Mercurial > repos > chemteam > packmol
changeset 0:0b8a0ce446f5 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
| author | chemteam |
|---|---|
| date | Mon, 08 Oct 2018 05:31:29 -0400 |
| parents | |
| children | ddb1ae2cf028 |
| files | macros_packmol.xml packmol.xml template.j2 test-data/packmol_outfile1.pdb test-data/packmol_outfile2.pdb test-data/packmol_parameteroutfile_1.txt test-data/packmol_parameteroutfile_2.txt test-data/urea.pdb test-data/water.pdb |
| diffstat | 9 files changed, 6899 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros_packmol.xml Mon Oct 08 05:31:29 2018 -0400 @@ -0,0 +1,106 @@ +<macros> + <xml name="multiple_input" token_name="input_files" token_max_num="10" token_format="txt" token_label="Sparse matrix file (.mtx, .txt)" token_help_text="Specify a sparse matrix file in .txt format."> + <repeat name="@NAME@" min="1" max="@MAX_NUM@" title="Select input file(s):"> + <param name="input" type="data" format="@FORMAT@" label="@LABEL@" help="@HELP_TEXT@"/> + <section name="structureparams" title="Structure Parameters (Make Changes!)" expanded="false"> + <param name="number" type="integer" multiple="True" value="100" /> + <param name="radius" type="float" multiple="True" value="1.0" /> + <param name="resnumbers" type="integer" multiple="True" value="0" help="Default is to number 1 to n for type 1 and 1 to n for type 2"/> + <repeat name="constraints_repeat" min="1" max="3" title="Select constraint(s) to apply:"> + <conditional name="constraints"> + <param name="constraint" type="select" label="Shape Constraint selection" help="Choose the constraint for the molecules"> + <option value="fixed">fixed - hold 1 molecule in fixed position (hardcoded number=1) Exclusive other constraints not possible</option> + <option selected="True" value="cube">cube</option> + <option value="box">box</option> + <option value="sphere">sphere</option> + <option value="ellipsoid">ellipsoid </option> + <option value="plane">plane</option> + <option value="cylinder">cylinder</option> + </param> + <when value="fixed"> + <param name="center" type="select" label="Center" help="center"> + <option value="Yes">yes</option> + <option value="No">no</option> + </param> + <param name="x" type="float" value="0.0" label="x" /> + <param name="y" type="float" value="0.0" label="y" /> + <param name="z" type="float" value="0.0" label="z" /> + <param name="a" type="float" value="0.0" label="a" /> + <param name="b" type="float" value="0.0" label="b" /> + <param name="g" type="float" value="0.0" label="g" /> + </when> + <when value="cube"> + <param name="placement" type="select" label="Choose placement of molecules" help="Choose the placement of the molecules"> + <option value="inside">inside</option> + <option value="outside">outside</option> + </param> + <param name="xmin" type="float" value="0.0" label="xmin" /> + <param name="ymin" type="float" value="0.0" label="ymin" /> + <param name="zmin" type="float" value="0.0" label="zmin" /> + <param name="d" type="float" value="40.0" label="d" /> + </when> + <when value="box"> + <param name="placement" type="select" label="Choose placement of molecules" help="Choose the placement of the molecules"> + <option value="inside">inside</option> + <option value="outside">outside</option> + </param> + <param name="xmin" type="float" value="0.0" label="xmin" /> + <param name="ymin" type="float" value="0.0" label="ymin" /> + <param name="zmin" type="float" value="0.0" label="zmin" /> + <param name="xmax" type="float" value="40.0" label="xmax" /> + <param name="ymax" type="float" value="40.0" label="ymax" /> + <param name="zmax" type="float" value="40.0" label="zmax" /> + </when> + <when value="sphere"> + <param name="placement" type="select" label="Choose placement of molecules" help="Choose the placement of the molecules"> + <option value="inside">inside</option> + <option value="outside">outside</option> + </param> + <param name="a" type="float" value="0.0" label="a" /> + <param name="b" type="float" value="0.0" label="b" /> + <param name="c" type="float" value="0.0" label="c" /> + <param name="d" type="float" value="40.0" label="d" /> + </when> + <when value="ellipsoid"> + <param name="placement" type="select" label="Choose placement of molecules" help="Choose the placement of the molecules"> + <option value="inside">inside</option> + <option value="outside">outside</option> + </param> + <param name="a1" type="float" value="0.0" label="a1" /> + <param name="b1" type="float" value="0.0" label="b1" /> + <param name="c1" type="float" value="0.0" label="c1" /> + <param name="a2" type="float" value="20.0" label="a2" /> + <param name="b2" type="float" value="20.0" label="b2" /> + <param name="c2" type="float" value="20.0" label="c2" /> + <param name="d" type="float" value="40.0" label="d" /> + </when> + <when value="plane"> + <param name="placement" type="select" label="Choose placement of molecules" help="Choose the placement of the molecules"> + <option value="over">over</option> + <option value="below">below</option> + </param> + <param name="a" type="float" value="0.0" label="a" /> + <param name="b" type="float" value="0.0" label="b" /> + <param name="c" type="float" value="0.0" label="c" /> + <param name="d" type="float" value="10.0" label="d" /> + </when> + <when value="cylinder"> + <param name="placement" type="select" label="Choose placement of molecules" help="Choose the placement of the molecules"> + <option value="inside">inside</option> + <option value="outside">outside</option> + </param> + <param name="a1" type="float" value="0.0" label="a1" /> + <param name="b1" type="float" value="0.0" label="b1" /> + <param name="c1" type="float" value="0.0" label="c1" /> + <param name="a2" type="float" value="40.0" label="a2" /> + <param name="b2" type="float" value="40.0" label="b2" /> + <param name="c2" type="float" value="40.0" label="c2" /> + <param name="d" type="float" value="10.0" label="d" /> + <param name="l" type="float" value="10.0" label="l" /> + </when> + </conditional> + </repeat> + </section> + </repeat> + </xml> +</macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/packmol.xml Mon Oct 08 05:31:29 2018 -0400 @@ -0,0 +1,176 @@ +<tool id="packmol" name="PACKMOL" version="18.169"> + <description>Initial configurations for Molecular Dynamics Simulations by packing optimization</description> + <macros> + <import>macros_packmol.xml</import> + </macros> + <requirements> + <requirement type="package" version="18.169">packmol</requirement> + </requirements> + <command detect_errors="exit_code"> + <![CDATA[ + python '$packmol_script' '$inputs' && + packmol < '$parameteroutfile' + ]]> + </command> + <configfiles> + <inputs name="inputs" /> + <configfile name="packmol_script"><![CDATA[ + +import os +import sys +import json + +from jinja2 import Environment, FileSystemLoader + +input_json_path = sys.argv[1] +params = json.load(open(input_json_path, "r")) + +# get the inputs +input_iter = [] +#for $i, $s in enumerate( $packmol_format.packmol_inputs ) +pmfile_index = $i +pmfile_path = "${s.input.file_name}" +input_iter.append(pmfile_path) +params["packmol_format"]["packmol_inputs"][pmfile_index]["file"] = pmfile_path +params["packmol_format"]["packmol_inputs"][pmfile_index]["datasetname"] = "${s.input.name}" +#end for + +params["outfile"] = "$outfile" + +currentpath = "$__tool_directory__" # should work generally +template_environment = Environment(loader=FileSystemLoader(currentpath),lstrip_blocks=True, trim_blocks=True) +template = template_environment.get_template('template.j2') +print(params) + +with open("$parameteroutfile",'w+') as f: + f.write(template.render(params)) + +]]> + </configfile> + </configfiles> + <inputs> + <conditional name="packmol_format"> + <param name="selected_format" type="select" label="Select a file format:"> + <option value="pdb" selected="true">pdb</option> + <!--option value="xyz">xyz</option> + <option value="tinker">tinker</option> + <option value="moldy">moldy</option--> + </param> + <when value="pdb"> + <expand macro="multiple_input" name="packmol_inputs" format="pdb" label="pdb input with molecule type" help_text="Select a pdb file in .pdb format"/> + </when> + <!--when value="xyz"> + <expand macro="multiple_input" name="packmol_inputs" format="xyz" label="xyz input with molecule type" help_text="Select a xyz file in .xyz format"/> + </when> + <when value="tinker"> + <expand macro="multiple_input" name="packmol_inputs" format="tinker" label="tinker input with molecule type" help_text="Select a tinker file in .tinker format"/> + </when> + <when value="moldy"> + <expand macro="multiple_input" name="packmol_inputs" format="moldy" label="moldy input with molecule type" help_text="Select a moldy file in .moldy format"/> + </when--> + </conditional> + <section name="allparams" title="General Parameters" expanded="false"> + <param name="tolerance" type="float" value="2.0" label="distance tolerance" min="0.0" max="100.0"/> + <param name="nloop" type="integer" value="20" label="maximum number of optimisation loops" min="1" max="10000"/> + <param name="maxit" type="integer" value="20" label="maximum number of gencan iterations per loop" min="1" max="10000"/> + <param name="seed" type="integer" value="-1" label="random number generator seed, default of -1 used the computer time to set the seed" /> + </section> + </inputs> + <outputs> + <data format="pdb" name="outfile" label="${tool.name}: structure output"> + <change_format> + <when input="selected_format" value="pdb" format="pdb"/> + <!-- <when input="selected_format" value="xyz" format="xyz"/> + <when input="selected_format" value="tinker" format="tinker"/> + <when input="selected_format" value="moldy" format="moldy"/> --> + </change_format> + </data> + <data format="txt" name="parameteroutfile" label="${tool.name}: parameter output"/> + </outputs> + <tests> + <test> + <param name="selected_format" value="pdb"/> + <param name="packmol_inputs_0|input" value="water.pdb" ftype="pdb"/> + <param name="allparams.seed" value="101"/> + <output name="outfile" file="packmol_outfile1.pdb" compare="sim_size" delta="100000"> + <assert_contents> + <has_text text="HETATM 300 O HOH"/> + </assert_contents> + </output> + <output name="parameteroutfile" file="packmol_parameteroutfile_1.txt" compare="diff" lines_diff="6"/> + </test> + <test> + <param name="selected_format" value="pdb"/> + <param name="packmol_inputs_0|input" value="water.pdb" ftype="pdb"/> + <param name="packmol_inputs_1|input" value="urea.pdb" ftype="pdb"/> + <param name="packmol_inputs_0|structureparams|number" value="1000"/> + <param name="packmol_inputs_1|structureparams|number" value="400"/> + <param name="packmol_inputs_0|structureparams|constraints_repeat_0|constraints|constraint" value="box"/> + <param name="packmol_inputs_0|structureparams|constraints_repeat_0|constraints|xmax" value="40.0"/> + <param name="packmol_inputs_0|structureparams|constraints_repeat_0|constraints|ymax" value="40.0"/> + <param name="packmol_inputs_0|structureparams|constraints_repeat_0|constraints|zmax" value="40.0"/> + <param name="packmol_inputs_1|structureparams|constraints_repeat_0|constraints|constraint" value="box"/> + <param name="packmol_inputs_1|structureparams|constraints_repeat_0|constraints|xmax" value="40.0"/> + <param name="packmol_inputs_1|structureparams|constraints_repeat_0|constraints|ymax" value="40.0"/> + <param name="packmol_inputs_1|structureparams|constraints_repeat_0|constraints|zmax" value="40.0"/> + <param name="allparams.seed" value="-1"/> + <output name="outfile" file="packmol_outfile2.pdb" compare="sim_size" delta="100000"> + <assert_contents> + <has_text text="HETATM 3000 O HOH"/> + <has_text text="HETATM 6200 H 2 B"/> + </assert_contents> + </output> + <output name="parameteroutfile" file="packmol_parameteroutfile_2.txt" compare="diff" lines_diff="6"/> + </test> + </tests> + <help><![CDATA[ +.. class:: infomark + +**What it does** + +Packmol creates initial MD configurations from input molecules. For example, create a water and urea mixture. + +.. class:: infomark + +**How it works** + +- Select a molecule file type e.g. pdb,xyz +- Select single molecule from your history (can select multiple) +- For each molecule: + - choose how many molecules to create (number variable) + - optionally choose: + - molecular radius + - how to number the molecules (resnumber variable) + - choose one or more placement constraint(s). Each constraint has different parameters: + - for example, specify placement inside a cube of size 40 Angstroms placed at the origin + - all units are in Angstroms for distances and degrees for angles + +.. class:: infomark + +**Outputs created** + +- A pdb file, view this in Galaxy by clicking on visualise and choosing a viewer. The NGLViewer works well for small molecules. +- A packmol input script (for debugging and repeatability) + +.. class:: infomark + +**User guide and documentation** + +- Packmol `userguide`_ +- Calculating the number of molecules using the `volume guesser`_ + +.. class:: infomark + +**Known issues** + +- fixed constraint only allows 1 atom but this is not set for the user. user has to set this. Job may fail. + +.. _`userguide`: http://m3g.iqm.unicamp.br/packmol/userguide.shtml#more +.. _`volume guesser`: http://m3g.iqm.unicamp.br/packmol/utilities.shtml + +]]> + </help> + <citations> + <citation type="doi">10.1002/jcc.21224</citation> + </citations> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/template.j2 Mon Oct 08 05:31:29 2018 -0400 @@ -0,0 +1,42 @@ +# Template for packmol in Galaxy +# + +tolerance {{ allparams.tolerance }} +nloop {{ allparams.nloop }} +maxit {{ allparams.maxit }} +seed {{ allparams.seed }} +filetype {{packmol_format.selected_format}} +output {{outfile}} + +{% for struct in packmol_format.packmol_inputs %} +structure {{struct.file}} +# Galaxy datasetname - {{struct.datasetname}} + number {{struct.structureparams.number}} + radius {{struct.structureparams.radius}} + resnumbers {{struct.structureparams.resnumbers}} +{% for c in struct.structureparams.constraints_repeat %} + {% if c.constraints.constraint == 'fixed' %} + {% if c.constraints.center == 'Yes' %} + center + {% endif %} + {{c.constraints.constraint}} {{c.constraints.x}} {{c.constraints.y}} {{c.constraints.z}} {{c.constraints.a}} {{c.constraints.b}} {{c.constraints.g}} + {% elif c.constraints.constraint == 'cube' %} + {{c.constraints.placement}} {{c.constraints.constraint}} {{c.constraints.xmin}} {{c.constraints.ymin}} {{c.constraints.zmin}} {{c.constraints.d}} + {% elif c.constraints.constraint == 'box' %} + {{c.constraints.placement}} {{c.constraints.constraint}} {{c.constraints.xmin}} {{c.constraints.ymin}} {{c.constraints.zmin}} {{c.constraints.xmax}} {{c.constraints.ymax}} {{c.constraints.zmax}} + {% elif c.constraints.constraint == 'sphere' %} + {{c.constraints.placement}} {{c.constraints.constraint}} {{c.constraints.a}} {{c.constraints.b}} {{c.constraints.c}} {{c.constraints.d}} + {% elif c.constraints.constraint == 'ellipsoid' %} + {{c.constraints.placement}} {{c.constraints.constraint}} {{c.constraints.a1}} {{c.constraints.b1}} {{c.constraints.c1}} {{c.constraints.a2}} {{c.constraints.b2}} {{c.constraints.c2}} {{c.constraints.d}} + {% elif c.constraints.constraint == 'plane' %} + {{c.constraints.placement}} {{c.constraints.constraint}} {{c.constraints.a}} {{c.constraints.b}} {{c.constraints.c}} {{c.constraints.d}} + {% elif c.constraints.constraint == 'cylinder' %} + {{c.constraints.placement}} {{c.constraints.constraint}} {{c.constraints.a1}} {{c.constraints.b1}} {{c.constraints.c1}} {{c.constraints.a2}} {{c.constraints.b2}} {{c.constraints.c2}} {{c.constraints.d}} {{c.constraints.l}} + {% else %} + unknowntype specified {{c.constraints}} +{% endif %} +{% endfor %} +end structure + +{% endfor %} +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/packmol_outfile1.pdb Mon Oct 08 05:31:29 2018 -0400 @@ -0,0 +1,306 @@ +HEADER +TITLE Built with Packmol +REMARK Packmol generated pdb file +REMARK Home-Page: http://www.ime.unicamp.br/~martinez/packmol +REMARK +HETATM 1 H HOH A 1 9.274 18.459 24.988 +HETATM 2 H HOH A 1 7.739 18.902 24.651 +HETATM 3 O HOH A 1 8.666 18.832 24.286 +HETATM 4 H HOH A 2 38.440 20.929 14.513 +HETATM 5 H HOH A 2 39.987 21.222 14.946 +HETATM 6 O HOH A 2 39.331 20.512 14.694 +HETATM 7 H HOH A 3 3.756 39.733 36.425 +HETATM 8 H HOH A 3 5.149 39.108 37.002 +HETATM 9 O HOH A 3 4.744 39.672 36.284 +HETATM 10 H HOH A 4 36.428 26.732 19.466 +HETATM 11 H HOH A 4 36.144 28.169 20.189 +HETATM 12 O HOH A 4 36.799 27.643 19.648 +HETATM 13 H HOH A 5 25.380 10.824 25.072 +HETATM 14 H HOH A 5 24.509 11.242 26.389 +HETATM 15 O HOH A 5 24.596 11.352 25.399 +HETATM 16 H HOH A 6 22.963 27.548 3.198 +HETATM 17 H HOH A 6 21.510 28.033 3.764 +HETATM 18 O HOH A 6 22.367 28.337 3.349 +HETATM 19 H HOH A 7 5.703 4.916 6.848 +HETATM 20 H HOH A 7 6.380 3.446 7.074 +HETATM 21 O HOH A 7 6.564 4.424 6.983 +HETATM 22 H HOH A 8 22.545 21.992 36.433 +HETATM 23 H HOH A 8 21.587 22.436 37.678 +HETATM 24 O HOH A 8 22.287 22.747 37.036 +HETATM 25 H HOH A 9 25.853 36.397 30.817 +HETATM 26 H HOH A 9 26.030 37.979 30.455 +HETATM 27 O HOH A 9 26.405 37.216 30.979 +HETATM 28 H HOH A 10 29.624 32.655 32.811 +HETATM 29 H HOH A 10 29.363 31.221 32.074 +HETATM 30 O HOH A 10 29.962 32.019 32.116 +HETATM 31 H HOH A 11 22.570 6.775 9.646 +HETATM 32 H HOH A 11 24.062 6.675 10.304 +HETATM 33 O HOH A 11 23.272 7.271 10.158 +HETATM 34 H HOH A 12 1.908 0.785 8.972 +HETATM 35 H HOH A 12 1.194 1.700 7.823 +HETATM 36 O HOH A 12 1.072 1.271 8.717 +HETATM 37 H HOH A 13 25.533 20.545 24.058 +HETATM 38 H HOH A 13 24.666 19.262 24.578 +HETATM 39 O HOH A 13 25.461 19.548 24.043 +HETATM 40 H HOH A 14 2.975 24.413 16.764 +HETATM 41 H HOH A 14 1.842 23.518 17.526 +HETATM 42 O HOH A 14 2.706 23.486 17.025 +HETATM 43 H HOH A 15 8.204 13.660 15.248 +HETATM 44 H HOH A 15 8.924 12.494 14.360 +HETATM 45 O HOH A 15 8.998 13.055 15.184 +HETATM 46 H HOH A 16 5.023 33.627 9.840 +HETATM 47 H HOH A 16 4.272 32.436 10.666 +HETATM 48 O HOH A 16 4.983 33.136 10.711 +HETATM 49 H HOH A 17 37.934 32.056 24.627 +HETATM 50 H HOH A 17 36.413 32.638 24.518 +HETATM 51 O HOH A 17 37.375 32.831 24.331 +HETATM 52 H HOH A 18 20.733 3.775 27.494 +HETATM 53 H HOH A 18 20.147 5.243 27.905 +HETATM 54 O HOH A 18 20.976 4.691 27.816 +HETATM 55 H HOH A 19 32.722 36.128 16.018 +HETATM 56 H HOH A 19 31.659 35.372 15.036 +HETATM 57 O HOH A 19 31.755 36.030 15.782 +HETATM 58 H HOH A 20 7.199 3.298 26.446 +HETATM 59 H HOH A 20 6.318 3.915 27.675 +HETATM 60 O HOH A 20 6.964 3.199 27.413 +HETATM 61 H HOH A 21 32.534 6.760 19.195 +HETATM 62 H HOH A 21 31.107 7.452 18.804 +HETATM 63 O HOH A 21 31.570 6.586 18.994 +HETATM 64 H HOH A 22 8.806 20.117 29.150 +HETATM 65 H HOH A 22 7.408 20.932 29.367 +HETATM 66 O HOH A 22 8.394 21.025 29.238 +HETATM 67 H HOH A 23 30.800 10.075 22.032 +HETATM 68 H HOH A 23 31.929 9.050 21.449 +HETATM 69 O HOH A 23 30.959 9.159 21.663 +HETATM 70 H HOH A 24 6.004 36.438 6.326 +HETATM 71 H HOH A 24 6.903 35.819 7.541 +HETATM 72 O HOH A 24 6.560 36.662 7.127 +HETATM 73 H HOH A 25 18.514 7.667 22.303 +HETATM 74 H HOH A 25 17.611 9.023 22.186 +HETATM 75 O HOH A 25 17.596 8.025 22.130 +HETATM 76 H HOH A 26 36.136 37.724 23.390 +HETATM 77 H HOH A 26 36.229 38.275 21.855 +HETATM 78 O HOH A 26 35.850 37.563 22.445 +HETATM 79 H HOH A 27 24.654 27.734 33.930 +HETATM 80 H HOH A 27 23.689 28.894 33.307 +HETATM 81 O HOH A 27 24.560 28.715 33.763 +HETATM 82 H HOH A 28 15.046 2.165 16.891 +HETATM 83 H HOH A 28 14.140 1.505 18.078 +HETATM 84 O HOH A 28 14.838 2.189 17.869 +HETATM 85 H HOH A 29 18.604 27.124 1.200 +HETATM 86 H HOH A 29 19.497 25.875 0.643 +HETATM 87 O HOH A 29 19.299 26.445 1.439 +HETATM 88 H HOH A 30 27.285 19.166 12.303 +HETATM 89 H HOH A 30 26.683 17.848 11.549 +HETATM 90 O HOH A 30 26.451 18.658 12.087 +HETATM 91 H HOH A 31 26.577 28.772 8.274 +HETATM 92 H HOH A 31 26.246 27.187 8.061 +HETATM 93 O HOH A 31 25.856 28.078 8.290 +HETATM 94 H HOH A 32 33.250 33.795 26.484 +HETATM 95 H HOH A 32 34.671 34.599 26.518 +HETATM 96 O HOH A 32 34.146 33.888 26.051 +HETATM 97 H HOH A 33 2.091 32.887 17.019 +HETATM 98 H HOH A 33 3.566 32.274 17.356 +HETATM 99 O HOH A 33 2.677 32.081 16.943 +HETATM 100 H HOH A 34 6.497 26.562 19.565 +HETATM 101 H HOH A 34 6.307 24.955 19.782 +HETATM 102 O HOH A 34 6.588 25.664 19.135 +HETATM 103 H HOH A 35 0.455 14.906 10.771 +HETATM 104 H HOH A 35 2.049 15.258 10.725 +HETATM 105 O HOH A 35 1.129 15.616 10.567 +HETATM 106 H HOH A 36 8.134 32.594 10.871 +HETATM 107 H HOH A 36 8.779 33.972 11.464 +HETATM 108 O HOH A 36 8.895 32.982 11.391 +HETATM 109 H HOH A 37 1.393 1.087 17.490 +HETATM 110 H HOH A 37 2.857 1.798 17.623 +HETATM 111 O HOH A 37 2.352 0.943 17.734 +HETATM 112 H HOH A 38 21.041 5.492 37.106 +HETATM 113 H HOH A 38 21.388 3.899 37.190 +HETATM 114 O HOH A 38 21.754 4.821 37.311 +HETATM 115 H HOH A 39 28.136 21.938 39.161 +HETATM 116 H HOH A 39 28.162 21.855 37.531 +HETATM 117 O HOH A 39 28.700 21.725 38.363 +HETATM 118 H HOH A 40 16.999 40.000 6.311 +HETATM 119 H HOH A 40 15.982 38.752 6.033 +HETATM 120 O HOH A 40 16.808 39.219 5.717 +HETATM 121 H HOH A 41 32.400 24.937 17.412 +HETATM 122 H HOH A 41 33.291 25.553 18.634 +HETATM 123 O HOH A 41 33.002 25.687 17.687 +HETATM 124 H HOH A 42 29.504 28.175 2.944 +HETATM 125 H HOH A 42 28.260 27.220 2.488 +HETATM 126 O HOH A 42 28.510 28.061 2.965 +HETATM 127 H HOH A 43 26.623 34.733 26.729 +HETATM 128 H HOH A 43 27.836 34.162 27.661 +HETATM 129 O HOH A 43 26.868 34.066 27.433 +HETATM 130 H HOH A 44 20.714 34.309 5.878 +HETATM 131 H HOH A 44 21.829 35.498 5.976 +HETATM 132 O HOH A 44 20.865 35.296 5.808 +HETATM 133 H HOH A 45 7.447 15.652 13.355 +HETATM 134 H HOH A 45 7.555 17.282 13.341 +HETATM 135 O HOH A 45 6.925 16.506 13.350 +HETATM 136 H HOH A 46 19.171 34.099 27.734 +HETATM 137 H HOH A 46 20.219 32.962 27.208 +HETATM 138 O HOH A 46 20.050 33.655 27.909 +HETATM 139 H HOH A 47 24.744 19.904 26.899 +HETATM 140 H HOH A 47 23.782 18.604 26.667 +HETATM 141 O HOH A 47 24.257 19.156 27.352 +HETATM 142 H HOH A 48 11.399 6.125 16.466 +HETATM 143 H HOH A 48 13.024 5.977 16.400 +HETATM 144 O HOH A 48 12.164 5.482 16.518 +HETATM 145 H HOH A 49 18.699 23.090 22.352 +HETATM 146 H HOH A 49 20.234 23.635 22.236 +HETATM 147 O HOH A 49 19.484 23.197 21.741 +HETATM 148 H HOH A 50 10.433 27.054 24.812 +HETATM 149 H HOH A 50 11.257 25.740 25.322 +HETATM 150 O HOH A 50 11.340 26.690 25.024 +HETATM 151 H HOH A 51 22.719 21.805 20.005 +HETATM 152 H HOH A 51 23.638 20.463 20.150 +HETATM 153 O HOH A 51 22.705 20.819 20.175 +HETATM 154 H HOH A 52 38.818 32.401 7.033 +HETATM 155 H HOH A 52 37.896 31.139 6.561 +HETATM 156 O HOH A 52 38.742 31.404 7.024 +HETATM 157 H HOH A 53 6.118 32.275 31.657 +HETATM 158 H HOH A 53 4.876 32.811 30.742 +HETATM 159 O HOH A 53 5.185 32.634 31.676 +HETATM 160 H HOH A 54 30.401 20.896 1.856 +HETATM 161 H HOH A 54 31.268 19.519 1.716 +HETATM 162 O HOH A 54 30.376 19.942 1.557 +HETATM 163 H HOH A 55 6.677 9.215 27.497 +HETATM 164 H HOH A 55 5.578 8.008 27.440 +HETATM 165 O HOH A 55 5.726 8.966 27.683 +HETATM 166 H HOH A 56 15.016 11.279 15.403 +HETATM 167 H HOH A 56 13.384 11.208 15.398 +HETATM 168 O HOH A 56 14.175 11.820 15.401 +HETATM 169 H HOH A 57 16.179 8.982 6.276 +HETATM 170 H HOH A 57 17.469 9.663 7.010 +HETATM 171 O HOH A 57 16.601 9.189 7.158 +HETATM 172 H HOH A 58 5.867 1.526 26.341 +HETATM 173 H HOH A 58 6.578 0.240 25.628 +HETATM 174 O HOH A 58 6.725 1.165 25.976 +HETATM 175 H HOH A 59 12.416 27.046 22.755 +HETATM 176 H HOH A 59 13.579 27.583 23.769 +HETATM 177 O HOH A 59 13.400 27.183 22.870 +HETATM 178 H HOH A 60 15.378 7.306 23.929 +HETATM 179 H HOH A 60 15.446 8.687 23.061 +HETATM 180 O HOH A 60 14.859 7.929 23.344 +HETATM 181 H HOH A 61 18.178 33.487 20.975 +HETATM 182 H HOH A 61 19.782 33.325 20.714 +HETATM 183 O HOH A 61 18.872 33.147 20.340 +HETATM 184 H HOH A 62 3.822 29.985 30.575 +HETATM 185 H HOH A 62 5.030 28.887 30.628 +HETATM 186 O HOH A 62 4.040 29.009 30.564 +HETATM 187 H HOH A 63 18.230 22.656 19.898 +HETATM 188 H HOH A 63 18.939 23.521 18.708 +HETATM 189 O HOH A 63 18.474 23.576 19.591 +HETATM 190 H HOH A 64 32.165 28.476 12.508 +HETATM 191 H HOH A 64 31.516 26.997 12.752 +HETATM 192 O HOH A 64 31.315 27.971 12.661 +HETATM 193 H HOH A 65 13.800 24.899 37.016 +HETATM 194 H HOH A 65 13.654 25.592 38.487 +HETATM 195 O HOH A 65 13.799 24.731 38.002 +HETATM 196 H HOH A 66 33.602 37.581 0.272 +HETATM 197 H HOH A 66 34.884 37.623 1.282 +HETATM 198 O HOH A 66 33.954 37.279 1.158 +HETATM 199 H HOH A 67 35.545 21.312 39.239 +HETATM 200 H HOH A 67 35.380 22.936 39.297 +HETATM 201 O HOH A 67 34.889 22.068 39.235 +HETATM 202 H HOH A 68 1.241 10.944 3.591 +HETATM 203 H HOH A 68 0.634 10.051 2.366 +HETATM 204 O HOH A 68 1.144 10.878 2.598 +HETATM 205 H HOH A 69 3.538 21.330 9.448 +HETATM 206 H HOH A 69 3.615 19.986 10.371 +HETATM 207 O HOH A 69 3.724 20.979 10.366 +HETATM 208 H HOH A 70 26.016 36.318 9.437 +HETATM 209 H HOH A 70 24.978 37.501 9.003 +HETATM 210 O HOH A 70 25.103 36.513 9.077 +HETATM 211 H HOH A 71 18.443 18.333 16.648 +HETATM 212 H HOH A 71 17.190 18.109 15.625 +HETATM 213 O HOH A 71 17.794 17.664 16.286 +HETATM 214 H HOH A 72 33.932 10.217 33.212 +HETATM 215 H HOH A 72 33.513 11.613 32.475 +HETATM 216 O HOH A 72 34.157 10.849 32.470 +HETATM 217 H HOH A 73 13.661 30.923 35.883 +HETATM 218 H HOH A 73 13.841 29.311 36.068 +HETATM 219 O HOH A 73 14.315 30.191 36.075 +HETATM 220 H HOH A 74 28.305 35.526 39.600 +HETATM 221 H HOH A 74 27.284 34.585 38.742 +HETATM 222 O HOH A 74 27.345 35.347 39.385 +HETATM 223 H HOH A 75 1.953 19.500 33.641 +HETATM 224 H HOH A 75 2.052 21.130 33.618 +HETATM 225 O HOH A 75 2.567 20.283 33.747 +HETATM 226 H HOH A 76 34.026 3.334 37.627 +HETATM 227 H HOH A 76 32.870 4.454 37.905 +HETATM 228 O HOH A 76 33.833 4.314 37.675 +HETATM 229 H HOH A 77 25.347 17.202 17.880 +HETATM 230 H HOH A 77 26.697 16.539 18.517 +HETATM 231 O HOH A 77 26.078 17.323 18.552 +HETATM 232 H HOH A 78 7.169 19.499 0.560 +HETATM 233 H HOH A 78 8.038 20.881 0.596 +HETATM 234 O HOH A 78 7.147 20.483 0.379 +HETATM 235 H HOH A 79 15.480 32.956 26.442 +HETATM 236 H HOH A 79 16.570 33.758 27.357 +HETATM 237 O HOH A 79 16.139 33.708 26.456 +HETATM 238 H HOH A 80 15.287 5.452 25.868 +HETATM 239 H HOH A 80 15.147 6.684 26.930 +HETATM 240 O HOH A 80 14.743 5.825 26.619 +HETATM 241 H HOH A 81 8.528 10.512 12.563 +HETATM 242 H HOH A 81 7.910 12.018 12.433 +HETATM 243 O HOH A 81 7.692 11.043 12.422 +HETATM 244 H HOH A 82 22.601 16.692 6.424 +HETATM 245 H HOH A 82 23.006 18.263 6.241 +HETATM 246 O HOH A 82 22.456 17.514 5.873 +HETATM 247 H HOH A 83 28.848 14.366 20.694 +HETATM 248 H HOH A 83 28.671 12.747 20.816 +HETATM 249 O HOH A 83 28.186 13.617 20.732 +HETATM 250 H HOH A 84 4.145 20.838 13.646 +HETATM 251 H HOH A 84 3.174 21.209 14.905 +HETATM 252 O HOH A 84 3.301 21.302 13.918 +HETATM 253 H HOH A 85 36.314 14.381 30.404 +HETATM 254 H HOH A 85 37.185 14.841 31.707 +HETATM 255 O HOH A 85 37.063 14.128 31.017 +HETATM 256 H HOH A 86 21.365 14.264 11.548 +HETATM 257 H HOH A 86 22.773 14.009 10.762 +HETATM 258 O HOH A 86 22.132 14.706 11.082 +HETATM 259 H HOH A 87 34.896 11.110 8.540 +HETATM 260 H HOH A 87 36.056 11.074 9.689 +HETATM 261 O HOH A 87 35.880 11.172 8.710 +HETATM 262 H HOH A 88 11.617 31.553 14.100 +HETATM 263 H HOH A 88 10.061 31.062 14.041 +HETATM 264 O HOH A 88 10.890 31.079 14.598 +HETATM 265 H HOH A 89 9.644 23.483 39.343 +HETATM 266 H HOH A 89 8.318 24.428 39.220 +HETATM 267 O HOH A 89 9.108 24.063 38.729 +HETATM 268 H HOH A 90 31.221 14.405 25.689 +HETATM 269 H HOH A 90 29.903 13.620 25.129 +HETATM 270 O HOH A 90 30.233 14.290 25.793 +HETATM 271 H HOH A 91 0.698 39.943 24.679 +HETATM 272 H HOH A 91 0.098 38.450 24.401 +HETATM 273 O HOH A 91 0.927 38.973 24.595 +HETATM 274 H HOH A 92 13.710 2.270 37.555 +HETATM 275 H HOH A 92 14.712 1.320 38.428 +HETATM 276 O HOH A 92 14.530 2.256 38.128 +HETATM 277 H HOH A 93 30.810 22.813 33.200 +HETATM 278 H HOH A 93 30.849 21.181 33.212 +HETATM 279 O HOH A 93 30.253 21.983 33.223 +HETATM 280 H HOH A 94 13.006 18.513 1.360 +HETATM 281 H HOH A 94 12.193 17.841 2.607 +HETATM 282 O HOH A 94 12.105 18.232 1.691 +HETATM 283 H HOH A 95 34.249 6.193 20.751 +HETATM 284 H HOH A 95 34.196 7.803 21.017 +HETATM 285 O HOH A 95 33.803 6.921 21.273 +HETATM 286 H HOH A 96 39.513 38.648 1.366 +HETATM 287 H HOH A 96 39.946 37.719 2.638 +HETATM 288 O HOH A 96 39.313 37.807 1.870 +HETATM 289 H HOH A 97 39.580 22.335 30.984 +HETATM 290 H HOH A 97 38.435 21.174 30.899 +HETATM 291 O HOH A 97 39.351 21.440 30.601 +HETATM 292 H HOH A 98 15.157 27.942 5.491 +HETATM 293 H HOH A 98 14.011 26.781 5.409 +HETATM 294 O HOH A 98 14.176 27.767 5.400 +HETATM 295 H HOH A 99 12.832 12.991 17.051 +HETATM 296 H HOH A 99 13.338 13.396 18.550 +HETATM 297 O HOH A 99 12.771 12.763 18.023 +HETATM 298 H HOH A 100 12.618 22.846 20.145 +HETATM 299 H HOH A 100 12.208 21.772 21.305 +HETATM 300 O HOH A 100 12.469 22.720 21.126 +END
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/packmol_outfile2.pdb Mon Oct 08 05:31:29 2018 -0400 @@ -0,0 +1,6206 @@ +HEADER +TITLE Built with Packmol +REMARK Packmol generated pdb file +REMARK Home-Page: http://www.ime.unicamp.br/~martinez/packmol +REMARK +HETATM 1 H HOH A 1 2.385 24.122 0.119 +HETATM 2 H HOH A 1 2.006 22.544 0.305 +HETATM 3 O HOH A 1 1.643 23.475 0.303 +HETATM 4 H HOH A 2 16.854 10.994 20.320 +HETATM 5 H HOH A 2 17.163 12.347 21.180 +HETATM 6 O HOH A 2 16.505 11.895 20.578 +HETATM 7 H HOH A 3 22.852 27.560 16.919 +HETATM 8 H HOH A 3 22.253 26.042 16.972 +HETATM 9 O HOH A 3 22.022 27.007 16.850 +HETATM 10 H HOH A 4 24.450 30.140 20.847 +HETATM 11 H HOH A 4 23.406 28.929 21.181 +HETATM 12 O HOH A 4 23.523 29.921 21.153 +HETATM 13 H HOH A 5 36.734 35.594 34.812 +HETATM 14 H HOH A 5 37.604 34.580 35.751 +HETATM 15 O HOH A 5 37.143 34.684 34.870 +HETATM 16 H HOH A 6 19.713 34.571 34.235 +HETATM 17 H HOH A 6 20.498 35.905 34.756 +HETATM 18 O HOH A 6 19.645 35.388 34.808 +HETATM 19 H HOH A 7 36.984 36.850 39.773 +HETATM 20 H HOH A 7 36.605 38.140 38.846 +HETATM 21 O HOH A 7 36.372 37.636 39.677 +HETATM 22 H HOH A 8 8.163 37.579 5.945 +HETATM 23 H HOH A 8 7.472 38.749 5.039 +HETATM 24 O HOH A 8 7.314 37.882 5.512 +HETATM 25 H HOH A 9 11.757 7.586 5.085 +HETATM 26 H HOH A 9 10.533 6.537 5.347 +HETATM 27 O HOH A 9 10.768 7.498 5.206 +HETATM 28 H HOH A 10 9.516 35.171 5.485 +HETATM 29 H HOH A 10 8.815 33.845 4.841 +HETATM 30 O HOH A 10 8.646 34.709 5.313 +HETATM 31 H HOH A 11 6.372 27.789 38.494 +HETATM 32 H HOH A 11 7.099 27.347 39.887 +HETATM 33 O HOH A 11 6.853 28.121 39.305 +HETATM 34 H HOH A 12 29.153 23.000 32.754 +HETATM 35 H HOH A 12 28.068 21.818 32.452 +HETATM 36 O HOH A 12 28.380 22.728 32.182 +HETATM 37 H HOH A 13 20.195 -0.004 27.989 +HETATM 38 H HOH A 13 21.139 1.295 28.287 +HETATM 39 O HOH A 13 20.865 0.392 28.617 +HETATM 40 H HOH A 14 10.418 21.031 2.909 +HETATM 41 H HOH A 14 9.761 22.518 3.062 +HETATM 42 O HOH A 14 10.616 22.010 2.964 +HETATM 43 H HOH A 15 31.210 17.895 21.940 +HETATM 44 H HOH A 15 31.973 18.845 23.027 +HETATM 45 O HOH A 15 32.096 18.258 22.228 +HETATM 46 H HOH A 16 11.086 23.831 30.350 +HETATM 47 H HOH A 16 10.432 23.470 31.802 +HETATM 48 O HOH A 16 11.207 23.305 31.192 +HETATM 49 H HOH A 17 0.887 29.605 23.960 +HETATM 50 H HOH A 17 -0.001 29.099 22.686 +HETATM 51 O HOH A 17 0.105 29.817 23.373 +HETATM 52 H HOH A 18 9.765 38.619 16.544 +HETATM 53 H HOH A 18 9.141 39.931 15.798 +HETATM 54 O HOH A 18 9.003 38.961 15.992 +HETATM 55 H HOH A 19 26.800 34.928 35.183 +HETATM 56 H HOH A 19 26.327 34.392 33.715 +HETATM 57 O HOH A 19 27.108 34.515 34.326 +HETATM 58 H HOH A 20 12.789 6.164 38.693 +HETATM 59 H HOH A 20 12.881 4.571 38.347 +HETATM 60 O HOH A 20 13.335 5.455 38.246 +HETATM 61 H HOH A 21 24.713 33.303 20.207 +HETATM 62 H HOH A 21 23.712 34.158 19.241 +HETATM 63 O HOH A 21 23.757 33.477 19.971 +HETATM 64 H HOH A 22 19.751 7.596 16.378 +HETATM 65 H HOH A 22 18.490 8.635 16.390 +HETATM 66 O HOH A 22 19.487 8.561 16.380 +HETATM 67 H HOH A 23 28.889 2.440 39.510 +HETATM 68 H HOH A 23 29.422 3.914 39.967 +HETATM 69 O HOH A 23 29.608 2.933 40.000 +HETATM 70 H HOH A 24 10.163 15.812 27.462 +HETATM 71 H HOH A 24 11.560 16.234 28.195 +HETATM 72 O HOH A 24 11.155 15.887 27.350 +HETATM 73 H HOH A 25 16.944 2.901 25.062 +HETATM 74 H HOH A 25 18.320 3.676 24.648 +HETATM 75 O HOH A 25 17.493 3.725 25.206 +HETATM 76 H HOH A 26 28.671 29.606 37.416 +HETATM 77 H HOH A 26 30.301 29.675 37.348 +HETATM 78 O HOH A 26 29.507 29.072 37.291 +HETATM 79 H HOH A 27 28.424 6.939 40.001 +HETATM 80 H HOH A 27 26.960 6.231 39.845 +HETATM 81 O HOH A 27 27.438 7.103 39.948 +HETATM 82 H HOH A 28 18.219 29.972 11.531 +HETATM 83 H HOH A 28 18.798 31.473 11.811 +HETATM 84 O HOH A 28 17.975 30.938 11.626 +HETATM 85 H HOH A 29 8.297 28.552 34.673 +HETATM 86 H HOH A 29 7.011 29.416 35.189 +HETATM 87 O HOH A 29 8.004 29.418 35.079 +HETATM 88 H HOH A 30 1.146 31.577 21.648 +HETATM 89 H HOH A 30 2.612 30.908 21.910 +HETATM 90 O HOH A 30 1.628 30.735 21.891 +HETATM 91 H HOH A 31 29.080 12.993 17.195 +HETATM 92 H HOH A 31 30.424 12.175 16.757 +HETATM 93 O HOH A 31 30.028 12.788 17.440 +HETATM 94 H HOH A 32 32.899 25.317 14.788 +HETATM 95 H HOH A 32 32.397 24.045 15.681 +HETATM 96 O HOH A 32 33.177 24.453 15.207 +HETATM 97 H HOH A 33 9.771 15.885 17.973 +HETATM 98 H HOH A 33 10.215 14.348 18.298 +HETATM 99 O HOH A 33 10.496 15.306 18.345 +HETATM 100 H HOH A 34 20.032 -0.003 25.799 +HETATM 101 H HOH A 34 21.653 0.009 25.602 +HETATM 102 O HOH A 34 20.842 0.579 25.730 +HETATM 103 H HOH A 35 19.862 -0.001 14.845 +HETATM 104 H HOH A 35 19.224 1.446 15.254 +HETATM 105 O HOH A 35 20.012 0.841 15.364 +HETATM 106 H HOH A 36 37.990 13.186 15.671 +HETATM 107 H HOH A 36 38.976 13.492 16.937 +HETATM 108 O HOH A 36 38.563 12.773 16.379 +HETATM 109 H HOH A 37 29.887 38.681 6.361 +HETATM 110 H HOH A 37 29.633 37.071 6.452 +HETATM 111 O HOH A 37 30.299 37.801 6.597 +HETATM 112 H HOH A 38 27.289 25.681 29.446 +HETATM 113 H HOH A 38 27.381 24.053 29.358 +HETATM 114 O HOH A 38 27.709 24.863 29.841 +HETATM 115 H HOH A 39 19.551 21.877 35.201 +HETATM 116 H HOH A 39 19.329 20.322 34.753 +HETATM 117 O HOH A 39 18.868 21.177 34.990 +HETATM 118 H HOH A 40 5.168 13.668 37.596 +HETATM 119 H HOH A 40 3.741 12.875 37.555 +HETATM 120 O HOH A 40 4.544 13.080 38.113 +HETATM 121 H HOH A 41 34.532 38.887 38.550 +HETATM 122 H HOH A 41 33.602 37.566 38.789 +HETATM 123 O HOH A 41 33.616 38.502 38.437 +HETATM 124 H HOH A 42 26.216 4.885 -0.000 +HETATM 125 H HOH A 42 25.071 5.498 0.990 +HETATM 126 O HOH A 42 25.371 4.683 0.496 +HETATM 127 H HOH A 43 39.842 33.308 32.947 +HETATM 128 H HOH A 43 38.210 33.315 33.009 +HETATM 129 O HOH A 43 39.017 33.803 32.676 +HETATM 130 H HOH A 44 27.568 18.621 10.382 +HETATM 131 H HOH A 44 26.851 19.882 9.631 +HETATM 132 O HOH A 44 26.695 18.996 10.067 +HETATM 133 H HOH A 45 11.657 15.636 13.621 +HETATM 134 H HOH A 45 10.453 14.911 12.791 +HETATM 135 O HOH A 45 11.215 14.762 13.420 +HETATM 136 H HOH A 46 17.835 36.139 3.342 +HETATM 137 H HOH A 46 17.380 35.281 4.655 +HETATM 138 O HOH A 46 17.798 36.133 4.342 +HETATM 139 H HOH A 47 12.904 23.295 21.509 +HETATM 140 H HOH A 47 12.025 24.448 22.260 +HETATM 141 O HOH A 47 12.926 24.217 21.895 +HETATM 142 H HOH A 48 25.669 10.339 2.918 +HETATM 143 H HOH A 48 26.149 11.842 3.339 +HETATM 144 O HOH A 48 25.997 10.911 3.670 +HETATM 145 H HOH A 49 9.323 18.528 23.541 +HETATM 146 H HOH A 49 10.114 17.099 23.543 +HETATM 147 O HOH A 49 9.214 17.533 23.548 +HETATM 148 H HOH A 50 13.659 32.403 25.838 +HETATM 149 H HOH A 50 12.456 31.351 26.174 +HETATM 150 O HOH A 50 13.432 31.535 26.282 +HETATM 151 H HOH A 51 8.566 7.263 20.617 +HETATM 152 H HOH A 51 7.065 7.305 21.259 +HETATM 153 O HOH A 51 7.659 7.679 20.548 +HETATM 154 H HOH A 52 31.862 19.179 0.000 +HETATM 155 H HOH A 52 32.868 20.462 0.091 +HETATM 156 O HOH A 52 32.820 19.465 0.044 +HETATM 157 H HOH A 53 37.522 33.303 30.544 +HETATM 158 H HOH A 53 37.844 34.904 30.526 +HETATM 159 O HOH A 53 37.303 34.176 30.107 +HETATM 160 H HOH A 54 10.132 5.660 11.245 +HETATM 161 H HOH A 54 11.748 5.892 11.240 +HETATM 162 O HOH A 54 11.023 5.205 11.242 +HETATM 163 H HOH A 55 30.331 31.565 14.196 +HETATM 164 H HOH A 55 29.631 30.133 14.549 +HETATM 165 O HOH A 55 29.622 30.913 13.925 +HETATM 166 H HOH A 56 14.185 40.000 37.691 +HETATM 167 H HOH A 56 14.517 39.602 36.143 +HETATM 168 O HOH A 56 14.577 39.300 37.093 +HETATM 169 H HOH A 57 12.415 29.734 8.269 +HETATM 170 H HOH A 57 13.297 30.185 9.568 +HETATM 171 O HOH A 57 13.195 29.498 8.850 +HETATM 172 H HOH A 58 40.001 22.078 36.127 +HETATM 173 H HOH A 58 40.000 22.870 37.556 +HETATM 174 O HOH A 58 39.443 22.346 36.913 +HETATM 175 H HOH A 59 28.226 12.269 2.758 +HETATM 176 H HOH A 59 27.294 12.186 1.420 +HETATM 177 O HOH A 59 28.184 11.952 1.810 +HETATM 178 H HOH A 60 12.995 3.932 19.360 +HETATM 179 H HOH A 60 13.803 3.849 17.944 +HETATM 180 O HOH A 60 13.896 3.986 18.930 +HETATM 181 H HOH A 61 27.237 4.224 23.149 +HETATM 182 H HOH A 61 26.149 4.170 24.365 +HETATM 183 O HOH A 61 26.712 4.772 23.800 +HETATM 184 H HOH A 62 38.337 34.598 19.545 +HETATM 185 H HOH A 62 39.092 36.028 19.769 +HETATM 186 O HOH A 62 39.201 35.091 19.441 +HETATM 187 H HOH A 63 11.746 35.887 35.978 +HETATM 188 H HOH A 63 13.154 36.197 35.210 +HETATM 189 O HOH A 63 12.179 36.417 35.249 +HETATM 190 H HOH A 64 2.631 11.179 0.951 +HETATM 191 H HOH A 64 3.287 10.025 -0.000 +HETATM 192 O HOH A 64 2.461 10.554 0.189 +HETATM 193 H HOH A 65 26.029 5.903 21.250 +HETATM 194 H HOH A 65 25.143 6.881 22.212 +HETATM 195 O HOH A 65 25.813 6.855 21.471 +HETATM 196 H HOH A 66 9.049 18.154 3.219 +HETATM 197 H HOH A 66 7.497 18.560 3.527 +HETATM 198 O HOH A 66 8.415 18.916 3.354 +HETATM 199 H HOH A 67 22.650 32.742 28.587 +HETATM 200 H HOH A 67 23.906 32.654 27.547 +HETATM 201 O HOH A 67 23.447 32.204 28.312 +HETATM 202 H HOH A 68 17.409 10.992 10.023 +HETATM 203 H HOH A 68 18.663 9.974 10.262 +HETATM 204 O HOH A 68 17.673 10.035 10.144 +HETATM 