Mercurial > repos > marpiech > norwich_tools_dock
changeset 2:958fa7ba4715 draft
planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
| author | marpiech |
|---|---|
| date | Wed, 14 Sep 2016 09:47:48 -0400 |
| parents | dc6fb5c5d4c8 |
| children | 8c2e85bb2ce9 |
| files | acpc.xml apoc.xml lisica.xml psovina.xml smina.xml test-data/lisica/database.mol2 test-data/lisica/output.txt test-data/lisica/reference.mol2 test-data/psovina/ligand.pdbqt test-data/psovina/protein.pdbqt tools/lisica/lisica tools/psovina/psovina |
| diffstat | 11 files changed, 13581 insertions(+), 238 deletions(-) [+] |
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--- a/apoc.xml Mon Sep 12 06:00:34 2016 -0400 +++ b/apoc.xml Wed Sep 14 09:47:48 2016 -0400 @@ -23,21 +23,22 @@ -fa $fa -pvol $pvol -plen $plen - #if $sod=="true" + #if $alignment_option.sod=="true" -sod #end if - -v $v - -m $m - #if $L - -L $L + -v $alignment_option.v + + -m $scoring_option.m + #if $scoring_option.L + -L $scoring_option.L #end if - #if $a=="true" + #if $scoring_option.a=="true" -a #end if - #if $b=="true" + #if $scoring_option.b=="true" -b #end if - #if $c=="true" + #if $scoring_option.c=="true" -c #end if @@ -64,8 +65,8 @@ <inputs> <conditional name="templates_source"> <param name="template_source_select" type="select" label="Chose template source: pdb file or file with list of templates"> - <option value="pdbfile">pdb file</option> - <option value="list">file with list of templates</option> + <option value="pdbfile">pdb file</option> + <option value="list">file with list of templates</option> </param> <when value="pdbfile"> <param name="pdbfile1" type="data" format="pdb" label="First (template) structure for comparison" help="(pdbfile1)" /> @@ -74,7 +75,7 @@ <when value="list"> <param name="lt" type="data" format="data" label="List of templates to compare in a file" help="(-lt)" /> <repeat name="template" title="pdb file from list of templates"> - <param name="input" type="data" format="pdb" label="pdbfile" /> + <param name="input" type="data" format="pdb" label="pdbfile" help="load all pdb files in the same order as in the list of templates" /> </repeat> </when> </conditional> @@ -90,7 +91,7 @@ <when value="list"> <param name="lq" type="data" format="data" label="List of queries (targets) to compare in a file." help="(-lq)" /> <repeat name="query" title="pdb file from list of queries"> - <param name="input" type="data" format="pdb" label="pdbfile" /> + <param name="input" type="data" format="pdb" label="pdbfile" help="load all pdb files in the same order as in the list of queries" /> </repeat> </when> </conditional> @@ -100,35 +101,39 @@ </param> <param name="pvol" type="text" value="1000" label="Minimal pocket volume in grid points" help="(-pvol)" /> <param name="plen" type="text" value="10" label="Minimal number of pocket residues" help="(-plen)" /> - <param name="sod" type="select" label="Restrict to sequence-order-dependent alignment" help="(-sod)"> - <option value="false" selected="true">Do not use this option</option> - <option value="true">Use this option</option> - </param> - <param name="v" type="select" label="Restrict to sequence-order-dependent alignment" help="(-v)"> - <option value="0">none</option> - <option value="1">concise</option> - <option value="2" selected="true">detailed</option> - </param> - <param name="m" type="select" label="Similarity scoring metric" help="(-m)"> - <option value="mt">TM-score</option> - <option value="ps" selected="true">PS-score</option> - </param> - <param name="L" type="text" label="Normalize the score with a fixed length specified by num" optional="true" help="(-L)" /> - <param name="a" type="select" label="Normalize the score by the average size of two structures" help="(-a)"> - <option value="false" selected="true">Do not use this option</option> - <option value="true">Use this option</option> - </param> - <param name="b" type="select" label="Normalize the score by the minimum size of two structures" help="(-b)"> - <option value="false" selected="true">Do not use this option</option> - <option value="true">Use this option</option> - </param> - <param name="c" type="select" label="Normalize the score by the maximum size of two structures" help="(-c)"> - <option value="false" selected="true">Do not use this option</option> - <option value="true">Use this option</option> - </param> + <section name="alignment_option" title="Alignment option"> + <param name="sod" type="select" label="Restrict to sequence-order-dependent alignment" help="(-sod)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + <param name="v" type="select" label="Restrict to sequence-order-dependent alignment" help="(-v)"> + <option value="0">none</option> + <option value="1">concise</option> + <option value="2" selected="true">detailed</option> + </param> + </section> + <section name="scoring_option" title="Scoring option"> + <param name="m" type="select" label="Similarity scoring metric" help="(-m)"> + <option value="tm">TM-score</option> + <option value="ps" selected="true">PS-score</option> + </param> + <param name="L" type="text" label="Normalize the score with a fixed length specified by num" optional="true" help="(-L)" /> + <param name="a" type="select" label="Normalize the score by the average size of two structures" help="(-a)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + <param name="b" type="select" label="Normalize the score by the minimum size of two structures" help="(-b)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + <param name="c" type="select" label="Normalize the score by the maximum size of two structures" help="(-c)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + </section> </inputs> <outputs> - <data name="output_apoc" format="data" /> + <data name="output_apoc" format="txt" /> </outputs> <tests> <test> @@ -253,6 +258,20 @@ ]]> </help> <citations> - <citation type="doi">doi:10.1093/bioinformatics/btt024</citation> + <citation type="bibtex"> + @article{Gao2013, + doi = {10.1093/bioinformatics/btt024}, + url = {http://dx.doi.org/10.1093/bioinformatics/btt024}, + year = {2013}, + month = {jan}, + publisher = {Oxford University Press ({OUP})}, + volume = {29}, + number = {5}, + pages = {597--604}, + author = {M. Gao and J. Skolnick}, + title = {{APoc}: large-scale identification of similar protein pockets}, + journal = {Bioinformatics} + } + </citation> </citations> </tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/lisica.xml Wed Sep 14 09:47:48 2016 -0400 @@ -0,0 +1,99 @@ +<tool id="lisica" name="LiSiCA" version="1.0"> + <description>A Software for Ligand-Based Virtual Screening</description> + <stdio> + <exit_code range="1:" /> + </stdio> + <command> + <![CDATA[ + $__tool_directory__/tools/lisica/lisica + -R $R + -T $T + #if $n + -n $n + #end if + -d $graph_dimension.d + #if $graph_dimension.d=="2" + -s $graph_dimension.s + #end if + #if $graph_dimension.d=="3" + -m $graph_dimension.m + #end if + #if $h=="true" + -h + #end if + > $output; + + ]]> + </command> + <inputs> + <param name="R" type="data" format="mol2" label="reference molecule" help="(-R)" /> + <param name="T" type="data" format="mol2" label="target molecules" help="(-T)" /> + <param name="n" type="integer" label="the number of CPUs to use" help="(-n)" optional="true" /> + <conditional name="graph_dimension"> + <param name="d" type="select" label="product graph dimension" help="(-d)" > + <option value="2" selected="true">2</option> + <option value="3">3</option> + </param> + <when value="2"> + <param name="s" type="float" value="1" label="maximum allowed shortest path size for 2D product graph" help="(-s)" /> + </when> + <when value="3"> + <param name="m" type="float" value="1" label="maximum allowed atom spatial distance for 3D product graph" help="(-m)" /> + </when> + </conditional> + <!-- <param name="w" type="integer" label="number of highest ranked molecules to write to output" optional="true" help="(-w)" /> --> + <param name="h" type="select" label="consider hydrogens" help="(-h)" > + <option value="true" > + Use this option + </option> + <option value="false" selected="true" > + Do not use this option + </option> + </param> + </inputs> + <outputs> + <data name="output" format="txt" /> + </outputs> + <tests> + <test> + <param name="R" value="lisica/reference.mol2" /> + <param name="T" value="lisica/database.mol2" /> + <output name="output" file="lisica/output.txt" /> + </test> + </tests> + <help> + <![CDATA[ +*********** +Description +*********** +LiSiCA (Ligand Similarity using Clique Algorithm) is a ligand-based virtual screening software that searches for 2D and 3D similarities between a reference compound and a database of target compounds which should be represented in a Mol2 format. The similarities are expressed using the Tanimoto coefficients and the target compounds are ranked accordingly. + +****** +Help +****** + Use: ./lisica -R <path to reference molecule> -T <path to target molecules> [parameters] + + **Parameters** + + -n the number of CPUs to use + -d product graph dimension, possible input: 2, 3 + -m maximum allowed atom spatial distance for 3D product graph + -s maximum allowed shortest path size for 2D product graph + -h consider hydrogens + ]]> + </help> + <citations> + <citation type="bibtex"> + @article{lešnik2015lisica, + title={LiSiCA: A Software for Ligand-Based Virtual Screening and Its Application for the Discovery of Butyrylcholinesterase Inhibitors}, + author={Lešnik, Samo and Štular, Tanja and Brus, Boris and Knez, Damijan and Gobec, Stanislav and Janežič, Dušanka and Konc, Janez}, + journal={Journal of chemical information and modeling}, + volume={55}, + number={8}, + pages={1521--1528}, + year={2015}, + publisher={ACS Publications} + } + </citation> + </citations> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/psovina.xml Wed Sep 14 09:47:48 2016 -0400 @@ -0,0 +1,234 @@ +<tool id="psovina" name="PSOVina" version="1.0"> + <description>Fast Protein-Ligand Docking Tool based on PSO and AutoDock Vina</description> + <stdio> + <exit_code range="1:" /> + </stdio> + <command> + <![CDATA[ + $__tool_directory__/tools/psovina/psovina + --receptor $input.receptor + --ligand $input.ligand + + #if $input.flex + --flex $input.flex + #end if + + --center_x $search_space.center_x + --center_y $search_space.center_y + --center_z $search_space.center_z + --size_x $search_space.size_x + --size_y $search_space.size_y + --size_z $search_space.size_z + + --num_particles $pso_parameters.num_particles + --w $pso_parameters.w + --c1 $pso_parameters.c1 + --c2 $pso_parameters.c2 + + --out ligand_out.pdbqt + #if $output_sect.log=="true" + --log output.log + #end if + + #if $advanced_options.score_only=="true" + --score_only + #end if + #if $advanced_options.local_only=="true" + --local_only + #end if + #if $advanced_options.randomize_only=="true" + --randomize_only + #end if + --weight_gauss1 $advanced_options.weight_gauss1 + --weight_gauss2 $advanced_options.weight_gauss2 + --weight_repulsion $advanced_options.weight_repulsion + --weight_hydrophobic $advanced_options.weight_hydrophobic + --weight_hydrogen $advanced_options.weight_hydrogen + --weight_rot $advanced_options.weight_rot + + #if $misc.cpu + --cpu $misc.cpu + #end if + #if $misc.seed + --seed $misc.seed + #end if + --exhaustiveness $misc.exhaustiveness + --num_modes $misc.num_modes + --energy_range $misc.energy_range + ; + #if $output_sect.log=="true" # + cat output.log > $output_log; + #end if # + cat ligand_out.pdbqt > $output + + ]]> + </command> + <inputs> + <section name="input" title="Input" expanded="True"> + <param name="receptor" type="data" format="pdbqt" label="rigid part of the receptore" help="(--receptor)"/> + <param name="ligand" type="data" format="pdbqt" label="ligand(s)" help="(--ligand)"/> + <param name="flex" type="data" format="pdbqt" label="flexible side chains, if any" optional="true" help="(--flex)"/> + </section> + <section name="search_space" title="Search space" expanded="True"> + <param name="center_x" type="float" value="0" label="X coordinate of the center" help="(--center_x)"/> + <param name="center_y" type="float" value="0" label="Y coordinate of the center" help="(--center_y)"/> + <param name="center_z" type="float" value="0" label="Z coordinate of the center" help="(--center_z)"/> + <param name="size_x" type="integer" value="1" label="size in the X dimension" help="(--size_x)"/> + <param name="size_y" type="integer" value="1" label="size in the Y dimension" help="(--size_y)"/> + <param name="size_z" type="integer" value="1" label="size in the Z dimension" help="(--size_z)"/> + </section> + <section name="pso_parameters" title="PSO parameters" > + <param name="num_particles" type="integer" value="8" label="Number of particles of each thread" help="(--num_particles)"/> + <param name="w" type="float" value="0.36" label="Inertia weight" help="(--w)"/> + <param name="c1" type="float" value="0.99" label="Cognitive weight" help="(--c1)"/> + <param name="c2" type="float" value="0.99" label="Social weight" help="(--c2)"/> + </section> + <section name="output_sect" title="Output"> + <param name="log" type="select" label="Write log file" help="(--log)"> + <option value="false" selected="true" >No </option> + <option value="true" >Yes </option> + </param> + </section> + <section name="advanced_options" title="Advanced option"> + <param name="score_only" type="select" label="score only - search space can be omitted" help="(--score_only)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + <param name="local_only" type="select" label="do local search only" help="(--local_only)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + <param name="randomize_only" type="select" label="randomize input, attempting to avoid clashes" help="(--randomize_only)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + <param name="weight_gauss1" type="float" value="-0.035579" label="gauss_1 weight" help="(--weight_gauss1)"/> + <param name="weight_gauss2" type="float" value="-0.005156" label="gauss_2 weight" help="(--weight_gauss2)"/> + <param name="weight_repulsion" type="float" value="0.84024500000000002" label="repulsion weight" help="(--weight_repulsion)"/> + <param name="weight_hydrophobic" type="float" value="-0.035069000000000003" label="hydrophobic weight" help="(--weight_hydrophobic)"/> + <param name="weight_hydrogen" type="float" value="-0.58743900000000004" label="Hydrogen bond weight" help="(--weight_hydrogen)"/> + <param name="weight_rot" type="float" value="0.058459999999999998" label="N_rot weight" help="(--weight_rot)"/> + </section> + <section name="misc" title="Misc"> + <param name="cpu" type="integer" label="the number of CPUs to use (the default is to try to detect the number of CPUs or, failing that, use 1)" optional="true" help="(--cpu)"/> + <param name="seed" type="float" label="explicit random seed" optional="true" help="(--seed)"/> + <param name="exhaustiveness" type="integer" value="8" label="exhaustiveness of the global search (roughly proportional to time)" help="(--exhaustiveness)"/> + <param name="num_modes" type="integer" value="9" label="exhaustiveness of the global search (roughly proportional to time)" help="(--num_modes)"> + <validator type="in_range" min="1"/> + </param> + <param name="energy_range" type="float" value="3" label="maximum energy difference between the best binding mode and the worst one displayed (kcal/mol)" help="(--energy_range)"/> + </section> + </inputs> + <outputs> + <data name="output" format="txt" label="PSOVina: output models"/> + <data name="output_log" format="txt" label="PSOVina: log file"> + <filter>output_sect['log']=="true"</filter> + </data> + </outputs> + <tests> + <test> + <section name="input"> + <param name="receptor" value="psovina/protein.pdbqt" /> + <param name="ligand" value="psovina/ligand.pdbqt" /> + </section> + <section name="search_space"> + <param name="center_x" value="11" /> + <param name="center_y" value="90.5" /> + <param name="center_z" value="57.5" /> + <param name="size_x" value="22" /> + <param name="size_y" value="24" /> + <param name="size_z" value="28" /> + </section> + <section name="output_sect"> + <param name="log" value="true" /> + </section> + <output name="output" > + <assert_contents> + <has_text_matching expression="REMARK VINA RESULT" /> + </assert_contents> + </output> + <output name="output_log" > + <assert_contents> + <has_text_matching expression="Using random seed:" /> + </assert_contents> + </output> + </test> + </tests> + <help> + <![CDATA[ +************* +Description +************* + +A fast docking tool based on the efficient optimization algorithm of Particle Swarm Intelligence and the framework of AutoDock Vina. In our rigorous docking tests using the PDBBind data set and the virtual screening experiments using the DUD data set, PSOVina achieves a 51-60% time reduction in execution without compromising the prediction accuracies of Vina. This improvement in time efficiency makes PSOVina a better choice of a docking tool in large-scale protein-ligand docking applications. + +*********** +Help +*********** + + **Input:** + --receptor arg rigid part of the receptor (PDBQT) + --flex arg flexible side chains, if any (PDBQT) + --ligand arg ligand (PDBQT) + + **Search space (required):** + --center_x arg X coordinate of the center + --center_y arg Y coordinate of the center + --center_z arg Z coordinate of the center + --size_x arg size in the X dimension (Angstroms) + --size_y arg size in the Y dimension (Angstroms) + --size_z arg size in the Z dimension (Angstroms) + + **PSO parameters (optional):** + --num_particles arg Number of particles of each thread + --w arg Inertia weight + --c1 arg Cognitive weight + --c2 arg Social weight + + **Output (optional):** + --log optionally, write log file + + **Advanced options (see the manual):** + --score_only score only - search space can be + omitted + --local_only do local search only + --randomize_only randomize input, attempting to avoid + clashes + --weight_gauss1 arg gauss_1 weight + --weight_gauss2 arg gauss_2 weight + --weight_repulsion arg repulsion weight + --weight_hydrophobic arg hydrophobic weight + --weight_hydrogen arg Hydrogen bond weight + --weight_rot arg N_rot weight + + **Misc (optional):** + --cpu arg the number of CPUs to use (the default is to try to + detect the number of CPUs or, failing that, use 1) + --seed arg explicit random seed + --exhaustiveness arg exhaustiveness of the global search (roughly + proportional to time): 1+ + --num_modes arg maximum number of binding modes to generate + --energy_range arg maximum energy difference between the best binding + mode and the worst one displayed (kcal/mol) + + ]]> + </help> + <citations> + <citation type="bibtex"> + @article{doi:10.1142/S0219720015410073, + author = {Ng, Marcus C. K. and Fong, Simon and Siu, Shirley W. I.}, + title = {PSOVina: The hybrid particle swarm optimization algorithm for protein–ligand docking}, + journal = {Journal of Bioinformatics and Computational Biology}, + volume = {13}, + number = {03}, + pages = {1541007}, + year = {2015}, + doi = {10.1142/S0219720015410073}, + note ={PMID: 25800162}, + + URL = {http://www.worldscientific.com/doi/abs/10.1142/S0219720015410073}, + eprint = {http://www.worldscientific.com/doi/pdf/10.1142/S0219720015410073} + } + </citation> + </citations> +</tool>
--- a/smina.xml Mon Sep 12 06:00:34 2016 -0400 +++ b/smina.xml Wed Sep 14 09:47:48 2016 -0400 @@ -5,237 +5,254 @@ </stdio> <command> <![CDATA[ - cat $receptor > receptor.pdbqt; - cat $ligand > ligand.pdbqt; + cat $input.receptor > receptor.pdbqt; + cat $input.ligand > ligand.pdbqt; $__tool_directory__/tools/smina/smina.static --receptor receptor.pdbqt --ligand ligand.pdbqt - #if $flex - --flex $flex + #if $input.flex + --flex $input.flex #end if - #if $flexres - --flexres $flexres + #if $input.flexres + --flexres $input.flexres #end if - #if $flexdist_ligand - --flexdist_ligand $flexdist_ligand + #if $input.flexdist_ligand + --flexdist_ligand $input.flexdist_ligand #end if - #if $flexdist - --flexdist $flexdist + #if $input.flexdist + --flexdist $input.flexdist #end if - --center_x $center_x - --center_y $center_y - --center_z $center_z - --size_x $size_x - --size_y $size_y - --size_z $size_z + --center_x $search_space.center_x + --center_y $search_space.center_y + --center_z $search_space.center_z + --size_x $search_space.size_x + --size_y $search_space.size_y + --size_z $search_space.size_z - #if $autobox_ligand - --autobox_ligand $autobox_ligand + #if $search_space.autobox_ligand + --autobox_ligand $search_space.autobox_ligand #end if - #if $autobox_add - --autobox_add $autobox_add + #if $search_space.autobox_add + --autobox_add $search_space.autobox_add #end if - #if $no_lig=="true" + #if $search_space.no_lig=="true" --no_lig #end if - --scoring $scoring - #if $custom_scoring - --custom_scoring $custom_scoring - #end if - #if $custom_atoms - --custom_atoms $custom_atoms - #end if - #if $score_only=="true" - --score_only - #end if - #if $local_only=="true" - --local_only - #end if - #if $minimize=="true" - --minimize - #end if - #if $randomize_only=="true" - --randomize_only - #end if - #if $minimize_iters - --minimize_iters $minimize_iters - #end if - #if $accurate_line=="true" - --accurate_line - #end if - #if $minimize_early_term=="true" - --minimize_early_term + --out ligand_out.pdbqt + #if $output_sect.out_flex=="true" + --out_flex output_flex + #end if + #if $output_sect.log=="true" + --log output_log #end if - #if $approximation - --approximation $approximation - #end if - #if $factor - --factor $factor - #end if - #if $force_cap - --force_cap $force_cap - #end if - #if $user_grid - --user_grid $user_grid - #end if - #if $user_grid_lambda - --user_grid_lambda $user_grid_lambda + #if $output_sect.atom_terms=="true" + --atom_terms output_atom_terms #end if - #if $print_terms=="true" - --print_terms - #end if - #if $print_atom_types=="true" - --print_atom_types - #end if - - #if $out - --out $out - #end if - #if $out_flex - --out_flex $out_flex - #end if - #if $atom_terms - --atom_terms $atom_terms - #end if - #if $atom_term_data=="true" + #if $output_sect.atom_term_data=="true" --atom_term_data #end if - #if $seed - --seed $seed + --scoring $scoring_and_minimization.scoring + #if $scoring_and_minimization.custom_scoring + --custom_scoring $scoring_and_minimization.custom_scoring + #end if + #if $scoring_and_minimization.custom_atoms + --custom_atoms $scoring_and_minimization.custom_atoms + #end if + #if $scoring_and_minimization.score_only=="true" + --score_only + #end if + #if $scoring_and_minimization.local_only=="true" + --local_only #end if - #if $exhaustiveness - --exhaustiveness $exhaustiveness + #if $scoring_and_minimization.minimize=="true" + --minimize + #end if + #if $scoring_and_minimization.randomize_only=="true" + --randomize_only + #end if + --minimize_iters $scoring_and_minimization.minimize_iters + #if $scoring_and_minimization.accurate_line=="true" + --accurate_line + #end if + #if $scoring_and_minimization.minimize_early_term=="true" + --minimize_early_term + #end if + #if $scoring_and_minimization.approximation + --approximation $scoring_and_minimization.approximation #end if - #if $num_modes - --num_modes $num_modes + #if $scoring_and_minimization.factor + --factor $scoring_and_minimization.factor + #end if + #if $scoring_and_minimization.force_cap + --force_cap $scoring_and_minimization.force_cap + #end if + #if $scoring_and_minimization.user_grid + --user_grid $scoring_and_minimization.user_grid + #end if + --user_grid_lambda $scoring_and_minimization.user_grid_lambda + #if $scoring_and_minimization.print_terms=="true" + --print_terms #end if - #if $energy_range - --energy_range $energy_range + #if $scoring_and_minimization.print_atom_types=="true" + --print_atom_types + #end if + + #if $misc.cpu + --cpu $misc.cpu #end if - #if $min_rmsd_filter - --min_rmsd_filter $min_rmsd_filter + #if $misc.seed + --seed $misc.seed #end if - #if $addH=="false" + --exhaustiveness $misc.exhaustiveness + --num_modes $misc.num_modes + --energy_range $misc.energy_range + --min_rmsd_filter $misc.min_rmsd_filter + #if $misc.addH=="false" --addH false #end if + ; + #if $output_sect.out_flex=="true" # + cat output_flex > $out_flex_output; + #end if # + #if $output_sect.log=="true" # + cat output_log > $output_log; + #end if # + #if $output_sect.atom_terms=="true" # + cat output_atom_terms > $atom_terms_output; + #end if # - > $stand_output; - #if $out # cat $out > $out_output; #end if # - #if $out_flex # cat $out_flex > $out_flex_output; #end if # - #if $atom_terms # cat $atom_terms > $atom_terms_output; #end if # - - cat $stand_output > /tmp/ouput + cat ligand_out.pdbqt > $output ]]> </command> <inputs> - <param name="receptor" type="data" format="pdbqt" label="rigid part of the receptore" help="(--receptor)"/> - <param name="ligand" type="data" format="data" label="ligand(s)" help="(--ligand)"/> - - <param name="flex" type="data" format="pdbqt" label="flexible side chains, if any" optional="true" help="(--flex"/> - <param name="flexres" type="text" label="flexible side chains specified by comma separated list of chain:resid" optional="true" help="(--flexres)"/> - <param name="flexdist_ligand" type="data" format="data" label="Ligand to use for flexdist" optional="true" help="(--flexdist_ligand)"/> - <param name="flexdist" type="float" label="set all side chains within specified distance to flexdist_ligand to flexible" optional="true" help="(flexdist)"/> - - <param name="center_x" type="float" value="0" label="X coordinate of the center" help="(--center_x)"/> - <param name="center_y" type="float" value="0" label="Y coordinate of the center" help="(--center_y)"/> - <param name="center_z" type="float" value="0" label="Z coordinate of the center" help="(--center_z)"/> - <param name="size_x" type="integer" value="1" label="size in the X dimension" help="(--size_x)"/> - <param name="size_y" type="integer" value="1" label="size in the Y dimension" help="(--size_y)"/> - <param name="size_z" type="integer" value="1" label="size in the Z dimension" help="(--size_z)"/> + <section name="input" title="Input" expanded="True"> + <param name="receptor" type="data" format="pdbqt" label="rigid part of the receptore" help="(--receptor)"/> + <param name="ligand" type="data" format="data" label="ligand(s)" help="(--ligand)"/> + <param name="flex" type="data" format="pdbqt" label="flexible side chains, if any" optional="true" help="(--flex)"/> + <param name="flexres" type="text" label="flexible side chains specified by comma separated list of chain:resid" optional="true" help="(--flexres)"/> + <param name="flexdist_ligand" type="data" format="data" label="Ligand to use for flexdist" optional="true" help="(--flexdist_ligand)"/> + <param name="flexdist" type="float" label="set all side chains within specified distance to flexdist_ligand to flexible" optional="true" help="(--flexdist)"/> + </section> + <section name="search_space" title="Search space" expanded="True"> + <param name="center_x" type="float" value="0" label="X coordinate of the center" help="(--center_x)"/> + <param name="center_y" type="float" value="0" label="Y coordinate of the center" help="(--center_y)"/> + <param name="center_z" type="float" value="0" label="Z coordinate of the center" help="(--center_z)"/> + <param name="size_x" type="integer" value="1" label="size in the X dimension" help="(--size_x)"/> + <param name="size_y" type="integer" value="1" label="size in the Y dimension" help="(--size_y)"/> + <param name="size_z" type="integer" value="1" label="size in the Z dimension" help="(--size_z)"/> - <param name="autobox_ligand" type="data" format="data" label="Ligand to use for autobox" optional="true" help="(--autobox_ligand)"/> - <param name="autobox_add" type="float" label="Amount of buffer space to add to auto-generated box text(default +4 on all six sides)" optional="true" help="(autobox_add)"/> - <param name="no_lig" type="select" label="no ligand; for sampling/minimizing flexible residues (Type true if you want to use it)" help="(no_lig)"> - <option value="false" selected="true">Don't use this option</option> - <option value="true">Use this option</option> - </param> - - <param name="scoring" type="select" label="specify alternative builtin scoring function" help="(--scoring)"> - <option value="default" selected="true">default</option> - <option value="ad4_scoring">ad4_scoring</option> - <option value="dkoes_fast">dkoes_fast</option> - <option value="dkoes_scoring">dkoes_scoring</option> - <option value="dkoes_scoring_old">dkoes_scoring_old</option> - <option value="vina">vina</option> - <option value="vinardo">vinardo</option> - </param> - <param name="custom_scoring" type="data" format="data" label="custom scoring function file" optional="true" help="(--custom_scoring)"/> - <param name="custom_atoms" type="data" format="data" label="custom atom type parameters file" optional="true" help="(--custom_atoms)"/> - <param name="score_only" type="select" label="score provided ligand pose" help="(--score_only)"> - <option value="false" selected="true">Don't use this option</option> - <option value="true">Use this option</option> + <param name="autobox_ligand" type="data" format="data" label="Ligand to use for autobox" optional="true" help="(--autobox_ligand)"/> + <param name="autobox_add" type="float" label="Amount of buffer space to add to auto-generated box text(default +4 on all six sides)" optional="true" help="(--autobox_add)"/> + <param name="no_lig" type="select" label="no ligand; for sampling/minimizing flexible residues (Type true if you want to use it)" help="(--no_lig)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + </section> + <section name="output_sect" title="Output" > + <param name="out_flex" type="select" label="Write flexible receptor residues" help="(--out_flex)"> + <option value="false" selected="true" >No </option> + <option value="true" >Yes </option> + </param> + <param name="log" type="select" label="Write log file" help="(--log)"> + <option value="false" selected="true" >No </option> + <option value="true" >Yes </option> + </param> + <param name="atom_terms" type="select" label="Write per-atom interaction term values" help="(--atom_terms)"> + <option value="false" selected="true" >No </option> + <option value="true" >Yes </option> + </param> + <param name="atom_term_data" type="select" label="embedded per-atom interaction terms in output sd data" help="(--atom_term_data)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + </section> + <section name="scoring_and_minimization" title="Scoring and minimization options" > + <param name="scoring" type="select" label="specify alternative builtin scoring function" help="(--scoring)"> + <option value="default" selected="true">default</option> + <option value="ad4_scoring">ad4_scoring</option> + <option value="dkoes_fast">dkoes_fast</option> + <option value="dkoes_scoring">dkoes_scoring</option> + <option value="dkoes_scoring_old">dkoes_scoring_old</option> + <option value="vina">vina</option> + <option value="vinardo">vinardo</option> </param> - <param name="local_only" type="select" label="local search only using autobox (you probably want to use --minimize)" help="(--local_only)"> - <option value="false" selected="true">Don't use this option</option> - <option value="true">Use this option</option> - </param> - <param name="minimize" type="select" label="energy minimization" help="(--minimize)"> - <option value="false" selected="true">Don't use this option</option> - <option value="true">Use this option</option> - </param> - <param name="randomize_only" type="select" label="generate random poses, attempting to avoid clashes" help="(--randomize_only)"> - <option value="false" selected="true">Don't use this option</option> - <option value="true">Use this option</option> - </param> - <param name="minimize_iters" type="integer" label="number iterations of steepest descent; default scales with rotors and usually isn't sufficient for convergence" optional="true" help="(--minimize_iters)"/> - <param name="accurate_line" type="select" label="use accurate line search" help="(--accurate_line)"> - <option value="false" selected="true">Don't use this option</option> - <option value="true">Use this option</option> - </param> - <param name="minimize_early_term" type="select" label="Stop minimization before convergence conditions are fully met" help="(--minimize_early_term)"> - <option value="false" selected="true">Don't use this option</option> - <option value="true">Use this option</option> - </param> - <param name="approximation" type="select" label="approximation (linear, spline, or exact) to use" optional="true" help="(--approximation)"> - <option value="linear">linear</option> - <option value="spline">spline</option> - <option value="exact">exact</option> - </param> - <param name="factor" type="float" label="approximation factor: higher results in a finer-grained approximation" optional="true" help="(--factor)"> - <validator type="in_range" min="0"/> - </param> - <param name="force_cap" type="float" label="max allowed force; lower values more gently minimize clashing structures" optional="true" help="(--force_cap)"/> - <param name="user_grid" type="float" label="Autodock map file for user grid data based calculations" optional="true" help="(--user_grid)"/> - <param name="user_grid_lambda" type="float" label="Scales user_grid and functional scoring" optional="true" help="(--user_grid)"/> - <param name="print_terms" type="select" label="Print all available terms with default parameterizations" help="(--print_terms)"> - <option value="false" selected="true">Don't use this option</option> - <option value="true">Use this option</option> - </param> - <param name="print_atom_types" type="select" label="Print all available atom types" help="(--print_atom_types)"> - <option value="false" selected="true">Don't use this option</option> - <option value="true">Use this option</option> - </param> - - <param name="out" type="text" label="output file name, format taken from file extension" optional="true" help="(--out)"/> - <param name="out_flex" type="text" label="output file for flexible receptor residues" optional="true" help="(--out_flex)"/> - <param name="atom_terms" type="text" label="output file for