HOH 980 22.319 -4.322 -2.011 +ATOM 2982 H1 HOH 980 21.437 -4.354 -2.381 +ATOM 2983 H2 HOH 980 22.511 -3.388 -1.928 +ATOM 2984 O HOH 981 22.319 -4.322 1.091 +ATOM 2985 H1 HOH 981 21.691 -3.636 0.866 +ATOM 2986 H2 HOH 981 22.713 -4.571 0.255 +ATOM 2987 O HOH 982 22.319 -4.322 4.193 +ATOM 2988 H1 HOH 982 22.185 -3.635 3.540 +ATOM 2989 H2 HOH 982 21.695 -4.118 4.889 +ATOM 2990 O HOH 983 22.319 -4.322 7.295 +ATOM 2991 H1 HOH 983 21.876 -3.479 7.388 +ATOM 2992 H2 HOH 983 21.651 -4.970 7.518 +ATOM 2993 O HOH 984 22.319 -4.322 10.397 +ATOM 2994 H1 HOH 984 22.842 -3.536 10.551 +ATOM 2995 H2 HOH 984 21.469 -4.126 10.791 +ATOM 2996 O HOH 985 22.319 -1.220 -14.419 +ATOM 2997 H1 HOH 985 21.785 -0.599 -13.924 +ATOM 2998 H2 HOH 985 21.702 -1.893 -14.705 +ATOM 2999 O HOH 986 22.319 -1.220 -11.317 +ATOM 3000 H1 HOH 986 21.730 -1.200 -12.071 +ATOM 3001 H2 HOH 986 22.501 -0.300 -11.128 +ATOM 3002 O HOH 987 22.319 -1.220 -8.215 +ATOM 3003 H1 HOH 987 21.654 -1.773 -7.805 +ATOM 3004 H2 HOH 987 22.399 -0.467 -7.630 +ATOM 3005 O HOH 988 22.319 -1.220 -5.113 +ATOM 3006 H1 HOH 988 22.553 -0.630 -5.830 +ATOM 3007 H2 HOH 988 21.608 -1.755 -5.465 +ATOM 3008 O HOH 989 22.319 -1.220 -2.011 +ATOM 3009 H1 HOH 989 21.729 -0.706 -1.460 +ATOM 3010 H2 HOH 989 21.748 -1.624 -2.664 +ATOM 3011 O HOH 990 22.319 -1.220 1.091 +ATOM 3012 H1 HOH 990 22.189 -0.997 0.170 +ATOM 3013 H2 HOH 990 21.484 -1.012 1.508 +ATOM 3014 O HOH 991 22.319 -1.220 4.193 +ATOM 3015 H1 HOH 991 21.574 -1.783 4.403 +ATOM 3016 H2 HOH 991 22.585 -1.492 3.315 +ATOM 3017 O HOH 992 22.319 -1.220 7.295 +ATOM 3018 H1 HOH 992 23.154 -1.463 7.696 +ATOM 3019 H2 HOH 992 21.778 -2.006 7.373 +ATOM 3020 O HOH 993 22.319 -1.220 10.397 +ATOM 3021 H1 HOH 993 22.995 -0.562 10.235 +ATOM 3022 H2 HOH 993 22.333 -1.776 9.618 +ATOM 3023 O HOH 994 22.319 1.882 -14.419 +ATOM 3024 H1 HOH 994 22.144 1.074 -14.902 +ATOM 3025 H2 HOH 994 21.925 2.571 -14.953 +ATOM 3026 O HOH 995 22.319 1.882 -11.317 +ATOM 3027 H1 HOH 995 22.924 2.349 -11.894 +ATOM 3028 H2 HOH 995 22.305 2.401 -10.513 +ATOM 3029 O HOH 996 22.319 1.882 -8.215 +ATOM 3030 H1 HOH 996 22.302 2.773 -8.565 +ATOM 3031 H2 HOH 996 22.357 1.321 -8.989 +ATOM 3032 O HOH 997 22.319 1.882 -5.113 +ATOM 3033 H1 HOH 997 22.301 1.024 -4.690 +ATOM 3034 H2 HOH 997 21.682 1.813 -5.823 +ATOM 3035 O HOH 998 22.319 1.882 -2.011 +ATOM 3036 H1 HOH 998 21.846 1.252 -2.553 +ATOM 3037 H2 HOH 998 23.105 1.414 -1.730 +ATOM 3038 O HOH 999 22.319 1.882 1.091 +ATOM 3039 H1 HOH 999 21.949 2.388 0.368 +ATOM 3040 H2 HOH 999 22.923 1.269 0.671 +ATOM 3041 O HOH 1000 22.319 1.882 4.193 +ATOM 3042 H1 HOH 1000 22.606 1.682 5.084 +ATOM 3043 H2 HOH 1000 22.672 1.168 3.662 +ATOM 3044 O HOH 1001 22.319 1.882 7.295 +ATOM 3045 H1 HOH 1001 22.251 2.592 6.657 +ATOM 3046 H2 HOH 1001 21.902 1.134 6.867 +ATOM 3047 O HOH 1002 22.319 1.882 10.397 +ATOM 3048 H1 HOH 1002 22.275 2.762 10.024 +ATOM 3049 H2 HOH 1002 21.730 1.911 11.150 +ATOM 3050 O HOH 1003 22.319 4.984 -17.521 +ATOM 3051 H1 HOH 1003 21.824 4.603 -18.246 +ATOM 3052 H2 HOH 1003 22.947 4.304 -17.276 +ATOM 3053 O HOH 1004 22.319 4.984 -14.419 +ATOM 3054 H1 HOH 1004 22.985 5.641 -14.623 +ATOM 3055 H2 HOH 1004 21.537 5.283 -14.882 +ATOM 3056 O HOH 1005 22.319 4.984 -11.317 +ATOM 3057 H1 HOH 1005 22.006 4.956 -10.413 +ATOM 3058 H2 HOH 1005 21.627 4.561 -11.825 +ATOM 3059 O HOH 1006 22.319 4.984 -8.215 +ATOM 3060 H1 HOH 1006 22.516 4.306 -8.861 +ATOM 3061 H2 HOH 1006 21.708 4.567 -7.608 +ATOM 3062 O HOH 1007 22.319 4.984 -5.113 +ATOM 3063 H1 HOH 1007 21.545 4.800 -5.645 +ATOM 3064 H2 HOH 1007 23.038 4.563 -5.583 +ATOM 3065 O HOH 1008 22.319 4.984 -2.011 +ATOM 3066 H1 HOH 1008 22.986 4.716 -1.379 +ATOM 3067 H2 HOH 1008 21.695 4.258 -2.023 +ATOM 3068 O HOH 1009 22.319 4.984 1.091 +ATOM 3069 H1 HOH 1009 22.890 5.456 1.697 +ATOM 3070 H2 HOH 1009 21.519 5.508 1.058 +ATOM 3071 O HOH 1010 22.319 4.984 4.193 +ATOM 3072 H1 HOH 1010 23.196 5.268 4.450 +ATOM 3073 H2 HOH 1010 21.797 5.065 4.991 +ATOM 3074 O HOH 1011 22.319 4.984 7.295 +ATOM 3075 H1 HOH 1011 21.948 5.111 8.168 +ATOM 3076 H2 HOH 1011 22.352 4.034 7.185 +ATOM 3077 O HOH 1012 22.319 4.984 10.397 +ATOM 3078 H1 HOH 1012 21.802 4.325 9.934 +ATOM 3079 H2 HOH 1012 22.395 5.709 9.777 +ATOM 3080 O HOH 1013 22.319 4.984 13.499 +ATOM 3081 H1 HOH 1013 22.881 4.285 13.167 +ATOM 3082 H2 HOH 1013 22.005 5.433 12.715 +ATOM 3083 O HOH 1014 22.319 8.086 -14.419 +ATOM 3084 H1 HOH 1014 21.910 8.943 -14.534 +ATOM 3085 H2 HOH 1014 21.818 7.673 -13.716 +ATOM 3086 O HOH 1015 22.319 8.086 -11.317 +ATOM 3087 H1 HOH 1015 22.196 7.658 -12.164 +ATOM 3088 H2 HOH 1015 23.046 8.693 -11.459 +ATOM 3089 O HOH 1016 22.319 8.086 -8.215 +ATOM 3090 H1 HOH 1016 21.686 7.514 -7.782 +ATOM 3091 H2 HOH 1016 21.814 8.862 -8.459 +ATOM 3092 O HOH 1017 22.319 8.086 -5.113 +ATOM 3093 H1 HOH 1017 22.810 7.875 -5.907 +ATOM 3094 H2 HOH 1017 22.530 7.378 -4.505 +ATOM 3095 O HOH 1018 22.319 8.086 -2.011 +ATOM 3096 H1 HOH 1018 22.091 8.831 -2.567 +ATOM 3097 H2 HOH 1018 21.477 7.708 -1.758 +ATOM 3098 O HOH 1019 22.319 8.086 1.091 +ATOM 3099 H1 HOH 1019 22.542 8.982 0.840 +ATOM 3100 H2 HOH 1019 23.089 7.771 1.564 +ATOM 3101 O HOH 1020 22.319 8.086 4.193 +ATOM 3102 H1 HOH 1020 22.328 8.854 4.764 +ATOM 3103 H2 HOH 1020 23.229 7.788 4.178 +ATOM 3104 O HOH 1021 22.319 8.086 7.295 +ATOM 3105 H1 HOH 1021 22.832 8.667 6.734 +ATOM 3106 H2 HOH 1021 21.411 8.351 7.150 +ATOM 3107 O HOH 1022 22.319 8.086 10.397 +ATOM 3108 H1 HOH 1022 21.558 7.593 10.093 +ATOM 3109 H2 HOH 1022 22.792 7.474 10.961 +ATOM 3110 O HOH 1023 22.319 11.188 -14.419 +ATOM 3111 H1 HOH 1023 22.151 11.422 -15.332 +ATOM 3112 H2 HOH 1023 21.458 10.964 -14.066 +ATOM 3113 O HOH 1024 22.319 11.188 -11.317 +ATOM 3114 H1 HOH 1024 21.669 11.184 -12.020 +ATOM 3115 H2 HOH 1024 21.939 11.750 -10.642 +ATOM 3116 O HOH 1025 22.319 11.188 -8.215 +ATOM 3117 H1 HOH 1025 22.570 10.790 -9.048 +ATOM 3118 H2 HOH 1025 21.653 11.834 -8.449 +ATOM 3119 O HOH 1026 22.319 11.188 -5.113 +ATOM 3120 H1 HOH 1026 22.261 10.816 -5.993 +ATOM 3121 H2 HOH 1026 22.746 10.508 -4.593 +ATOM 3122 O HOH 1027 22.319 11.188 -2.011 +ATOM 3123 H1 HOH 1027 21.740 11.731 -1.476 +ATOM 3124 H2 HOH 1027 22.206 11.522 -2.901 +ATOM 3125 O HOH 1028 22.319 11.188 1.091 +ATOM 3126 H1 HOH 1028 23.038 11.814 1.175 +ATOM 3127 H2 HOH 1028 22.201 11.084 0.147 +ATOM 3128 O HOH 1029 22.319 11.188 4.193 +ATOM 3129 H1 HOH 1029 23.178 10.768 4.157 +ATOM 3130 H2 HOH 1029 22.396 11.830 4.899 +ATOM 3131 O HOH 1030 22.319 11.188 7.295 +ATOM 3132 H1 HOH 1030 21.607 11.180 7.934 +ATOM 3133 H2 HOH 1030 22.916 11.866 7.611 +ATOM 3134 O HOH 1031 22.319 11.188 10.397 +ATOM 3135 H1 HOH 1031 22.508 10.368 10.853 +ATOM 3136 H2 HOH 1031 23.070 11.319 9.818 +ATOM 3137 O HOH 1032 22.319 14.290 -14.419 +ATOM 3138 H1 HOH 1032 22.897 14.116 -15.162 +ATOM 3139 H2 HOH 1032 22.383 15.236 -14.289 +ATOM 3140 O HOH 1033 22.319 14.290 -11.317 +ATOM 3141 H1 HOH 1033 23.071 14.787 -11.640 +ATOM 3142 H2 HOH 1033 22.462 13.401 -11.642 +ATOM 3143 O HOH 1034 22.319 14.290 -8.215 +ATOM 3144 H1 HOH 1034 21.374 14.361 -8.082 +ATOM 3145 H2 HOH 1034 22.527 14.987 -8.837 +ATOM 3146 O HOH 1035 22.319 14.290 -5.113 +ATOM 3147 H1 HOH 1035 21.618 13.647 -5.215 +ATOM 3148 H2 HOH 1035 22.291 14.806 -5.919 +ATOM 3149 O HOH 1036 22.319 14.290 -2.011 +ATOM 3150 H1 HOH 1036 22.703 15.102 -1.678 +ATOM 3151 H2 HOH 1036 21.521 14.568 -2.460 +ATOM 3152 O HOH 1037 22.319 14.290 1.091 +ATOM 3153 H1 HOH 1037 21.702 15.004 0.929 +ATOM 3154 H2 HOH 1037 23.067 14.486 0.526 +ATOM 3155 O HOH 1038 22.319 14.290 4.193 +ATOM 3156 H1 HOH 1038 21.559 13.815 4.527 +ATOM 3157 H2 HOH 1038 23.032 13.652 4.221 +ATOM 3158 O HOH 1039 22.319 14.290 7.295 +ATOM 3159 H1 HOH 1039 22.047 13.985 8.160 +ATOM 3160 H2 HOH 1039 22.989 14.950 7.474 +ATOM 3161 O HOH 1040 22.319 14.290 10.397 +ATOM 3162 H1 HOH 1040 22.104 