205 H HOH A 69 31.086 36.107 31.845 +HETATM 206 H HOH A 69 29.746 36.288 32.760 +HETATM 207 O HOH A 69 30.237 35.673 32.145 +HETATM 208 H HOH A 70 22.487 10.222 30.634 +HETATM 209 H HOH A 70 23.689 9.995 29.552 +HETATM 210 O HOH A 70 23.360 10.575 30.297 +HETATM 211 H HOH A 71 18.738 23.350 29.890 +HETATM 212 H HOH A 71 19.016 22.552 28.492 +HETATM 213 O HOH A 71 18.372 23.136 28.984 +HETATM 214 H HOH A 72 25.126 6.760 13.759 +HETATM 215 H HOH A 72 24.772 8.105 14.615 +HETATM 216 O HOH A 72 25.375 7.310 14.556 +HETATM 217 H HOH A 73 18.760 5.007 37.299 +HETATM 218 H HOH A 73 19.666 5.290 35.971 +HETATM 219 O HOH A 73 18.757 5.039 36.299 +HETATM 220 H HOH A 74 30.896 1.338 35.105 +HETATM 221 H HOH A 74 31.496 0.450 36.337 +HETATM 222 O HOH A 74 31.044 1.307 36.094 +HETATM 223 H HOH A 75 12.317 2.802 27.509 +HETATM 224 H HOH A 75 12.338 3.019 29.127 +HETATM 225 O HOH A 75 12.327 2.338 28.395 +HETATM 226 H HOH A 76 22.282 16.147 30.286 +HETATM 227 H HOH A 76 22.749 16.027 28.725 +HETATM 228 O HOH A 76 22.678 16.641 29.511 +HETATM 229 H HOH A 77 33.599 8.339 33.968 +HETATM 230 H HOH A 77 33.259 6.758 34.192 +HETATM 231 O HOH A 77 33.993 7.428 34.086 +HETATM 232 H HOH A 78 39.902 37.856 5.632 +HETATM 233 H HOH A 78 38.861 38.945 6.261 +HETATM 234 O HOH A 78 38.937 38.072 5.781 +HETATM 235 H HOH A 79 26.357 34.310 21.267 +HETATM 236 H HOH A 79 27.896 34.531 21.766 +HETATM 237 O HOH A 79 27.198 33.849 21.551 +HETATM 238 H HOH A 80 23.085 16.797 4.124 +HETATM 239 H HOH A 80 22.478 18.235 4.604 +HETATM 240 O HOH A 80 22.506 17.568 3.860 +HETATM 241 H HOH A 81 3.280 27.892 33.848 +HETATM 242 H HOH A 81 4.004 26.666 33.048 +HETATM 243 O HOH A 81 3.742 27.010 33.949 +HETATM 244 H HOH A 82 37.090 6.820 26.882 +HETATM 245 H HOH A 82 35.687 7.652 26.953 +HETATM 246 O HOH A 82 36.097 6.759 26.772 +HETATM 247 H HOH A 83 23.621 30.984 18.786 +HETATM 248 H HOH A 83 24.113 29.427 18.792 +HETATM 249 O HOH A 83 24.402 30.374 18.652 +HETATM 250 H HOH A 84 8.714 29.536 18.889 +HETATM 251 H HOH A 84 7.720 30.817 19.083 +HETATM 252 O HOH A 84 8.656 30.534 18.875 +HETATM 253 H HOH A 85 20.434 36.682 24.342 +HETATM 254 H HOH A 85 20.312 35.182 23.707 +HETATM 255 O HOH A 85 20.101 36.149 23.564 +HETATM 256 H HOH A 86 34.225 0.712 10.833 +HETATM 257 H HOH A 86 34.015 0.075 12.322 +HETATM 258 O HOH A 86 33.759 -0.000 11.359 +HETATM 259 H HOH A 87 31.133 11.433 27.168 +HETATM 260 H HOH A 87 32.241 11.326 28.362 +HETATM 261 O HOH A 87 31.938 10.937 27.493 +HETATM 262 H HOH A 88 15.544 35.675 7.241 +HETATM 263 H HOH A 88 16.671 36.856 7.241 +HETATM 264 O HOH A 88 16.526 35.868 7.241 +HETATM 265 H HOH A 89 10.869 15.743 2.870 +HETATM 266 H HOH A 89 9.256 15.531 3.018 +HETATM 267 O HOH A 89 10.016 16.156 3.192 +HETATM 268 H HOH A 90 7.908 25.145 18.706 +HETATM 269 H HOH A 90 9.381 24.452 18.839 +HETATM 270 O HOH A 90 8.865 25.300 18.953 +HETATM 271 H HOH A 91 0.092 20.635 10.186 +HETATM 272 H HOH A 91 0.836 19.309 9.590 +HETATM 273 O HOH A 91 -0.005 19.657 10.004 +HETATM 274 H HOH A 92 20.853 17.648 20.576 +HETATM 275 H HOH A 92 20.516 17.647 22.173 +HETATM 276 O HOH A 92 21.066 17.222 21.455 +HETATM 277 H HOH A 93 38.846 26.660 22.454 +HETATM 278 H HOH A 93 37.366 26.104 22.045 +HETATM 279 O HOH A 93 37.863 26.843 22.498 +HETATM 280 H HOH A 94 20.185 27.689 27.410 +HETATM 281 H HOH A 94 20.289 26.090 27.096 +HETATM 282 O HOH A 94 19.956 26.775 27.744 +HETATM 283 H HOH A 95 20.361 38.244 22.795 +HETATM 284 H HOH A 95 21.725 38.977 23.311 +HETATM 285 O HOH A 95 20.821 39.124 22.912 +HETATM 286 H HOH A 96 39.603 24.548 18.565 +HETATM 287 H HOH A 96 39.825 22.931 18.609 +HETATM 288 O HOH A 96 39.146 23.663 18.658 +HETATM 289 H HOH A 97 18.055 5.260 0.903 +HETATM 290 H HOH A 97 18.269 5.404 2.516 +HETATM 291 O HOH A 97 17.779 5.764 1.722 +HETATM 292 H HOH A 98 20.716 20.034 20.170 +HETATM 293 H HOH A 98 21.713 20.524 21.367 +HETATM 294 O HOH A 98 21.621 19.917 20.578 +HETATM 295 H HOH A 99 5.476 14.161 22.007 +HETATM 296 H HOH A 99 4.342 13.101 21.498 +HETATM 297 O HOH A 99 4.531 14.063 21.693 +HETATM 298 H HOH A 100 27.233 28.851 3.265 +HETATM 299 H HOH A 100 27.611 30.275 3.968 +HETATM 300 O HOH A 100 26.895 29.588 3.850 +HETATM 301 H HOH A 101 26.631 28.384 35.033 +HETATM 302 H HOH A 101 27.544 29.657 35.494 +HETATM 303 O HOH A 101 26.611 29.341 35.324 +HETATM 304 H HOH A 102 30.644 25.723 5.820 +HETATM 305 H HOH A 102 29.498 26.572 5.025 +HETATM 306 O HOH A 102 29.851 26.322 5.926 +HETATM 307 H HOH A 103 33.254 7.976 13.312 +HETATM 308 H HOH A 103 32.890 6.641 14.178 +HETATM 309 O HOH A 103 33.592 7.089 13.626 +HETATM 310 H HOH A 104 17.558 22.563 20.438 +HETATM 311 H HOH A 104 18.302 21.956 19.118 +HETATM 312 O HOH A 104 18.423 22.216 20.076 +HETATM 313 H HOH A 105 10.253 5.171 38.994 +HETATM 314 H HOH A 105 9.270 5.999 40.000 +HETATM 315 O HOH A 105 9.730 6.014 39.113 +HETATM 316 H HOH A 106 34.157 31.579 16.829 +HETATM 317 H HOH A 106 35.082 31.348 15.503 +HETATM 318 O HOH A 106 35.010 31.184 16.487 +HETATM 319 H HOH A 107 18.720 29.876 14.341 +HETATM 320 H HOH A 107 19.019 28.365 13.798 +HETATM 321 O HOH A 107 18.881 28.927 14.613 +HETATM 322 H HOH A 108 17.052 15.527 32.109 +HETATM 323 H HOH A 108 16.167 14.406 32.901 +HETATM 324 O HOH A 108 16.684 14.598 32.067 +HETATM 325 H HOH A 109 11.710 33.412 25.991 +HETATM 326 H HOH A 109 10.780 34.754 25.991 +HETATM 327 O HOH A 109 11.697 34.397 26.165 +HETATM 328 H HOH A 110 17.225 39.670 20.251 +HETATM 329 H HOH A 110 17.374 39.987 21.846 +HETATM 330 O HOH A 110 17.844 40.000 20.964 +HETATM 331 H HOH A 111 18.373 2.244 18.421 +HETATM 332 H HOH A 111 19.918 1.752 18.228 +HETATM 333 O HOH A 111 19.091 1.648 18.780 +HETATM 334 H HOH A 112 19.983 10.191 23.063 +HETATM 335 H HOH A 112 19.684 11.764 23.382 +HETATM 336 O HOH A 112 20.350 11.025 23.475 +HETATM 337 H HOH A 113 7.825 14.844 35.124 +HETATM 338 H HOH A 113 9.114 15.845 35.085 +HETATM 339 O HOH A 113 8.599 15.158 34.574 +HETATM 340 H HOH A 114 7.550 26.047 10.872 +HETATM 341 H HOH A 114 8.723 26.913 11.607 +HETATM 342 O HOH A 114 8.419 25.992 11.365 +HETATM 343 H HOH A 115 9.665 26.342 31.888 +HETATM 344 H HOH A 115 11.119 25.674 31.562 +HETATM 345 O HOH A 115 10.541 26.478 31.424 +HETATM 346 H HOH A 116 0.004 2.025 30.931 +HETATM 347 H HOH A 116 1.329 2.977 31.013 +HETATM 348 O HOH A 116 0.335 2.952 31.114 +HETATM 349 H HOH A 117 32.567 31.263 1.410 +HETATM 350 H HOH A 117 32.723 32.445 2.525 +HETATM 351 O HOH A 117 32.667 32.248 1.547 +HETATM 352 H HOH A 118 28.512 17.704 0.140 +HETATM 353 H HOH A 118 28.915 18.884 1.194 +HETATM 354 O HOH A 118 28.681 18.684 0.243 +HETATM 355 H HOH A 119 22.792 13.452 39.021 +HETATM 356 H HOH A 119 24.191 14.049 38.427 +HETATM 357 O HOH A 119 23.434 13.420 38.255 +HETATM 358 H HOH A 120 12.222 28.026 33.350 +HETATM 359 H HOH A 120 11.751 29.503 33.862 +HETATM 360 O HOH A 120 11.997 28.579 34.152 +HETATM 361 H HOH A 121 0.676 29.638 34.200 +HETATM 362 H HOH A 121 0.550 30.853 33.116 +HETATM 363 O HOH A 121 0.235 30.514 34.002 +HETATM 364 H HOH A 122 15.945 13.841 12.938 +HETATM 365 H HOH A 122 16.203 12.245 13.169 +HETATM 366 O HOH A 122 15.570 13.002 13.332 +HETATM 367 H HOH A 123 23.547 5.721 19.586 +HETATM 368 H HOH A 123 24.974 4.927 19.585 +HETATM 369 O HOH A 123 24.542 5.828 19.582 +HETATM 370 H HOH A 124 14.259 24.164 13.030 +HETATM 371 H HOH A 124 12.683 24.018 13.433 +HETATM 372 O HOH A 124 13.413 24.665 13.213 +HETATM 373 H HOH A 125 24.833 7.166 31.154 +HETATM 374 H HOH A 125 23.787 6.009 30.670 +HETATM 375 O HOH A 125 24.646 6.184 31.150 +HETATM 376 H HOH A 126 27.242 5.876 11.630 +HETATM 377 H HOH A 126 27.284 5.751 13.257 +HETATM 378 O HOH A 126 26.697 5.922 12.467 +HETATM 379 H HOH A 127 13.358 8.452 25.112 +HETATM 380 H HOH A 127 12.034 9.317 25.520 +HETATM 381 O HOH A 127 12.371 8.547 24.980 +HETATM 382 H HOH A 128 24.097 33.485 25.437 +HETATM 383 H HOH A 128 24.219 33.142 23.845 +HETATM 384 O HOH A 128 24.535 32.893 24.760 +HETATM 385 H HOH A 129 10.051 18.251 0.037 +HETATM 386 H HOH A 129 10.976 17.493 1.149 +HETATM 387 O HOH A 129 10.959 17.875 0.226 +HETATM 388 H HOH A 130 22.586 29.325 32.259 +HETATM 389 H HOH A 130 23.180 27.817 32.457 +HETATM 390 O HOH A 130 22.371 28.350 32.211 +HETATM 391 H HOH A 131 7.175 24.408 13.278 +HETATM 392 H HOH A 131 5.578 24.555 12.968 +HETATM 393 O HOH A 131 6.286 23.954 13.339 +HETATM 394 H HOH A 132 2.230 21.635 28.279 +HETATM 395 H HOH A 132 1.845 21.430 29.852 +HETATM 396 O HOH A 132 2.247 22.056 29.185 +HETATM 397 H HOH A 133 5.470 22.490 21.897 +HETATM 398 H HOH A 133 6.231 21.845 23.190 +HETATM 399 O HOH A 133 5.497 21.712 22.525 +HETATM 400 H HOH A 134 36.598 10.688 40.000 +HETATM 401 H HOH A 134 36.255 9.183 39.467 +HETATM 402 O HOH A 134 35.904 10.113 39.564 +HETATM 403 H HOH A 135 10.343 31.419 29.564 +HETATM 404 H HOH A 135 11.878 30.861 29.558 +HETATM 405 O HOH A 135 11.308 31.682 29.532 +HETATM 406 H HOH A 136 3.784 3.643 20.297 +HETATM 407 H HOH A 136 2.910 2.263 20.269 +HETATM 408 O HOH A 136 3.817 2.658 20.127 +HETATM 409 H HOH A 137 24.504 24.282 23.623 +HETATM 410 H HOH A 137 25.915 24.314 24.446 +HETATM 411 O HOH A 137 25.071 24.814 24.253 +HETATM 412 H HOH A 138 14.487 3.091 8.094 +HETATM 413 H HOH A 138 13.335 2.260 7.289 +HETATM 414 O HOH A 138 13.587 2.660 8.169 +HETATM 415 H HOH A 139 19.262 2.299 0.110 +HETATM 416 H HOH A 139 20.882 2.477 -0.000 +HETATM 417 O HOH A 139 20.136 1.815 0.059 +HETATM 418 H HOH A 140 15.242 31.009 22.768 +HETATM 419 H HOH A 140 16.447 29.909 22.722 +HETATM 420 O HOH A 140 16.234 30.883 22.780 +HETATM 421 H HOH A 141 37.027 14.991 33.672 +HETATM 422 H HOH A 141 37.037 16.036 34.927 +HETATM 423 O HOH A 141 36.562 15.774 34.088 +HETATM 424 H HOH A 142 14.467 18.703 24.002 +HETATM 425 H HOH A 142 14.687 20.157 23.293 +HETATM 426 O HOH A 142 15.126 19.293 23.536 +HETATM 427 H HOH A 143 2.356 7.638 37.562 +HETATM 428 H HOH A 143 2.443 9.210 37.127 +HETATM 429 O HOH A 143 2.875 8.314 37.037 +HETATM 430 H HOH A 144 37.997 13.345 26.873 +HETATM 431 H HOH A 144 39.444 12.592 26.944 +HETATM 432 O HOH A 144 38.988 13.480 26.901 +HETATM 433 H HOH A 145 14.855 35.115 24.541 +HETATM 434 H HOH A 145 16.245 35.612 23.841 +HETATM 435 O HOH A 145 15.684 34.816 24.067 +HETATM 436 H HOH A 146 27.557 26.089 26.447 +HETATM 437 H HOH A 146 26.519 24.830 26.507 +HETATM 438 O HOH A 146 27.397 25.179 26.831 +HETATM 439 H HOH A 147 -0.007 26.213 7.263 +HETATM 440 H HOH A 147 1.286 25.276 7.608 +HETATM 441 O HOH A 147 0.322 25.272 7.343 +HETATM 442 H HOH A 148 26.789 40.003 33.046 +HETATM 443 H HOH A 148 25.703 39.093 32.233 +HETATM 444 O HOH A 148 26.625 39.113 32.620 +HETATM 445 H HOH A 149 28.883 9.718 2.441 +HETATM 446 H HOH A 149 27.387 9.430 1.853 +HETATM 447 O HOH A 149 27.939 9.494 2.684 +HETATM 448 H HOH A 150 39.732 18.493 38.930 +HETATM 449 H HOH A 150 38.953 19.450 40.000 +HETATM 450 O HOH A 150 39.812 19.304 39.510 +HETATM 451 H HOH A 151 9.949 6.059 30.018 +HETATM 452 H HOH A 151 9.185 7.485 29.797 +HETATM 453 O HOH A 151 9.383 6.759 30.454 +HETATM 454 H HOH A 152 17.165 8.218 36.910 +HETATM 455 H HOH A 152 18.652 8.793 36.558 +HETATM 456 O HOH A 152 17.943 8.144 36.286 +HETATM 457 H HOH A 153 31.077 25.202 40.006 +HETATM 458 H HOH A 153 32.205 24.025 39.904 +HETATM 459 O HOH A 153 32.028 25.000 39.772 +HETATM 460 H HOH A 154 25.442 22.765 7.773 +HETATM 461 H HOH A 154 26.152 24.216 7.536 +HETATM 462 O HOH A 154 26.246 23.324 7.976 +HETATM 463 H HOH A 155 23.988 31.503 14.487 +HETATM 464 H HOH A 155 23.063 32.445 15.449 +HETATM 465 O HOH A 155 23.936 32.380 14.966 +HETATM 466 H HOH A 156 2.051 27.227 0.249 +HETATM 467 H HOH A 156 0.984 28.403 0.630 +HETATM 468 O HOH A 156 1.954 28.180 0.536 +HETATM 469 H HOH A 157 29.279 30.698 21.338 +HETATM 470 H HOH A 157 30.108 30.358 19.973 +HETATM 471 O HOH A 157 29.203 30.544 20.353 +HETATM 472 H HOH A 158 2.050 4.847 36.584 +HETATM 473 H HOH A 158 3.273 5.177 37.615 +HETATM 474 O HOH A 158 2.670 5.559 36.916 +HETATM 475 H HOH A 159 34.620 37.651 16.493 +HETATM 476 H HOH A 159 34.010 38.798 17.482 +HETATM 477 O HOH A 159 34.018 37.821 17.273 +HETATM 478 H HOH A 160 22.847 6.263 2.108 +HETATM 479 H HOH A 160 21.960 5.063 2.771 +HETATM 480 O HOH A 160 22.723 5.690 2.919 +HETATM 481 H HOH A 161 14.898 6.489 10.322 +HETATM 482 H HOH A 161 16.017 7.306 9.457 +HETATM 483 O HOH A 161 15.856 6.775 10.288 +HETATM 484 H HOH A 162 32.140 2.908 17.297 +HETATM 485 H HOH A 162 32.013 2.812 18.922 +HETATM 486 O HOH A 162 31.523 2.705 18.058 +HETATM 487 H HOH A 163 14.707 9.453 28.266 +HETATM 488 H HOH A 163 13.272 9.965 28.853 +HETATM 489 O HOH A 163 13.763 9.188 28.460 +HETATM 490 H HOH A 164 13.169 38.938 39.898 +HETATM 491 H HOH A 164 11.919 39.983 40.000 +HETATM 492 O HOH A 164 12.392 39.333 39.407 +HETATM 493 H HOH A 165 22.194 18.781 29.349 +HETATM 494 H HOH A 165 22.130 18.315 30.913 +HETATM 495 O HOH A 165 22.044 19.090 30.288 +HETATM 496 H HOH A 166 32.979 28.075 19.647 +HETATM 497 H HOH A 166 32.402 29.082 18.500 +HETATM 498 O HOH A 166 32.258 28.211 18.968 +HETATM 499 H HOH A 167 22.904 40.009 10.704 +HETATM 500 H HOH A 167 23.031 38.570 9.943 +HETATM 501 O HOH A 167 23.299 39.532 9.918 +HETATM 502 H HOH A 168 30.863 35.552 3.665 +HETATM 503 H HOH A 168 30.779 37.031 4.352 +HETATM 504 O HOH A 168 31.397 36.329 3.999 +HETATM 505 H HOH A 169 21.513 16.187 25.868 +HETATM 506 H HOH A 169 23.084 15.751 25.786 +HETATM 507 O HOH A 169 22.248 15.891 25.258 +HETATM 508 H HOH A 170 25.935 34.126 16.181 +HETATM 509 H HOH A 170 27.344 33.447 16.650 +HETATM 510 O HOH A 170 26.608 33.416 15.974 +HETATM 511 H HOH A 171 25.690 3.603 21.533 +HETATM 512 H HOH A 171 26.129 2.276 20.688 +HETATM 513 O HOH A 171 25.452 2.656 21.317 +HETATM 514 H HOH A 172 12.842 7.577 30.069 +HETATM 515 H HOH A 172 11.702 6.917 31.033 +HETATM 516 O HOH A 172 11.863 7.405 30.176 +HETATM 517 H HOH A 173 18.587 32.012 28.821 +HETATM 518 H HOH A 173 18.581 31.440 30.350 +HETATM 519 O HOH A 173 18.934 31.296 29.426 +HETATM 520 H HOH A 174 2.156 24.138 9.277 +HETATM 521 H HOH A 174 0.560 23.794 9.247 +HETATM 522 O HOH A 174 1.337 24.011 9.837 +HETATM 523 H HOH A 175 0.506 29.017 29.470 +HETATM 524 H HOH A 175 0.520 27.764 30.518 +HETATM 525 O HOH A 175 0.431 28.756 30.433 +HETATM 526 H HOH A 176 38.326 21.563 15.681 +HETATM 527 H HOH A 176 37.716 20.140 16.201 +HETATM 528 O HOH A 176 38.543 20.610 15.894 +HETATM 529 H HOH A 177 4.604 26.531 3.955 +HETATM 530 H HOH A 177 5.090 27.040 2.481 +HETATM 531 O HOH A 177 4.574 26.340 2.974 +HETATM 532 H HOH A 178 35.857 10.426 12.016 +HETATM 533 H HOH A 178 34.928 9.240 12.646 +HETATM 534 O HOH A 178 35.801 9.446 12.206 +HETATM 535 H HOH A 179 1.605 28.487 11.625 +HETATM 536 H HOH A 179 3.206 28.161 11.630 +HETATM 537 O HOH A 179 2.293 27.765 11.541 +HETATM 538 H HOH A 180 34.729 5.308 18.546 +HETATM 539 H HOH A 180 36.112 5.780 17.817 +HETATM 540 O HOH A 180 35.416 5.064 17.861 +HETATM 541 H HOH A 181 12.450 12.984 10.177 +HETATM 542 H HOH A 181 13.317 11.997 9.208 +HETATM 543 O HOH A 181 12.615 12.707 9.230 +HETATM 544 H HOH A 182 33.310 9.646 15.596 +HETATM 545 H HOH A 182 32.678 8.695 16.763 +HETATM 546 O HOH A 182 33.194 9.532 16.582 +HETATM 547 H HOH A 183 25.648 18.873 38.725 +HETATM 548 H HOH A 183 26.658 20.153 38.639 +HETATM 549 O HOH A 183 25.700 19.868 38.644 +HETATM 550 H HOH A 184 36.201 17.285 10.044 +HETATM 551 H HOH A 184 37.737 17.473 10.568 +HETATM 552 O HOH A 184 36.925 17.950 10.234 +HETATM 553 H HOH A 185 12.654 32.473 4.915 +HETATM 554 H HOH A 185 11.055 32.327 5.212 +HETATM 555 O HOH A 185 11.793 32.972 5.016 +HETATM 556 H HOH A 186 28.590 38.538 38.658 +HETATM 557 H HOH A 186 28.242 40.001 38.021 +HETATM 558 O HOH A 186 28.250 39.016 37.848 +HETATM 559 H HOH A 187 6.696 24.372 9.729 +HETATM 560 H HOH A 187 5.449 24.426 8.676 +HETATM 561 O HOH A 187 6.166 23.847 9.063 +HETATM 562 H HOH A 188 15.846 21.817 6.871 +HETATM 563 H HOH A 188 15.369 23.035 7.849 +HETATM 564 O HOH A 188 16.056 22.744 7.184 +HETATM 565 H HOH A 189 12.126 39.100 30.208 +HETATM 566 H HOH A 189 10.675 38.350 30.214 +HETATM 567 O HOH A 189 11.136 39.237 30.201 +HETATM 568 H HOH A 190 17.805 8.226 22.525 +HETATM 569 H HOH A 190 17.534 9.815 22.260 +HETATM 570 O HOH A 190 18.233 9.101 22.297 +HETATM 571 H HOH A 191 31.320 14.489 18.111 +HETATM 572 H HOH A 191 32.363 14.415 16.856 +HETATM 573 O HOH A 191 31.927 13.891 17.587 +HETATM 574 H HOH A 192 31.704 6.315 39.694 +HETATM 575 H HOH A 192 31.467 4.724 39.974 +HETATM 576 O HOH A 192 31.015 5.604 39.834 +HETATM 577 H HOH A 193 24.712 20.483 5.522 +HETATM 578 H HOH A 193 24.665 22.114 5.460 +HETATM 579 O HOH A 193 24.116 21.280 5.423 +HETATM 580 H HOH A 194 27.838 16.992 27.425 +HETATM 581 H HOH A 194 26.618 16.860 28.503 +HETATM 582 O HOH A 194 26.844 16.983 27.538 +HETATM 583 H HOH A 195 35.333 0.068 19.285 +HETATM 584 H HOH A 195 36.589 0.025 18.243 +HETATM 585 O HOH A 195 36.216 0.476 19.052 +HETATM 586 H HOH A 196 37.040 19.122 38.964 +HETATM 587 H HOH A 196 37.373 17.590 38.506 +HETATM 588 O HOH A 196 36.730 18.172 39.003 +HETATM 589 H HOH A 197 25.007 11.541 26.922 +HETATM 590 H HOH A 197 25.067 9.910 26.973 +HETATM 591 O HOH A 197 25.467 10.753 27.332 +HETATM 592 H HOH A 198 23.225 34.295 4.133 +HETATM 593 H HOH A 198 22.728 32.826 4.643 +HETATM 594 O HOH A 198 23.180 33.674 4.916 +HETATM 595 H HOH A 199 5.521 38.281 2.053 +HETATM 596 H HOH A 199 5.003 38.763 3.524 +HETATM 597 O HOH A 199 4.789 38.198 2.729 +HETATM 598 H HOH A 200 10.257 39.544 37.529 +HETATM 599 H HOH A 200 9.917 39.837 39.099 +HETATM 600 O HOH A 200 10.275 39.163 38.454 +HETATM 601 H HOH A 201 30.066 24.005 29.649 +HETATM 602 H HOH A 201 29.532 24.304 28.135 +HETATM 603 O HOH A 201 30.214 24.549 28.823 +HETATM 604 H HOH A 202 14.636 29.221 32.718 +HETATM 605 H HOH A 202 15.845 30.309 32.571 +HETATM 606 O HOH A 202 14.879 30.189 32.795 +HETATM 607 H HOH A 203 28.806 28.582 15.873 +HETATM 608 H HOH A 203 27.787 29.850 15.726 +HETATM 609 O HOH A 203 27.900 28.870 15.562 +HETATM 610 H HOH A 204 35.526 22.668 30.379 +HETATM 611 H HOH A 204 35.918 22.224 31.901 +HETATM 612 O HOH A 204 35.505 22.941 31.341 +HETATM 613 H HOH A 205 28.737 32.654 1.163 +HETATM 614 H HOH A 205 29.695 31.331 1.158 +HETATM 615 O HOH A 205 28.754 31.657 1.244 +HETATM 616 H HOH A 206 1.005 25.289 13.706 +HETATM 617 H HOH A 206 1.528 26.834 13.621 +HETATM 618 O HOH A 206 1.813 25.877 13.665 +HETATM 619 H HOH A 207 20.821 1.998 2.797 +HETATM 620 H HOH A 207 20.587 3.469 2.127 +HETATM 621 O HOH A 207 20.278 2.518 2.138 +HETATM 622 H HOH A 208 0.654 17.624 39.716 +HETATM 623 H HOH A 208 0.658 19.151 39.138 +HETATM 624 O HOH A 208 0.152 18.488 39.689 +HETATM 625 H HOH A 209 20.167 1.892 20.684 +HETATM 626 H HOH A 209 19.749 3.392 20.190 +HETATM 627 O HOH A 209 20.460 2.847 20.634 +HETATM 628 H HOH A 210 17.371 36.843 26.663 +HETATM 629 H HOH A 210 17.833 36.108 25.280 +HETATM 630 O HOH A 210 17.148 36.704 25.698 +HETATM 631 H HOH A 211 4.155 10.683 32.726 +HETATM 632 H HOH A 211 4.387 9.111 32.349 +HETATM 633 O HOH A 211 4.703 10.045 32.185 +HETATM 634 H HOH A 212 10.339 5.946 32.902 +HETATM 635 H HOH A 212 11.927 5.588 32.771 +HETATM 636 O HOH A 212 11.007 5.204 32.840 +HETATM 637 H HOH A 213 39.574 16.595 18.936 +HETATM 638 H HOH A 213 38.687 17.920 19.288 +HETATM 639 O HOH A 213 39.425 17.560 18.719 +HETATM 640 H HOH A 214 31.158 -0.002 16.987 +HETATM 641 H HOH A 214 32.634 0.688 16.870 +HETATM 642 O HOH A 214 31.808 0.616 17.429 +HETATM 643 H HOH A 215 17.062 15.142 16.509 +HETATM 644 H HOH A 215 16.130 15.338 17.835 +HETATM 645 O HOH A 215 16.914 15.695 17.329 +HETATM 646 H HOH A 216 13.095 21.748 34.647 +HETATM 647 H HOH A 216 14.359 22.767 34.826 +HETATM 648 O HOH A 216 13.868 21.997 35.232 +HETATM 649 H HOH A 217 30.085 33.675 9.418 +HETATM 650 H HOH A 217 31.141 34.559 10.296 +HETATM 651 O HOH A 217 31.011 33.704 9.795 +HETATM 652 H HOH A 218 25.015 20.507 10.826 +HETATM 653 H HOH A 218 23.947 20.901 11.997 +HETATM 654 O HOH A 218 24.845 21.106 11.608 +HETATM 655 H HOH A 219 21.042 7.117 0.987 +HETATM 656 H HOH A 219 19.853 7.110 2.107 +HETATM 657 O HOH A 219 20.173 6.699 1.255 +HETATM 658 H HOH A 220 29.511 37.202 37.173 +HETATM 659 H HOH A 220 30.455 36.196 36.300 +HETATM 660 O HOH A 220 29.545 36.604 36.373 +HETATM 661 H HOH A 221 15.898 40.000 28.806 +HETATM 662 H HOH A 221 16.380 38.475 28.475 +HETATM 663 O HOH A 221 16.364 39.193 29.170 +HETATM 664 H HOH A 222 22.252 20.435 14.404 +HETATM 665 H HOH A 222 23.400 19.305 14.672 +HETATM 666 O HOH A 222 23.233 20.242 14.368 +HETATM 667 H HOH A 223 37.697 15.567 22.544 +HETATM 668 H HOH A 223 39.257 16.025 22.387 +HETATM 669 O HOH A 223 38.637 15.243 22.430 +HETATM 670 H HOH A 224 11.017 -0.001 23.659 +HETATM 671 H HOH A 224 11.905 0.012 22.289 +HETATM 672 O HOH A 224 11.260 0.531 22.848 +HETATM 673 H HOH A 225 17.033 28.777 12.948 +HETATM 674 H HOH A 225 15.486 29.040 13.402 +HETATM 675 O HOH A 225 16.247 29.390 12.857 +HETATM 676 H HOH A 226 16.609 17.440 30.463 +HETATM 677 H HOH A 226 17.514 18.782 30.686 +HETATM 678 O HOH A 226 17.121 17.979 31.133 +HETATM 679 H HOH A 227 15.436 30.665 16.637 +HETATM 680 H HOH A 227 16.320 32.034 16.526 +HETATM 681 O HOH A 227 15.394 31.660 16.542 +HETATM 682 H HOH A 228 23.993 0.919 21.375 +HETATM 683 H HOH A 228 23.061 0.003 22.353 +HETATM 684 O HOH A 228 23.144 0.891 21.903 +HETATM 685 H HOH A 229 17.635 -0.000 18.729 +HETATM 686 H HOH A 229 16.605 0.002 19.997 +HETATM 687 O HOH A 229 17.461 0.376 19.640 +HETATM 688 H HOH A 230 4.349 39.610 23.210 +HETATM 689 H HOH A 230 2.810 39.169 23.533 +HETATM 690 O HOH A 230 3.687 38.861 23.165 +HETATM 691 H HOH A 231 32.355 11.853 5.341 +HETATM 692 H HOH A 231 32.615 10.266 5.055 +HETATM 693 O HOH A 231 33.028 11.176 5.042 +HETATM 694 H HOH A 232 1.201 19.550 14.401 +HETATM 695 H HOH A 232 1.382 17.989 13.955 +HETATM 696 O HOH A 232 0.954 18.861 13.719 +HETATM 697 H HOH A 233 11.249 29.429 10.109 +HETATM 698 H HOH A 233 9.981 29.349 11.135 +HETATM 699 O HOH A 233 10.350 29.809 10.328 +HETATM 700 H HOH A 234 21.488 17.705 0.967 +HETATM 701 H HOH A 234 20.524 16.548 1.599 +HETATM 702 O HOH A 234 21.376 16.721 1.105 +HETATM 703 H HOH A 235 25.549 25.068 13.515 +HETATM 704 H HOH A 235 23.947 25.377 13.600 +HETATM 705 O HOH A 235 24.682 24.781 13.923 +HETATM 706 H HOH A 236 13.155 22.293 27.474 +HETATM 707 H HOH A 236 14.776 22.407 27.307 +HETATM 708 O HOH A 236 13.918 22.919 27.309 +HETATM 709 H HOH A 237 8.972 16.038 -0.001 +HETATM 710 H HOH A 237 8.614 16.844 1.374 +HETATM 711 O HOH A 237 8.231 16.348 0.595 +HETATM 712 H HOH A 238 32.396 5.809 8.188 +HETATM 713 H HOH A 238 32.247 6.759 9.508 +HETATM 714 O HOH A 238 32.873 6.183 8.984 +HETATM 715 H HOH A 239 31.929 2.574 9.070 +HETATM 716 H HOH A 239 30.595 1.669 9.337 +HETATM 717 O HOH A 239 31.168 2.091 8.635 +HETATM 718 H HOH A 240 14.970 19.464 10.918 +HETATM 719 H HOH A 240 13.708 18.513 10.506 +HETATM 720 O HOH A 240 14.673 18.521 10.766 +HETATM 721 H HOH A 241 2.626 37.871 8.828 +HETATM 722 H HOH A 241 3.540 36.578 9.228 +HETATM 723 O HOH A 241 3.555 37.556 9.022 +HETATM 724 H HOH A 242 4.111 6.697 34.760 +HETATM 725 H HOH A 242 2.967 7.861 34.715 +HETATM 726 O HOH A 242 3.903 7.627 34.455 +HETATM 727 H HOH A 243 1.721 3.723 19.130 +HETATM 728 H HOH A 243 2.943 4.141 18.130 +HETATM 729 O HOH A 243 2.337 4.462 18.857 +HETATM 730 H HOH A 244 32.041 21.529 22.037 +HETATM 731 H HOH A 244 32.797 20.244 21.370 +HETATM 732 O HOH A 244 31.921 20.596 21.696 +HETATM 733 H HOH A 245 6.801 0.398 16.626 +HETATM 734 H HOH A 245 5.516 1.157 17.287 +HETATM 735 O HOH A 245 6.151 1.150 16.516 +HETATM 736 H HOH A 246 4.826 30.597 30.715 +HETATM 737 H HOH A 246 6.377 30.929 30.326 +HETATM 738 O HOH A 246 5.464 31.318 30.443 +HETATM 739 H HOH A 247 32.429 33.986 18.034 +HETATM 740 H HOH A 247 31.700 33.204 19.267 +HETATM 741 O HOH A 247 31.867 34.098 18.854 +HETATM 742 H HOH A 248 0.458 20.822 32.838 +HETATM 743 H HOH A 248 0.069 20.919 31.255 +HETATM 744 O HOH A 248 0.000 20.358 32.079 +HETATM 745 H HOH A 249 37.716 17.013 1.045 +HETATM 746 H HOH A 249 38.647 18.025 0.164 +HETATM 747 O HOH A 249 38.128 17.170 0.148 +HETATM 748 H HOH A 250 38.801 32.951 6.617 +HETATM 749 H HOH A 250 39.607 32.800 8.029 +HETATM 750 O HOH A 250 38.758 32.587 7.547 +HETATM 751 H HOH A 251 34.984 5.195 14.720 +HETATM 752 H HOH A 251 34.895 5.384 13.100 +HETATM 753 O HOH A 251 34.409 5.063 13.912 +HETATM 754 H HOH A 252 25.287 30.250 38.028 +HETATM 755 H HOH A 252 26.821 30.744 37.763 +HETATM 756 O HOH A 252 25.872 30.833 37.464 +HETATM 757 H HOH A 253 10.927 22.965 14.236 +HETATM 758 H HOH A 253 10.911 23.121 15.861 +HETATM 759 O HOH A 253 11.414 22.748 15.082 +HETATM 760 H HOH A 254 20.502 31.108 6.662 +HETATM 761 H HOH A 254 20.824 32.709 6.663 +HETATM 762 O HOH A 254 21.229 31.795 6.666 +HETATM 763 H HOH A 255 37.907 31.838 20.798 +HETATM 764 H HOH A 255 36.514 31.496 21.578 +HETATM 765 O HOH A 255 37.049 31.327 20.751 +HETATM 766 H HOH A 256 29.010 15.160 13.114 +HETATM 767 H HOH A 256 29.806 16.312 13.954 +HETATM 768 O HOH A 256 29.808 15.349 13.687 +HETATM 769 H HOH A 257 14.501 2.564 29.310 +HETATM 770 H HOH A 257 16.003 1.959 29.098 +HETATM 771 O HOH A 257 15.153 1.871 29.617 +HETATM 772 H HOH A 258 38.925 13.096 11.548 +HETATM 773 H HOH A 258 40.001 12.378 10.553 +HETATM 774 O HOH A 258 39.139 12.881 10.595 +HETATM 775 H HOH A 259 9.567 23.940 28.745 +HETATM 776 H HOH A 259 10.285 25.383 29.011 +HETATM 777 O HOH A 259 9.463 24.838 29.174 +HETATM 778 H HOH A 260 7.837 34.430 13.091 +HETATM 779 H HOH A 260 8.480 35.884 13.466 +HETATM 780 O HOH A 260 8.440 34.919 13.723 +HETATM 781 H HOH A 261 35.225 5.184 32.328 +HETATM 782 H HOH A 261 33.620 4.879 32.327 +HETATM 783 O HOH A 261 34.530 4.464 32.324 +HETATM 784 H HOH A 262 31.991 11.924 0.005 +HETATM 785 H HOH A 262 32.084 13.554 0.000 +HETATM 786 O HOH A 262 31.461 12.772 0.002 +HETATM 787 H HOH A 263 22.371 36.388 35.927 +HETATM 788 H HOH A 263 23.994 36.213 35.907 +HETATM 789 O HOH A 263 23.240 36.850 35.748 +HETATM 790 H HOH A 264 30.179 32.480 7.461 +HETATM 791 H HOH A 264 29.622 30.991 7.834 +HETATM 792 O HOH A 264 29.388 31.961 7.787 +HETATM 793 H HOH A 265 7.242 32.678 35.752 +HETATM 794 H HOH A 265 8.701 31.988 35.501 +HETATM 795 O HOH A 265 7.774 31.836 35.843 +HETATM 796 H HOH A 266 12.208 38.037 26.608 +HETATM 797 H HOH A 266 11.889 39.474 25.900 +HETATM 798 O HOH A 266 12.298 39.029 26.696 +HETATM 799 H HOH A 267 33.190 16.865 12.312 +HETATM 800 H HOH A 267 34.099 16.158 13.470 +HETATM 801 O HOH A 267 33.268 16.076 12.921 +HETATM 802 H HOH A 268 27.409 31.481 12.508 +HETATM 803 H HOH A 268 26.015 31.818 11.728 +HETATM 804 O HOH A 268 26.761 31.160 11.817 +HETATM 805 H HOH A 269 39.998 3.895 22.664 +HETATM 806 H HOH A 269 39.998 2.494 21.825 +HETATM 807 O HOH A 269 39.812 2.913 22.713 +HETATM 808 H HOH A 270 27.215 32.966 36.898 +HETATM 809 H HOH A 270 28.588 32.927 36.014 +HETATM 810 O HOH A 270 27.755 32.427 36.251 +HETATM 811 H HOH A 271 24.707 25.434 10.510 +HETATM 812 H HOH A 271 23.117 25.743 10.720 +HETATM 813 O HOH A 271 24.028 26.150 10.676 +HETATM 814 H HOH A 272 17.147 16.439 27.849 +HETATM 815 H HOH A 272 17.334 17.215 26.424 +HETATM 816 O HOH A 272 17.334 17.322 27.418 +HETATM 817 H HOH A 273 7.182 2.662 10.648 +HETATM 818 H HOH A 273 6.350 2.817 12.044 +HETATM 819 O HOH A 273 7.261 2.738 11.642 +HETATM 820 H HOH A 274 3.746 25.594 20.569 +HETATM 821 H HOH A 274 3.528 27.169 20.941 +HETATM 822 O HOH A 274 3.665 26.518 20.195 +HETATM 823 H HOH A 275 33.080 1.829 30.781 +HETATM 824 H HOH A 275 32.319 2.645 31.973 +HETATM 825 O HOH A 275 32.581 2.665 31.009 +HETATM 826 H HOH A 276 28.141 9.031 33.807 +HETATM 827 H HOH A 276 27.081 8.392 32.741 +HETATM 828 O HOH A 276 27.194 9.050 33.485 +HETATM 829 H HOH A 277 37.087 6.238 6.708 +HETATM 830 H HOH A 277 36.255 4.974 6.094 +HETATM 831 O HOH A 277 37.141 5.436 6.113 +HETATM 832 H HOH A 278 5.512 36.444 27.653 +HETATM 833 H HOH A 278 5.796 34.840 27.780 +HETATM 834 O HOH A 278 5.094 35.550 27.819 +HETATM 835 H HOH A 279 15.351 25.141 10.348 +HETATM 836 H HOH A 279 14.423 24.724 9.071 +HETATM 837 O HOH A 279 15.332 24.646 9.479 +HETATM 838 H HOH A 280 36.626 24.839 32.166 +HETATM 839 H HOH A 280 38.229 25.067 32.377 +HETATM 840 O HOH A 280 37.324 25.221 32.772 +HETATM 841 H HOH A 281 23.623 26.955 39.317 +HETATM 842 H HOH A 281 22.169 27.253 40.000 +HETATM 843 O HOH A 281 23.005 27.670 39.646 +HETATM 844 H HOH A 282 10.381 27.746 37.493 +HETATM 845 H HOH A 282 8.851 27.895 36.943 +HETATM 846 O HOH A 282 9.813 28.062 36.732 +HETATM 847 H HOH A 283 20.548 32.211 16.074 +HETATM 848 H HOH A 283 20.477 30.762 15.324 +HETATM 849 O HOH A 283 21.080 31.510 15.598 +HETATM 850 H HOH A 284 30.022 19.766 23.958 +HETATM 851 H HOH A 284 29.883 20.110 22.368 +HETATM 852 O HOH A 284 30.323 20.376 23.225 +HETATM 853 H HOH A 285 22.580 35.735 28.414 +HETATM 854 H HOH A 285 22.665 37.294 27.933 +HETATM 855 O HOH A 285 23.199 36.489 28.190 +HETATM 856 H HOH A 286 7.644 14.364 40.051 +HETATM 857 H HOH A 286 7.916 15.971 39.943 +HETATM 858 O HOH A 286 7.216 15.258 39.914 +HETATM 859 H HOH A 287 33.403 28.193 9.374 +HETATM 860 H HOH A 287 34.745 27.744 10.190 +HETATM 861 O HOH A 287 33.921 27.415 9.729 +HETATM 862 H HOH A 288 20.261 17.785 29.881 +HETATM 863 H HOH A 288 18.770 17.176 29.610 +HETATM 864 O HOH A 288 19.310 18.015 29.675 +HETATM 865 H HOH A 289 6.942 9.040 4.501 +HETATM 866 H HOH A 289 7.715 10.472 4.648 +HETATM 867 O HOH A 289 7.837 9.485 4.544 +HETATM 868 H HOH A 290 17.641 21.672 11.735 +HETATM 869 H HOH A 290 16.234 21.269 12.458 +HETATM 870 O HOH A 290 16.932 21.979 12.370 +HETATM 871 H HOH A 291 28.316 11.581 35.572 +HETATM 872 H HOH A 291 28.662 11.508 37.166 +HETATM 873 O HOH A 291 28.431 10.971 36.356 +HETATM 874 H HOH A 292 35.982 3.324 31.121 +HETATM 875 H HOH A 292 35.256 1.867 31.262 +HETATM 876 O HOH A 292 35.247 2.740 30.776 +HETATM 877 H HOH A 293 23.499 19.542 38.560 +HETATM 878 H HOH A 293 22.076 18.868 38.991 +HETATM 879 O HOH A 293 23.065 18.846 39.132 +HETATM 880 H HOH A 294 33.151 31.663 20.991 +HETATM 881 H HOH A 294 33.245 33.117 21.727 +HETATM 882 O HOH A 294 33.514 32.157 21.782 +HETATM 883 H HOH A 295 27.335 24.439 11.102 +HETATM 884 H HOH A 295 28.202 24.114 9.757 +HETATM 885 O HOH A 295 28.248 24.235 10.748 +HETATM 886 H HOH A 296 4.692 7.128 4.893 +HETATM 887 H HOH A 296 3.138 7.247 5.381 +HETATM 888 O HOH A 296 3.907 7.742 4.978 +HETATM 889 H HOH A 297 28.255 24.026 6.916 +HETATM 890 H HOH A 297 27.665 22.569 6.473 +HETATM 891 O HOH A 297 28.371 23.036 7.004 +HETATM 892 H HOH A 298 32.969 39.913 22.490 +HETATM 893 H HOH A 298 33.074 38.698 23.576 +HETATM 894 O HOH A 298 32.475 39.399 23.191 +HETATM 895 H HOH A 299 7.014 17.554 23.471 +HETATM 896 H HOH A 299 7.673 17.529 21.977 +HETATM 897 O HOH A 299 7.264 16.971 22.698 +HETATM 898 H HOH A 300 35.639 9.161 29.232 +HETATM 899 H HOH A 300 36.273 10.301 28.250 +HETATM 900 O HOH A 300 35.847 9.398 28.283 +HETATM 901 H HOH A 301 25.307 17.496 32.883 +HETATM 902 H HOH A 301 25.401 15.885 33.130 +HETATM 903 O HOH A 301 24.973 16.734 33.438 +HETATM 904 H HOH A 302 11.152 36.563 18.902 +HETATM 905 H HOH A 302 11.415 35.307 19.911 +HETATM 906 O HOH A 302 11.707 35.747 19.063 +HETATM 907 H HOH A 303 22.726 36.937 0.861 +HETATM 908 H HOH A 303 23.990 35.982 0.466 +HETATM 909 O HOH A 303 23.114 36.019 0.946 +HETATM 910 H HOH A 304 11.559 34.411 39.001 +HETATM 911 H HOH A 304 12.706 33.385 39.549 +HETATM 912 O HOH A 304 12.003 33.527 38.853 +HETATM 913 H HOH A 305 25.901 8.587 25.426 +HETATM 914 H HOH A 305 26.817 7.235 25.408 +HETATM 915 O HOH A 305 25.882 7.587 25.418 +HETATM 916 H HOH A 306 8.085 39.097 36.993 +HETATM 917 H HOH A 306 7.308 37.726 36.566 +HETATM 918 O HOH A 306 7.189 38.672 36.865 +HETATM 919 H HOH A 307 39.338 11.717 37.467 +HETATM 920 H HOH A 307 40.008 10.549 36.543 +HETATM 921 O HOH A 307 39.157 11.021 36.772 +HETATM 922 H HOH A 308 7.079 35.348 38.814 +HETATM 923 H HOH A 308 6.138 34.027 39.007 +HETATM 924 O HOH A 308 6.377 34.922 39.384 +HETATM 925 H HOH A 309 2.813 32.311 15.833 +HETATM 926 H HOH A 309 1.337 32.653 16.442 +HETATM 927 O HOH A 309 1.874 32.568 15.603 +HETATM 928 H HOH A 310 9.733 13.859 22.863 +HETATM 929 H HOH A 310 8.114 13.868 22.650 +HETATM 930 O HOH A 310 8.921 13.286 22.750 +HETATM 931 H HOH A 311 39.616 31.036 4.090 +HETATM 932 H HOH A 311 39.028 31.007 5.614 +HETATM 933 O HOH A 311 39.540 31.547 4.946 +HETATM 934 H HOH A 312 30.188 37.259 24.106 +HETATM 935 H HOH A 312 30.462 35.969 23.143 +HETATM 936 O HOH A 312 29.850 36.738 23.321 +HETATM 937 H HOH A 313 3.754 4.325 25.208 +HETATM 938 H HOH A 313 4.732 3.696 26.354 +HETATM 939 O HOH A 313 4.508 3.692 25.380 +HETATM 940 H HOH A 314 39.584 0.608 35.596 +HETATM 941 H HOH A 314 39.383 0.004 34.092 +HETATM 942 O HOH A 314 39.969 -0.000 34.902 +HETATM 943 H HOH A 315 11.614 31.799 22.205 +HETATM 944 H HOH A 315 13.238 31.827 22.374 +HETATM 945 O HOH A 315 12.368 31.762 22.861 +HETATM 946 H HOH A 316 9.232 19.094 8.057 +HETATM 947 H HOH A 316 9.042 17.848 7.018 +HETATM 948 O HOH A 316 8.849 18.177 7.942 +HETATM 949 H HOH A 317 19.349 19.199 32.253 +HETATM 950 H HOH A 317 20.906 18.961 32.683 +HETATM 951 O HOH A 317 19.980 19.116 33.024 +HETATM 952 H HOH A 318 34.280 25.759 19.901 +HETATM 953 H HOH A 318 32.934 25.889 20.816 +HETATM 954 O HOH A 318 33.387 25.356 20.102 +HETATM 955 H HOH A 319 6.990 7.633 12.724 +HETATM 956 H HOH A 319 5.821 7.204 13.779 +HETATM 957 O HOH A 319 6.066 7.262 12.812 +HETATM 958 H HOH A 320 15.967 12.491 7.714 +HETATM 959 H HOH A 320 16.959 11.348 7.101 +HETATM 960 O HOH A 320 16.908 12.151 7.693 +HETATM 961 H HOH A 321 35.639 15.644 24.103 +HETATM 962 H HOH A 321 34.263 15.221 24.874 +HETATM 963 O HOH A 321 34.654 15.803 24.161 +HETATM 964 H HOH A 322 7.613 29.897 26.675 +HETATM 965 H HOH A 322 9.171 30.369 26.804 +HETATM 966 O HOH A 322 8.564 29.628 26.520 +HETATM 967 H HOH A 323 19.028 38.515 15.692 +HETATM 968 H HOH A 323 18.222 39.903 15.389 +HETATM 969 O HOH A 323 18.628 39.334 16.104 +HETATM 970 H HOH A 324 37.969 39.632 2.129 +HETATM 971 H HOH A 324 36.412 40.000 2.456 +HETATM 972 O HOH A 324 37.145 39.340 2.615 +HETATM 973 H HOH A 325 31.848 10.646 22.896 +HETATM 974 H HOH A 325 31.147 9.710 24.036 +HETATM 975 O HOH A 325 31.046 10.091 23.117 +HETATM 976 H HOH A 326 2.653 15.524 24.623 +HETATM 977 H HOH A 326 2.500 14.570 23.307 +HETATM 978 O HOH A 326 2.378 15.496 23.662 +HETATM 979 H HOH A 327 36.481 16.666 31.530 +HETATM 980 H HOH A 327 35.013 17.232 31.967 +HETATM 981 O HOH A 327 35.879 16.863 32.304 +HETATM 982 H HOH A 328 14.315 6.913 23.027 +HETATM 983 H HOH A 328 15.868 7.185 22.604 +HETATM 984 O HOH A 328 15.004 7.618 22.859 +HETATM 985 H HOH A 329 17.861 37.923 9.367 +HETATM 986 H HOH A 329 17.251 36.930 10.511 +HETATM 987 O HOH A 329 18.034 37.105 9.915 +HETATM 988 H HOH A 330 31.210 6.859 0.001 +HETATM 989 H HOH A 330 30.090 8.047 0.030 +HETATM 990 O HOH A 330 30.230 7.058 -0.000 +HETATM 991 H HOH A 331 29.974 8.324 32.817 +HETATM 992 H HOH A 331 31.350 7.501 32.506 +HETATM 993 O HOH A 331 30.380 7.414 32.730 +HETATM 994 H HOH A 332 28.608 34.236 24.248 +HETATM 995 H HOH A 332 29.468 35.391 25.018 +HETATM 996 O HOH A 332 28.610 35.191 24.546 +HETATM 997 H HOH A 333 5.045 10.000 13.459 +HETATM 998 H HOH A 333 6.552 9.794 12.866 +HETATM 999 O HOH A 333 5.819 9.370 13.397 +HETATM 1000 H HOH A 334 4.206 38.770 32.714 +HETATM 1001 H HOH A 334 5.028 37.360 32.735 +HETATM 1002 O HOH A 334 4.119 37.774 32.736 +HETATM 1003 H HOH A 335 37.977 29.295 17.549 +HETATM 1004 H HOH A 335 39.259 28.638 16.779 +HETATM 1005 O HOH A 335 38.586 28.502 17.505 +HETATM 1006 H HOH A 336 0.801 22.266 14.909 +HETATM 1007 H HOH A 336 0.040 23.609 15.441 +HETATM 1008 O HOH A 336 0.421 23.151 14.639 +HETATM 1009 H HOH A 337 16.866 26.361 20.306 +HETATM 1010 H HOH A 337 17.307 24.907 19.706 +HETATM 1011 O HOH A 337 17.572 25.652 20.317 +HETATM 1012 H HOH A 338 11.044 32.572 36.747 +HETATM 1013 H HOH A 338 12.655 32.800 36.881 +HETATM 1014 O HOH A 338 11.911 32.144 37.004 +HETATM 1015 H HOH A 339 29.392 22.310 18.795 +HETATM 1016 H HOH A 339 28.308 23.530 18.853 +HETATM 1017 O HOH A 339 29.281 23.304 18.831 +HETATM 1018 H HOH A 340 16.943 17.104 23.156 +HETATM 1019 H HOH A 340 17.624 17.605 21.759 +HETATM 1020 O HOH A 340 17.069 16.892 22.187 +HETATM 1021 H HOH A 341 3.568 20.488 21.590 +HETATM 1022 H HOH A 341 4.985 19.702 21.791 +HETATM 1023 O HOH A 341 3.995 19.592 21.710 +HETATM 1024 H HOH A 342 26.186 39.500 39.279 +HETATM 1025 H HOH A 342 26.063 39.999 37.730 +HETATM 1026 O HOH A 342 25.577 39.569 38.489 +HETATM 1027 H HOH A 343 21.478 37.161 7.528 +HETATM 1028 H HOH A 343 21.990 36.851 9.047 +HETATM 1029 O HOH A 343 21.188 36.922 8.454 +HETATM 1030 H HOH A 344 21.028 21.856 32.399 +HETATM 1031 H HOH A 344 20.248 23.287 32.308 +HETATM 1032 O HOH A 344 20.380 22.463 32.858 +HETATM 1033 H HOH A 345 20.795 27.267 29.718 +HETATM 1034 H HOH A 345 21.948 26.205 30.173 +HETATM 1035 O HOH A 345 21.671 27.165 30.189 +HETATM 1036 H HOH A 346 11.305 29.603 36.241 +HETATM 1037 H HOH A 346 9.780 30.178 36.131 +HETATM 1038 O HOH A 346 10.733 30.420 36.313 +HETATM 1039 H HOH A 347 7.078 31.674 22.468 +HETATM 1040 H HOH A 347 5.835 31.568 23.521 +HETATM 1041 O HOH A 347 6.640 32.099 23.260 +HETATM 1042 H HOH A 348 33.797 13.110 35.984 +HETATM 1043 H HOH A 348 33.979 12.334 37.408 +HETATM 1044 O HOH A 348 33.867 12.214 36.422 +HETATM 1045 H HOH A 349 9.538 8.839 35.247 +HETATM 1046 H HOH A 349 9.355 8.028 33.842 +HETATM 1047 O HOH A 349 9.551 8.919 34.250 +HETATM 1048 H HOH A 350 9.597 34.039 33.697 +HETATM 1049 H HOH A 350 9.629 35.106 34.932 +HETATM 1050 O HOH A 350 9.638 34.136 34.691 +HETATM 1051 H HOH A 351 8.935 26.762 38.826 +HETATM 1052 H HOH A 351 10.336 26.342 39.553 +HETATM 1053 O HOH A 351 9.467 26.821 39.671 +HETATM 1054 H HOH A 352 31.179 23.376 31.981 +HETATM 1055 H HOH A 352 32.691 22.778 32.131 +HETATM 1056 O HOH A 352 31.719 22.544 32.109 +HETATM 1057 H HOH A 353 34.576 23.968 38.391 +HETATM 1058 H HOH A 353 33.992 25.463 38.689 +HETATM 1059 O HOH A 353 33.775 24.562 38.316 +HETATM 1060 H HOH A 354 34.301 2.261 39.993 +HETATM 1061 H HOH A 354 35.454 2.180 38.839 +HETATM 1062 O HOH A 354 35.023 1.693 39.598 +HETATM 1063 H HOH A 355 5.892 30.793 37.099 +HETATM 1064 H HOH A 355 6.846 30.066 38.207 +HETATM 1065 O HOH A 355 6.604 30.105 37.239 +HETATM 1066 H HOH A 356 31.109 35.525 34.311 +HETATM 1067 H HOH A 356 32.140 36.670 33.768 +HETATM 1068 O HOH A 356 31.306 36.506 34.294 +HETATM 1069 H HOH A 357 1.966 33.032 25.644 +HETATM 1070 H HOH A 357 2.530 32.653 24.159 +HETATM 1071 O HOH A 357 2.561 32.415 25.129 +HETATM 1072 H HOH A 358 4.339 18.645 5.643 +HETATM 1073 H HOH A 358 3.198 17.830 4.806 +HETATM 1074 O HOH A 358 3.730 18.675 4.851 +HETATM 1075 H HOH A 359 17.764 37.166 39.474 +HETATM 1076 H HOH A 359 16.811 38.383 40.000 +HETATM 1077 O HOH A 359 16.833 37.530 39.480 +HETATM 1078 H HOH A 360 32.211 10.153 34.055 +HETATM 1079 H HOH A 360 33.339 11.330 33.951 +HETATM 1080 O HOH A 360 33.004 10.482 33.541 +HETATM 1081 H HOH A 361 1.906 37.769 19.708 +HETATM 1082 H HOH A 361 0.442 38.470 19.887 +HETATM 1083 O HOH A 361 1.402 38.633 19.665 +HETATM 1084 H HOH A 362 23.247 7.051 27.585 +HETATM 1085 H HOH A 362 24.054 8.048 28.596 +HETATM 1086 O HOH A 362 23.149 7.746 28.298 +HETATM 1087 H HOH A 363 21.262 37.948 30.113 +HETATM 1088 H HOH A 363 22.215 39.098 30.772 +HETATM 1089 O HOH A 363 22.185 38.331 30.132 +HETATM 1090 H HOH A 364 1.332 12.049 39.738 +HETATM 1091 H HOH A 364 1.936 11.819 38.238 +HETATM 1092 O HOH A 364 1.218 12.268 38.768 +HETATM 1093 H HOH A 365 36.336 2.590 12.948 +HETATM 1094 H HOH A 365 34.814 2.957 13.413 +HETATM 1095 O HOH A 365 35.754 3.292 13.360 +HETATM 1096 H HOH A 366 26.991 29.155 17.656 +HETATM 1097 H HOH A 366 28.365 28.348 18.015 +HETATM 1098 O HOH A 366 27.965 29.251 17.862 +HETATM 1099 H HOH A 367 30.858 19.116 28.915 +HETATM 1100 H HOH A 367 29.227 19.195 28.893 +HETATM 1101 O HOH A 367 30.016 18.729 29.292 +HETATM 1102 H HOH A 368 16.594 23.559 27.758 +HETATM 1103 H HOH A 368 16.849 25.026 27.086 +HETATM 1104 O HOH A 368 17.277 24.158 27.338 +HETATM 1105 H HOH A 369 28.834 38.213 13.039 +HETATM 1106 H HOH A 369 28.525 36.617 12.895 +HETATM 1107 O HOH A 369 28.596 37.482 12.400 +HETATM 1108 H HOH A 370 12.384 1.956 9.873 +HETATM 1109 H HOH A 370 12.583 1.919 11.493 +HETATM 1110 O HOH A 370 12.502 2.514 10.694 +HETATM 1111 H HOH A 371 1.454 8.411 28.760 +HETATM 1112 H HOH A 371 0.050 9.241 28.681 +HETATM 1113 O HOH A 371 1.046 9.322 28.710 +HETATM 1114 H HOH A 372 33.270 15.067 1.070 +HETATM 1115 H HOH A 372 33.939 14.142 2.237 +HETATM 1116 O HOH A 372 34.131 14.758 1.474 +HETATM 1117 H HOH A 373 35.834 21.660 21.480 +HETATM 1118 H HOH A 373 36.078 23.247 21.779 +HETATM 1119 O HOH A 373 36.437 22.325 21.920 +HETATM 1120 H HOH A 374 31.429 26.401 27.832 +HETATM 1121 H HOH A 374 32.858 26.290 28.614 +HETATM 1122 O HOH A 374 31.913 25.965 28.591 +HETATM 1123 H HOH A 375 11.065 10.617 11.423 +HETATM 1124 H HOH A 375 12.402 10.468 10.498 +HETATM 1125 O HOH A 375 11.913 11.062 11.135 +HETATM 1126 H HOH A 376 34.486 9.745 35.605 +HETATM 1127 H HOH A 376 34.897 10.365 37.058 +HETATM 1128 O HOH A 376 34.682 9.525 36.561 +HETATM 1129 H HOH A 377 16.374 7.459 26.780 +HETATM 1130 H HOH A 377 16.984 7.419 28.295 +HETATM 1131 O HOH A 377 16.802 8.002 27.504 +HETATM 1132 H HOH A 378 30.931 27.121 22.778 +HETATM 1133 H HOH A 378 30.509 26.929 21.213 +HETATM 1134 O HOH A 378 31.273 26.936 21.857 +HETATM 1135 H HOH A 379 30.048 18.207 26.626 +HETATM 1136 H HOH A 379 29.698 19.785 26.394 +HETATM 1137 O HOH A 379 29.341 18.909 26.715 +HETATM 1138 H HOH A 380 29.551 25.824 30.774 +HETATM 1139 H HOH A 380 30.607 27.030 31.088 +HETATM 1140 O HOH A 380 29.912 26.699 30.450 +HETATM 1141 H HOH A 381 15.332 40.000 2.367 +HETATM 1142 H HOH A 381 14.447 38.634 2.234 +HETATM 1143 O HOH A 381 14.444 39.581 2.554 +HETATM 1144 H HOH A 382 3.557 13.544 24.941 +HETATM 1145 H HOH A 382 3.495 14.345 26.363 +HETATM 1146 O HOH A 382 4.051 13.746 25.787 +HETATM 1147 H HOH A 383 37.936 11.047 10.436 +HETATM 1148 H HOH A 383 38.737 11.325 9.040 +HETATM 1149 O HOH A 383 37.937 10.887 9.448 +HETATM 1150 H HOH A 384 39.376 31.524 22.881 +HETATM 1151 H HOH A 384 38.975 29.946 23.007 +HETATM 1152 O HOH A 384 38.617 30.873 22.902 +HETATM 1153 H HOH A 385 24.529 37.427 2.022 +HETATM 1154 H HOH A 385 24.869 37.885 3.552 +HETATM 1155 O HOH A 385 24.135 37.679 2.906 +HETATM 1156 H HOH A 386 10.421 20.011 15.641 +HETATM 1157 H HOH A 386 10.473 21.014 16.928 +HETATM 1158 O HOH A 386 10.288 20.953 15.947 +HETATM 1159 H HOH A 387 2.306 3.570 6.942 +HETATM 1160 H HOH A 387 0.780 3.025 6.740 +HETATM 1161 O HOH A 387 1.736 2.754 6.844 +HETATM 1162 H HOH A 388 6.838 0.308 36.618 +HETATM 1163 H HOH A 388 6.364 0.351 38.180 +HETATM 1164 O HOH A 388 6.912 0.809 37.480 +HETATM 1165 H HOH A 389 29.955 27.994 24.581 +HETATM 1166 H HOH A 389 28.398 27.795 25.029 +HETATM 1167 O HOH A 389 29.335 27.480 25.173 +HETATM 1168 H HOH A 390 9.218 22.897 17.248 +HETATM 1169 H HOH A 390 8.029 22.921 16.129 +HETATM 1170 O HOH A 390 8.710 22.348 16.583 +HETATM 1171 H HOH A 391 25.247 11.247 19.897 +HETATM 1172 H HOH A 391 24.305 12.008 18.801 +HETATM 1173 O HOH A 391 24.512 11.914 19.774 +HETATM 1174 H HOH A 392 17.486 33.541 29.974 +HETATM 1175 H HOH A 392 16.113 32.778 30.423 +HETATM 1176 O HOH A 392 16.501 33.646 30.114 +HETATM 1177 H HOH A 393 23.758 11.672 8.946 +HETATM 1178 H HOH A 393 24.012 10.471 10.023 +HETATM 1179 O HOH A 393 23.368 10.849 9.359 +HETATM 1180 H HOH A 394 2.380 16.639 29.165 +HETATM 1181 H HOH A 394 1.499 16.001 30.383 +HETATM 1182 O HOH A 394 1.934 16.833 30.039 +HETATM 1183 H HOH A 395 4.476 10.227 21.144 +HETATM 1184 H HOH A 395 4.874 8.664 20.889 +HETATM 1185 O HOH A 395 4.133 9.288 21.135 +HETATM 1186 H HOH A 396 1.650 15.779 8.508 +HETATM 1187 H HOH A 396 0.873 14.501 9.164 +HETATM 1188 O HOH A 396 1.702 14.797 8.690 +HETATM 1189 H HOH A 397 33.012 3.533 38.152 +HETATM 1190 H HOH A 397 32.559 4.989 37.567 +HETATM 1191 O HOH A 397 32.303 4.026 37.648 +HETATM 1192 H HOH A 398 8.312 33.190 1.630 +HETATM 1193 H HOH A 398 8.347 34.372 2.756 +HETATM 1194 O HOH A 398 8.378 34.177 1.777 +HETATM 1195 H HOH A 399 0.625 12.469 4.560 +HETATM 1196 H HOH A 399 0.490 12.897 6.130 +HETATM 1197 O HOH A 399 0.014 12.855 5.252 +HETATM 1198 H HOH A 400 25.165 23.757 20.182 +HETATM 1199 H HOH A 400 24.442 23.055 21.467 +HETATM 1200 O HOH A 400 24.330 23.314 20.508 +HETATM 1201 H HOH A 401 8.705 35.440 26.248 +HETATM 1202 H HOH A 401 7.136 35.891 26.275 +HETATM 1203 O HOH A 401 7.760 35.113 26.215 +HETATM 1204 H HOH A 402 21.988 29.203 15.737 +HETATM 1205 H HOH A 402 20.518 28.801 16.325 +HETATM 1206 O HOH A 402 21.153 28.681 15.562 +HETATM 1207 H HOH A 403 23.075 35.141 16.149 +HETATM 1208 H HOH A 403 22.552 33.880 17.046 +HETATM 1209 O HOH A 403 22.274 34.606 16.418 +HETATM 1210 H HOH A 404 37.863 32.675 18.250 +HETATM 1211 H HOH A 404 37.049 33.802 17.393 +HETATM 1212 O HOH A 404 37.036 32.857 17.719 +HETATM 1213 H HOH A 405 15.780 28.351 16.396 +HETATM 1214 H HOH A 405 14.151 28.466 16.432 +HETATM 1215 O HOH A 405 14.924 27.833 16.410 +HETATM 1216 H HOH A 406 14.887 1.569 25.087 +HETATM 1217 H HOH A 406 14.798 1.244 23.490 +HETATM 1218 O HOH A 406 14.561 1.903 24.203 +HETATM 1219 H HOH A 407 32.572 16.404 32.673 +HETATM 1220 H HOH A 407 31.962 17.555 31.688 +HETATM 1221 O HOH A 407 32.298 16.615 31.735 +HETATM 1222 H HOH A 408 14.897 38.148 14.059 +HETATM 1223 H HOH A 408 15.594 39.617 13.907 +HETATM 1224 O HOH A 408 15.395 38.870 14.540 +HETATM 1225 H HOH A 409 37.006 26.371 35.872 +HETATM 1226 H HOH A 409 35.868 25.480 35.113 +HETATM 1227 O HOH A 409 36.544 26.207 35.000 +HETATM 1228 H HOH A 410 7.777 12.595 36.982 +HETATM 1229 H HOH A 410 6.293 12.149 36.469 +HETATM 1230 O HOH A 410 7.035 12.807 36.346 +HETATM 1231 H HOH A 411 32.645 20.951 25.497 +HETATM 1232 H HOH A 411 33.072 21.352 23.972 +HETATM 1233 O HOH A 411 32.331 21.366 24.642 +HETATM 1234 H HOH A 412 13.615 24.409 19.751 +HETATM 1235 H HOH A 412 14.259 22.979 19.296 +HETATM 1236 O HOH A 412 14.422 23.821 19.810 +HETATM 1237 H HOH A 413 14.092 6.377 25.162 +HETATM 1238 H HOH A 413 14.082 5.021 26.070 +HETATM 1239 O HOH A 413 13.511 5.716 25.636 +HETATM 1240 H HOH A 414 9.458 12.672 6.301 +HETATM 1241 H HOH A 414 8.036 11.869 6.317 +HETATM 1242 O HOH A 414 8.606 12.510 5.803 +HETATM 1243 H HOH A 415 15.549 20.926 29.054 +HETATM 1244 H HOH A 415 14.376 19.822 28.784 +HETATM 1245 O HOH A 415 14.592 20.798 28.794 +HETATM 1246 H HOH A 416 36.433 14.419 9.930 +HETATM 1247 H HOH A 416 37.547 13.546 9.115 +HETATM 1248 O HOH A 416 37.325 13.970 9.992 +HETATM 1249 H HOH A 417 10.091 34.263 18.498 +HETATM 1250 H HOH A 417 11.310 33.265 18.926 +HETATM 1251 O HOH A 417 10.514 33.372 18.331 +HETATM 1252 H HOH A 418 25.738 33.572 40.006 +HETATM 1253 H HOH A 418 26.146 32.574 38.781 +HETATM 1254 O HOH A 418 25.516 32.714 39.544 +HETATM 1255 H HOH A 419 12.400 38.934 7.733 +HETATM 1256 H HOH A 419 12.741 37.343 7.597 +HETATM 1257 O HOH A 419 12.603 38.194 7.092 +HETATM 1258 H HOH A 420 20.819 28.878 23.642 +HETATM 1259 H HOH A 420 19.385 28.180 23.288 +HETATM 1260 O HOH A 420 19.909 28.656 23.994 +HETATM 1261 H HOH A 421 13.289 35.720 4.935 +HETATM 1262 H HOH A 421 13.674 37.095 4.144 +HETATM 1263 O HOH A 421 14.028 36.357 4.717 +HETATM 1264 H HOH A 422 2.856 23.550 21.828 +HETATM 1265 H HOH A 422 3.333 24.897 22.619 +HETATM 1266 O HOH A 422 3.532 23.931 22.459 +HETATM 1267 H HOH A 423 16.754 28.689 4.999 +HETATM 1268 H HOH A 423 17.319 27.949 6.341 +HETATM 1269 O HOH A 423 17.077 27.822 5.379 +HETATM 1270 H HOH A 424 12.671 11.437 5.767 +HETATM 1271 H HOH A 424 11.406 12.370 5.324 +HETATM 1272 O HOH A 424 11.815 11.853 6.075 +HETATM 1273 H HOH A 425 33.729 28.860 5.445 +HETATM 1274 H HOH A 425 32.209 28.566 4.926 +HETATM 1275 O HOH A 425 33.010 28.168 5.371 +HETATM 1276 H HOH A 426 35.088 16.617 7.524 +HETATM 1277 H HOH A 426 34.246 15.370 6.890 +HETATM 1278 O HOH A 426 34.173 16.273 7.312 +HETATM 1279 H HOH A 427 37.941 34.734 23.161 +HETATM 1280 H HOH A 427 36.953 34.315 21.930 +HETATM 1281 O HOH A 427 37.275 34.060 22.842 +HETATM 1282 H HOH A 428 3.509 24.092 15.598 +HETATM 1283 H HOH A 428 4.589 23.294 16.528 +HETATM 1284 O HOH A 428 4.439 23.726 15.639 +HETATM 1285 H HOH A 429 35.971 24.276 7.076 +HETATM 1286 H HOH A 429 35.540 24.702 5.559 +HETATM 1287 O HOH A 429 35.260 24.199 6.376 +HETATM 1288 H HOH A 430 8.378 7.386 37.148 +HETATM 1289 H HOH A 430 7.768 7.346 38.662 +HETATM 1290 O HOH A 430 8.073 6.790 37.891 +HETATM 1291 H HOH A 431 6.923 25.009 28.043 +HETATM 1292 H HOH A 431 5.371 25.514 27.975 +HETATM 1293 O HOH A 431 6.325 25.811 28.004 +HETATM 1294 H HOH A 432 33.081 23.396 22.560 +HETATM 1295 H HOH A 432 32.824 23.405 20.947 +HETATM 1296 O HOH A 432 33.323 23.839 21.696 +HETATM 1297 H HOH A 433 29.321 -0.000 19.506 +HETATM 1298 H HOH A 433 28.836 1.559 19.521 +HETATM 1299 O HOH A 433 28.527 0.609 19.516 +HETATM 1300 H HOH A 434 17.588 25.037 10.848 +HETATM 1301 H HOH A 434 17.015 26.406 11.529 +HETATM 1302 O HOH A 434 17.237 25.446 11.691 +HETATM 1303 H HOH A 435 36.732 35.613 32.575 +HETATM 1304 H HOH A 435 36.168 34.138 32.992 +HETATM 1305 O HOH A 435 35.949 34.993 32.522 +HETATM 1306 H HOH A 436 10.733 29.252 2.206 +HETATM 1307 H HOH A 436 9.121 29.020 2.092 +HETATM 1308 O HOH A 436 9.835 29.659 2.376 +HETATM 1309 H HOH A 437 5.307 18.823 8.549 +HETATM 1310 H HOH A 437 6.124 17.834 9.558 +HETATM 1311 O HOH A 437 6.207 18.602 8.924 +HETATM 1312 H HOH A 438 1.622 31.525 39.359 +HETATM 1313 H HOH A 438 0.606 30.683 38.397 +HETATM 1314 O HOH A 438 0.722 31.093 39.301 +HETATM 1315 H HOH A 439 3.388 21.535 24.694 +HETATM 1316 H HOH A 439 4.414 22.693 24.169 +HETATM 1317 O HOH A 439 3.469 22.367 24.144 +HETATM 1318 H HOH A 440 12.129 34.527 3.495 +HETATM 1319 H HOH A 440 10.589 33.984 3.467 +HETATM 1320 O HOH A 440 11.167 34.800 3.484 +HETATM 1321 H HOH A 441 35.593 31.060 34.454 +HETATM 1322 H HOH A 441 34.246 30.367 35.064 +HETATM 1323 O HOH A 441 34.629 31.206 34.679 +HETATM 1324 H HOH A 442 6.483 38.415 25.596 +HETATM 1325 H HOH A 442 6.724 40.003 25.889 +HETATM 1326 O HOH A 442 7.173 39.118 25.770 +HETATM 1327 H HOH A 443 39.466 38.417 16.117 +HETATM 1328 H HOH A 443 39.650 39.919 15.504 +HETATM 1329 O HOH A 443 39.561 39.386 16.345 +HETATM 1330 H HOH A 444 20.279 13.049 32.930 +HETATM 1331 H HOH A 444 18.648 12.977 32.883 +HETATM 1332 O HOH A 444 19.435 13.577 33.024 +HETATM 1333 H HOH A 445 39.494 26.397 9.163 +HETATM 1334 H HOH A 445 37.996 25.755 9.058 +HETATM 1335 O HOH A 445 38.518 26.607 9.094 +HETATM 1336 H HOH A 446 27.112 23.687 36.318 +HETATM 1337 H HOH A 446 27.801 22.310 36.862 +HETATM 1338 O HOH A 446 27.076 22.688 36.288 +HETATM 1339 H HOH A 447 38.389 19.743 11.105 +HETATM 1340 H HOH A 447 37.714 21.188 11.456 +HETATM 1341 O HOH A 447 38.302 20.696 10.814 +HETATM 1342 H HOH A 448 25.085 10.209 21.829 +HETATM 1343 H HOH A 448 26.083 8.946 22.098 +HETATM 1344 O HOH A 448 25.870 9.887 22.358 +HETATM 1345 H HOH A 449 34.869 29.492 29.227 +HETATM 1346 H HOH A 449 34.009 28.610 30.299 +HETATM 1347 O HOH A 449 34.388 28.628 29.375 +HETATM 1348 H HOH A 450 26.349 34.684 25.160 +HETATM 1349 H HOH A 450 26.780 33.125 24.938 +HETATM 1350 O HOH A 450 26.444 33.951 24.487 +HETATM 1351 H HOH A 451 35.604 20.870 29.114 +HETATM 1352 H HOH A 451 36.874 19.854 29.264 +HETATM 1353 O HOH A 451 36.600 20.794 29.063 +HETATM 1354 H HOH A 452 25.262 15.912 17.029 +HETATM 1355 H HOH A 452 24.847 14.508 17.751 +HETATM 1356 O HOH A 452 24.640 15.483 17.684 +HETATM 1357 H HOH A 453 24.004 22.875 9.434 +HETATM 1358 H HOH A 453 24.972 23.121 10.726 +HETATM 1359 O HOH A 453 24.071 23.305 10.334 +HETATM 1360 H HOH A 454 39.650 12.288 3.525 +HETATM 1361 H HOH A 454 38.501 11.130 3.588 +HETATM 1362 O HOH A 454 38.680 12.108 3.690 +HETATM 1363 H HOH A 455 14.831 34.900 9.232 +HETATM 1364 H HOH A 455 13.366 35.615 9.336 +HETATM 1365 O HOH A 455 14.346 35.774 9.216 +HETATM 1366 H HOH A 456 1.311 13.784 18.836 +HETATM 1367 H HOH A 456 2.329 13.627 17.569 +HETATM 1368 O HOH A 456 1.538 13.232 18.034 +HETATM 1369 H HOH A 457 23.650 35.334 24.299 +HETATM 1370 H HOH A 457 22.631 36.609 24.252 +HETATM 1371 O HOH A 457 22.690 35.613 24.299 +HETATM 1372 H HOH A 458 24.049 30.169 28.904 +HETATM 1373 H HOH A 458 25.624 30.592 28.813 +HETATM 1374 O HOH A 458 24.921 29.980 28.452 +HETATM 1375 H HOH A 459 6.034 33.675 24.671 +HETATM 1376 H HOH A 459 5.460 35.203 24.625 +HETATM 1377 O HOH A 459 6.287 34.642 24.650 +HETATM 1378 H HOH A 460 9.330 8.810 6.231 +HETATM 1379 H HOH A 460 8.339 7.980 7.228 +HETATM 1380 O HOH A 460 8.467 8.307 6.293 +HETATM 1381 H HOH A 461 0.013 17.768 2.622 +HETATM 1382 H HOH A 461 1.403 18.626 2.610 +HETATM 1383 O HOH A 461 1.010 17.710 2.684 +HETATM 1384 H HOH A 462 3.436 15.241 15.857 +HETATM 1385 H HOH A 462 2.009 15.250 15.063 +HETATM 1386 O HOH A 462 2.595 14.728 15.683 +HETATM 1387 H HOH A 463 23.320 24.366 15.670 +HETATM 1388 H HOH A 463 24.086 25.804 15.778 +HETATM 1389 O HOH A 463 24.081 24.856 16.096 +HETATM 1390 H HOH A 464 22.991 33.474 0.350 +HETATM 1391 H HOH A 464 22.726 33.919 1.899 +HETATM 1392 O HOH A 464 22.336 33.453 1.106 +HETATM 1393 H HOH A 465 22.143 34.436 33.354 +HETATM 1394 H HOH A 465 21.213 33.110 33.560 +HETATM 1395 O HOH A 465 21.717 33.657 32.893 +HETATM 1396 H HOH A 466 14.790 24.773 35.619 +HETATM 1397 H HOH A 466 14.307 26.330 35.724 +HETATM 1398 O HOH A 466 15.091 25.726 35.578 +HETATM 1399 H HOH A 467 12.298 2.536 16.170 +HETATM 1400 H HOH A 467 11.704 3.720 15.214 +HETATM 1401 O HOH A 467 11.665 2.743 15.424 +HETATM 1402 H HOH A 468 13.561 28.384 25.986 +HETATM 1403 H HOH A 468 12.608 27.084 26.246 +HETATM 1404 O HOH A 468 12.697 28.070 26.380 +HETATM 1405 H HOH A 469 8.709 17.006 16.235 +HETATM 1406 H HOH A 469 7.236 17.691 16.074 +HETATM 1407 O HOH A 469 7.728 16.826 16.157 +HETATM 1408 H HOH A 470 24.712 38.630 29.745 +HETATM 1409 H HOH A 470 26.145 39.058 29.091 +HETATM 1410 O HOH A 470 25.661 38.871 29.946 +HETATM 1411 H HOH A 471 25.938 34.700 31.572 +HETATM 1412 H HOH A 471 27.383 33.944 31.651 +HETATM 1413 O HOH A 471 26.927 34.833 31.639 +HETATM 1414 H HOH A 472 11.357 18.908 12.958 +HETATM 1415 H HOH A 472 12.432 17.938 12.203 +HETATM 1416 O HOH A 472 12.328 18.694 12.849 +HETATM 1417 H HOH A 473 38.676 1.177 4.040 +HETATM 1418 H HOH A 473 38.656 1.392 2.422 +HETATM 1419 O HOH A 473 38.600 0.716 3.156 +HETATM 1420 H HOH A 474 20.184 1.592 33.164 +HETATM 1421 H HOH A 474 18.585 1.824 33.401 +HETATM 1422 O HOH A 474 19.368 1.244 33.625 +HETATM 1423 H HOH A 475 29.082 15.990 34.755 +HETATM 1424 H HOH A 475 28.829 17.587 34.526 +HETATM 1425 O HOH A 475 28.469 16.756 34.948 +HETATM 1426 H HOH A 476 34.548 4.035 20.331 +HETATM 1427 H HOH A 476 36.100 4.447 20.036 +HETATM 1428 O HOH A 476 35.501 3.742 20.414 +HETATM 1429 H HOH A 477 11.279 29.098 15.494 +HETATM 1430 H HOH A 477 10.096 29.328 14.391 +HETATM 1431 O HOH A 477 10.311 28.946 15.290 +HETATM 1432 H HOH A 478 2.759 19.278 38.498 +HETATM 1433 H HOH A 478 3.350 19.447 40.011 +HETATM 1434 O HOH A 478 2.984 19.934 39.219 +HETATM 1435 H HOH A 479 33.159 37.047 5.104 +HETATM 1436 H HOH A 479 32.637 36.899 6.645 +HETATM 1437 O HOH A 479 33.415 36.770 6.031 +HETATM 1438 H HOH A 480 29.902 22.287 38.586 +HETATM 1439 H HOH A 480 28.779 23.449 38.819 +HETATM 1440 O HOH A 480 29.719 23.171 39.015 +HETATM 1441 H HOH A 481 16.504 6.127 7.667 +HETATM 1442 H HOH A 481 17.763 5.904 8.683 +HETATM 1443 O HOH A 481 17.211 5.484 7.963 +HETATM 1444 H HOH A 482 26.486 35.367 7.496 +HETATM 1445 H HOH A 482 25.454 34.102 7.498 +HETATM 1446 O HOH A 482 26.361 34.415 7.216 +HETATM 1447 H HOH A 483 16.397 5.760 19.133 +HETATM 1448 H HOH A 483 16.149 5.683 20.745 +HETATM 1449 O HOH A 483 16.010 5.211 19.875 +HETATM 1450 H HOH A 484 21.939 5.235 9.833 +HETATM 1451 H HOH A 484 21.002 4.672 11.045 +HETATM 1452 O HOH A 484 21.541 4.415 10.244 +HETATM 1453 H HOH A 485 5.984 27.175 9.818 +HETATM 1454 H HOH A 485 6.541 27.749 8.394 +HETATM 1455 O HOH A 485 6.446 26.934 8.964 +HETATM 1456 H HOH A 486 16.194 3.672 9.557 +HETATM 1457 H HOH A 486 14.955 4.293 10.420 +HETATM 1458 O HOH A 486 15.403 3.449 10.126 +HETATM 1459 H HOH A 487 10.054 9.521 20.602 +HETATM 1460 H HOH A 487 9.998 9.362 18.978 +HETATM 1461 O HOH A 487 9.816 8.907 19.849 +HETATM 1462 H HOH A 488 17.104 35.137 9.249 +HETATM 1463 H HOH A 488 16.593 33.603 9.019 +HETATM 1464 O HOH A 488 17.391 34.205 9.027 +HETATM 1465 H HOH A 489 19.228 12.519 5.634 +HETATM 1466 H HOH A 489 18.945 10.956 6.014 +HETATM 1467 O HOH A 489 19.654 11.642 5.858 +HETATM 1468 H HOH A 490 19.491 14.265 6.986 +HETATM 1469 H HOH A 490 21.011 13.915 6.505 +HETATM 1470 O HOH A 490 20.339 13.796 7.234 +HETATM 1471 H HOH A 491 25.546 12.133 13.435 +HETATM 1472 H HOH A 491 26.820 11.402 12.722 +HETATM 1473 O HOH A 491 26.512 12.228 13.194 +HETATM 1474 H HOH A 492 1.161 24.705 22.911 +HETATM 1475 H HOH A 492 0.804 23.255 23.571 +HETATM 1476 O HOH A 492 0.512 23.943 22.908 +HETATM 1477 H HOH A 493 37.507 34.483 10.056 +HETATM 1478 H HOH A 493 37.177 36.069 10.261 +HETATM 1479 O HOH A 493 37.899 35.403 10.074 +HETATM 1480 H HOH A 494 0.284 37.657 36.829 +HETATM 1481 H HOH A 494 1.283 37.410 35.561 +HETATM 1482 O HOH A 494 0.348 37.300 35.897 +HETATM 1483 H HOH A 495 22.459 12.754 13.945 +HETATM 1484 H HOH A 495 23.485 11.487 13.854 +HETATM 1485 O HOH A 495 23.390 12.471 13.711 +HETATM 1486 H HOH A 496 21.794 17.559 8.599 +HETATM 1487 H HOH A 496 23.143 16.715 8.967 +HETATM 1488 O HOH A 496 22.324 17.149 9.341 +HETATM 1489 H HOH A 497 28.188 32.343 14.785 +HETATM 1490 H HOH A 497 28.376 33.965 14.779 +HETATM 1491 O HOH A 497 28.856 33.088 14.781 +HETATM 1492 H HOH A 498 -0.002 1.567 14.571 +HETATM 1493 H HOH A 498 1.326 1.268 15.473 +HETATM 1494 O HOH A 498 0.807 1.975 14.996 +HETATM 1495 H HOH A 499 25.087 38.854 15.058 +HETATM 1496 H HOH A 499 25.929 39.991 15.874 +HETATM 1497 O HOH A 499 25.477 39.774 15.009 +HETATM 1498 H HOH A 500 12.758 20.458 10.897 +HETATM 1499 H HOH A 500 13.775 20.828 9.673 +HETATM 1500 O HOH A 500 12.930 21.089 10.140 +HETATM 1501 H HOH A 501 37.952 13.800 1.286 +HETATM 1502 H HOH A 501 39.457 14.374 1.558 +HETATM 1503 O HOH A 501 38.584 14.554 1.106 +HETATM 1504 H HOH A 502 32.441 38.467 25.670 +HETATM 1505 H HOH A 502 33.678 38.927 26.631 +HETATM 1506 O HOH A 502 33.142 39.164 25.821 +HETATM 1507 H HOH A 503 5.595 16.647 39.386 +HETATM 1508 H HOH A 503 5.018 15.241 39.982 +HETATM 1509 O HOH A 503 4.767 16.118 39.573 +HETATM 1510 H HOH A 504 35.990 7.065 1.093 +HETATM 1511 H HOH A 504 36.137 8.207 2.250 +HETATM 1512 O HOH A 504 36.638 7.607 1.628 +HETATM 1513 H HOH A 505 34.506 6.675 7.185 +HETATM 1514 H HOH A 505 35.122 7.471 5.900 +HETATM 1515 O HOH A 505 34.996 7.495 6.891 +HETATM 1516 H HOH A 506 0.004 23.542 2.387 +HETATM 1517 H HOH A 506 0.234 21.953 2.088 +HETATM 1518 O HOH A 506 0.654 22.785 2.451 +HETATM 1519 H HOH A 507 3.252 26.014 28.286 +HETATM 1520 H HOH A 507 1.917 26.732 28.894 +HETATM 1521 O HOH A 507 2.775 26.276 29.126 +HETATM 1522 H HOH A 508 23.051 2.464 17.699 +HETATM 1523 H HOH A 508 22.158 1.166 18.127 +HETATM 1524 O HOH A 508 22.496 1.706 17.357 +HETATM 1525 H HOH A 509 9.040 4.436 18.176 +HETATM 1526 H HOH A 509 10.665 4.461 18.012 +HETATM 1527 O HOH A 509 9.863 3.871 18.099 +HETATM 1528 H HOH A 510 8.293 27.745 30.134 +HETATM 1529 H HOH A 510 7.829 26.273 29.599 +HETATM 1530 O HOH A 510 8.569 26.789 30.031 +HETATM 1531 H HOH A 511 1.920 35.154 34.023 +HETATM 1532 H HOH A 511 0.677 36.151 33.668 +HETATM 1533 O HOH A 511 0.963 35.196 33.738 +HETATM 1534 H HOH A 512 39.321 17.355 33.891 +HETATM 1535 H HOH A 512 37.918 17.332 33.055 +HETATM 1536 O HOH A 512 38.828 16.926 33.134 +HETATM 1537 H HOH A 513 21.924 17.102 18.726 +HETATM 1538 H HOH A 513 21.683 15.682 17.957 +HETATM 1539 O HOH A 513 22.364 16.370 18.207 +HETATM 1540 H HOH A 514 34.270 35.436 10.743 +HETATM 1541 H HOH A 514 34.947 36.544 11.732 +HETATM 1542 O HOH A 514 35.128 35.871 11.016 +HETATM 1543 H HOH A 515 37.427 16.129 19.070 +HETATM 1544 H HOH A 515 35.969 16.278 18.350 +HETATM 1545 O HOH A 515 36.951 16.183 18.192 +HETATM 1546 H HOH A 516 6.115 16.659 29.607 +HETATM 1547 H HOH A 516 7.089 16.151 30.815 +HETATM 1548 O HOH A 516 7.065 16.517 29.885 +HETATM 1549 H HOH A 517 38.825 9.190 0.012 +HETATM 1550 H HOH A 517 37.996 9.324 1.413 +HETATM 1551 O HOH A 517 38.907 9.285 1.005 +HETATM 1552 H HOH A 518 14.262 6.630 35.969 +HETATM 1553 H HOH A 518 14.515 7.562 37.286 +HETATM 1554 O HOH A 518 13.848 7.295 36.591 +HETATM 1555 H HOH A 519 20.316 28.625 38.966 +HETATM 1556 H HOH A 519 20.723 27.622 37.743 +HETATM 1557 O HOH A 519 20.272 27.683 38.633 +HETATM 1558 H HOH A 520 28.761 25.145 20.274 +HETATM 1559 H HOH A 520 27.133 25.083 20.390 +HETATM 1560 O HOH A 520 27.914 25.665 20.164 +HETATM 1561 H HOH A 521 8.185 0.083 32.514 +HETATM 1562 H HOH A 521 7.872 0.463 30.957 +HETATM 1563 O HOH A 521 7.523 -0.003 31.769 +HETATM 1564 H HOH A 522 31.524 20.913 19.415 +HETATM 1565 H HOH A 522 31.089 22.280 20.195 +HETATM 1566 O HOH A 522 31.860 21.759 19.829 +HETATM 1567 H HOH A 523 4.719 4.162 3.153 +HETATM 1568 H HOH A 523 5.898 4.421 4.253 +HETATM 1569 O HOH A 523 5.581 4.638 3.330 +HETATM 1570 H HOH A 524 9.674 19.464 21.582 +HETATM 1571 H HOH A 524 8.498 20.092 20.639 +HETATM 1572 O HOH A 524 9.376 19.614 20.639 +HETATM 1573 H HOH A 525 11.019 27.273 0.498 +HETATM 1574 H HOH A 525 12.495 26.584 0.614 +HETATM 1575 O HOH A 525 11.512 26.408 0.594 +HETATM 1576 H HOH A 526 21.864 6.918 18.442 +HETATM 1577 H HOH A 526 20.715 5.759 18.394 +HETATM 1578 O HOH A 526 21.699 5.933 18.398 +HETATM 1579 H HOH A 527 37.953 3.211 15.649 +HETATM 1580 H HOH A 527 36.403 3.693 15.475 +HETATM 1581 O HOH A 527 37.358 3.945 15.321 +HETATM 1582 H HOH A 528 6.419 24.670 15.810 +HETATM 1583 H HOH A 528 5.341 25.736 15.202 +HETATM 1584 O HOH A 528 5.894 25.500 16.001 +HETATM 1585 H HOH A 529 35.642 32.926 13.575 +HETATM 1586 H HOH A 529 35.887 33.853 14.898 +HETATM 1587 O HOH A 529 35.194 33.452 14.299 +HETATM 1588 H HOH A 530 7.108 39.278 13.654 +HETATM 1589 H HOH A 530 6.427 38.395 14.847 +HETATM 1590 O HOH A 530 7.291 38.679 14.434 +HETATM 1591 H HOH A 531 8.332 19.044 11.850 +HETATM 1592 H HOH A 531 8.095 18.326 10.402 +HETATM 1593 O HOH A 531 7.948 18.244 11.388 +HETATM 1594 H HOH A 532 28.098 16.127 21.950 +HETATM 1595 H HOH A 532 28.567 14.817 22.804 +HETATM 1596 O HOH A 532 27.818 15.228 22.287 +HETATM 1597 H HOH A 533 37.019 11.082 18.349 +HETATM 1598 H HOH A 533 38.265 11.769 19.151 +HETATM 1599 O HOH A 533 37.828 10.903 18.909 +HETATM 1600 H HOH A 534 14.957 5.631 6.183 +HETATM 1601 H HOH A 534 13.869 4.414 6.217 +HETATM 1602 O HOH A 534 14.832 4.645 6.078 +HETATM 1603 H HOH A 535 4.973 17.143 0.005 +HETATM 1604 H HOH A 535 4.063 17.682 1.250 +HETATM 1605 O HOH A 535 4.938 17.269 0.997 +HETATM 1606 H HOH A 536 38.338 31.270 11.836 +HETATM 1607 H HOH A 536 37.974 29.682 11.953 +HETATM 1608 O HOH A 536 38.718 30.346 11.875 +HETATM 1609 H HOH A 537 7.199 37.205 18.033 +HETATM 1610 H HOH A 537 8.744 37.668 18.287 +HETATM 1611 O HOH A 537 7.793 37.816 18.557 +HETATM 1612 H HOH A 538 14.524 38.706 27.315 +HETATM 1613 H HOH A 538 14.246 39.993 26.349 +HETATM 1614 O HOH A 538 14.310 39.683 27.297 +HETATM 1615 H HOH A 539 35.592 8.304 14.543 +HETATM 1616 H HOH A 539 36.403 7.012 15.127 +HETATM 1617 O HOH A 539 35.593 7.307 14.621 +HETATM 1618 H HOH A 540 17.962 24.089 24.106 +HETATM 1619 H HOH A 540 19.150 22.968 24.096 +HETATM 1620 O HOH A 540 18.182 23.133 23.910 +HETATM 1621 H HOH A 541 30.173 16.119 37.866 +HETATM 1622 H HOH A 541 30.093 16.317 39.485 +HETATM 1623 O HOH A 541 29.841 16.710 38.602 +HETATM 1624 H HOH A 542 25.491 1.241 38.506 +HETATM 1625 H HOH A 542 27.065 1.676 38.512 +HETATM 1626 O HOH A 542 26.125 2.015 38.504 +HETATM 1627 H HOH A 543 13.443 15.809 20.636 +HETATM 1628 H HOH A 543 11.855 15.429 20.587 +HETATM 1629 O HOH A 543 12.778 15.108 20.378 +HETATM 1630 H HOH A 544 16.828 11.661 32.341 +HETATM 1631 H HOH A 544 16.060 12.639 31.283 +HETATM 1632 O HOH A 544 16.081 11.722 31.680 +HETATM 1633 H HOH A 545 24.447 29.233 3.162 +HETATM 1634 H HOH A 545 23.022 29.891 2.711 +HETATM 1635 O HOH A 545 23.992 30.074 2.870 +HETATM 1636 H HOH A 546 24.514 0.001 3.000 +HETATM 1637 H HOH A 546 26.116 0.005 3.316 +HETATM 1638 O HOH A 546 25.272 0.538 3.371 +HETATM 1639 H HOH A 547 19.312 33.739 11.091 +HETATM 1640 H HOH A 547 19.418 34.482 12.541 +HETATM 1641 O HOH A 547 19.331 33.599 12.081 +HETATM 1642 H HOH A 548 13.212 23.855 39.634 +HETATM 1643 H HOH A 548 13.470 22.245 39.549 +HETATM 1644 O HOH A 548 12.774 22.956 39.641 +HETATM 1645 H HOH A 549 38.870 3.061 33.553 +HETATM 1646 H HOH A 549 37.844 1.797 33.674 +HETATM 1647 O HOH A 549 38.802 2.064 33.583 +HETATM 1648 H HOH A 550 19.351 12.349 20.956 +HETATM 1649 H HOH A 550 18.699 13.791 20.553 +HETATM 1650 O HOH A 550 19.553 13.300 20.721 +HETATM 1651 H HOH A 551 21.236 6.946 39.847 +HETATM 1652 H HOH A 551 22.600 6.340 39.185 +HETATM 1653 O HOH A 551 22.206 6.760 40.002 +HETATM 1654 H HOH A 552 17.013 11.638 4.925 +HETATM 1655 H HOH A 552 16.720 13.232 4.721 +HETATM 1656 O HOH A 552 17.341 12.481 4.498 +HETATM 1657 H HOH A 553 34.252 34.905 30.616 +HETATM 1658 H HOH A 553 32.852 35.543 30.069 +HETATM 1659 O HOH A 553 33.470 34.760 30.010 +HETATM 1660 H HOH A 554 23.483 27.843 26.487 +HETATM 1661 H HOH A 554 22.871 29.275 26.978 +HETATM 1662 O HOH A 554 23.710 28.747 26.848 +HETATM 1663 H HOH A 555 12.987 11.987 37.942 +HETATM 1664 H HOH A 555 12.371 13.088 38.978 +HETATM 1665 O HOH A 555 12.152 12.317 38.381 +HETATM 1666 H HOH A 556 8.315 33.651 27.768 +HETATM 1667 H HOH A 556 9.292 33.474 29.065 +HETATM 1668 O HOH A 556 9.059 34.065 28.294 +HETATM 1669 H HOH A 557 25.076 27.867 17.341 +HETATM 1670 H HOH A 557 24.618 26.379 17.834 +HETATM 1671 O HOH A 557 25.283 26.890 17.290 +HETATM 1672 H HOH A 558 14.772 33.328 19.308 +HETATM 1673 H HOH A 558 13.716 34.544 19.577 +HETATM 1674 O HOH A 558 14.241 34.059 18.879 +HETATM 1675 H HOH A 559 7.747 36.709 11.562 +HETATM 1676 H HOH A 559 6.757 37.323 12.706 +HETATM 1677 O HOH A 559 7.436 37.548 12.008 +HETATM 1678 H HOH A 560 30.349 11.590 32.723 +HETATM 1679 H HOH A 560 31.735 12.408 32.449 +HETATM 1680 O HOH A 560 30.822 12.462 32.852 +HETATM 1681 H HOH A 561 22.042 10.793 4.520 +HETATM 1682 H HOH A 561 22.018 12.174 5.392 +HETATM 1683 O HOH A 561 22.570 11.600 4.789 +HETATM 1684 H HOH A 562 16.204 22.774 18.057 +HETATM 1685 H HOH A 562 17.547 23.688 17.891 +HETATM 1686 O HOH A 562 16.632 23.510 17.532 +HETATM 1687 H HOH A 563 15.740 13.414 16.831 +HETATM 1688 H HOH A 563 17.053 13.341 17.799 +HETATM 1689 O HOH A 563 16.409 12.804 17.257 +HETATM 1690 H HOH A 564 15.247 20.797 18.240 +HETATM 1691 H HOH A 564 16.756 20.184 18.131 +HETATM 1692 O HOH A 564 15.788 19.957 18.228 +HETATM 1693 H HOH A 565 19.061 32.441 32.961 +HETATM 1694 H HOH A 565 17.561 32.416 33.606 +HETATM 1695 O HOH A 565 18.435 32.901 33.590 +HETATM 1696 H HOH A 566 33.505 35.674 26.513 +HETATM 1697 H HOH A 566 34.018 35.783 28.059 +HETATM 1698 O HOH A 566 34.027 35.219 27.234 +HETATM 1699 H HOH A 567 34.895 30.875 31.983 +HETATM 1700 H HOH A 567 34.854 29.355 32.578 +HETATM 1701 O HOH A 567 35.391 30.008 32.045 +HETATM 1702 H HOH A 568 3.650 29.175 4.143 +HETATM 1703 H HOH A 568 5.216 29.364 3.718 +HETATM 1704 O HOH A 568 4.449 28.724 3.743 +HETATM 1705 H HOH A 569 18.859 7.259 27.146 +HETATM 1706 H HOH A 569 20.432 7.131 27.565 +HETATM 1707 O HOH A 569 19.755 7.701 27.100 +HETATM 1708 H HOH A 570 20.433 38.923 19.188 +HETATM 1709 H HOH A 570 20.616 39.167 17.584 +HETATM 1710 O HOH A 570 20.227 38.563 18.278 +HETATM 1711 H HOH A 571 25.087 2.589 1.877 +HETATM 1712 H HOH A 571 23.772 2.745 0.922 +HETATM 1713 O HOH A 571 24.750 2.541 0.937 +HETATM 1714 H HOH A 572 12.939 15.813 18.298 +HETATM 1715 H HOH A 572 14.372 16.595 18.296 +HETATM 1716 O HOH A 572 13.933 15.698 18.286 +HETATM 1717 H HOH A 573 27.085 38.664 11.136 +HETATM 1718 H HOH A 573 28.296 37.989 10.274 +HETATM 1719 O HOH A 573 27.345 37.887 10.562 +HETATM 1720 H HOH A 574 19.179 35.241 31.849 +HETATM 1721 H HOH A 574 17.684 34.587 31.899 +HETATM 1722 O HOH A 574 18.660 34.387 31.828 +HETATM 1723 H HOH A 575 18.664 5.447 25.911 +HETATM 1724 H HOH A 575 19.116 5.094 27.440 +HETATM 1725 O HOH A 575 18.946 4.715 26.531 +HETATM 1726 H HOH A 576 20.209 32.793 30.950 +HETATM 1727 H HOH A 576 21.348 31.688 30.565 +HETATM 1728 O HOH A 576 21.190 32.637 30.837 +HETATM 1729 H HOH A 577 22.765 2.490 19.885 +HETATM 1730 H HOH A 577 22.717 3.305 21.299 +HETATM 1731 O HOH A 577 23.242 3.152 20.463 +HETATM 1732 H HOH A 578 12.792 10.755 30.850 +HETATM 1733 H HOH A 578 12.134 12.249 30.831 +HETATM 1734 O HOH A 578 12.314 11.430 30.288 +HETATM 1735 H HOH A 579 17.016 13.631 2.577 +HETATM 1736 H HOH A 579 16.295 12.978 1.265 +HETATM 1737 O HOH A 579 16.709 12.778 2.153 +HETATM 1738 H HOH A 580 10.194 7.925 17.247 +HETATM 1739 H HOH A 580 11.157 6.737 17.820 +HETATM 1740 O HOH A 580 10.465 7.416 18.064 +HETATM 1741 H HOH A 581 19.509 16.915 27.141 +HETATM 1742 H HOH A 581 20.984 17.022 27.834 +HETATM 1743 O HOH A 581 20.113 17.490 27.695 +HETATM 1744 H HOH A 582 16.306 0.002 2.621 +HETATM 1745 H HOH A 582 17.895 0.004 2.994 +HETATM 1746 O HOH A 582 16.995 0.349 3.257 +HETATM 1747 H HOH A 583 26.310 35.089 3.132 +HETATM 1748 H HOH A 583 24.762 35.604 3.202 +HETATM 1749 O HOH A 583 25.717 35.894 3.152 +HETATM 1750 H HOH A 584 10.185 12.258 13.157 +HETATM 1751 H HOH A 584 9.540 13.411 14.117 +HETATM 1752 O HOH A 584 10.334 12.822 13.969 +HETATM 1753 H HOH A 585 2.838 2.917 10.457 +HETATM 1754 H HOH A 585 4.047 2.330 11.384 +HETATM 1755 O HOH A 585 3.221 2.093 10.875 +HETATM 1756 H HOH A 586 30.067 21.114 31.859 +HETATM 1757 H HOH A 586 30.372 21.697 30.365 +HETATM 1758 O HOH A 586 30.571 20.960 31.009 +HETATM 1759 H HOH A 587 7.352 20.868 15.684 +HETATM 1760 H HOH A 587 6.280 19.636 15.691 +HETATM 1761 O HOH A 587 7.248 19.875 15.757 +HETATM 1762 H HOH A 588 19.091 11.456 8.683 +HETATM 1763 H HOH A 588 18.673 13.035 8.668 +HETATM 1764 O HOH A 588 19.440 12.393 8.681 +HETATM 1765 H HOH A 589 38.565 36.646 14.868 +HETATM 1766 H HOH A 589 36.942 36.571 15.026 +HETATM 1767 O HOH A 589 37.788 36.903 15.442 +HETATM 1768 H HOH A 590 27.065 21.632 4.574 +HETATM 1769 H HOH A 590 26.152 21.674 3.220 +HETATM 1770 O HOH A 590 26.226 21.298 4.144 +HETATM 1771 H HOH A 591 10.032 20.424 12.072 +HETATM 1772 H HOH A 591 10.718 19.538 10.885 +HETATM 1773 O HOH A 591 10.315 20.423 11.113 +HETATM 1774 H HOH A 592 1.354 14.531 12.606 +HETATM 1775 H HOH A 592 0.044 15.506 12.628 +HETATM 1776 O HOH A 592 1.043 15.482 12.612 +HETATM 1777 H HOH A 593 25.633 22.776 13.342 +HETATM 1778 H HOH A 593 27.115 23.460 13.313 +HETATM 1779 O HOH A 593 26.616 22.596 13.365 +HETATM 1780 H HOH A 594 24.378 13.761 11.045 +HETATM 1781 H HOH A 594 25.737 14.603 10.709 +HETATM 1782 O HOH A 594 24.746 14.665 10.825 +HETATM 1783 H HOH A 595 13.705 6.183 4.045 +HETATM 1784 H HOH A 595 13.107 5.786 2.578 +HETATM 1785 O HOH A 595 13.087 6.465 3.311 +HETATM 1786 H HOH A 596 36.205 13.769 13.323 +HETATM 1787 H HOH A 596 34.969 13.849 14.387 +HETATM 1788 O HOH A 596 35.385 14.278 13.586 +HETATM 1789 H HOH A 597 35.508 22.763 24.694 +HETATM 1790 H HOH A 597 35.222 21.181 24.408 +HETATM 1791 O HOH A 597 35.931 21.880 24.489 +HETATM 1792 H HOH A 598 22.344 11.629 35.390 +HETATM 1793 H HOH A 598 22.871 12.991 36.121 +HETATM 1794 O HOH A 598 22.949 11.995 36.097 +HETATM 1795 H HOH A 599 21.873 30.134 17.753 +HETATM 1796 H HOH A 599 21.618 31.689 18.182 +HETATM 1797 O HOH A 599 21.231 30.900 17.706 +HETATM 1798 H HOH A 600 40.003 22.087 10.919 +HETATM 1799 H HOH A 600 39.907 23.631 10.395 +HETATM 1800 O HOH A 600 39.624 22.993 11.110 +HETATM 1801 H HOH A 601 38.932 31.129 9.310 +HETATM 1802 H HOH A 601 39.752 30.605 7.999 +HETATM 1803 O HOH A 601 39.289 30.322 8.838 +HETATM 1804 H HOH A 602 33.202 11.390 31.164 +HETATM 1805 H HOH A 602 33.638 10.016 30.397 +HETATM 1806 O HOH A 602 32.999 10.784 30.394 +HETATM 1807 H HOH A 603 6.177 28.580 21.131 +HETATM 1808 H HOH A 603 6.419 27.490 22.322 +HETATM 1809 O HOH A 603 5.829 27.745 21.557 +HETATM 1810 H HOH A 604 1.038 1.804 28.510 +HETATM 1811 H HOH A 604 1.980 0.519 28.152 +HETATM 1812 O HOH A 604 1.129 0.811 28.588 +HETATM 1813 H HOH A 605 3.088 8.958 40.000 +HETATM 1814 H HOH A 605 3.702 10.468 39.909 +HETATM 1815 O HOH A 605 3.731 9.551 39.514 +HETATM 1816 H HOH A 606 15.248 4.804 33.822 +HETATM 1817 H HOH A 606 16.126 4.789 35.199 +HETATM 1818 O HOH A 606 15.225 4.616 34.804 +HETATM 1819 H HOH A 607 30.602 21.840 0.909 +HETATM 1820 H HOH A 607 31.694 22.492 1.934 +HETATM 1821 O HOH A 607 30.972 21.807 1.838 +HETATM 1822 H HOH A 608 29.273 23.272 1.919 +HETATM 1823 H HOH A 608 28.230 22.629 2.998 +HETATM 1824 O HOH A 608 28.876 22.422 2.265 +HETATM 1825 H HOH A 609 32.162 20.325 17.394 +HETATM 1826 H HOH A 609 33.638 19.625 17.371 +HETATM 1827 O HOH A 609 33.143 20.481 17.519 +HETATM 1828 H HOH A 610 38.986 4.745 28.944 +HETATM 1829 H HOH A 610 37.706 5.402 29.717 +HETATM 1830 O HOH A 610 38.516 5.600 29.168 +HETATM 1831 H HOH A 611 13.454 25.231 4.271 +HETATM 1832 H HOH A 611 12.110 24.307 4.344 +HETATM 1833 O HOH A 611 12.457 25.244 4.346 +HETATM 1834 H HOH A 612 30.534 23.691 21.823 +HETATM 1835 H HOH A 612 29.996 25.131 22.372 +HETATM 1836 O HOH A 612 29.746 24.180 22.198 +HETATM 1837 H HOH A 613 34.330 15.135 32.302 +HETATM 1838 H HOH A 613 33.661 13.769 31.708 +HETATM 1839 O HOH A 613 33.654 14.767 31.663 +HETATM 1840 H HOH A 614 28.398 29.475 12.795 +HETATM 1841 H HOH A 614 27.018 29.553 13.665 +HETATM 1842 O HOH A 614 27.414 29.295 12.785 +HETATM 1843 H HOH A 615 23.332 35.800 38.114 +HETATM 1844 H HOH A 615 24.555 35.069 38.911 +HETATM 1845 O HOH A 615 23.582 35.296 38.940 +HETATM 1846 H HOH A 616 26.273 15.711 35.541 +HETATM 1847 H HOH A 616 25.939 14.196 35.030 +HETATM 1848 O HOH A 616 25.560 15.108 35.183 +HETATM 1849 H HOH A 617 35.395 17.439 2.510 +HETATM 1850 H HOH A 617 35.047 18.681 1.508 +HETATM 1851 O HOH A 617 34.814 18.242 2.375 +HETATM 1852 H HOH A 618 36.828 2.111 21.060 +HETATM 1853 H HOH A 618 37.914 2.178 19.843 +HETATM 1854 O HOH A 618 37.446 2.708 20.549 +HETATM 1855 H HOH A 619 22.077 8.098 37.970 +HETATM 1856 H HOH A 619 21.712 9.277 39.039 +HETATM 1857 O HOH A 619 22.043 9.087 38.116 +HETATM 1858 H HOH A 620 34.450 7.632 31.321 +HETATM 1859 H HOH A 620 35.895 7.249 31.980 +HETATM 1860 O HOH A 620 35.008 7.677 32.150 +HETATM 1861 H HOH A 621 4.137 27.679 23.958 +HETATM 1862 H HOH A 621 4.049 29.226 23.444 +HETATM 1863 O HOH A 621 4.536 28.359 23.343 +HETATM 1864 H HOH A 622 13.441 14.616 33.889 +HETATM 1865 H HOH A 622 14.520 15.841 33.908 +HETATM 1866 O HOH A 622 13.895 15.313 33.334 +HETATM 1867 H HOH A 623 18.528 31.602 -0.000 +HETATM 1868 H HOH A 623 16.937 31.526 0.359 +HETATM 1869 O HOH A 623 17.690 32.135 0.112 +HETATM 1870 H HOH A 624 5.478 16.073 15.182 +HETATM 1871 H HOH A 624 5.623 15.941 13.560 +HETATM 1872 O HOH A 624 5.039 15.742 14.346 +HETATM 1873 H HOH A 625 13.832 30.832 28.328 +HETATM 1874 H HOH A 625 13.646 29.570 29.346 +HETATM 1875 O HOH A 625 14.298 30.230 28.976 +HETATM 1876 H HOH A 626 18.065 19.186 16.671 +HETATM 1877 H HOH A 626 19.386 18.760 17.532 +HETATM 1878 O HOH A 626 18.735 19.496 17.345 +HETATM 1879 H HOH A 627 8.865 7.888 27.623 +HETATM 1880 H HOH A 627 9.438 9.404 27.820 +HETATM 1881 O HOH A 627 8.634 8.818 27.909 +HETATM 1882 H HOH A 628 4.443 32.163 9.518 +HETATM 1883 H HOH A 628 3.145 33.048 9.964 +HETATM 1884 O HOH A 628 4.133 33.067 9.813 +HETATM 1885 H HOH A 629 40.001 8.533 35.553 +HETATM 1886 H HOH A 629 38.526 8.989 36.085 +HETATM 1887 O HOH A 629 39.104 8.207 35.854 +HETATM 1888 H HOH A 630 35.825 13.125 39.315 +HETATM 1889 H HOH A 630 36.879 12.737 38.129 +HETATM 1890 O HOH A 630 35.919 12.720 38.405 +HETATM 1891 H HOH A 631 39.006 1.294 15.889 +HETATM 1892 H HOH A 631 39.845 1.113 14.499 +HETATM 1893 O HOH A 631 39.918 1.184 15.493 +HETATM 1894 H HOH A 632 32.788 25.267 4.302 +HETATM 1895 H HOH A 632 31.674 26.424 4.006 +HETATM 1896 O HOH A 632 32.518 26.210 4.497 +HETATM 1897 H HOH A 633 -0.001 33.525 