flexible receptor residues" optional="true" help="(--atom_terms)"/> - <param name="atom_term_data" type="select" label="embedded per-atom interaction terms in output sd data" help="(--atom_term_data)"> - <option value="false" selected="true">Don't use this option</option> - <option value="true">Use this option</option> - </param> - - <param name="seed" type="float" label="explicit random seed" optional="true" help="(--seed)"/> - <param name="exhaustiveness" type="integer" label="exhaustiveness of the global search (roughly proportional to time)" optional="true" help="(--exhaustiveness)"/> - <param name="num_modes" type="integer" label="exhaustiveness of the global search (roughly proportional to time)" optional="true" help="(--num_modes)"> - <validator type="in_range" min="1"/> - </param> - <param name="energy_range" type="float" label="maximum energy difference between the best binding mode and the worst one displayed (kcal/mol)" optional="true" help="(--energy_range)"/> - <param name="min_rmsd_filter" type="float" label="rmsd value used to filter final poses to remove redundancy" optional="true" help="(--min_rmsd_filter)"/> - <param name="addH" type="select" label="automatically add hydrogens in ligands (on by default)" help="(--addH)"> - <option value="false" >Don't use this option</option> - <option value="true" selected="true">Use this option</option> - </param> - + <param name="custom_scoring" type="data" format="data" label="custom scoring function file" optional="true" help="(--custom_scoring)"/> + <param name="custom_atoms" type="data" format="data" label="custom atom type parameters file" optional="true" help="(--custom_atoms)"/> + <param name="score_only" type="select" label="score provided ligand pose" help="(--score_only)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + <param name="local_only" type="select" label="local search only using autobox (you probably want to use --minimize)" help="(--local_only)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + <param name="minimize" type="select" label="energy minimization" help="(--minimize)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + <param name="randomize_only" type="select" label="generate random poses, attempting to avoid clashes" help="(--randomize_only)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + <param name="minimize_iters" type="integer" value="0" label="number iterations of steepest descent; default scales with rotors and usually isn't sufficient for convergence" help="(--minimize_iters)"/> + <param name="accurate_line" type="select" label="use accurate line search" help="(--accurate_line)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + <param name="minimize_early_term" type="select" label="Stop minimization before convergence conditions are fully met" help="(--minimize_early_term)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + <param name="approximation" type="select" label="approximation (linear, spline, or exact) to use" optional="true" help="(--approximation)"> + <option value="linear">linear</option> + <option value="spline">spline</option> + <option value="exact">exact</option> + </param> + <param name="factor" type="float" label="approximation factor: higher results in a finer-grained approximation" optional="true" help="(--factor)"> + <validator type="in_range" min="0"/> + </param> + <param name="force_cap" type="float" label="max allowed force; lower values more gently minimize clashing structures" optional="true" help="(--force_cap)"/> + <param name="user_grid" type="float" label="Autodock map file for user grid data based calculations" optional="true" help="(--user_grid)"/> + <param name="user_grid_lambda" type="float" value="-1" label="Scales user_grid and functional scoring" help="(--user_grid_lambda)"/> + <param name="print_terms" type="select" label="Print all available terms with default parameterizations" help="(--print_terms)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + <param name="print_atom_types" type="select" label="Print all available atom types" help="(--print_atom_types)"> + <option value="false" selected="true">Do not use this option</option> + <option value="true">Use this option</option> + </param> + </section> + <section name="misc" title="Misc" > + <param name="cpu" type="integer" label="the number of CPUs to use (the default is to try to detect the number of CPUs or, failing that, use 1)" optional="true" help="(--cpu)"/> + <param name="seed" type="float" label="explicit random seed" optional="true" help="(--seed)"/> + <param name="exhaustiveness" type="integer" value="8" label="exhaustiveness of the global search (roughly proportional to time)" help="(--exhaustiveness)"/> + <param name="num_modes" type="integer" value="9" label="exhaustiveness of the global search (roughly proportional to time)" help="(--num_modes)"> + <validator type="in_range" min="1"/> + </param> + <param name="energy_range" type="float" value="3" label="maximum energy difference between the best binding mode and the worst one displayed (kcal/mol)" help="(--energy_range)"/> + <param name="min_rmsd_filter" type="float" value="1" label="rmsd value used to filter final poses to remove redundancy" help="(--min_rmsd_filter)"/> + <param name="addH" type="select" label="automatically add hydrogens in ligands (on by default)" help="(--addH)"> + <option value="false" >Do not use this option</option> + <option value="true" selected="true">Use this option</option> + </param> + </section> </inputs> <outputs> - <data name="stand_output" format="data" /> - <data name="out_output" format="data" /> - <data name="out_flex_output" format="data" /> - <data name="atom_terms_output" format="data" /> + <data name="output" format="txt" /> + <data name="out_flex_output" format="txt" label="smina: flexible receptor residues"> + <filter>output_sect['out_flex']=="true"</filter> + </data> + <data name="output_log" format="txt" label="smina: log file"> + <filter>output_sect['log']=="true"</filter> + </data> + <data name="atom_terms_output" format="txt" label="smima: per-atom interaction term values"> + <filter>output_sect['atom_terms']=="true"</filter> + </data> </outputs> <tests> <test> @@ -249,7 +266,7 @@ <param name="size_z" value="28" /> <output name="stand_output" > <assert_contents> - <has_text_matching expression="Using random seed" /> + <has_text_matching expression="END" /> </assert_contents> </output> </test> @@ -335,7 +352,20 @@ </help> <citations> <citation type="bibtex"> - @misc{url = {https://sourceforge.net/projects/smina/}, } + @article{Koes2013, + doi = {10.1021/ci300604z}, + url = {http://dx.doi.org/10.1021/ci300604z}, + year = {2013}, + month = {aug}, + publisher = {American Chemical Society ({ACS})}, + volume = {53}, + number = {8}, + pages = {1893--1904}, + author = {David Ryan Koes and Matthew P. Baumgartner and Carlos J. Camacho}, + title = {Lessons Learned in Empirical Scoring with smina from the {CSAR} 2011 Benchmarking Exercise}, + journal = {Journal of Chemical Information and Modeling} + } + @misc{url = {https://sourceforge.net/projects/smina/}} </citation> </citations> </tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/lisica/database.mol2 Wed Sep 14 09:47:48 2016 -0400 @@ -0,0 +1,9992 @@ +@<TRIPOS>MOLECULE +ZINC00205726 + 37 38 0 0 0 +SMALL +NO_CHARGES + +@<TRIPOS>ATOM + 1 C1 -2.0033 3.8281 1.0379 C.2 1 <0> 0.0000 + 2 C2 -1.8312 4.9188 1.9383 C.2 1 <0> 0.0000 + 3 C3 -0.8238 3.4766 0.4192 C.2 1 <0> 0.0000 + 4 C4 -0.5263 5.3594 1.9737 C.2 1 <0> 0.0000 + 5 C5 -0.2854 1.1756 -0.2368 C.2 1 <0> 0.0000 + 6 C6 -0.0518 0.1220 -1.2587 C.2 1 <0> 0.0000 + 7 C7 0.1990 -0.7678 0.8558 C.2 1 <0> 0.0000 + 8 C8 -0.5926 2.4376 -0.5422 C.2 1 <0> 0.0000 + 9 C9 -1.6968 1.3354 2.7771 C.2 1 <0> 0.0000 + 10 C10 0.8427 5.9535 3.9885 C.3 1 <0> 0.0000 + 11 C11 0.5287 -2.2990 -1.1570 C.3 1 <0> 0.0000 + 12 C12 -3.9074 0.5782 2.4090 C.3 1 <0> 0.0000 + 13 C13 0.0529 6.4577 2.7774 C.3 1 <0> 0.0000 + 14 C14 -0.2813 1.3463 2.2497 C.3 1 <0> 0.0000 + 15 N1 -0.1260 0.6029 1.0075 N.pl3 1 <0> 0.0000 + 16 N2 0.2342 -1.0190 -0.5272 N.am 1 <0> 0.0000 + 17 O1 -0.1110 0.2789 -2.4658 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0.0000 + 12 C12 -8.6471 -0.4061 0.1204 C.2 1 <0> 0.0000 + 13 C13 -7.0361 -0.4295 -2.6287 C.3 1 <0> 0.0000 + 14 C14 -0.6477 -2.2737 -0.6980 C.3 1 <0> 0.0000 + 15 C15 -10.1977 -1.4245 1.7894 C.3 1 <0> 0.0000 + 16 C16 -6.7748 0.3649 -1.3301 C.3 1 <0> 0.0000 + 17 N1 -12.0920 -2.4058 0.5697 N.2 1 <0> 0.0000 + 18 N2 -8.8873 -1.2387 1.2101 N.am 1 <0> 0.0000 + 19 N3 -7.3063 -0.4217 -0.2191 N.am 1 <0> 0.0000 + 20 O1 -9.5118 0.2514 -0.4573 O.2 1 <0> 0.0000 + 21 O2 -12.4746 -3.6685 0.1332 O.3 1 <0> 0.0000 + 22 O3 -4.4653 -0.2422 -1.0740 O.3 1 <0> 0.0000 + 23 O4 -1.9469 -1.7020 -0.8313 O.3 1 <0> 0.0000 + 24 H1 -0.0727 2.4286 -0.4146 H 1 <0> 0.0000 + 25 H2 -2.2605 3.5796 -0.6314 H 1 <0> 0.0000 + 26 H3 0.0807 -0.0287 -0.5067 H 1 <0> 0.0000 + 27 H4 -9.6244 -4.3867 1.5764 H 1 <0> 0.0000 + 28 H5 -5.2410 2.9539 -1.0253 H 1 <0> 0.0000 + 29 H6 -11.7193 -5.5960 0.2053 H 1 <0> 0.0000 + 30 H7 -6.4059 -1.3251 -2.6589 H 1 <0> 0.0000 + 31 H8 -8.0815 -0.7473 -2.7122 H 1 <0> 0.0000 + 32 H9 -6.8109 0.1723 -3.5163 H 1 <0> 0.0000 + 33 H10 -0.7203 -3.3625 -0.7559 H 1 <0> 0.0000 + 34 H11 -0.2148 -1.9772 0.2607 H 1 <0> 0.0000 + 35 H12 -0.0140 -1.9093 -1.5100 H 1 <0> 0.0000 + 36 H13 -10.7661 -0.4999 1.6411 H 1 <0> 0.0000 + 37 H14 -10.0706 -1.5586 2.8688 H 1 <0> 0.0000 + 38 H15 -7.4455 1.2509 -1.3733 H 1 <0> 0.0000 + 39 H16 -8.1037 -1.7396 1.6173 H 1 <0> 0.0000 + 40 H17 -6.6495 -0.9506 0.3315 H 1 <0> 0.0000 +@<TRIPOS>BOND + 1 1 2 ar + 2 1 3 ar + 3 2 7 ar + 4 3 9 ar + 5 4 6 2 + 6 4 10 1 + 7 5 7 1 + 8 5 11 2 + 9 6 21 1 + 10 7 8 ar + 11 8 9 ar + 12 8 22 1 + 13 9 23 1 + 14 10 15 1 + 15 10 17 2 + 16 11 16 1 + 17 11 22 1 + 18 12 18 am + 19 12 19 am + 20 12 20 2 + 21 13 16 1 + 22 14 23 1 + 23 15 18 1 + 24 16 19 1 + 25 17 21 1 + 26 1 24 1 + 27 2 25 1 + 28 3 26 1 + 29 4 27 1 + 30 5 28 1 + 31 6 29 1 + 32 13 30 1 + 33 13 31 1 + 34 13 32 1 + 35 14 33 1 + 36 14 34 1 + 37 14 35 1 + 38 15 36 1 + 39 15 37 1 + 40 16 38 1 + 41 18 39 1 + 42 19 40 1 +@<TRIPOS>MOLECULE +ZINC48088125 + 44 45 0 0 0 +SMALL +NO_CHARGES + +@<TRIPOS>ATOM + 1 C1 -0.6621 -1.2027 -4.8426 C.ar 1 <0> 0.0000 + 2 C2 0.8204 -0.9176 -2.9564 C.ar 1 <0> 0.0000 + 3 C3 -0.4506 -1.1871 -3.4640 C.ar 1 <0> 0.0000 + 4 C4 1.6684 -0.6795 -5.2061 C.ar 1 <0> 0.0000 + 5 C5 0.3974 -0.9490 -5.7137 C.ar 1 <0> 0.0000 + 6 C6 1.8799 -0.6639 -3.8275 C.ar 1 <0> 0.0000 + 7 C7 -1.5658 -1.4541 -2.5474 C.2 1 <0> 0.0000 + 8 C8 -0.6686 1.7649 -0.6163 C.2 1 <0> 0.0000 + 9 C9 -3.2893 0.2091 0.0784 C.3 1 <0> 0.0000 + 10 C10 -3.1116 1.6957 -0.2347 C.3 1 <0> 0.0000 + 11 C11 -3.4524 -0.6051 -1.1985 C.3 1 <0> 0.0000 + 12 C12 -2.1240 1.0339 -2.4916 C.3 1 <0> 0.0000 + 13 C13 -2.0257 1.9540 -1.2768 C.3 1 <0> 0.0000 + 14 C14 2.8039 -0.4080 -6.1399 C.3 1 <0> 0.0000 + 15 C15 -0.2093 0.2634 -7.6676 C.3 1 <0> 0.0000 + 16 C16 3.2399 -0.4069 -1.8935 C.3 1 <0> 0.0000 + 17 N1 -2.3325 -0.3711 -2.1085 N.am 1 <0> 0.0000 + 18 N2 0.3105 2.5917 -1.1142 N.am 1 <0> 0.0000 + 19 O1 -1.7415 -2.6310 -2.2359 O.2 1 <0> 0.0000 + 20 O2 -0.4907 0.9539 0.2892 O.2 1 <0> 0.0000 + 21 O3 0.1722 -0.9678 -7.0575 O.3 1 <0> 0.0000 + 22 O4 3.1148 -0.4025 -3.3140 O.3 1 <0> 0.0000 + 23 H1 -1.6513 -1.4122 -5.2431 H 1 <0> 0.0000 + 24 H2 0.9904 -0.9046 -1.8822 H 1 <0> 0.0000 + 25 H3 -2.4160 -0.1533 0.6342 H 1 <0> 0.0000 + 26 H4 -4.1627 0.0687 0.7249 H 1 <0> 0.0000 + 27 H5 -4.0638 2.0861 -0.6167 H 1 <0> 0.0000 + 28 H6 -2.8978 2.2387 0.6938 H 1 <0> 0.0000 + 29 H7 -3.5328 -1.6687 -0.9515 H 1 <0> 0.0000 + 30 H8 -4.3706 -0.3200 -1.7252 H 1 <0> 0.0000 + 31 H9 -2.9904 1.3193 -3.1011 H 1 <0> 0.0000 + 32 H10 -1.2381 1.1445 -3.1231 H 1 <0> 0.0000 + 33 H11 -2.0581 2.9882 -1.5927 H 1 <0> 0.0000 + 34 H12 2.8696 0.6645 -6.3539 H 1 <0> 0.0000 + 35 H13 3.7566 -0.7389 -5.7098 H 1 <0> 0.0000 + 36 H14 2.6748 -0.9473 -7.0859 H 1 <0> 0.0000 + 37 H15 -0.3576 0.1093 -8.7393 H 1 <0> 0.0000 + 38 H16 0.5705 1.0108 -7.5007 H 1 <0> 0.0000 + 39 H17 -1.1438 0.6081 -7.2186 H 1 <0> 0.0000 + 40 H18 4.2735 -0.1847 -1.6173 H 1 <0> 0.0000 + 41 H19 2.9499 -1.3862 -1.5043 H 1 <0> 0.0000 + 42 H20 2.5811 0.3584 -1.4763 H 1 <0> 0.0000 + 43 H21 0.0688 3.2415 -1.8552 H 1 <0> 0.0000 + 44 H22 1.2653 2.5783 -0.7704 H 1 <0> 0.0000 +@<TRIPOS>BOND + 1 1 3 ar + 2 1 5 ar + 3 2 3 ar + 4 2 6 ar + 5 3 7 1 + 6 4 5 ar + 7 4 6 ar + 8 4 14 1 + 9 5 21 1 + 10 6 22 1 + 11 7 17 am + 12 7 19 2 + 13 8 13 1 + 14 8 18 am + 15 8 20 2 + 16 9 10 1 + 17 9 11 1 + 18 10 13 1 + 19 11 17 1 + 20 12 13 1 + 21 12 17 1 + 22 15 21 1 + 23 16 22 1 + 24 1 23 1 + 25 2 24 1 + 26 9 25 1 + 27 9 26 1 + 28 10 27 1 + 29 10 28 1 + 30 11 29 1 + 31 11 30 1 + 32 12 31 1 + 33 12 32 1 + 34 13 33 1 + 35 14 34 1 + 36 14 35 1 + 37 14 36 1 + 38 15 37 1 + 39 15 38 1 + 40 15 39 1 + 41 16 40 1 + 42 16 41 1 + 43 16 42 1 + 44 18 43 1 + 45 18 44 1