14.428 9.475 +ATOM 3163 H2 HOH 1040 23.138 13.795 10.381 +ATOM 3164 O HOH 1041 22.319 17.392 -11.317 +ATOM 3165 H1 HOH 1041 21.697 17.179 -12.012 +ATOM 3166 H2 HOH 1041 21.796 17.850 -10.659 +ATOM 3167 O HOH 1042 22.319 17.392 -8.215 +ATOM 3168 H1 HOH 1042 21.531 16.855 -8.141 +ATOM 3169 H2 HOH 1042 22.245 18.027 -7.502 +ATOM 3170 O HOH 1043 22.319 17.392 -5.113 +ATOM 3171 H1 HOH 1043 21.725 16.706 -4.810 +ATOM 3172 H2 HOH 1043 22.534 17.890 -4.324 +ATOM 3173 O HOH 1044 22.319 17.392 -2.011 +ATOM 3174 H1 HOH 1044 21.788 17.658 -2.761 +ATOM 3175 H2 HOH 1044 21.711 17.401 -1.272 +ATOM 3176 O HOH 1045 22.319 17.392 1.091 +ATOM 3177 H1 HOH 1045 22.936 16.855 1.588 +ATOM 3178 H2 HOH 1045 22.594 17.293 0.180 +ATOM 3179 O HOH 1046 22.319 17.392 4.193 +ATOM 3180 H1 HOH 1046 22.860 18.127 4.482 +ATOM 3181 H2 HOH 1046 21.476 17.531 4.625 +ATOM 3182 O HOH 1047 22.319 17.392 7.295 +ATOM 3183 H1 HOH 1047 21.551 17.866 6.977 +ATOM 3184 H2 HOH 1047 23.026 17.660 6.709 +ATOM 3185 O HOH 1048 22.319 20.494 -2.011 +ATOM 3186 H1 HOH 1048 22.172 21.261 -2.565 +ATOM 3187 H2 HOH 1048 21.975 20.748 -1.155 +ATOM 3188 O HOH 1049 25.421 -7.424 -2.011 +ATOM 3189 H1 HOH 1049 24.706 -7.986 -2.308 +ATOM 3190 H2 HOH 1049 25.750 -7.852 -1.220 +ATOM 3191 O HOH 1050 25.421 -4.322 -8.215 +ATOM 3192 H1 HOH 1050 26.052 -5.026 -8.365 +ATOM 3193 H2 HOH 1050 25.805 -3.802 -7.510 +ATOM 3194 O HOH 1051 25.421 -4.322 -5.113 +ATOM 3195 H1 HOH 1051 25.965 -4.465 -5.888 +ATOM 3196 H2 HOH 1051 24.527 -4.286 -5.451 +ATOM 3197 O HOH 1052 25.421 -4.322 -2.011 +ATOM 3198 H1 HOH 1052 25.842 -5.112 -2.350 +ATOM 3199 H2 HOH 1052 24.702 -4.646 -1.469 +ATOM 3200 O HOH 1053 25.421 -4.322 1.091 +ATOM 3201 H1 HOH 1053 24.875 -3.809 0.496 +ATOM 3202 H2 HOH 1053 26.024 -4.794 0.517 +ATOM 3203 O HOH 1054 25.421 -4.322 4.193 +ATOM 3204 H1 HOH 1054 26.269 -4.698 4.431 +ATOM 3205 H2 HOH 1054 25.337 -3.549 4.750 +ATOM 3206 O HOH 1055 25.421 -1.220 -11.317 +ATOM 3207 H1 HOH 1055 25.981 -1.985 -11.189 +ATOM 3208 H2 HOH 1055 25.572 -0.963 -12.227 +ATOM 3209 O HOH 1056 25.421 -1.220 -8.215 +ATOM 3210 H1 HOH 1056 25.583 -1.988 -7.668 +ATOM 3211 H2 HOH 1056 26.003 -1.334 -8.967 +ATOM 3212 O HOH 1057 25.421 -1.220 -5.113 +ATOM 3213 H1 HOH 1057 24.876 -1.713 -4.500 +ATOM 3214 H2 HOH 1057 24.803 -0.864 -5.751 +ATOM 3215 O HOH 1058 25.421 -1.220 -2.011 +ATOM 3216 H1 HOH 1058 24.813 -1.772 -1.520 +ATOM 3217 H2 HOH 1058 24.937 -0.971 -2.798 +ATOM 3218 O HOH 1059 25.421 -1.220 1.091 +ATOM 3219 H1 HOH 1059 26.086 -1.244 1.779 +ATOM 3220 H2 HOH 1059 24.981 -2.067 1.154 +ATOM 3221 O HOH 1060 25.421 -1.220 4.193 +ATOM 3222 H1 HOH 1060 26.116 -0.756 4.660 +ATOM 3223 H2 HOH 1060 24.732 -0.566 4.076 +ATOM 3224 O HOH 1061 25.421 -1.220 7.295 +ATOM 3225 H1 HOH 1061 25.994 -1.463 8.023 +ATOM 3226 H2 HOH 1061 25.460 -1.968 6.699 +ATOM 3227 O HOH 1062 25.421 1.882 -11.317 +ATOM 3228 H1 HOH 1062 25.490 1.560 -12.216 +ATOM 3229 H2 HOH 1062 24.875 2.665 -11.384 +ATOM 3230 O HOH 1063 25.421 1.882 -8.215 +ATOM 3231 H1 HOH 1063 25.434 2.834 -8.314 +ATOM 3232 H2 HOH 1063 24.780 1.582 -8.859 +ATOM 3233 O HOH 1064 25.421 1.882 -5.113 +ATOM 3234 H1 HOH 1064 25.777 2.404 -4.394 +ATOM 3235 H2 HOH 1064 25.086 1.091 -4.692 +ATOM 3236 O HOH 1065 25.421 1.882 -2.011 +ATOM 3237 H1 HOH 1065 25.883 2.190 -2.791 +ATOM 3238 H2 HOH 1065 24.884 1.153 -2.322 +ATOM 3239 O HOH 1066 25.421 1.882 1.091 +ATOM 3240 H1 HOH 1066 25.310 1.245 0.385 +ATOM 3241 H2 HOH 1066 24.659 1.751 1.655 +ATOM 3242 O HOH 1067 25.421 1.882 4.193 +ATOM 3243 H1 HOH 1067 25.480 1.170 4.830 +ATOM 3244 H2 HOH 1067 24.502 2.146 4.213 +ATOM 3245 O HOH 1068 25.421 1.882 7.295 +ATOM 3246 H1 HOH 1068 25.606 2.758 6.956 +ATOM 3247 H2 HOH 1068 24.484 1.892 7.490 +ATOM 3248 O HOH 1069 25.421 4.984 -14.419 +ATOM 3249 H1 HOH 1069 25.859 4.412 -13.789 +ATOM 3250 H2 HOH 1069 24.604 4.532 -14.626 +ATOM 3251 O HOH 1070 25.421 4.984 -11.317 +ATOM 3252 H1 HOH 1070 25.013 4.175 -11.010 +ATOM 3253 H2 HOH 1070 25.991 5.254 -10.598 +ATOM 3254 O HOH 1071 25.421 4.984 -8.215 +ATOM 3255 H1 HOH 1071 26.176 4.672 -7.717 +ATOM 3256 H2 HOH 1071 25.182 4.246 -8.776 +ATOM 3257 O HOH 1072 25.421 4.984 -5.113 +ATOM 3258 H1 HOH 1072 25.914 4.441 -5.728 +ATOM 3259 H2 HOH 1072 25.551 4.563 -4.264 +ATOM 3260 O HOH 1073 25.421 4.984 -2.011 +ATOM 3261 H1 HOH 1073 26.193 4.471 -2.252 +ATOM 3262 H2 HOH 1073 25.071 5.296 -2.845 +ATOM 3263 O HOH 1074 25.421 4.984 1.091 +ATOM 3264 H1 HOH 1074 25.752 4.109 0.888 +ATOM 3265 H2 HOH 1074 26.103 5.377 1.636 +ATOM 3266 O HOH 1075 25.421 4.984 4.193 +ATOM 3267 H1 HOH 1075 26.130 4.423 3.878 +ATOM 3268 H2 HOH 1075 25.866 5.751 4.555 +ATOM 3269 O HOH 1076 25.421 4.984 7.295 +ATOM 3270 H1 HOH 1076 25.995 4.976 6.530 +ATOM 3271 H2 HOH 1076 25.990 5.247 8.019 +ATOM 3272 O HOH 1077 25.421 4.984 10.397 +ATOM 3273 H1 HOH 1077 26.055 5.536 9.939 +ATOM 3274 H2 HOH 1077 24.709 4.865 9.769 +ATOM 3275 O HOH 1078 25.421 8.086 -11.317 +ATOM 3276 H1 HOH 1078 25.115 8.760 -11.924 +ATOM 3277 H2 HOH 1078 25.693 8.570 -10.538 +ATOM 3278 O HOH 1079 25.421 8.086 -8.215 +ATOM 3279 H1 HOH 1079 24.775 7.727 -8.822 +ATOM 3280 H2 HOH 1079 26.068 7.388 -8.113 +ATOM 3281 O HOH 1080 25.421 8.086 -5.113 +ATOM 3282 H1 HOH 1080 24.502 8.194 -4.870 +ATOM 3283 H2 HOH 1080 25.742 8.979 -5.240 +ATOM 3284 O HOH 1081 25.421 8.086 -2.011 +ATOM 3285 H1 HOH 1081 26.133 7.451 -1.940 +ATOM 3286 H2 HOH 1081 25.552 8.499 -2.865 +ATOM 3287 O HOH 1082 25.421 8.086 1.091 +ATOM 3288 H1 HOH 1082 26.238 7.756 1.465 +ATOM 3289 H2 HOH 1082 25.694 8.789 0.502 +ATOM 3290 O HOH 1083 25.421 8.086 4.193 +ATOM 3291 H1 HOH 1083 24.646 7.589 3.933 +ATOM 3292 H2 HOH 1083 25.147 9.001 4.144 +ATOM 3293 O HOH 1084 25.421 8.086 7.295 +ATOM 3294 H1 HOH 1084 26.084 7.411 7.439 +ATOM 3295 H2 HOH 1084 24.685 7.820 7.846 +ATOM 3296 O HOH 1085 25.421 11.188 -11.317 +ATOM 3297 H1 HOH 1085 25.880 10.632 -11.946 +ATOM 3298 H2 HOH 1085 25.637 10.813 -10.463 +ATOM 3299 O HOH 1086 25.421 11.188 -8.215 +ATOM 3300 H1 HOH 1086 26.178 10.695 -8.531 +ATOM 3301 H2 HOH 1086 24.984 10.594 -7.606 +ATOM 3302 O HOH 1087 25.421 11.188 -5.113 +ATOM 3303 H1 HOH 1087 26.226 11.703 -5.058 +ATOM 3304 H2 HOH 1087 25.180 11.219 -6.039 +ATOM 3305 O HOH 1088 25.421 11.188 -2.011 +ATOM 3306 H1 HOH 1088 25.157 10.396 -2.478 +ATOM 3307 H2 HOH 1088 26.297 10.991 -1.680 +ATOM 3308 O HOH 1089 25.421 11.188 1.091 +ATOM 3309 H1 HOH 1089 26.050 11.567 1.705 +ATOM 3310 H2 HOH 1089 25.906 10.489 0.653 +ATOM 3311 O HOH 1090 25.421 11.188 4.193 +ATOM 3312 H1 HOH 1090 24.713 10.710 4.623 +ATOM 3313 H2 HOH 1090 25.620 11.910 4.789 +ATOM 3314 O HOH 1091 25.421 11.188 7.295 +ATOM 3315 H1 HOH 1091 25.778 10.300 7.272 +ATOM 3316 H2 HOH 1091 24.863 11.243 6.520 +ATOM 3317 O HOH 1092 25.421 14.290 -8.215 +ATOM 3318 H1 HOH 1092 25.796 14.837 -7.525 +ATOM 3319 H2 HOH 1092 24.662 13.875 -7.806 +ATOM 3320 O HOH 1093 25.421 14.290 -5.113 +ATOM 3321 H1 HOH 1093 24.674 14.454 -4.537 +ATOM 3322 H2 HOH 1093 25.430 13.340 -5.231 +ATOM 3323 O HOH 1094 25.421 14.290 -2.011 +ATOM 3324 H1 HOH 1094 26.273 14.723 -2.071 +ATOM 3325 H2 HOH 1094 25.194 14.079 -2.916 +ATOM 3326 O HOH 1095 25.421 14.290 1.091 +ATOM 3327 H1 HOH 1095 25.221 13.664 1.786 +ATOM 3328 H2 HOH 1095 24.710 14.183 0.460 +ATOM 3329 O HOH 1096 25.421 14.290 4.193 +ATOM 3330 H1 HOH 1096 25.188 14.581 5.075 +ATOM 3331 H2 HOH 1096 26.162 13.699 4.324 +ATOM 3332 O HOH 1097 25.421 17.392 -2.011 +ATOM 3333 H1 HOH 1097 25.964 17.957 -2.561 +ATOM 3334 H2 HOH 1097 26.046 16.828 -1.557 +ATOM 3335 O HOH 1098 28.523 -1.220 -5.113 +ATOM 3336 H1 HOH 1098 29.208 -1.241 -4.445 +ATOM 3337 H2 HOH 1098 28.173 -2.111 -5.125 +ATOM 3338 O HOH 1099 28.523 -1.220 -2.011 +ATOM 3339 H1 HOH 1099 28.430 -0.467 -1.427 +ATOM 3340 H2 HOH 1099 28.763 -1.944 -1.433 +ATOM 3341 O HOH 1100 28.523 -1.220 1.091 +ATOM 3342 H1 HOH 1100 28.373 -0.386 