11.093 +HETATM 1898 H HOH A 633 0.011 35.157 11.056 +HETATM 1899 O HOH A 633 0.442 34.330 10.698 +HETATM 1900 H HOH A 634 20.799 0.878 23.456 +HETATM 1901 H HOH A 634 21.910 1.882 24.108 +HETATM 1902 O HOH A 634 21.213 1.787 23.398 +HETATM 1903 H HOH A 635 39.581 28.988 4.936 +HETATM 1904 H HOH A 635 39.294 27.381 4.924 +HETATM 1905 O HOH A 635 40.005 28.083 4.929 +HETATM 1906 H HOH A 636 34.189 22.363 40.000 +HETATM 1907 H HOH A 636 35.166 21.221 39.361 +HETATM 1908 O HOH A 636 35.083 22.191 39.586 +HETATM 1909 H HOH A 637 40.001 9.897 38.644 +HETATM 1910 H HOH A 637 39.473 9.161 40.003 +HETATM 1911 O HOH A 637 39.191 9.627 39.166 +HETATM 1912 H HOH A 638 17.058 7.879 34.226 +HETATM 1913 H HOH A 638 16.973 9.509 34.184 +HETATM 1914 O HOH A 638 17.591 8.724 34.187 +HETATM 1915 H HOH A 639 12.578 3.125 24.254 +HETATM 1916 H HOH A 639 11.638 1.854 24.664 +HETATM 1917 O HOH A 639 12.380 2.162 24.070 +HETATM 1918 H HOH A 640 34.968 37.771 34.713 +HETATM 1919 H HOH A 640 33.888 38.293 35.821 +HETATM 1920 O HOH A 640 34.351 38.517 34.964 +HETATM 1921 H HOH A 641 31.714 35.958 16.993 +HETATM 1922 H HOH A 641 33.299 35.652 16.748 +HETATM 1923 O HOH A 641 32.635 36.072 17.366 +HETATM 1924 H HOH A 642 26.972 14.786 29.186 +HETATM 1925 H HOH A 642 25.615 14.215 28.479 +HETATM 1926 O HOH A 642 26.567 14.478 28.325 +HETATM 1927 H HOH A 643 12.551 20.716 17.706 +HETATM 1928 H HOH A 643 13.136 19.345 17.040 +HETATM 1929 O HOH A 643 13.247 20.003 17.785 +HETATM 1930 H HOH A 644 6.400 40.000 10.257 +HETATM 1931 H HOH A 644 5.623 38.789 11.030 +HETATM 1932 O HOH A 644 6.519 39.156 10.780 +HETATM 1933 H HOH A 645 18.886 30.121 2.146 +HETATM 1934 H HOH A 645 18.112 28.874 1.430 +HETATM 1935 O HOH A 645 18.305 29.323 2.302 +HETATM 1936 H HOH A 646 31.045 27.580 11.588 +HETATM 1937 H HOH A 646 30.462 28.962 12.234 +HETATM 1938 O HOH A 646 31.285 28.416 12.082 +HETATM 1939 H HOH A 647 9.915 12.370 10.567 +HETATM 1940 H HOH A 647 8.484 12.803 9.910 +HETATM 1941 O HOH A 647 9.184 12.090 9.944 +HETATM 1942 H HOH A 648 7.163 21.878 33.533 +HETATM 1943 H HOH A 648 5.967 20.805 33.825 +HETATM 1944 O HOH A 648 6.951 20.913 33.687 +HETATM 1945 H HOH A 649 39.764 29.821 20.729 +HETATM 1946 H HOH A 649 39.258 28.774 19.582 +HETATM 1947 O HOH A 649 39.162 29.702 19.939 +HETATM 1948 H HOH A 650 35.230 13.130 25.201 +HETATM 1949 H HOH A 650 34.688 12.261 23.929 +HETATM 1950 O HOH A 650 34.972 13.169 24.235 +HETATM 1951 H HOH A 651 1.514 6.059 33.196 +HETATM 1952 H HOH A 651 0.750 7.467 32.877 +HETATM 1953 O HOH A 651 0.625 6.516 33.159 +HETATM 1954 H HOH A 652 6.025 21.412 10.630 +HETATM 1955 H HOH A 652 6.574 22.400 11.808 +HETATM 1956 O HOH A 652 5.902 21.696 11.581 +HETATM 1957 H HOH A 653 32.248 7.562 37.216 +HETATM 1958 H HOH A 653 33.542 7.674 36.226 +HETATM 1959 O HOH A 653 33.053 8.108 36.983 +HETATM 1960 H HOH A 654 15.461 27.162 1.507 +HETATM 1961 H HOH A 654 15.800 27.893 0.087 +HETATM 1962 O HOH A 654 15.135 27.330 0.577 +HETATM 1963 H HOH A 655 18.833 20.536 30.569 +HETATM 1964 H HOH A 655 17.272 20.994 30.711 +HETATM 1965 O HOH A 655 18.198 21.306 30.504 +HETATM 1966 H HOH A 656 18.832 20.293 4.830 +HETATM 1967 H HOH A 656 19.546 21.711 5.211 +HETATM 1968 O HOH A 656 19.699 20.791 4.852 +HETATM 1969 H HOH A 657 20.725 35.097 29.944 +HETATM 1970 H HOH A 657 19.563 35.375 28.831 +HETATM 1971 O HOH A 657 20.498 35.596 29.108 +HETATM 1972 H HOH A 658 2.283 26.952 22.742 +HETATM 1973 H HOH A 658 2.253 28.542 22.373 +HETATM 1974 O HOH A 658 1.771 27.805 22.845 +HETATM 1975 H HOH A 659 23.258 36.902 31.762 +HETATM 1976 H HOH A 659 23.609 38.394 32.327 +HETATM 1977 O HOH A 659 23.985 37.578 31.890 +HETATM 1978 H HOH A 660 31.784 24.856 26.305 +HETATM 1979 H HOH A 660 32.489 23.393 26.133 +HETATM 1980 O HOH A 660 31.620 23.870 26.257 +HETATM 1981 H HOH A 661 39.713 28.186 7.424 +HETATM 1982 H HOH A 661 38.258 28.201 6.683 +HETATM 1983 O HOH A 661 38.981 28.770 7.072 +HETATM 1984 H HOH A 662 23.226 27.682 35.070 +HETATM 1985 H HOH A 662 23.456 28.654 36.362 +HETATM 1986 O HOH A 662 23.468 27.708 36.040 +HETATM 1987 H HOH A 663 5.728 9.582 7.055 +HETATM 1988 H HOH A 663 4.873 10.915 6.655 +HETATM 1989 O HOH A 663 5.774 10.484 6.624 +HETATM 1990 H HOH A 664 20.514 39.885 13.788 +HETATM 1991 H HOH A 664 20.971 39.487 15.305 +HETATM 1992 O HOH A 664 20.328 40.025 14.761 +HETATM 1993 H HOH A 665 21.939 4.056 38.498 +HETATM 1994 H HOH A 665 20.813 5.239 38.524 +HETATM 1995 O HOH A 665 21.104 4.380 38.944 +HETATM 1996 H HOH A 666 29.497 8.268 9.786 +HETATM 1997 H HOH A 666 29.375 9.597 8.844 +HETATM 1998 O HOH A 666 28.996 8.691 9.030 +HETATM 1999 H HOH A 667 1.511 39.151 16.572 +HETATM 2000 H HOH A 667 2.250 39.956 15.358 +HETATM 2001 O HOH A 667 1.524 40.000 16.043 +HETATM 2002 H HOH A 668 35.803 27.393 39.420 +HETATM 2003 H HOH A 668 35.355 27.000 37.899 +HETATM 2004 O HOH A 668 35.469 27.752 38.548 +HETATM 2005 H HOH A 669 8.906 35.405 30.477 +HETATM 2006 H HOH A 669 8.529 36.785 31.266 +HETATM 2007 O HOH A 669 8.189 35.890 30.979 +HETATM 2008 H HOH A 670 16.130 37.248 30.753 +HETATM 2009 H HOH A 670 15.559 36.650 32.162 +HETATM 2010 O HOH A 670 16.275 36.565 31.470 +HETATM 2011 H HOH A 671 25.698 31.957 35.581 +HETATM 2012 H HOH A 671 25.218 33.505 35.785 +HETATM 2013 O HOH A 671 25.735 32.881 35.200 +HETATM 2014 H HOH A 672 36.267 15.083 1.886 +HETATM 2015 H HOH A 672 36.290 15.579 3.442 +HETATM 2016 O HOH A 672 35.984 14.860 2.819 +HETATM 2017 H HOH A 673 35.524 36.227 24.401 +HETATM 2018 H HOH A 673 34.599 35.834 23.114 +HETATM 2019 O HOH A 673 35.424 36.314 23.409 +HETATM 2020 H HOH A 674 28.312 4.040 12.333 +HETATM 2021 H HOH A 674 29.862 4.554 12.339 +HETATM 2022 O HOH A 674 29.269 3.750 12.331 +HETATM 2023 H HOH A 675 1.614 15.054 27.848 +HETATM 2024 H HOH A 675 1.305 14.911 26.250 +HETATM 2025 O HOH A 675 1.713 15.492 26.954 +HETATM 2026 H HOH A 676 18.427 15.741 18.926 +HETATM 2027 H HOH A 676 18.992 16.387 17.537 +HETATM 2028 O HOH A 676 19.249 15.946 18.396 +HETATM 2029 H HOH A 677 27.841 9.336 23.362 +HETATM 2030 H HOH A 677 28.414 9.521 24.880 +HETATM 2031 O HOH A 677 27.591 9.521 24.313 +HETATM 2032 H HOH A 678 36.869 34.198 39.998 +HETATM 2033 H HOH A 678 38.450 33.909 39.713 +HETATM 2034 O HOH A 678 37.781 34.607 39.962 +HETATM 2035 H HOH A 679 39.237 33.087 3.087 +HETATM 2036 H HOH A 679 40.000 34.403 3.681 +HETATM 2037 O HOH A 679 39.706 33.469 3.883 +HETATM 2038 H HOH A 680 14.613 10.783 7.907 +HETATM 2039 H HOH A 680 15.172 10.200 6.487 +HETATM 2040 O HOH A 680 14.563 10.870 6.911 +HETATM 2041 H HOH A 681 17.068 20.817 39.016 +HETATM 2042 H HOH A 681 17.530 22.195 38.271 +HETATM 2043 O HOH A 681 17.751 21.230 38.413 +HETATM 2044 H HOH A 682 1.166 28.410 37.945 +HETATM 2045 H HOH A 682 0.066 28.934 36.859 +HETATM 2046 O HOH A 682 0.192 28.449 37.723 +HETATM 2047 H HOH A 683 13.897 1.002 17.012 +HETATM 2048 H HOH A 683 15.337 1.712 16.712 +HETATM 2049 O HOH A 683 14.350 1.773 16.564 +HETATM 2050 H HOH A 684 0.105 34.684 25.329 +HETATM 2051 H HOH A 684 0.106 33.732 24.003 +HETATM 2052 O HOH A 684 -0.010 33.749 24.995 +HETATM 2053 H HOH A 685 12.959 14.276 28.466 +HETATM 2054 H HOH A 685 14.375 14.979 28.874 +HETATM 2055 O HOH A 685 13.410 15.144 28.674 +HETATM 2056 H HOH A 686 17.496 22.471 25.906 +HETATM 2057 H HOH A 686 18.159 21.250 25.048 +HETATM 2058 O HOH A 686 18.293 21.873 25.817 +HETATM 2059 H HOH A 687 18.246 37.029 1.368 +HETATM 2060 H HOH A 687 19.185 37.162 0.038 +HETATM 2061 O HOH A 687 19.162 37.253 1.033 +HETATM 2062 H HOH A 688 30.667 38.349 35.335 +HETATM 2063 H HOH A 688 30.352 39.851 35.894 +HETATM 2064 O HOH A 688 29.969 38.941 35.738 +HETATM 2065 H HOH A 689 25.558 27.555 38.460 +HETATM 2066 H HOH A 689 25.539 27.767 36.841 +HETATM 2067 O HOH A 689 25.020 27.431 37.626 +HETATM 2068 H HOH A 690 32.601 2.017 20.891 +HETATM 2069 H HOH A 690 33.689 1.592 19.750 +HETATM 2070 O HOH A 690 33.557 2.090 20.606 +HETATM 2071 H HOH A 691 38.741 24.418 29.617 +HETATM 2072 H HOH A 691 39.382 23.060 28.977 +HETATM 2073 O HOH A 691 38.540 23.492 29.298 +HETATM 2074 H HOH A 692 10.462 37.942 24.566 +HETATM 2075 H HOH A 692 10.628 39.498 24.097 +HETATM 2076 O HOH A 692 10.137 38.877 24.708 +HETATM 2077 H HOH A 693 8.783 38.267 1.960 +HETATM 2078 H HOH A 693 7.928 39.646 1.775 +HETATM 2079 O HOH A 693 8.846 39.253 1.803 +HETATM 2080 H HOH A 694 3.600 7.620 1.877 +HETATM 2081 H HOH A 694 4.188 9.143 1.883 +HETATM 2082 O HOH A 694 3.926 8.372 1.304 +HETATM 2083 H HOH A 695 26.450 2.171 23.217 +HETATM 2084 H HOH A 695 27.147 0.748 23.611 +HETATM 2085 O HOH A 695 26.300 1.277 23.641 +HETATM 2086 H HOH A 696 22.906 18.712 34.734 +HETATM 2087 H HOH A 696 22.612 17.449 33.741 +HETATM 2088 O HOH A 696 23.325 17.971 34.208 +HETATM 2089 H HOH A 697 12.987 23.024 11.347 +HETATM 2090 H HOH A 697 13.328 24.586 11.016 +HETATM 2091 O HOH A 697 13.320 23.657 10.648 +HETATM 2092 H HOH A 698 37.165 33.022 38.162 +HETATM 2093 H HOH A 698 36.042 32.349 39.139 +HETATM 2094 O HOH A 698 36.868 32.175 38.604 +HETATM 2095 H HOH A 699 1.239 36.933 24.079 +HETATM 2096 H HOH A 699 2.705 36.290 23.753 +HETATM 2097 O HOH A 699 1.725 36.102 23.806 +HETATM 2098 H HOH A 700 27.007 39.017 8.075 +HETATM 2099 H HOH A 700 25.601 38.304 7.650 +HETATM 2100 O HOH A 700 26.415 38.772 7.307 +HETATM 2101 H HOH A 701 16.897 3.204 7.524 +HETATM 2102 H HOH A 701 18.178 2.720 8.414 +HETATM 2103 O HOH A 701 17.496 2.433 7.742 +HETATM 2104 H HOH A 702 22.442 9.262 10.979 +HETATM 2105 H HOH A 702 21.405 10.390 11.544 +HETATM 2106 O HOH A 702 22.299 9.964 11.677 +HETATM 2107 H HOH A 703 29.968 8.721 21.773 +HETATM 2108 H HOH A 703 30.265 7.553 22.876 +HETATM 2109 O HOH A 703 29.573 7.950 22.274 +HETATM 2110 H HOH A 704 7.965 14.841 28.777 +HETATM 2111 H HOH A 704 9.514 14.373 28.994 +HETATM 2112 O HOH A 704 8.588 14.059 28.789 +HETATM 2113 H HOH A 705 31.351 29.054 21.261 +HETATM 2114 H HOH A 705 32.927 29.473 21.345 +HETATM 2115 O HOH A 705 31.990 29.821 21.308 +HETATM 2116 H HOH A 706 14.008 24.979 16.855 +HETATM 2117 H HOH A 706 13.524 23.479 17.284 +HETATM 2118 O HOH A 706 13.436 24.454 17.485 +HETATM 2119 H HOH A 707 30.819 37.555 1.929 +HETATM 2120 H HOH A 707 31.085 39.094 2.405 +HETATM 2121 O HOH A 707 31.471 38.173 2.369 +HETATM 2122 H HOH A 708 16.063 2.823 27.076 +HETATM 2123 H HOH A 708 14.456 3.113 27.100 +HETATM 2124 O HOH A 708 15.157 2.401 27.115 +HETATM 2125 H HOH A 709 18.515 27.640 3.704 +HETATM 2126 H HOH A 709 18.307 26.021 3.704 +HETATM 2127 O HOH A 709 18.983 26.756 3.704 +HETATM 2128 H HOH A 710 35.753 5.386 35.802 +HETATM 2129 H HOH A 710 34.750 5.019 34.566 +HETATM 2130 O HOH A 710 34.908 5.643 35.331 +HETATM 2131 H HOH A 711 36.337 25.941 1.224 +HETATM 2132 H HOH A 711 34.742 25.660 1.017 +HETATM 2133 O HOH A 711 35.662 25.361 0.768 +HETATM 2134 H HOH A 712 38.401 9.594 33.685 +HETATM 2135 H HOH A 712 40.005 9.878 33.802 +HETATM 2136 O HOH A 712 39.312 9.202 33.553 +HETATM 2137 H HOH A 713 4.045 5.271 6.202 +HETATM 2138 H HOH A 713 3.332 4.784 4.816 +HETATM 2139 O HOH A 713 3.832 4.481 5.627 +HETATM 2140 H HOH A 714 13.452 14.495 11.546 +HETATM 2141 H HOH A 714 12.611 15.889 11.421 +HETATM 2142 O HOH A 714 12.587 14.904 11.255 +HETATM 2143 H HOH A 715 3.730 19.822 17.018 +HETATM 2144 H HOH A 715 3.586 20.715 15.658 +HETATM 2145 O HOH A 715 4.183 20.098 16.170 +HETATM 2146 H HOH A 716 27.459 0.000 14.528 +HETATM 2147 H HOH A 716 26.382 0.597 13.456 +HETATM 2148 O HOH A 716 27.312 0.683 13.812 +HETATM 2149 H HOH A 717 10.738 4.091 20.766 +HETATM 2150 H HOH A 717 9.212 4.602 20.491 +HETATM 2151 O HOH A 717 10.179 4.796 20.329 +HETATM 2152 H HOH A 718 16.977 21.507 16.387 +HETATM 2153 H HOH A 718 18.284 22.470 16.206 +HETATM 2154 O HOH A 718 17.967 21.523 16.245 +HETATM 2155 H HOH A 719 24.595 37.027 10.041 +HETATM 2156 H HOH A 719 25.243 38.508 9.811 +HETATM 2157 O HOH A 719 25.152 37.748 10.454 +HETATM 2158 H HOH A 720 28.383 35.539 26.926 +HETATM 2159 H HOH A 720 26.859 36.078 27.161 +HETATM 2160 O HOH A 720 27.422 35.270 26.991 +HETATM 2161 H HOH A 721 8.514 26.428 6.538 +HETATM 2162 H HOH A 721 7.808 25.742 5.235 +HETATM 2163 O HOH A 721 8.072 26.608 5.659 +HETATM 2164 H HOH A 722 21.812 26.695 25.633 +HETATM 2165 H HOH A 722 21.405 28.276 25.677 +HETATM 2166 O HOH A 722 21.239 27.403 25.219 +HETATM 2167 H HOH A 723 39.563 24.481 22.570 +HETATM 2168 H HOH A 723 37.989 24.048 22.519 +HETATM 2169 O HOH A 723 38.929 23.708 22.533 +HETATM 2170 H HOH A 724 32.991 0.000 29.556 +HETATM 2171 H HOH A 724 31.858 0.550 28.516 +HETATM 2172 O HOH A 724 32.055 0.344 29.474 +HETATM 2173 H HOH A 725 25.536 18.161 13.465 +HETATM 2174 H HOH A 725 25.859 19.670 12.930 +HETATM 2175 O HOH A 725 26.189 18.727 12.962 +HETATM 2176 H HOH A 726 10.813 35.848 32.014 +HETATM 2177 H HOH A 726 11.530 34.575 31.285 +HETATM 2178 O HOH A 726 11.674 35.494 31.650 +HETATM 2179 H HOH A 727 13.157 25.908 32.379 +HETATM 2180 H HOH A 727 14.410 26.883 32.760 +HETATM 2181 O HOH A 727 14.123 25.934 32.634 +HETATM 2182 H HOH A 728 9.735 9.656 31.325 +HETATM 2183 H HOH A 728 8.740 8.428 31.734 +HETATM 2184 O HOH A 728 8.781 9.389 31.461 +HETATM 2185 H HOH A 729 25.336 28.156 20.464 +HETATM 2186 H HOH A 729 25.193 26.607 19.969 +HETATM 2187 O HOH A 729 24.690 27.438 20.202 +HETATM 2188 H HOH A 730 34.574 24.013 3.583 +HETATM 2189 H HOH A 730 34.144 23.111 2.292 +HETATM 2190 O HOH A 730 34.915 23.494 2.799 +HETATM 2191 H HOH A 731 24.058 7.569 35.317 +HETATM 2192 H HOH A 731 25.520 8.269 35.116 +HETATM 2193 O HOH A 731 24.540 8.439 35.216 +HETATM 2194 H HOH A 732 12.387 20.280 27.917 +HETATM 2195 H HOH A 732 10.799 19.920 28.041 +HETATM 2196 O HOH A 732 11.685 19.599 27.707 +HETATM 2197 H HOH A 733 38.332 18.566 8.196 +HETATM 2198 H HOH A 733 37.751 19.773 7.263 +HETATM 2199 O HOH A 733 38.412 19.537 7.974 +HETATM 2200 H HOH A 734 17.975 13.113 11.909 +HETATM 2201 H HOH A 734 18.029 13.423 13.512 +HETATM 2202 O HOH A 734 18.577 13.226 12.700 +HETATM 2203 H HOH A 735 11.081 21.087 0.481 +HETATM 2204 H HOH A 735 11.289 19.730 1.364 +HETATM 2205 O HOH A 735 11.589 20.229 0.551 +HETATM 2206 H HOH A 736 39.379 19.282 22.706 +HETATM 2207 H HOH A 736 39.952 20.771 23.051 +HETATM 2208 O HOH A 736 39.869 20.074 22.341 +HETATM 2209 H HOH A 737 6.474 0.001 24.775 +HETATM 2210 H HOH A 737 6.845 1.454 24.129 +HETATM 2211 O HOH A 737 6.719 0.483 23.933 +HETATM 2212 H HOH A 738 27.406 5.595 5.139 +HETATM 2213 H HOH A 738 28.420 6.872 5.232 +HETATM 2214 O HOH A 738 27.463 6.593 5.156 +HETATM 2215 H HOH A 739 23.270 21.720 33.274 +HETATM 2216 H HOH A 739 22.276 20.452 33.545 +HETATM 2217 O HOH A 739 22.602 21.326 33.905 +HETATM 2218 H HOH A 740 31.115 24.198 3.205 +HETATM 2219 H HOH A 740 29.729 24.592 3.973 +HETATM 2220 O HOH A 740 30.366 23.849 3.769 +HETATM 2221 H HOH A 741 29.029 13.647 33.320 +HETATM 2222 H HOH A 741 29.362 13.656 31.722 +HETATM 2223 O HOH A 741 28.970 14.181 32.477 +HETATM 2224 H HOH A 742 28.973 10.901 17.873 +HETATM 2225 H HOH A 742 30.215 9.986 18.411 +HETATM 2226 O HOH A 742 29.550 10.108 17.674 +HETATM 2227 H HOH A 743 34.150 23.042 35.983 +HETATM 2228 H HOH A 743 34.605 21.538 36.427 +HETATM 2229 O HOH A 743 33.835 22.106 36.140 +HETATM 2230 H HOH A 744 32.593 18.060 27.503 +HETATM 2231 H HOH A 744 32.762 17.977 25.881 +HETATM 2232 O HOH A 744 32.436 18.540 26.640 +HETATM 2233 H HOH A 745 21.372 14.899 12.564 +HETATM 2234 H HOH A 745 22.957 14.795 12.945 +HETATM 2235 O HOH A 745 22.205 14.355 12.456 +HETATM 2236 H HOH A 746 37.262 24.935 2.948 +HETATM 2237 H HOH A 746 36.551 26.064 3.889 +HETATM 2238 O HOH A 746 36.551 25.098 3.633 +HETATM 2239 H HOH A 747 27.534 9.705 19.746 +HETATM 2240 H HOH A 747 26.738 8.279 19.724 +HETATM 2241 O HOH A 747 27.322 8.879 20.270 +HETATM 2242 H HOH A 748 29.501 28.317 35.226 +HETATM 2243 H HOH A 748 30.698 29.428 35.198 +HETATM 2244 O HOH A 748 30.493 28.450 35.212 +HETATM 2245 H HOH A 749 11.605 7.632 8.961 +HETATM 2246 H HOH A 749 12.934 6.779 9.376 +HETATM 2247 O HOH A 749 12.358 7.072 8.614 +HETATM 2248 H HOH A 750 15.419 7.513 1.429 +HETATM 2249 H HOH A 750 15.599 5.973 1.942 +HETATM 2250 O HOH A 750 14.948 6.722 1.822 +HETATM 2251 H HOH A 751 5.342 21.864 32.001 +HETATM 2252 H HOH A 751 5.857 21.104 30.651 +HETATM 2253 O HOH A 751 6.035 21.250 31.623 +HETATM 2254 H HOH A 752 23.751 34.994 9.711 +HETATM 2255 H HOH A 752 22.230 34.648 9.229 +HETATM 2256 O HOH A 752 23.121 34.259 9.459 +HETATM 2257 H HOH A 753 3.274 33.565 3.382 +HETATM 2258 H HOH A 753 3.932 35.059 3.331 +HETATM 2259 O HOH A 753 3.075 34.544 3.339 +HETATM 2260 H HOH A 754 4.540 36.879 22.192 +HETATM 2261 H HOH A 754 5.630 38.093 22.264 +HETATM 2262 O HOH A 754 5.514 37.103 22.181 +HETATM 2263 H HOH A 755 22.244 23.758 7.552 +HETATM 2264 H HOH A 755 22.462 23.255 6.014 +HETATM 2265 O HOH A 755 22.145 22.987 6.923 +HETATM 2266 H HOH A 756 0.843 30.432 10.687 +HETATM 2267 H HOH A 756 -0.000 30.181 12.063 +HETATM 2268 O HOH A 756 0.060 29.958 11.091 +HETATM 2269 H HOH A 757 10.192 22.993 37.963 +HETATM 2270 H HOH A 757 10.873 24.250 38.751 +HETATM 2271 O HOH A 757 11.044 23.354 38.342 +HETATM 2272 H HOH A 758 36.508 24.295 39.956 +HETATM 2273 H HOH A 758 38.126 24.160 39.777 +HETATM 2274 O HOH A 758 37.265 23.654 39.828 +HETATM 2275 H HOH A 759 30.087 32.161 16.591 +HETATM 2276 H HOH A 759 30.400 30.578 16.846 +HETATM 2277 O HOH A 759 30.808 31.484 16.737 +HETATM 2278 H HOH A 760 24.632 29.260 10.080 +HETATM 2279 H HOH A 760 24.874 28.105 8.952 +HETATM 2280 O HOH A 760 24.726 28.277 9.925 +HETATM 2281 H HOH A 761 18.610 4.253 11.789 +HETATM 2282 H HOH A 761 17.948 2.791 11.487 +HETATM 2283 O HOH A 761 18.149 3.465 12.197 +HETATM 2284 H HOH A 762 32.936 26.120 33.501 +HETATM 2285 H HOH A 762 34.373 26.882 33.649 +HETATM 2286 O HOH A 762 33.383 27.009 33.600 +HETATM 2287 H HOH A 763 25.187 38.255 34.199 +HETATM 2288 H HOH A 763 25.075 38.490 35.811 +HETATM 2289 O HOH A 763 24.938 38.909 34.914 +HETATM 2290 H HOH A 764 0.296 12.211 36.320 +HETATM 2291 H HOH A 764 0.435 12.224 34.693 +HETATM 2292 O HOH A 764 -0.032 12.635 35.476 +HETATM 2293 H HOH A 765 10.715 17.706 26.051 +HETATM 2294 H HOH A 765 11.034 18.852 24.932 +HETATM 2295 O HOH A 765 11.270 18.510 25.841 +HETATM 2296 H HOH A 766 21.359 10.452 6.592 +HETATM 2297 H HOH A 766 22.955 10.743 6.779 +HETATM 2298 O HOH A 766 22.271 10.042 6.580 +HETATM 2299 H HOH A 767 33.114 34.985 3.708 +HETATM 2300 H HOH A 767 34.537 34.814 4.491 +HETATM 2301 O HOH A 767 34.015 35.391 3.863 +HETATM 2302 H HOH A 768 21.284 14.395 19.919 +HETATM 2303 H HOH A 768 21.020 14.901 21.449 +HETATM 2304 O HOH A 768 21.602 15.007 20.644 +HETATM 2305 H HOH A 769 27.813 1.145 21.539 +HETATM 2306 H HOH A 769 28.359 2.642 21.895 +HETATM 2307 O HOH A 769 28.609 1.677 21.826 +HETATM 2308 H HOH A 770 26.352 38.699 5.093 +HETATM 2309 H HOH A 770 27.901 38.299 5.421 +HETATM 2310 O HOH A 770 26.967 37.951 5.343 +HETATM 2311 H HOH A 771 31.856 20.262 8.080 +HETATM 2312 H HOH A 771 30.432 19.865 7.386 +HETATM 2313 O HOH A 771 30.864 20.377 8.128 +HETATM 2314 H HOH A 772 6.395 15.325 17.057 +HETATM 2315 H HOH A 772 6.020 14.052 16.106 +HETATM 2316 O HOH A 772 6.756 14.658 16.404 +HETATM 2317 H HOH A 773 25.658 35.054 5.233 +HETATM 2318 H HOH A 773 27.163 35.657 5.429 +HETATM 2319 O HOH A 773 26.201 35.892 5.298 +HETATM 2320 H HOH A 774 21.004 22.032 18.270 +HETATM 2321 H HOH A 774 22.334 22.810 17.727 +HETATM 2322 O HOH A 774 21.558 22.860 18.355 +HETATM 2323 H HOH A 775 18.127 22.943 33.907 +HETATM 2324 H HOH A 775 17.191 24.074 34.622 +HETATM 2325 O HOH A 775 18.129 23.756 34.488 +HETATM 2326 H HOH A 776 39.987 35.986 6.789 +HETATM 2327 H HOH A 776 40.001 34.637 5.868 +HETATM 2328 O HOH A 776 39.589 35.077 6.666 +HETATM 2329 H HOH A 777 37.162 39.017 17.786 +HETATM 2330 H HOH A 777 38.614 38.863 18.517 +HETATM 2331 O HOH A 777 37.903 38.382 18.004 +HETATM 2332 H HOH A 778 2.495 5.467 14.695 +HETATM 2333 H HOH A 778 1.305 6.586 14.668 +HETATM 2334 O HOH A 778 1.538 5.636 14.459 +HETATM 2335 H HOH A 779 6.172 32.222 32.329 +HETATM 2336 H HOH A 779 5.102 32.818 33.409 +HETATM 2337 O HOH A 779 5.407 31.995 32.932 +HETATM 2338 H HOH A 780 35.811 40.004 35.669 +HETATM 2339 H HOH A 780 37.357 39.586 35.991 +HETATM 2340 O HOH A 780 36.440 39.237 35.799 +HETATM 2341 H HOH A 781 1.755 32.659 6.751 +HETATM 2342 H HOH A 781 3.246 32.763 6.094 +HETATM 2343 O HOH A 781 2.436 33.281 6.365 +HETATM 2344 H HOH A 782 12.637 17.359 31.349 +HETATM 2345 H HOH A 782 14.111 17.787 30.791 +HETATM 2346 O HOH A 782 13.163 17.601 30.534 +HETATM 2347 H HOH A 783 19.776 32.602 21.535 +HETATM 2348 H HOH A 783 19.236 34.136 21.390 +HETATM 2349 O HOH A 783 19.054 33.181 21.156 +HETATM 2350 H HOH A 784 2.702 36.294 21.133 +HETATM 2351 H HOH A 784 2.126 34.776 20.959 +HETATM 2352 O HOH A 784 2.023 35.635 21.459 +HETATM 2353 H HOH A 785 26.997 26.131 37.062 +HETATM 2354 H HOH A 785 27.710 27.597 37.159 +HETATM 2355 O HOH A 785 27.866 26.610 37.188 +HETATM 2356 H HOH A 786 26.633 4.212 6.666 +HETATM 2357 H HOH A 786 25.791 4.225 8.064 +HETATM 2358 O HOH A 786 26.156 4.792 7.326 +HETATM 2359 H HOH A 787 38.934 4.757 8.006 +HETATM 2360 H HOH A 787 38.488 5.174 9.520 +HETATM 2361 O HOH A 787 38.202 4.705 8.685 +HETATM 2362 H HOH A 788 35.019 22.203 14.535 +HETATM 2363 H HOH A 788 35.487 20.661 14.273 +HETATM 2364 O HOH A 788 34.940 21.260 14.857 +HETATM 2365 H HOH A 789 17.200 39.572 35.276 +HETATM 2366 H HOH A 789 17.018 37.951 35.215 +HETATM 2367 O HOH A 789 17.678 38.695 35.311 +HETATM 2368 H HOH A 790 7.960 2.038 19.905 +HETATM 2369 H HOH A 790 6.537 2.838 19.939 +HETATM 2370 O HOH A 790 7.531 2.941 19.924 +HETATM 2371 H HOH A 791 30.825 12.720 3.677 +HETATM 2372 H HOH A 791 31.390 14.208 4.044 +HETATM 2373 O HOH A 791 30.724 13.504 4.290 +HETATM 2374 H HOH A 792 24.808 30.104 0.824 +HETATM 2375 H HOH A 792 24.642 28.701 0.005 +HETATM 2376 O HOH A 792 24.431 29.678 0.002 +HETATM 2377 H HOH A 793 23.064 33.055 12.844 +HETATM 2378 H HOH A 793 23.337 34.206 11.718 +HETATM 2379 O HOH A 793 22.762 33.941 12.491 +HETATM 2380 H HOH A 794 12.621 29.871 38.712 +HETATM 2381 H HOH A 794 12.122 28.318 38.794 +HETATM 2382 O HOH A 794 12.914 28.915 38.672 +HETATM 2383 H HOH A 795 2.483 26.929 25.920 +HETATM 2384 H HOH A 795 0.867 27.110 25.766 +HETATM 2385 O HOH A 795 1.723 27.576 25.988 +HETATM 2386 H HOH A 796 6.489 5.287 28.564 +HETATM 2387 H HOH A 796 7.348 6.673 28.653 +HETATM 2388 O HOH A 796 6.442 6.283 28.489 +HETATM 2389 H HOH A 797 11.792 17.109 16.598 +HETATM 2390 H HOH A 797 10.994 16.016 15.685 +HETATM 2391 O HOH A 797 10.904 16.862 16.209 +HETATM 2392 H HOH A 798 34.072 21.951 4.159 +HETATM 2393 H HOH A 798 32.735 22.869 3.963 +HETATM 2394 O HOH A 798 33.085 21.933 3.999 +HETATM 2395 H HOH A 799 17.852 9.181 31.635 +HETATM 2396 H HOH A 799 17.815 7.607 32.069 +HETATM 2397 O HOH A 799 18.403 8.405 31.942 +HETATM 2398 H HOH A 800 9.223 22.699 35.530 +HETATM 2399 H HOH A 800 8.323 24.061 35.574 +HETATM 2400 O HOH A 800 8.293 23.065 35.495 +HETATM 2401 H HOH A 801 31.329 29.524 9.671 +HETATM 2402 H HOH A 801 29.961 30.366 9.964 +HETATM 2403 O HOH A 801 30.412 29.480 10.068 +HETATM 2404 H HOH A 802 40.001 35.123 10.657 +HETATM 2405 H HOH A 802 39.684 33.635 10.063 +HETATM 2406 O HOH A 802 40.002 34.554 9.834 +HETATM 2407 H HOH A 803 34.735 2.322 15.896 +HETATM 2408 H HOH A 803 35.820 1.665 16.925 +HETATM 2409 O HOH A 803 35.109 2.360 16.823 +HETATM 2410 H HOH A 804 28.959 11.861 30.515 +HETATM 2411 H HOH A 804 30.427 11.203 30.238 +HETATM 2412 O HOH A 804 29.446 11.019 30.283 +HETATM 2413 H HOH A 805 3.637 22.317 14.151 +HETATM 2414 H HOH A 805 5.188 21.805 14.149 +HETATM 2415 O HOH A 805 4.551 22.481 13.780 +HETATM 2416 H HOH A 806 14.360 18.398 13.812 +HETATM 2417 H HOH A 806 13.751 17.515 15.043 +HETATM 2418 O HOH A 806 13.810 17.597 14.049 +HETATM 2419 H HOH A 807 5.221 29.487 10.989 +HETATM 2420 H HOH A 807 6.832 29.634 11.214 +HETATM 2421 O HOH A 807 6.085 28.988 11.060 +HETATM 2422 H HOH A 808 10.908 21.130 31.056 +HETATM 2423 H HOH A 808 12.407 21.424 31.634 +HETATM 2424 O HOH A 808 11.887 21.044 30.870 +HETATM 2425 H HOH A 809 6.616 9.501 28.459 +HETATM 2426 H HOH A 809 5.056 9.656 28.003 +HETATM 2427 O HOH A 809 5.778 9.004 28.235 +HETATM 2428 H HOH A 810 1.381 21.263 22.837 +HETATM 2429 H HOH A 810 1.661 19.709 23.253 +HETATM 2430 O HOH A 810 2.062 20.622 23.192 +HETATM 2431 H HOH A 811 23.810 13.896 15.908 +HETATM 2432 H HOH A 811 22.449 13.944 16.810 +HETATM 2433 O HOH A 811 23.237 13.386 16.551 +HETATM 2434 H HOH A 812 9.406 26.901 14.043 +HETATM 2435 H HOH A 812 10.617 25.810 13.940 +HETATM 2436 O HOH A 812 9.625 25.927 13.975 +HETATM 2437 H HOH A 813 19.441 24.713 25.605 +HETATM 2438 H HOH A 813 18.691 26.142 25.354 +HETATM 2439 O HOH A 813 18.659 25.281 25.861 +HETATM 2440 H HOH A 814 10.877 37.919 11.720 +HETATM 2441 H HOH A 814 10.698 36.763 10.581 +HETATM 2442 O HOH A 814 10.527 37.722 10.804 +HETATM 2443 H HOH A 815 1.407 29.209 20.063 +HETATM 2444 H HOH A 815 0.054 29.974 19.563 +HETATM 2445 O HOH A 815 0.992 30.101 19.882 +HETATM 2446 H HOH A 816 23.735 38.978 27.006 +HETATM 2447 H HOH A 816 22.857 38.598 25.683 +HETATM 2448 O HOH A 816 22.899 39.178 26.495 +HETATM 2449 H HOH A 817 24.768 28.748 33.919 +HETATM 2450 H HOH A 817 25.057 30.355 33.908 +HETATM 2451 O HOH A 817 24.345 29.654 33.915 +HETATM 2452 H HOH A 818 14.006 23.597 15.140 +HETATM 2453 H HOH A 818 15.284 22.761 15.721 +HETATM 2454 O HOH A 818 14.845 23.112 14.894 +HETATM 2455 H HOH A 819 2.281 20.785 10.344 +HETATM 2456 H HOH A 819 2.861 22.310 10.277 +HETATM 2457 O HOH A 819 2.741 21.459 9.766 +HETATM 2458 H HOH A 820 20.529 29.532 12.704 +HETATM 2459 H HOH A 820 20.385 30.088 11.175 +HETATM 2460 O HOH A 820 20.315 29.280 11.760 +HETATM 2461 H HOH A 821 2.852 24.710 30.682 +HETATM 2462 H HOH A 821 2.147 23.283 31.045 +HETATM 2463 O HOH A 821 2.857 23.727 30.499 +HETATM 2464 H HOH A 822 14.669 9.279 12.822 +HETATM 2465 H HOH A 822 15.851 8.486 13.623 +HETATM 2466 O HOH A 822 14.982 8.971 13.720 +HETATM 2467 H HOH A 823 26.758 25.713 9.160 +HETATM 2468 H HOH A 823 26.623 27.164 9.898 +HETATM 2469 O HOH A 823 27.084 26.277 9.920 +HETATM 2470 H HOH A 824 25.328 35.302 28.538 +HETATM 2471 H HOH A 824 26.249 33.970 28.324 +HETATM 2472 O HOH A 824 25.312 34.318 28.362 +HETATM 2473 H HOH A 825 31.493 21.026 13.240 +HETATM 2474 H HOH A 825 30.667 22.385 13.611 +HETATM 2475 O HOH A 825 30.583 21.432 13.322 +HETATM 2476 H HOH A 826 25.421 29.190 31.051 +HETATM 2477 H HOH A 826 24.206 30.279 31.104 +HETATM 2478 O HOH A 826 25.183 30.154 30.934 +HETATM 2479 H HOH A 827 39.912 21.795 7.951 +HETATM 2480 H HOH A 827 38.540 22.663 7.784 +HETATM 2481 O HOH A 827 39.537 22.714 7.829 +HETATM 2482 H HOH A 828 17.431 -0.000 31.849 +HETATM 2483 H HOH A 828 17.806 1.078 30.681 +HETATM 2484 O HOH A 828 18.075 0.713 31.572 +HETATM 2485 H HOH A 829 25.454 19.515 35.946 +HETATM 2486 H HOH A 829 24.874 20.738 35.033 +HETATM 2487 O HOH A 829 24.672 19.835 35.411 +HETATM 2488 H HOH A 830 12.755 23.574 24.161 +HETATM 2489 H HOH A 830 13.736 24.040 25.380 +HETATM 2490 O HOH A 830 13.386 23.256 24.870 +HETATM 2491 H HOH A 831 10.904 25.042 26.924 +HETATM 2492 H HOH A 831 11.668 23.855 26.102 +HETATM 2493 O HOH A 831 11.735 24.487 26.873 +HETATM 2494 H HOH A 832 6.695 23.952 2.491 +HETATM 2495 H HOH A 832 6.552 25.408 3.217 +HETATM 2496 O HOH A 832 6.075 24.561 2.985 +HETATM 2497 H HOH A 833 34.008 16.189 27.194 +HETATM 2498 H HOH A 833 32.968 14.930 27.197 +HETATM 2499 O HOH A 833 33.043 15.927 27.207 +HETATM 2500 H HOH A 834 25.588 12.406 5.391 +HETATM 2501 H HOH A 834 24.633 11.081 5.394 +HETATM 2502 O HOH A 834 24.642 12.080 5.392 +HETATM 2503 H HOH A 835 28.297 15.752 2.314 +HETATM 2504 H HOH A 835 27.602 17.216 2.116 +HETATM 2505 O HOH A 835 28.447 16.740 2.356 +HETATM 2506 H HOH A 836 27.387 35.927 14.648 +HETATM 2507 H HOH A 836 25.777 35.658 14.608 +HETATM 2508 O HOH A 836 26.671 35.294 14.351 +HETATM 2509 H HOH A 837 32.441 5.771 18.638 +HETATM 2510 H HOH A 837 31.125 4.849 18.346 +HETATM 2511 O HOH A 837 31.806 5.105 19.031 +HETATM 2512 H HOH A 838 33.263 27.150 2.653 +HETATM 2513 H HOH A 838 34.481 28.219 2.859 +HETATM 2514 O HOH A 838 34.195 27.271 2.996 +HETATM 2515 H HOH A 839 28.784 28.302 10.974 +HETATM 2516 H HOH A 839 28.820 26.707 11.321 +HETATM 2517 O HOH A 839 28.255 27.531 11.328 +HETATM 2518 H HOH A 840 11.538 36.321 15.985 +HETATM 2519 H HOH A 840 12.693 37.453 15.755 +HETATM 2520 O HOH A 840 11.717 37.302 15.910 +HETATM 2521 H HOH A 841 35.415 8.469 16.813 +HETATM 2522 H HOH A 841 34.512 7.206 17.320 +HETATM 2523 O HOH A 841 34.690 7.828 16.558 +HETATM 2524 H HOH A 842 39.044 18.828 35.780 +HETATM 2525 H HOH A 842 37.470 19.020 36.172 +HETATM 2526 O HOH A 842 38.260 18.412 36.242 +HETATM 2527 H HOH A 843 8.073 31.485 9.390 +HETATM 2528 H HOH A 843 9.311 31.898 8.408 +HETATM 2529 O HOH A 843 9.017 31.277 9.134 +HETATM 2530 H HOH A 844 27.924 20.917 22.960 +HETATM 2531 H HOH A 844 26.741 20.009 22.294 +HETATM 2532 O HOH A 844 27.228 20.880 22.242 +HETATM 2533 H HOH A 845 28.358 20.809 30.384 +HETATM 2534 H HOH A 845 28.781 19.457 31.196 +HETATM 2535 O HOH A 845 28.053 20.125 31.047 +HETATM 2536 H HOH A 846 37.706 32.031 14.081 +HETATM 2537 H HOH A 846 38.695 31.901 15.374 +HETATM 2538 O HOH A 846 38.006 32.471 14.927 +HETATM 2539 H HOH A 847 34.015 24.814 8.565 +HETATM 2540 H HOH A 847 32.476 25.183 8.163 +HETATM 2541 O HOH A 847 33.186 25.290 8.858 +HETATM 2542 H HOH A 848 19.176 0.797 8.879 +HETATM 2543 H HOH A 848 20.182 1.911 9.522 +HETATM 2544 O HOH A 848 20.134 1.058 9.003 +HETATM 2545 H HOH A 849 20.908 7.251 30.180 +HETATM 2546 H HOH A 849 19.740 8.392 30.195 +HETATM 2547 O HOH A 849 20.715 8.221 30.330 +HETATM 2548 H HOH A 850 30.583 8.351 2.152 +HETATM 2549 H HOH A 850 31.807 8.264 3.230 +HETATM 2550 O HOH A 850 31.576 8.294 2.258 +HETATM 2551 H HOH A 851 33.886 37.638 8.940 +HETATM 2552 H HOH A 851 34.482 38.993 9.630 +HETATM 2553 O HOH A 851 34.242 38.035 9.786 +HETATM 2554 H HOH A 852 1.424 13.236 29.071 +HETATM 2555 H HOH A 852 2.126 13.894 30.391 +HETATM 2556 O HOH A 852 1.370 13.327 30.066 +HETATM 2557 H HOH A 853 25.037 14.171 14.092 +HETATM 2558 H HOH A 853 25.898 15.195 15.027 +HETATM 2559 O HOH A 853 25.958 14.463 14.349 +HETATM 2560 H HOH A 854 37.675 37.388 37.038 +HETATM 2561 H HOH A 854 36.284 36.565 36.804 +HETATM 2562 O HOH A 854 37.280 36.520 36.736 +HETATM 2563 H HOH A 855 27.775 30.175 10.128 +HETATM 2564 H HOH A 855 26.710 29.274 9.279 +HETATM 2565 O HOH A 855 26.894 29.703 10.163 +HETATM 2566 H HOH A 856 21.718 21.996 12.052 +HETATM 2567 H HOH A 856 20.218 22.511 12.444 +HETATM 2568 O HOH A 856 20.807 21.709 12.349 +HETATM 2569 H HOH A 857 0.049 1.393 5.331 +HETATM 2570 H HOH A 857 0.611 1.970 3.910 +HETATM 2571 O HOH A 857 -0.000 2.151 4.680 +HETATM 2572 H HOH A 858 4.010 37.115 16.480 +HETATM 2573 H HOH A 858 5.318 38.042 16.793 +HETATM 2574 O HOH A 858 4.356 37.887 17.015 +HETATM 2575 H HOH A 859 13.186 10.293 23.919 +HETATM 2576 H HOH A 859 11.583 10.306 23.609 +HETATM 2577 O HOH A 859 12.376 10.873 23.827 +HETATM 2578 H HOH A 860 27.061 31.259 34.002 +HETATM 2579 H HOH A 860 28.673 31.085 34.200 +HETATM 2580 O HOH A 860 27.931 31.745 34.088 +HETATM 2581 H HOH A 861 22.001 24.331 24.073 +HETATM 2582 H HOH A 861 23.064 24.954 25.144 +HETATM 2583 O HOH A 861 22.570 25.124 24.293 +HETATM 2584 H HOH A 862 36.445 39.178 21.737 +HETATM 2585 H HOH A 862 37.923 38.488 21.793 +HETATM 2586 O HOH A 862 36.940 38.316 21.844 +HETATM 2587 H HOH A 863 36.057 19.743 11.388 +HETATM 2588 H HOH A 863 35.865 18.988 12.823 +HETATM 2589 O HOH A 863 35.390 19.358 12.025 +HETATM 2590 H HOH A 864 14.507 8.589 8.034 +HETATM 2591 H HOH A 864 13.956 7.348 7.127 +HETATM 2592 O HOH A 864 14.685 7.649 7.741 +HETATM 2593 H HOH A 865 12.254 12.982 23.212 +HETATM 2594 H HOH A 865 13.397 13.953 22.567 +HETATM 2595 O HOH A 865 12.619 13.913 23.194 +HETATM 2596 H HOH A 866 4.277 33.967 26.008 +HETATM 2597 H HOH A 866 3.923 33.704 27.581 +HETATM 2598 O HOH A 866 3.576 34.063 26.715 +HETATM 2599 H HOH A 867 26.068 25.892 32.586 +HETATM 2600 H HOH A 867 25.354 27.339 32.335 +HETATM 2601 O HOH A 867 26.219 26.879 32.532 +HETATM 2602 H HOH A 868 22.617 33.899 7.122 +HETATM 2603 H HOH A 868 22.900 35.496 7.313 +HETATM 2604 O HOH A 868 23.327 34.596 7.226 +HETATM 2605 H HOH A 869 21.203 25.867 34.115 +HETATM 2606 H HOH A 869 22.640 25.866 33.338 +HETATM 2607 O HOH A 869 22.090 25.411 34.038 +HETATM 2608 H HOH A 870 8.218 1.729 26.141 +HETATM 2609 H HOH A 870 9.178 0.501 26.629 +HETATM 2610 O HOH A 870 9.003 1.482 26.710 +HETATM 2611 H HOH A 871 24.297 1.404 5.143 +HETATM 2612 H HOH A 871 25.810 1.490 5.752 +HETATM 2613 O HOH A 871 24.862 1.248 5.954 +HETATM 2614 H HOH A 872 35.183 8.696 20.345 +HETATM 2615 H HOH A 872 35.586 10.249 20.649 +HETATM 2616 O HOH A 872 34.828 9.622 20.472 +HETATM 2617 H HOH A 873 26.717 22.972 22.704 +HETATM 2618 H HOH A 873 27.389 22.823 21.223 +HETATM 2619 O HOH A 873 26.620 23.204 21.735 +HETATM 2620 H HOH A 874 19.244 15.307 12.943 +HETATM 2621 H HOH A 874 18.615 15.484 14.439 +HETATM 2622 O HOH A 874 19.461 15.389 13.916 +HETATM 2623 H HOH A 875 16.730 17.739 4.794 +HETATM 2624 H HOH A 875 15.430 18.726 4.737 +HETATM 2625 O HOH A 875 15.869 17.982 5.240 +HETATM 2626 H HOH A 876 12.079 38.070 21.130 +HETATM 2627 H HOH A 876 11.705 39.652 20.974 +HETATM 2628 O HOH A 876 11.347 38.748 21.205 +HETATM 2629 H HOH A 877 26.654 1.230 0.053 +HETATM 2630 H HOH A 877 27.677 2.502 0.031 +HETATM 2631 O HOH A 877 26.717 2.227 -0.000 +HETATM 2632 H HOH A 878 2.658 23.233 19.320 +HETATM 2633 H HOH A 878 2.889 21.636 19.572 +HETATM 2634 O HOH A 878 3.344 22.510 19.409 +HETATM 2635 H HOH A 879 6.644 27.982 33.340 +HETATM 2636 H HOH A 879 6.070 27.470 34.781 +HETATM 2637 O HOH A 879 5.870 27.551 33.805 +HETATM 2638 H HOH A 880 33.391 6.055 25.220 +HETATM 2639 H HOH A 880 32.184 4.981 24.981 +HETATM 2640 O HOH A 880 33.174 5.092 25.054 +HETATM 2641 H HOH A 881 22.025 33.490 23.494 +HETATM 2642 H HOH A 881 20.474 32.991 23.604 +HETATM 2643 O HOH A 881 21.426 32.691 23.542 +HETATM 2644 H HOH A 882 20.025 36.208 10.183 +HETATM 2645 H HOH A 882 21.246 36.030 11.252 +HETATM 2646 O HOH A 882 20.367 35.664 10.949 +HETATM 2647 H HOH A 883 28.691 10.420 5.364 +HETATM 2648 H HOH A 883 29.616 10.935 4.120 +HETATM 2649 O HOH A 883 28.691 10.919 4.497 +HETATM 2650 H HOH A 884 25.375 27.211 13.045 +HETATM 2651 H HOH A 884 26.912 26.679 12.893 +HETATM 2652 O HOH A 884 26.336 27.425 13.225 +HETATM 2653 H HOH A 885 7.636 19.413 -0.000 +HETATM 2654 H HOH A 885 6.946 18.128 0.734 +HETATM 2655 O HOH A 885 6.770 18.955 0.201 +HETATM 2656 H HOH A 886 21.167 20.676 2.157 +HETATM 2657 H HOH A 886 21.468 19.143 2.633 +HETATM 2658 O HOH A 886 21.659 19.833 1.936 +HETATM 2659 H HOH A 887 21.921 23.589 9.968 +HETATM 2660 H HOH A 887 20.594 22.690 10.284 +HETATM 2661 O HOH A 887 20.975 23.405 9.699 +HETATM 2662 H HOH A 888 27.550 7.239 22.765 +HETATM 2663 H HOH A 888 28.640 6.111 23.221 +HETATM 2664 O HOH A 888 27.832 6.285 22.659 +HETATM 2665 H HOH A 889 19.763 6.493 4.789 +HETATM 2666 H HOH A 889 21.378 6.496 4.545 +HETATM 2667 O HOH A 889 20.485 6.426 4.100 +HETATM 2668 H HOH A 890 15.089 29.216 24.637 +HETATM 2669 H HOH A 890 13.652 29.973 24.464 +HETATM 2670 O HOH A 890 14.603 30.082 24.752 +HETATM 2671 H HOH A 891 13.787 14.003 31.096 +HETATM 2672 H HOH A 891 14.263 13.186 32.428 +HETATM 2673 O HOH A 891 13.479 13.580 31.949 +HETATM 2674 H HOH A 892 13.601 20.897 37.554 +HETATM 2675 H HOH A 892 13.491 19.280 37.751 +HETATM 2676 O HOH A 892 14.111 20.063 37.766 +HETATM 2677 H HOH A 893 7.005 0.977 0.346 +HETATM 2678 H HOH A 893 8.318 1.582 1.105 +HETATM 2679 O HOH A 893 7.550 1.800 0.504 +HETATM 2680 H HOH A 894 16.861 7.042 4.227 +HETATM 2681 H HOH A 894 16.026 8.009 5.244 +HETATM 2682 O HOH A 894 16.018 7.565 4.348 +HETATM 2683 H HOH A 895 39.978 2.957 31.287 +HETATM 2684 H HOH A 895 38.351 2.908 31.421 +HETATM 2685 O HOH A 895 39.133 3.484 31.186 +HETATM 2686 H HOH A 896 21.122 31.912 39.057 +HETATM 2687 H HOH A 896 21.028 33.395 38.380 +HETATM 2688 O HOH A 896 21.505 32.835 39.056 +HETATM 2689 H HOH A 897 36.477 28.295 21.363 +HETATM 2690 H HOH A 897 36.597 28.726 19.793 +HETATM 2691 O HOH A 897 36.045 28.233 20.463 +HETATM 2692 H HOH A 898 1.826 9.209 30.789 +HETATM 2693 H HOH A 898 2.764 10.524 31.029 +HETATM 2694 O HOH A 898 2.763 9.530 30.925 +HETATM 2695 H HOH A 899 37.480 37.804 4.155 +HETATM 2696 H HOH A 899 36.100 38.637 4.419 +HETATM 2697 O HOH A 899 36.814 38.083 4.847 +HETATM 2698 H HOH A 900 39.821 8.386 16.647 +HETATM 2699 H HOH A 900 39.598 7.454 17.969 +HETATM 2700 O HOH A 900 39.405 8.343 17.556 +HETATM 2701 H HOH A 901 1.151 30.436 16.852 +HETATM 2702 H HOH A 901 1.714 29.539 15.609 +HETATM 2703 O HOH A 901 1.880 30.348 16.173 +HETATM 2704 H HOH A 902 10.441 37.293 4.383 +HETATM 2705 H HOH A 902 10.422 38.902 4.662 +HETATM 2706 O HOH A 902 9.868 38.071 4.640 +HETATM 2707 H HOH A 903 28.275 10.684 39.997 +HETATM 2708 H HOH A 903 26.788 10.007 40.000 +HETATM 2709 O HOH A 903 27.292 10.871 39.999 +HETATM 2710 H HOH A 904 10.623 30.864 39.578 +HETATM 2711 H HOH A 904 9.293 30.007 39.176 +HETATM 2712 O HOH A 904 10.290 29.983 39.242 +HETATM 2713 H HOH A 905 25.157 19.779 7.559 +HETATM 2714 H HOH A 905 26.560 20.613 7.577 +HETATM 2715 O HOH A 905 25.627 20.578 7.933 +HETATM 2716 H HOH A 906 16.042 1.964 35.397 +HETATM 2717 H HOH A 906 15.144 0.694 34.900 +HETATM 2718 O HOH A 906 16.071 1.061 34.969 +HETATM 2719 H HOH A 907 31.294 24.990 10.144 +HETATM 2720 H HOH A 907 30.199 26.121 9.710 +HETATM 2721 O HOH A 907 30.350 25.143 9.852 +HETATM 2722 H HOH A 908 33.100 38.307 15.045 +HETATM 2723 H HOH A 908 31.765 37.845 15.865 +HETATM 2724 O HOH A 908 32.119 38.464 15.164 +HETATM 2725 H HOH A 909 0.042 23.382 18.051 +HETATM 2726 H HOH A 909 0.530 22.531 19.357 +HETATM 2727 O HOH A 909 0.091 22.471 18.462 +HETATM 2728 H HOH A 910 38.133 39.863 24.791 +HETATM 2729 H HOH A 910 39.341 39.277 25.721 +HETATM 2730 O HOH A 910 38.881 39.201 24.837 +HETATM 2731 H HOH A 911 9.034 34.237 39.241 +HETATM 2732 H HOH A 911 8.301 32.860 38.758 +HETATM 2733 O HOH A 911 9.072 33.475 38.594 +HETATM 2734 H HOH A 912 38.622 6.068 