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/lisica/output.txt Wed Sep 14 09:47:48 2016 -0400 @@ -0,0 +1,103 @@ +0.545455 ZINC57271411 +0.53125 ZINC03481363 +0.485714 ZINC72060510 +0.484848 ZINC65292537 +0.472222 ZINC72441611 +0.470588 ZINC65375610 +0.46875 ZINC69419311 +0.454545 ZINC69323649 +0.444444 ZINC06606875 +0.441176 ZINC72346693 +0.441176 ZINC71281140 +0.441176 ZINC08087469 +0.428571 ZINC67842136 +0.424242 ZINC79370047 +0.4 ZINC77322510 +0.4 ZINC72002643 +0.394737 ZINC06394508 +0.388889 ZINC77454550 +0.387097 ZINC72147362 +0.378378 ZINC19293202 +0.375 ZINC02796227 +0.371429 ZINC69367382 +0.363636 ZINC47581862 +0.352941 ZINC48088125 +0.352941 ZINC08274681 +0.35 ZINC72453362 +0.344828 ZINC72190422 +0.342857 ZINC71498716 +0.333333 ZINC77488577 +0.333333 ZINC72367876 +0.333333 ZINC71549640 +0.333333 ZINC65513427 +0.333333 ZINC16957259 +0.333333 ZINC06742088 +0.333333 ZINC03339242 +0.333333 ZINC02779238 +0.324324 ZINC72234467 +0.324324 ZINC07054345 +0.323529 ZINC71979376 +0.322581 ZINC83319646 +0.321429 ZINC72201502 +0.314286 ZINC72172717 +0.314286 ZINC48343076 +0.311111 ZINC71963183 +0.305556 ZINC83173705 +0.30303 ZINC07522413 +0.302326 ZINC72392868 +0.3 ZINC77914743 +0.3 ZINC65534036 +0.3 ZINC65395084 +0.297297 ZINC72755164 +0.297297 ZINC72472882 +0.297297 ZINC52643824 +0.297297 ZINC06678583 +0.295455 ZINC72092480 +0.294118 ZINC03426686 +0.285714 ZINC72370511 +0.285714 ZINC70948092 +0.285714 ZINC19328158 +0.282051 ZINC71858523 +0.277778 ZINC74558893 +0.277778 ZINC48567140 +0.272727 ZINC00110318 +0.27027 ZINC67834297 +0.268293 ZINC06807237 +0.264706 ZINC77107611 +0.264706 ZINC71996452 +0.264706 ZINC07800766 +0.263158 ZINC77952398 +0.263158 ZINC72135181 +0.261905 ZINC71919013 +0.257143 ZINC71790351 +0.257143 ZINC04667239 +0.25641 ZINC31820077 +0.25 ZINC78773859 +0.25 ZINC77407482 +0.25 ZINC76086892 +0.25 ZINC72324671 +0.25 ZINC06719422 +0.243902 ZINC73668070 +0.243902 ZINC72421623 +0.243243 ZINC72290346 +0.236842 ZINC75125399 +0.230769 ZINC71479656 +0.230769 ZINC67674610 +0.205128 ZINC67909110 +0.195122 ZINC72404066 +0.195122 ZINC72168650 +0.194444 ZINC75156350 +0.191489 ZINC04010293 +0.184211 ZINC02782238 +0.181818 ZINC69699688 +0.175 ZINC72426115 +0.171429 ZINC72308968 +0.170732 ZINC23792296 +0.166667 ZINC67514210 +0.151515 ZINC75162573 +0.146341 ZINC72435482 +0.128205 ZINC67640948 +0.125 ZINC75765461 +0.125 ZINC69970250 +0.125 ZINC00205726 +0.09375 ZINC00801655
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/lisica/reference.mol2 Wed Sep 14 09:47:48 2016 -0400 @@ -0,0 +1,96 @@ +@<TRIPOS>MOLECULE +ZINC89846137 + 43 45 0 0 0 +SMALL +NO_CHARGES + +@<TRIPOS>ATOM + 1 C1 -4.8686 -0.2979 4.3193 C.ar 1 <0> 0.0000 + 2 C2 -5.2281 0.2613 3.0931 C.ar 1 <0> 0.0000 + 3 C3 -3.6819 -1.0219 4.4345 C.ar 1 <0> 0.0000 + 4 C4 -5.2017 -4.5260 -1.7818 C.ar 1 <0> 0.0000 + 5 C5 -3.1564 -3.7787 -2.8283 C.ar 1 <0> 0.0000 + 6 C6 -5.6738 -4.9658 -3.0184 C.ar 1 <0> 0.0000 + 7 C7 -3.6284 -4.2186 -4.0650 C.ar 1 <0> 0.0000 + 8 C8 -4.4009 0.0965 1.9821 C.ar 1 <0> 0.0000 + 9 C9 -2.8548 -1.1868 3.3235 C.ar 1 <0> 0.0000 + 10 C10 -6.5167 -6.0765 -6.9908 C.2 1 <0> 0.0000 + 11 C11 -6.5512 -5.8457 -5.6385 C.2 1 <0> 0.0000 + 12 C12 -3.9430 -3.9324 -1.6867 C.ar 1 <0> 0.0000 + 13 C13 -4.8872 -4.8122 -4.1600 C.ar 1 <0> 0.0000 + 14 C14 -3.2142 -0.6275 2.0973 C.ar 1 <0> 0.0000 + 15 C15 -3.4397 -3.4641 -0.3697 C.2 1 <0> 0.0000 + 16 C16 -0.2485 -1.0636 -0.1144 C.3 1 <0> 0.0000 + 17 C17 -1.4205 -3.0307 1.0054 C.3 1 <0> 0.0000 + 18 C18 -1.1456 -1.5255 1.0297 C.3 1 <0> 0.0000 + 19 N1 -5.3325 -5.6249 -7.5039 N.2 1 <0> 0.0000 + 20 N2 -4.6217 -5.1162 -6.5033 N.2 1 <0> 0.0000 + 21 N3 -5.3541 -5.2497 -5.3858 N.pl3 1 <0> 0.0000 + 22 N4 -2.3938 -0.7910 0.9960 N.pl3 1 <0> 0.0000 + 23 N5 -2.0618 -3.4382 -0.2239 N.am 1 <0> 0.0000 + 24 O1 -4.2448 -3.1526 0.5040 O.2 1 <0> 0.0000 + 25 H1 -5.5129 -0.1697 5.1843 H 1 <0> 0.0000 + 26 H2 -6.1519 0.8248 3.0035 H 1 <0> 0.0000 + 27 H3 -3.4022 -1.4574 5.3895 H 1 <0> 0.0000 + 28 H4 -5.8229 -4.6510 -0.8986 H 1 <0> 0.0000 + 29 H5 -2.1744 -3.3170 -2.7657 H 1 <0> 0.0000 + 30 H6 -6.6570 -5.4265 -3.0786 H 1 <0> 0.0000 + 31 H7 -3.0047 -4.0930 -4.9467 H 1 <0> 0.0000 + 32 H8 -4.6901 0.5362 1.0310 H 1 <0> 0.0000 + 33 H9 -1.9323 -1.7528 3.4254 H 1 <0> 0.0000 + 34 H10 -7.2704 -6.5362 -7.6119 H 1 <0> 0.0000 + 35 H11 -7.2912 -6.0471 -4.8763 H 1 <0> 0.0000 + 36 H12 -0.6942 -1.2711 -1.0934 H 1 <0> 0.0000 + 37 H13 -0.0807 0.0178 -0.0585 H 1 <0> 0.0000 + 38 H14 0.7269 -1.5590 -0.0693 H 1 <0> 0.0000 + 39 H15 -2.0672 -3.3081 1.8454 H 1 <0> 0.0000 + 40 H16 -0.4828 -3.5856 1.1188 H 1 <0> 0.0000 + 41 H17 -0.6408 -1.2882 1.9736 H 1 <0> 0.0000 + 42 H18 -2.6746 -0.3766 0.1169 H 1 <0> 0.0000 + 43 H19 -1.4600 -3.7706 -0.9704 H 1 <0> 0.0000 +@<TRIPOS>BOND + 1 1 2 ar + 2 1 3 ar + 3 2 8 ar + 4 3 9 ar + 5 4 6 ar + 6 4 12 ar + 7 5 7 ar + 8 5 12 ar + 9 6 13 ar + 10 7 13 ar + 11 8 14 ar + 12 9 14 ar + 13 10 11 2 + 14 10 19 1 + 15 11 21 1 + 16 12 15 1 + 17 13 21 1 + 18 14 22 1 + 19 15 23 am + 20 15 24 2 + 21 16 18 1 + 22 17 18 1 + 23 17 23 1 + 24 18 22 1 + 25 19 20 2 + 26 20 21 1 + 27 1 25 1 + 28 2 26 1 + 29 3 27 1 + 30 4 28 1 + 31 5 29 1 + 32 6 30 1 + 33 7 31 1 + 34 8 32 1 + 35 9 33 1 + 36 10 34 1 + 37 11 35 1 + 38 16 36 1 + 39 16 37 1 + 40 16 38 1 + 41 17 39 1 + 42 17 40 1 + 43 18 41 1 + 44 22 42 1 + 45 23 43 1
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/psovina/ligand.pdbqt Wed Sep 14 09:47:48 2016 -0400 @@ -0,0 +1,66 @@ +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C5_5 and C7_7 +REMARK 2 A between atoms: C9_9 and N13_13 +REMARK 3 A between atoms: N13_13 and C14_14 +REMARK 4 A between atoms: C16_16 and N21_21 +REMARK I between atoms: N21_21 and C22_22 +REMARK 5 A between atoms: C22_22 and C23_23 +REMARK 6 A between atoms: C27_26 and C46_30 +REMARK 7 A between atoms: C46_30 and N48_31 +ROOT +HETATM 1 C1 STI 202 15.290 78.984 63.105 1.00 0.00 -0.001 A +HETATM 2 C2 STI 202 14.162 78.322 62.514 1.00 0.00 0.095 A +HETATM 3 N3 STI 202 14.348 77.405 61.475 1.00 0.00 -0.243 NA +HETATM 4 C4 STI 202 15.604 77.088 60.967 1.00 0.00 0.097 A +HETATM 5 C5 STI 202 16.790 77.718 61.516 1.00 0.00 0.020 A +HETATM 6 C6 STI 202 16.610 78.678 62.599 1.00 0.00 0.057 A +ENDROOT +BRANCH 5 7 +HETATM 7 C7 STI 202 18.135 77.365 60.950 1.00 0.00 0.099 A +HETATM 8 N8 STI 202 18.991 76.649 61.763 1.00 0.00 -0.061 NA +HETATM 9 C9 STI 202 20.233 76.272 61.350 1.00 0.00 0.728 A +HETATM 10 N10 STI 202 20.667 76.608 60.078 1.00 0.00 -0.059 NA +HETATM 11 C11 STI 202 19.854 77.325 59.216 1.00 0.00 0.119 A +HETATM 12 C12 STI 202 18.556 77.729 59.622 1.00 0.00 0.041 A +BRANCH 9 13 +HETATM 13 N13 STI 202 21.026 75.546 62.243 1.00 0.00 -0.190 N +HETATM 14 H STI 202 20.822 74.493 62.382 1.00 0.00 0.184 HD +BRANCH 13 15 +HETATM 15 C14 STI 202 22.078 76.132 62.968 1.00 0.00 0.052 A +HETATM 16 C15 STI 202 21.784 76.754 64.221 1.00 0.00 0.087 A +HETATM 17 C16 STI 202 22.842 77.373 65.022 1.00 0.00 0.042 A +HETATM 18 C17 STI 202 24.173 77.343 64.522 1.00 0.00 0.013 A +HETATM 19 C18 STI 202 24.483 76.718 63.261 1.00 0.00 -0.002 A +HETATM 20 C19 STI 202 23.455 76.105 62.465 1.00 0.00 -0.009 A +HETATM 21 C20 STI 202 23.868 75.449 61.126 1.00 0.00 0.032 C +BRANCH 17 22 +HETATM 22 N21 STI 202 22.625 78.015 66.297 1.00 0.00 -0.325 N +HETATM 23 C22 STI 202 21.459 78.556 66.802 1.00 0.00 0.253 C +HETATM 24 O29 STI 202 20.459 78.777 66.146 1.00 0.00 -0.268 OA +HETATM 25 H STI 202 23.491 78.080 66.943 1.00 0.00 0.169 HD +BRANCH 23 26 +HETATM 26 C23 STI 202 21.395 78.922 68.248 1.00 0.00 0.034 A +HETATM 27 C25 STI 202 22.608 78.977 69.064 1.00 0.00 0.036 A +HETATM 28 C26 STI 202 22.516 79.314 70.461 1.00 0.00 0.029 A +HETATM 29 C27 STI 202 21.216 79.597 71.045 1.00 0.00 -0.011 A +HETATM 30 C28 STI 202 20.031 79.541 70.215 1.00 0.00 -0.007 A +HETATM 31 C29 STI 202 20.112 79.211 68.845 1.00 0.00 -0.000 A +BRANCH 29 32 +HETATM 32 C46 STI 202 21.035 79.941 72.527 1.00 0.00 0.273 C +BRANCH 32 33 +HETATM 33 N48 STI 202 21.864 81.048 73.091 1.00 0.00 0.145 N +HETATM 34 C49 STI 202 23.277 80.579 73.421 1.00 0.00 0.286 C +HETATM 35 C50 STI 202 24.142 81.743 73.995 1.00 0.00 0.286 C +HETATM 36 N51 STI 202 23.461 82.314 75.230 1.00 0.00 0.143 N +HETATM 37 C52 STI 202 22.054 82.791 74.907 1.00 0.00 0.286 C +HETATM 38 C54 STI 202 24.311 83.368 75.810 1.00 0.00 0.285 C +HETATM 39 C53 STI 202 21.211 81.634 74.310 1.00 0.00 0.286 C +ENDBRANCH 32 33 +ENDBRANCH 29 32 +ENDBRANCH 23 26 +ENDBRANCH 17 22 +ENDBRANCH 13 15 +ENDBRANCH 9 13 +ENDBRANCH 5 7 +TORSDOF 7