0.647 +ATOM 3343 H2 HOH 1100 28.501 -1.873 0.391 +ATOM 3344 O HOH 1101 28.523 1.882 -8.215 +ATOM 3345 H1 HOH 1101 27.893 1.224 -7.922 +ATOM 3346 H2 HOH 1101 28.670 1.678 -9.139 +ATOM 3347 O HOH 1102 28.523 1.882 -5.113 +ATOM 3348 H1 HOH 1102 29.265 2.159 -5.650 +ATOM 3349 H2 HOH 1102 28.201 2.691 -4.717 +ATOM 3350 O HOH 1103 28.523 1.882 -2.011 +ATOM 3351 H1 HOH 1103 27.899 1.161 -1.932 +ATOM 3352 H2 HOH 1103 28.261 2.340 -2.809 +ATOM 3353 O HOH 1104 28.523 1.882 1.091 +ATOM 3354 H1 HOH 1104 28.631 1.188 0.441 +ATOM 3355 H2 HOH 1104 29.400 2.251 1.195 +ATOM 3356 O HOH 1105 28.523 1.882 4.193 +ATOM 3357 H1 HOH 1105 28.142 2.455 3.528 +ATOM 3358 H2 HOH 1105 27.920 1.141 4.247 +ATOM 3359 O HOH 1106 28.523 4.984 -8.215 +ATOM 3360 H1 HOH 1106 28.189 4.243 -7.710 +ATOM 3361 H2 HOH 1106 29.434 4.756 -8.402 +ATOM 3362 O HOH 1107 28.523 4.984 -5.113 +ATOM 3363 H1 HOH 1107 27.954 4.509 -5.718 +ATOM 3364 H2 HOH 1107 29.395 4.921 -5.504 +ATOM 3365 O HOH 1108 28.523 4.984 -2.011 +ATOM 3366 H1 HOH 1108 28.756 5.229 -1.116 +ATOM 3367 H2 HOH 1108 29.120 5.491 -2.561 +ATOM 3368 O HOH 1109 28.523 4.984 1.091 +ATOM 3369 H1 HOH 1109 28.099 4.521 1.813 +ATOM 3370 H2 HOH 1109 28.340 4.447 0.320 +ATOM 3371 O HOH 1110 28.523 4.984 4.193 +ATOM 3372 H1 HOH 1110 28.737 5.356 5.049 +ATOM 3373 H2 HOH 1110 27.567 4.974 4.168 +ATOM 3374 O HOH 1111 28.523 8.086 -8.215 +ATOM 3375 H1 HOH 1111 28.711 7.495 -7.486 +ATOM 3376 H2 HOH 1111 27.840 7.641 -8.715 +ATOM 3377 O HOH 1112 28.523 8.086 -5.113 +ATOM 3378 H1 HOH 1112 28.841 8.732 -5.744 +ATOM 3379 H2 HOH 1112 28.020 7.465 -5.639 +ATOM 3380 O HOH 1113 28.523 8.086 -2.011 +ATOM 3381 H1 HOH 1113 27.937 8.837 -1.925 +ATOM 3382 H2 HOH 1113 29.149 8.347 -2.687 +ATOM 3383 O HOH 1114 28.523 8.086 1.091 +ATOM 3384 H1 HOH 1114 27.878 8.182 0.391 +ATOM 3385 H2 HOH 1114 28.748 8.984 1.335 +ATOM 3386 O HOH 1115 28.523 8.086 4.193 +ATOM 3387 H1 HOH 1115 29.191 8.396 4.805 +ATOM 3388 H2 HOH 1115 28.990 7.975 3.365 +ATOM 3389 O HOH 1116 28.523 11.188 -5.113 +ATOM 3390 H1 HOH 1116 27.826 11.833 -4.992 +ATOM 3391 H2 HOH 1116 29.317 11.711 -5.228 +ATOM 3392 O HOH 1117 28.523 11.188 -2.011 +ATOM 3393 H1 HOH 1117 29.317 11.192 -1.476 +ATOM 3394 H2 HOH 1117 28.835 11.028 -2.902 +ATOM 3395 O HOH 1118 28.523 11.188 1.091 +ATOM 3396 H1 HOH 1118 28.107 12.033 0.921 +ATOM 3397 H2 HOH 1118 29.115 11.059 0.350 diff --git a/tests/test1/nc8/lig_w.top b/tests/test1/nc8/lig_w.top new file mode 100644 index 0000000..8d4e734 --- /dev/null +++ b/tests/test1/nc8/lig_w.top @@ -0,0 +1,6399 @@ +Q topology file +TITLE lig_w +DATE 20190124 +VERSION 6.01 +LIB_FILES lig.lib;qoplsaa.lib +FORCEFIELD Q-OPLSAA +FF_TYPE 2 +PRM_FILE qoplsaa.prm +END of header + 3397 46 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) + 14.157 4.397 -0.972 12.973 3.895 -1.402 + 12.074 4.946 -1.543 12.746 6.108 -1.192 + 12.105 7.355 -1.227 10.756 7.400 -1.631 + 10.052 6.221 -1.995 10.729 4.976 -1.946 + 8.695 6.291 -2.397 8.016 7.299 -2.088 + 8.149 5.289 -3.141 6.874 5.218 -3.607 + 6.681 4.675 -4.889 5.389 4.539 -5.442 + 4.282 4.952 -4.668 4.442 5.486 -3.370 + 5.749 5.607 -2.852 3.319 5.883 -2.605 + 3.444 6.326 -1.440 5.210 3.999 -6.738 + 4.072 3.873 -7.244 14.042 5.744 -0.844 + 14.950 6.527 -0.489 12.725 2.689 -1.627 + 15.341 3.637 -0.718 15.683 3.612 0.718 + 16.878 4.182 1.197 17.169 4.142 2.522 + 16.348 3.567 3.435 15.143 2.982 3.016 + 14.817 3.008 1.650 12.602 8.209 -0.968 + 10.285 8.306 -1.659 10.256 4.105 -2.193 + 8.744 4.571 -3.405 7.497 4.379 -5.429 + 3.340 4.859 -5.056 5.887 5.978 -1.910 + 15.207 2.606 -1.054 16.159 4.068 -1.300 + 17.529 4.630 0.551 16.606 3.559 4.422 + 14.515 2.546 3.691 13.944 2.586 1.333 + 2.153 5.803 -3.060 6.186 3.623 -7.431 + -8.701 -1.220 -5.113 -7.921 -1.477 -4.621 + -8.875 -1.962 -5.692 -8.701 -1.220 -2.011 + -8.335 -1.836 -2.645 -8.343 -1.500 -1.169 + -8.701 -1.220 1.091 -8.866 -0.818 1.944 + -9.502 -1.059 0.592 -8.701 1.882 -8.215 + -8.761 2.505 -7.491 -7.944 1.338 -8.002 + -8.701 1.882 -5.113 -9.001 2.598 -5.674 + -8.343 1.235 -5.720 -8.701 1.882 -2.011 + -8.297 1.783 -1.149 -8.312 1.186 -2.540 + -8.701 1.882 1.091 -9.140 2.466 1.709 + -8.290 1.216 1.641 -8.701 1.882 4.193 + -8.326 1.514 3.394 -9.419 2.436 3.888 + -8.701 4.984 -8.215 -9.434 4.372 -8.288 + -9.030 5.798 -8.595 -8.701 4.984 -5.113 + -8.017 4.628 -5.679 -8.276 5.702 -4.645 + -8.701 4.984 -2.011 -8.862 5.851 -1.640 + -9.536 4.735 -2.408 -8.701 4.984 1.091 + -9.081 4.201 0.693 -8.183 5.381 0.391 + -8.701 4.984 4.193 -8.264 4.729 5.005 + -9.593 5.208 4.460 -8.701 8.086 -8.215 + -9.544 7.972 -8.655 -8.082 7.590 -8.750 + -8.701 8.086 -5.113 -9.056 8.553 -5.869 + -7.798 8.394 -5.042 -8.701 8.086 -2.011 + -8.106 8.343 -2.715 -8.594 8.765 -1.346 + -8.701 8.086 1.091 -8.313 7.556 0.395 + -9.641 8.073 0.907 -8.701 8.086 4.193 + -8.070 8.657 3.756 -8.398 7.199 4.000 + -8.701 11.188 -5.113 -7.987 11.816 -5.216 + -9.366 11.661 -4.612 -8.701 11.188 -2.011 + -8.853 10.967 -1.092 -9.578 11.254 -2.389 + -8.701 11.188 1.091 -8.024 10.557 1.333 + -9.320 10.685 0.562 -5.599 -7.424 -2.011 + -4.994 -6.732 -2.275 -5.934 -7.778 -2.835 + -5.599 -4.322 -8.215 -5.074 -4.723 -7.523 + -5.205 -4.637 -9.028 -5.599 -4.322 -5.113 + -6.116 -3.946 -4.400 -6.064 -4.062 -5.908 + -5.599 -4.322 -2.011 -5.032 -4.807 -1.412 + -4.998 -3.799 -2.540 -5.599 -4.322 1.091 + -5.397 -3.708 0.386 -6.270 -4.898 0.723 + -5.599 -4.322 4.193 -4.827 -4.358 4.757 + -6.065 -3.535 4.474 -5.599 -1.220 -11.317 + -6.199 -1.901 -11.014 -6.073 -0.401 -11.173 + -5.599 -1.220 -8.215 -5.765 -1.136 -7.276 + -5.314 -2.126 -8.329 -5.599 -1.220 -5.113 + -6.452 -0.889 -5.395 -5.806 -1.938 -4.515 + -5.599 -1.220 -2.011 -5.648 -0.408 -1.507 + -6.133 -1.053 -2.787 -5.599 -1.220 1.091 + -5.246 -1.931 1.626 -5.162 -1.317 0.246 + -5.599 -1.220 4.193 -5.055 -1.920 3.833 + -5.029 -0.769 4.815 -5.599 -1.220 7.295 + -5.791 -1.920 6.672 -4.941 -1.594 7.880 + -5.599 1.882 -11.317 -5.292 2.629 -10.805 + -5.516 2.165 -12.228 -5.599 1.882 -8.215 + -5.766 1.300 -7.474 -6.469 2.155 -8.506 + -5.599 1.882 -5.113 -6.203 2.449 -4.633 + -4.737 2.269 -4.964 -5.599 1.882 -2.011 + -5.584 1.179 -1.362 -4.699 1.931 -2.333 + -5.599 1.882 1.091 -6.090 1.445 0.395 + -6.131 2.644 1.318 -5.599 1.882 4.193 + -5.011 2.327 3.584 -6.423 1.797 3.713 + -5.599 1.882 7.295 -5.865 2.437 6.562 + -6.208 1.144 7.270 -5.599 4.984 -14.419 + -4.919 4.520 -13.932 -5.767 5.773 -13.905 + -5.599 4.984 -11.317 -6.037 5.824 -11.181 + -5.685 4.819 -12.256 -5.599 4.984 -8.215 + -5.559 5.916 -8.428 -5.972 4.955 -7.334 + -5.599 4.984 -5.113 -6.331 4.921 -4.500 + -5.387 5.917 -5.138 -5.599 4.984 -2.011 + -5.033 4.229 -2.167 -6.484 4.619 -1.984 + -5.599 4.984 1.091 -5.962 5.699 1.613 + -5.794 4.195 1.597 -5.599 4.984 4.193 + -5.606 4.148 4.660 -4.981 4.853 3.475 + -5.599 4.984 7.295 -5.197 5.637 6.723 + -4.894 4.712 7.882 -5.599 4.984 10.397 + -5.309 4.664 9.543 -5.139 4.432 11.030 + -5.599 8.086 -11.317 -6.407 7.966 -11.816 + -5.122 7.265 -11.432 -5.599 8.086 -8.215 + -5.785 7.147 -8.197 -6.124 8.419 -8.943 + -5.599 8.086 -5.113 -6.422 8.314 -5.545 + -5.419 7.191 -5.398 -5.599 8.086 -2.011 + -5.939 8.782 -1.449 -6.321 7.462 -2.083 + -5.599 8.086 1.091 -5.410 8.879 1.593 + -5.417 8.328 0.183 -5.599 8.086 4.193 + -4.923 7.544 3.788 -6.424 7.679 3.928 + -5.599 8.086 7.295 -6.012 7.787 6.485 + -5.970 8.955 7.447 -5.599 11.188 -11.317 + -6.313 10.856 -11.862 -5.125 10.405 -11.040 + -5.599 11.188 -8.215 -6.106 11.293 -7.410 + -6.189 11.481 -8.909 -5.599 11.188 -5.113 + -6.189 10.751 -5.727 -5.083 10.479 -4.731 + -5.599 11.188 -2.011 -5.022 10.586 -2.480 + -6.481 10.865 -2.193 -5.599 11.188 1.091 + -6.429 10.956 1.508 -5.492 12.121 1.275 + -5.599 11.188 4.193 -5.107 11.984 3.992 + -5.566 11.120 5.147 -5.599 11.188 7.295 + -5.171 11.873 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3390 