31.603 +HETATM 2735 H HOH A 912 39.774 6.021 32.760 +HETATM 2736 O HOH A 912 39.339 5.509 32.021 +HETATM 2737 H HOH A 913 23.776 36.309 5.232 +HETATM 2738 H HOH A 913 23.802 37.922 5.486 +HETATM 2739 O HOH A 913 24.072 37.033 5.855 +HETATM 2740 H HOH A 914 15.146 14.509 0.082 +HETATM 2741 H HOH A 914 14.165 14.034 1.298 +HETATM 2742 O HOH A 914 14.473 13.827 0.370 +HETATM 2743 H HOH A 915 9.634 13.901 0.573 +HETATM 2744 H HOH A 915 8.077 13.874 1.067 +HETATM 2745 O HOH A 915 8.989 14.236 1.260 +HETATM 2746 H HOH A 916 18.731 38.734 11.218 +HETATM 2747 H HOH A 916 19.713 40.005 10.922 +HETATM 2748 O HOH A 916 19.063 39.364 10.516 +HETATM 2749 H HOH A 917 35.810 15.858 12.115 +HETATM 2750 H HOH A 917 37.089 16.775 12.551 +HETATM 2751 O HOH A 917 36.092 16.743 12.486 +HETATM 2752 H HOH A 918 37.809 11.541 31.473 +HETATM 2753 H HOH A 918 37.279 11.262 29.954 +HETATM 2754 O HOH A 918 37.055 11.180 30.924 +HETATM 2755 H HOH A 919 18.424 7.573 14.374 +HETATM 2756 H HOH A 919 17.910 6.656 15.624 +HETATM 2757 O HOH A 919 18.223 6.640 14.675 +HETATM 2758 H HOH A 920 28.310 -0.000 2.674 +HETATM 2759 H HOH A 920 27.898 1.578 2.756 +HETATM 2760 O HOH A 920 28.536 0.921 2.356 +HETATM 2761 H HOH A 921 30.792 32.267 21.039 +HETATM 2762 H HOH A 921 29.317 32.918 21.297 +HETATM 2763 O HOH A 921 30.262 33.115 21.038 +HETATM 2764 H HOH A 922 24.984 11.314 0.457 +HETATM 2765 H HOH A 922 25.459 9.782 0.762 +HETATM 2766 O HOH A 922 25.751 10.673 0.416 +HETATM 2767 H HOH A 923 18.006 19.461 28.651 +HETATM 2768 H HOH A 923 18.525 20.585 27.586 +HETATM 2769 O HOH A 923 18.591 19.625 27.857 +HETATM 2770 H HOH A 924 37.104 10.386 24.785 +HETATM 2771 H HOH A 924 37.061 11.755 25.676 +HETATM 2772 O HOH A 924 37.628 11.186 25.080 +HETATM 2773 H HOH A 925 9.780 7.127 14.689 +HETATM 2774 H HOH A 925 8.638 8.164 15.225 +HETATM 2775 O HOH A 925 9.034 7.734 14.414 +HETATM 2776 H HOH A 926 12.172 23.143 1.256 +HETATM 2777 H HOH A 926 13.724 22.637 1.215 +HETATM 2778 O HOH A 926 13.116 23.381 1.489 +HETATM 2779 H HOH A 927 38.583 32.992 28.508 +HETATM 2780 H HOH A 927 37.451 31.844 28.248 +HETATM 2781 O HOH A 927 38.196 32.365 27.832 +HETATM 2782 H HOH A 928 20.513 19.988 7.867 +HETATM 2783 H HOH A 928 20.942 18.718 6.935 +HETATM 2784 O HOH A 928 20.557 19.640 6.931 +HETATM 2785 H HOH A 929 29.191 13.892 1.548 +HETATM 2786 H HOH A 929 28.671 13.892 0.001 +HETATM 2787 O HOH A 929 28.400 14.028 0.953 +HETATM 2788 H HOH A 930 32.044 8.622 29.727 +HETATM 2789 H HOH A 930 33.158 7.441 29.551 +HETATM 2790 O HOH A 930 32.598 8.115 29.068 +HETATM 2791 H HOH A 931 28.608 18.947 38.307 +HETATM 2792 H HOH A 931 27.458 17.814 38.060 +HETATM 2793 O HOH A 931 27.933 18.596 37.657 +HETATM 2794 H HOH A 932 37.761 4.020 26.043 +HETATM 2795 H HOH A 932 38.255 2.596 26.672 +HETATM 2796 O HOH A 932 37.614 3.031 26.041 +HETATM 2797 H HOH A 933 11.750 39.789 14.513 +HETATM 2798 H HOH A 933 12.276 39.593 16.046 +HETATM 2799 O HOH A 933 11.569 40.004 15.473 +HETATM 2800 H HOH A 934 27.768 3.714 33.955 +HETATM 2801 H HOH A 934 28.074 4.884 32.857 +HETATM 2802 O HOH A 934 27.419 4.186 33.145 +HETATM 2803 H HOH A 935 11.350 5.992 22.768 +HETATM 2804 H HOH A 935 10.466 6.933 21.768 +HETATM 2805 O HOH A 935 10.960 6.904 22.637 +HETATM 2806 H HOH A 936 13.435 17.415 3.430 +HETATM 2807 H HOH A 936 13.516 19.046 3.415 +HETATM 2808 O HOH A 936 12.900 18.260 3.427 +HETATM 2809 H HOH A 937 31.607 10.398 9.704 +HETATM 2810 H HOH A 937 31.016 10.997 11.104 +HETATM 2811 O HOH A 937 30.775 10.579 10.229 +HETATM 2812 H HOH A 938 39.706 15.737 10.456 +HETATM 2813 H HOH A 938 38.379 15.431 11.358 +HETATM 2814 O HOH A 938 39.214 15.976 11.294 +HETATM 2815 H HOH A 939 33.419 26.587 18.045 +HETATM 2816 H HOH A 939 33.132 24.997 17.805 +HETATM 2817 O HOH A 939 32.722 25.870 18.068 +HETATM 2818 H HOH A 940 33.057 0.834 33.568 +HETATM 2819 H HOH A 940 31.711 0.000 33.170 +HETATM 2820 O HOH A 940 32.094 0.912 33.309 +HETATM 2821 H HOH A 941 23.717 35.180 14.041 +HETATM 2822 H HOH A 941 23.003 36.458 13.319 +HETATM 2823 O HOH A 941 23.878 36.047 13.568 +HETATM 2824 H HOH A 942 18.850 10.288 25.982 +HETATM 2825 H HOH A 942 17.291 10.223 26.462 +HETATM 2826 O HOH A 942 18.233 10.357 26.766 +HETATM 2827 H HOH A 943 15.985 20.978 25.328 +HETATM 2828 H HOH A 943 14.400 21.321 25.137 +HETATM 2829 O HOH A 943 15.307 21.712 25.288 +HETATM 2830 H HOH A 944 9.474 4.269 14.086 +HETATM 2831 H HOH A 944 9.801 3.903 12.528 +HETATM 2832 O HOH A 944 9.245 3.663 13.323 +HETATM 2833 H HOH A 945 25.223 0.002 18.300 +HETATM 2834 H HOH A 945 25.770 0.001 19.839 +HETATM 2835 O HOH A 945 25.628 0.561 19.024 +HETATM 2836 H HOH A 946 32.158 18.509 6.786 +HETATM 2837 H HOH A 946 33.754 18.852 6.821 +HETATM 2838 O HOH A 946 33.077 18.116 6.805 +HETATM 2839 H HOH A 947 5.225 32.590 16.665 +HETATM 2840 H HOH A 947 6.756 32.219 17.096 +HETATM 2841 O HOH A 947 6.070 32.946 17.063 +HETATM 2842 H HOH A 948 16.620 31.082 9.896 +HETATM 2843 H HOH A 948 16.390 29.541 10.386 +HETATM 2844 O HOH A 948 15.976 30.448 10.325 +HETATM 2845 H HOH A 949 1.446 31.234 26.868 +HETATM 2846 H HOH A 949 1.985 30.131 25.792 +HETATM 2847 O HOH A 949 1.179 30.614 26.129 +HETATM 2848 H HOH A 950 11.454 26.986 17.860 +HETATM 2849 H HOH A 950 10.299 27.974 17.263 +HETATM 2850 O HOH A 950 10.471 27.167 17.827 +HETATM 2851 H HOH A 951 38.667 21.340 20.454 +HETATM 2852 H HOH A 951 38.622 19.711 20.564 +HETATM 2853 O HOH A 951 38.930 20.483 20.009 +HETATM 2854 H HOH A 952 36.265 13.877 19.739 +HETATM 2855 H HOH A 952 35.615 12.717 18.791 +HETATM 2856 O HOH A 952 36.393 13.333 18.909 +HETATM 2857 H HOH A 953 18.837 30.087 16.926 +HETATM 2858 H HOH A 953 18.110 28.650 16.654 +HETATM 2859 O HOH A 953 17.965 29.635 16.736 +HETATM 2860 H HOH A 954 19.517 8.265 24.028 +HETATM 2861 H HOH A 954 20.391 8.894 25.257 +HETATM 2862 O HOH A 954 19.553 8.403 25.018 +HETATM 2863 H HOH A 955 17.982 10.717 35.718 +HETATM 2864 H HOH A 955 18.316 11.257 34.214 +HETATM 2865 O HOH A 955 18.646 10.695 34.972 +HETATM 2866 H HOH A 956 17.700 36.056 19.341 +HETATM 2867 H HOH A 956 17.172 34.514 19.427 +HETATM 2868 O HOH A 956 16.966 35.429 19.082 +HETATM 2869 H HOH A 957 8.791 3.257 30.656 +HETATM 2870 H HOH A 957 7.612 4.273 30.161 +HETATM 2871 O HOH A 957 8.593 4.087 30.134 +HETATM 2872 H HOH A 958 6.845 4.942 18.757 +HETATM 2873 H HOH A 958 6.627 5.364 20.320 +HETATM 2874 O HOH A 958 7.170 5.531 19.497 +HETATM 2875 H HOH A 959 32.041 27.455 36.419 +HETATM 2876 H HOH A 959 33.443 27.798 35.655 +HETATM 2877 O HOH A 959 33.038 27.400 36.478 +HETATM 2878 H HOH A 960 18.452 29.675 36.698 +HETATM 2879 H HOH A 960 18.280 30.547 38.068 +HETATM 2880 O HOH A 960 18.212 29.633 37.668 +HETATM 2881 H HOH A 961 34.067 33.711 23.680 +HETATM 2882 H HOH A 961 35.479 32.975 24.041 +HETATM 2883 O HOH A 961 35.009 33.855 23.982 +HETATM 2884 H HOH A 962 26.909 12.282 31.196 +HETATM 2885 H HOH A 962 26.525 13.868 31.134 +HETATM 2886 O HOH A 962 26.159 12.942 31.221 +HETATM 2887 H HOH A 963 28.165 5.501 25.281 +HETATM 2888 H HOH A 963 29.575 4.856 24.768 +HETATM 2889 O HOH A 963 28.622 4.658 24.996 +HETATM 2890 H HOH A 964 9.388 33.001 25.749 +HETATM 2891 H HOH A 964 8.586 33.855 24.611 +HETATM 2892 O HOH A 964 9.167 33.058 24.775 +HETATM 2893 H HOH A 965 2.725 3.191 13.588 +HETATM 2894 H HOH A 965 2.990 3.349 15.192 +HETATM 2895 O HOH A 965 2.813 2.698 14.454 +HETATM 2896 H HOH A 966 23.054 15.775 15.048 +HETATM 2897 H HOH A 966 21.427 15.898 15.091 +HETATM 2898 O HOH A 966 22.197 15.261 15.067 +HETATM 2899 H HOH A 967 39.281 23.764 26.673 +HETATM 2900 H HOH A 967 39.793 24.887 27.742 +HETATM 2901 O HOH A 967 39.668 24.680 26.772 +HETATM 2902 H HOH A 968 39.983 16.374 13.352 +HETATM 2903 H HOH A 968 39.523 17.929 13.547 +HETATM 2904 O HOH A 968 39.203 17.000 13.364 +HETATM 2905 H HOH A 969 27.328 4.206 30.157 +HETATM 2906 H HOH A 969 26.531 5.059 31.298 +HETATM 2907 O HOH A 969 27.088 5.124 30.471 +HETATM 2908 H HOH A 970 3.052 37.564 4.918 +HETATM 2909 H HOH A 970 1.698 37.161 4.098 +HETATM 2910 O HOH A 970 2.061 37.687 4.867 +HETATM 2911 H HOH A 971 36.684 25.246 37.754 +HETATM 2912 H HOH A 971 37.154 23.697 37.537 +HETATM 2913 O HOH A 971 36.453 24.375 37.319 +HETATM 2914 H HOH A 972 11.045 13.452 26.033 +HETATM 2915 H HOH A 972 11.858 12.040 26.143 +HETATM 2916 O HOH A 972 11.925 13.031 26.253 +HETATM 2917 H HOH A 973 17.817 33.800 37.863 +HETATM 2918 H HOH A 973 18.975 33.775 36.712 +HETATM 2919 O HOH A 973 18.712 33.430 37.612 +HETATM 2920 H HOH A 974 22.048 32.547 21.435 +HETATM 2921 H HOH A 974 23.612 32.382 21.875 +HETATM 2922 O HOH A 974 22.755 31.895 21.713 +HETATM 2923 H HOH A 975 4.090 39.995 34.799 +HETATM 2924 H HOH A 975 2.908 39.082 35.460 +HETATM 2925 O HOH A 975 3.365 39.970 35.488 +HETATM 2926 H HOH A 976 27.032 16.629 12.963 +HETATM 2927 H HOH A 976 27.176 17.058 14.532 +HETATM 2928 O HOH A 976 27.678 16.809 13.705 +HETATM 2929 H HOH A 977 4.072 13.172 15.196 +HETATM 2930 H HOH A 977 3.483 11.930 14.315 +HETATM 2931 O HOH A 977 3.302 12.857 14.641 +HETATM 2932 H HOH A 978 2.726 37.013 26.709 +HETATM 2933 H HOH A 978 1.166 36.529 26.728 +HETATM 2934 O HOH A 978 1.775 37.322 26.716 +HETATM 2935 H HOH A 979 14.210 31.359 39.860 +HETATM 2936 H HOH A 979 15.810 31.653 40.000 +HETATM 2937 O HOH A 979 15.027 31.676 39.379 +HETATM 2938 H HOH A 980 38.733 29.077 14.689 +HETATM 2939 H HOH A 980 37.386 29.763 14.072 +HETATM 2940 O HOH A 980 38.292 29.944 14.454 +HETATM 2941 H HOH A 981 13.058 20.746 19.847 +HETATM 2942 H HOH A 981 13.737 19.314 20.239 +HETATM 2943 O HOH A 981 13.919 20.242 19.917 +HETATM 2944 H HOH A 982 13.292 15.023 36.046 +HETATM 2945 H HOH A 982 12.191 16.064 35.437 +HETATM 2946 O HOH A 982 13.161 15.925 35.635 +HETATM 2947 H HOH A 983 34.964 29.479 26.037 +HETATM 2948 H HOH A 983 36.388 29.757 25.289 +HETATM 2949 O HOH A 983 35.790 29.053 25.670 +HETATM 2950 H HOH A 984 32.135 35.394 8.519 +HETATM 2951 H HOH A 984 30.667 36.108 8.589 +HETATM 2952 O HOH A 984 31.650 36.269 8.507 +HETATM 2953 H HOH A 985 25.395 11.808 11.091 +HETATM 2954 H HOH A 985 26.944 11.921 10.588 +HETATM 2955 O HOH A 985 26.122 12.439 10.822 +HETATM 2956 H HOH A 986 15.631 31.234 26.320 +HETATM 2957 H HOH A 986 15.195 32.347 27.432 +HETATM 2958 O HOH A 986 15.966 31.944 26.940 +HETATM 2959 H HOH A 987 40.037 35.782 34.647 +HETATM 2960 H HOH A 987 38.698 35.716 33.715 +HETATM 2961 O HOH A 987 39.225 35.243 34.420 +HETATM 2962 H HOH A 988 11.520 13.379 19.862 +HETATM 2963 H HOH A 988 11.785 11.773 19.990 +HETATM 2964 O HOH A 988 12.213 12.659 19.815 +HETATM 2965 H HOH A 989 16.307 17.810 17.730 +HETATM 2966 H HOH A 989 17.590 17.773 18.739 +HETATM 2967 O HOH A 989 16.592 17.769 18.687 +HETATM 2968 H HOH A 990 16.570 24.438 30.361 +HETATM 2969 H HOH A 990 16.193 25.633 31.407 +HETATM 2970 O HOH A 990 15.835 25.025 30.700 +HETATM 2971 H HOH A 991 2.743 19.306 7.933 +HETATM 2972 H HOH A 991 2.708 19.904 6.414 +HETATM 2973 O HOH A 991 2.258 19.916 7.306 +HETATM 2974 H HOH A 992 8.049 33.069 20.957 +HETATM 2975 H HOH A 992 7.032 34.130 20.244 +HETATM 2976 O HOH A 992 7.985 33.837 20.320 +HETATM 2977 H HOH A 993 31.840 38.530 0.230 +HETATM 2978 H HOH A 993 33.362 37.986 0.001 +HETATM 2979 O HOH A 993 32.788 38.801 0.067 +HETATM 2980 H HOH A 994 2.259 6.927 39.833 +HETATM 2981 H HOH A 994 1.518 5.534 39.412 +HETATM 2982 O HOH A 994 2.216 5.941 40.000 +HETATM 2983 H HOH A 995 12.635 29.711 22.111 +HETATM 2984 H HOH A 995 11.587 28.460 22.178 +HETATM 2985 O HOH A 995 12.512 28.764 22.407 +HETATM 2986 H HOH A 996 -0.007 17.794 30.426 +HETATM 2987 H HOH A 996 0.962 19.108 30.384 +HETATM 2988 O HOH A 996 0.144 18.684 29.996 +HETATM 2989 H HOH A 997 11.019 37.423 1.181 +HETATM 2990 H HOH A 997 11.021 39.051 1.310 +HETATM 2991 O HOH A 997 11.130 38.193 1.810 +HETATM 2992 H HOH A 998 27.262 38.965 26.183 +HETATM 2993 H HOH A 998 27.446 37.467 25.559 +HETATM 2994 O HOH A 998 27.924 38.253 25.949 +HETATM 2995 H HOH A 999 6.042 25.456 39.348 +HETATM 2996 H HOH A 999 4.418 25.442 39.519 +HETATM 2997 O HOH A 999 5.290 25.350 39.999 +HETATM 2998 H HOH A1000 13.039 15.351 16.151 +HETATM 2999 H HOH A1000 11.919 14.435 16.910 +HETATM 3000 O HOH A1000 12.783 14.418 16.408 +HETATM 3001 C 2 B 1 25.339 25.837 1.596 +HETATM 3002 N 2 B 1 25.656 27.156 2.109 +HETATM 3003 O 2 B 1 25.064 25.663 0.234 +HETATM 3004 N 2 B 1 25.306 24.698 2.493 +HETATM 3005 H 2 B 1 25.526 25.001 3.429 +HETATM 3006 H 2 B 1 25.137 23.704 2.493 +HETATM 3007 H 2 B 1 25.825 27.099 3.101 +HETATM 3008 H 2 B 1 25.764 28.111 1.804 +HETATM 3009 C 2 B 2 2.208 10.882 23.032 +HETATM 3010 N 2 B 2 2.194 9.498 22.597 +HETATM 3011 O 2 B 2 3.226 11.340 23.877 +HETATM 3012 N 2 B 2 1.168 11.791 22.590 +HETATM 3013 H 2 B 2 0.523 11.299 21.992 +HETATM 3014 H 2 B 2 0.876 12.751 22.682 +HETATM 3015 H 2 B 2 1.399 9.342 21.998 +HETATM 3016 H 2 B 2 2.715 8.640 22.695 +HETATM 3017 C 2 B 3 27.713 12.619 25.029 +HETATM 3018 N 2 B 3 29.010 13.234 25.238 +HETATM 3019 O 2 B 3 26.934 12.239 26.128 +HETATM 3020 N 2 B 3 27.224 12.399 23.682 +HETATM 3021 H 2 B 3 27.906 12.729 23.018 +HETATM 3022 H 2 B 3 26.428 12.025 23.188 +HETATM 3023 H 2 B 3 29.431 13.442 24.346 +HETATM 3024 H 2 B 3 29.631 13.522 25.978 +HETATM 3025 C 2 B 4 10.078 27.025 4.610 +HETATM 3026 N 2 B 4 9.454 25.998 3.798 +HETATM 3027 O 2 B 4 9.904 28.376 4.284 +HETATM 3028 N 2 B 4 10.881 26.654 5.759 +HETATM 3029 H 2 B 4 10.899 25.650 5.845 +HETATM 3030 H 2 B 4 11.427 27.065 6.500 +HETATM 3031 H 2 B 4 9.681 25.090 4.172 +HETATM 3032 H 2 B 4 8.869 25.889 2.984 +HETATM 3033 C 2 B 5 34.989 24.442 28.661 +HETATM 3034 N 2 B 5 33.820 23.995 29.393 +HETATM 3035 O 2 B 5 36.247 24.430 29.275 +HETATM 3036 N 2 B 5 34.856 24.903 27.292 +HETATM 3037 H 2 B 5 33.889 24.845 27.011 +HETATM 3038 H 2 B 5 35.407 25.262 26.528 +HETATM 3039 H 2 B 5 33.006 24.070 28.804 +HETATM 3040 H 2 B 5 33.551 23.633 30.295 +HETATM 3041 C 2 B 6 7.882 27.141 17.261 +HETATM 3042 N 2 B 6 8.448 25.989 16.586 +HETATM 3043 O 2 B 6 8.135 27.349 18.622 +HETATM 3044 N 2 B 6 7.052 28.076 16.526 +HETATM 3045 H 2 B 6 6.974 27.776 15.567 +HETATM 3046 H 2 B 6 6.526 28.927 16.656 +HETATM 3047 H 2 B 6 8.166 25.995 15.618 +HETATM 3048 H 2 B 6 9.031 25.185 16.762 +HETATM 3049 C 2 B 7 31.966 29.999 32.279 +HETATM 3050 N 2 B 7 32.487 30.274 30.954 +HETATM 3051 O 2 B 7 32.707 30.360 33.411 +HETATM 3052 N 2 B 7 30.678 29.351 32.432 +HETATM 3053 H 2 B 7 30.286 29.163 31.523 +HETATM 3054 H 2 B 7 30.043 29.026 33.145 +HETATM 3055 H 2 B 7 31.830 29.951 30.261 +HETATM 3056 H 2 B 7 33.287 30.680 30.495 +HETATM 3057 C 2 B 8 9.816 3.647 6.125 +HETATM 3058 N 2 B 8 9.300 2.502 6.850 +HETATM 3059 O 2 B 8 11.128 4.082 6.348 +HETATM 3060 N 2 B 8 8.974 4.341 5.170 +HETATM 3061 H 2 B 8 8.070 3.898 5.136 +HETATM 3062 H 2 B 8 8.992 5.119 4.529 +HETATM 3063 H 2 B 8 8.347 2.329 6.569 +HETATM 3064 H 2 B 8 9.576 1.821 7.541 +HETATM 3065 C 2 B 9 31.108 34.850 37.968 +HETATM 3066 N 2 B 9 32.525 34.556 37.869 +HETATM 3067 O 2 B 9 30.185 34.099 37.231 +HETATM 3068 N 2 B 9 30.648 35.921 38.830 +HETATM 3069 H 2 B 9 31.440 36.353 39.281 +HETATM 3070 H 2 B 9 29.801 36.378 39.129 +HETATM 3071 H 2 B 9 33.041 35.188 38.460 +HETATM 3072 H 2 B 9 33.166 33.931 37.405 +HETATM 3073 C 2 B 10 9.778 17.913 30.792 +HETATM 3074 N 2 B 10 10.914 18.739 31.152 +HETATM 3075 O 2 B 10 8.887 17.480 31.780 +HETATM 3076 N 2 B 10 9.565 17.536 29.408 +HETATM 3077 H 2 B 10 10.295 17.931 28.835 +HETATM 3078 H 2 B 10 8.930 17.010 28.827 +HETATM 3079 H 2 B 10 11.447 18.958 30.324 +HETATM 3080 H 2 B 10 11.349 19.168 31.954 +HETATM 3081 C 2 B 11 7.784 11.965 18.911 +HETATM 3082 N 2 B 11 9.222 11.778 18.870 +HETATM 3083 O 2 B 11 6.999 11.601 17.811 +HETATM 3084 N 2 B 11 7.160 12.529 20.093 +HETATM 3085 H 2 B 11 7.867 12.731 20.782 +HETATM 3086 H 2 B 11 6.254 12.785 20.454 +HETATM 3087 H 2 B 11 9.626 12.090 19.739 +HETATM 3088 H 2 B 11 9.951 11.440 18.262 +HETATM 3089 C 2 B 12 14.459 17.726 38.970 +HETATM 3090 N 2 B 12 13.047 17.535 39.243 +HETATM 3091 O 2 B 12 15.329 18.090 40.004 +HETATM 3092 N 2 B 12 14.969 17.539 37.625 +HETATM 3093 H 2 B 12 14.212 17.281 37.012 +HETATM 3094 H 2 B 12 15.828 17.581 37.100 +HETATM 3095 H 2 B 12 12.572 17.278 38.393 +HETATM 3096 H 2 B 12 12.383 17.575 40.001 +HETATM 3097 C 2 B 13 17.203 21.145 8.603 +HETATM 3098 N 2 B 13 16.583 21.891 9.680 +HETATM 3099 O 2 B 13 17.991 21.809 7.655 +HETATM 3100 N 2 B 13 17.007 19.711 8.507 +HETATM 3101 H 2 B 13 16.418 19.401 9.264 +HETATM 3102 H 2 B 13 17.264 18.921 7.935 +HETATM 3103 H 2 B 13 16.056 21.262 10.265 +HETATM 3104 H 2 B 13 16.503 22.830 10.039 +HETATM 3105 C 2 B 14 20.487 12.071 37.862 +HETATM 3106 N 2 B 14 19.816 12.657 39.006 +HETATM 3107 O 2 B 14 21.598 11.240 38.052 +HETATM 3108 N 2 B 14 20.008 12.346 36.521 +HETATM 3109 H 2 B 14 19.208 12.957 36.568 +HETATM 3110 H 2 B 14 20.209 12.129 35.557 +HETATM 3111 H 2 B 14 19.044 13.223 38.689 +HETATM 3112 H 2 B 14 19.865 12.688 40.013 +HETATM 3113 C 2 B 15 14.697 21.906 31.852 +HETATM 3114 N 2 B 15 13.941 22.927 31.154 +HETATM 3115 O 2 B 15 14.563 20.561 31.485 +HETATM 3116 N 2 B 15 15.593 22.276 32.931 +HETATM 3117 H 2 B 15 15.567 23.276 33.060 +HETATM 3118 H 2 B 15 16.233 21.868 33.594 +HETATM 3119 H 2 B 15 14.158 23.831 31.544 +HETATM 3120 H 2 B 15 13.271 23.034 30.408 +HETATM 3121 C 2 B 16 15.522 2.431 13.845 +HETATM 3122 N 2 B 16 14.078 2.461 13.966 +HETATM 3123 O 2 B 16 16.193 3.480 13.204 +HETATM 3124 N 2 B 16 16.273 1.314 14.386 +HETATM 3125 H 2 B 16 15.637 0.655 14.809 +HETATM 3126 H 2 B 16 17.218 0.977 14.481 +HETATM 3127 H 2 B 16 13.764 1.634 14.450 +HETATM 3128 H 2 B 16 13.282 3.033 13.728 +HETATM 3129 C 2 B 17 31.349 38.105 29.454 +HETATM 3130 N 2 B 17 32.049 39.327 29.106 +HETATM 3131 O 2 B 17 31.674 36.905 28.809 +HETATM 3132 N 2 B 17 30.313 38.125 30.468 +HETATM 3133 H 2 B 17 30.210 39.062 30.825 +HETATM 3134 H 2 B 17 29.662 37.514 30.936 +HETATM 3135 H 2 B 17 31.691 40.088 29.662 +HETATM 3136 H 2 B 17 32.773 39.669 28.494 +HETATM 3137 C 2 B 18 4.295 12.237 28.955 +HETATM 3138 N 2 B 18 5.726 12.420 28.804 +HETATM 3139 O 2 B 18 3.706 12.349 30.220 +HETATM 3140 N 2 B 18 3.475 11.939 27.797 +HETATM 3141 H 2 B 18 4.058 11.895 26.976 +HETATM 3142 H 2 B 18 2.517 11.760 27.540 +HETATM 3143 H 2 B 18 5.978 12.306 27.835 +HETATM 3144 H 2 B 18 6.552 12.624 29.345 +HETATM 3145 C 2 B 19 37.917 34.614 14.046 +HETATM 3146 N 2 B 19 39.088 34.126 13.342 +HETATM 3147 O 2 B 19 37.888 34.605 15.446 +HETATM 3148 N 2 B 19 36.777 35.110 13.300 +HETATM 3149 H 2 B 19 36.967 35.044 12.312 +HETATM 3150 H 2 B 19 35.857 35.499 13.440 +HETATM 3151 H 2 B 19 38.939 34.204 12.348 +HETATM 3152 H 2 B 19 40.001 33.735 13.516 +HETATM 3153 C 2 B 20 27.032 16.530 9.238 +HETATM 3154 N 2 B 20 26.122 16.472 8.110 +HETATM 3155 O 2 B 20 26.528 16.644 10.539 +HETATM 3156 N 2 B 20 28.464 16.469 9.018 +HETATM 3157 H 2 B 20 28.649 16.388 8.030 +HETATM 3158 H 2 B 20 29.336 16.480 9.524 +HETATM 3159 H 2 B 20 26.650 16.391 7.256 +HETATM 3160 H 2 B 20 25.136 16.487 7.896 +HETATM 3161 C 2 B 21 29.198 5.948 2.760 +HETATM 3162 N 2 B 21 28.051 6.405 2.000 +HETATM 3163 O 2 B 21 29.886 6.840 3.592 +HETATM 3164 N 2 B 21 29.632 4.568 2.660 +HETATM 3165 H 2 B 21 29.029 4.071 2.023 +HETATM 3166 H 2 B 21 30.336 3.940 3.015 +HETATM 3167 H 2 B 21 27.680 5.639 1.459 +HETATM 3168 H 2 B 21 27.501 7.233 1.831 +HETATM 3169 C 2 B 22 6.001 9.707 37.951 +HETATM 3170 N 2 B 22 5.741 8.435 38.597 +HETATM 3171 O 2 B 22 6.105 9.776 36.556 +HETATM 3172 N 2 B 22 6.154 10.908 38.749 +HETATM 3173 H 2 B 22 6.051 10.679 39.725 +HETATM 3174 H 2 B 22 6.330 11.897 38.653 +HETATM 3175 H 2 B 22 5.698 8.568 39.595 +HETATM 3176 H 2 B 22 5.589 7.462 38.380 +HETATM 3177 C 2 B 23 35.274 35.938 6.861 +HETATM 3178 N 2 B 23 34.307 34.868 7.012 +HETATM 3179 O 2 B 23 35.643 36.372 5.582 +HETATM 3180 N 2 B 23 35.859 36.558 8.034 +HETATM 3181 H 2 B 23 35.484 36.127 8.864 +HETATM 3182 H 2 B 23 36.516 37.277 8.296 +HETATM 3183 H 2 B 23 34.159 34.684 7.992 +HETATM 3184 H 2 B 23 33.733 34.246 6.463 +HETATM 3185 C 2 B 24 4.810 12.879 3.459 +HETATM 3186 N 2 B 24 4.255 13.386 2.219 +HETATM 3187 O 2 B 24 4.974 13.736 4.555 +HETATM 3188 N 2 B 24 5.195 11.485 3.565 +HETATM 3189 H 2 B 24 5.010 11.018 2.691 +HETATM 3190 H 2 B 24 5.586 10.827 4.222 +HETATM 3191 H 2 B 24 4.208 12.641 1.542 +HETATM 3192 H 2 B 24 3.901 14.236 1.808 +HETATM 3193 C 2 B 25 13.836 20.976 13.729 +HETATM 3194 N 2 B 25 12.489 20.790 14.232 +HETATM 3195 O 2 B 25 14.039 21.408 12.413 +HETATM 3196 N 2 B 25 14.974 20.715 14.590 +HETATM 3197 H 2 B 25 14.649 20.415 15.495 +HETATM 3198 H 2 B 25 15.982 20.734 14.584 +HETATM 3199 H 2 B 25 12.527 20.479 15.190 +HETATM 3200 H 2 B 25 11.526 20.868 13.942 +HETATM 3201 C 2 B 26 22.235 27.266 20.324 +HETATM 3202 N 2 B 26 21.235 28.076 20.993 +HETATM 3203 O 2 B 26 22.791 27.699 19.114 +HETATM 3204 N 2 B 26 22.660 26.009 20.908 +HETATM 3205 H 2 B 26 22.162 25.854 21.771 +HETATM 3206 H 2 B 26 23.287 25.238 20.739 +HETATM 3207 H 2 B 26 20.946 27.619 21.843 +HETATM 3208 H 2 B 26 20.733 28.944 20.890 +HETATM 3209 C 2 B 27 29.822 25.548 12.997 +HETATM 3210 N 2 B 27 30.125 26.797 13.669 +HETATM 3211 O 2 B 27 28.490 25.146 12.836 +HETATM 3212 N 2 B 27 30.897 24.716 12.493 +HETATM 3213 H 2 B 27 31.782 25.153 12.693 +HETATM 3214 H 2 B 27 31.053 23.846 12.009 +HETATM 3215 H 2 B 27 31.124 26.930 13.697 +HETATM 3216 H 2 B 27 29.670 27.578 14.117 +HETATM 3217 C 2 B 28 37.079 24.465 11.991 +HETATM 3218 N 2 B 28 37.666 25.576 12.715 +HETATM 3219 O 2 B 28 37.080 24.463 10.591 +HETATM 3220 N 2 B 28 36.489 23.357 12.716 +HETATM 3221 H 2 B 28 36.574 23.521 13.707 +HETATM 3222 H 2 B 28 36.022 22.477 12.560 +HETATM 3223 H 2 B 28 37.579 25.415 13.706 +HETATM 3224 H 2 B 28 38.133 26.456 12.557 +HETATM 3225 C 2 B 29 31.741 19.895 15.272 +HETATM 3226 N 2 B 29 32.730 19.183 14.486 +HETATM 3227 O 2 B 29 30.673 19.199 15.850 +HETATM 3228 N 2 B 29 31.859 21.328 15.460 +HETATM 3229 H 2 B 29 32.679 21.664 14.979 +HETATM 3230 H 2 B 29 31.394 22.101 15.911 +HETATM 3231 H 2 B 29 33.423 19.832 14.149 +HETATM 3232 H 2 B 29 32.956 18.254 14.165 +HETATM 3233 C 2 B 30 30.306 5.830 6.675 +HETATM 3234 N 2 B 30 29.746 4.825 7.558 +HETATM 3235 O 2 B 30 30.461 5.556 5.311 +HETATM 3236 N 2 B 30 30.704 7.120 7.204 +HETATM 3237 H 2 B 30 30.524 7.146 8.196 +HETATM 3238 H 2 B 30 31.102 7.999 6.911 +HETATM 3239 H 2 B 30 29.707 5.187 8.497 +HETATM 3240 H 2 B 30 29.383 3.884 7.545 +HETATM 3241 C 2 B 31 32.350 13.651 7.399 +HETATM 3242 N 2 B 31 31.606 12.407 7.334 +HETATM 3243 O 2 B 31 33.521 13.727 8.162 +HETATM 3244 N 2 B 31 31.880 14.815 6.673 +HETATM 3245 H 2 B 31 31.031 14.585 6.181 +HETATM 3246 H 2 B 31 32.120 15.779 6.497 +HETATM 3247 H 2 B 31 30.797 12.530 6.745 +HETATM 3248 H 2 B 31 31.629 11.461 7.681 +HETATM 3249 C 2 B 32 30.381 24.828 37.018 +HETATM 3250 N 2 B 32 31.624 24.570 36.317 +HETATM 3251 O 2 B 32 29.240 24.073 36.722 +HETATM 3252 N 2 B 32 30.320 25.869 38.026 +HETATM 3253 H 2 B 32 31.223 26.309 38.110 +HETATM 3254 H 2 B 32 29.675 26.300 38.670 +HETATM 3255 H 2 B 32 32.336 25.199 36.651 +HETATM 3256 H 2 B 32 32.013 23.970 35.606 +HETATM 3257 C 2 B 33 5.497 36.757 7.937 +HETATM 3258 N 2 B 33 5.826 35.618 7.103 +HETATM 3259 O 2 B 33 5.733 36.706 9.317 +HETATM 3260 N 2 B 33 4.925 37.950 7.344 +HETATM 3261 H 2 B 33 4.824 37.816 6.350 +HETATM 3262 H 2 B 33 4.593 38.869 7.594 +HETATM 3263 H 2 B 33 5.594 35.825 6.144 +HETATM 3264 H 2 B 33 6.210 34.687 7.162 +HETATM 3265 C 2 B 34 26.920 11.483 17.323 +HETATM 3266 N 2 B 34 27.187 10.144 16.836 +HETATM 3267 O 2 B 34 27.072 11.777 18.684 +HETATM 3268 N 2 B 34 26.496 12.519 16.401 +HETATM 3269 H 2 B 34 26.439 12.137 15.470 +HETATM 3270 H 2 B 34 26.239 13.494 16.381 +HETATM 3271 H 2 B 34 27.029 10.110 15.842 +HETATM 3272 H 2 B 34 27.478 9.235 17.162 +HETATM 3273 C 2 B 35 19.357 26.043 16.475 +HETATM 3274 N 2 B 35 18.607 26.336 17.681 +HETATM 3275 O 2 B 35 19.101 26.760 15.300 +HETATM 3276 N 2 B 35 20.373 25.008 16.486 +HETATM 3277 H 2 B 35 20.425 24.598 17.405 +HETATM 3278 H 2 B 35 21.045 24.562 15.880 +HETATM 3279 H 2 B 35 18.918 25.731 18.425 +HETATM 3280 H 2 B 35 17.878 26.943 18.023 +HETATM 3281 C 2 B 36 15.360 10.461 24.260 +HETATM 3282 N 2 B 36 15.149 11.725 24.938 +HETATM 3283 O 2 B 36 15.511 10.429 22.869 +HETATM 3284 N 2 B 36 15.415 9.229 25.024 +HETATM 3285 H 2 B 36 15.288 9.435 26.003 +HETATM 3286 H 2 B 36 15.537 8.236 24.902 +HETATM 3287 H 2 B 36 15.062 11.565 25.929 +HETATM 3288 H 2 B 36 15.061 12.712 24.747 +HETATM 3289 C 2 B 37 38.451 28.892 27.302 +HETATM 3290 N 2 B 37 38.080 27.642 26.667 +HETATM 3291 O 2 B 37 37.786 30.075 26.959 +HETATM 3292 N 2 B 37 39.509 28.916 28.293 +HETATM 3293 H 2 B 37 39.875 27.984 28.417 +HETATM 3294 H 2 B 37 40.001 29.553 28.900 +HETATM 3295 H 2 B 37 38.655 26.897 27.029 +HETATM 3296 H 2 B 37 37.439 27.270 25.984 +HETATM 3297 C 2 B 38 30.871 14.907 9.536 +HETATM 3298 N 2 B 38 30.034 14.764 10.711 +HETATM 3299 O 2 B 38 30.377 14.548 8.276 +HETATM 3300 N 2 B 38 32.221 15.422 9.665 +HETATM 3301 H 2 B 38 32.411 15.628 10.634 +HETATM 3302 H 2 B 38 33.032 15.643 9.109 +HETATM 3303 H 2 B 38 30.544 15.066 11.526 +HETATM 3304 H 2 B 38 29.111 14.462 10.985 +HETATM 3305 C 2 B 39 12.848 7.103 27.629 +HETATM 3306 N 2 B 39 12.592 5.720 27.983 +HETATM 3307 O 2 B 39 14.099 7.476 27.123 +HETATM 3308 N 2 B 39 11.808 8.100 27.800 +HETATM 3309 H 2 B 39 10.980 7.662 28.172 +HETATM 3310 H 2 B 39 11.638 9.085 27.671 +HETATM 3311 H 2 B 39 11.649 5.631 28.328 +HETATM 3312 H 2 B 39 13.043 4.819 27.998 +HETATM 3313 C 2 B 40 15.247 38.178 23.344 +HETATM 3314 N 2 B 40 15.018 38.509 21.951 +HETATM 3315 O 2 B 40 16.524 37.795 23.771 +HETATM 3316 N 2 B 40 14.154 38.243 24.294 +HETATM 3317 H 2 B 40 13.313 38.534 23.820 +HETATM 3318 H 2 B 40 13.954 38.095 25.272 +HETATM 3319 H 2 B 40 14.050 38.761 21.820 +HETATM 3320 H 2 B 40 15.503 38.572 21.069 +HETATM 3321 C 2 B 41 27.928 20.215 18.732 +HETATM 3322 N 2 B 41 29.151 20.073 17.966 +HETATM 3323 O 2 B 41 27.358 21.481 18.912 +HETATM 3324 N 2 B 41 27.296 19.046 19.313 +HETATM 3325 H 2 B 41 27.836 18.225 19.087 +HETATM 3326 H 2 B 41 26.497 18.781 19.867 +HETATM 3327 H 2 B 41 29.419 19.101 17.937 +HETATM 3328 H 2 B 41 29.823 20.622 17.452 +HETATM 3329 C 2 B 42 35.913 1.642 36.756 +HETATM 3330 N 2 B 42 34.783 2.403 36.261 +HETATM 3331 O 2 B 42 35.702 0.430 37.426 +HETATM 3332 N 2 B 42 37.263 2.135 36.559 +HETATM 3333 H 2 B 42 37.231 3.012 36.063 +HETATM 3334 H 2 B 42 38.222 1.892 36.752 +HETATM 3335 H 2 B 42 35.114 3.241 35.809 +HETATM 3336 H 2 B 42 33.776 2.374 36.218 +HETATM 3337 C 2 B 43 24.395 2.553 30.310 +HETATM 3338 N 2 B 43 23.207 3.373 30.169 +HETATM 3339 O 2 B 43 25.590 2.940 29.692 +HETATM 3340 N 2 B 43 24.345 1.333 31.092 +HETATM 3341 H 2 B 43 23.416 1.209 31.463 +HETATM 3342 H 2 B 43 24.930 0.568 31.389 +HETATM 3343 H 2 B 43 22.445 2.950 30.675 +HETATM 3344 H 2 B 43 22.890 4.226 29.734 +HETATM 3345 C 2 B 44 13.709 11.729 34.659 +HETATM 3346 N 2 B 44 12.650 12.540 35.228 +HETATM 3347 O 2 B 44 14.824 11.389 35.434 +HETATM 3348 N 2 B 44 13.614 11.271 33.286 +HETATM 3349 H 2 B 44 12.754 11.604 32.879 +HETATM 3350 H 2 B 44 14.121 10.729 32.603 +HETATM 3351 H 2 B 44 11.931 12.688 34.537 +HETATM 3352 H 2 B 44 12.393 13.005 36.085 +HETATM 3353 C 2 B 45 13.897 32.763 11.057 +HETATM 3354 N 2 B 45 14.898 32.988 12.082 +HETATM 3355 O 2 B 45 14.290 32.557 9.729 +HETATM 3356 N 2 B 45 12.490 32.750 11.407 +HETATM 3357 H 2 B 45 12.389 32.913 12.396 +HETATM 3358 H 2 B 45 11.579 32.633 10.990 +HETATM 3359 H 2 B 45 14.444 33.116 12.973 +HETATM 3360 H 2 B 45 15.897 33.059 12.201 +HETATM 3361 C 2 B 46 3.795 28.499 7.915 +HETATM 3362 N 2 B 46 4.870 28.980 7.068 +HETATM 3363 O 2 B 46 3.929 28.544 9.308 +HETATM 3364 N 2 B 46 2.583 27.971 7.320 +HETATM 3365 H 2 B 46 2.656 28.013 6.316 +HETATM 3366 H 2 B 46 1.691 27.576 7.576 +HETATM 3367 H 2 B 46 4.608 28.874 6.101 +HETATM 3368 H 2 B 46 5.791 29.385 7.124 +HETATM 3369 C 2 B 47 6.872 24.090 6.346 +HETATM 3370 N 2 B 47 7.432 23.266 5.292 +HETATM 3371 O 2 B 47 7.625 24.364 7.494 +HETATM 3372 N 2 B 47 5.534 24.631 6.210 +HETATM 3373 H 2 B 47 5.140 24.337 5.330 +HETATM 3374 H 2 B 47 4.865 25.203 6.703 +HETATM 3375 H 2 B 47 6.760 23.172 4.547 +HETATM 3376 H 2 B 47 8.269 22.755 5.057 +HETATM 3377 C 2 B 48 18.804 9.999 1.745 +HETATM 3378 N 2 B 48 18.371 10.070 3.127 +HETATM 3379 O 2 B 48 17.923 9.542 0.758 +HETATM 3380 N 2 B 48 20.150 10.402 1.385 +HETATM 3381 H 2 B 48 20.643 10.702 2.211 +HETATM 3382 H 2 B 48 20.756 10.483 0.583 +HETATM 3383 H 2 B 48 19.125 10.418 3.698 +HETATM 3384 H 2 B 48 17.567 9.887 3.708 +HETATM 3385 C 2 B 49 39.981 13.173 32.149 +HETATM 3386 N 2 B 49 39.956 14.339 31.286 +HETATM 3387 O 2 B 49 40.000 13.331 33.540 +HETATM 3388 N 2 B 49 39.986 11.843 31.570 +HETATM 3389 H 2 B 49 39.970 11.914 30.565 +HETATM 3390 H 2 B 49 40.000 10.871 31.839 +HETATM 3391 H 2 B 49 39.945 14.044 30.323 +HETATM 3392 H 2 B 49 39.947 15.346 31.330 +HETATM 3393 C 2 B 50 33.795 32.774 30.903 +HETATM 3394 N 2 B 50 34.678 32.676 29.757 +HETATM 3395 O 2 B 50 34.326 32.991 32.179 +HETATM 3396 N 2 B 50 32.361 32.646 30.726 +HETATM 3397 H 2 B 50 32.155 32.494 29.751 +HETATM 3398 H 2 B 50 31.502 32.658 31.253 +HETATM 3399 H 2 B 50 34.132 32.520 28.924 +HETATM 3400 H 2 B 50 35.656 32.713 29.516 +HETATM 3401 C 2 B 51 25.175 15.558 2.034 +HETATM 3402 N 2 B 51 26.169 14.503 1.988 +HETATM 3403 O 2 B 51 25.044 16.347 3.183 +HETATM 3404 N 2 B 51 24.317 15.796 0.889 +HETATM 3405 H 2 B 51 24.545 15.143 0.157 +HETATM 3406 H 2 B 51 23.568 16.397 0.583 +HETATM 3407 H 2 B 51 26.126 14.039 1.094 +HETATM 3408 H 2 B 51 26.889 14.079 2.553 +HETATM 3409 C 2 B 52 34.708 17.179 21.637 +HETATM 3410 N 2 B 52 34.681 18.140 20.551 +HETATM 3411 O 2 B 52 34.055 17.466 22.842 +HETATM 3412 N 2 B 52 35.413 15.922 21.476 +HETATM 3413 H 2 B 52 35.822 15.881 20.555 +HETATM 3414 H 2 B 52 35.629 15.074 21.977 +HETATM 3415 H 2 B 52 35.197 17.775 19.766 +HETATM 3416 H 2 B 52 34.318 19.052 20.320 +HETATM 3417 C 2 B 53 23.551 13.705 31.177 +HETATM 3418 N 2 B 53 23.785 15.081 31.570 +HETATM 3419 O 2 B 53 24.086 13.219 29.978 +HETATM 3420 N 2 B 53 22.763 12.833 32.026 +HETATM 3421 H 2 B 53 22.459 13.342 32.841 +HETATM 3422 H 2 B 53 22.417 11.886 32.072 +HETATM 3423 H 2 B 53 23.332 15.261 32.452 +HETATM 3424 H 2 B 53 24.251 15.918 31.255 +HETATM 3425 C 2 B 54 16.322 36.249 14.360 +HETATM 3426 N 2 B 54 15.285 36.318 15.371 +HETATM 3427 O 2 B 54 17.021 37.405 13.993 +HETATM 3428 N 2 B 54 16.635 34.982 13.728 +HETATM 3429 H 2 B 54 16.042 34.261 14.107 +HETATM 3430 H 2 B 54 17.249 34.582 13.035 +HETATM 3431 H 2 B 54 14.890 35.402 15.510 +HETATM 3432 H 2 B 54 14.829 36.978 15.982 +HETATM 3433 C 2 B 55 6.581 22.998 29.101 +HETATM 3434 N 2 B 55 5.168 23.186 29.369 +HETATM 3435 O 2 B 55 7.027 22.826 27.785 +HETATM 3436 N 2 B 55 7.532 22.988 30.196 +HETATM 3437 H 2 B 55 7.043 23.124 31.067 +HETATM 3438 H 2 B 55 8.519 22.890 30.377 +HETATM 3439 H 2 B 55 5.025 23.293 30.361 +HETATM 3440 H 2 B 55 4.281 23.245 28.893 +HETATM 3441 C 2 B 56 36.468 13.544 5.356 +HETATM 3442 N 2 B 56 37.791 13.430 5.940 +HETATM 3443 O 2 B 56 35.778 14.761 5.419 +HETATM 3444 N 2 B 56 35.861 12.399 4.707 +HETATM 3445 H 2 B 56 36.491 11.613 4.753 +HETATM 3446 H 2 B 56 35.018 12.126 4.225 +HETATM 3447 H 2 B 56 38.138 12.494 5.805 +HETATM 3448 H 2 B 56 38.479 13.976 6.436 +HETATM 3449 C 2 B 57 29.944 28.508 27.019 +HETATM 3450 N 2 B 57 29.334 29.797 26.753 +HETATM 3451 O 2 B 57 31.297 28.300 26.728 +HETATM 3452 N 2 B 57 29.151 27.434 27.586 +HETATM 3453 H 2 B 57 28.206 27.754 27.731 +HETATM 3454 H 2 B 57 29.230 26.474 27.884 +HETATM 3455 H 2 B 57 28.363 29.770 27.019 +HETATM 3456 H 2 B 57 29.559 30.710 26.390 +HETATM 3457 C 2 B 58 29.695 12.487 20.853 +HETATM 3458 N 2 B 58 29.575 11.674 22.048 +HETATM 3459 O 2 B 58 28.994 12.135 19.694 +HETATM 3460 N 2 B 58 30.542 13.664 20.859 +HETATM 3461 H 2 B 58 30.967 13.767 21.767 +HETATM 3462 H 2 B 58 30.847 14.414 20.258 +HETATM 3463 H 2 B 58 30.142 12.069 22.782 +HETATM 3464 H 2 B 58 29.113 10.845 22.389 +HETATM 3465 C 2 B 59 5.065 29.140 14.448 +HETATM 3466 N 2 B 59 4.020 28.223 14.859 +HETATM 3467 O 2 B 59 5.729 28.945 13.231 +HETATM 3468 N 2 B 59 5.423 30.260 15.297 +HETATM 3469 H 2 B 59 4.850 30.249 16.127 +HETATM 3470 H 2 B 59 6.053 31.046 15.334 +HETATM 3471 H 2 B 59 3.653 28.510 15.753 +HETATM 3472 H 2 B 59 3.538 27.393 14.549 +HETATM 3473 C 2 B 60 23.068 16.435 37.989 +HETATM 3474 N 2 B 60 22.934 15.589 36.819 +HETATM 3475 O 2 B 60 24.202 17.242 38.142 +HETATM 3476 N 2 B 60 22.028 16.446 39.000 +HETATM 3477 H 2 B 60 21.292 15.812 38.731 +HETATM 3478 H 2 B 60 21.796 16.876 39.882 +HETATM 3479 H 2 B 60 22.065 15.080 36.870 +HETATM 3480 H 2 B 60 23.420 15.339 35.972 +HETATM 3481 C 2 B 61 34.248 38.345 30.966 +HETATM 3482 N 2 B 61 33.282 38.852 31.922 +HETATM 3483 O 2 B 61 34.454 39.019 29.756 +HETATM 3484 N 2 B 61 35.000 37.141 31.263 +HETATM 3485 H 2 B 61 34.728 36.790 32.167 +HETATM 3486 H 2 B 61 35.704 36.539 30.865 +HETATM 3487 H 2 B 61 33.262 38.250 32.730 +HETATM 3488 H 2 B 61 32.625 39.605 32.048 +HETATM 3489 C 2 B 62 14.790 13.464 20.085 +HETATM 3490 N 2 B 62 14.337 12.238 20.714 +HETATM 3491 O 2 B 62 14.618 13.650 18.709 +HETATM 3492 N 2 B 62 15.421 14.497 20.883 +HETATM 3493 H 2 B 62 15.463 14.200 21.846 +HETATM 3494 H 2 B 62 15.832 15.414 20.796 +HETATM 3495 H 2 B 62 14.538 12.272 21.701 +HETATM 3496 H 2 B 62 13.887 11.363 20.492 +HETATM 3497 C 2 B 63 22.535 10.476 16.272 +HETATM 3498 N 2 B 63 21.478 11.336 15.777 +HETATM 3499 O 2 B 63 23.656 11.034 16.898 +HETATM 3500 N 2 B 63 22.432 9.037 16.120 +HETATM 3501 H 2 B 63 21.568 8.810 15.652 +HETATM 3502 H 2 B 63 22.936 8.189 16.326 +HETATM 3503 H 2 B 63 20.754 10.772 15.359 +HETATM 3504 H 2 B 63 21.225 12.310 15.711 +HETATM 3505 C 2 B 64 10.261 24.673 33.682 +HETATM 3506 N 2 B 64 11.190 23.575 33.866 +HETATM 3507 O 2 B 64 8.942 24.416 33.290 +HETATM 3508 N 2 B 64 10.698 26.038 33.904 +HETATM 3509 H 2 B 64 11.668 26.040 34.179 +HETATM 3510 H 2 B 64 10.356 26.986 33.875 +HETATM 3511 H 2 B 64 12.088 23.937 34.146 +HETATM 3512 H 2 B 64 11.237 22.570 33.806 +HETATM 3513 C 2 B 65 18.843 15.766 9.732 +HETATM 3514 N 2 B 65 19.834 16.102 8.728 +HETATM 3515 O 2 B 65 18.884 14.519 10.367 +HETATM 3516 N 2 B 65 17.808 16.722 10.078 +HETATM 3517 H 2 B 65 17.927 17.559 9.530 +HETATM 3518 H 2 B 65 17.010 16.828 10.685 +HETATM 3519 H 2 B 65 19.656 17.030 8.377 +HETATM 3520 H 2 B 65 20.641 15.716 8.263 +HETATM 3521 C 2 B 66 9.520 27.659 24.979 +HETATM 3522 N 2 B 66 8.077 27.662 24.834 +HETATM 3523 O 2 B 66 10.197 28.849 25.268 +HETATM 3524 N 2 B 66 10.261 26.422 24.825 +HETATM 3525 H 2 B 66 9.622 25.670 24.620 +HETATM 3526 H 2 B 66 11.203 26.064 24.853 +HETATM 3527 H 2 B 66 7.757 26.728 24.628 +HETATM 3528 H 2 B 66 7.286 28.287 24.870 +HETATM 3529 C 2 B 67 2.845 7.064 16.814 +HETATM 3530 N 2 B 67 2.906 8.195 17.719 +HETATM 3531 O 2 B 67 3.697 7.009 15.704 +HETATM 3532 N 2 B 67 1.903 5.989 17.059 +HETATM 3533 H 2 B 67 1.374 6.190 17.893 +HETATM 3534 H 2 B 67 1.601 5.108 16.672 +HETATM 3535 H 2 B 67 2.230 8.073 18.456 +HETATM 3536 H 2 B 67 3.399 9.064 17.856 +HETATM 3537 C 2 B 68 15.791 24.193 23.761 +HETATM 3538 N 2 B 68 16.417 25.286 23.043 +HETATM 3539 O 2 B 68 15.926 24.101 25.152 +HETATM 3540 N 2 B 68 15.027 23.194 23.040 +HETATM 3541 H 2 B 68 15.033 23.412 22.056 +HETATM 3542 H 2 B 68 14.491 22.354 23.194 +HETATM 3543 H 2 B 68 16.220 25.198 22.058 +HETATM 3544 H 2 B 68 16.983 26.106 23.200 +HETATM 3545 C 2 B 69 30.587 12.145 14.059 +HETATM 3546 N 2 B 69 29.211 12.223 14.508 +HETATM 3547 O 2 B 69 31.561 11.565 14.881 +HETATM 3548 N 2 B 69 30.956 12.669 12.758 +HETATM 3549 H 2 B 69 30.140 13.047 12.304 +HETATM 3550 H 2 B 69 31.757 12.781 12.156 +HETATM 3551 H 2 B 69 28.650 12.666 13.798 +HETATM 3552 H 2 B 69 28.628 11.980 15.294 +HETATM 3553 C 2 B 70 24.816 7.937 39.066 +HETATM 3554 N 2 B 70 24.202 9.227 39.315 +HETATM 3555 O 2 B 70 24.675 6.904 40.000 +HETATM 3556 N 2 B 70 25.574 7.717 37.850 +HETATM 3557 H 2 B 70 25.573 8.559 37.296 +HETATM 3558 H 2 B 70 26.103 7.002 37.374 +HETATM 3559 H 2 B 70 24.402 9.848 38.546 +HETATM 3560 H 2 B 70 23.643 9.711 40.000 +HETATM 3561 C 2 B 71 29.342 20.829 10.150 +HETATM 3562 N 2 B 71 28.295 21.566 10.832 +HETATM 3563 O 2 B 71 29.008 19.864 9.192 +HETATM 3564 N 2 B 71 30.734 21.092 10.460 +HETATM 3565 H 2 B 71 30.792 21.809 11.165 +HETATM 3566 H 2 B 71 31.663 20.795 10.205 +HETATM 3567 H 2 B 71 28.710 22.214 11.483 +HETATM 3568 H 2 B 71 27.291 21.646 10.873 +HETATM 3569 C 2 B 72 28.273 29.868 30.317 +HETATM 3570 N 2 B 72 28.568 30.554 31.560 +HETATM 3571 O 2 B 72 28.632 30.450 29.095 +HETATM 3572 N 2 B 72 27.608 28.580 30.339 +HETATM 3573 H 2 B 72 27.424 28.313 31.293 +HETATM 3574 H 2 B 72 27.267 27.863 29.717 +HETATM 3575 H 2 B 72 28.243 29.998 32.336 +HETATM 3576 H 2 B 72 28.988 31.402 31.907 +HETATM 3577 C 2 B 73 27.095 23.703 16.690 +HETATM 3578 N 2 B 73 27.278 24.937 15.949 +HETATM 3579 O 2 B 73 26.346 23.701 17.873 +HETATM 3580 N 2 B 73 27.687 22.471 16.205 +HETATM 3581 H 2 B 73 28.187 22.653 15.349 +HETATM 3582 H 2 B 73 27.765 21.494 16.439 +HETATM 3583 H 2 B 73 27.838 24.757 15.131 +HETATM 3584 H 2 B 73 27.032 25.914 15.981 +HETATM 3585 C 2 B 74 33.312 4.680 3.398 +HETATM 3586 N 2 B 74 32.843 3.311 3.493 +HETATM 3587 O 2 B 74 32.487 5.734 3.808 +HETATM 3588 N 2 B 74 34.637 4.958 2.877 +HETATM 3589 H 2 B 74 35.090 4.092 2.632 +HETATM 3590 H 2 B 74 35.256 5.729 2.680 +HETATM 3591 H 2 B 74 33.559 2.686 3.157 +HETATM 3592 H 2 B 74 32.039 2.777 3.783 +HETATM 3593 C 2 B 75 6.879 16.201 5.247 +HETATM 3594 N 2 B 75 7.745 15.040 5.300 +HETATM 3595 O 2 B 75 6.439 16.691 4.011 +HETATM 3596 N 2 B 75 6.467 16.856 6.474 +HETATM 3597 H 2 B 75 6.872 16.377 7.263 +HETATM 3598 H 2 B 75 5.911 17.631 6.801 +HETATM 3599 H 2 B 75 7.963 14.827 6.261 +HETATM 3600 H 2 B 75 8.203 14.375 4.696 +HETATM 3601 C 2 B 76 13.652 10.833 17.019 +HETATM 3602 N 2 B 76 12.551 9.897 16.903 +HETATM 3603 O 2 B 76 13.499 12.004 17.771 +HETATM 3604 N 2 B 76 14.912 10.558 16.355 +HETATM 3605 H 2 B 76 14.847 9.681 15.863 +HETATM 3606 H 2 B 76 15.831 10.951 16.223 +HETATM 3607 H 2 B 76 12.832 9.117 16.330 +HETATM 3608 H 2 B 76 11.598 9.766 17.204 +HETATM 3609 C 2 B 77 14.276 18.175 33.969 +HETATM 3610 N 2 B 77 15.321 17.767 33.051 +HETATM 3611 O 2 B 77 13.059 17.483 33.998 +HETATM 