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/psovina/protein.pdbqt Wed Sep 14 09:47:48 2016 -0400 @@ -0,0 +1,2704 @@ +REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 +ATOM 1 N MET B 225 8.895 115.777 72.069 1.00 66.21 -0.058 N +ATOM 2 HN1 MET B 225 9.110 116.757 71.885 1.00 0.00 0.276 HD +ATOM 3 HN2 MET B 225 8.532 115.302 71.243 1.00 0.00 0.276 HD +ATOM 4 HN3 MET B 225 9.737 115.217 72.203 1.00 0.00 0.276 HD +ATOM 5 CA MET B 225 7.964 115.677 73.229 1.00 67.57 0.256 C +ATOM 6 C MET B 225 8.577 116.332 74.473 1.00 67.86 0.259 C +ATOM 7 O MET B 225 9.799 116.348 74.640 1.00 65.18 -0.271 OA +ATOM 8 CB MET B 225 7.641 114.206 73.505 1.00 69.59 0.051 C +ATOM 9 CG MET B 225 6.364 113.982 74.294 1.00 74.31 0.060 C +ATOM 10 SD MET B 225 5.924 112.234 74.408 1.00 78.96 -0.139 SA +ATOM 11 CE MET B 225 5.398 111.927 72.771 1.00 75.85 0.069 C +ATOM 12 N ASP B 226 7.720 116.875 75.335 1.00 67.79 -0.337 N +ATOM 13 HN ASP B 226 6.722 116.819 75.133 1.00 0.00 0.164 HD +ATOM 14 CA ASP B 226 8.152 117.550 76.561 1.00 65.70 0.170 C +ATOM 15 C ASP B 226 8.642 116.583 77.638 1.00 60.19 0.255 C +ATOM 16 O ASP B 226 7.934 115.651 78.012 1.00 58.11 -0.270 OA +ATOM 17 CB ASP B 226 7.001 118.404 77.109 1.00 72.35 0.129 C +ATOM 18 CG ASP B 226 7.265 118.916 78.515 1.00 77.69 0.188 C +ATOM 19 OD1 ASP B 226 8.325 119.540 78.739 1.00 80.27 -0.647 OA +ATOM 20 OD2 ASP B 226 6.406 118.698 79.397 1.00 80.93 -0.647 OA +ATOM 21 N PRO B 227 9.864 116.804 78.156 1.00 57.95 -0.312 N +ATOM 22 CA PRO B 227 10.484 115.970 79.194 1.00 56.85 0.163 C +ATOM 23 C PRO B 227 9.616 115.766 80.431 1.00 59.80 0.251 C +ATOM 24 O PRO B 227 9.603 114.682 81.013 1.00 60.52 -0.271 OA +ATOM 25 CB PRO B 227 11.767 116.724 79.522 1.00 56.20 0.034 C +ATOM 26 CG PRO B 227 12.113 117.376 78.233 1.00 58.49 0.027 C +ATOM 27 CD PRO B 227 10.774 117.891 77.754 1.00 57.18 0.105 C +ATOM 28 N SER B 228 8.899 116.812 80.833 1.00 61.30 -0.336 N +ATOM 29 HN SER B 228 8.956 117.684 80.308 1.00 0.00 0.164 HD +ATOM 30 CA SER B 228 8.032 116.744 82.007 1.00 64.43 0.189 C +ATOM 31 C SER B 228 6.834 115.817 81.792 1.00 66.62 0.254 C +ATOM 32 O SER B 228 6.408 115.119 82.714 1.00 66.74 -0.270 OA +ATOM 33 CB SER B 228 7.537 118.146 82.373 1.00 61.78 0.169 C +ATOM 34 OG SER B 228 8.629 119.010 82.648 1.00 60.05 -0.380 OA +ATOM 35 HG SER B 228 8.322 119.880 82.875 1.00 0.00 0.211 HD +ATOM 36 N SER B 229 6.299 115.818 80.574 1.00 68.62 -0.335 N +ATOM 37 HN SER B 229 6.705 116.422 79.859 1.00 0.00 0.164 HD +ATOM 38 CA SER B 229 5.151 114.985 80.225 1.00 71.77 0.189 C +ATOM 39 C SER B 229 5.192 113.597 80.847 1.00 72.94 0.257 C +ATOM 40 O SER B 229 6.250 112.971 80.936 1.00 73.97 -0.270 OA +ATOM 41 CB SER B 229 5.040 114.835 78.708 1.00 73.74 0.169 C +ATOM 42 OG SER B 229 4.090 113.836 78.376 1.00 73.66 -0.380 OA +ATOM 43 HG SER B 229 4.021 113.743 77.433 1.00 0.00 0.211 HD +ATOM 44 N PRO B 230 4.028 113.098 81.287 1.00 74.05 -0.312 N +ATOM 45 CA PRO B 230 3.893 111.777 81.908 1.00 73.39 0.163 C +ATOM 46 C PRO B 230 4.091 110.662 80.885 1.00 71.08 0.251 C +ATOM 47 O PRO B 230 4.531 109.563 81.220 1.00 72.24 -0.271 OA +ATOM 48 CB PRO B 230 2.462 111.792 82.449 1.00 73.99 0.034 C +ATOM 49 CG PRO B 230 2.173 113.250 82.650 1.00 75.89 0.027 C +ATOM 50 CD PRO B 230 2.775 113.861 81.418 1.00 75.12 0.105 C +ATOM 51 N ASN B 231 3.760 110.964 79.635 1.00 68.00 -0.337 N +ATOM 52 HN ASN B 231 3.418 111.903 79.429 1.00 0.00 0.164 HD +ATOM 53 CA ASN B 231 3.868 110.001 78.549 1.00 66.50 0.169 C +ATOM 54 C ASN B 231 5.108 110.248 77.689 1.00 62.44 0.251 C +ATOM 55 O ASN B 231 5.112 109.945 76.493 1.00 59.31 -0.271 OA +ATOM 56 CB ASN B 231 2.616 110.086 77.671 1.00 70.63 0.119 C +ATOM 57 CG ASN B 231 1.334 110.071 78.485 1.00 75.81 0.230 C +ATOM 58 ND2 ASN B 231 0.331 110.814 78.027 1.00 75.51 -0.369 N +ATOM 59 1HD2 ASN B 231 0.402 111.373 77.177 1.00 0.00 0.159 HD +ATOM 60 2HD2 ASN B 231 -0.530 110.804 78.574 1.00 0.00 0.159 HD +ATOM 61 OD1 ASN B 231 1.248 109.395 79.513 1.00 78.04 -0.273 OA +ATOM 62 N TYR B 232 6.161 110.794 78.291 1.00 55.60 -0.337 N +ATOM 63 HN TYR B 232 6.122 111.013 79.286 1.00 0.00 0.164 HD +ATOM 64 CA TYR B 232 7.370 111.079 77.529 1.00 49.85 0.164 C +ATOM 65 C TYR B 232 7.984 109.837 76.889 1.00 45.78 0.251 C +ATOM 66 O TYR B 232 8.133 108.792 77.522 1.00 43.52 -0.271 OA +ATOM 67 CB TYR B 232 8.434 111.756 78.400 1.00 45.84 0.058 C +ATOM 68 CG TYR B 232 9.658 112.166 77.601 1.00 40.92 -0.020 A +ATOM 69 CD1 TYR B 232 9.637 113.299 76.789 1.00 34.85 -0.002 A +ATOM 70 CD2 TYR B 232 10.815 111.384 77.608 1.00 39.96 -0.002 A +ATOM 71 CE1 TYR B 232 10.738 113.640 75.999 1.00 39.84 0.024 A +ATOM 72 CE2 TYR B 232 11.922 111.719 76.827 1.00 34.61 0.024 A +ATOM 73 CZ TYR B 232 11.876 112.843 76.027 1.00 34.91 0.089 A +ATOM 74 OH TYR B 232 12.964 113.174 75.259 1.00 37.48 -0.359 OA +ATOM 75 HH TYR B 232 13.742 112.629 75.278 1.00 0.00 0.217 HD +ATOM 76 N ASP B 233 8.331 109.970 75.618 1.00 44.38 -0.337 N +ATOM 77 HN ASP B 233 8.146 110.856 75.148 1.00 0.00 0.164 HD +ATOM 78 CA ASP B 233 8.966 108.899 74.867 1.00 44.16 0.170 C +ATOM 79 C ASP B 233 10.040 109.600 74.057 1.00 41.65 0.251 C +ATOM 80 O ASP B 233 9.730 110.435 73.207 1.00 42.40 -0.271 OA +ATOM 81 CB ASP B 233 7.971 108.224 73.924 1.00 49.77 0.129 C +ATOM 82 CG ASP B 233 8.572 107.027 73.212 1.00 56.17 0.188 C +ATOM 83 OD1 ASP B 233 9.699 107.150 72.683 1.00 58.30 -0.647 OA +ATOM 84 OD2 ASP B 233 7.919 105.964 73.178 1.00 59.83 -0.647 OA +ATOM 85 N LYS B 234 11.299 109.278 74.329 1.00 40.05 -0.338 N +ATOM 86 HN LYS B 234 11.493 108.576 75.043 1.00 0.00 0.164 HD +ATOM 87 CA LYS B 234 12.409 109.909 73.625 1.00 37.62 0.159 C +ATOM 88 C LYS B 234 12.375 109.653 72.124 1.00 38.66 0.251 C +ATOM 89 O LYS B 234 12.900 110.447 71.343 1.00 41.84 -0.271 OA +ATOM 90 CB LYS B 234 13.744 109.414 74.195 1.00 39.42 0.032 C +ATOM 91 CG LYS B 234 13.990 107.927 74.006 1.00 38.82 0.004 C +ATOM 92 CD LYS B 234 15.290 107.476 74.663 1.00 43.01 0.032 C +ATOM 93 CE LYS B 234 15.545 105.988 74.421 1.00 41.65 0.206 C +ATOM 94 NZ LYS B 234 16.740 105.477 75.160 1.00 39.76 -0.064 N +ATOM 95 HZ1 LYS B 234 16.910 104.484 74.999 1.00 0.00 0.275 HD +ATOM 96 HZ2 LYS B 234 16.666 105.677 76.157 1.00 0.00 0.275 HD +ATOM 97 HZ3 LYS B 234 17.569 106.030 74.941 1.00 0.00 0.275 HD +ATOM 98 N TRP B 235 11.752 108.553 71.713 1.00 38.60 -0.337 N +ATOM 99 HN TRP B 235 11.312 107.938 72.398 1.00 0.00 0.164 HD +ATOM 100 CA TRP B 235 11.688 108.212 70.294 1.00 38.95 0.164 C +ATOM 101 C TRP B 235 10.681 109.014 69.472 1.00 43.39 0.251 C +ATOM 102 O TRP B 235 10.825 109.136 68.251 1.00 40.63 -0.271 OA +ATOM 103 CB TRP B 235 11.416 106.717 70.135 1.00 39.35 0.060 C +ATOM 104 CG TRP B 235 12.536 105.863 70.657 1.00 36.65 -0.001 A +ATOM 105 CD1 TRP B 235 12.543 105.126 71.807 1.00 35.18 0.068 A +ATOM 106 CD2 TRP B 235 13.819 105.666 70.045 1.00 35.82 0.013 A +ATOM 107 CE2 TRP B 235 14.550 104.794 70.879 1.00 36.56 0.056 A +ATOM 108 CE3 TRP B 235 14.420 106.144 68.871 1.00 37.90 0.001 A +ATOM 109 NE1 TRP B 235 13.748 104.479 71.947 1.00 39.42 -0.352 N +ATOM 110 HE1 TRP B 235 14.004 103.864 72.720 1.00 0.00 0.166 HD +ATOM 111 CZ2 TRP B 235 15.861 104.382 70.576 1.00 40.60 0.017 A +ATOM 112 CZ3 TRP B 235 15.722 105.738 68.569 1.00 42.36 0.000 A +ATOM 113 CH2 TRP B 235 16.427 104.863 69.422 1.00 39.02 0.002 A +ATOM 114 N GLU B 236 9.674 109.575 70.133 1.00 43.19 -0.338 N +ATOM 115 HN GLU B 236 9.610 109.457 71.144 1.00 0.00 0.164 HD +ATOM 116 CA GLU B 236 8.657 110.358 69.437 1.00 43.64 0.160 C +ATOM 117 C GLU B 236 9.267 111.614 68.836 1.00 46.68 0.251 C +ATOM 118 O GLU B 236 10.049 112.300 69.492 1.00 49.88 -0.271 OA +ATOM 119 CB GLU B 236 7.537 110.738 70.407 1.00 45.36 0.043 C +ATOM 120 CG GLU B 236 6.782 109.542 70.973 1.00 49.21 0.100 C +ATOM 121 CD GLU B 236 5.810 108.933 69.975 1.00 49.72 0.185 C +ATOM 122 OE1 GLU B 236 5.305 107.817 70.230 1.00 50.59 -0.647 OA +ATOM 123 OE2 GLU B 236 5.544 109.575 68.939 1.00 47.80 -0.647 OA +ATOM 124 N MET B 237 8.918 111.919 67.588 1.00 48.00 -0.337 N +ATOM 125 HN MET B 237 8.269 111.317 67.081 1.00 0.00 0.164 HD +ATOM 126 CA MET B 237 9.457 113.108 66.942 1.00 53.79 0.160 C +ATOM 127 C MET B 237 8.411 113.878 66.142 1.00 55.92 0.251 C +ATOM 128 O MET B 237 7.283 113.419 65.974 1.00 55.89 -0.271 OA +ATOM 129 CB MET B 237 10.635 112.733 66.039 1.00 55.54 0.043 C +ATOM 130 CG MET B 237 10.258 112.021 64.755 1.00 61.06 0.060 C +ATOM 131 SD MET B 237 11.726 111.575 63.795 1.00 72.12 -0.139 SA +ATOM 132 CE MET B 237 12.077 113.124 62.956 1.00 70.36 0.069 C +ATOM 133 N GLU B 238 8.798 115.056 65.660 1.00 60.34 -0.338 N +ATOM 134 HN GLU B 238 9.750 115.372 65.846 1.00 0.00 0.164 HD +ATOM 135 CA GLU B 238 7.913 115.916 64.874 1.00 65.70 0.160 C +ATOM 136 C GLU B 238 7.861 115.421 63.436 1.00 66.78 0.251 C +ATOM 137 O GLU B 238 8.877 115.434 62.740 1.00 66.60 -0.271 OA +ATOM 138 CB GLU B 238 8.434 117.359 64.871 1.00 68.39 0.043 C +ATOM 139 CG GLU B 238 8.697 117.958 66.243 1.00 74.19 0.100 C +ATOM 140 CD GLU B 238 7.425 118.304 66.991 1.00 78.42 0.185 C +ATOM 141 OE1 GLU B 238 6.625 119.105 66.462 1.00 80.71 -0.647 OA +ATOM 142 OE2 GLU B 238 7.229 117.779 68.109 1.00 80.67 -0.647 OA +ATOM 143 N ARG B 239 6.688 114.986 62.984 1.00 68.99 -0.338 N +ATOM 144 HN ARG B 239 5.873 114.988 63.598 1.00 0.00 0.164 HD +ATOM 145 CA ARG B 239 6.565 114.507 61.613 1.00 70.84 0.159 C +ATOM 146 C ARG B 239 6.873 115.668 60.676 1.00 72.21 0.251 C +ATOM 147 O ARG B 239 7.241 115.470 59.520 1.00 72.86 -0.271 OA +ATOM 148 CB ARG B 239 5.156 113.977 61.334 1.00 71.10 0.034 C +ATOM 149 CG ARG B 239 4.057 115.022 61.391 1.00 71.72 0.027 C +ATOM 150 CD ARG B 239 2.823 114.543 60.634 1.00 75.66 0.116 C +ATOM 151 NE ARG B 239 2.374 113.226 61.082 1.00 75.65 -0.212 N +ATOM 152 HE ARG B 239 2.421 112.454 60.417 1.00 0.00 0.178 HD +ATOM 153 CZ ARG B 239 1.909 112.970 62.300 1.00 77.25 0.666 C +ATOM 154 NH1 ARG B 239 1.829 113.941 63.199 1.00 79.32 -0.235 N +ATOM 155 1HH1 ARG B 239 2.119 114.887 62.950 1.00 0.00 0.174 HD +ATOM 156 2HH1 ARG B 239 1.472 113.744 64.134 1.00 0.00 0.174 HD +ATOM 157 NH2 ARG B 239 1.532 111.742 62.623 1.00 78.28 -0.235 N +ATOM 158 1HH2 ARG B 239 1.594 110.995 61.931 1.00 0.00 0.174 HD +ATOM 159 2HH2 ARG B 239 1.175 111.545 63.558 1.00 0.00 0.174 HD +ATOM 160 N THR B 240 6.727 116.882 61.195 1.00 73.37 -0.336 N +ATOM 161 HN THR B 240 6.423 116.973 62.165 1.00 0.00 0.164 HD +ATOM 162 CA THR B 240 6.988 118.086 60.419 1.00 73.68 0.186 C +ATOM 163 C THR B 240 8.463 118.164 60.036 1.00 72.58 0.253 C +ATOM 164 O THR B 240 8.812 118.732 59.003 1.00 72.44 -0.270 OA +ATOM 165 CB THR B 240 6.619 119.346 61.219 1.00 75.13 0.140 C +ATOM 166 CG2 THR B 240 6.663 120.574 60.325 1.00 76.54 0.034 C +ATOM 167 OG1 THR B 240 5.297 119.202 61.752 1.00 76.75 -0.382 OA +ATOM 168 HG1 THR B 240 5.069 119.981 62.246 1.00 0.00 0.210 HD +ATOM 169 N ASP B 241 9.326 117.593 60.872 1.00 71.66 -0.337 N +ATOM 170 HN ASP B 241 8.976 117.137 61.715 1.00 0.00 0.164 HD +ATOM 171 CA ASP B 241 10.762 117.604 60.610 1.00 72.04 0.170 C +ATOM 172 C ASP B 241 11.141 116.703 59.443 1.00 70.12 0.251 C +ATOM 173 O ASP B 241 12.275 116.741 58.966 1.00 67.35 -0.271 OA +ATOM 174 CB ASP B 241 11.541 117.159 61.852 1.00 75.25 0.129 C +ATOM 175 CG ASP B 241 11.602 118.230 62.922 1.00 78.87 0.188 C +ATOM 176 OD1 ASP B 241 12.329 118.026 63.918 1.00 81.75 -0.647 OA +ATOM 177 OD2 ASP B 241 10.929 119.273 62.773 1.00 80.99 -0.647 OA +ATOM 178 N ILE B 242 10.190 115.897 58.981 1.00 68.88 -0.338 N +ATOM 179 HN ILE B 242 9.262 115.920 59.405 1.00 0.00 0.164 HD +ATOM 180 CA ILE B 242 10.452 114.981 57.879 1.00 67.96 0.159 C +ATOM 181 C ILE B 242 9.691 115.311 56.601 1.00 67.08 0.251 C +ATOM 182 O ILE B 242 8.512 115.652 56.634 1.00 65.82 -0.271 OA +ATOM 183 CB ILE B 242 10.129 113.534 58.287 1.00 66.15 0.029 C +ATOM 184 CG1 ILE B 242 10.996 113.136 59.481 1.00 67.37 0.002 C +ATOM 185 CG2 ILE B 242 10.376 112.593 57.118 1.00 66.66 0.002 C +ATOM 186 CD1 ILE B 242 10.715 111.752 60.013 1.00 71.69 0.000 C +ATOM 187 N THR B 243 10.387 115.205 55.474 1.00 68.50 -0.336 N +ATOM 188 HN THR B 243 11.367 114.926 55.526 1.00 0.00 0.164 HD +ATOM 189 CA THR B 243 9.802 115.472 54.166 1.00 69.57 0.186 C +ATOM 190 C THR B 243 9.489 114.140 53.493 1.00 70.22 0.253 C +ATOM 191 O THR B 243 10.393 113.419 53.074 1.00 69.63 -0.270 OA +ATOM 192 CB THR B 243 10.778 116.259 53.266 1.00 68.44 0.140 C +ATOM 193 CG2 THR B 243 10.112 116.628 51.948 1.00 65.71 0.034 C +ATOM 194 OG1 THR B 243 11.191 117.453 53.940 1.00 69.70 -0.382 OA +ATOM 195 HG1 THR B 243 11.792 117.937 53.386 1.00 0.00 0.210 HD +ATOM 196 N MET B 244 8.205 113.815 53.396 1.00 71.95 -0.337 N +ATOM 197 HN MET B 244 7.499 114.453 53.764 1.00 0.00 0.164 HD +ATOM 198 CA MET B 244 7.784 112.567 52.775 1.00 73.94 0.160 C +ATOM 199 C MET B 244 7.834 112.653 51.258 1.00 76.15 0.251 C +ATOM 200 O MET B 244 7.035 113.356 50.640 1.00 77.32 -0.271 OA +ATOM 201 CB MET B 244 6.367 112.210 53.220 1.00 75.45 0.043 C +ATOM 202 CG MET B 244 6.264 111.845 54.687 1.00 75.93 0.060 C +ATOM 203 SD MET B 244 7.263 110.401 55.070 1.00 78.51 -0.139 SA +ATOM 204 CE MET B 244 6.086 109.088 54.734 1.00 74.62 0.069 C +ATOM 205 