13 3389 3391 13 3390 3391 14 3392 3393 13 + 3392 3394 13 3393 3394 14 3395 3396 13 3395 3397 13 3396 3397 14 + 14 = No. of bond codes. Parameters: + 1 980.000 1.3350 + 2 674.000 1.4490 + 3 800.000 1.4900 + 4 1140.000 1.2290 + 5 938.000 1.4000 + 6 734.000 1.0800 + 7 720.000 1.4040 + 8 868.000 1.0100 + 9 1312.000 1.2500 + 10 634.000 1.5100 + 11 680.000 1.0900 + 12 966.000 1.3390 + 13 1106.000 0.9570 + 14 0.000 1.5183 + 1196 79 = No. of angles, no. of solute angles. i - j - k - icode: (3 per line) + 2 1 22 1 2 1 25 2 1 2 3 3 + 1 2 24 4 22 1 25 2 1 22 4 3 + 1 22 23 4 1 25 26 5 1 25 39 6 + 1 25 40 6 3 2 24 7 2 3 4 8 + 2 3 8 8 4 3 8 9 3 4 5 9 + 3 4 22 8 3 8 7 9 3 8 34 10 + 5 4 22 8 4 5 6 9 4 5 32 10 + 4 22 23 7 6 5 32 10 5 6 7 9 + 5 6 33 10 7 6 33 10 6 7 8 9 + 6 7 9 8 8 7 9 8 7 8 34 10 + 7 9 10 7 7 9 11 3 10 9 11 4 + 9 11 12 11 9 11 35 12 12 11 35 13 + 11 12 13 14 11 12 17 14 13 12 17 9 + 12 13 14 9 12 13 36 10 12 17 16 9 + 12 17 38 10 14 13 36 10 13 14 15 9 + 13 14 20 8 15 14 20 8 14 15 16 9 + 14 15 37 10 14 20 21 7 14 20 46 7 + 16 15 37 10 15 16 17 9 15 16 18 8 + 17 16 18 8 16 17 38 10 16 18 19 7 + 16 18 45 7 19 18 45 15 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1935 1934 1936 21 1938 1937 1939 21 1941 1940 1942 21 + 1944 1943 1945 21 1947 1946 1948 21 1950 1949 1951 21 + 1953 1952 1954 21 1956 1955 1957 21 1959 1958 1960 21 + 1962 1961 1963 21 1965 1964 1966 21 1968 1967 1969 21 + 1971 1970 1972 21 1974 1973 1975 21 1977 1976 1978 21 + 1980 1979 1981 21 1983 1982 1984 21 1986 1985 1987 21 + 1989 1988 1990 21 1992 1991 1993 21 1995 1994 1996 21 + 1998 1997 1999 21 2001 2000 2002 21 2004 2003 2005 21 + 2007 2006 2008 21 2010 2009 2011 21 2013 2012 2014 21 + 2016 2015 2017 21 2019 2018 2020 21 2022 2021 2023 21 + 2025 2024 2026 21 2028 2027 2029 21 2031 2030 2032 21 + 2034 2033 2035 21 2037 2036 2038 21 2040 2039 2041 21 + 2043 2042 2044 21 2046 2045 2047 21 2049 2048 2050 21 + 2052 2051 2053 21 2055 2054 2056 21 2058 2057 2059 21 + 2061 2060 2062 21 2064 2063 2065 21 2067 2066 2068 21 + 2070 2069 2071 21 2073 2072 2074 21 2076 2075 2077 21 + 2079 2078 2080 21 2082 2081 2083 21 2085 2084 2086 21 + 2088 2087 2089 21 2091 2090 2092 21 2094 2093 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2256 2255 2257 21 + 2259 2258 2260 21 2262 2261 2263 21 2265 2264 2266 21 + 2268 2267 2269 21 2271 2270 2272 21 2274 2273 2275 21 + 2277 2276 2278 21 2280 2279 2281 21 2283 2282 2284 21 + 2286 2285 2287 21 2289 2288 2290 21 2292 2291 2293 21 + 2295 2294 2296 21 2298 2297 2299 21 2301 2300 2302 21 + 2304 2303 2305 21 2307 2306 2308 21 2310 2309 2311 21 + 2313 2312 2314 21 2316 2315 2317 21 2319 2318 2320 21 + 2322 2321 2323 21 2325 2324 2326 21 2328 2327 2329 21 + 2331 2330 2332 21 2334 2333 2335 21 2337 2336 2338 21 + 2340 2339 2341 21 2343 2342 2344 21 2346 2345 2347 21 + 2349 2348 2350 21 2352 2351 2353 21 2355 2354 2356 21 + 2358 2357 2359 21 2361 2360 2362 21 2364 2363 2365 21 + 2367 2366 2368 21 2370 2369 2371 21 2373 2372 2374 21 + 2376 2375 2377 21 2379 2378 2380 21 2382 2381 2383 21 + 2385 2384 2386 21 2388 2387 2389 21 2391 2390 2392 21 + 2394 2393 2395 21 2397 2396 2398 21 2400 2399 2401 21 + 2403 2402 2404 21 2406 2405 2407 21 2409 2408 2410 21 + 2412 2411 2413 21 2415 2414 2416 21 2418 2417 2419 21 + 2421 2420 2422 21 2424 2423 2425 21 2427 2426 2428 21 + 2430 2429 2431 21 2433 2432 2434 21 2436 2435 2437 21 + 2439 2438 2440 21 2442 2441 2443 21 2445 2444 2446 21 + 2448 2447 2449 21 2451 2450 2452 21 2454 2453 2455 21 + 2457 2456 2458 21 2460 2459 2461 21 2463 2462 2464 21 + 2466 2465 2467 21 2469 2468 2470 21 2472 2471 2473 21 + 2475 2474 2476 21 2478 2477 2479 21 2481 2480 2482 21 + 2484 2483 2485 21 2487 2486 2488 21 2490 2489 2491 21 + 2493 2492 2494 21 2496 2495 2497 21 2499 2498 2500 21 + 2502 2501 2503 21 2505 2504 2506 21 2508 2507 2509 21 + 2511 2510 2512 21 2514 2513 2515 21 2517 2516 2518 21 + 2520 2519 2521 21 2523 2522 2524 21 2526 2525 2527 21 + 2529 2528 2530 21 2532 2531 2533 21 2535 2534 2536 21 + 2538 2537 2539 21 2541 2540 2542 21 2544 2543 2545 21 + 2547 2546 2548 21 2550 2549 2551 21 2553 2552 2554 21 + 2556 2555 2557 21 2559 2558 2560 21 2562 2561 2563 21 + 2565 2564 2566 21 2568 2567 2569 21 2571 2570 2572 21 + 2574 2573 2575 21 2577 2576 2578 21 2580 2579 2581 21 + 2583 2582 2584 21 2586 2585 2587 21 2589 2588 2590 21 + 2592 2591 2593 21 2595 2594 2596 21 2598 2597 2599 21 + 2601 2600 2602 21 2604 2603 2605 21 2607 2606 2608 21 + 2610 2609 2611 21 2613 2612 2614 21 2616 2615 2617 21 + 2619 2618 2620 21 2622 2621 2623 21 2625 2624 2626 21 + 2628 2627 2629 21 2631 2630 2632 21 2634 2633 2635 21 + 2637 2636 2638 21 2640 2639 2641 21 2643 2642 2644 21 + 2646 2645 2647 21 2649 2648 2650 21 2652 2651 2653 21 + 2655 2654 2656 21 2658 2657 2659 21 2661 2660 2662 21 + 2664 2663 2665 21 2667 2666 2668 21 2670 2669 2671 21 + 2673 2672 2674 21 2676 2675 2677 21 2679 2678 2680 21 + 2682 2681 2683 21 2685 2684 2686 21 2688 2687 2689 21 + 2691 2690 2692 21 2694 2693 2695 21 2697 2696 2698 21 + 2700 2699 2701 21 2703 2702 2704 21 2706 2705 2707 21 + 2709 2708 2710 21 2712 2711 2713 21 2715 2714 2716 21 + 2718 2717 2719 21 2721 2720 2722 21 2724 2723 2725 21 + 2727 2726 2728 21 2730 2729 2731 21 2733 2732 2734 21 + 2736 2735 2737 21 2739 2738 2740 21 2742 2741 2743 21 + 2745 2744 2746 21 2748 2747 2749 21 2751 2750 2752 21 + 2754 2753 2755 21 2757 2756 2758 21 2760 2759 2761 21 + 2763 2762 2764 21 2766 2765 2767 21 2769 2768 2770 21 + 2772 2771 2773 21 2775 2774 2776 21 2778 2777 2779 21 + 2781 2780 2782 21 2784 2783 2785 21 2787 2786 2788 21 + 2790 2789 2791 21 2793 2792 2794 21 2796 2795 2797 21 + 2799 2798 2800 21 2802 2801 2803 21 2805 2804 2806 21 + 2808 2807 2809 21 2811 2810 2812 21 2814 2813 2815 21 + 2817 2816 2818 21 2820 2819 2821 21 2823 2822 2824 21 + 2826 2825 2827 21 2829 2828 2830 21 2832 2831 2833 21 + 2835 2834 2836 21 2838 2837 2839 21 2841 2840 2842 21 + 2844 2843 2845 21 2847 2846 2848 21 2850 2849 2851 21 + 2853 2852 2854 21 2856 2855 2857 21 2859 2858 2860 21 + 2862 2861 2863 21 2865 2864 2866 21 2868 2867 2869 21 + 2871 2870 2872 21 2874 2873 2875 21 2877 2876 2878 21 + 2880 2879 2881 21 2883 2882 2884 21 2886 2885 2887 21 + 2889 2888 2890 21 2892 2891 2893 21 2895 2894 2896 21 + 2898 2897 2899 21 2901 2900 2902 21 2904 2903 2905 21 + 2907 2906 2908 21 2910 2909 2911 21 2913 2912 2914 21 + 2916 2915 2917 21 2919 2918 2920 21 2922 2921 2923 21 + 2925 2924 2926 21 2928 2927 2929 21 2931 2930 2932 21 + 2934 2933 2935 21 2937 2936 2938 21 2940 2939 2941 21 + 2943 2942 2944 21 2946 2945 2947 21 2949 2948 2950 21 + 2952 2951 2953 21 2955 2954 2956 21 2958 2957 2959 21 + 2961 2960 2962 21 2964 2963 2965 21 2967 2966 2968 21 + 2970 2969 2971 21 2973 2972 2974 21 2976 2975 2977 21 + 2979 2978 2980 21 2982 2981 2983 21 2985 2984 2986 21 + 2988 2987 2989 21 2991 2990 2992 21 2994 2993 2995 21 + 2997 2996 2998 21 3000 2999 3001 21 3003 3002 3004 21 + 3006 3005 3007 21 3009 3008 3010 21 3012 3011 3013 21 + 3015 3014 3016 21 3018 3017 3019 21 3021 3020 3022 21 + 3024 3023 3025 21 3027 3026 3028 21 3030 3029 3031 21 + 3033 3032 3034 21 3036 3035 3037 21 3039 3038 3040 21 + 3042 3041 3043 21 3045 3044 3046 21 3048 3047 3049 21 + 3051 3050 3052 21 3054 3053 3055 21 3057 3056 3058 21 + 3060 3059 3061 21 3063 3062 3064 21 3066 3065 3067 21 + 3069 3068 3070 21 3072 3071 3073 21 3075 3074 3076 21 + 3078 3077 3079 21 3081 3080 3082 21 3084 3083 3085 21 + 3087 3086 3088 21 3090 3089 3091 21 3093 3092 3094 21 + 3096 3095 3097 21 3099 3098 3100 21 3102 3101 3103 21 + 3105 3104 3106 21 3108 3107 3109 21 3111 3110 3112 21 + 3114 3113 3115 21 3117 3116 3118 21 3120 3119 3121 21 + 3123 3122 3124 21 3126 3125 3127 21 3129 3128 3130 21 + 3132 3131 3133 21 3135 3134 3136 21 3138 