3612 N 2 B 77 14.491 19.301 34.859 +HETATM 3613 H 2 B 77 15.413 19.678 34.706 +HETATM 3614 H 2 B 77 14.025 19.831 35.578 +HETATM 3615 H 2 B 77 16.121 18.369 33.163 +HETATM 3616 H 2 B 77 15.514 17.081 32.337 +HETATM 3617 C 2 B 78 35.000 34.532 36.313 +HETATM 3618 N 2 B 78 35.682 33.345 35.834 +HETATM 3619 O 2 B 78 35.112 34.910 37.656 +HETATM 3620 N 2 B 78 34.202 35.328 35.400 +HETATM 3621 H 2 B 78 34.231 34.915 34.481 +HETATM 3622 H 2 B 78 33.628 36.156 35.379 +HETATM 3623 H 2 B 78 35.495 33.223 34.851 +HETATM 3624 H 2 B 78 36.282 32.602 36.157 +HETATM 3625 C 2 B 79 20.576 4.869 31.752 +HETATM 3626 N 2 B 79 19.545 3.943 32.179 +HETATM 3627 O 2 B 79 20.825 5.059 30.388 +HETATM 3628 N 2 B 79 21.350 5.598 32.739 +HETATM 3629 H 2 B 79 21.042 5.342 33.663 +HETATM 3630 H 2 B 79 22.094 6.275 32.807 +HETATM 3631 H 2 B 79 19.501 3.929 33.186 +HETATM 3632 H 2 B 79 18.857 3.308 31.804 +HETATM 3633 C 2 B 80 10.142 15.405 9.608 +HETATM 3634 N 2 B 80 8.903 15.258 8.868 +HETATM 3635 O 2 B 80 10.458 14.502 10.629 +HETATM 3636 N 2 B 80 11.052 16.488 9.290 +HETATM 3637 H 2 B 80 10.671 17.038 8.536 +HETATM 3638 H 2 B 80 11.940 16.875 9.572 +HETATM 3639 H 2 B 80 8.837 15.988 8.176 +HETATM 3640 H 2 B 80 8.087 14.669 8.815 +HETATM 3641 C 2 B 81 22.486 12.104 27.348 +HETATM 3642 N 2 B 81 23.288 13.137 26.720 +HETATM 3643 O 2 B 81 22.565 11.900 28.730 +HETATM 3644 N 2 B 81 21.603 11.283 26.543 +HETATM 3645 H 2 B 81 21.671 11.563 25.577 +HETATM 3646 H 2 B 81 20.943 10.524 26.627 +HETATM 3647 H 2 B 81 23.109 13.145 25.729 +HETATM 3648 H 2 B 81 23.965 13.849 26.946 +HETATM 3649 C 2 B 82 1.987 26.591 3.256 +HETATM 3650 N 2 B 82 2.587 25.701 2.281 +HETATM 3651 O 2 B 82 2.119 27.978 3.113 +HETATM 3652 N 2 B 82 1.250 26.046 4.380 +HETATM 3653 H 2 B 82 1.255 25.039 4.328 +HETATM 3654 H 2 B 82 0.735 26.338 5.196 +HETATM 3655 H 2 B 82 2.395 24.745 2.537 +HETATM 3656 H 2 B 82 3.131 25.720 1.433 +HETATM 3657 C 2 B 83 9.427 28.933 7.400 +HETATM 3658 N 2 B 83 8.336 29.888 7.406 +HETATM 3659 O 2 B 83 10.434 29.027 6.432 +HETATM 3660 N 2 B 83 9.475 27.880 8.397 +HETATM 3661 H 2 B 83 8.679 27.961 9.009 +HETATM 3662 H 2 B 83 10.039 27.095 8.681 +HETATM 3663 H 2 B 83 7.706 29.675 8.164 +HETATM 3664 H 2 B 83 7.997 30.695 6.905 +HETATM 3665 C 2 B 84 24.568 30.715 25.071 +HETATM 3666 N 2 B 84 25.880 30.819 24.460 +HETATM 3667 O 2 B 84 24.437 30.786 26.463 +HETATM 3668 N 2 B 84 23.393 30.538 24.240 +HETATM 3669 H 2 B 84 23.668 30.508 23.271 +HETATM 3670 H 2 B 84 22.392 30.434 24.309 +HETATM 3671 H 2 B 84 25.790 30.748 23.459 +HETATM 3672 H 2 B 84 26.851 30.938 24.703 +HETATM 3673 C 2 B 85 2.657 10.017 8.345 +HETATM 3674 N 2 B 85 3.502 11.060 8.893 +HETATM 3675 O 2 B 85 2.461 9.929 6.962 +HETATM 3676 N 2 B 85 2.015 9.064 9.230 +HETATM 3677 H 2 B 85 2.263 9.272 10.185 +HETATM 3678 H 2 B 85 1.404 8.263 9.209 +HETATM 3679 H 2 B 85 3.533 10.976 9.897 +HETATM 3680 H 2 B 85 4.070 11.842 8.604 +HETATM 3681 C 2 B 86 14.383 1.799 19.687 +HETATM 3682 N 2 B 86 14.472 1.117 20.963 +HETATM 3683 O 2 B 86 13.189 1.764 18.956 +HETATM 3684 N 2 B 86 15.530 2.518 19.167 +HETATM 3685 H 2 B 86 16.298 2.440 19.816 +HETATM 3686 H 2 B 86 15.816 3.070 18.373 +HETATM 3687 H 2 B 86 15.395 1.244 21.349 +HETATM 3688 H 2 B 86 13.919 0.557 21.594 +HETATM 3689 C 2 B 87 3.257 16.817 7.421 +HETATM 3690 N 2 B 87 3.940 15.726 6.754 +HETATM 3691 O 2 B 87 2.238 17.513 6.760 +HETATM 3692 N 2 B 87 3.629 17.186 8.774 +HETATM 3693 H 2 B 87 4.372 16.586 9.093 +HETATM 3694 H 2 B 87 3.391 17.843 9.500 +HETATM 3695 H 2 B 87 4.639 15.339 7.370 +HETATM 3696 H 2 B 87 3.950 15.224 5.879 +HETATM 3697 C 2 B 88 38.147 8.236 29.701 +HETATM 3698 N 2 B 88 39.227 8.383 30.657 +HETATM 3699 O 2 B 88 36.952 7.615 30.084 +HETATM 3700 N 2 B 88 38.304 8.734 28.348 +HETATM 3701 H 2 B 88 39.217 9.148 28.246 +HETATM 3702 H 2 B 88 37.803 8.803 27.475 +HETATM 3703 H 2 B 88 40.005 8.848 30.217 +HETATM 3704 H 2 B 88 39.459 8.174 31.616 +HETATM 3705 C 2 B 89 17.873 10.529 12.959 +HETATM 3706 N 2 B 89 17.791 10.092 14.339 +HETATM 3707 O 2 B 89 16.763 10.396 12.116 +HETATM 3708 N 2 B 89 19.104 11.104 12.452 +HETATM 3709 H 2 B 89 19.794 11.124 13.187 +HETATM 3710 H 2 B 89 19.500 11.490 11.609 +HETATM 3711 H 2 B 89 18.673 10.260 14.798 +HETATM 3712 H 2 B 89 17.146 9.676 14.993 +HETATM 3713 C 2 B 90 27.921 5.288 35.766 +HETATM 3714 N 2 B 90 29.222 5.030 35.179 +HETATM 3715 O 2 B 90 26.893 5.823 34.981 +HETATM 3716 N 2 B 90 27.686 4.992 37.166 +HETATM 3717 H 2 B 90 28.526 4.616 37.576 +HETATM 3718 H 2 B 90 26.961 5.037 37.866 +HETATM 3719 H 2 B 90 29.838 4.648 35.881 +HETATM 3720 H 2 B 90 29.716 5.105 34.304 +HETATM 3721 C 2 B 91 29.885 4.981 30.923 +HETATM 3722 N 2 B 91 29.203 6.243 30.713 +HETATM 3723 O 2 B 91 30.171 4.548 32.224 +HETATM 3724 N 2 B 91 30.271 4.167 29.787 +HETATM 3725 H 2 B 91 29.991 4.625 28.934 +HETATM 3726 H 2 B 91 30.727 3.295 29.566 +HETATM 3727 H 2 B 91 29.079 6.398 29.725 +HETATM 3728 H 2 B 91 28.811 7.018 31.226 +HETATM 3729 C 2 B 92 12.264 30.715 6.179 +HETATM 3730 N 2 B 92 12.061 30.301 4.804 +HETATM 3731 O 2 B 92 11.163 31.027 6.986 +HETATM 3732 N 2 B 92 13.607 30.807 6.719 +HETATM 3733 H 2 B 92 14.273 30.549 6.008 +HETATM 3734 H 2 B 92 14.096 31.042 7.568 +HETATM 3735 H 2 B 92 12.954 30.117 4.374 +HETATM 3736 H 2 B 92 11.325 30.136 4.135 +HETATM 3737 C 2 B 93 38.043 16.329 6.340 +HETATM 3738 N 2 B 93 38.391 15.937 7.693 +HETATM 3739 O 2 B 93 36.719 16.656 6.024 +HETATM 3740 N 2 B 93 39.068 16.381 5.315 +HETATM 3741 H 2 B 93 39.955 16.117 5.712 +HETATM 3742 H 2 B 93 39.188 16.594 4.336 +HETATM 3743 H 2 B 93 39.377 15.738 7.742 +HETATM 3744 H 2 B 93 37.974 15.798 8.600 +HETATM 3745 C 2 B 94 21.518 9.439 19.738 +HETATM 3746 N 2 B 94 21.084 10.141 18.546 +HETATM 3747 O 2 B 94 22.553 9.963 20.521 +HETATM 3748 N 2 B 94 20.880 8.193 20.118 +HETATM 3749 H 2 B 94 20.163 7.965 19.449 +HETATM 3750 H 2 B 94 20.916 7.480 20.830 +HETATM 3751 H 2 B 94 20.336 9.627 18.106 +HETATM 3752 H 2 B 94 21.280 10.972 18.010 +HETATM 3753 C 2 B 95 22.253 6.568 14.545 +HETATM 3754 N 2 B 95 21.102 5.764 14.909 +HETATM 3755 O 2 B 95 23.475 6.378 15.200 +HETATM 3756 N 2 B 95 22.138 7.570 13.502 +HETATM 3757 H 2 B 95 21.196 7.572 13.142 +HETATM 3758 H 2 B 95 22.685 8.264 13.018 +HETATM 3759 H 2 B 95 20.313 6.032 14.343 +HETATM 3760 H 2 B 95 20.829 5.027 15.541 +HETATM 3761 C 2 B 96 31.660 39.401 12.394 +HETATM 3762 N 2 B 96 32.695 38.613 11.752 +HETATM 3763 O 2 B 96 31.914 40.020 13.624 +HETATM 3764 N 2 B 96 30.363 39.548 11.762 +HETATM 3765 H 2 B 96 30.355 39.041 10.891 +HETATM 3766 H 2 B 96 29.467 39.988 11.904 +HETATM 3767 H 2 B 96 32.345 38.244 10.882 +HETATM 3768 H 2 B 96 33.648 38.312 11.886 +HETATM 3769 C 2 B 97 18.746 10.221 19.506 +HETATM 3770 N 2 B 97 18.544 11.472 18.801 +HETATM 3771 O 2 B 97 19.600 10.173 20.615 +HETATM 3772 N 2 B 97 18.064 9.020 19.064 +HETATM 3773 H 2 B 97 17.494 9.234 18.260 +HETATM 3774 H 2 B 97 17.969 8.042 19.293 +HETATM 3775 H 2 B 97 17.904 11.326 18.036 +HETATM 3776 H 2 B 97 18.830 12.438 18.821 +HETATM 3777 C 2 B 98 21.451 23.954 35.706 +HETATM 3778 N 2 B 98 20.947 24.608 36.898 +HETATM 3779 O 2 B 98 20.622 23.798 34.589 +HETATM 3780 N 2 B 98 22.815 23.461 35.671 +HETATM 3781 H 2 B 98 23.265 23.655 36.552 +HETATM 3782 H 2 B 98 23.462 22.988 35.059 +HETATM 3783 H 2 B 98 21.671 24.634 37.599 +HETATM 3784 H 2 B 98 20.114 25.046 37.260 +HETATM 3785 C 2 B 99 39.675 4.663 15.334 +HETATM 3786 N 2 B 99 39.518 5.961 14.707 +HETATM 3787 O 2 B 99 39.999 3.545 14.557 +HETATM 3788 N 2 B 99 39.496 4.524 16.767 +HETATM 3789 H 2 B 99 39.269 5.420 17.166 +HETATM 3790 H 2 B 99 39.524 3.828 17.496 +HETATM 3791 H 2 B 99 39.287 6.648 15.408 +HETATM 3792 H 2 B 99 39.563 6.406 13.803 +HETATM 3793 C 2 B 100 28.301 34.310 8.246 +HETATM 3794 N 2 B 100 27.919 33.279 9.192 +HETATM 3795 O 2 B 100 28.609 33.967 6.924 +HETATM 3796 N 2 B 100 28.363 35.696 8.669 +HETATM 3797 H 2 B 100 28.112 35.761 9.643 +HETATM 3798 H 2 B 100 28.574 36.615 8.313 +HETATM 3799 H 2 B 100 27.733 33.699 10.090 +HETATM 3800 H 2 B 100 27.777 32.283 9.252 +HETATM 3801 C 2 B 101 36.267 20.307 19.169 +HETATM 3802 N 2 B 101 36.541 21.726 19.049 +HETATM 3803 O 2 B 101 36.429 19.664 20.402 +HETATM 3804 N 2 B 101 35.826 19.553 18.011 +HETATM 3805 H 2 B 101 35.764 20.167 17.214 +HETATM 3806 H 2 B 101 35.560 18.620 17.737 +HETATM 3807 H 2 B 101 36.374 22.022 18.100 +HETATM 3808 H 2 B 101 36.843 22.515 19.599 +HETATM 3809 C 2 B 102 4.287 33.213 20.642 +HETATM 3810 N 2 B 102 5.019 32.029 20.236 +HETATM 3811 O 2 B 102 4.011 34.219 19.708 +HETATM 3812 N 2 B 102 3.841 33.356 22.014 +HETATM 3813 H 2 B 102 4.123 32.546 22.545 +HETATM 3814 H 2 B 102 3.343 33.995 22.615 +HETATM 3815 H 2 B 102 5.128 31.414 21.027 +HETATM 3816 H 2 B 102 5.455 31.616 19.426 +HETATM 3817 C 2 B 103 4.964 11.373 17.009 +HETATM 3818 N 2 B 103 5.164 10.365 18.032 +HETATM 3819 O 2 B 103 4.209 12.518 17.292 +HETATM 3820 N 2 B 103 5.545 11.195 15.692 +HETATM 3821 H 2 B 103 6.052 10.324 15.663 +HETATM 3822 H 2 B 103 5.612 11.653 14.796 +HETATM 3823 H 2 B 103 5.727 9.616 17.661 +HETATM 3824 H 2 B 103 4.929 10.165 18.992 +HETATM 3825 C 2 B 104 36.228 27.317 30.779 +HETATM 3826 N 2 B 104 35.236 26.561 30.039 +HETATM 3827 O 2 B 104 36.228 27.292 32.179 +HETATM 3828 N 2 B 104 37.222 28.100 30.068 +HETATM 3829 H 2 B 104 37.077 28.005 29.076 +HETATM 3830 H 2 B 104 38.009 28.707 30.237 +HETATM 3831 H 2 B 104 35.382 26.692 29.051 +HETATM 3832 H 2 B 104 34.449 25.949 30.185 +HETATM 3833 C 2 B 105 14.510 1.536 3.242 +HETATM 3834 N 2 B 105 15.673 2.159 2.641 +HETATM 3835 O 2 B 105 13.930 0.412 2.642 +HETATM 3836 N 2 B 105 13.947 2.076 4.465 +HETATM 3837 H 2 B 105 14.484 2.878 4.756 +HETATM 3838 H 2 B 105 13.198 1.917 5.120 +HETATM 3839 H 2 B 105 15.957 2.949 3.200 +HETATM 3840 H 2 B 105 16.293 2.066 1.851 +HETATM 3841 C 2 B 106 24.435 26.236 29.871 +HETATM 3842 N 2 B 106 25.040 25.600 28.717 +HETATM 3843 O 2 B 106 24.300 25.526 31.070 +HETATM 3844 N 2 B 106 23.969 27.607 29.784 +HETATM 3845 H 2 B 106 24.142 27.962 28.857 +HETATM 3846 H 2 B 106 23.529 28.322 30.341 +HETATM 3847 H 2 B 106 25.057 26.250 27.946 +HETATM 3848 H 2 B 106 25.450 24.725 28.428 +HETATM 3849 C 2 B 107 17.137 20.261 21.964 +HETATM 3850 N 2 B 107 16.037 20.850 21.225 +HETATM 3851 O 2 B 107 17.129 20.278 23.364 +HETATM 3852 N 2 B 107 18.246 19.654 21.253 +HETATM 3853 H 2 B 107 18.090 19.729 20.260 +HETATM 3854 H 2 B 107 19.121 19.182 21.421 +HETATM 3855 H 2 B 107 16.205 20.750 20.236 +HETATM 3856 H 2 B 107 15.160 21.326 21.371 +HETATM 3857 C 2 B 108 24.323 21.551 24.161 +HETATM 3858 N 2 B 108 22.881 21.406 24.115 +HETATM 3859 O 2 B 108 25.092 21.267 23.026 +HETATM 3860 N 2 B 108 24.969 21.991 25.383 +HETATM 3861 H 2 B 108 24.271 22.149 26.093 +HETATM 3862 H 2 B 108 25.883 22.191 25.758 +HETATM 3863 H 2 B 108 22.489 21.650 25.011 +HETATM 3864 H 2 B 108 22.139 21.142 23.484 +HETATM 3865 C 2 B 109 23.811 3.237 15.239 +HETATM 3866 N 2 B 109 22.554 2.667 14.792 +HETATM 3867 O 2 B 109 25.012 2.840 14.639 +HETATM 3868 N 2 B 109 23.823 4.217 16.308 +HETATM 3869 H 2 B 109 22.880 4.384 16.621 +HETATM 3870 H 2 B 109 24.461 4.787 16.842 +HETATM 3871 H 2 B 109 21.797 3.061 15.327 +HETATM 3872 H 2 B 109 22.186 2.008 14.123 +HETATM 3873 C 2 B 110 39.789 38.271 37.808 +HETATM 3874 N 2 B 110 39.550 37.507 39.018 +HETATM 3875 O 2 B 110 39.962 39.658 37.880 +HETATM 3876 N 2 B 110 39.849 37.598 36.525 +HETATM 3877 H 2 B 110 39.705 36.609 36.657 +HETATM 3878 H 2 B 110 39.987 37.790 35.545 +HETATM 3879 H 2 B 110 39.450 36.532 38.785 +HETATM 3880 H 2 B 110 39.451 37.627 40.014 +HETATM 3881 C 2 B 111 2.158 34.170 14.122 +HETATM 3882 N 2 B 111 1.029 35.080 14.150 +HETATM 3883 O 2 B 111 3.298 34.447 14.885 +HETATM 3884 N 2 B 111 2.105 32.974 13.304 +HETATM 3885 H 2 B 111 1.219 32.932 12.826 +HETATM 3886 H 2 B 111 2.660 32.170 13.054 +HETATM 3887 H 2 B 111 0.300 34.730 13.548 +HETATM 3888 H 2 B 111 0.730 35.946 14.571 +HETATM 3889 C 2 B 112 27.368 35.809 38.848 +HETATM 3890 N 2 B 112 27.704 35.557 37.460 +HETATM 3891 O 2 B 112 27.865 34.970 39.852 +HETATM 3892 N 2 B 112 26.518 36.931 39.196 +HETATM 3893 H 2 B 112 26.253 37.425 38.359 +HETATM 3894 H 2 B 112 26.104 37.382 39.997 +HETATM 3895 H 2 B 112 27.266 36.252 36.877 +HETATM 3896 H 2 B 112 28.230 34.918 36.884 +HETATM 3897 C 2 B 113 3.487 19.194 28.495 +HETATM 3898 N 2 B 113 4.056 19.968 27.409 +HETATM 3899 O 2 B 113 2.114 18.925 28.518 +HETATM 3900 N 2 B 113 4.341 18.698 29.558 +HETATM 3901 H 2 B 113 5.293 18.982 29.384 +HETATM 3902 H 2 B 113 4.300 18.165 30.412 +HETATM 3903 H 2 B 113 5.050 20.065 27.550 +HETATM 3904 H 2 B 113 3.789 20.441 26.559 +HETATM 3905 C 2 B 114 17.892 4.197 16.694 +HETATM 3906 N 2 B 114 16.916 4.683 15.737 +HETATM 3907 O 2 B 114 17.627 4.280 18.066 +HETATM 3908 N 2 B 114 19.141 3.626 16.229 +HETATM 3909 H 2 B 114 19.165 3.645 15.222 +HETATM 3910 H 2 B 114 19.994 3.217 16.579 +HETATM 3911 H 2 B 114 17.266 4.547 14.802 +HETATM 3912 H 2 B 114 16.004 5.111 15.696 +HETATM 3913 C 2 B 115 26.342 36.837 32.977 +HETATM 3914 N 2 B 115 27.281 37.307 33.977 +HETATM 3915 O 2 B 115 25.151 36.216 33.373 +HETATM 3916 N 2 B 115 26.636 37.011 31.568 +HETATM 3917 H 2 B 115 27.526 37.472 31.464 +HETATM 3918 H 2 B 115 26.246 36.824 30.657 +HETATM 3919 H 2 B 115 28.077 37.725 33.521 +HETATM 3920 H 2 B 115 27.404 37.355 34.977 +HETATM 3921 C 2 B 116 15.615 32.454 6.715 +HETATM 3922 N 2 B 116 16.232 31.182 7.037 +HETATM 3923 O 2 B 116 14.831 33.114 7.669 +HETATM 3924 N 2 B 116 15.810 33.044 5.404 +HETATM 3925 H 2 B 116 16.396 32.440 4.848 +HETATM 3926 H 2 B 116 15.555 33.856 4.864 +HETATM 3927 H 2 B 116 16.756 30.852 6.242 +HETATM 3928 H 2 B 116 16.311 30.518 7.792 +HETATM 3929 C 2 B 117 10.121 15.023 38.544 +HETATM 3930 N 2 B 117 11.418 14.970 37.898 +HETATM 3931 O 2 B 117 10.028 15.356 39.901 +HETATM 3932 N 2 B 117 8.920 14.731 37.786 +HETATM 3933 H 2 B 117 9.169 14.512 36.834 +HETATM 3934 H 2 B 117 7.919 14.673 37.893 +HETATM 3935 H 2 B 117 11.301 14.717 36.930 +HETATM 3936 H 2 B 117 12.398 15.103 38.095 +HETATM 3937 C 2 B 118 27.212 39.579 2.839 +HETATM 3938 N 2 B 118 25.784 39.703 2.618 +HETATM 3939 O 2 B 118 27.773 40.011 4.046 +HETATM 3940 N 2 B 118 28.058 39.006 1.810 +HETATM 3941 H 2 B 118 27.494 38.751 1.014 +HETATM 3942 H 2 B 118 29.022 38.778 1.625 +HETATM 3943 H 2 B 118 25.553 39.346 1.704 +HETATM 3944 H 2 B 118 24.945 40.028 3.073 +HETATM 3945 C 2 B 119 6.720 16.713 35.478 +HETATM 3946 N 2 B 119 6.933 17.551 36.643 +HETATM 3947 O 2 B 119 7.405 16.983 34.288 +HETATM 3948 N 2 B 119 5.798 15.596 35.547 +HETATM 3949 H 2 B 119 5.396 15.548 36.470 +HETATM 3950 H 2 B 119 5.424 14.852 34.979 +HETATM 3951 H 2 B 119 6.365 17.217 37.405 +HETATM 3952 H 2 B 119 7.459 18.356 36.944 +HETATM 3953 C 2 B 120 13.386 9.668 2.860 +HETATM 3954 N 2 B 120 13.538 9.455 1.434 +HETATM 3955 O 2 B 120 12.336 9.053 3.552 +HETATM 3956 N 2 B 120 14.322 10.519 3.570 +HETATM 3957 H 2 B 120 15.008 10.877 2.924 +HETATM 3958 H 2 B 120 14.515 10.872 4.495 +HETATM 3959 H 2 B 120 14.339 9.969 1.101 +HETATM 3960 H 2 B 120 13.110 8.964 0.665 +HETATM 3961 C 2 B 121 17.158 34.383 22.264 +HETATM 3962 N 2 B 121 16.003 33.751 21.655 +HETATM 3963 O 2 B 121 17.979 33.653 23.131 +HETATM 3964 N 2 B 121 17.462 35.771 21.974 +HETATM 3965 H 2 B 121 16.773 36.140 21.337 +HETATM 3966 H 2 B 121 18.132 36.490 22.198 +HETATM 3967 H 2 B 121 15.528 34.416 21.064 +HETATM 3968 H 2 B 121 15.517 32.868 21.625 +HETATM 3969 C 2 B 122 9.385 37.652 27.258 +HETATM 3970 N 2 B 122 8.378 36.960 28.039 +HETATM 3971 O 2 B 122 10.318 36.921 26.513 +HETATM 3972 N 2 B 122 9.426 39.102 27.249 +HETATM 3973 H 2 B 122 8.689 39.462 27.834 +HETATM 3974 H 2 B 122 9.946 39.869 26.852 +HETATM 3975 H 2 B 122 7.795 37.634 28.509 +HETATM 3976 H 2 B 122 8.067 36.029 28.269 +HETATM 3977 C 2 B 123 34.907 33.760 18.447 +HETATM 3978 N 2 B 123 35.063 32.485 19.120 +HETATM 3979 O 2 B 123 34.426 33.803 17.133 +HETATM 3980 N 2 B 123 35.248 34.991 19.134 +HETATM 3981 H 2 B 123 35.574 34.777 20.064 +HETATM 3982 H 2 B 123 35.267 35.989 18.992 +HETATM 3983 H 2 B 123 35.417 32.639 20.052 +HETATM 3984 H 2 B 123 34.937 31.497 18.967 +HETATM 3985 C 2 B 124 7.920 29.826 23.431 +HETATM 3986 N 2 B 124 8.193 30.798 24.472 +HETATM 3987 O 2 B 124 6.598 29.559 23.054 +HETATM 3988 N 2 B 124 9.014 29.132 22.781 +HETATM 3989 H 2 B 124 9.889 29.443 23.172 +HETATM 3990 H 2 B 124 9.192 28.441 22.068 +HETATM 3991 H 2 B 124 9.189 30.865 24.616 +HETATM 3992 H 2 B 124 7.720 31.429 25.101 +HETATM 3993 C 2 B 125 13.828 22.215 5.362 +HETATM 3994 N 2 B 125 15.017 22.809 4.784 +HETATM 3995 O 2 B 125 13.665 22.185 6.752 +HETATM 3996 N 2 B 125 12.807 21.651 4.500 +HETATM 3997 H 2 B 125 13.084 21.757 3.537 +HETATM 3998 H 2 B 125 11.912 21.188 4.543 +HETATM 3999 H 2 B 125 14.971 22.745 3.779 +HETATM 4000 H 2 B 125 15.876 23.265 5.053 +HETATM 4001 C 2 B 126 7.360 24.347 24.195 +HETATM 4002 N 2 B 126 8.523 23.598 23.760 +HETATM 4003 O 2 B 126 7.237 24.731 25.536 +HETATM 4004 N 2 B 126 6.325 24.698 23.242 +HETATM 4005 H 2 B 126 6.573 24.346 22.331 +HETATM 4006 H 2 B 126 5.439 25.178 23.188 +HETATM 4007 H 2 B 126 8.449 23.406 22.773 +HETATM 4008 H 2 B 126 9.380 23.204 24.115 +HETATM 4009 C 2 B 127 33.413 7.222 21.169 +HETATM 4010 N 2 B 127 33.910 6.604 22.383 +HETATM 4011 O 2 B 127 33.905 6.813 19.923 +HETATM 4012 N 2 B 127 32.407 8.264 21.244 +HETATM 4013 H 2 B 127 32.169 8.432 22.209 +HETATM 4014 H 2 B 127 31.866 8.876 20.653 +HETATM 4015 H 2 B 127 33.452 7.015 23.181 +HETATM 4016 H 2 B 127 34.561 5.900 22.695 +HETATM 4017 C 2 B 128 18.819 29.545 32.356 +HETATM 4018 N 2 B 128 19.905 30.372 32.847 +HETATM 4019 O 2 B 128 18.666 29.335 30.981 +HETATM 4020 N 2 B 128 17.892 28.937 33.291 +HETATM 4021 H 2 B 128 18.147 29.191 34.232 +HETATM 4022 H 2 B 128 17.076 28.344 33.312 +HETATM 4023 H 2 B 128 19.866 30.416 33.853 +HETATM 4024 H 2 B 128 20.686 30.918 32.517 +HETATM 4025 C 2 B 129 14.766 34.461 28.001 +HETATM 4026 N 2 B 129 13.818 35.378 27.397 +HETATM 4027 O 2 B 129 14.384 33.684 29.101 +HETATM 4028 N 2 B 129 16.108 34.348 27.465 +HETATM 4029 H 2 B 129 16.211 34.973 26.681 +HETATM 4030 H 2 B 129 16.974 33.852 27.615 +HETATM 4031 H 2 B 129 14.257 35.852 26.623 +HETATM 4032 H 2 B 129 12.867 35.699 27.494 +HETATM 4033 C 2 B 130 35.750 3.217 8.244 +HETATM 4034 N 2 B 130 35.483 4.455 8.950 +HETATM 4035 O 2 B 130 36.760 3.168 7.276 +HETATM 4036 N 2 B 130 34.971 2.031 8.540 +HETATM 4037 H 2 B 130 34.293 2.243 9.255 +HETATM 4038 H 2 B 130 34.881 1.064 8.269 +HETATM 4039 H 2 B 130 34.731 4.313 9.606 +HETATM 4040 H 2 B 130 35.799 5.411 9.005 +HETATM 4041 C 2 B 131 2.505 25.151 17.244 +HETATM 4042 N 2 B 131 1.772 26.165 16.511 +HETATM 4043 O 2 B 131 2.045 23.829 17.260 +HETATM 4044 N 2 B 131 3.714 25.507 17.962 +HETATM 4045 H 2 B 131 3.897 26.491 17.844 +HETATM 4046 H 2 B 131 4.433 25.098 18.539 +HETATM 4047 H 2 B 131 2.240 27.053 16.606 +HETATM 4048 H 2 B 131 0.950 26.278 15.937 +HETATM 4049 C 2 B 132 3.714 7.832 12.393 +HETATM 4050 N 2 B 132 4.451 8.571 11.386 +HETATM 4051 O 2 B 132 3.804 8.206 13.740 +HETATM 4052 N 2 B 132 2.885 6.707 12.007 +HETATM 4053 H 2 B 132 2.937 6.579 11.008 +HETATM 4054 H 2 B 132 2.275 6.010 12.404 +HETATM 4055 H 2 B 132 4.273 8.170 10.478 +HETATM 4056 H 2 B 132 5.081 9.352 11.290 +HETATM 4057 C 2 B 133 15.302 33.601 37.321 +HETATM 4058 N 2 B 133 14.196 34.365 36.778 +HETATM 4059 O 2 B 133 15.606 33.682 38.685 +HETATM 4060 N 2 B 133 16.094 32.753 36.451 +HETATM 4061 H 2 B 133 15.740 32.813 35.510 +HETATM 4062 H 2 B 133 16.881 32.122 36.475 +HETATM 4063 H 2 B 133 14.120 34.189 35.789 +HETATM 4064 H 2 B 133 13.477 35.013 37.061 +HETATM 4065 C 2 B 134 19.858 14.749 29.129 +HETATM 4066 N 2 B 134 19.728 14.929 30.562 +HETATM 4067 O 2 B 134 18.772 15.022 28.289 +HETATM 4068 N 2 B 134 21.112 14.287 28.567 +HETATM 4069 H 2 B 134 21.780 14.141 29.308 +HETATM 4070 H 2 B 134 21.539 14.063 27.681 +HETATM 4071 H 2 B 134 20.598 14.688 31.011 +HETATM 4072 H 2 B 134 19.058 15.214 31.259 +HETATM 4073 C 2 B 135 9.848 20.689 25.181 +HETATM 4074 N 2 B 135 9.026 20.696 23.987 +HETATM 4075 O 2 B 135 9.386 20.063 26.345 +HETATM 4076 N 2 B 135 11.149 21.331 25.170 +HETATM 4077 H 2 B 135 11.320 21.727 24.260 +HETATM 4078 H 2 B 135 11.938 21.512 25.770 +HETATM 4079 H 2 B 135 9.508 21.186 23.250 +HETATM 4080 H 2 B 135 8.132 20.374 23.648 +HETATM 4081 C 2 B 136 1.404 30.103 6.554 +HETATM 4082 N 2 B 136 0.628 29.023 5.976 +HETATM 4083 O 2 B 136 2.351 30.779 5.775 +HETATM 4084 N 2 B 136 1.199 30.484 7.938 +HETATM 4085 H 2 B 136 0.486 29.898 8.345 +HETATM 4086 H 2 B 136 1.531 31.139 8.629 +HETATM 4087 H 2 B 136 -0.001 28.651 6.671 +HETATM 4088 H 2 B 136 0.508 28.519 5.110 +HETATM 4089 C 2 B 137 35.474 24.630 17.481 +HETATM 4090 N 2 B 137 36.328 25.508 18.258 +HETATM 4091 O 2 B 137 35.342 24.823 16.101 +HETATM 4092 N 2 B 137 34.757 23.551 18.134 +HETATM 4093 H 2 B 137 34.966 23.558 19.120 +HETATM 4094 H 2 B 137 34.120 22.797 17.930 +HETATM 4095 H 2 B 137 36.306 25.228 19.226 +HETATM 4096 H 2 B 137 36.935 26.306 18.152 +HETATM 4097 C 2 B 138 23.949 26.288 4.859 +HETATM 4098 N 2 B 138 23.171 25.374 4.046 +HETATM 4099 O 2 B 138 23.903 27.664 4.606 +HETATM 4100 N 2 B 138 24.776 25.776 5.936 +HETATM 4101 H 2 B 138 24.691 24.773 5.977 +HETATM 4102 H 2 B 138 25.407 26.090 6.657 +HETATM 4103 H 2 B 138 23.322 24.429 4.364 +HETATM 4104 H 2 B 138 22.530 25.368 3.268 +HETATM 4105 C 2 B 139 22.935 11.426 22.729 +HETATM 4106 N 2 B 139 23.774 12.080 23.714 +HETATM 4107 O 2 B 139 22.852 10.029 22.697 +HETATM 4108 N 2 B 139 22.182 12.219 21.776 +HETATM 4109 H 2 B 139 22.358 13.198 21.940 +HETATM 4110 H 2 B 139 21.542 12.118 21.004 +HETATM 4111 H 2 B 139 23.717 13.079 23.595 +HETATM 4112 H 2 B 139 24.396 11.869 24.479 +HETATM 4113 C 2 B 140 29.235 33.907 4.222 +HETATM 4114 N 2 B 140 30.425 33.787 5.042 +HETATM 4115 O 2 B 140 28.712 35.172 3.928 +HETATM 4116 N 2 B 140 28.587 32.717 3.705 +HETATM 4117 H 2 B 140 29.092 31.900 4.011 +HETATM 4118 H 2 B 140 27.800 32.435 3.142 +HETATM 4119 H 2 B 140 30.660 32.814 5.152 +HETATM 4120 H 2 B 140 31.094 34.354 5.540 +HETATM 4121 C 2 B 141 27.035 15.254 25.335 +HETATM 4122 N 2 B 141 27.911 16.242 24.736 +HETATM 4123 O 2 B 141 27.519 14.409 26.342 +HETATM 4124 N 2 B 141 25.659 15.139 24.892 +HETATM 4125 H 2 B 141 25.482 15.818 24.168 +HETATM 4126 H 2 B 141 24.821 14.608 25.067 +HETATM 4127 H 2 B 141 27.404 16.759 24.034 +HETATM 4128 H 2 B 141 28.858 16.585 24.786 +HETATM 4129 C 2 B 142 11.429 32.482 32.794 +HETATM 4130 N 2 B 142 10.228 32.655 31.999 +HETATM 4131 O 2 B 142 12.648 33.004 32.344 +HETATM 4132 N 2 B 142 11.368 31.767 34.054 +HETATM 4133 H 2 B 142 10.422 31.463 34.222 +HETATM 4134 H 2 B 142 11.956 31.474 34.818 +HETATM 4135 H 2 B 142 9.449 32.221 32.468 +HETATM 4136 H 2 B 142 9.913 33.066 31.134 +HETATM 4137 C 2 B 143 12.180 31.307 13.898 +HETATM 4138 N 2 B 143 13.521 30.756 13.860 +HETATM 4139 O 2 B 143 11.819 32.200 14.914 +HETATM 4140 N 2 B 143 11.213 30.932 12.884 +HETATM 4141 H 2 B 143 11.638 30.287 12.237 +HETATM 4142 H 2 B 143 10.258 31.102 12.611 +HETATM 4143 H 2 B 143 13.608 30.137 13.070 +HETATM 4144 H 2 B 143 14.396 30.786 14.361 +HETATM 4145 C 2 B 144 34.912 20.195 33.491 +HETATM 4146 N 2 B 144 35.027 21.575 33.922 +HETATM 4147 O 2 B 144 35.760 19.220 34.031 +HETATM 4148 N 2 B 144 33.918 19.824 32.502 +HETATM 4149 H 2 B 144 33.399 20.642 32.224 +HETATM 4150 H 2 B 144 33.573 19.021 32.000 +HETATM 4151 H 2 B 144 34.345 22.137 33.436 +HETATM 4152 H 2 B 144 35.562 22.160 34.545 +HETATM 4153 C 2 B 145 11.040 33.821 7.380 +HETATM 4154 N 2 B 145 11.650 35.049 6.907 +HETATM 4155 O 2 B 145 9.776 33.443 6.912 +HETATM 4156 N 2 B 145 11.739 32.985 8.336 +HETATM 4157 H 2 B 145 12.628 33.404 8.563 +HETATM 4158 H 2 B 145 11.633 32.124 8.851 +HETATM 4159 H 2 B 145 12.552 35.166 7.343 +HETATM 4160 H 2 B 145 11.473 35.825 6.288 +HETATM 4161 C 2 B 146 16.118 13.001 28.355 +HETATM 4162 N 2 B 146 15.428 13.786 27.350 +HETATM 4163 O 2 B 146 17.400 13.373 28.776 +HETATM 4164 N 2 B 146 15.479 11.830 28.925 +HETATM 4165 H 2 B 146 14.567 11.710 28.512 +HETATM 4166 H 2 B 146 15.643 11.097 29.597 +HETATM 4167 H 2 B 146 14.524 13.380 27.168 +HETATM 4168 H 2 B 146 15.552 14.603 26.772 +HETATM 4169 C 2 B 147 19.974 32.255 9.452 +HETATM 4170 N 2 B 147 19.793 33.519 8.765 +HETATM 4171 O 2 B 147 20.789 32.186 10.589 +HETATM 4172 N 2 B 147 19.312 31.061 8.962 +HETATM 4173 H 2 B 147 18.771 31.290 8.143 +HETATM 4174 H 2 B 147 19.213 30.079 9.167 +HETATM 4175 H 2 B 147 19.182 33.387 7.975 +HETATM 4176 H 2 B 147 20.075 34.486 8.815 +HETATM 4177 C 2 B 148 37.027 0.058 29.218 +HETATM 4178 N 2 B 148 37.614 0.132 30.542 +HETATM 4179 O 2 B 148 37.852 0.002 28.089 +HETATM 4180 N 2 B 148 35.585 0.042 29.064 +HETATM 4181 H 2 B 148 35.149 0.088 29.972 +HETATM 4182 H 2 B 148 34.872 0.000 28.352 +HETATM 4183 H 2 B 148 36.881 0.165 31.234 +HETATM 4184 H 2 B 148 38.511 0.161 31.001 +HETATM 4185 C 2 B 149 1.222 36.171 29.417 +HETATM 4186 N 2 B 149 2.299 35.241 29.140 +HETATM 4187 O 2 B 149 0.000 35.700 29.913 +HETATM 4188 N 2 B 149 1.409 37.590 29.181 +HETATM 4189 H 2 B 149 2.339 37.752 28.828 +HETATM 4190 H 2 B 149 0.919 38.468 29.253 +HETATM 4191 H 2 B 149 3.099 35.747 28.792 +HETATM 4192 H 2 B 149 2.515 34.257 29.179 +HETATM 4193 C 2 B 150 14.144 39.935 10.096 +HETATM 4194 N 2 B 150 15.442 39.950 10.743 +HETATM 4195 O 2 B 150 14.057 40.007 8.700 +HETATM 4196 N 2 B 150 12.936 39.845 10.894 +HETATM 4197 H 2 B 150 13.182 39.801 11.871 +HETATM 4198 H 2 B 150 11.933 39.811 10.798 +HETATM 4199 H 2 B 150 15.320 39.891 11.742 +HETATM 4200 H 2 B 150 16.425 39.999 10.526 +HETATM 4201 C 2 B 151 32.392 16.827 2.055 +HETATM 4202 N 2 B 151 32.909 16.763 3.408 +HETATM 4203 O 2 B 151 33.090 17.538 1.071 +HETATM 4204 N 2 B 151 31.151 16.155 1.720 +HETATM 4205 H 2 B 151 30.786 15.696 2.540 +HETATM 4206 H 2 B 151 30.532 15.993 0.941 +HETATM 4207 H 2 B 151 32.286 16.216 3.980 +HETATM 4208 H 2 B 151 33.685 17.084 3.967 +HETATM 4209 C 2 B 152 5.716 34.337 31.926 +HETATM 4210 N 2 B 152 7.077 34.326 32.427 +HETATM 4211 O 2 B 152 5.421 33.752 30.689 +HETATM 4212 N 2 B 152 4.660 34.953 32.707 +HETATM 4213 H 2 B 152 5.046 35.321 33.562 +HETATM 4214 H 2 B 152 3.669 35.136 32.679 +HETATM 4215 H 2 B 152 7.109 34.786 33.323 +HETATM 4216 H 2 B 152 8.002 34.012 32.177 +HETATM 4217 C 2 B 153 1.842 33.734 18.684 +HETATM 4218 N 2 B 153 1.586 35.109 18.304 +HETATM 4219 O 2 B 153 0.999 33.092 19.600 +HETATM 4220 N 2 B 153 2.972 33.022 18.117 +HETATM 4221 H 2 B 153 3.467 33.629 17.483 +HETATM 4222 H 2 B 153 3.426 32.123 18.146 +HETATM 4223 H 2 B 153 2.285 35.411 17.642 +HETATM 4224 H 2 B 153 0.942 35.865 18.480 +HETATM 4225 C 2 B 154 29.477 16.145 29.824 +HETATM 4226 N 2 B 154 28.575 17.121 30.403 +HETATM 4227 O 2 B 154 29.451 15.899 28.446 +HETATM 4228 N 2 B 154 30.406 15.423 30.672 +HETATM 4229 H 2 B 154 30.290 15.722 31.628 +HETATM 4230 H 2 B 154 31.129 14.722 30.624 +HETATM 4231 H 2 B 154 28.727 17.171 31.398 +HETATM 4232 H 2 B 154 27.846 17.767 30.142 +HETATM 4233 C 2 B 155 12.319 18.842 7.758 +HETATM 4234 N 2 B 155 12.229 19.927 6.801 +HETATM 4235 O 2 B 155 11.820 19.009 9.055 +HETATM 4236 N 2 B 155 12.928 17.583 7.372 +HETATM 4237 H 2 B 155 13.230 17.637 6.412 +HETATM 4238 H 2 B 155 13.149 16.673 7.744 +HETATM 4239 H 2 B 155 12.634 19.637 5.924 +HETATM 4240 H 2 B 155 11.895 20.876 6.719 +HETATM 4241 C 2 B 156 15.179 12.496 38.549 +HETATM 4242 N 2 B 156 14.506 11.673 39.535 +HETATM 4243 O 2 B 156 14.508 13.575 37.962 +HETATM 4244 N 2 B 156 16.548 12.202 38.172 +HETATM 4245 H 2 B 156 16.874 11.399 38.687 +HETATM 4246 H 2 B 156 17.283 12.532 37.566 +HETATM 4247 H 2 B 156 15.130 10.948 39.851 +HETATM 4248 H 2 B 156 13.620 11.584 40.009 +HETATM 4249 C 2 B 157 24.835 6.843 4.932 +HETATM 4250 N 2 B 157 24.212 8.008 4.333 +HETATM 4251 O 2 B 157 25.101 6.821 6.306 +HETATM 4252 N 2 B 157 25.182 5.701 4.108 +HETATM 4253 H 2 B 157 24.922 5.886 3.151 +HETATM 4254 H 2 B 157 25.597 4.785 4.172 +HETATM 4255 H 2 B 157 24.094 7.854 3.344 +HETATM 4256 H 2 B 157 23.857 8.919 4.576 +HETATM 4257 C 2 B 158 19.352 30.672 25.259 +HETATM 4258 N 2 B 158 20.156 30.655 26.466 +HETATM 4259 O 2 B 158 19.962 30.870 24.015 +HETATM 4260 N 2 B 158 17.916 30.484 25.342 +HETATM 4261 H 2 B 158 17.648 30.356 26.305 +HETATM 4262 H 2 B 158 17.096 30.439 24.756 +HETATM 4263 H 2 B 158 19.560 30.502 27.265 +HETATM 4264 H 2 B 158 21.112 30.745 26.773 +HETATM 4265 C 2 B 159 33.507 31.516 6.490 +HETATM 4266 N 2 B 159 33.812 31.387 5.078 +HETATM 4267 O 2 B 159 34.369 32.231 7.330 +HETATM 4268 N 2 B 159 32.310 30.903 7.032 +HETATM 4269 H 2 B 159 31.810 30.432 6.295 +HETATM 4270 H 2 B 159 31.811 30.791 7.901 +HETATM 4271 H 2 B 159 33.092 30.845 4.627 +HETATM 4272 H 2 B 159 34.505 31.659 4.398 +HETATM 4273 C 2 B 160 6.330 21.168 36.303 +HETATM 4274 N 2 B 160 5.911 22.555 36.375 +HETATM 4275 O 2 B 160 7.591 20.844 35.790 +HETATM 4276 N 2 B 160 5.442 20.118 36.764 +HETATM 4277 H 2 B 160 4.583 20.527 37.098 +HETATM 4278 H 2 B 160 5.397 19.116 36.860 +HETATM 4279 H 2 B 160 4.984 22.607 36.766 +HETATM 4280 H 2 B 160 6.239 23.485 36.163 +HETATM 4281 C 2 B 161 19.058 33.602 5.652 +HETATM 4282 N 2 B 161 19.751 34.855 5.885 +HETATM 4283 O 2 B 161 17.815 33.368 6.252 +HETATM 4284 N 2 B 161 19.653 32.591 4.799 +HETATM 4285 H 2 B 161 20.540 32.923 4.454 +HETATM 4286 H 2 B 161 19.475 31.668 4.436 +HETATM 4287 H 2 B 161 20.624 34.854 5.381 +HETATM 4288 H 2 B 161 19.650 35.726 6.382 +HETATM 4289 C 2 B 162 12.460 35.911 13.132 +HETATM 4290 N 2 B 162 11.067 36.224 13.387 +HETATM 4291 O 2 B 162 13.435 36.232 14.083 +HETATM 4292 N 2 B 162 12.842 35.266 11.891 +HETATM 4293 H 2 B 162 12.022 35.108 11.327 +HETATM 4294 H 2 B 162 13.656 34.921 11.404 +HETATM 4295 H 2 B 162 10.507 35.927 12.604 +HETATM 4296 H 2 B 162 10.473 36.640 14.087 +HETATM 4297 C 2 B 163 1.840 9.681 34.221 +HETATM 4298 N 2 B 163 2.529 10.826 34.785 +HETATM 4299 O 2 B 163 2.293 9.111 33.026 +HETATM 4300 N 2 B 163 0.681 9.128 34.895 +HETATM 4301 H 2 B 163 0.495 9.656 35.733 +HETATM 4302 H 2 B 163 -0.000 8.390 34.805 +HETATM 4303 H 2 B 163 2.072 11.106 35.639 +HETATM 4304 H 2 B 163 3.312 11.436 34.607 +HETATM 4305 C 2 B 164 20.973 29.414 36.022 +HETATM 4306 N 2 B 164 22.036 30.041 35.260 +HETATM 4307 O 2 B 164 20.565 29.968 37.241 +HETATM 4308 N 2 B 164 20.334 28.213 35.521 +HETATM 4309 H 2 B 164 20.747 27.954 34.639 +HETATM 4310 H 2 B 164 19.613 27.550 35.761 +HETATM 4311 H 2 B 164 22.200 29.515 34.416 +HETATM 4312 H 2 B 164 22.665 30.829 35.293 +HETATM 4313 C 2 B 165 12.925 27.092 12.437 +HETATM 4314 N 2 B 165 13.191 27.245 13.854 +HETATM 4315 O 2 B 165 13.931 26.625 11.582 +HETATM 4316 N 2 B 165 11.617 27.421 11.905 +HETATM 4317 H 2 B 165 11.020 27.738 12.652 +HETATM 4318 H 2 B 165 11.105 27.438 11.036 +HETATM 4319 H 2 B 165 12.364 27.589 14.316 +HETATM 4320 H 2 B 165 13.928 27.123 14.531 +HETATM 4321 C 2 B 166 38.494 6.226 38.335 +HETATM 4322 N 2 B 166 39.370 5.100 38.078 +HETATM 4323 O 2 B 166 38.342 6.711 39.639 +HETATM 4324 N 2 B 166 37.774 6.850 37.241 +HETATM 4325 H 2 B 166 37.999 6.379 36.379 +HETATM 4326 H 2 B 166 37.125 7.599 37.056 +HETATM 4327 H 2 B 166 39.361 4.885 37.093 +HETATM 4328 H 2 B 166 39.986 4.460 38.555 +HETATM 4329 C 2 B 167 31.455 12.668 38.350 +HETATM 4330 N 2 B 167 31.684 11.355 37.780 +HETATM 4331 O 2 B 167 32.431 13.665 38.228 +HETATM 4332 N 2 B 167 30.215 12.950 39.048 +HETATM 4333 H 2 B 167 29.631 12.128 39.042 +HETATM 4334 H 2 B 167 29.741 13.695 39.536 +HETATM 4335 H 2 B 167 30.885 10.767 37.960 +HETATM 4336 H 2 B 167 32.376 10.834 37.264 +HETATM 4337 C 2 B 168 18.352 2.364 4.266 +HETATM 4338 N 2 B 168 18.523 1.204 5.119 +HETATM 4339 O 2 B 168 18.232 2.203 2.881 +HETATM 4340 N 2 B 168 18.304 3.692 4.848 +HETATM 4341 H 2 B 168 18.405 3.624 5.849 +HETATM 4342 H 2 B 168 18.204 4.660 4.585 +HETATM 4343 H 2 B 168 18.592 1.501 6.080 +HETATM 4344 H 2 B 168 18.597 0.200 5.071 +HETATM 4345 C 2 B 169 19.538 23.372 7.611 +HETATM 4346 N 2 B 169 18.815 23.762 8.806 +HETATM 4347 O 2 B 169 20.218 22.148 7.572 +HETATM 4348 N 2 B 169 19.558 24.249 6.457 +HETATM 4349 H 2 B 169 19.022 25.079 6.656 +HETATM 4350 H 2 B 169 19.928 24.305 5.520 +HETATM 4351 H 2 B 169 18.389 24.664 8.662 +HETATM 4352 H 2 B 169 18.597 23.431 9.734 +HETATM 4353 C 2 B 170 19.080 26.025 31.421 +HETATM 4354 N 2 B 170 19.678 27.221 31.980 +HETATM 4355 O 2 B 170 19.279 25.708 30.071 +HETATM 4356 N 2 B 170 18.276 25.156 32.258 +HETATM 4357 H 2 B 170 18.238 25.531 33.193 +HETATM 4358 H 2 B 170 17.742 24.301 32.217 +HETATM 4359 H 2 B 170 19.435 27.294 32.956 +HETATM 4360 H 2 B 170 20.257 28.005 31.719 +HETATM 4361 C 2 B 171 4.742 18.464 14.369 +HETATM 4362 N 2 B 171 3.900 17.981 15.447 +HETATM 4363 O 2 B 171 6.055 17.995 14.243 +HETATM 4364 N 2 B 171 4.223 19.432 13.422 +HETATM 4365 H 2 B 171 3.270 19.657 13.660 +HETATM 4366 H 2 B 171 4.498 19.955 12.605 +HETATM 4367 H 2 B 171 2.995 18.419 15.389 +HETATM 4368 H 2 B 171 3.920 17.353 16.236 +HETATM 4369 C 2 B 172 7.403 39.454 33.106 +HETATM 4370 N 2 B 172 7.043 39.701 34.489 +HETATM 4371 O 2 B 172 6.429 39.024 32.196 +HETATM 4372 N 2 B 172 8.770 39.651 32.666 +HETATM 4373 H 2 B 172 9.332 39.959 33.444 +HETATM 4374 H 2 B 172 9.346 39.584 31.841 +HETATM 4375 H 2 B 172 7.858 40.002 35.000 +HETATM 4376 H 2 B 172 6.249 39.673 35.110 +HETATM 4377 C 2 B 173 30.475 20.110 34.893 +HETATM 4378 N 2 B 173 29.175 20.102 35.534 +HETATM 4379 O 2 B 173 31.595 20.587 35.585 +HETATM 4380 N 2 B 173 30.617 19.624 33.534 +HETATM 4381 H 2 B 173 29.719 19.321 33.190 +HETATM 4382 H 2 B 173 31.314 19.487 32.818 +HETATM 4383 H 2 B 173 28.488 19.729 34.898 +HETATM 4384 H 2 B 173 28.729 20.345 36.405 +HETATM 4385 C 2 B 174 18.248 39.772 30.801 +HETATM 4386 N 2 B 174 18.664 39.833 29.413 +HETATM 4387 O 2 B 174 16.910 40.001 31.142 +HETATM 4388 N 2 B 174 19.219 39.473 31.837 +HETATM 4389 H 2 B 174 20.126 39.337 31.418 +HETATM 4390 H 2 B 174 19.289 39.356 32.836 +HETATM 4391 H 2 B 174 19.652 39.644 29.350 +HETATM 4392 H 2 B 174 18.294 40.001 28.491 +HETATM 4393 C 2 B 175 34.534 5.480 39.480 +HETATM 4394 N 2 B 175 35.753 5.057 38.817 +HETATM 4395 O 2 B 175 33.657 4.524 40.007 +HETATM 4396 N 2 B 175 34.224 6.891 39.596 +HETATM 4397 H 2 B 175 34.957 7.433 39.166 +HETATM 4398 H 2 B 175 33.519 7.511 39.965 +HETATM 4399 H 2 B 175 36.262 5.868 38.501 +HETATM 4400 H 2 B 175 36.261 4.223 38.567 +HETATM 4401 C 2 B 176 37.777 10.373 14.500 +HETATM 4402 N 2 B 176 39.038 10.263 15.208 +HETATM 4403 O 2 B 176 37.706 10.037 13.143 +HETATM 4404 N 2 B 176 36.591 10.831 15.197 +HETATM 4405 H 2 B 176 36.821 11.027 16.159 +HETATM 4406 H 2 B 176 35.613 11.018 15.041 +HETATM 4407 H 2 B 176 38.909 10.542 16.168 +HETATM 4408 H 2 B 176 40.000 10.000 15.061 +HETATM 4409 C 2 B 177 37.012 33.322 4.743 +HETATM 4410 N 2 B 177 37.342 34.589 5.365 +HETATM 4411 O 2 B 177 37.054 33.194 3.349 +HETATM 4412 N 2 B 177 36.639 32.186 5.563 +HETATM 4413 H 2 B 177 36.661 32.452 6.535 +HETATM 4414 H 2 B 177 36.365 31.218 5.486 +HETATM 4415 H 2 B 177 37.260 34.503 6.366 +HETATM 4416 H 2 B 177 37.625 35.528 5.130 +HETATM 4417 C 2 B 178 23.631 38.144 18.572 +HETATM 4418 N 2 B 178 23.998 37.024 19.417 +HETATM 4419 O 2 B 178 24.139 38.236 17.271 +HETATM 4420 N 2 B 178 22.737 39.169 19.076 +HETATM 4421 H 2 B 178 22.469 38.947 20.022 +HETATM 4422 H 2 B 178 22.293 40.030 18.795 +HETATM 4423 H 2 B 178 23.546 37.116 20.313 +HETATM 4424 H 2 B 178 24.555 36.183 19.406 +HETATM 4425 C 2 B 179 11.411 38.804 33.700 +HETATM 4426 N 2 B 179 12.577 39.546 34.142 +HETATM 4427 O 2 B 179 11.221 38.546 32.338 +HETATM 4428 N 2 B 179 10.443 38.329 34.670 +HETATM 4429 H 2 B 179 10.734 38.601 35.596 +HETATM 4430 H 2 B 179 9.576 37.818 34.727 +HETATM 4431 H 2 B 179 12.555 39.640 35.145 +HETATM 4432 H 2 B 179 13.401 40.000 33.780 +HETATM 4433 C 2 B 180 10.011 11.435 38.935 +HETATM 4434 N 2 B 180 9.321 10.194 39.229 +HETATM 4435 O 2 B 180 10.633 12.151 39.965 +HETATM 4436 N 2 B 180 10.055 11.935 37.575 +HETATM 4437 H 2 B 180 9.561 11.301 36.967 +HETATM 4438 H 2 B 180 10.417 12.706 37.034 +HETATM 4439 H 2 B 180 8.934 9.815 38.379 +HETATM 4440 H 2 B 180 9.099 9.584 40.001 +HETATM 4441 C 2 B 181 19.426 10.842 29.528 +HETATM 4442 N 2 B 181 18.907 11.969 30.279 +HETATM 4443 O 2 B 181 20.804 10.718 29.313 +HETATM 4444 N 2 B 181 18.517 9.844 28.998 +HETATM 4445 H 2 B 181 17.570 10.087 29.243 +HETATM 4446 H 2 B 181 18.517 8.988 28.466 +HETATM 4447 H 2 B 181 17.903 11.901 30.337 +HETATM 4448 H 2 B 181 19.217 12.798 30.764 +HETATM 4449 C 2 B 182 30.552 32.485 24.870 +HETATM 4450 N 2 B 182 30.088 31.436 23.983 +HETATM 4451 O 2 B 182 31.877 32.931 24.792 +HETATM 4452 N 2 B 182 29.645 33.071 25.838 +HETATM 4453 H 2 B 182 28.740 32.635 25.757 +HETATM 4454 H 2 B 182 29.618 33.770 26.564 +HETATM 4455 H 2 B 182 29.118 31.239 24.174 +HETATM 4456 H 2 B 182 30.412 30.837 23.239 +HETATM 4457 C 2 B 183 16.987 4.999 31.008 +HETATM 4458 N 2 B 183 17.860 5.807 30.178 +HETATM 4459 O 2 B 183 16.215 5.603 32.007 +HETATM 4460 N 2 B 183 16.914 3.565 30.803 +HETATM 4461 H 2 B 183 17.530 3.301 30.049 +HETATM 4462 H 2 B 183 16.453 2.744 31.163 +HETATM 4463 H 2 B 183 18.337 5.215 29.516 +HETATM 4464 H 2 B 183 18.149 6.763 30.042 +HETATM 4465 C 2 B 184 34.595 10.038 8.794 +HETATM 4466 N 2 B 184 34.350 8.687 9.261 +HETATM 4467 O 2 B 184 35.555 10.834 9.429 +HETATM 4468 N 2 B 184 33.846 10.564 7.669 +HETATM 4469 H 2 B 184 33.204 9.862 7.336 +HETATM 4470 H 2 B 184 33.754 11.397 7.109 +HETATM 4471 H 2 B 184 33.633 8.261 8.695 +HETATM 4472 H 2 B 184 34.657 8.032 9.963 +HETATM 4473 C 2 B 185 13.781 37.774 9.947 +HETATM 4474 N 2 B 185 14.238 37.474 11.290 +HETATM 4475 O 2 B 185 12.414 37.932 9.692 +HETATM 4476 N 2 B 185 14.741 37.910 8.868 +HETATM 4477 H 2 B 185 15.672 37.766 9.226 +HETATM 4478 H 2 B 185 14.787 38.101 7.879 +HETATM 4479 H 2 B 185 15.243 37.394 11.294 +HETATM 4480 H 2 B 185 13.885 37.319 12.222 +HETATM 4481 C 2 B 186 13.829 7.861 21.016 +HETATM 4482 N 2 B 186 15.209 8.223 20.754 +HETATM 4483 O 2 B 186 13.361 6.589 20.667 +HETATM 4484 N 2 B 186 12.934 8.817 21.640 +HETATM 4485 H 2 B 186 13.432 9.674 21.822 +HETATM 4486 H 2 B 186 11.980 8.909 21.952 +HETATM 4487 H 2 B 186 15.373 9.167 21.066 +HETATM 4488 H 2 B 186 16.058 7.845 20.364 +HETATM 4489 C 2 B 187 31.985 3.978 12.394 +HETATM 4490 N 2 B 187 31.291 2.876 11.756 +HETATM 4491 O 2 B 187 32.650 3.776 