N LYS B 245 8.778 111.930 50.664 1.00 77.00 -0.338 N +ATOM 206 HN LYS B 245 9.412 111.372 51.236 1.00 0.00 0.164 HD +ATOM 207 CA LYS B 245 8.928 111.917 49.216 1.00 77.87 0.159 C +ATOM 208 C LYS B 245 8.156 110.772 48.561 1.00 78.75 0.251 C +ATOM 209 O LYS B 245 6.967 110.580 48.820 1.00 78.94 -0.271 OA +ATOM 210 CB LYS B 245 10.408 111.825 48.835 1.00 78.51 0.032 C +ATOM 211 CG LYS B 245 11.189 113.105 49.069 1.00 79.24 0.004 C +ATOM 212 CD LYS B 245 12.524 113.057 48.348 1.00 80.98 0.032 C +ATOM 213 CE LYS B 245 13.213 114.410 48.367 1.00 80.43 0.206 C +ATOM 214 NZ LYS B 245 14.430 114.414 47.509 1.00 79.56 -0.064 N +ATOM 215 HZ1 LYS B 245 14.893 115.323 47.522 1.00 0.00 0.275 HD +ATOM 216 HZ2 LYS B 245 14.216 114.117 46.557 1.00 0.00 0.275 HD +ATOM 217 HZ3 LYS B 245 15.072 113.665 47.768 1.00 0.00 0.275 HD +ATOM 218 N HIS B 246 8.850 110.015 47.716 1.00 78.80 -0.337 N +ATOM 219 HN HIS B 246 9.837 110.226 47.570 1.00 0.00 0.164 HD +ATOM 220 CA HIS B 246 8.260 108.894 46.988 1.00 78.93 0.165 C +ATOM 221 C HIS B 246 8.473 107.565 47.708 1.00 76.59 0.251 C +ATOM 222 O HIS B 246 9.345 107.448 48.566 1.00 75.62 -0.271 OA +ATOM 223 CB HIS B 246 8.886 108.817 45.595 1.00 81.37 0.077 C +ATOM 224 CG HIS B 246 10.374 108.663 45.620 1.00 84.31 0.054 A +ATOM 225 CD2 HIS B 246 11.366 109.529 45.305 1.00 85.67 0.086 A +ATOM 226 ND1 HIS B 246 10.995 107.514 46.063 1.00 86.63 -0.340 N +ATOM 227 HD1 HIS B 246 10.517 106.668 46.374 1.00 0.00 0.167 HD +ATOM 228 CE1 HIS B 246 12.305 107.680 46.021 1.00 86.24 0.151 A +ATOM 229 NE2 HIS B 246 12.557 108.894 45.565 1.00 86.74 -0.336 N +ATOM 230 HE2 HIS B 246 13.485 109.295 45.428 1.00 0.00 0.168 HD +ATOM 231 N LYS B 247 7.678 106.561 47.350 1.00 74.17 -0.338 N +ATOM 232 HN LYS B 247 6.967 106.711 46.634 1.00 0.00 0.164 HD +ATOM 233 CA LYS B 247 7.811 105.249 47.969 1.00 71.63 0.159 C +ATOM 234 C LYS B 247 9.189 104.683 47.676 1.00 71.80 0.251 C +ATOM 235 O LYS B 247 9.811 105.025 46.671 1.00 73.42 -0.271 OA +ATOM 236 CB LYS B 247 6.728 104.295 47.457 1.00 70.17 0.032 C +ATOM 237 CG LYS B 247 5.330 104.714 47.863 1.00 66.87 0.004 C +ATOM 238 CD LYS B 247 4.318 103.608 47.662 1.00 67.49 0.032 C +ATOM 239 CE LYS B 247 2.946 104.065 48.139 1.00 66.64 0.206 C +ATOM 240 NZ LYS B 247 1.922 102.995 48.044 1.00 61.51 -0.064 N +ATOM 241 HZ1 LYS B 247 1.003 103.301 48.364 1.00 0.00 0.275 HD +ATOM 242 HZ2 LYS B 247 2.222 102.156 48.541 1.00 0.00 0.275 HD +ATOM 243 HZ3 LYS B 247 1.874 102.617 47.098 1.00 0.00 0.275 HD +ATOM 244 N LEU B 248 9.665 103.820 48.564 1.00 71.17 -0.338 N +ATOM 245 HN LEU B 248 9.096 103.574 49.374 1.00 0.00 0.164 HD +ATOM 246 CA LEU B 248 10.979 103.216 48.411 1.00 71.98 0.159 C +ATOM 247 C LEU B 248 10.925 101.924 47.598 1.00 72.91 0.251 C +ATOM 248 O LEU B 248 9.996 101.128 47.742 1.00 72.43 -0.271 OA +ATOM 249 CB LEU B 248 11.579 102.936 49.790 1.00 70.53 0.032 C +ATOM 250 CG LEU B 248 12.974 103.501 50.055 1.00 71.32 0.002 C +ATOM 251 CD1 LEU B 248 12.996 104.985 49.753 1.00 68.66 0.000 C +ATOM 252 CD2 LEU B 248 13.352 103.251 51.499 1.00 72.48 0.000 C +ATOM 253 N GLY B 249 11.927 101.732 46.743 1.00 73.39 -0.336 N +ATOM 254 HN GLY B 249 12.658 102.439 46.664 1.00 0.00 0.164 HD +ATOM 255 CA GLY B 249 12.001 100.537 45.920 1.00 75.31 0.189 C +ATOM 256 C GLY B 249 10.809 100.310 45.006 1.00 76.16 0.253 C +ATOM 257 O GLY B 249 10.339 99.180 44.859 1.00 76.55 -0.270 OA +ATOM 258 N GLY B 250 10.317 101.380 44.390 1.00 75.60 -0.336 N +ATOM 259 HN GLY B 250 10.739 102.295 44.549 1.00 0.00 0.164 HD +ATOM 260 CA GLY B 250 9.183 101.255 43.492 1.00 75.30 0.189 C +ATOM 261 C GLY B 250 7.924 100.745 44.169 1.00 76.04 0.253 C +ATOM 262 O GLY B 250 6.958 100.371 43.501 1.00 76.64 -0.270 OA +ATOM 263 N GLY B 251 7.929 100.723 45.497 1.00 74.35 -0.336 N +ATOM 264 HN GLY B 251 8.756 101.033 46.006 1.00 0.00 0.164 HD +ATOM 265 CA GLY B 251 6.763 100.260 46.227 1.00 72.74 0.189 C +ATOM 266 C GLY B 251 6.818 98.793 46.606 1.00 69.43 0.253 C +ATOM 267 O GLY B 251 5.811 98.216 47.014 1.00 68.41 -0.270 OA +ATOM 268 N GLN B 252 7.992 98.185 46.475 1.00 68.49 -0.337 N +ATOM 269 HN GLN B 252 8.793 98.713 46.128 1.00 0.00 0.164 HD +ATOM 270 CA GLN B 252 8.159 96.777 46.817 1.00 68.17 0.160 C +ATOM 271 C GLN B 252 8.086 96.542 48.328 1.00 67.48 0.251 C +ATOM 272 O GLN B 252 7.977 95.399 48.777 1.00 67.41 -0.271 OA +ATOM 273 CB GLN B 252 9.497 96.256 46.282 1.00 69.08 0.042 C +ATOM 274 CG GLN B 252 10.713 96.994 46.824 1.00 70.66 0.090 C +ATOM 275 CD GLN B 252 12.026 96.398 46.350 1.00 69.75 0.227 C +ATOM 276 NE2 GLN B 252 12.788 97.177 45.590 1.00 67.16 -0.369 N +ATOM 277 1HE2 GLN B 252 13.670 96.776 45.271 1.00 0.00 0.159 HD +ATOM 278 2HE2 GLN B 252 12.518 98.126 45.330 1.00 0.00 0.159 HD +ATOM 279 OE1 GLN B 252 12.353 95.251 46.664 1.00 72.19 -0.273 OA +ATOM 280 N TYR B 253 8.141 97.620 49.110 1.00 64.75 -0.337 N +ATOM 281 HN TYR B 253 8.223 98.544 48.685 1.00 0.00 0.164 HD +ATOM 282 CA TYR B 253 8.086 97.501 50.566 1.00 59.57 0.164 C +ATOM 283 C TYR B 253 6.760 97.947 51.168 1.00 58.11 0.251 C +ATOM 284 O TYR B 253 6.618 98.019 52.388 1.00 56.11 -0.271 OA +ATOM 285 CB TYR B 253 9.213 98.311 51.210 1.00 56.06 0.058 C +ATOM 286 CG TYR B 253 10.596 97.916 50.759 1.00 52.60 -0.020 A +ATOM 287 CD1 TYR B 253 11.285 98.674 49.812 1.00 48.80 -0.002 A +ATOM 288 CD2 TYR B 253 11.222 96.785 51.281 1.00 52.19 -0.002 A +ATOM 289 CE1 TYR B 253 12.559 98.318 49.400 1.00 46.76 0.024 A +ATOM 290 CE2 TYR B 253 12.497 96.420 50.875 1.00 48.94 0.024 A +ATOM 291 CZ TYR B 253 13.161 97.189 49.936 1.00 49.30 0.089 A +ATOM 292 OH TYR B 253 14.423 96.826 49.535 1.00 45.56 -0.359 OA +ATOM 293 HH TYR B 253 14.835 96.053 49.902 1.00 0.00 0.217 HD +ATOM 294 N GLY B 254 5.787 98.246 50.318 1.00 58.14 -0.336 N +ATOM 295 HN GLY B 254 5.941 98.164 49.313 1.00 0.00 0.164 HD +ATOM 296 CA GLY B 254 4.503 98.690 50.825 1.00 62.23 0.189 C +ATOM 297 C GLY B 254 4.548 100.164 51.178 1.00 65.20 0.253 C +ATOM 298 O GLY B 254 5.215 100.946 50.496 1.00 64.94 -0.270 OA +ATOM 299 N GLU B 255 3.852 100.547 52.245 1.00 65.59 -0.337 N +ATOM 300 HN GLU B 255 3.331 99.852 52.780 1.00 0.00 0.164 HD +ATOM 301 CA GLU B 255 3.821 101.945 52.664 1.00 66.67 0.160 C +ATOM 302 C GLU B 255 5.117 102.438 53.303 1.00 64.51 0.251 C +ATOM 303 O GLU B 255 5.122 102.902 54.442 1.00 64.74 -0.271 OA +ATOM 304 CB GLU B 255 2.653 102.191 53.625 1.00 70.01 0.043 C +ATOM 305 CG GLU B 255 1.289 102.248 52.950 1.00 76.48 0.100 C +ATOM 306 CD GLU B 255 1.206 103.341 51.897 1.00 79.45 0.185 C +ATOM 307 OE1 GLU B 255 1.896 103.224 50.863 1.00 81.48 -0.647 OA +ATOM 308 OE2 GLU B 255 0.457 104.320 52.106 1.00 79.95 -0.647 OA +ATOM 309 N VAL B 256 6.214 102.326 52.566 1.00 60.20 -0.338 N +ATOM 310 HN VAL B 256 6.151 101.898 51.642 1.00 0.00 0.164 HD +ATOM 311 CA VAL B 256 7.505 102.798 53.042 1.00 60.04 0.159 C +ATOM 312 C VAL B 256 7.974 103.826 52.021 1.00 62.34 0.251 C +ATOM 313 O VAL B 256 7.960 103.561 50.818 1.00 62.39 -0.271 OA +ATOM 314 CB VAL B 256 8.546 101.665 53.131 1.00 56.64 0.029 C +ATOM 315 CG1 VAL B 256 9.869 102.224 53.643 1.00 49.24 0.002 C +ATOM 316 CG2 VAL B 256 8.042 100.563 54.047 1.00 52.11 0.002 C +ATOM 317 N TYR B 257 8.384 104.997 52.496 1.00 62.20 -0.337 N +ATOM 318 HN TYR B 257 8.393 105.156 53.503 1.00 0.00 0.164 HD +ATOM 319 CA TYR B 257 8.821 106.056 51.597 1.00 64.10 0.164 C +ATOM 320 C TYR B 257 10.240 106.521 51.859 1.00 66.09 0.251 C +ATOM 321 O TYR B 257 10.874 106.120 52.834 1.00 67.69 -0.271 OA +ATOM 322 CB TYR B 257 7.881 107.258 51.709 1.00 61.84 0.058 C +ATOM 323 CG TYR B 257 6.425 106.931 51.462 1.00 62.96 -0.020 A +ATOM 324 CD1 TYR B 257 5.710 106.117 52.342 1.00 62.76 -0.002 A +ATOM 325 CD2 TYR B 257 5.760 107.433 50.343 1.00 64.63 -0.002 A +ATOM 326 CE1 TYR B 257 4.370 105.811 52.116 1.00 62.33 0.024 A +ATOM 327 CE2 TYR B 257 4.418 107.134 50.107 1.00 64.12 0.024 A +ATOM 328 CZ TYR B 257 3.731 106.324 50.996 1.00 64.59 0.089 A +ATOM 329 OH TYR B 257 2.410 106.026 50.758 1.00 64.89 -0.359 OA +ATOM 330 HH TYR B 257 1.973 106.377 49.991 1.00 0.00 0.217 HD +ATOM 331 N GLU B 258 10.735 107.367 50.966 1.00 68.82 -0.338 N +ATOM 332 HN GLU B 258 10.164 107.632 50.163 1.00 0.00 0.164 HD +ATOM 333 CA GLU B 258 12.069 107.927 51.100 1.00 72.47 0.160 C +ATOM 334 C GLU B 258 11.837 109.232 51.842 1.00 71.83 0.251 C +ATOM 335 O GLU B 258 11.075 110.081 51.385 1.00 72.87 -0.271 OA +ATOM 336 CB GLU B 258 12.674 108.199 49.722 1.00 75.28 0.043 C +ATOM 337 CG GLU B 258 14.162 108.490 49.739 1.00 80.56 0.100 C +ATOM 338 CD GLU B 258 14.750 108.566 48.343 1.00 83.66 0.185 C +ATOM 339 OE1 GLU B 258 14.362 109.479 47.585 1.00 86.04 -0.647 OA +ATOM 340 OE2 GLU B 258 15.594 107.709 48.004 1.00 85.23 -0.647 OA +ATOM 341 N GLY B 259 12.475 109.388 52.993 1.00 70.86 -0.336 N +ATOM 342 HN GLY B 259 13.102 108.660 53.336 1.00 0.00 0.164 HD +ATOM 343 CA GLY B 259 12.275 110.600 53.759 1.00 70.19 0.189 C +ATOM 344 C GLY B 259 13.484 111.501 53.865 1.00 69.52 0.253 C +ATOM 345 O GLY B 259 14.629 111.050 53.796 1.00 70.21 -0.270 OA +ATOM 346 N VAL B 260 13.215 112.792 54.023 1.00 68.06 -0.337 N +ATOM 347 HN VAL B 260 12.241 113.093 54.043 1.00 0.00 0.164 HD +ATOM 348 CA VAL B 260 14.262 113.790 54.169 1.00 66.55 0.159 C +ATOM 349 C VAL B 260 14.114 114.408 55.549 1.00 65.01 0.251 C +ATOM 350 O VAL B 260 13.159 115.138 55.807 1.00 64.72 -0.271 OA +ATOM 351 CB VAL B 260 14.138 114.908 53.112 1.00 64.38 0.029 C +ATOM 352 CG1 VAL B 260 15.059 116.060 53.466 1.00 66.78 0.002 C +ATOM 353 CG2 VAL B 260 14.492 114.367 51.736 1.00 64.66 0.002 C +ATOM 354 N TRP B 261 15.051 114.099 56.436 1.00 65.03 -0.337 N +ATOM 355 HN TRP B 261 15.808 113.471 56.166 1.00 0.00 0.164 HD +ATOM 356 CA TRP B 261 15.018 114.639 57.786 1.00 67.45 0.164 C +ATOM 357 C TRP B 261 15.669 116.021 57.768 1.00 69.87 0.251 C +ATOM 358 O TRP B 261 16.873 116.155 57.996 1.00 68.59 -0.271 OA +ATOM 359 CB TRP B 261 15.772 113.715 58.745 1.00 66.67 0.060 C +ATOM 360 CG TRP B 261 15.539 114.031 60.192 1.00 69.46 -0.001 A +ATOM 361 CD1 TRP B 261 14.827 115.082 60.700 1.00 69.58 0.068 A +ATOM 362 CD2 TRP B 261 16.013 113.287 61.319 1.00 70.80 0.013 A +ATOM 363 CE2 TRP B 261 15.548 113.946 62.480 1.00 72.44 0.056 A +ATOM 364 CE3 TRP B 261 16.787 112.128 61.463 1.00 72.28 0.001 A +ATOM 365 NE1 TRP B 261 14.827 115.037 62.072 1.00 71.28 -0.352 N +ATOM 366 HE1 TRP B 261 14.365 115.707 62.687 1.00 0.00 0.166 HD +ATOM 367 CZ2 TRP B 261 15.830 113.482 63.771 1.00 72.51 0.017 A +ATOM 368 CZ3 TRP B 261 17.070 111.666 62.749 1.00 73.18 0.000 A +ATOM 369 CH2 TRP B 261 16.591 112.345 63.885 1.00 73.02 0.002 A +ATOM 370 N LYS B 262 14.854 117.035 57.488 1.00 71.77 -0.338 N +ATOM 371 HN LYS B 262 13.870 116.827 57.321 1.00 0.00 0.164 HD +ATOM 372 CA LYS B 262 15.285 118.430 57.405 1.00 73.50 0.159 C +ATOM 373 C LYS B 262 16.511 118.806 58.237 1.00 74.86 0.251 C +ATOM 374 O LYS B 262 17.592 119.042 57.697 1.00 74.96 -0.271 OA +ATOM 375 CB LYS B 262 14.127 119.350 57.794 1.00 73.01 0.032 C +ATOM 376 CG LYS B 262 12.908 119.250 56.896 1.00 72.52 0.004 C +ATOM 377 CD LYS B 262 11.797 120.154 57.403 1.00 71.53 0.032 C +ATOM 378 CE LYS B 262 10.548 120.038 56.551 1.00 72.13 0.206 C +ATOM 379 NZ LYS B 262 9.441 120.875 57.094 1.00 70.39 -0.064 N +ATOM 380 HZ1 LYS B 262 8.601 120.797 56.521 1.00 0.00 0.275 HD +ATOM 381 HZ2 LYS B 262 9.728 121.847 57.207 1.00 0.00 0.275 HD +ATOM 382 HZ3 LYS B 262 9.249 120.653 58.071 1.00 0.00 0.275 HD +ATOM 383 N LYS B 263 16.327 118.865 59.551 1.00 75.39 -0.338 N +ATOM 384 HN LYS B 263 15.407 118.639 59.928 1.00 0.00 