3137 3139 21 + 3141 3140 3142 21 3144 3143 3145 21 3147 3146 3148 21 + 3150 3149 3151 21 3153 3152 3154 21 3156 3155 3157 21 + 3159 3158 3160 21 3162 3161 3163 21 3165 3164 3166 21 + 3168 3167 3169 21 3171 3170 3172 21 3174 3173 3175 21 + 3177 3176 3178 21 3180 3179 3181 21 3183 3182 3184 21 + 3186 3185 3187 21 3189 3188 3190 21 3192 3191 3193 21 + 3195 3194 3196 21 3198 3197 3199 21 3201 3200 3202 21 + 3204 3203 3205 21 3207 3206 3208 21 3210 3209 3211 21 + 3213 3212 3214 21 3216 3215 3217 21 3219 3218 3220 21 + 3222 3221 3223 21 3225 3224 3226 21 3228 3227 3229 21 + 3231 3230 3232 21 3234 3233 3235 21 3237 3236 3238 21 + 3240 3239 3241 21 3243 3242 3244 21 3246 3245 3247 21 + 3249 3248 3250 21 3252 3251 3253 21 3255 3254 3256 21 + 3258 3257 3259 21 3261 3260 3262 21 3264 3263 3265 21 + 3267 3266 3268 21 3270 3269 3271 21 3273 3272 3274 21 + 3276 3275 3277 21 3279 3278 3280 21 3282 3281 3283 21 + 3285 3284 3286 21 3288 3287 3289 21 3291 3290 3292 21 + 3294 3293 3295 21 3297 3296 3298 21 3300 3299 3301 21 + 3303 3302 3304 21 3306 3305 3307 21 3309 3308 3310 21 + 3312 3311 3313 21 3315 3314 3316 21 3318 3317 3319 21 + 3321 3320 3322 21 3324 3323 3325 21 3327 3326 3328 21 + 3330 3329 3331 21 3333 3332 3334 21 3336 3335 3337 21 + 3339 3338 3340 21 3342 3341 3343 21 3345 3344 3346 21 + 3348 3347 3349 21 3351 3350 3352 21 3354 3353 3355 21 + 3357 3356 3358 21 3360 3359 3361 21 3363 3362 3364 21 + 3366 3365 3367 21 3369 3368 3370 21 3372 3371 3373 21 + 3375 3374 3376 21 3378 3377 3379 21 3381 3380 3382 21 + 3384 3383 3385 21 3387 3386 3388 21 3390 3389 3391 21 + 3393 3392 3394 21 3396 3395 3397 21 + 21 = No. of angle codes. Parameters: + 1 140.000 121.374 0.000 0.00000 + 2 100.000 121.900 0.000 0.00000 + 3 150.000 113.921 0.000 0.00000 + 4 160.000 122.900 0.000 0.00000 + 5 150.000 111.964 0.000 0.00000 + 6 70.000 109.500 0.000 0.00000 + 7 160.000 120.400 0.000 0.00000 + 8 170.000 120.000 0.000 0.00000 + 9 126.000 120.000 0.000 0.00000 + 10 70.000 120.000 0.000 0.00000 + 11 130.000 121.965 0.000 0.00000 + 12 70.000 119.800 0.000 0.00000 + 13 90.000 118.236 0.000 0.00000 + 14 140.000 119.019 0.000 0.00000 + 15 160.000 126.000 0.000 0.00000 + 16 140.000 120.000 0.000 0.00000 + 17 66.000 107.800 0.000 0.00000 + 18 140.000 124.000 0.000 0.00000 + 19 70.000 116.000 0.000 0.00000 + 20 140.000 117.000 0.000 0.00000 + 21 200.000 104.520 0.000 0.00000 + 348 348 = No. of torsions, solute torsions. i - j - k - l - icode: (2 per line) + 22 1 2 3 1 22 1 2 3 2 + 22 1 2 3 3 22 1 2 24 1 + 22 1 2 24 4 22 1 2 24 3 + 25 1 2 3 5 25 1 2 3 6 + 25 1 2 3 3 25 1 2 24 1 + 25 1 2 24 7 25 1 2 24 3 + 2 1 22 4 1 2 1 22 4 2 + 2 1 22 4 3 2 1 22 23 1 + 2 1 22 23 4 2 1 22 23 3 + 25 1 22 4 5 25 1 22 4 6 + 25 1 22 4 3 25 1 22 23 1 + 25 1 22 23 7 25 1 22 23 3 + 2 1 25 26 8 2 1 25 26 9 + 2 1 25 26 10 2 1 25 39 1 + 2 1 25 39 11 2 1 25 39 3 + 2 1 25 40 1 2 1 25 40 11 + 2 1 25 40 3 22 1 25 26 8 + 22 1 25 26 9 22 1 25 26 10 + 22 1 25 39 1 22 1 25 39 11 + 22 1 25 39 3 22 1 25 40 1 + 22 1 25 40 11 22 1 25 40 3 + 1 2 3 4 12 1 2 3 4 13 + 1 2 3 4 14 1 2 3 8 12 + 1 2 3 8 13 1 2 3 8 14 + 24 2 3 4 1 24 2 3 4 15 + 24 2 3 4 3 24 2 3 8 1 + 24 2 3 8 15 24 2 3 8 3 + 2 3 4 5 1 2 3 4 5 16 + 2 3 4 5 3 2 3 4 22 1 + 2 3 4 22 16 2 3 4 22 3 + 8 3 4 5 1 8 3 4 5 16 + 8 3 4 5 3 8 3 4 22 1 + 8 3 4 22 16 8 3 4 22 3 + 2 3 8 7 1 2 3 8 7 16 + 2 3 8 7 3 2 3 8 34 1 + 2 3 8 34 16 2 3 8 34 3 + 4 3 8 7 1 4 3 8 7 16 + 4 3 8 7 3 4 3 8 34 1 + 4 3 8 34 16 4 3 8 34 3 + 3 4 5 6 1 3 4 5 6 16 + 3 4 5 6 3 3 4 5 32 1 + 3 4 5 32 16 3 4 5 32 3 + 22 4 5 6 1 22 4 5 6 16 + 22 4 5 6 3 22 4 5 32 1 + 22 4 5 32 16 22 4 5 32 3 + 3 4 22 1 12 3 4 22 1 13 + 3 4 22 1 14 3 4 22 23 1 + 3 4 22 23 15 3 4 22 23 3 + 5 4 22 1 12 5 4 22 1 13 + 5 4 22 1 14 5 4 22 23 1 + 5 4 22 23 15 5 4 22 23 3 + 4 5 6 7 1 4 5 6 7 16 + 4 5 6 7 3 4 5 6 33 1 + 4 5 6 33 16 4 5 6 33 3 + 32 5 6 7 1 32 5 6 7 16 + 32 5 6 7 3 32 5 6 33 1 + 32 5 6 33 16 32 5 6 33 3 + 5 6 7 8 1 5 6 7 8 16 + 5 6 7 8 3 5 6 7 9 1 + 5 6 7 9 16 5 6 7 9 3 + 33 6 7 8 1 33 6 7 8 16 + 33 6 7 8 3 33 6 7 9 1 + 33 6 7 9 16 33 6 7 9 3 + 6 7 8 3 1 6 7 8 3 16 + 6 7 8 3 3 6 7 8 34 1 + 6 7 8 34 16 6 7 8 34 3 + 9 7 8 3 1 9 7 8 3 16 + 9 7 8 3 3 9 7 8 34 1 + 9 7 8 34 16 9 7 8 34 3 + 6 7 9 10 1 6 7 9 10 15 + 6 7 9 10 3 6 7 9 11 12 + 6 7 9 11 13 6 7 9 11 14 + 8 7 9 10 1 8 7 9 10 15 + 8 7 9 10 3 8 7 9 11 12 + 8 7 9 11 13 8 7 9 11 14 + 7 9 11 12 17 7 9 11 12 18 + 7 9 11 12 3 7 9 11 35 1 + 7 9 11 35 19 7 9 11 35 3 + 10 9 11 12 1 10 9 11 12 20 + 10 9 11 12 3 10 9 11 35 1 + 10 9 11 35 2 10 9 11 35 3 + 9 11 12 13 21 9 11 12 13 22 + 9 11 12 13 3 9 11 12 17 21 + 9 11 12 17 22 9 11 12 17 3 + 35 11 12 13 1 35 11 12 13 23 + 35 11 12 13 3 35 11 12 17 1 + 35 11 12 17 23 35 11 12 17 3 + 11 12 13 14 1 11 12 13 14 16 + 11 12 13 14 3 11 12 13 36 1 + 11 12 13 36 16 11 12 13 36 3 + 17 12 13 14 1 17 12 13 14 16 + 17 12 13 14 3 17 12 13 36 1 + 17 12 13 36 16 17 12 13 36 3 + 11 12 17 16 1 11 12 17 16 16 + 11 12 17 16 3 11 12 17 38 1 + 11 12 17 38 16 11 12 17 38 3 + 13 12 17 16 1 13 12 17 16 16 + 13 12 17 16 3 13 12 17 38 1 + 13 12 17 38 16 13 12 17 38 3 + 12 13 14 15 1 12 13 14 15 16 + 12 13 14 15 3 12 13 14 20 1 + 12 13 14 20 16 12 13 14 20 3 + 36 13 14 15 1 36 13 14 15 16 + 36 13 14 15 3 36 13 14 20 1 + 36 13 14 20 16 36 13 14 20 3 + 13 14 15 16 1 13 14 15 16 16 + 13 14 15 16 3 13 14 15 37 1 + 13 14 15 37 16 13 14 15 37 3 + 20 14 15 16 1 20 14 15 16 16 + 20 14 15 16 3 20 14 15 37 1 + 20 14 15 37 16 20 14 15 37 3 + 13 14 20 21 1 13 14 20 21 15 + 13 14 20 21 3 13 14 20 46 1 + 13 14 20 46 15 13 14 20 46 3 + 15 14 20 21 1 15 14 20 21 15 + 15 14 20 21 3 15 14 20 46 1 + 15 14 20 46 15 15 14 20 46 3 + 14 15 16 17 1 14 15 16 17 16 + 14 15 16 17 3 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26 31 30 3 25 26 31 44 1 + 25 26 31 44 16 25 26 31 44 3 + 27 26 31 30 1 27 26 31 30 16 + 27 26 31 30 3 27 26 31 44 1 + 27 26 31 44 16 27 26 31 44 3 + 26 27 28 29 1 26 27 28 29 16 + 26 27 28 29 3 41 27 28 29 1 + 41 27 28 29 16 41 27 28 29 3 + 27 28 29 30 1 27 28 29 30 16 + 27 28 29 30 3 27 28 29 42 1 + 27 28 29 42 16 27 28 29 42 3 + 28 29 30 31 1 28 29 30 31 16 + 28 29 30 31 3 28 29 30 43 1 + 28 29 30 43 16 28 29 30 43 3 + 42 29 30 31 1 42 29 30 31 16 + 42 29 30 31 3 42 29 30 43 1 + 42 29 30 43 16 42 29 30 43 3 + 29 30 31 26 1 29 30 31 26 16 + 29 30 31 26 3 29 30 31 44 1 + 29 30 31 44 16 29 30 31 44 3 + 43 30 31 26 1 43 30 31 26 16 + 43 30 31 26 3 43 30 31 44 1 + 43 30 31 44 16 43 30 31 44 3 + 26 = No. of torsion codes. Parameters: + 1 0.000 -1.000 0.000 1 + 2 2.450 -2.000 180.000 1 + 3 0.000 3.000 0.000 1 + 4 2.223 -2.000 180.000 1 + 5 1.498 -1.000 0.000 1 + 6 1.540 -2.000 180.000 1 + 7 3.045 -2.000 180.000 1 + 8 -4.780 -1.000 0.000 1 + 9 1.513 -2.000 180.000 1 + 10 -0.241 3.000 0.000 1 + 11 0.000 -2.000 180.000 1 + 12 0.757 -1.000 0.000 1 + 13 0.346 -2.000 180.000 1 + 14 0.330 3.000 0.000 1 + 15 1.050 -2.000 180.000 1 + 16 3.625 -2.000 180.000 1 + 17 0.760 -1.000 0.000 1 + 18 4.116 -2.000 180.000 1 + 19 2.567 -2.000 180.000 1 + 20 0.040 -2.000 180.000 1 + 21 1.001 -1.000 0.000 1 + 22 0.851 -2.000 180.000 1 + 23 0.978 -2.000 180.000 1 + 24 -0.245 -1.000 0.000 1 + 25 0.483 -2.000 180.000 1 + 26 0.089 3.000 0.000 1 + 24 24 = No. of impropers, solute impr. i - j - k - l - icode: (2 per line) + 25 1 2 22 1 1 2 3 24 2 + 4 3 8 2 3 5 4 22 3 4 + 6 5 32 4 5 7 6 33 5 6 + 8 7 9 6 7 7 8 34 3 8 + 7 9 11 10 9 35 11 9 12 10 + 13 12 17 11 11 14 13 36 12 12 + 15 14 20 13 13 16 15 37 14 14 + 17 16 18 15 15 16 17 38 12 16 + 45 18 16 19 17 46 20 14 21 18 + 1 22 4 23 19 27 26 31 25 20 + 28 27 41 26 21 30 29 42 28 22 + 31 30 43 29 23 30 31 44 26 24 + 24 2 = No. of improper codes, type (1=harmonic,2=periodic). 