13.609 +HETATM 4492 N 2 B 187 31.990 5.289 11.774 +HETATM 4493 H 2 B 187 31.468 5.255 10.912 +HETATM 4494 H 2 B 187 32.341 6.223 11.918 +HETATM 4495 H 2 B 187 30.872 3.196 10.897 +HETATM 4496 H 2 B 187 31.089 1.897 11.885 +HETATM 4497 C 2 B 188 5.158 21.603 2.132 +HETATM 4498 N 2 B 188 4.674 20.247 2.303 +HETATM 4499 O 2 B 188 4.723 22.615 2.997 +HETATM 4500 N 2 B 188 6.091 21.912 1.066 +HETATM 4501 H 2 B 188 6.294 21.074 0.545 +HETATM 4502 H 2 B 188 6.604 22.686 0.673 +HETATM 4503 H 2 B 188 5.085 19.653 1.600 +HETATM 4504 H 2 B 188 4.064 19.700 2.890 +HETATM 4505 C 2 B 189 16.587 0.415 8.197 +HETATM 4506 N 2 B 189 16.757 0.879 9.560 +HETATM 4507 O 2 B 189 17.700 0.006 7.452 +HETATM 4508 N 2 B 189 15.264 0.376 7.604 +HETATM 4509 H 2 B 189 14.585 0.703 8.274 +HETATM 4510 H 2 B 189 14.796 0.131 6.745 +HETATM 4511 H 2 B 189 15.860 1.132 9.944 +HETATM 4512 H 2 B 189 17.474 1.032 10.252 +HETATM 4513 C 2 B 190 12.477 24.977 36.953 +HETATM 4514 N 2 B 190 11.222 25.282 36.293 +HETATM 4515 O 2 B 190 13.197 25.993 37.593 +HETATM 4516 N 2 B 190 12.987 23.619 36.950 +HETATM 4517 H 2 B 190 12.348 23.021 36.449 +HETATM 4518 H 2 B 190 13.767 23.074 37.282 +HETATM 4519 H 2 B 190 10.842 24.440 35.888 +HETATM 4520 H 2 B 190 10.603 26.055 36.104 +HETATM 4521 C 2 B 191 28.113 8.989 11.998 +HETATM 4522 N 2 B 191 27.224 9.118 13.136 +HETATM 4523 O 2 B 191 27.584 8.872 10.707 +HETATM 4524 N 2 B 191 29.549 8.982 12.196 +HETATM 4525 H 2 B 191 29.753 9.075 13.179 +HETATM 4526 H 2 B 191 30.412 8.915 11.679 +HETATM 4527 H 2 B 191 27.768 9.192 13.981 +HETATM 4528 H 2 B 191 26.242 9.159 13.364 +HETATM 4529 C 2 B 192 25.268 19.832 30.445 +HETATM 4530 N 2 B 192 25.847 19.452 29.171 +HETATM 4531 O 2 B 192 25.987 19.630 31.629 +HETATM 4532 N 2 B 192 23.944 20.421 30.493 +HETATM 4533 H 2 B 192 23.574 20.493 29.558 +HETATM 4534 H 2 B 192 23.270 20.782 31.150 +HETATM 4535 H 2 B 192 25.199 19.666 28.430 +HETATM 4536 H 2 B 192 26.683 19.045 28.780 +HETATM 4537 C 2 B 193 22.079 1.902 4.608 +HETATM 4538 N 2 B 193 23.022 2.375 3.613 +HETATM 4539 O 2 B 193 21.785 2.692 5.725 +HETATM 4540 N 2 B 193 21.441 0.610 4.445 +HETATM 4541 H 2 B 193 21.765 0.180 3.593 +HETATM 4542 H 2 B 193 20.781 -0.002 4.900 +HETATM 4543 H 2 B 193 23.115 1.687 2.883 +HETATM 4544 H 2 B 193 23.616 3.164 3.408 +HETATM 4545 C 2 B 194 11.983 14.666 7.025 +HETATM 4546 N 2 B 194 12.978 13.856 6.348 +HETATM 4547 O 2 B 194 11.900 14.649 8.422 +HETATM 4548 N 2 B 194 11.075 15.494 6.255 +HETATM 4549 H 2 B 194 11.274 15.386 5.272 +HETATM 4550 H 2 B 194 10.311 16.141 6.374 +HETATM 4551 H 2 B 194 12.898 13.989 5.352 +HETATM 4552 H 2 B 194 13.723 13.205 6.542 +HETATM 4553 C 2 B 195 0.918 18.126 18.856 +HETATM 4554 N 2 B 195 0.825 18.002 17.414 +HETATM 4555 O 2 B 195 0.594 17.037 19.674 +HETATM 4556 N 2 B 195 1.345 19.378 19.450 +HETATM 4557 H 2 B 195 1.536 20.048 18.722 +HETATM 4558 H 2 B 195 1.515 19.801 20.349 +HETATM 4559 H 2 B 195 1.092 18.874 16.984 +HETATM 4560 H 2 B 195 0.582 17.335 16.698 +HETATM 4561 C 2 B 196 5.882 25.247 0.645 +HETATM 4562 N 2 B 196 5.307 26.523 0.263 +HETATM 4563 O 2 B 196 5.049 24.198 1.052 +HETATM 4564 N 2 B 196 7.319 25.059 0.605 +HETATM 4565 H 2 B 196 7.761 25.909 0.292 +HETATM 4566 H 2 B 196 8.024 24.360 0.786 +HETATM 4567 H 2 B 196 6.044 27.158 0.000 +HETATM 4568 H 2 B 196 4.416 26.986 0.174 +HETATM 4569 C 2 B 197 24.681 1.857 28.007 +HETATM 4570 N 2 B 197 25.230 2.996 27.296 +HETATM 4571 O 2 B 197 23.294 1.699 28.113 +HETATM 4572 N 2 B 197 25.569 0.881 28.608 +HETATM 4573 H 2 B 197 26.526 1.147 28.438 +HETATM 4574 H 2 B 197 25.549 0.025 29.141 +HETATM 4575 H 2 B 197 26.236 2.952 27.318 +HETATM 4576 H 2 B 197 24.939 3.817 26.788 +HETATM 4577 C 2 B 198 27.800 11.488 28.371 +HETATM 4578 N 2 B 198 28.464 11.042 27.161 +HETATM 4579 O 2 B 198 27.937 12.815 28.795 +HETATM 4580 N 2 B 198 26.994 10.560 29.140 +HETATM 4581 H 2 B 198 27.005 9.656 28.695 +HETATM 4582 H 2 B 198 26.426 10.518 29.972 +HETATM 4583 H 2 B 198 28.260 10.067 27.006 +HETATM 4584 H 2 B 198 29.063 11.382 26.424 +HETATM 4585 C 2 B 199 18.037 1.044 25.504 +HETATM 4586 N 2 B 199 16.926 0.323 24.913 +HETATM 4587 O 2 B 199 19.024 1.603 24.683 +HETATM 4588 N 2 B 199 18.126 1.184 26.944 +HETATM 4589 H 2 B 199 17.340 0.725 27.376 +HETATM 4590 H 2 B 199 18.713 1.588 27.658 +HETATM 4591 H 2 B 199 16.315 -0.010 25.642 +HETATM 4592 H 2 B 199 16.560 0.045 24.015 +HETATM 4593 C 2 B 200 8.431 16.167 12.361 +HETATM 4594 N 2 B 200 9.599 16.989 12.115 +HETATM 4595 O 2 B 200 7.532 15.898 11.321 +HETATM 4596 N 2 B 200 8.193 15.623 13.684 +HETATM 4597 H 2 B 200 8.932 15.913 14.305 +HETATM 4598 H 2 B 200 7.534 15.051 14.190 +HETATM 4599 H 2 B 200 10.132 17.080 12.965 +HETATM 4600 H 2 B 200 10.057 17.501 11.376 +HETATM 4601 C 2 B 201 19.069 39.987 3.415 +HETATM 4602 N 2 B 201 20.327 39.981 4.137 +HETATM 4603 O 2 B 201 19.065 40.000 2.015 +HETATM 4604 N 2 B 201 17.815 39.981 4.144 +HETATM 4605 H 2 B 201 18.001 39.972 5.134 +HETATM 4606 H 2 B 201 16.818 39.982 3.989 +HETATM 4607 H 2 B 201 20.145 39.972 5.128 +HETATM 4608 H 2 B 201 21.322 39.982 3.977 +HETATM 4609 C 2 B 202 34.102 9.863 25.732 +HETATM 4610 N 2 B 202 33.639 9.176 24.541 +HETATM 4611 O 2 B 202 35.034 10.901 25.623 +HETATM 4612 N 2 B 202 33.598 9.474 27.035 +HETATM 4613 H 2 B 202 32.941 8.717 26.929 +HETATM 4614 H 2 B 202 33.686 9.709 28.012 +HETATM 4615 H 2 B 202 32.976 8.463 24.801 +HETATM 4616 H 2 B 202 33.760 9.175 23.540 +HETATM 4617 C 2 B 203 10.214 19.667 35.644 +HETATM 4618 N 2 B 203 11.506 19.013 35.715 +HETATM 4619 O 2 B 203 9.302 19.532 36.697 +HETATM 4620 N 2 B 203 9.867 20.462 34.481 +HETATM 4621 H 2 B 203 10.633 20.451 33.826 +HETATM 4622 H 2 B 203 9.114 21.021 34.110 +HETATM 4623 H 2 B 203 12.032 19.215 34.879 +HETATM 4624 H 2 B 203 12.054 18.423 36.322 +HETATM 4625 C 2 B 204 19.095 16.901 3.740 +HETATM 4626 N 2 B 204 19.933 17.798 4.512 +HETATM 4627 O 2 B 204 18.596 17.306 2.496 +HETATM 4628 N 2 B 204 18.773 15.584 4.256 +HETATM 4629 H 2 B 204 19.211 15.460 5.155 +HETATM 4630 H 2 B 204 18.257 14.752 4.015 +HETATM 4631 H 2 B 204 20.201 17.349 5.374 +HETATM 4632 H 2 B 204 20.337 18.721 4.474 +HETATM 4633 C 2 B 205 5.455 28.675 27.229 +HETATM 4634 N 2 B 205 6.717 28.050 27.575 +HETATM 4635 O 2 B 205 5.173 28.991 25.895 +HETATM 4636 N 2 B 205 4.485 28.972 28.265 +HETATM 4637 H 2 B 205 4.848 28.680 29.159 +HETATM 4638 H 2 B 205 3.568 29.373 28.390 +HETATM 4639 H 2 B 205 6.753 27.893 28.570 +HETATM 4640 H 2 B 205 7.570 27.720 27.151 +HETATM 4641 C 2 B 206 21.008 38.116 12.175 +HETATM 4642 N 2 B 206 22.256 38.518 12.794 +HETATM 4643 O 2 B 206 20.876 38.146 10.781 +HETATM 4644 N 2 B 206 19.896 37.681 12.999 +HETATM 4645 H 2 B 206 20.163 37.721 13.970 +HETATM 4646 H 2 B 206 18.946 37.353 12.924 +HETATM 4647 H 2 B 206 22.176 38.435 13.795 +HETATM 4648 H 2 B 206 23.177 38.854 12.556 +HETATM 4649 C 2 B 207 20.445 27.658 9.699 +HETATM 4650 N 2 B 207 19.551 26.705 10.329 +HETATM 4651 O 2 B 207 21.631 28.034 10.340 +HETATM 4652 N 2 B 207 20.110 28.221 8.405 +HETATM 4653 H 2 B 207 19.229 27.844 8.092 +HETATM 4654 H 2 B 207 20.465 28.864 7.714 +HETATM 4655 H 2 B 207 18.752 26.550 9.734 +HETATM 4656 H 2 B 207 19.462 26.147 11.164 +HETATM 4657 C 2 B 208 7.175 11.948 13.011 +HETATM 4658 N 2 B 208 5.827 12.313 12.620 +HETATM 4659 O 2 B 208 7.652 12.293 14.281 +HETATM 4660 N 2 B 208 8.028 11.227 12.086 +HETATM 4661 H 2 B 208 7.529 11.063 11.226 +HETATM 4662 H 2 B 208 8.955 10.835 12.017 +HETATM 4663 H 2 B 208 5.650 11.990 11.681 +HETATM 4664 H 2 B 208 5.007 12.782 12.974 +HETATM 4665 C 2 B 209 5.259 33.578 13.368 +HETATM 4666 N 2 B 209 5.468 34.513 12.280 +HETATM 4667 O 2 B 209 5.442 33.992 14.693 +HETATM 4668 N 2 B 209 4.859 32.213 13.085 +HETATM 4669 H 2 B 209 4.774 32.087 12.088 +HETATM 4670 H 2 B 209 4.639 31.347 13.552 +HETATM 4671 H 2 B 209 5.293 34.051 11.401 +HETATM 4672 H 2 B 209 5.729 35.472 12.109 +HETATM 4673 C 2 B 210 2.236 38.135 13.631 +HETATM 4674 N 2 B 210 0.937 37.970 13.008 +HETATM 4675 O 2 B 210 2.416 37.795 14.977 +HETATM 4676 N 2 B 210 3.350 38.652 12.859 +HETATM 4677 H 2 B 210 3.046 38.842 11.917 +HETATM 4678 H 2 B 210 4.327 38.884 12.951 +HETATM 4679 H 2 B 210 0.987 38.260 12.044 +HETATM 4680 H 2 B 210 0.000 37.661 13.219 +HETATM 4681 C 2 B 211 35.652 26.741 15.066 +HETATM 4682 N 2 B 211 34.522 27.190 15.856 +HETATM 4683 O 2 B 211 35.448 25.895 13.969 +HETATM 4684 N 2 B 211 36.994 27.169 15.411 +HETATM 4685 H 2 B 211 36.958 27.769 16.220 +HETATM 4686 H 2 B 211 37.951 27.065 15.112 +HETATM 4687 H 2 B 211 34.848 27.788 16.599 +HETATM 4688 H 2 B 211 33.519 27.104 15.909 +HETATM 4689 C 2 B 212 9.784 11.367 26.614 +HETATM 4690 N 2 B 212 10.342 11.460 27.950 +HETATM 4691 O 2 B 212 9.988 10.213 25.849 +HETATM 4692 N 2 B 212 9.014 12.470 26.072 +HETATM 4693 H 2 B 212 8.967 13.213 26.751 +HETATM 4694 H 2 B 212 8.511 12.741 25.241 +HETATM 4695 H 2 B 212 10.100 12.351 28.354 +HETATM 4696 H 2 B 212 10.892 10.930 28.608 +HETATM 4697 C 2 B 213 25.131 30.518 6.972 +HETATM 4698 N 2 B 213 25.709 31.262 8.074 +HETATM 4699 O 2 B 213 24.369 29.371 7.225 +HETATM 4700 N 2 B 213 25.343 30.961 5.607 +HETATM 4701 H 2 B 213 25.909 31.795 5.609 +HETATM 4702 H 2 B 213 25.112 30.713 4.658 +HETATM 4703 H 2 B 213 26.222 32.052 7.715 +HETATM 4704 H 2 B 213 25.769 31.252 9.081 +HETATM 4705 C 2 B 214 3.298 22.550 33.293 +HETATM 4706 N 2 B 214 3.178 22.415 34.732 +HETATM 4707 O 2 B 214 3.469 23.816 32.720 +HETATM 4708 N 2 B 214 3.242 21.373 32.447 +HETATM 4709 H 2 B 214 3.116 20.553 33.020 +HETATM 4710 H 2 B 214 3.286 21.102 31.477 +HETATM 4711 H 2 B 214 3.061 21.443 34.970 +HETATM 4712 H 2 B 214 3.171 22.971 35.574 +HETATM 4713 C 2 B 215 17.284 4.693 22.585 +HETATM 4714 N 2 B 215 16.269 4.946 23.589 +HETATM 4715 O 2 B 215 18.186 5.704 22.232 +HETATM 4716 N 2 B 215 17.365 3.394 21.946 +HETATM 4717 H 2 B 215 16.647 2.792 22.316 +HETATM 4718 H 2 B 215 17.901 2.892 21.255 +HETATM 4719 H 2 B 215 15.711 4.116 23.718 +HETATM 4720 H 2 B 215 15.936 5.674 24.201 +HETATM 4721 C 2 B 216 35.909 31.765 10.393 +HETATM 4722 N 2 B 216 35.782 32.951 9.568 +HETATM 4723 O 2 B 216 35.436 31.776 11.711 +HETATM 4724 N 2 B 216 36.525 30.569 9.854 +HETATM 4725 H 2 B 216 36.806 30.735 8.900 +HETATM 4726 H 2 B 216 36.767 29.625 10.115 +HETATM 4727 H 2 B 216 36.171 32.769 8.656 +HETATM 4728 H 2 B 216 35.435 33.897 9.602 +HETATM 4729 C 2 B 217 10.112 5.305 26.519 +HETATM 4730 N 2 B 217 10.401 6.567 25.866 +HETATM 4731 O 2 B 217 9.542 5.294 27.798 +HETATM 4732 N 2 B 217 10.414 4.055 25.849 +HETATM 4733 H 2 B 217 10.817 4.248 24.945 +HETATM 4734 H 2 B 217 10.355 3.058 25.985 +HETATM 4735 H 2 B 217 10.806 6.391 24.960 +HETATM 4736 H 2 B 217 10.333 7.562 26.016 +HETATM 4737 C 2 B 218 11.363 8.634 36.750 +HETATM 4738 N 2 B 218 11.623 9.855 36.013 +HETATM 4739 O 2 B 218 10.794 8.695 38.027 +HETATM 4740 N 2 B 218 11.691 7.349 36.163 +HETATM 4741 H 2 B 218 12.089 7.489 35.247 +HETATM 4742 H 2 B 218 11.654 6.362 36.366 +HETATM 4743 H 2 B 218 12.031 9.628 35.119 +HETATM 4744 H 2 B 218 11.533 10.856 36.097 +HETATM 4745 C 2 B 219 39.291 17.511 28.387 +HETATM 4746 N 2 B 219 38.785 16.419 27.578 +HETATM 4747 O 2 B 219 39.442 17.346 29.769 +HETATM 4748 N 2 B 219 39.642 18.773 27.764 +HETATM 4749 H 2 B 219 39.472 18.717 26.772 +HETATM 4750 H 2 B 219 39.999 19.688 27.993 +HETATM 4751 H 2 B 219 38.741 16.708 26.613 +HETATM 4752 H 2 B 219 38.462 15.467 27.659 +HETATM 4753 C 2 B 220 8.178 23.496 39.128 +HETATM 4754 N 2 B 220 8.402 24.422 38.035 +HETATM 4755 O 2 B 220 9.246 23.104 39.943 +HETATM 4756 N 2 B 220 6.847 22.976 39.377 +HETATM 4757 H 2 B 220 6.205 23.360 38.702 +HETATM 4758 H 2 B 220 6.350 22.359 40.001 +HETATM 4759 H 2 B 220 7.532 24.594 37.556 +HETATM 4760 H 2 B 220 9.139 24.951 37.594 +HETATM 4761 C 2 B 221 32.608 31.256 10.679 +HETATM 4762 N 2 B 221 33.668 30.270 10.756 +HETATM 4763 O 2 B 221 32.505 32.087 9.557 +HETATM 4764 N 2 B 221 31.653 31.381 11.764 +HETATM 4765 H 2 B 221 31.874 30.711 12.484 +HETATM 4766 H 2 B 221 30.843 31.914 12.038 +HETATM 4767 H 2 B 221 33.593 29.763 11.624 +HETATM 4768 H 2 B 221 34.456 29.922 10.230 +HETATM 4769 C 2 B 222 31.377 20.524 4.053 +HETATM 4770 N 2 B 222 31.322 19.682 2.874 +HETATM 4771 O 2 B 222 30.535 21.637 4.158 +HETATM 4772 N 2 B 222 32.305 20.213 5.124 +HETATM 4773 H 2 B 222 32.829 19.386 4.884 +HETATM 4774 H 2 B 222 32.600 20.548 6.028 +HETATM 4775 H 2 B 222 31.990 18.933 2.964 +HETATM 4776 H 2 B 222 30.838 19.597 1.993 +HETATM 4777 C 2 B 223 37.169 16.262 15.521 +HETATM 4778 N 2 B 223 38.276 16.462 16.437 +HETATM 4779 O 2 B 223 36.879 14.978 15.043 +HETATM 4780 N 2 B 223 36.362 17.392 15.101 +HETATM 4781 H 2 B 223 36.708 18.232 15.537 +HETATM 4782 H 2 B 223 35.571 17.616 14.517 +HETATM 4783 H 2 B 223 38.341 17.439 16.677 +HETATM 4784 H 2 B 223 39.002 15.949 16.913 +HETATM 4785 C 2 B 224 5.093 14.736 11.261 +HETATM 4786 N 2 B 224 3.883 13.990 10.975 +HETATM 4787 O 2 B 224 6.317 14.065 11.381 +HETATM 4788 N 2 B 224 5.037 16.176 11.423 +HETATM 4789 H 2 B 224 4.087 16.490 11.305 +HETATM 4790 H 2 B 224 5.632 16.967 11.614 +HETATM 4791 H 2 B 224 3.102 14.625 10.922 +HETATM 4792 H 2 B 224 3.563 13.048 10.810 +HETATM 4793 C 2 B 225 32.040 23.298 6.962 +HETATM 4794 N 2 B 225 31.019 23.405 7.986 +HETATM 4795 O 2 B 225 31.828 23.867 5.700 +HETATM 4796 N 2 B 225 33.280 22.600 7.243 +HETATM 4797 H 2 B 225 33.265 22.256 8.190 +HETATM 4798 H 2 B 225 34.153 22.345 6.807 +HETATM 4799 H 2 B 225 31.335 22.943 8.825 +HETATM 4800 H 2 B 225 30.099 23.788 8.140 +HETATM 4801 C 2 B 226 12.422 29.632 31.509 +HETATM 4802 N 2 B 226 13.122 28.405 31.180 +HETATM 4803 O 2 B 226 13.117 30.846 31.549 +HETATM 4804 N 2 B 226 11.001 29.601 31.796 +HETATM 4805 H 2 B 226 10.664 28.654 31.723 +HETATM 4806 H 2 B 226 10.237 30.211 32.045 +HETATM 4807 H 2 B 226 12.475 27.634 31.197 +HETATM 4808 H 2 B 226 14.042 28.068 30.941 +HETATM 4809 C 2 B 227 23.074 19.239 9.226 +HETATM 4810 N 2 B 227 22.107 20.034 9.959 +HETATM 4811 O 2 B 227 23.045 19.218 7.827 +HETATM 4812 N 2 B 227 24.070 18.466 9.943 +HETATM 4813 H 2 B 227 23.946 18.595 10.935 +HETATM 4814 H 2 B 227 24.844 17.842 9.779 +HETATM 4815 H 2 B 227 22.271 19.934 10.949 +HETATM 4816 H 2 B 227 21.326 20.654 9.809 +HETATM 4817 C 2 B 228 16.613 28.624 29.935 +HETATM 4818 N 2 B 228 16.583 29.889 29.226 +HETATM 4819 O 2 B 228 16.249 28.570 31.286 +HETATM 4820 N 2 B 228 17.020 27.415 29.245 +HETATM 4821 H 2 B 228 17.246 27.635 28.288 +HETATM 4822 H 2 B 228 17.153 26.429 29.404 +HETATM 4823 H 2 B 228 16.872 29.746 28.271 +HETATM 4824 H 2 B 228 16.368 30.863 29.370 +HETATM 4825 C 2 B 229 21.388 36.370 20.150 +HETATM 4826 N 2 B 229 21.459 35.118 20.879 +HETATM 4827 O 2 B 229 20.972 37.536 20.803 +HETATM 4828 N 2 B 229 21.746 36.414 18.746 +HETATM 4829 H 2 B 229 22.019 35.493 18.440 +HETATM 4830 H 2 B 229 21.814 37.058 17.973 +HETATM 4831 H 2 B 229 21.774 34.387 20.260 +HETATM 4832 H 2 B 229 21.299 34.735 21.797 +HETATM 4833 C 2 B 230 8.751 22.456 9.262 +HETATM 4834 N 2 B 230 9.024 22.247 7.853 +HETATM 4835 O 2 B 230 8.804 23.747 9.801 +HETATM 4836 N 2 B 230 8.425 21.327 10.112 +HETATM 4837 H 2 B 230 8.431 20.481 9.565 +HETATM 4838 H 2 B 230 8.193 21.108 11.068 +HETATM 4839 H 2 B 230 8.943 21.266 7.636 +HETATM 4840 H 2 B 230 9.268 22.757 7.017 +HETATM 4841 C 2 B 231 6.016 2.105 32.803 +HETATM 4842 N 2 B 231 6.251 3.278 33.623 +HETATM 4843 O 2 B 231 6.473 2.072 31.480 +HETATM 4844 N 2 B 231 5.306 0.966 33.353 +HETATM 4845 H 2 B 231 5.052 1.158 34.309 +HETATM 4846 H 2 B 231 4.983 0.045 33.098 +HETATM 4847 H 2 B 231 5.858 3.132 34.539 +HETATM 4848 H 2 B 231 6.677 4.191 33.581 +HETATM 4849 C 2 B 232 28.263 3.421 17.169 +HETATM 4850 N 2 B 232 26.915 3.063 17.568 +HETATM 4851 O 2 B 232 29.349 3.074 17.981 +HETATM 4852 N 2 B 232 28.486 4.140 15.929 +HETATM 4853 H 2 B 232 27.602 4.307 15.474 +HETATM 4854 H 2 B 232 29.230 4.527 15.370 +HETATM 4855 H 2 B 232 26.262 3.388 16.873 +HETATM 4856 H 2 B 232 26.414 2.598 18.308 +HETATM 4857 C 2 B 233 1.022 35.190 6.756 +HETATM 4858 N 2 B 233 2.335 35.473 6.209 +HETATM 4859 O 2 B 233 0.025 34.648 5.936 +HETATM 4860 N 2 B 233 0.742 35.467 8.152 +HETATM 4861 H 2 B 233 1.565 35.851 8.590 +HETATM 4862 H 2 B 233 -0.001 35.404 8.830 +HETATM 4863 H 2 B 233 2.924 35.856 6.932 +HETATM 4864 H 2 B 233 2.855 35.415 5.347 +HETATM 4865 C 2 B 234 35.046 35.775 1.957 +HETATM 4866 N 2 B 234 34.431 37.002 2.424 +HETATM 4867 O 2 B 234 36.326 35.421 2.399 +HETATM 4868 N 2 B 234 34.334 34.913 1.033 +HETATM 4869 H 2 B 234 33.435 35.317 0.822 +HETATM 4870 H 2 B 234 34.440 34.045 0.530 +HETATM 4871 H 2 B 234 33.517 37.100 2.009 +HETATM 4872 H 2 B 234 34.613 37.791 3.026 +HETATM 4873 C 2 B 235 9.324 31.770 0.000 +HETATM 4874 N 2 B 235 10.067 30.525 0.000 +HETATM 4875 O 2 B 235 10.007 32.993 0.000 +HETATM 4876 N 2 B 235 7.874 31.750 0.000 +HETATM 4877 H 2 B 235 7.551 30.795 0.000 +HETATM 4878 H 2 B 235 7.081 32.372 0.000 +HETATM 4879 H 2 B 235 9.423 29.749 0.000 +HETATM 4880 H 2 B 235 11.013 30.176 -0.000 +HETATM 4881 C 2 B 236 26.819 33.913 12.501 +HETATM 4882 N 2 B 236 26.228 35.042 11.809 +HETATM 4883 O 2 B 236 28.145 33.547 12.238 +HETATM 4884 N 2 B 236 26.037 33.162 13.464 +HETATM 4885 H 2 B 236 25.113 33.559 13.529 +HETATM 4886 H 2 B 236 26.111 32.376 14.091 +HETATM 4887 H 2 B 236 25.276 35.163 12.116 +HETATM 4888 H 2 B 236 26.453 35.746 11.123 +HETATM 4889 C 2 B 237 31.618 33.504 33.607 +HETATM 4890 N 2 B 237 32.150 33.012 34.864 +HETATM 4891 O 2 B 237 32.480 34.050 32.649 +HETATM 4892 N 2 B 237 30.194 33.431 33.344 +HETATM 4893 H 2 B 237 29.727 33.014 34.134 +HETATM 4894 H 2 B 237 29.515 33.659 32.634 +HETATM 4895 H 2 B 237 31.396 32.656 35.431 +HETATM 4896 H 2 B 237 33.022 32.906 35.359 +HETATM 4897 C 2 B 238 1.085 7.641 24.837 +HETATM 4898 N 2 B 238 0.800 8.808 25.649 +HETATM 4899 O 2 B 238 0.884 7.685 23.452 +HETATM 4900 N 2 B 238 1.579 6.428 25.460 +HETATM 4901 H 2 B 238 1.665 6.571 26.454 +HETATM 4902 H 2 B 238 1.866 5.489 25.229 +HETATM 4903 H 2 B 238 0.999 8.603 26.615 +HETATM 4904 H 2 B 238 0.468 9.757 25.569 +HETATM 4905 C 2 B 239 9.760 9.749 8.939 +HETATM 4906 N 2 B 239 10.597 10.225 7.854 +HETATM 4907 O 2 B 239 10.336 9.080 10.026 +HETATM 4908 N 2 B 239 8.327 9.966 8.898 +HETATM 4909 H 2 B 239 8.085 10.459 8.052 +HETATM 4910 H 2 B 239 7.491 9.788 9.433 +HETATM 4911 H 2 B 239 10.023 10.679 7.162 +HETATM 4912 H 2 B 239 11.562 10.252 7.563 +HETATM 4913 C 2 B 240 3.698 25.198 35.972 +HETATM 4914 N 2 B 240 2.606 25.121 36.923 +HETATM 4915 O 2 B 240 3.467 24.930 34.617 +HETATM 4916 N 2 B 240 5.030 25.552 36.424 +HETATM 4917 H 2 B 240 5.016 25.710 37.420 +HETATM 4918 H 2 B 240 5.965 25.693 36.075 +HETATM 4919 H 2 B 240 2.947 25.343 37.845 +HETATM 4920 H 2 B 240 1.619 24.921 36.968 +HETATM 4921 C 2 B 241 9.591 18.030 18.471 +HETATM 4922 N 2 B 241 8.214 18.090 18.921 +HETATM 4923 O 2 B 241 9.945 18.561 17.225 +HETATM 4924 N 2 B 241 10.603 17.419 19.312 +HETATM 4925 H 2 B 241 10.178 17.092 20.165 +HETATM 4926 H 2 B 241 11.590 17.213 19.327 +HETATM 4927 H 2 B 241 8.139 17.664 19.831 +HETATM 4928 H 2 B 241 7.306 18.415 18.626 +HETATM 4929 C 2 B 242 14.032 2.371 32.766 +HETATM 4930 N 2 B 242 14.571 1.044 32.542 +HETATM 4931 O 2 B 242 14.641 3.483 32.172 +HETATM 4932 N 2 B 242 12.863 2.547 33.606 +HETATM 4933 H 2 B 242 12.557 1.650 33.948 +HETATM 4934 H 2 B 242 12.254 3.268 33.961 +HETATM 4935 H 2 B 242 14.015 0.367 33.041 +HETATM 4936 H 2 B 242 15.317 0.572 32.054 +HETATM 4937 C 2 B 243 23.312 27.977 13.055 +HETATM 4938 N 2 B 243 24.128 28.870 13.854 +HETATM 4939 O 2 B 243 23.394 28.016 11.658 +HETATM 4940 N 2 B 243 22.409 27.044 13.702 +HETATM 4941 H 2 B 243 22.477 27.151 14.702 +HETATM 4942 H 2 B 243 21.737 26.325 13.485 +HETATM 4943 H 2 B 243 23.943 28.709 14.832 +HETATM 4944 H 2 B 243 24.819 29.599 13.758 +HETATM 4945 C 2 B 244 36.002 11.688 22.262 +HETATM 4946 N 2 B 244 34.767 12.187 21.688 +HETATM 4947 O 2 B 244 36.035 10.424 22.863 +HETATM 4948 N 2 B 244 37.204 12.499 22.213 +HETATM 4949 H 2 B 244 37.002 13.371 21.749 +HETATM 4950 H 2 B 244 38.173 12.481 22.488 +HETATM 4951 H 2 B 244 34.922 13.104 21.301 +HETATM 4952 H 2 B 244 33.804 11.921 21.547 +HETATM 4953 C 2 B 245 14.918 28.151 20.550 +HETATM 4954 N 2 B 245 14.914 27.156 19.495 +HETATM 4955 O 2 B 245 14.881 27.750 21.891 +HETATM 4956 N 2 B 245 14.960 29.562 20.215 +HETATM 4957 H 2 B 245 14.983 29.669 19.214 +HETATM 4958 H 2 B 245 14.974 30.471 20.651 +HETATM 4959 H 2 B 245 14.944 27.616 18.599 +HETATM 4960 H 2 B 245 14.892 26.157 19.360 +HETATM 4961 C 2 B 246 33.865 16.306 17.336 +HETATM 4962 N 2 B 246 33.009 17.058 18.234 +HETATM 4963 O 2 B 246 34.259 16.863 16.114 +HETATM 4964 N 2 B 246 34.314 14.977 17.706 +HETATM 4965 H 2 B 246 33.940 14.735 18.610 +HETATM 4966 H 2 B 246 34.875 14.214 17.359 +HETATM 4967 H 2 B 246 32.826 16.511 19.061 +HETATM 4968 H 2 B 246 32.536 17.945 18.306 +HETATM 4969 C 2 B 247 31.921 32.066 38.370 +HETATM 4970 N 2 B 247 33.067 31.452 37.727 +HETATM 4971 O 2 B 247 30.625 31.715 37.973 +HETATM 4972 N 2 B 247 32.116 33.044 39.423 +HETATM 4973 H 2 B 247 33.103 33.176 39.580 +HETATM 4974 H 2 B 247 31.594 33.635 40.050 +HETATM 4975 H 2 B 247 33.915 31.818 38.133 +HETATM 4976 H 2 B 247 33.299 30.782 37.011 +HETATM 4977 C 2 B 248 26.595 17.846 4.200 +HETATM 4978 N 2 B 248 26.628 18.911 3.216 +HETATM 4979 O 2 B 248 27.729 17.053 4.412 +HETATM 4980 N 2 B 248 25.387 17.602 4.966 +HETATM 4981 H 2 B 248 24.675 18.260 4.688 +HETATM 4982 H 2 B 248 25.022 16.995 5.683 +HETATM 4983 H 2 B 248 25.734 19.376 3.195 +HETATM 4984 H 2 B 248 27.247 19.340 2.547 +HETATM 4985 C 2 B 249 2.502 16.344 38.691 +HETATM 4986 N 2 B 249 1.636 15.195 38.513 +HETATM 4987 O 2 B 249 2.733 16.854 39.975 +HETATM 4988 N 2 B 249 3.129 16.966 37.541 +HETATM 4989 H 2 B 249 2.855 16.475 36.704 +HETATM 4990 H 2 B 249 3.747 17.725 37.299 +HETATM 4991 H 2 B 249 1.581 14.964 37.534 +HETATM 4992 H 2 B 249 1.070 14.550 39.043 +HETATM 4993 C 2 B 250 22.998 39.118 39.178 +HETATM 4994 N 2 B 250 23.374 38.211 38.111 +HETATM 4995 O 2 B 250 23.983 39.677 40.001 +HETATM 4996 N 2 B 250 21.602 39.447 39.392 +HETATM 4997 H 2 B 250 21.034 38.961 38.715 +HETATM 4998 H 2 B 250 21.009 40.000 39.992 +HETATM 4999 H 2 B 250 22.547 37.906 37.622 +HETATM 5000 H 2 B 250 24.187 37.783 37.695 +HETATM 5001 C 2 B 251 21.592 0.420 35.112 +HETATM 5002 N 2 B 251 20.283 0.393 35.735 +HETATM 5003 O 2 B 251 21.745 0.001 33.786 +HETATM 5004 N 2 B 251 22.743 0.881 35.864 +HETATM 5005 H 2 B 251 22.455 1.142 36.794 +HETATM 5006 H 2 B 251 23.736 1.028 35.767 +HETATM 5007 H 2 B 251 20.355 0.725 36.684 +HETATM 5008 H 2 B 251 19.324 0.152 35.535 +HETATM 5009 C 2 B 252 4.421 22.104 7.568 +HETATM 5010 N 2 B 252 3.081 22.515 7.193 +HETATM 5011 O 2 B 252 4.728 21.859 8.911 +HETATM 5012 N 2 B 252 5.442 21.947 6.550 +HETATM 5013 H 2 B 252 5.052 22.162 5.646 +HETATM 5014 H 2 B 252 6.413 21.694 6.445 +HETATM 5015 H 2 B 252 3.037 22.647 6.195 +HETATM 5016 H 2 B 252 2.180 22.713 7.599 +HETATM 5017 C 2 B 253 9.065 10.182 23.107 +HETATM 5018 N 2 B 253 7.886 10.230 22.263 +HETATM 5019 O 2 B 253 9.660 11.370 23.547 +HETATM 5020 N 2 B 253 9.627 8.902 23.494 +HETATM 5021 H 2 B 253 9.078 8.159 23.093 +HETATM 5022 H 2 B 253 10.384 8.509 24.032 +HETATM 5023 H 2 B 253 7.592 9.292 22.042 +HETATM 5024 H 2 B 253 7.263 10.890 21.825 +HETATM 5025 C 2 B 254 5.357 38.213 29.095 +HETATM 5026 N 2 B 254 6.423 39.184 29.251 +HETATM 5027 O 2 B 254 4.458 38.326 28.027 +HETATM 5028 N 2 B 254 5.221 37.126 30.044 +HETATM 5029 H 2 B 254 5.945 37.196 30.742 +HETATM 5030 H 2 B 254 4.644 36.322 30.239 +HETATM 5031 H 2 B 254 6.971 38.953 30.065 +HETATM 5032 H 2 B 254 6.798 40.013 28.817 +HETATM 5033 C 2 B 255 20.778 13.196 1.787 +HETATM 5034 N 2 B 255 19.971 13.999 0.889 +HETATM 5035 O 2 B 255 22.103 12.892 1.455 +HETATM 5036 N 2 B 255 20.212 12.709 3.031 +HETATM 5037 H 2 B 255 19.256 13.019 3.109 +HETATM 5038 H 2 B 255 20.456 12.164 3.843 +HETATM 5039 H 2 B 255 19.050 14.120 1.281 +HETATM 5040 H 2 B 255 20.024 14.476 0.002 +HETATM 5041 C 2 B 256 25.046 32.759 31.047 +HETATM 5042 N 2 B 256 26.327 32.175 30.698 +HETATM 5043 O 2 B 256 24.231 33.305 30.048 +HETATM 5044 N 2 B 256 24.610 32.778 32.430 +HETATM 5045 H 2 B 256 25.312 32.347 33.010 +HETATM 5046 H 2 B 256 23.837 33.078 33.004 +HETATM 5047 H 2 B 256 26.778 31.833 31.532 +HETATM 5048 H 2 B 256 26.916 31.997 29.900 +HETATM 5049 C 2 B 257 23.729 21.980 39.284 +HETATM 5050 N 2 B 257 22.489 21.717 38.580 +HETATM 5051 O 2 B 257 24.356 20.956 40.004 +HETATM 5052 N 2 B 257 24.321 23.303 39.241 +HETATM 5053 H 2 B 257 23.743 23.912 38.683 +HETATM 5054 H 2 B 257 25.117 23.818 39.584 +HETATM 5055 H 2 B 257 22.179 22.558 38.119 +HETATM 5056 H 2 B 257 21.833 20.973 38.399 +HETATM 5057 C 2 B 258 34.188 15.598 35.416 +HETATM 5058 N 2 B 258 32.937 15.093 34.884 +HETATM 5059 O 2 B 258 35.256 14.721 35.643 +HETATM 5060 N 2 B 258 34.333 17.010 35.712 +HETATM 5061 H 2 B 258 33.475 17.490 35.490 +HETATM 5062 H 2 B 258 35.007 17.672 36.066 +HETATM 5063 H 2 B 258 32.283 15.854 34.783 +HETATM 5064 H 2 B 258 32.503 14.235 34.581 +HETATM 5065 C 2 B 259 11.927 19.984 22.331 +HETATM 5066 N 2 B 259 11.330 21.206 21.828 +HETATM 5067 O 2 B 259 12.438 19.939 23.634 +HETATM 5068 N 2 B 259 11.995 18.808 21.485 +HETATM 5069 H 2 B 259 11.585 19.016 20.588 +HETATM 5070 H 2 B 259 12.317 17.853 21.494 +HETATM 5071 H 2 B 259 11.017 21.062 20.881 +HETATM 5072 H 2 B 259 11.123 22.152 22.110 +HETATM 5073 C 2 B 260 6.399 7.238 26.237 +HETATM 5074 N 2 B 260 7.274 8.361 25.959 +HETATM 5075 O 2 B 260 5.139 7.457 26.808 +HETATM 5076 N 2 B 260 6.829 5.889 25.923 +HETATM 5077 H 2 B 260 7.753 5.916 25.521 +HETATM 5078 H 2 B 260 6.511 4.934 25.972 +HETATM 5079 H 2 B 260 8.133 8.026 25.553 +HETATM 5080 H 2 B 260 7.309 9.366 26.038 +HETATM 5081 C 2 B 261 24.870 20.047 16.602 +HETATM 5082 N 2 B 261 24.505 19.538 17.910 +HETATM 5083 O 2 B 261 25.377 19.178 15.629 +HETATM 5084 N 2 B 261 24.709 21.457 16.302 +HETATM 5085 H 2 B 261 24.335 21.932 17.109 +HETATM 5086 H 2 B 261 24.847 22.120 15.556 +HETATM 5087 H 2 B 261 24.161 20.294 18.481 +HETATM 5088 H 2 B 261 24.481 18.679 18.438 +HETATM 5089 C 2 B 262 8.343 37.734 22.942 +HETATM 5090 N 2 B 262 8.197 37.164 24.267 +HETATM 5091 O 2 B 262 8.936 38.993 22.783 +HETATM 5092 N 2 B 262 7.877 37.002 21.781 +HETATM 5093 H 2 B 262 7.481 36.122 22.075 +HETATM 5094 H 2 B 262 7.816 37.078 20.777 +HETATM 5095 H 2 B 262 7.754 36.261 24.197 +HETATM 5096 H 2 B 262 8.390 37.369 25.235 +HETATM 5097 C 2 B 263 21.247 17.358 12.996 +HETATM 5098 N 2 B 263 22.688 17.197 12.980 +HETATM 5099 O 2 B 263 20.612 17.867 14.135 +HETATM 5100 N 2 B 263 20.463 16.991 11.832 +HETATM 5101 H 2 B 263 21.075 16.645 11.110 +HETATM 5102 H 2 B 263 19.509 16.966 11.505 +HETATM 5103 H 2 B 263 22.974 16.821 12.089 +HETATM 5104 H 2 B 263 23.499 17.336 13.562 +HETATM 5105 C 2 B 264 0.041 25.599 20.430 +HETATM 5106 N 2 B 264 0.028 26.525 21.546 +HETATM 5107 O 2 B 264 0.000 24.220 20.664 +HETATM 5108 N 2 B 264 0.095 26.103 19.071 +HETATM 5109 H 2 B 264 0.119 27.111 19.086 +HETATM 5110 H 2 B 264 0.117 25.781 18.115 +HETATM 5111 H 2 B 264 0.061 27.471 21.199 +HETATM 5112 H 2 B 264 -0.003 26.537 22.554 +HETATM 5113 C 2 B 265 1.170 14.369 34.855 +HETATM 5114 N 2 B 265 1.125 13.920 33.477 +HETATM 5115 O 2 B 265 1.896 13.640 35.805 +HETATM 5116 N 2 B 265 0.463 15.573 35.250 +HETATM 5117 H 2 B 265 -0.002 15.967 34.447 +HETATM 5118 H 2 B 265 0.283 16.146 36.059 +HETATM 5119 H 2 B 265 0.563 14.557 32.934 +HETATM 5120 H 2 B 265 1.469 13.184 32.880 +HETATM 5121 C 2 B 266 34.882 13.424 27.918 +HETATM 5122 N 2 B 266 35.148 12.980 29.273 +HETATM 5123 O 2 B 266 33.835 12.850 27.186 +HETATM 5124 N 2 B 266 35.700 14.461 27.320 +HETATM 5125 H 2 B 266 36.400 14.759 27.981 +HETATM 5126 H 2 B 266 35.802 14.984 26.464 +HETATM 5127 H 2 B 266 35.929 13.495 29.647 +HETATM 5128 H 2 B 266 34.811 12.329 29.965 +HETATM 5129 C 2 B 267 6.650 30.181 32.996 +HETATM 5130 N 2 B 267 5.285 29.836 33.342 +HETATM 5131 O 2 B 267 7.367 31.084 33.790 +HETATM 5132 N 2 B 267 7.273 29.591 31.826 +HETATM 5133 H 2 B 267 6.620 28.971 31.375 +HETATM 5134 H 2 B 267 8.141 29.596 31.314 +HETATM 5135 H 2 B 267 4.923 29.179 32.669 +HETATM 5136 H 2 B 267 4.577 30.034 34.033 +HETATM 5137 C 2 B 268 38.216 32.585 0.779 +HETATM 5138 N 2 B 268 38.285 31.466 1.698 +HETATM 5139 O 2 B 268 39.330 32.920 -0.000 +HETATM 5140 N 2 B 268 36.994 33.358 0.666 +HETATM 5141 H 2 B 268 36.300 32.982 1.293 +HETATM 5142 H 2 B 268 36.607 34.146 0.170 +HETATM 5143 H 2 B 268 37.402 31.368 2.174 +HETATM 5144 H 2 B 268 38.921 30.753 2.020 +HETATM 5145 C 2 B 269 8.904 21.678 27.761 +HETATM 5146 N 2 B 269 8.980 22.601 26.645 +HETATM 5147 O 2 B 269 9.841 21.757 28.799 +HETATM 5148 N 2 B 269 7.858 20.675 27.803 +HETATM 5149 H 2 B 269 7.277 20.761 26.984 +HETATM 5150 H 2 B 269 7.518 19.920 28.379 +HETATM 5151 H 2 B 269 8.235 22.405 25.996 +HETATM 5152 H 2 B 269 9.530 23.374 26.302 +HETATM 5153 C 2 B 270 24.320 7.964 18.263 +HETATM 5154 N 2 B 270 24.878 9.017 17.437 +HETATM 5155 O 2 B 270 23.926 6.753 17.681 +HETATM 5156 N 2 B 270 24.169 8.165 19.691 +HETATM 5157 H 2 B 270 24.500 9.085 19.938 +HETATM 5158 H 2 B 270 23.844 7.692 20.520 +HETATM 5159 H 2 B 270 25.105 9.812 18.014 +HETATM 5160 H 2 B 270 25.115 9.219 16.478 +HETATM 5161 C 2 B 271 33.789 24.042 11.158 +HETATM 5162 N 2 B 271 34.771 25.090 10.956 +HETATM 5163 O 2 B 271 33.185 23.427 10.055 +HETATM 5164 N 2 B 271 33.433 23.631 12.502 +HETATM 5165 H 2 B 271 33.959 24.173 13.170 +HETATM 5166 H 2 B 271 32.835 22.983 12.992 +HETATM 5167 H 2 B 271 35.101 25.418 11.850 +HETATM 5168 H 2 B 271 35.234 25.600 10.219 +HETATM 5169 C 2 B 272 13.292 16.505 23.848 +HETATM 5170 N 2 B 272 14.487 16.647 23.040 +HETATM 5171 O 2 B 272 12.270 17.459 23.761 +HETATM 5172 N 2 B 272 13.154 15.376 24.747 +HETATM 5173 H 2 B 272 13.975 14.794 24.684 +HETATM 5174 H 2 B 272 12.511 14.978 25.415 +HETATM 5175 H 2 B 272 15.112 15.879 23.227 +HETATM 5176 H 2 B 272 14.901 17.258 22.353 +HETATM 5177 C 2 B 273 30.630 15.487 15.820 +HETATM 5178 N 2 B 273 30.878 16.666 16.627 +HETATM 5179 O 2 B 273 29.424 14.788 15.952 +HETATM 5180 N 2 B 273 31.632 15.031 14.875 +HETATM 5181 H 2 B 273 32.430 15.646 14.910 +HETATM 5182 H 2 B 273 31.796 14.305 14.196 +HETATM 5183 H 2 B 273 31.787 17.041 16.405 +HETATM 5184 H 2 B 273 30.443 17.236 17.337 +HETATM 5185 C 2 B 274 7.619 13.654 31.536 +HETATM 5186 N 2 B 274 6.237 13.229 31.656 +HETATM 5187 O 2 B 274 8.503 12.937 30.721 +HETATM 5188 N 2 B 274 8.084 14.822 32.259 +HETATM 5189 H 2 B 274 7.323 15.213 32.791 +HETATM 5190 H 2 B 274 8.915 15.373 32.406 +HETATM 5191 H 2 B 274 5.747 13.854 32.277 +HETATM 5192 H 2 B 274 5.604 12.517 31.326 +HETATM 5193 C 2 B 275 12.422 25.686 7.895 +HETATM 5194 N 2 B 275 12.925 26.762 8.728 +HETATM 5195 O 2 B 275 11.087 25.282 8.006 +HETATM 5196 N 2 B 275 13.303 25.030 6.949 +HETATM 5197 H 2 B 275 14.221 25.443 7.000 +HETATM 5198 H 2 B 275 13.303 24.297 6.255 +HETATM 5199 H 2 B 275 13.898 26.922 8.519 +HETATM 5200 H 2 B 275 12.626 27.404 9.446 +HETATM 5201 C 2 B 276 11.828 0.454 29.415 +HETATM 5202 N 2 B 276 10.692 0.981 30.147 +HETATM 5203 O 2 B 276 11.688 0.097 28.068 +HETATM 5204 N 2 B 276 13.109 0.299 30.077 +HETATM 5205 H 2 B 276 13.031 0.602 31.035 +HETATM 5206 H 2 B 276 14.051 -0.012 29.898 +HETATM 5207 H 2 B 276 10.968 1.184 31.095 +HETATM 5208 H 2 B 276 9.718 1.211 30.024 +HETATM 5209 C 2 B 277 29.505 6.919 19.091 +HETATM 5210 N 2 B 277 30.549 7.674 18.426 +HETATM 5211 O 2 B 277 29.577 6.690 20.470 +HETATM 5212 N 2 B 277 28.387 6.400 18.327 +HETATM 5213 H 2 B 277 28.495 6.656 17.358 +HETATM 5214 H 2 B 277 27.538 5.869 18.443 +HETATM 5215 H 2 B 277 30.340 7.743 17.442 +HETATM 5216 H 2 B 277 31.415 8.154 18.620 +HETATM 5217 C 2 B 278 15.191 8.031 17.632 +HETATM 5218 N 2 B 278 14.551 6.733 17.718 +HETATM 5219 O 2 B 278 16.256 8.228 16.746 +HETATM 5220 N 2 B 278 14.728 9.125 18.464 +HETATM 5221 H 2 B 278 13.961 8.810 19.037 +HETATM 5222 H 2 B 278 14.917 10.095 18.660 +HETATM 5223 H 2 B 278 13.810 6.768 18.401 +HETATM 5224 H 2 B 278 14.600 5.806 17.323 +HETATM 5225 C 2 B 279 22.403 32.044 37.108 +HETATM 5226 N 2 B 279 23.395 33.074 37.343 +HETATM 5227 O 2 B 279 22.631 30.737 37.556 +HETATM 5228 N 2 B 279 21.174 32.366 36.409 +HETATM 5229 H 2 B 279 21.175 33.343 36.160 +HETATM 5230 H 2 B 279 20.318 31.939 36.089 +HETATM 5231 H 2 B 279 23.071 33.947 36.957 +HETATM 5232 H 2 B 279 24.302 33.209 37.764 +HETATM 5233 C 2 B 280 19.211 16.076 23.371 +HETATM 5234 N 2 B 280 19.522 14.930 24.205 +HETATM 5235 O 2 B 280 19.151 15.933 21.980 +HETATM 5236 N 2 B 280 18.963 17.369 23.979 +HETATM 5237 H 2 B 280 19.047 17.291 24.980 +HETATM 5238 H 2 B 280 18.735 18.320 23.733 +HETATM 5239 H 2 B 280 19.523 15.210 25.173 +HETATM 5240 H 2 B 280 19.736 13.947 24.139 +HETATM 5241 C 2 B 281 4.252 4.114 29.399 +HETATM 5242 N 2 B 281 4.498 4.142 30.828 +HETATM 5243 O 2 B 281 5.182 3.518 28.540 +HETATM 5244 N 2 B 281 3.042 4.704 28.860 +HETATM 5245 H 2 B 281 2.490 5.085 29.612 +HETATM 5246 H 2 B 281 2.568 4.860 27.983 +HETATM 5247 H 2 B 281 3.733 4.605 31.292 +HETATM 5248 H 2 B 281 5.180 3.852 31.512 +HETATM 5249 C 2 B 282 8.249 38.634 7.933 +HETATM 5250 N 2 B 282 9.010 39.355 6.931 +HETATM 5251 O 2 B 282 6.858 38.776 7.992 +HETATM 5252 N 2 B 282 8.930 37.765 8.874 +HETATM 5253 H 2 B 282 9.921 37.781 8.690 +HETATM 5254 H 2 B 282 8.742 37.151 9.651 +HETATM 5255 H 2 B 282 9.989 39.138 7.031 +HETATM 5256 H 2 B 282 8.886 40.001 6.167 +HETATM 5257 C 2 B 283 22.568 1.034 12.188 +HETATM 5258 N 2 B 283 23.087 2.377 12.015 +HETATM 5259 O 2 B 283 23.418 0.003 12.606 +HETATM 5260 N 2 B 283 21.168 0.758 11.929 +HETATM 5261 H 2 B 283 20.707 1.607 11.639 +HETATM 5262 H 2 B 283 20.503 0.001 11.941 +HETATM 5263 H 2 B 283 22.345 2.988 11.713 +HETATM 5264 H 2 B 283 23.944 2.903 12.096 +HETATM 5265 C 2 B 284 16.452 17.310 14.592 +HETATM 5266 N 2 B 284 17.127 17.057 13.334 +HETATM 5267 O 2 B 284 16.552 18.568 15.199 +HETATM 5268 N 2 B 284 15.673 16.261 15.221 +HETATM 5269 H 2 B 284 15.708 15.430 14.653 +HETATM 5270 H 2 B 284 15.107 16.087 16.038 +HETATM 5271 H 2 B 284 16.950 16.109 13.042 +HETATM 5272 H 2 B 284 17.715 17.514 12.654 +HETATM 5273 C 2 B 285 12.889 36.079 29.663 +HETATM 5274 N 2 B 285 11.523 35.860 29.227 +HETATM 5275 O 2 B 285 13.515 35.145 30.497 +HETATM 5276 N 2 B 285 13.606 37.265 29.235 +HETATM 5277 H 2 B 285 13.010 37.823 28.644 +HETATM 5278 H 2 B 285 14.502 37.717 29.332 +HETATM 5279 H 2 B 285 11.232 36.624 28.638 +HETATM 5280 H 2 B 285 10.768 35.199 29.318 +HETATM 5281 C 2 B 286 26.586 18.760 24.441 +HETATM 5282 N 2 B 286 25.469 18.260 23.663 +HETATM 5283 O 2 B 286 27.845 18.906 23.845 +HETATM 5284 N 2 B 286 26.400 19.108 25.836 +HETATM 5285 H 2 B 286 25.441 18.943 26.099 +HETATM 5286 H 2 B 286 26.910 19.461 26.631 +HETATM 5287 H 2 B 286 24.647 18.219 24.244 +HETATM 5288 H 2 B 286 25.242 17.940 22.734 +HETATM 5289 C 2 B 287 13.350 33.994 1.719 +HETATM 5290 N 2 B 287 13.096 35.258 1.056 +HETATM 5291 O 2 B 287 12.356 33.009 1.754 +HETATM 5292 N 2 B 287 14.634 33.750 2.348 +HETATM 5293 H 2 B 287 15.225 34.558 2.229 +HETATM 5294 H 2 B 287 15.133 33.042 2.864 +HETATM 5295 H 2 B 287 13.912 35.844 1.126 +HETATM 5296 H 2 B 287 12.374 35.745 0.547 +HETATM 5297 C 2 B 288 5.432 10.449 24.586 +HETATM 5298 N 2 B 288 5.499 9.188 23.874 +HETATM 5299 O 2 B 288 5.402 10.462 25.986 +HETATM 5300 N 2 B 288 5.397 11.697 23.849 +HETATM 5301 H 2 B 288 5.426 11.505 22.860 +HETATM 5302 H 2 B 288 5.353 12.694 23.996 +HETATM 5303 H 2 B 288 5.513 9.363 22.881 +HETATM 5304 H 2 B 288 5.537 8.194 24.041 +HETATM 5305 C 2 B 289 2.710 19.092 34.963 +HETATM 5306 N 2 B 289 3.884 18.659 34.230 +HETATM 5307 O 2 B 289 2.824 19.467 36.307 +HETATM 5308 N 2 B 289 1.419 19.137 34.305 +HETATM 5309 H 2 B 289 1.519 18.837 33.348 +HETATM 5310 H 2 B 289 0.454 19.369 34.485 +HETATM 5311 H 2 B 289 3.623 18.428 33.284 +HETATM 5312 H 2 B 289 4.874 18.511 34.351 +HETATM 5313 C 2 B 290 22.825 8.089 23.918 +HETATM 5314 N 2 B 290 23.805 9.037 24.413 +HETATM 5315 O 2 B 290 22.724 7.840 22.544 +HETATM 5316 N 2 B 290 21.949 7.400 24.846 +HETATM 5317 H 2 B 290 22.156 7.696 25.787 +HETATM 5318 H 2 B 290 21.202 6.723 24.864 +HETATM 5319 H 2 B 290 23.740 9.093 25.418 +HETATM 5320 H 2 B 290 24.529 9.658 24.088 +HETATM 5321 C 2 B 291 7.603 11.174 33.462 +HETATM 5322 N 2 B 291 7.686 10.422 34.700 +HETATM 5323 O 2 B 291 8.021 12.509 33.425 +HETATM 5324 N 2 B 291 7.087 10.541 32.263 +HETATM 5325 H 2 B 291 6.836 9.587 32.467 +HETATM 5326 H 2 B 291 6.897 10.739 31.292 +HETATM 5327 H 2 B 291 7.346 9.485 34.547 +HETATM 5328 H 2 B 291 7.970 10.525 35.662 +HETATM 5329 C 2 B 292 10.294 27.455 28.175 +HETATM 5330 N 2 B 292 11.655 27.045 28.460 +HETATM 5331 O 2 B 292 9.465 26.639 27.396 +HETATM 5332 N 2 B 292 9.791 28.711 28.698 +HETATM 5333 H 2 B 292 10.514 29.166 29.232 +HETATM 5334 H 2 B 292 8.958 29.280 28.705 +HETATM 5335 H 2 B 292 12.105 27.744 29.029 +HETATM 5336 H 2 B 292 12.302 26.293 28.278 +HETATM 5337 C 2 B 293 20.979 5.093 6.327 +HETATM 5338 N 2 B 293 22.208 5.849 6.480 +HETATM 5339 O 2 B 293 20.677 4.489 5.101 +HETATM 5340 N 2 B 293 20.064 4.963 7.444 +HETATM 5341 H 2 B 293 20.435 5.455 8.242 +HETATM 5342 H 2 B 293 19.180 4.544 7.689 +HETATM 5343 H 2 B 293 22.265 6.211 7.418 +HETATM 5344 H 2 B 293 23.024 6.132 5.960 +HETATM 5345 C 2 B 294 21.835 4.709 27.478 +HETATM 5346 N 2 B 294 20.895 3.604 27.489 +HETATM 5347 O 2 B 294 21.792 5.673 28.492 +HETATM 5348 N 2 B 294 22.818 4.815 26.418 +HETATM 5349 H 2 B 294 22.707 4.044 25.778 +HETATM 5350 H 2 B 294 23.575 5.403 26.106 +HETATM 5351 H 2 B 294 21.066 3.010 26.693 +HETATM 5352 H 2 B 294 20.128 3.232 28.027 +HETATM 5353 C 2 B 295 27.343 29.734 21.735 +HETATM 5354 N 2 B 295 27.693 28.625 20.869 +HETATM 5355 O 2 B 295 27.691 29.701 23.091 +HETATM 5356 N 2 B 295 26.631 30.878 21.197 +HETATM 5357 H 2 B 295 26.462 30.736 20.214 +HETATM 5358 H 2 B 295 26.249 31.767 21.479 +HETATM 5359 H 2 B 295 27.368 28.813 19.933 +HETATM 5360 H 2 B 295 28.153 27.728 20.891 +HETATM 5361 C 2 B 296 36.272 18.780 23.612 +HETATM 5362 N 2 B 296 37.340 17.846 23.911 +HETATM 5363 O 2 B 296 36.439 19.734 22.601 +HETATM 5364 N 2 B 296 35.030 18.726 24.359 +HETATM 5365 H 2 B 296 35.081 17.987 25.042 +HETATM 5366 H 2 B 296 34.133 19.182 24.424 +HETATM 5367 H 2 B 296 37.052 17.235 24.660 +HETATM 5368 H 2 B 296 38.275 17.604 23.620 +HETATM 5369 C 2 B 297 23.257 8.638 32.051 +HETATM 5370 N 2 B 297 24.558 9.270 32.151 +HETATM 5371 O 2 B 297 22.849 8.063 30.842 +HETATM 5372 N 2 B 297 22.378 8.601 33.204 +HETATM 5373 H 2 B 297 22.826 9.057 33.983 +HETATM 5374 H 2 B 297 21.467 8.272 33.486 +HETATM 5375 H 2 B 297 24.687 9.628 33.085 +HETATM 5376 H 2 B 297 25.377 9.470 31.598 +HETATM 5377 C 2 B 298 30.748 26.991 17.098 +HETATM 5378 N 2 B 298 30.467 25.830 16.274 +HETATM 5379 O 2 B 298 31.604 27.993 16.626 +HETATM 5380 N 2 B 298 30.143 27.113 18.410 +HETATM 5381 H 2 B 298 29.562 26.309 18.588 +HETATM 5382 H 2 B 298 30.111 27.733 19.204 +HETATM 5383 H 2 B 298 29.838 25.215 16.765 +HETATM 5384 H 2 B 298 30.691 25.434 15.375 +HETATM 5385 C 2 B 299 21.366 26.820 6.862 +HETATM 5386 N 2 B 299 20.310 27.414 6.064 +HETATM 5387 O 2 B 299 21.119 25.649 7.588 +HETATM 5388 N 2 B 299 22.677 27.438 6.907 +HETATM 5389 H 2 B 299 22.678 28.266 6.331 +HETATM 5390 H 2 B 299 23.587 27.317 7.322 +HETATM 5391 H 2 B 299 20.658 28.245 5.612 +HETATM 5392 H 2 B 299 19.344 27.273 5.812 +HETATM 5393 C 2 B 300 34.602 37.474 20.876 +HETATM 5394 N 2 B 300 34.805 38.486 19.857 +HETATM 5395 O 2 B 300 35.658 36.631 21.244 +HETATM 5396 N 2 B 300 33.307 37.335 21.513 +HETATM 5397 H 2 B 300 32.670 38.016 21.130 +HETATM 5398 H 2 B 300 32.831 36.784 22.210 +HETATM 5399 H 2 B 300 33.948 38.998 19.717 +HETATM 5400 H 2 B 300 35.517 38.848 19.242 +HETATM 5401 C 2 B 301 33.416 11.960 10.966 +HETATM 5402 N 2 B 301 33.132 10.704 11.634 +HETATM 5403 O 2 B 301 33.229 12.075 9.584 +HETATM 5404 N 2 B 301 33.894 13.096 11.730 +HETATM 5405 H 2 B 301 33.971 12.840 12.702 +HETATM 5406 H 2 B 301 34.175 14.058 11.613 +HETATM 5407 H 2 B 301 33.321 10.798 12.620 +HETATM 5408 H 2 B 301 32.809 9.769 11.441 +HETATM 5409 C 2 B 302 31.136 35.314 12.370 +HETATM 5410 N 2 B 302 32.231 34.379 12.198 +HETATM 5411 O 2 B 302 29.833 34.937 12.024 +HETATM 5412 N 2 B 302 31.391 36.639 12.901 +HETATM 5413 H 2 B 302 32.375 36.740 13.094 +HETATM 5414 H 2 B 302 30.912 37.493 13.141 +HETATM 5415 H 2 B 302 33.092 34.811 12.494 +HETATM 5416 H 2 B 302 32.418 33.440 11.880 +HETATM 5417 C 2 B 303 30.618 6.854 28.126 +HETATM 5418 N 2 B 303 30.255 8.251 27.990 +HETATM 5419 O 2 B 303 31.237 6.402 29.297 +HETATM 5420 N 2 B 303 30.339 5.924 27.048 +HETATM 5421 H 2 B 303 29.895 6.414 26.288 +HETATM 5422 H 2 B 303 30.442 4.951 26.806 +HETATM 5423 H 2 B 303 29.823 8.400 27.092 +HETATM 5424 H 2 B 303 30.291 9.123 28.495 +HETATM 5425 C 2 B 304 32.282 14.714 23.255 +HETATM 5426 N 2 B 304 32.708 15.124 21.931 +HETATM 5427 O 2 B 304 32.845 13.579 23.852 +HETATM 5428 N 2 B 304 31.273 15.480 23.962 +HETATM 5429 H 2 B 304 30.980 16.257 23.391 +HETATM 5430 H 2 B 304 30.768 15.494 24.834 +HETATM 5431 H 2 B 304 32.204 15.953 21.657 +HETATM 5432 H 2 B 304 33.339 14.855 21.192 +HETATM 5433 C 2 B 305 3.759 24.313 10.937 +HETATM 5434 N 2 B 305 3.647 25.513 10.130 +HETATM 5435 O 2 B 305 4.882 23.488 10.812 +HETATM 5436 N 2 B 305 2.707 23.969 11.875 +HETATM 5437 H 2 B 305 1.981 24.667 11.836 +HETATM 5438 H 2 B 305 2.461 23.264 12.552 +HETATM 5439 H 2 B 305 2.783 25.984 10.347 +HETATM 5440 H 2 B 305 4.145 26.033 9.424 +HETATM 5441 C 2 B 306 7.722 19.120 32.671 +HETATM 5442 N 2 B 306 8.221 20.168 31.802 +HETATM 5443 O 2 B 306 8.166 19.039 33.997 +HETATM 5444 N 2 B 306 6.762 18.156 32.168 +HETATM 5445 H 2 B 306 6.554 18.361 31.204 +HETATM 5446 H 2 B 306 6.234 17.349 32.462 +HETATM 5447 H 2 B 306 7.799 20.078 30.891 +HETATM 5448 H 2 B 306 8.849 20.956 31.806 +HETATM 5449 C 2 B 307 15.884 26.781 7.532 +HETATM 5450 N 2 B 307 15.999 27.526 8.771 +HETATM 5451 O 2 B 307 16.461 25.511 7.423 +HETATM 5452 N 2 B 307 15.172 27.353 6.405 +HETATM 5453 H 2 B 307 14.824 28.265 6.655 +HETATM 5454 H 2 B 307 14.909 27.142 5.455 +HETATM 5455 H 2 B 307 15.529 28.413 8.674 +HETATM 5456 H 2 B 307 16.391 27.452 9.697 +HETATM 5457 C 2 B 308 27.835 37.129 16.876 +HETATM 5458 N 2 B 308 26.542 36.540 17.168 +HETATM 5459 O 2 B 308 28.922 36.886 17.723 +HETATM 5460 N 2 B 308 28.001 37.970 15.706 +HETATM 5461 H 2 B 308 27.124 38.037 15.213 +HETATM 5462 H 2 B 308 28.701 38.510 15.221 +HETATM 5463 H 2 B 308 25.879 36.817 16.462 +HETATM 5464 H 2 B 308 26.086 35.946 17.843 +HETATM 5465 C 2 B 309 2.972 24.245 26.373 +HETATM 5466 N 2 B 309 1.989 24.797 25.460 +HETATM 5467 O 2 B 309 2.562 23.699 27.596 +HETATM 5468 N 2 B 309 4.378 24.257 26.020 +HETATM 5469 H 2 B 309 4.493 24.682 25.113 +HETATM 5470 H 2 B 309 5.279 23.982 26.378 +HETATM 5471 H 2 B 309 2.454 25.143 24.636 +HETATM 5472 H 2 B 309 0.996 24.950 25.375 +HETATM 5473 C 2 B 310 6.576 25.327 33.497 +HETATM 5474 N 2 B 310 6.538 25.383 32.049 +HETATM 5475 O 2 B 310 5.599 24.607 34.195 +HETATM 5476 N 2 B 310 7.625 26.018 34.223 +HETATM 5477 H 2 B 310 8.236 26.481 33.569 +HETATM 5478 H 2 B 310 7.946 26.189 35.163 +HETATM 5479 H 2 B 310 7.309 25.939 31.714 +HETATM 5480 H 2 B 310 5.998 25.050 31.265 +HETATM 5481 C 2 B 311 15.192 17.855 27.454 +HETATM 5482 N 2 B 311 14.488 16.881 26.642 +HETATM 5483 O 2 B 311 15.149 17.764 28.850 +HETATM 5484 N 2 B 311 15.941 18.922 26.819 +HETATM 5485 H 2 B 311 15.865 18.837 25.818 +HETATM 5486 H 2 B 311 16.513 19.721 27.046 +HETATM 5487 H 2 B 311 14.625 17.095 25.666 +HETATM 5488 H 2 B 311 13.906 16.062 26.728 +HETATM 5489 C 2 B 312 17.961 14.604 35.396 +HETATM 5490 N 2 B 312 17.051 15.718 35.578 +HETATM 5491 O 2 B 312 17.459 13.303 35.279 +HETATM 5492 N 2 B 312 19.391 14.839 35.335 +HETATM 5493 H 2 B 312 19.575 15.824 35.436 +HETATM 5494 H 2 B 312 20.263 14.344 35.225 +HETATM 5495 H 2 B 312 17.577 16.576 35.643 +HETATM 5496 H 2 B 312 16.067 15.921 35.662 +HETATM 5497 C 2 B 313 19.304 33.060 14.216 +HETATM 5498 N 2 B 313 20.659 32.726 13.823 +HETATM 5499 O 2 B 313 18.267 32.144 14.005 +HETATM 5500 N 2 B 313 19.022 34.344 14.829 +HETATM 5501 H 2 B 313 19.876 34.875 14.906 +HETATM 5502 H 2 B 313 18.257 34.883 15.205 +HETATM 5503 H 2 B 313 21.273 33.493 14.046 +HETATM 5504 H 2 B 313 21.191 31.982 13.400 +HETATM 5505 C 2 B 314 0.094 25.856 35.237 +HETATM 5506 N 2 B 314 0.079 24.413 35.379 +HETATM 5507 O 2 B 314 0.000 26.673 36.370 +HETATM 5508 N 2 B 314 0.207 26.454 33.920 +HETATM 5509 H 2 B 314 0.264 25.727 33.225 +HETATM 5510 H 2 B 314 0.247 27.355 33.469 +HETATM 5511 H 2 B 314 0.156 23.985 34.470 +HETATM 5512 H 2 B 314 0.018 23.696 36.085 +HETATM 5513 C 2 B 315 33.911 27.159 23.387 +HETATM 5514 N 2 B 315 35.339 27.294 23.602 +HETATM 5515 O 2 B 315 33.121 28.299 23.196 +HETATM 5516 N 2 B 315 33.301 25.843 23.369 +HETATM 5517 H 2 B 315 34.010 25.143 23.521 +HETATM 5518 H 2 B 315 32.405 25.396 23.255 +HETATM 5519 H 2 B 315 35.749 26.381 23.720 +HETATM 5520 H 2 B 315 36.058 27.998 23.673 +HETATM 5521 C 2 B 316 19.128 34.594 2.201 +HETATM 5522 N 2 B 316 18.032 34.286 1.304 +HETATM 5523 O 2 B 316 19.020 34.300 3.566 +HETATM 5524 N 2 B 316 20.337 35.206 1.686 +HETATM 5525 H 2 B 316 20.246 35.347 0.692 +HETATM 5526 H 2 B 316 21.240 35.538 1.990 +HETATM 5527 H 2 B 316 18.277 34.561 0.366 +HETATM 5528 H 2 B 316 17.105 33.888 1.305 +HETATM 5529 C 2 B 317 26.239 31.480 17.184 +HETATM 5530 N 2 B 317 25.488 30.458 16.481 +HETATM 5531 O 2 B 317 27.628 31.360 17.317 +HETATM 5532 N 2 B 317 25.553 32.625 17.750 +HETATM 5533 H 2 B 317 24.565 32.551 17.563 +HETATM 5534 H 2 B 317 25.734 33.471 18.269 +HETATM 5535 H 2 B 317 24.510 30.702 16.479 +HETATM 5536 H 2 B 317 25.618 29.586 15.992 +HETATM 5537 C 2 B 318 27.030 9.120 7.809 +HETATM 5538 N 2 B 318 27.127 7.775 8.345 +HETATM 5539 O 2 B 318 27.260 10.222 8.641 +HETATM 5540 N 2 B 318 26.696 9.322 6.413 +HETATM 5541 H 2 B 318 26.564 8.428 5.966 +HETATM 5542 H 2 B 318 26.550 10.059 5.740 +HETATM 5543 H 2 B 318 26.932 7.108 7.615 +HETATM 5544 H 2 B 318 27.324 7.286 9.204 +HETATM 5545 C 2 B 319 5.648 17.454 26.096 +HETATM 5546 N 2 B 319 6.877 18.094 26.524 +HETATM 5547 O 2 B 319 5.140 16.364 26.813 +HETATM 5548 N 2 B 319 4.945 17.944 24.926 +HETATM 5549 H 2 B 319 5.446 18.727 24.536 +HETATM 5550 H 2 B 319 4.122 17.762 24.373 +HETATM 5551 H 2 B 319 7.095 18.855 25.900 +HETATM 5552 H 2 B 319 7.587 18.031 27.238 +HETATM 5553 C 2 B 320 2.230 23.287 39.019 +HETATM 5554 N 2 B 320 0.878 23.317 38.495 +HETATM 5555 O 2 B 320 2.634 24.233 39.969 +HETATM 5556 N 2 B 320 3.164 22.278 38.558 +HETATM 5557 H 2 B 320 2.711 21.685 37.881 +HETATM 5558 H 2 B 320 4.116 21.972 38.689 +HETATM 5559 H 2 B 320 0.759 22.571 37.827 +HETATM 5560 H 2 B 320 0.016 23.835 38.577 +HETATM 5561 C 2 B 321 37.983 22.787 33.952 +HETATM 5562 N 2 B 321 37.676 21.561 34.663 +HETATM 5563 O 2 B 321 37.934 22.815 32.553 +HETATM 5564 N 2 B 321 38.341 23.983 34.689 +HETATM 5565 H 2 B 321 38.327 23.786 35.677 +HETATM 5566 H 2 B 321 38.599 24.947 34.543 +HETATM 5567 H 2 B 321 37.759 21.718 35.655 +HETATM 5568 H 2 B 321 37.406 20.604 34.496 +HETATM 5569 C 2 B 322 24.349 7.021 11.048 +HETATM 5570 N 2 B 322 24.786 8.403 11.085 +HETATM 5571 O 2 B 322 23.618 6.489 12.117 +HETATM 5572 N 2 B 322 24.669 6.189 9.904 +HETATM 5573 H 2 B 322 25.195 6.728 9.234 +HETATM 5574 H 2 B 322 24.540 5.252 9.555 +HETATM 5575 H 2 B 322 25.295 8.617 10.242 +HETATM 5576 H 2 B 322 24.751 9.221 11.674 +HETATM 5577 C 2 B 323 8.220 32.000 13.036 +HETATM 5578 N 2 B 323 8.819 32.787 11.975 +HETATM 5579 O 2 B 323 7.015 31.324 12.810 +HETATM 5580 N 2 B 323 8.868 31.915 14.330 +HETATM 5581 H 2 B 323 9.717 32.457 14.317 +HETATM 5582 H 2 B 323 8.753 31.493 15.238 +HETATM 5583 H 2 B 323 9.676 33.202 12.307 +HETATM 5584 H 2 B 323 8.665 33.057 11.016 +HETATM 5585 C 2 B 324 39.647 29.931 31.779 +HETATM 5586 N 2 B 324 39.267 31.043 30.929 +HETATM 5587 O 2 B 324 39.983 28.698 31.209 +HETATM 5588 N 2 B 324 39.679 30.097 33.220 +HETATM 5589 H 2 B 324 39.411 31.040 33.455 +HETATM 5590 H 2 B 324 39.880 29.584 34.064 +HETATM 5591 H 2 B 324 39.059 31.847 31.500 +HETATM 5592 H 2 B 324 39.141 31.280 29.957 +HETATM 5593 C 2 B 325 38.442 39.311 30.700 +HETATM 5594 N 2 B 325 38.851 38.437 31.782 +HETATM 5595 O 2 B 325 39.407 39.967 29.927 +HETATM 5596 N 2 B 325 37.033 39.507 30.419 +HETATM 5597 H 2 B 325 36.483 38.965 31.067 +HETATM 5598 H 2 B 325 36.420 40.005 29.792 +HETATM 5599 H 2 B 325 38.035 38.051 32.230 +HETATM 5600 H 2 B 325 39.681 38.086 32.236 +HETATM 5601 C 2 B 326 20.396 33.297 27.297 +HETATM 5602 N 2 B 326 19.264 32.797 26.541 +HETATM 5603 O 2 B 326 20.346 33.324 28.695 +HETATM 5604 N 2 B 326 21.580 33.767 26.604 +HETATM 5605 H 2 B 326 21.446 33.676 25.609 +HETATM 5606 H 2 B 326 22.493 34.154 26.786 +HETATM 5607 H 2 B 326 19.469 32.849 25.555 +HETATM 5608 H 2 B 326 18.340 32.416 26.673 +HETATM 5609 C 2 B 327 29.477 18.334 5.474 +HETATM 5610 N 2 B 327 29.204 19.635 4.895 +HETATM 5611 O 2 B 327 29.303 18.129 6.848 +HETATM 5612 N 2 B 327 29.931 17.245 4.630 +HETATM 5613 H 2 B 327 30.001 17.566 3.677 +HETATM 5614 H 2 B 327 30.199 16.275 4.679 +HETATM 5615 H 2 B 327 29.381 19.605 3.903 +HETATM 5616 H 2 B 327 28.896 20.560 5.154 +HETATM 5617 C 2 B 328 17.400 13.255 25.136 +HETATM 5618 N 2 B 328 17.372 14.553 24.490 +HETATM 5619 O 2 B 328 17.372 13.168 26.533 +HETATM 5620 N 2 B 328 17.458 12.047 24.336 +HETATM 5621 H 2 B 328 17.472 12.293 23.358 +HETATM 5622 H 2 B 328 17.489 11.044 24.431 +HETATM 5623 H 2 B 328 17.398 14.431 23.490 +HETATM 5624 H 2 B 328 17.335 15.537 24.708 +HETATM 5625 C 2 B 329 32.292 18.675 10.776 +HETATM 5626 N 2 B 329 30.994 18.413 10.184 +HETATM 5627 O 2 B 329 32.393 18.959 12.143 +HETATM 5628 N 2 B 329 33.485 18.644 9.952 +HETATM 5629 H 2 B 329 33.231 18.427 9.001 +HETATM 5630 H 2 B 329 34.484 18.768 10.013 +HETATM 5631 H 2 B 329 31.105 18.229 9.199 +HETATM 5632 H 2 B 329 30.018 18.353 10.430 +HETATM 5633 C 2 B 330 26.413 27.050 22.980 +HETATM 5634 N 2 B 330 27.799 26.655 22.820 +HETATM 5635 O 2 B 330 26.099 28.268 23.594 +HETATM 5636 N 2 B 330 25.352 26.184 22.503 +HETATM 5637 H 2 B 330 25.754 25.356 22.091 +HETATM 5638 H 2 B 330 24.347 26.134 22.446 +HETATM 5639 H 2 B 330 27.842 25.758 22.362 +HETATM 5640 H 2 B 330 28.734 26.978 23.015 +HETATM 5641 C 2 B 331 18.843 7.520 10.336 +HETATM 5642 N 2 B 331 18.128 7.238 11.566 +HETATM 5643 O 2 B 331 18.167 8.087 9.249 +HETATM 5644 N 2 B 331 20.257 7.216 10.232 +HETATM 5645 H 2 B 331 20.579 6.817 11.100 +HETATM 5646 H 2 B 331 21.025 7.271 9.582 +HETATM 5647 H 2 B 331 18.762 6.836 12.238 +HETATM 5648 H 2 B 331 17.209 7.311 11.973 +HETATM 5649 C 2 B 332 9.107 11.018 16.218 +HETATM 5650 N 2 B 332 9.006 12.429 16.540 +HETATM 5651 O 2 B 332 8.060 10.148 16.544 +HETATM 5652 N 2 B 332 10.294 10.509 15.557 +HETATM 5653 H 2 B 332 10.941 11.265 15.399 +HETATM 5654 H 2 B 332 10.687 9.650 15.204 +HETATM 5655 H 2 B 332 9.841 12.904 16.237 +HETATM 5656 H 2 B 332 8.377 13.092 16.966 +HETATM 5657 C 2 B 333 26.819 13.159 8.600 +HETATM 5658 N 2 B 333 25.404 13.394 8.386 +HETATM 5659 O 2 B 333 27.490 13.826 9.631 +HETATM 5660 N 2 B 333 27.538 12.233 7.747 +HETATM 5661 H 2 B 333 26.906 11.846 7.063 +HETATM 5662 H 2 B 333 28.459 11.848 7.609 +HETATM 5663 H 2 B 333 25.085 12.836 7.609 +HETATM 5664 H 2 B 333 24.633 13.929 8.755 +HETATM 5665 C 2 B 334 34.197 39.604 5.543 +HETATM 5666 N 2 B 334 35.348 39.476 6.417 +HETATM 5667 O 2 B 334 34.372 39.981 4.206 +HETATM 5668 N 2 B 334 32.866 39.340 6.054 +HETATM 5669 H 2 B 334 32.924 39.083 7.026 +HETATM 5670 H 2 B 334 31.901 39.329 5.760 +HETATM 5671 H 2 B 334 35.042 39.199 7.336 +HETATM 5672 H 2 B 334 36.351 39.572 6.410 +HETATM 5673 C 2 B 335 37.727 5.401 22.834 +HETATM 5674 N 2 B 335 36.687 4.800 23.646 +HETATM 5675 O 2 B 335 37.936 4.956 21.523 +HETATM 5676 N 2 B 335 38.551 6.462 23.379 +HETATM 5677 H 2 B 335 38.267 6.655 24.326 +HETATM 5678 H 2 B 335 39.313 7.072 23.126 +HETATM 5679 H 2 B 335 36.676 5.236 24.555 +HETATM 5680 H 2 B 335 35.971 4.090 23.606 +HETATM 5681 C 2 B 336 9.020 3.078 34.221 +HETATM 5682 N 2 B 336 8.803 1.855 34.969 +HETATM 5683 O 2 B 336 9.097 3.039 32.823 +HETATM 5684 N 2 B 336 9.158 4.341 34.920 +HETATM 5685 H 2 B 336 9.078 4.187 35.912 +HETATM 5686 H 2 B 336 9.307 5.323 34.743 +HETATM 5687 H 2 B 336 8.775 2.065 35.955 +HETATM 5688 H 2 B 336 8.671 0.865 34.832 +HETATM 5689 C 2 B 337 3.444 15.142 32.493 +HETATM 5690 N 2 B 337 2.630 16.324 32.699 +HETATM 5691 O 2 B 337 3.938 14.846 31.217 +HETATM 5692 N 2 B 337 3.748 14.266 33.608 +HETATM 5693 H 2 B 337 3.316 14.626 34.445 +HETATM 5694 H 2 B 337 4.246 13.417 33.825 +HETATM 5695 H 2 B 337 2.362 16.382 33.669 +HETATM 5696 H 2 B 337 2.242 17.106 32.196 +HETATM 5697 C 2 B 338 14.844 14.174 9.615 +HETATM 5698 N 2 B 338 15.409 12.908 10.042 +HETATM 5699 O 2 B 338 14.060 14.235 8.457 +HETATM 5700 N 2 B 338 15.093 15.377 10.386 +HETATM 5701 H 2 B 338 15.671 15.153 11.180 +HETATM 5702 H 2 B 338 14.880 16.362 10.392 +HETATM 5703 H 2 B 338 15.941 13.046 10.887 +HETATM 5704 H 2 B 338 15.446 11.937 9.776 +HETATM 5705 C 2 B 339 20.133 38.961 26.129 +HETATM 5706 N 2 B 339 20.115 37.688 26.824 +HETATM 5707 O 2 B 339 20.876 40.030 26.645 +HETATM 5708 N 2 B 339 19.381 39.127 24.900 +HETATM 5709 H 2 B 339 18.909 38.265 24.676 +HETATM 5710 H 2 B 339 19.174 39.818 24.195 +HETATM 5711 H 2 B 339 19.536 37.037 26.318 +HETATM 5712 H 2 B 339 20.490 37.237 27.644 +HETATM 5713 C 2 B 340 7.696 20.674 4.464 +HETATM 5714 N 2 B 340 6.384 20.184 4.841 +HETATM 5715 O 2 B 340 7.844 21.470 3.322 +HETATM 5716 N 2 B 340 8.854 20.339 5.269 +HETATM 5717 H 2 B 340 8.569 19.764 6.046 +HETATM 5718 H 2 B 340 9.851 20.490 5.311 +HETATM 5719 H 2 B 340 6.460 19.632 5.681 +HETATM 5720 H 2 B 340 5.421 20.212 4.544 +HETATM 5721 C 2 B 341 29.411 8.505 15.276 +HETATM 5722 N 2 B 341 30.740 8.034 14.938 +HETATM 5723 O 2 B 341 29.191 9.867 15.517 +HETATM 5724 N 2 B 341 28.309 7.567 15.364 +HETATM 5725 H 2 B 341 28.642 6.637 15.162 +HETATM 5726 H 2 B 341 27.320 7.534 15.560 +HETATM 5727 H 2 B 341 30.717 7.036 14.799 +HETATM 5728 H 2 B 341 31.679 8.371 14.796 +HETATM 5729 C 2 B 342 37.952 29.605 35.853 +HETATM 5730 N 2 B 342 37.176 28.923 34.835 +HETATM 5731 O 2 B 342 37.460 30.777 36.440 +HETATM 5732 N 2 B 342 39.238 29.073 36.262 +HETATM 5733 H 2 B 342 39.434 28.232 35.742 +HETATM 5734 H 2 B 342 40.000 29.264 36.894 +HETATM 5735 H 2 B 342 37.675 28.105 34.524 +HETATM 5736 H 2 B 342 36.303 28.996 34.335 +HETATM 5737 C 2 B 343 15.856 16.223 6.730 +HETATM 5738 N 2 B 343 17.127 15.593 7.028 +HETATM 5739 O 2 B 343 15.296 17.133 7.635 +HETATM 5740 N 2 B 343 15.164 15.911 5.494 +HETATM 5741 H 2 B 343 15.704 15.244 4.966 +HETATM 5742 H 2 B 343 14.322 16.139 4.987 +HETATM 5743 H 2 B 343 17.380 14.973 6.275 +HETATM 5744 H 2 B 343 17.843 15.569 7.738 +HETATM 5745 C 2 B 344 14.620 29.238 35.645 +HETATM 5746 N 2 B 344 15.758 28.427 36.032 +HETATM 5747 O 2 B 344 13.320 28.787 35.898 +HETATM 5748 N 2 B 344 14.830 30.517 34.994 +HETATM 5749 H 2 B 344 15.819 30.684 34.890 +HETATM 5750 H 2 B 344 14.316 31.296 34.611 +HETATM 5751 H 2 B 344 16.611 28.899 35.777 +HETATM 5752 H 2 B 344 15.980 27.547 36.472 +HETATM 5753 C 2 B 345 18.539 19.518 12.284 +HETATM 5754 N 2 B 345 18.657 19.873 13.685 +HETATM 5755 O 2 B 345 17.280 19.502 11.670 +HETATM 5756 N 2 B 345 19.723 19.181 11.519 +HETATM 5757 H 2 B 345 20.536 19.243 12.112 +HETATM 5758 H 2 B 345 20.005 18.904 10.591 +HETATM 5759 H 2 B 345 19.626 19.834 13.961 +HETATM 5760 H 2 B 345 18.093 20.146 14.475 +HETATM 5761 C 2 B 346 13.212 1.629 37.851 +HETATM 5762 N 2 B 346 12.111 2.061 38.691 +HETATM 5763 O 2 B 346 14.454 2.267 37.944 +HETATM 5764 N 2 B 346 13.025 0.537 36.916 +HETATM 5765 H 2 B 346 12.078 0.197 36.981 +HETATM 5766 H 2 B 346 13.527 0.004 36.223 +HETATM 5767 H 2 B 346 11.298 1.498 38.495 +HETATM 5768 H 2 B 346 11.888 2.737 39.405 +HETATM 5769 C 2 B 347 7.556 19.975 39.446 +HETATM 5770 N 2 B 347 8.341 18.797 39.128 +HETATM 5771 O 2 B 347 8.181 21.223 39.554 +HETATM 5772 N 2 B 347 6.126 19.860 39.652 +HETATM 5773 H 2 B 347 5.846 18.898 39.537 +HETATM 5774 H 2 B 347 5.317 20.421 39.872 +HETATM 5775 H 2 B 347 7.736 17.991 39.090 +HETATM 5776 H 2 B 347 9.289 18.515 38.933 +HETATM 5777 C 2 B 348 26.163 32.677 0.930 +HETATM 5778 N 2 B 348 25.695 34.025 0.672 +HETATM 5779 O 2 B 348 26.980 32.029 -0.004 +HETATM 5780 N 2 B 348 25.783 32.000 2.155 +HETATM 5781 H 2 B 348 25.198 32.607 2.707 +HETATM 5782 H 2 B 348 25.909 31.124 2.638 +HETATM 5783 H 2 B 348 25.123 34.336 1.441 +HETATM 5784 H 2 B 348 25.752 34.756 -0.021 +HETATM 5785 C 2 B 349 23.150 4.279 34.226 +HETATM 5786 N 2 B 349 22.408 3.589 35.263 +HETATM 5787 O 2 B 349 22.879 4.016 32.878 +HETATM 5788 N 2 B 349 24.174 5.242 34.585 +HETATM 5789 H 2 B 349 24.237 5.307 35.589 +HETATM 5790 H 2 B 349 24.844 5.868 34.165 +HETATM 5791 H 2 B 349 22.729 3.897 36.168 +HETATM 5792 H 2 B 349 21.677 2.904 35.381 +HETATM 5793 C 2 B 350 2.525 29.724 31.681 +HETATM 5794 N 2 B 350 2.391 30.860 30.789 +HETATM 5795 O 2 B 350 2.558 29.921 33.066 +HETATM 5796 N 2 B 350 2.625 28.383 31.137 +HETATM 5797 H 2 B 350 2.584 28.425 30.130 +HETATM 5798 H 2 B 350 2.721 27.423 31.430 +HETATM 5799 H 2 B 350 2.385 30.539 29.834 +HETATM 5800 H 2 B 350 2.302 31.864 30.807 +HETATM 5801 C 2 B 351 35.688 27.489 6.598 +HETATM 5802 N 2 B 351 35.886 28.859 7.030 +HETATM 5803 O 2 B 351 36.723 26.802 5.954 +HETATM 5804 N 2 B 351 34.417 26.831 6.833 +HETATM 5805 H 2 B 351 33.791 27.467 7.303 +HETATM 5806 H 2 B 351 33.951 25.950 6.683 +HETATM 5807 H 2 B 351 35.045 29.198 7.471 +HETATM 5808 H 2 B 351 36.584 29.587 7.036 +HETATM 5809 C 2 B 352 16.310 19.093 1.191 +HETATM 5810 N 2 B 352 15.552 17.873 1.394 +HETATM 5811 O 2 B 352 16.167 19.815 -0.000 +HETATM 5812 N 2 B 352 17.216 19.564 2.220 +HETATM 5813 H 2 B 352 17.195 18.929 3.003 +HETATM 5814 H 2 B 352 17.859 20.316 2.415 +HETATM 5815 H 2 B 352 15.775 17.485 2.297 +HETATM 5816 H 2 B 352 14.877 17.284 0.932 +HETATM 5817 C 2 B 353 34.859 18.673 30.224 +HETATM 5818 N 2 B 353 34.757 17.322 29.705 +HETATM 5819 O 2 B 353 35.923 19.021 31.065 +HETATM 5820 N 2 B 353 33.860 19.663 29.871 +HETATM 5821 H 2 B 353 33.173 19.245 29.264 +HETATM 5822 H 2 B 353 33.623 20.630 30.032 +HETATM 5823 H 2 B 353 33.938 17.247 29.122 +HETATM 5824 H 2 B 353 35.232 16.433 29.733 +HETATM 5825 C 2 B 354 21.045 19.679 24.845 +HETATM 5826 N 2 B 354 21.083 19.314 26.248 +HETATM 5827 O 2 B 354 20.193 20.702 24.411 +HETATM 5828 N 2 B 354 21.889 18.986 23.891 +HETATM 5829 H 2 B 354 22.433 18.286 24.371 +HETATM 5830 H 2 B 354 22.113 18.970 22.908 +HETATM 5831 H 2 B 354 21.745 18.566 26.382 +HETATM 5832 H 2 B 354 20.668 19.558 27.134 +HETATM 5833 C 2 B 355 21.823 5.000 22.383 +HETATM 5834 N 2 B 355 20.782 4.816 23.376 +HETATM 5835 O 2 B 355 21.482 5.302 21.059 +HETATM 5836 N 2 B 355 23.217 4.870 22.761 +HETATM 5837 H 2 B 355 23.280 4.652 23.743 +HETATM 5838 H 2 B 355 24.145 4.926 22.369 +HETATM 5839 H 2 B 355 21.202 4.606 24.268 +HETATM 5840 H 2 B 355 19.779 4.828 23.471 +HETATM 5841 C 2 B 356 39.879 20.901 31.155 +HETATM 5842 N 2 B 356 39.757 19.602 31.787 +HETATM 5843 O 2 B 356 39.946 20.996 29.760 +HETATM 5844 N 2 B 356 39.930 22.101 31.967 +HETATM 5845 H 2 B 356 39.870 21.851 32.941 +HETATM 5846 H 2 B 356 40.007 23.103 31.882 +HETATM 5847 H 2 B 356 39.722 19.717 32.788 +HETATM 5848 H 2 B 356 39.696 18.621 31.560 +HETATM 5849 C 2 B 357 23.377 31.639 9.173 +HETATM 5850 N 2 B 357 24.197 32.436 10.065 +HETATM 5851 O 2 B 357 23.519 31.771 7.787 +HETATM 5852 N 2 B 357 22.409 30.707 9.717 +HETATM 5853 H 2 B 357 22.439 30.741 10.724 +HETATM 5854 H 2 B 357 21.715 30.036 9.424 +HETATM 5855 H 2 B 357 23.966 32.216 11.021 +HETATM 5856 H 2 B 357 24.923 33.136 10.047 +HETATM 5857 C 2 B 358 29.443 36.073 28.779 +HETATM 5858 N 2 B 358 30.320 34.987 28.384 +HETATM 5859 O 2 B 358 28.585 35.916 29.874 +HETATM 5860 N 2 B 358 29.454 37.320 28.039 +HETATM 5861 H 2 B 358 30.124 37.260 27.289 +HETATM 5862 H 2 B 358 29.014 38.227 28.025 +HETATM 5863 H 2 B 358 30.864 35.269 27.584 +HETATM 5864 H 2 B 358 30.567 34.045 28.644 +HETATM 5865 C 2 B 359 35.774 20.978 6.041 +HETATM 5866 N 2 B 359 35.801 19.770 5.239 +HETATM 5867 O 2 B 359 35.859 22.231 5.422 +HETATM 5868 N 2 B 359 35.660 20.888 7.484 +HETATM 5869 H 2 B 359 35.611 19.919 7.758 +HETATM 5870 H 2 B 359 35.613 21.472 8.305 +HETATM 5871 H 2 B 359 35.731 18.965 5.841 +HETATM 5872 H 2 B 359 35.867 19.468 4.279 +HETATM 5873 C 2 B 360 10.833 23.215 10.947 +HETATM 5874 N 2 B 360 10.646 24.649 11.059 +HETATM 5875 O 2 B 360 10.934 22.430 12.102 +HETATM 5876 N 2 B 360 10.914 22.595 9.639 +HETATM 5877 H 2 B 360 10.823 23.301 8.926 +HETATM 5878 H 2 B 360 11.032 21.692 9.205 +HETATM 5879 H 2 B 360 10.593 25.054 10.138 +HETATM 5880 H 2 B 360 10.550 25.375 11.752 +HETATM 5881 C 2 B 361 4.318 16.515 20.773 +HETATM 5882 N 2 B 361 3.283 15.898 19.966 +HETATM 5883 O 2 B 361 4.414 16.214 22.137 +HETATM 5884 N 2 B 361 5.253 17.444 20.168 +HETATM 5885 H 2 B 361 5.040 17.544 19.188 +HETATM 5886 H 2 B 361 6.044 18.023 20.401 +HETATM 5887 H 2 B 361 3.359 16.224 19.016 +HETATM 5888 H 2 B 361 2.513 15.251 20.039 +HETATM 5889 C 2 B 362 23.162 2.370 7.417 +HETATM 5890 N 2 B 362 22.925 2.656 8.819 +HETATM 5891 O 2 B 362 22.884 1.097 6.906 +HETATM 5892 N 2 B 362 23.686 3.403 6.544 +HETATM 5893 H 2 B 362 23.827 4.250 7.073 +HETATM 5894 H 2 B 362 23.956 3.556 5.585 +HETATM 5895 H 2 B 362 23.178 3.612 9.014 +HETATM 5896 H 2 B 362 22.592 2.217 9.663 +HETATM 5897 C 2 B 363 21.784 13.006 10.141 +HETATM 5898 N 2 B 363 22.334 14.331 9.936 +HETATM 5899 O 2 B 363 21.428 12.587 11.429 +HETATM 5900 N 2 B 363 21.601 12.113 9.013 +HETATM 5901 H 2 B 363 21.906 12.571 8.169 +HETATM 5902 H 2 B 363 21.271 11.186 8.792 +HETATM 5903 H 2 B 363 22.532 14.465 8.956 +HETATM 5904 H 2 B 363 22.585 15.164 10.446 +HETATM 5905 C 2 B 364 13.762 8.701 33.379 +HETATM 5906 N 2 B 364 12.415 8.791 32.848 +HETATM 5907 O 2 B 364 13.966 8.647 34.763 +HETATM 5908 N 2 B 364 14.896 8.668 32.477 +HETATM 5909 H 2 B 364 14.570 8.715 31.524 +HETATM 5910 H 2 B 364 15.903 8.613 32.485 +HETATM 5911 H 2 B 364 12.452 8.820 31.841 +HETATM 5912 H 2 B 364 11.454 8.834 33.151 +HETATM 5913 C 2 B 365 24.298 14.663 20.410 +HETATM 5914 N 2 B 365 25.657 14.242 20.131 +HETATM 5915 O 2 B 365 23.378 14.797 19.363 +HETATM 5916 N 2 B 365 23.891 14.946 21.773 +HETATM 5917 H 2 B 365 24.672 14.800 22.394 +HETATM 5918 H 2 B 365 23.088 15.241 22.306 +HETATM 5919 H 2 B 365 26.179 14.199 20.993 +HETATM 5920 H 2 B 365 26.255 13.977 19.363 +HETATM 5921 C 2 B 366 16.828 25.091 14.980 +HETATM 5922 N 2 B 366 16.283 26.275 14.345 +HETATM 5923 O 2 B 366 17.349 25.169 16.277 +HETATM 5924 N 2 B 366 16.833 23.825 14.271 +HETATM 5925 H 2 B 366 16.424 23.950 13.358 +HETATM 5926 H 2 B 366 17.110 22.863 14.388 +HETATM 5927 H 2 B 366 15.954 26.041 13.421 +HETATM 5928 H 2 B 366 16.123 27.255 14.519 +HETATM 5929 C 2 B 367 4.767 31.674 27.526 +HETATM 5930 N 2 B 367 4.693 31.236 26.145 +HETATM 5931 O 2 B 367 3.643 31.571 28.354 +HETATM 5932 N 2 B 367 6.005 32.219 28.049 +HETATM 5933 H 2 B 367 6.705 32.220 27.323 +HETATM 5934 H 2 B 367 6.400 32.597 28.896 +HETATM 5935 H 2 B 367 5.585 31.381 25.698 +HETATM 5936 H 2 B 367 4.047 30.835 25.483 +HETATM 5937 C 2 B 368 23.200 23.841 29.602 +HETATM 5938 N 2 B 368 24.403 23.150 30.026 +HETATM 5939 O 2 B 368 23.168 24.495 28.365 +HETATM 5940 N 2 B 368 22.031 23.854 30.460 +HETATM 5941 H 2 B 368 22.227 23.340 31.304 +HETATM 5942 H 2 B 368 21.087 24.207 30.492 +HETATM 5943 H 2 B 368 24.252 22.739 30.934 +HETATM 5944 H 2 B 368 25.340 22.945 29.716 +HETATM 5945 C 2 B 369 14.954 6.482 29.701 +HETATM 5946 N 2 B 369 15.389 5.574 28.658 +HETATM 5947 O 2 B 369 15.294 7.839 29.636 +HETATM 5948 N 2 B 369 14.165 5.985 30.813 +HETATM 5949 H 2 B 369 14.014 4.995 30.701 +HETATM 5950 H 2 B 369 13.718 6.300 31.660 +HETATM 5951 H 2 B 369 15.059 4.644 28.862 +HETATM 5952 H 2 B 369 15.913 5.563 27.796 +HETATM 5953 C 2 B 370 28.670 28.523 6.476 +HETATM 5954 N 2 B 370 27.224 28.458 6.397 +HETATM 5955 O 2 B 370 29.425 28.751 5.319 +HETATM 5956 N 2 B 370 29.335 28.353 7.753 +HETATM 5957 H 2 B 370 28.647 28.199 8.473 +HETATM 5958 H 2 B 370 30.257 28.336 8.161 +HETATM 5959 H 2 B 370 26.844 28.289 7.316 +HETATM 5960 H 2 B 370 26.471 28.526 5.730 +HETATM 5961 C 2 B 371 34.877 4.407 27.220 +HETATM 5962 N 2 B 371 35.937 4.029 28.135 +HETATM 5963 O 2 B 371 35.104 4.387 25.839 +HETATM 5964 N 2 B 371 33.582 4.806 27.736 +HETATM 5965 H 2 B 371 33.594 4.764 28.743 +HETATM 5966 H 2 B 371 32.674 5.112 27.423 +HETATM 5967 H 2 B 371 35.604 4.100 29.083 +HETATM 5968 H 2 B 371 36.897 3.719 28.138 +HETATM 5969 C 2 B 372 12.930 12.891 13.502 +HETATM 5970 N 2 B 372 13.053 11.659 14.256 +HETATM 5971 O 2 B 372 12.131 12.932 12.353 +HETATM 5972 N 2 B 372 13.635 14.082 13.937 +HETATM 5973 H 2 B 372 14.158 13.875 14.774 +HETATM 5974 H 2 B 372 13.776 15.047 13.682 +HETATM 5975 H 2 B 372 13.662 11.807 15.046 +HETATM 5976 H 2 B 372 12.733 10.703 14.253 +HETATM 5977 C 2 B 373 30.085 1.470 14.979 +HETATM 5978 N 2 B 373 31.072 0.543 14.459 +HETATM 5979 O 2 B 373 30.115 1.838 16.330 +HETATM 5980 N 2 B 373 29.067 2.014 14.102 +HETATM 5981 H 2 B 373 29.192 1.645 13.172 +HETATM 5982 H 2 B 373 28.275 2.638 14.112 +HETATM 5983 H 2 B 373 30.904 0.390 13.477 +HETATM 5984 H 2 B 373 31.870 0.002 14.752 +HETATM 5985 C 2 B 374 17.595 35.916 17.031 +HETATM 5986 N 2 B 374 16.944 34.621 17.036 +HETATM 5987 O 2 B 374 16.835 37.082 16.879 +HETATM 5988 N 2 B 374 19.035 36.005 17.184 +HETATM 5989 H 2 B 374 19.420 35.079 17.281 +HETATM 5990 H 2 B 374 19.779 36.685 17.226 +HETATM 5991 H 2 B 374 17.636 33.897 17.155 +HETATM 5992 H 2 B 374 16.030 34.203 16.961 +HETATM 5993 C 2 B 375 32.548 31.475 26.337 +HETATM 5994 N 2 B 375 33.180 31.052 25.102 +HETATM 5995 O 2 B 375 31.687 30.605 27.016 +HETATM 5996 N 2 B 375 32.808 32.800 26.868 +HETATM 5997 H 2 B 375 33.445 33.287 26.258 +HETATM 5998 H 2 B 375 32.564 33.395 27.644 +HETATM 5999 H 2 B 375 33.762 31.796 24.751 +HETATM 6000 H 2 B 375 33.231 30.261 24.479 +HETATM 6001 C 2 B 376 37.978 20.574 26.636 +HETATM 6002 N 2 B 376 38.620 20.938 25.388 +HETATM 6003 O 2 B 376 38.384 21.175 27.834 +HETATM 6004 N 2 B 376 36.914 19.588 26.644 +HETATM 6005 H 2 B 376 36.752 19.262 25.704 +HETATM 6006 H 2 B 376 36.283 19.120 27.276 +HETATM 6007 H 2 B 376 38.208 20.414 24.633 +HETATM 6008 H 2 B 376 39.342 21.541 25.025 +HETATM 6009 C 2 B 377 14.739 26.222 27.584 +HETATM 6010 N 2 B 377 14.271 25.397 28.681 +HETATM 6011 O 2 B 377 14.887 25.670 26.306 +HETATM 6012 N 2 B 377 15.055 27.619 27.811 +HETATM 6013 H 2 B 377 14.893 27.847 28.780 +HETATM 6014 H 2 B 377 15.382 28.438 27.323 +HETATM 6015 H 2 B 377 14.223 25.950 29.522 +HETATM 6016 H 2 B 377 13.976 24.454 28.882 +HETATM 6017 C 2 B 378 33.758 30.211 13.788 +HETATM 6018 N 2 B 378 32.683 29.920 14.717 +HETATM 6019 O 2 B 378 33.880 31.493 13.238 +HETATM 6020 N 2 B 378 34.707 29.175 13.428 +HETATM 6021 H 2 B 378 34.473 28.322 13.911 +HETATM 6022 H 2 B 378 35.523 29.024 12.856 +HETATM 6023 H 2 B 378 32.746 28.958 15.011 +HETATM 6024 H 2 B 378 31.895 30.359 15.166 +HETATM 6025 C 2 B 379 37.458 12.750 34.517 +HETATM 6026 N 2 B 379 38.225 13.754 35.228 +HETATM 6027 O 2 B 379 37.257 12.871 33.137 +HETATM 6028 N 2 B 379 36.899 11.621 35.235 +HETATM 6029 H 2 B 379 37.138 11.691 36.211 +HETATM 6030 H 2 B 379 36.350 10.789 35.082 +HETATM 6031 H 2 B 379 38.270 13.512 36.206 +HETATM 6032 H 2 B 379 38.728 14.613 35.071 +HETATM 6033 C 2 B 380 15.851 25.412 39.006 +HETATM 6034 N 2 B 380 15.486 26.804 38.822 +HETATM 6035 O 2 B 380 15.023 24.399 38.510 +HETATM 6036 N 2 B 380 17.075 25.070 39.706 +HETATM 6037 H 2 B 380 17.545 25.915 39.992 +HETATM 6038 H 2 B 380 17.612 24.270 40.000 +HETATM 6039 H 2 B 380 16.189 27.394 39.238 +HETATM 6040 H 2 B 380 14.763 27.377 38.416 +HETATM 6041 C 2 B 381 18.447 29.693 20.500 +HETATM 6042 N 2 B 381 18.915 28.573 19.707 +HETATM 6043 O 2 B 381 18.467 29.617 21.898 +HETATM 6044 N 2 B 381 17.959 30.892 19.846 +HETATM 6045 H 2 B 381 18.015 30.776 18.846 +HETATM 6046 H 2 B 381 17.582 31.803 20.058 +HETATM 6047 H 2 B 381 18.831 28.797 18.727 +HETATM 6048 H 2 B 381 19.297 27.645 19.808 +HETATM 6049 C 2 B 382 23.259 14.764 5.182 +HETATM 6050 N 2 B 382 22.304 14.129 4.295 +HETATM 6051 O 2 B 382 24.599 14.358 5.174 +HETATM 6052 N 2 B 382 22.827 15.819 6.078 +HETATM 6053 H 2 B 382 21.840 15.983 5.953 +HETATM 6054 H 2 B 382 23.184 16.443 6.784 +HETATM 6055 H 2 B 382 21.394 14.540 4.431 +HETATM 6056 H 2 B 382 22.247 13.413 3.586 +HETATM 6057 C 2 B 383 35.639 29.736 1.765 +HETATM 6058 N 2 B 383 35.064 28.850 0.770 +HETATM 6059 O 2 B 383 35.251 31.080 1.813 +HETATM 6060 N 2 B 383 36.616 29.229 2.709 +HETATM 6061 H 2 B 383 36.777 28.250 2.533 +HETATM 6062 H 2 B 383 37.188 29.530 3.483 +HETATM 6063 H 2 B 383 35.453 27.927 0.878 +HETATM 6064 H 2 B 383 34.405 28.851 0.007 +HETATM 6065 C 2 B 384 28.913 8.009 37.065 +HETATM 6066 N 2 B 384 28.332 8.969 37.985 +HETATM 6067 O 2 B 384 28.535 8.013 35.718 +HETATM 6068 N 2 B 384 29.886 7.045 37.542 +HETATM 6069 H 2 B 384 30.040 7.183 38.529 +HETATM 6070 H 2 B 384 30.460 6.283 37.216 +HETATM 6071 H 2 B 384 28.714 8.825 38.906 +HETATM 6072 H 2 B 384 27.674 9.732 38.009 +HETATM 6073 C 2 B 385 28.548 19.361 14.723 +HETATM 6074 N 2 B 385 29.641 19.002 13.840 +HETATM 6075 O 2 B 385 28.448 18.772 15.989 +HETATM 6076 N 2 B 385 27.557 20.329 14.294 +HETATM 6077 H 2 B 385 27.780 20.649 13.365 +HETATM 6078 H 2 B 385 26.720 20.790 14.616 +HETATM 6079 H 2 B 385 29.558 19.516 12.977 +HETATM 6080 H 2 B 385 30.456 18.410 13.802 +HETATM 6081 C 2 B 386 20.781 24.533 20.680 +HETATM 6082 N 2 B 386 21.358 23.236 20.973 +HETATM 6083 O 2 B 386 21.152 25.217 19.516 +HETATM 6084 N 2 B 386 19.820 25.123 21.592 +HETATM 6085 H 2 B 386 19.670 24.501 22.371 +HETATM 6086 H 2 B 386 19.252 25.948 21.707 +HETATM 6087 H 2 B 386 20.983 22.890 21.843 +HETATM 6088 H 2 B 386 22.009 22.564 20.598 +HETATM 6089 C 2 B 387 26.101 37.615 21.618 +HETATM 6090 N 2 B 387 24.991 36.812 22.093 +HETATM 6091 O 2 B 387 26.371 38.855 22.210 +HETATM 6092 N 2 B 387 26.930 37.135 20.530 +HETATM 6093 H 2 B 387 26.596 36.234 20.225 +HETATM 6094 H 2 B 387 27.729 37.402 19.976 +HETATM 6095 H 2 B 387 24.941 35.958 21.560 +HETATM 6096 H 2 B 387 24.252 36.823 22.780 +HETATM 6097 C 2 B 388 11.680 34.533 23.231 +HETATM 6098 N 2 B 388 10.852 35.723 23.232 +HETATM 6099 O 2 B 388 11.222 33.361 23.846 +HETATM 6100 N 2 B 388 12.983 34.555 22.594 +HETATM 6101 H 2 B 388 13.151 35.470 22.206 +HETATM 6102 H 2 B 388 13.776 33.961 22.411 +HETATM 6103 H 2 B 388 11.333 36.467 22.750 +HETATM 6104 H 2 B 388 9.956 36.055 23.553 +HETATM 6105 C 2 B 389 19.799 8.534 5.601 +HETATM 6106 N 2 B 389 20.780 8.749 4.555 +HETATM 6107 O 2 B 389 18.434 8.662 5.318 +HETATM 6108 N 2 B 389 20.233 8.188 6.941 +HETATM 6109 H 2 B 389 21.239 8.139 6.967 +HETATM 6110 H 2 B 389 19.863 7.979 7.856 +HETATM 6111 H 2 B 389 21.706 8.618 4.930 +HETATM 6112 H 2 B 389 20.844 8.986 3.577 +HETATM 6113 C 2 B 390 33.969 1.315 25.460 +HETATM 6114 N 2 B 390 32.959 1.978 26.262 +HETATM 6115 O 2 B 390 33.643 0.823 24.191 +HETATM 6116 N 2 B 390 35.317 1.161 25.974 +HETATM 6117 H 2 B 390 35.375 1.569 26.893 +HETATM 6118 H 2 B 390 36.215 0.782 25.717 +HETATM 6119 H 2 B 390 33.362 2.266 27.140 +HETATM 6120 H 2 B 390 31.987 2.246 26.234 +HETATM 6121 C 2 B 391 14.359 6.852 14.259 +HETATM 6122 N 2 B 391 13.022 7.147 13.780 +HETATM 6123 O 2 B 391 14.721 7.180 15.571 +HETATM 6124 N 2 B 391 15.321 6.218 13.378 +HETATM 6125 H 2 B 391 14.896 6.054 12.479 +HETATM 6126 H 2 B 391 16.273 5.887 13.366 +HETATM 6127 H 2 B 391 12.934 6.847 12.822 +HETATM 6128 H 2 B 391 12.151 7.552 14.087 +HETATM 6129 C 2 B 392 6.479 23.014 19.918 +HETATM 6130 N 2 B 392 7.756 23.541 20.358 +HETATM 6131 O 2 B 392 5.310 23.761 20.108 +HETATM 6132 N 2 B 392 6.413 21.712 19.282 +HETATM 6133 H 2 B 392 7.338 21.317 19.227 +HETATM 6134 H 2 B 392 5.749 21.070 18.877 +HETATM 6135 H 2 B 392 8.485 22.879 20.146 +HETATM 6136 H 2 B 392 8.158 24.351 20.806 +HETATM 6137 C 2 B 393 11.006 11.256 2.104 +HETATM 6138 N 2 B 393 11.948 12.278 2.517 +HETATM 6139 O 2 B 393 10.090 10.734 3.025 +HETATM 6140 N 2 B 393 11.014 10.773 0.736 +HETATM 6141 H 2 B 393 11.731 11.253 0.215 +HETATM 6142 H 2 B 393 10.541 10.118 0.133 +HETATM 6143 H 2 B 393 12.528 12.537 1.735 +HETATM 6144 H 2 B 393 12.215 12.816 3.327 +HETATM 6145 C 2 B 394 32.418 34.723 14.859 +HETATM 6146 N 2 B 394 32.602 33.300 15.070 +HETATM 6147 O 2 B 394 33.515 35.530 14.533 +HETATM 6148 N 2 B 394 31.098 35.310 14.984 +HETATM 6149 H 2 B 394 30.431 34.591 15.220 +HETATM 6150 H 2 B 394 30.624 36.197 14.913 +HETATM 6151 H 2 B 394 31.715 32.876 15.294 +HETATM 6152 H 2 B 394 33.321 32.593 15.068 +HETATM 6153 C 2 B 395 25.861 23.755 33.063 +HETATM 6154 N 2 B 395 26.907 24.328 33.886 +HETATM 6155 O 2 B 395 26.190 22.879 32.021 +HETATM 6156 N 2 B 395 24.472 24.088 33.318 +HETATM 6157 H 2 B 395 24.417 24.725 34.097 +HETATM 6158 H 2 B 395 23.544 23.894 32.976 +HETATM 6159 H 2 B 395 26.496 24.930 34.582 +HETATM 6160 H 2 B 395 27.910 24.326 33.995 +HETATM 6161 C 2 B 396 36.346 8.134 34.241 +HETATM 6162 N 2 B 396 37.452 7.281 33.853 +HETATM 6163 O 2 B 396 35.662 7.892 35.439 +HETATM 6164 N 2 B 396 35.947 9.237 33.388 +HETATM 6165 H 2 B 396 36.541 9.265 32.574 +HETATM 6166 H 2 B 396 35.273 9.986 33.338 +HETATM 6167 H 2 B 396 37.826 7.595 32.971 +HETATM 6168 H 2 B 396 37.973 6.478 34.172 +HETATM 6169 C 2 B 397 7.470 15.615 25.594 +HETATM 6170 N 2 B 397 6.331 15.326 24.744 +HETATM 6171 O 2 B 397 7.280 15.869 26.957 +HETATM 6172 N 2 B 397 8.807 15.641 25.031 +HETATM 6173 H 2 B 397 8.760 15.439 24.045 +HETATM 6174 H 2 B 397 9.767 15.795 25.298 +HETATM 6175 H 2 B 397 6.647 15.169 23.800 +HETATM 6176 H 2 B 397 5.328 15.229 24.783 +HETATM 6177 C 2 B 398 32.020 29.539 39.141 +HETATM 6178 N 2 B 398 33.278 30.166 39.501 +HETATM 6179 O 2 B 398 32.018 28.337 38.423 +HETATM 6180 N 2 B 398 30.766 30.157 39.525 +HETATM 6181 H 2 B 398 30.951 31.008 40.031 +HETATM 6182 H 2 B 398 29.769 30.018 39.453 +HETATM 6183 H 2 B 398 33.095 31.016 40.011 +HETATM 6184 H 2 B 398 34.273 30.035 39.411 +HETATM 6185 C 2 B 399 37.130 39.320 13.459 +HETATM 6186 N 2 B 399 36.687 39.197 12.084 +HETATM 6187 O 2 B 399 38.317 40.000 13.754 +HETATM 6188 N 2 B 399 36.342 38.738 14.529 +HETATM 6189 H 2 B 399 35.527 38.290 14.141 +HETATM 6190 H 2 B 399 36.339 38.632 15.532 +HETATM 6191 H 2 B 399 35.821 38.682 12.054 +HETATM 6192 H 2 B 399 36.957 39.455 11.147 +HETATM 6193 C 2 B 400 21.143 23.134 28.380 +HETATM 6194 N 2 B 400 22.079 22.882 27.301 +HETATM 6195 O 2 B 400 20.406 24.324 28.403 +HETATM 6196 N 2 B 400 20.972 22.154 29.435 +HETATM 6197 H 2 B 400 21.575 21.365 29.262 +HETATM 6198 H 2 B 400 20.450 21.999 30.283 +HETATM 6199 H 2 B 400 22.520 21.987 27.441 +HETATM 6200 H 2 B 400 22.435 23.304 26.457 +END
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/packmol_parameteroutfile_1.txt Mon Oct 08 05:31:29 2018 -0400 @@ -0,0 +1,18 @@ +# Template for packmol in Galaxy +# + +tolerance 2.0 +nloop 20 +maxit 20 +seed 101 +filetype pdb +output /tmp/tmprvsgniri/files/000/dataset_2.dat + +structure /tmp/tmprvsgniri/files/000/dataset_1.dat +# Galaxy datasetname - water.pdb + number 100 + radius 1.0 + resnumbers 0 + inside cube 0.0 0.0 0.0 40.0 +end structure +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/packmol_parameteroutfile_2.txt Mon Oct 08 05:31:29 2018 -0400 @@ -0,0 +1,26 @@ +# Template for packmol in Galaxy +# + +tolerance 2.0 +nloop 20 +maxit 20 +seed -1 +filetype pdb +output /tmp/tmpgg9o1466/files/000/dataset_5.dat + +structure /tmp/tmpgg9o1466/files/000/dataset_1.dat +# Galaxy datasetname - water.pdb + number 1000 + radius 1.0 + resnumbers 0 + inside box 0.0 0.0 0.0 40.0 40.0 40.0 +end structure + +structure /tmp/tmpgg9o1466/files/000/dataset_4.dat +# Galaxy datasetname - urea.pdb + number 400 + radius 1.0 + resnumbers 0 + inside box 0.0 0.0 0.0 40.0 40.0 40.0 +end structure +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/urea.pdb Mon Oct 08 05:31:29 2018 -0400 @@ -0,0 +1,9 @@ +HEADER +HETATM 1 C 2 2 0.000 0.000 1.400 +HETATM 2 N 2 2 -1.256 0.000 2.125 +HETATM 3 O 2 2 0.000 0.000 0.000 +HETATM 4 N 2 2 1.256 0.000 2.125 +HETATM 5 H 2 2 1.072 0.000 3.116 +HETATM 6 H 2 2 2.252 0.000 1.968 +HETATM 7 H 2 2 -1.072 0.000 3.116 +HETATM 8 H 2 2 -2.252 0.000 1.968
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/water.pdb Mon Oct 08 05:31:29 2018 -0400 @@ -0,0 +1,10 @@ +HEADER water +COMPND +SOURCE +HETATM 1 H HOH 1 9.626 6.787 12.673 +HETATM 2 H HOH 1 9.626 8.420 12.673 +HETATM 3 O HOH 1 10.203 7.604 12.673 +CONECT 1 3 +CONECT 2 3 +CONECT 3 1 2 +END