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12.010 12.010 12.010 1.010 1.010 + 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 1.010 + 1.010 16.000 16.000 +sqrt (Aii) normal: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 37.00 971.75 + 1802.24 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 1802.24 + 616.44 971.75 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 + 1802.24 616.44 1802.24 616.44 1802.24 616.44 616.44 944.52 + 1059.13 1059.13 971.75 1059.13 1059.13 1059.13 69.58 69.58 + 69.58 0.01 69.58 69.58 69.58 84.57 84.57 69.58 + 69.58 69.58 69.58 616.44 616.44 +sqrt (Bii) normal: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 8.32 28.31 + 34.18 23.67 23.67 23.67 23.67 23.67 23.67 34.18 + 23.77 28.31 23.67 23.67 23.67 23.67 23.67 23.67 + 34.18 23.77 34.18 23.77 34.18 23.77 23.77 22.03 + 23.67 23.67 28.31 23.67 23.67 23.67 4.91 4.91 + 4.91 0.04 4.91 4.91 4.91 5.41 5.41 4.91 + 4.91 4.91 4.91 23.77 23.77 +sqrt (Aii) polar: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 0.00 971.75 + 1802.24 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 1802.24 + 616.44 971.75 1059.13 1059.13 1059.13 1059.13 1059.13 1059.13 + 1802.24 616.44 1802.24 616.44 1802.24 616.44 616.44 944.52 + 1059.13 1059.13 971.75 1059.13 1059.13 1059.13 69.58 69.58 + 69.58 0.01 69.58 69.58 69.58 84.57 84.57 69.58 + 69.58 69.58 69.58 616.44 616.44 +sqrt (Bii) polar: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 8.32 28.31 + 34.18 23.67 23.67 23.67 23.67 23.67 23.67 34.18 + 23.77 28.31 23.67 23.67 23.67 23.67 23.67 23.67 + 34.18 23.77 34.18 23.77 34.18 23.77 23.77 22.03 + 23.67 23.67 28.31 23.67 23.67 23.67 4.91 4.91 + 4.91 0.04 4.91 4.91 4.91 5.41 5.41 4.91 + 4.91 4.91 4.91 23.77 23.77 +sqrt (Aii) 1-4: + 0.00 0.00 49.20 59.80 59.80 59.80 0.00 0.00 + 0.00 0.00 1274.38 1274.38 1274.38 748.92 780.35 748.92 + 748.92 748.92 748.92 667.88 667.88 748.92 748.92 748.92 + 687.13 687.13 687.13 687.13 687.13 435.89 435.89 537.86 + 488.17 539.45 435.89 435.89 435.89 425.08 1415.32 1415.32 + 687.13 687.13 753.05 186.75 1730.85 2488.13 26.16 687.13 + 1274.38 748.92 748.92 748.92 748.92 748.92 748.92 1274.38 + 435.89 687.13 748.92 748.92 748.92 748.92 748.92 748.92 + 1274.38 435.89 1274.38 435.89 1274.38 435.89 435.89 667.88 + 748.92 748.92 687.13 748.92 748.92 748.92 49.20 49.20 + 49.20 0.00 49.20 49.20 49.20 59.80 59.80 49.20 + 49.20 49.20 49.20 435.89 435.89 +sqrt (Bii) 1-4: + 0.00 0.00 3.47 3.83 3.83 3.83 0.00 0.00 + 0.00 0.00 24.17 24.17 24.17 16.74 17.44 16.74 + 16.74 16.74 16.74 15.58 15.58 16.74 16.74 16.74 + 20.02 20.02 20.02 20.02 20.02 16.81 16.81 17.71 + 16.87 17.25 16.81 16.81 16.81 15.74 31.64 31.64 + 20.02 20.02 20.96 13.31 33.09 41.95 5.88 20.02 + 24.17 16.74 16.74 16.74 16.74 16.74 16.74 24.17 + 16.81 20.02 16.74 16.74 16.74 16.74 16.74 16.74 + 24.17 16.81 24.17 16.81 24.17 16.81 16.81 15.58 + 16.74 16.74 20.02 16.74 16.74 16.74 3.47 3.47 + 3.47 0.03 3.47 3.47 3.47 3.83 3.83 3.47 + 3.47 3.47 3.47 16.81 16.81 + 0 = No. of type-2 vdW interactions. pairs: + 92 = No. of 1-4 neighbours. nborlist (range=max_nbr_range): +01110010000000000000000000110100000000000000110010001001000000000000110100000100 +00000000000000110000001100000000000001000000000011000000000010000000000000100000 +00000000000000101100000000001010000000010001000100000000000000011010000000000000 +00000000010010100000000000000000001001001010000000000000000000100001000000000000 +01011001100000000000000000000000010100000000000000101000001000000000000000000000 +01000000000000000111000000000000000000000001100000000000000000000000000000000000 +00000000001100000000000000000000000000000000001010000010000001100000000100000000 +00000000000000010000000000000000000000000010100000000001001000000001000000000000 +01000000000010000000011010100000000001000000000001000000000000000000000100100000 +00000000000000000000000000000000000001111000000000000001000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000100000000000000 +00000000001000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000 + 15 = No. of long 1-4 nbrs (>max_nbr_range). pairlist: + 2 39 + 2 40 + 2 34 + 4 34 + 3 32 + 4 33 + 6 34 + 7 35 + 11 38 + 13 46 + 15 46 + 15 45 + 17 45 + 1 27 + 1 31 + 4578 = No. of exclusions. exclusion list (range=max_nbr_range): +11100000000000000000111111100010000000000000101100110110000000000000101000011010 +00000000000011000000110000000000000010000000011100000000000000000000001111000000 +00000000000000010000000000000000000000001110000000000000000000000100000000000000 +00000000001100010000000000000000010110110000000000000000011011010010000000000000 +00100110001100000000000000110011101000000000000000010001110000000000000000011000 +10000000000000000000100001000000000000000000000000000000000000000000000000010000 +00000000000000000000000000000000000000000000110100000000000000000000000000000000 +00000000000000000000000000000000000000001100010000000110000000000110110000000111 +00100000001101000000000100000000000110000000000110000000000011000000000011000000 +00000100000000001110000000000000000000000110000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000001000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000 + 18 = No. of long exclusions (>max_nbr_range). pairlist: + 5 32 + 6 33 + 8 34 + 18 45 + 20 46 + 1 39 + 1 40 + 3 34 + 4 32 + 6 32 + 5 33 + 7 33 + 7 34 + 9 35 + 12 38 + 14 46 + 16 45 + 19 45 + 1118 1 = No. of residues, No of solute residues. start atoms: + 1 47 50 53 56 59 62 65 68 71 74 77 80 + 83 86 89 92 95 98 101 104 107 110 113 116 119 + 122 125 128 131 134 137 140 143 146 149 152 155 158 + 161 164 167 170 173 176 179 182 185 188 191 194 197 + 200 203 206 209 212 215 218 221 224 227 230 233 236 + 239 242 245 248 251 254 257 260 263 266 269 272 275 + 278 281 284 287 290 293 296 299 302 305 308 311 314 + 317 320 323 326 329 332 335 338 341 344 347 350 353 + 356 359 362 365 368 371 374 377 380 383 386 389 392 + 395 398 401 404 407 410 413 416 419 422 425 428 431 + 434 437 440 443 446 449 452 455 458 461 464 467 470 + 473 476 479 482 485 488 491 494 497 500 503 506 509 + 512 515 518 521 524 527 530 533 536 539 542 545 548 + 551 554 557 560 563 566 569 572 575 578 581 584 587 + 590 593 596 599 602 605 608 611 614 617 620 623 626 + 629 632 635 638 641 644 647 650 653 656 659 662 665 + 668 671 674 677 680 683 686 689 692 695 698 701 704 + 707 710 713 716 719 722 725 728 731 734 737 740 743 + 746 749 752 755 758 761 764 767 770 773 776 779 782 + 785 788 791 794 797 800 803 806 809 812 815 818 821 + 824 827 830 833 836 839 842 845 848 851 854 857 860 + 863 866 869 872 875 878 881 884 887 890 893 896 899 + 902 905 908 911 914 917 920 923 926 929 932 935 938 + 941 944 947 950 953 956 959 962 965 968 971 974 977 + 980 983 986 989 992 995 998 1001 1004 1007 1010 1013 1016 + 1019 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 1055 + 1058 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 + 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 1133 + 1136 1139 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 + 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 1211 + 1214 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 + 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 + 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 + 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 1367 + 1370 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 1403 1406 + 1409 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 1445 + 1448 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 + 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 1523 + 1526 1529 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 + 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 1601 + 1604 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 + 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 + 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 + 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 1757 + 1760 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 1793 1796 + 1799 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 1835 + 1838 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 + 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 1913 + 1916 1919 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 + 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 1991 + 1994 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 + 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 + 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 + 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 2147 + 2150 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 2183 2186 + 2189 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 + 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 + 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 2303 + 2306 2309 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 + 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 2381 + 2384 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 + 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 + 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 + 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 2537 + 2540 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 2573 2576 + 2579 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 + 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 + 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 2693 + 2696 2699 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 + 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 2771 + 2774 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 + 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 + 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 + 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 2927 + 2930 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 2963 2966 + 2969 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 + 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 + 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 3083 + 3086 3089 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 + 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 3161 + 3164 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 + 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 + 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 + 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 3317 + 3320 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 3353 3356 + 3359 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 +Sequence: +LIG HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH + 1118 = No. of separate molecules. start atoms: + 1 47 50 53 56 59 62 65 68 71 74 77 80 + 83 86 89 92 95 98 101 104 107 110 113 116 119 + 122 125 128 131 134 137 140 143 146 149 152 155 158 + 161 164 167 170 173 176 179 182 185 188 191 194 197 + 200 203 206 209 212 215 218 221 224 227 230 233 236 + 239 242 245 248 251 254 257 260 263 266 269 272 275 + 278 281 284 287 290 293 296 299 302 305 308 311 314 + 317 320 323 326 329 332 335 338 341 344 347 350 353 + 356 359 362 365 368 371 374 377 380 383 386 389 392 + 395 398 401 404 407 410 413 416 419 422 425 428 431 + 434 437 440 443 446 449 452 455 458 461 464 467 470 + 473 476 479 482 485 488 491 494 497 500 503 506 509 + 512 515 518 521 524 527 530 533 536 539 542 545 548 + 551 554 557 560 563 566 569 572 575 578 581 584 587 + 590 593 596 599 602 605 608 611 614 617 620 623 626 + 629 632 635 638 641 644 647 650 653 656 659 662 665 + 668 671 674 677 680 683 686 689 692 695 698 701 704 + 707 710 713 716 719 722 725 728 731 734 737 740 743 + 746 749 752 755 758 761 764 767 770 773 776 779 782 + 785 788 791 794 797 800 803 806 809 812 815 818 821 + 824 827 830 833 836 839 842 845 848 851 854 857 860 + 863 866 869 872 875 878 881 884 887 890 893 896 899 + 902 905 908 911 914 917 920 923 926 929 932 935 938 + 941 944 947 950 953 956 959 962 965 968 971 974 977 + 980 983 986 989 992 995 998 1001 1004 1007 1010 1013 1016 + 1019 1022 1025 1028 1031 1034 1037 1040 1043 1046 1049 1052 1055 + 1058 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088 1091 1094 + 1097 1100 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 1133 + 1136 1139 1142 1145 1148 1151 1154 1157 1160 1163 1166 1169 1172 + 1175 1178 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208 1211 + 1214 1217 1220 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 + 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 1283 1286 1289 + 1292 1295 1298 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328 + 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358 1361 1364 1367 + 1370 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 1403 1406 + 1409 1412 1415 1418 1421 1424 1427 1430 1433 1436 1439 1442 1445 + 1448 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478 1481 1484 + 1487 1490 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 1523 + 1526 1529 1532 1535 1538 1541 1544 1547 1550 1553 1556 1559 1562 + 1565 1568 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598 1601 + 1604 1607 1610 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 + 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 1673 1676 1679 + 1682 1685 1688 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718 + 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748 1751 1754 1757 + 1760 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 1793 1796 + 1799 1802 1805 1808 1811 1814 1817 1820 1823 1826 1829 1832 1835 + 1838 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868 1871 1874 + 1877 1880 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 1913 + 1916 1919 1922 1925 1928 1931 1934 1937 1940 1943 1946 1949 1952 + 1955 1958 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988 1991 + 1994 1997 2000 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 + 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 2063 2066 2069 + 2072 2075 2078 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108 + 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138 2141 2144 2147 + 2150 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 2183 2186 + 2189 2192 2195 2198 2201 2204 2207 2210 2213 2216 2219 2222 2225 + 2228 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258 2261 2264 + 2267 2270 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 2303 + 2306 2309 2312 2315 2318 2321 2324 2327 2330 2333 2336 2339 2342 + 2345 2348 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378 2381 + 2384 2387 2390 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 + 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 2453 2456 2459 + 2462 2465 2468 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498 + 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528 2531 2534 2537 + 2540 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 2573 2576 + 2579 2582 2585 2588 2591 2594 2597 2600 2603 2606 2609 2612 2615 + 2618 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648 2651 2654 + 2657 2660 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 2693 + 2696 2699 2702 2705 2708 2711 2714 2717 2720 2723 2726 2729 2732 + 2735 2738 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768 2771 + 2774 2777 2780 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 + 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 2843 2846 2849 + 2852 2855 2858 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888 + 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918 2921 2924 2927 + 2930 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 2963 2966 + 2969 2972 2975 2978 2981 2984 2987 2990 2993 2996 2999 3002 3005 + 3008 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038 3041 3044 + 3047 3050 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 3083 + 3086 3089 3092 3095 3098 3101 3104 3107 3110 3113 3116 3119 3122 + 3125 3128 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158 3161 + 3164 3167 3170 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 + 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 3233 3236 3239 + 3242 3245 3248 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278 + 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308 3311 3314 3317 + 3320 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 3353 3356 + 3359 3362 3365 3368 3371 3374 3377 3380 3383 3386 3389 3392 3395 + 93 = No. of atom types: +H H2 HA HC HC1 HC2 HO HW +HS H3 C C2 C21 CA CAr CB +CN CR Cstar CT CP1 CV CW CX +N NA NB N2 N3 O OA OH +OTY OW O2 O1 OS ODE S SH +NY NZ NT CAL P Zn MG2+ TN1 +TC2 TC3 TC4 TC5 TC6 TC7 TC8 TC9 +TO10 TN11 TC12 TC13 TC14 TC15 TC16 TC17 +TC18 TO19 TC20 TO21 TC22 TO23 TO24 TC25 +TC26 TC27 TN28 TC29 TC30 TC31 TH32 TH33 +TH34 TH35 TH36 TH37 TH38 TH39 TH40 TH41 +TH42 TH43 TH44 TO45 TO46 + 93 = No. of SYBYL atom types: + + + + + + + + + 0 = solvent type (0=SPC,1=3-atom,2=general) + 20.000 20.080 = Exclusion, solvent radii + 9.911 4.984 -2.011 = Solute center + 9.911 4.984 -2.011 = Solvent center + 0 0 = No. of excluded atoms (incl. water), no. of excluded waters +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF +FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF diff --git a/tests/test1/nc8/run_test_mpi.sh b/tests/test1/nc8/run_test_mpi.sh new file mode 100755 index 0000000..752696f --- /dev/null +++ b/tests/test1/nc8/run_test_mpi.sh @@ -0,0 +1,70 @@ +#!/bin/bash +################################################################# +# NOTE: +# Uncomment or modify the next two lines depending on your system +# openmpi or impi version, and the path to your Q binaries. +################################################################# +#module load rocks-openmpi +#module load gcc/6.2.0 +#module load mpi/openmpi-x86_64 +#module load buildenv-gcc/2018a-eb +#module load buildenv-intel/2018b-eb +module load gompi/2018b + +export bindir="../../../bin" + + +if [ "x$bindir" == "x" ] +then + echo "Please set the bindir variable to point to the Q directory." + exit 1 +elif [ ! -x $bindir/qdynp ] +then + echo "Can't locate qdynp in the bindir, or you don't have executable permission" + exit 1 +else + echo "Detected qdynp in ${bindir}" +fi + +# How many cores on this machine? +# grep "cpu cores" /proc/cpuinfo +# cpu cores: 4 +# The cores need then to be added to get the total number of cores available per node. +# For now bc is doing the sum, but BEWARE, maybe bc is not installed on all nodes. +#CORES=`grep processor /proc/cpuinfo | wc -l` +# CORES=`grep "cpu cores" /proc/cpuinfo | awk '{print $4}' | paste -sd+ | bc` +CORES=8 +echo "Running simulation on $CORES cores." + +rm -f eq{1..5}.log dc{1..5}.log >& /dev/null + +# Useful vars +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +for step in {1..5} +do + echo -n "Running equilibration step ${step} of 5 " + if time mpprun -np $CORES $bindir/qdynp eq${step}.inp > eq${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (eq${step}.log) for more info." + exit 1 + fi +done + + +for step in {1..5} +do + echo -n "Running production run step ${step} of 5 " + if time mpprun -np $CORES $bindir/qdynp dc${step}.inp > dc${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (dc${step}.logl) for more info." + exit 1 + fi +done + + diff --git a/tests/test1/nc8/run_test_nompi.sh b/tests/test1/nc8/run_test_nompi.sh new file mode 100755 index 0000000..ce40f7b --- /dev/null +++ b/tests/test1/nc8/run_test_nompi.sh @@ -0,0 +1,48 @@ +#!/bin/bash + +qbinary=/Users/esguerra/software/qsource/development/esguerra/bin + +if [ "x$qbinary" == "x" ] +then + echo "Please set the qbinary variable to point to the Q folder" + exit 1 +elif [ ! -x $qbinary ] +then + echo "Can't locate qdyn in the $qbinary variable, or you don't have + execute permisson." + exit 1 +else + echo "Detected qdyn in ${QDIR}" +fi + +rm eq{1..5}.log dc{1..5}.log >& /dev/null + +# Useful vars +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +for step in {1..5} +do + echo -n "Running equilibration step ${step} of 5 " + if $qbinary eq${step}.inp > eq${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (eq${step}.log) for more info." + exit 1 + fi +done + +for step in {1..5} +do + echo -n "Running production run step ${step} of 5 " + if $qbinary dc${step}.inp > dc${step}.log + then echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (dc${step}.log) for more info." + exit 1 + fi +done + + diff --git a/tests/test1/nc8/test2slurm.sh b/tests/test1/nc8/test2slurm.sh new file mode 100755 index 0000000..e25ddab --- /dev/null +++ b/tests/test1/nc8/test2slurm.sh @@ -0,0 +1,5 @@ +#!/bin/bash +# Remember to change here the number of nodes to what is available in the queue +# you're calling. Perhaps you'll also need to issue the --exclusive option. +sbatch -A snic2018-2-3 -n 8 --exclusive -t 01:00:00 -J testqdynp run_test_mpi.sh + diff --git a/tests/test1/prep/lig_w.pdb b/tests/test1/prep/lig_w.pdb index 9222dde..cc31957 100644 --- a/tests/test1/prep/lig_w.pdb +++ b/tests/test1/prep/lig_w.pdb @@ -2563,7 +2563,7 @@ ATOM 2562 H1 HOH 840 16.513 14.260 -9.085 ATOM 2563 H2 HOH 840 16.790 14.674 -7.656 ATOM 2564 O HOH 841 16.115 14.290 -5.113 ATOM 2565 H1 HOH 841 16.078 13.714 -5.877 -ATOM 2566 H2 HOH 841 15.622 13.825 -4.437 +ATOM 2566 H2 HOH 841 15.622 13.824 -4.438 ATOM 2567 O HOH 842 16.115 14.290 -2.011 ATOM 2568 H1 HOH 842 16.242 14.648 -1.133 ATOM 2569 H2 HOH 842 16.786 14.717 -2.543 diff --git a/tests/test1/prep/lig_w.top b/tests/test1/prep/lig_w.top index ebc5c99..8d4e734 100644 --- a/tests/test1/prep/lig_w.top +++ b/tests/test1/prep/lig_w.top @@ -1,7 +1,7 @@ Q topology file TITLE lig_w -DATE 20170401 -VERSION 5.70 +DATE 20190124 +VERSION 6.01 LIB_FILES lig.lib;qoplsaa.lib FORCEFIELD Q-OPLSAA FF_TYPE 2 @@ -1290,7 +1290,7 @@ END of header 16.622 14.773 -10.665 15.736 14.968 -11.876 16.115 14.290 -8.215 16.513 14.260 -9.085 16.790 14.674 -7.656 16.115 14.290 -5.113 - 16.078 13.714 -5.877 15.622 13.825 -4.437 + 16.078 13.714 -5.877 15.622 13.824 -4.438 16.115 14.290 -2.011 16.242 14.648 -1.133 16.786 14.717 -2.543 16.115 14.290 1.091 16.651 14.055 0.334 15.330 13.749 1.007 @@ -6351,8 +6351,8 @@ TH42 TH43 TH44 TO45 TO46 0 = solvent type (0=SPC,1=3-atom,2=general) 20.000 20.080 = Exclusion, solvent radii - 9.911 4.984 -2.011 = Solute centre - 9.911 4.984 -2.011 = Solvent centre + 9.911 4.984 -2.011 = Solute center + 9.911 4.984 -2.011 = Solvent center 0 0 = No. of excluded atoms (incl. water), no. of excluded waters FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF FFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF diff --git a/tests/test1/prep/Qoplsaa.lib b/tests/test1/prep/qoplsaa.lib similarity index 100% rename from tests/test1/prep/Qoplsaa.lib rename to tests/test1/prep/qoplsaa.lib diff --git a/tests/test1/prep/Qoplsaa.prm b/tests/test1/prep/qoplsaa.prm similarity index 100% rename from tests/test1/prep/Qoplsaa.prm rename to tests/test1/prep/qoplsaa.prm diff --git a/tests/test1/testall.sh b/tests/test1/testall.sh new file mode 100755 index 0000000..5be9ade --- /dev/null +++ b/tests/test1/testall.sh @@ -0,0 +1,14 @@ +#!/bin/bash +# This sends requests to start test1 with a changing number of cores. +# +# NOTE1: You may need to change the project ID to something relevant +# to your use. +# +# NOTE2: Don't forget to change run_test_mpi.sh to load the appropriate module. +# +for i in $( seq 4 4 32 ) +do + cd nc$i + sbatch -A snic2018-2-3 -n $i --exclusive -t 01:00:00 -J testqdynp run_test_mpi.sh + cd .. +done