0.164 HD +ATOM 385 CA LYS B 263 17.392 119.241 60.475 1.00 76.84 0.159 C +ATOM 386 C LYS B 263 18.788 118.713 60.156 1.00 74.93 0.251 C +ATOM 387 O LYS B 263 19.777 119.397 60.404 1.00 76.29 -0.271 OA +ATOM 388 CB LYS B 263 17.016 118.829 61.900 1.00 77.94 0.032 C +ATOM 389 CG LYS B 263 15.793 119.545 62.452 1.00 80.50 0.004 C +ATOM 390 CD LYS B 263 15.519 119.136 63.893 1.00 84.34 0.032 C +ATOM 391 CE LYS B 263 15.281 117.635 64.009 1.00 84.81 0.206 C +ATOM 392 NZ LYS B 263 15.065 117.209 65.418 1.00 86.07 -0.064 N +ATOM 393 HZ1 LYS B 263 14.906 116.205 65.496 1.00 0.00 0.275 HD +ATOM 394 HZ2 LYS B 263 14.308 117.738 65.852 1.00 0.00 0.275 HD +ATOM 395 HZ3 LYS B 263 15.835 117.508 66.016 1.00 0.00 0.275 HD +ATOM 396 N TYR B 264 18.875 117.505 59.612 1.00 73.15 -0.337 N +ATOM 397 HN TYR B 264 18.025 116.979 59.411 1.00 0.00 0.164 HD +ATOM 398 CA TYR B 264 20.176 116.923 59.299 1.00 70.67 0.164 C +ATOM 399 C TYR B 264 20.352 116.636 57.815 1.00 67.74 0.251 C +ATOM 400 O TYR B 264 21.359 116.053 57.408 1.00 64.60 -0.271 OA +ATOM 401 CB TYR B 264 20.377 115.623 60.086 1.00 72.77 0.058 C +ATOM 402 CG TYR B 264 20.176 115.757 61.577 1.00 75.27 -0.020 A +ATOM 403 CD1 TYR B 264 18.908 115.991 62.113 1.00 75.71 -0.002 A +ATOM 404 CD2 TYR B 264 21.256 115.663 62.455 1.00 77.83 -0.002 A +ATOM 405 CE1 TYR B 264 18.720 116.130 63.486 1.00 76.68 0.024 A +ATOM 406 CE2 TYR B 264 21.079 115.799 63.832 1.00 79.24 0.024 A +ATOM 407 CZ TYR B 264 19.809 116.033 64.339 1.00 78.85 0.089 A +ATOM 408 OH TYR B 264 19.632 116.170 65.696 1.00 78.63 -0.359 OA +ATOM 409 HH TYR B 264 20.378 116.104 66.280 1.00 0.00 0.217 HD +ATOM 410 N SER B 265 19.380 117.049 57.007 1.00 66.29 -0.336 N +ATOM 411 HN SER B 265 18.580 117.547 57.398 1.00 0.00 0.164 HD +ATOM 412 CA SER B 265 19.440 116.802 55.573 1.00 66.22 0.189 C +ATOM 413 C SER B 265 19.798 115.331 55.362 1.00 64.65 0.253 C +ATOM 414 O SER B 265 20.529 114.980 54.434 1.00 63.05 -0.270 OA +ATOM 415 CB SER B 265 20.499 117.697 54.920 1.00 68.73 0.169 C +ATOM 416 OG SER B 265 20.178 119.068 55.081 1.00 70.17 -0.380 OA +ATOM 417 HG SER B 265 20.834 119.623 54.676 1.00 0.00 0.211 HD +ATOM 418 N LEU B 266 19.276 114.479 56.241 1.00 61.41 -0.337 N +ATOM 419 HN LEU B 266 18.673 114.840 56.980 1.00 0.00 0.164 HD +ATOM 420 CA LEU B 266 19.538 113.048 56.181 1.00 57.93 0.159 C +ATOM 421 C LEU B 266 18.407 112.310 55.468 1.00 57.67 0.251 C +ATOM 422 O LEU B 266 17.225 112.548 55.740 1.00 54.50 -0.271 OA +ATOM 423 CB LEU B 266 19.683 112.484 57.598 1.00 56.97 0.032 C +ATOM 424 CG LEU B 266 20.673 111.342 57.852 1.00 59.28 0.002 C +ATOM 425 CD1 LEU B 266 20.200 110.555 59.065 1.00 57.02 0.000 C +ATOM 426 CD2 LEU B 266 20.776 110.424 56.643 1.00 58.58 0.000 C +ATOM 427 N THR B 267 18.774 111.420 54.549 1.00 55.26 -0.336 N +ATOM 428 HN THR B 267 19.765 111.291 54.346 1.00 0.00 0.164 HD +ATOM 429 CA THR B 267 17.787 110.627 53.828 1.00 52.79 0.186 C +ATOM 430 C THR B 267 17.434 109.441 54.717 1.00 50.47 0.253 C +ATOM 431 O THR B 267 18.314 108.711 55.170 1.00 48.81 -0.270 OA +ATOM 432 CB THR B 267 18.344 110.108 52.481 1.00 54.23 0.140 C +ATOM 433 CG2 THR B 267 17.377 109.106 51.842 1.00 53.50 0.034 C +ATOM 434 OG1 THR B 267 18.532 111.213 51.589 1.00 54.66 -0.382 OA +ATOM 435 HG1 THR B 267 19.132 111.834 51.985 1.00 0.00 0.210 HD +ATOM 436 N VAL B 268 16.147 109.257 54.974 1.00 48.41 -0.337 N +ATOM 437 HN VAL B 268 15.459 109.893 54.572 1.00 0.00 0.164 HD +ATOM 438 CA VAL B 268 15.701 108.161 55.822 1.00 45.25 0.159 C +ATOM 439 C VAL B 268 14.587 107.362 55.152 1.00 47.86 0.251 C +ATOM 440 O VAL B 268 14.134 107.702 54.056 1.00 44.86 -0.271 OA +ATOM 441 CB VAL B 268 15.177 108.694 57.175 1.00 44.91 0.029 C +ATOM 442 CG1 VAL B 268 16.252 109.534 57.865 1.00 43.88 0.002 C +ATOM 443 CG2 VAL B 268 13.920 109.517 56.950 1.00 36.94 0.002 C +ATOM 444 N ALA B 269 14.156 106.298 55.825 1.00 47.05 -0.338 N +ATOM 445 HN ALA B 269 14.595 106.071 56.717 1.00 0.00 0.164 HD +ATOM 446 CA ALA B 269 13.082 105.445 55.336 1.00 47.19 0.159 C +ATOM 447 C ALA B 269 11.943 105.556 56.342 1.00 48.39 0.251 C +ATOM 448 O ALA B 269 12.148 105.370 57.543 1.00 49.56 -0.271 OA +ATOM 449 CB ALA B 269 13.565 104.002 55.233 1.00 48.87 0.034 C +ATOM 450 N VAL B 270 10.745 105.858 55.857 1.00 48.12 -0.338 N +ATOM 451 HN VAL B 270 10.625 105.976 54.851 1.00 0.00 0.164 HD +ATOM 452 CA VAL B 270 9.597 106.023 56.742 1.00 49.64 0.159 C +ATOM 453 C VAL B 270 8.441 105.069 56.446 1.00 49.99 0.251 C +ATOM 454 O VAL B 270 7.790 105.174 55.411 1.00 49.78 -0.271 OA +ATOM 455 CB VAL B 270 9.047 107.467 56.667 1.00 49.44 0.029 C +ATOM 456 CG1 VAL B 270 8.094 107.719 57.826 1.00 49.97 0.002 C +ATOM 457 CG2 VAL B 270 10.195 108.468 56.670 1.00 50.87 0.002 C +ATOM 458 N LYS B 271 8.190 104.143 57.366 1.00 52.05 -0.338 N +ATOM 459 HN LYS B 271 8.780 104.097 58.197 1.00 0.00 0.164 HD +ATOM 460 CA LYS B 271 7.094 103.191 57.221 1.00 55.06 0.159 C +ATOM 461 C LYS B 271 5.859 103.854 57.822 1.00 57.88 0.251 C +ATOM 462 O LYS B 271 5.951 104.530 58.848 1.00 57.00 -0.271 OA +ATOM 463 CB LYS B 271 7.409 101.902 57.979 1.00 53.63 0.032 C +ATOM 464 CG LYS B 271 6.390 100.785 57.810 1.00 55.33 0.004 C +ATOM 465 CD LYS B 271 6.731 99.610 58.727 1.00 57.31 0.032 C +ATOM 466 CE LYS B 271 5.854 98.387 58.471 1.00 56.69 0.206 C +ATOM 467 NZ LYS B 271 6.286 97.620 57.269 1.00 56.31 -0.064 N +ATOM 468 HZ1 LYS B 271 5.700 96.803 57.098 1.00 0.00 0.275 HD +ATOM 469 HZ2 LYS B 271 7.270 97.360 57.333 1.00 0.00 0.275 HD +ATOM 470 HZ3 LYS B 271 6.329 98.220 56.446 1.00 0.00 0.275 HD +ATOM 471 N THR B 272 4.706 103.665 57.192 1.00 60.22 -0.336 N +ATOM 472 HN THR B 272 4.678 103.091 56.349 1.00 0.00 0.164 HD +ATOM 473 CA THR B 272 3.481 104.270 57.693 1.00 61.91 0.186 C +ATOM 474 C THR B 272 2.277 103.361 57.494 1.00 65.00 0.253 C +ATOM 475 O THR B 272 2.417 102.218 57.066 1.00 66.02 -0.270 OA +ATOM 476 CB THR B 272 3.222 105.626 57.000 1.00 62.24 0.140 C +ATOM 477 CG2 THR B 272 3.082 105.439 55.499 1.00 60.70 0.034 C +ATOM 478 OG1 THR B 272 2.027 106.217 57.527 1.00 62.42 -0.382 OA +ATOM 479 HG1 THR B 272 1.868 107.051 57.101 1.00 0.00 0.210 HD +ATOM 480 N LEU B 273 1.096 103.876 57.824 1.00 69.90 -0.337 N +ATOM 481 HN LEU B 273 1.060 104.828 58.189 1.00 0.00 0.164 HD +ATOM 482 CA LEU B 273 -0.150 103.131 57.683 1.00 74.23 0.159 C +ATOM 483 C LEU B 273 -1.199 103.974 56.968 1.00 78.99 0.251 C +ATOM 484 O LEU B 273 -1.450 105.117 57.351 1.00 78.83 -0.271 OA +ATOM 485 CB LEU B 273 -0.699 102.735 59.055 1.00 72.19 0.032 C +ATOM 486 CG LEU B 273 0.086 101.748 59.920 1.00 73.70 0.002 C +ATOM 487 CD1 LEU B 273 -0.610 101.601 61.267 1.00 70.32 0.000 C +ATOM 488 CD2 LEU B 273 0.185 100.404 59.215 1.00 70.64 0.000 C +ATOM 489 N LYS B 274 -1.810 103.411 55.929 1.00 85.50 -0.338 N +ATOM 490 HN LYS B 274 -1.544 102.469 55.641 1.00 0.00 0.164 HD +ATOM 491 CA LYS B 274 -2.855 104.118 55.194 1.00 91.76 0.159 C +ATOM 492 C LYS B 274 -4.045 104.161 56.149 1.00 94.47 0.251 C +ATOM 493 O LYS B 274 -3.912 103.771 57.308 1.00 95.87 -0.271 OA +ATOM 494 CB LYS B 274 -3.224 103.349 53.922 1.00 92.85 0.032 C +ATOM 495 CG LYS B 274 -4.164 104.098 52.990 1.00 96.08 0.004 C +ATOM 496 CD LYS B 274 -4.453 103.299 51.732 1.00 97.23 0.032 C +ATOM 497 CE LYS B 274 -5.304 104.098 50.759 1.00 98.90 0.206 C +ATOM 498 NZ LYS B 274 -5.600 103.325 49.521 1.00100.97 -0.064 N +ATOM 499 HZ1 LYS B 274 -6.171 103.861 48.868 1.00 0.00 0.275 HD +ATOM 500 HZ2 LYS B 274 -6.029 102.426 49.738 1.00 0.00 0.275 HD +ATOM 501 HZ3 LYS B 274 -4.744 102.991 49.078 1.00 0.00 0.275 HD +ATOM 502 N GLU B 275 -5.203 104.630 55.697 1.00 97.92 -0.338 N +ATOM 503 HN GLU B 275 -5.293 104.963 54.737 1.00 0.00 0.164 HD +ATOM 504 CA GLU B 275 -6.340 104.657 56.605 1.00100.28 0.160 C +ATOM 505 C GLU B 275 -7.215 103.424 56.425 1.00101.72 0.251 C +ATOM 506 O GLU B 275 -8.150 103.193 57.194 1.00101.97 -0.271 OA +ATOM 507 CB GLU B 275 -7.164 105.932 56.438 1.00100.43 0.043 C +ATOM 508 CG GLU B 275 -7.997 106.215 57.676 1.00100.24 0.100 C +ATOM 509 CD GLU B 275 -7.191 106.034 58.956 1.00100.38 0.185 C +ATOM 510 OE1 GLU B 275 -6.336 106.895 59.259 1.00 98.84 -0.647 OA +ATOM 511 OE2 GLU B 275 -7.402 105.016 59.653 1.00100.82 -0.647 OA +ATOM 512 N ASP B 276 -6.903 102.633 55.403 1.00103.05 -0.337 N +ATOM 513 HN ASP B 276 -6.144 102.903 54.778 1.00 0.00 0.164 HD +ATOM 514 CA ASP B 276 -7.621 101.390 55.156 1.00104.98 0.170 C +ATOM 515 C ASP B 276 -6.941 100.405 56.099 1.00105.15 0.252 C +ATOM 516 O ASP B 276 -7.049 99.186 55.950 1.00105.29 -0.271 OA +ATOM 517 CB ASP B 276 -7.434 100.930 53.706 1.00106.53 0.129 C +ATOM 518 CG ASP B 276 -8.137 101.831 52.710 1.00107.89 0.188 C +ATOM 519 OD1 ASP B 276 -9.375 101.965 52.800 1.00109.35 -0.647 OA +ATOM 520 OD2 ASP B 276 -7.454 102.403 51.834 1.00108.37 -0.647 OA +ATOM 521 N THR B 277 -6.235 100.970 57.075 1.00104.63 -0.336 N +ATOM 522 HN THR B 277 -6.218 101.988 57.135 1.00 0.00 0.164 HD +ATOM 523 CA THR B 277 -5.487 100.205 58.060 1.00103.55 0.186 C +ATOM 524 C THR B 277 -6.312 99.675 59.221 1.00103.34 0.253 C +ATOM 525 O THR B 277 -7.326 100.252 59.612 1.00102.49 -0.270 OA +ATOM 526 CB THR B 277 -4.347 101.043 58.659 1.00103.05 0.140 C +ATOM 527 CG2 THR B 277 -4.915 102.218 59.446 1.00102.80 0.034 C +ATOM 528 OG1 THR B 277 -3.566 100.226 59.541 1.00101.90 -0.382 OA +ATOM 529 HG1 THR B 277 -2.861 100.744 59.911 1.00 0.00 0.210 HD +ATOM 530 N MET B 278 -5.835 98.566 59.770 1.00103.95 -0.337 N +ATOM 531 HN MET B 278 -4.986 98.162 59.374 1.00 0.00 0.164 HD +ATOM 532 CA MET B 278 -6.448 97.891 60.902 1.00104.51 0.160 C +ATOM 533 C MET B 278 -5.283 97.213 61.612 1.00103.42 0.251 C +ATOM 534 O MET B 278 -5.470 96.346 62.466 1.00103.29 -0.271 OA +ATOM 535 CB MET B 278 -7.447 96.833 60.425 1.00107.28 0.043 C +ATOM 536 CG MET B 278 -7.691 96.811 58.918 1.00110.25 0.060 C +ATOM 537 SD MET B 278 -6.211 96.432 57.943 1.00113.17 -0.139 SA +ATOM 538 CE MET B 278 -6.224 94.642 57.973 1.00111.45 0.069 C +ATOM 539 N GLU B 279 -4.076 97.626 61.234 1.00101.14 -0.338 N +ATOM 540 HN GLU B 279 -4.013 98.357 60.526 1.00 0.00 0.164 HD +ATOM 541 CA GLU B 279 -2.840 97.083 61.784 1.00 99.12 0.160 C +ATOM 542 C GLU B 279 -2.216 97.998 62.830 1.00 96.18 0.251 C +ATOM 543 O GLU B 279 -1.084 97.776 63.254 1.00 96.31 -0.271 OA +ATOM 544 CB GLU B 279 -1.826 96.863 60.658 1.00100.60 0.043 C +ATOM 545 CG GLU B 279 -2.276 95.905 59.573 1.00103.02 0.100 C +ATOM 546 CD GLU B 279 -2.431 94.487 60.079 1.00105.50 0.185 C +ATOM 547 OE1 GLU B 279 -3.335 94.242 60.906 1.00106.49 -0.647 OA +ATOM 548 OE2 GLU B 279 -1.641 93.616 59.652 1.00107.15 -0.647 OA +ATOM 549 N VAL B 280 -2.951 99.023 63.246 1.00 92.52 -0.338 N +ATOM 550 HN VAL B 280 -3.891 99.150 62.870 1.00 0.00 0.164 HD +ATOM 551 CA VAL B 280 -2.440 99.969 64.229 1.00 89.59 0.159 C +ATOM 552 C VAL B 280 -1.720 99.314 65.406 1.00 87.63 0.251 C +ATOM 553 O VAL B 280 -0.676 99.797 65.838 1.00 86.63 -0.271 OA +ATOM 554 CB VAL B 280 -3.566 100.866 64.773 1.00 89.38 0.029 C +ATOM 555 CG1 VAL B 280 -4.129 101.724 63.653 1.00 88.74 0.002 C +ATOM 556 CG2 VAL B 280 -4.659 100.012 65.389 1.00 92.53 0.002 C +ATOM 557 N GLU B 281 -2.266 98.214 65.916 1.00 84.68 -0.338 N +ATOM 558 HN GLU B 281 -3.127 97.847 65.511 1.00 0.00 0.164 HD +ATOM 559 CA GLU B 281 -1.652 97.524 67.047 1.00 82.76 0.160 C +ATOM 560 C GLU B 281 -0.429 96.700 66.659 1.00 79.03 0.251 C +ATOM 561 O GLU B 281 0.555 96.645 67.397 1.00 77.33 -0.271 OA +ATOM 562 CB GLU B 281 -2.680 96.633 67.748 1.00 86.09 0.043 C +ATOM 563 CG GLU B 281 -3.687 97.417 68.579 1.00 91.22 0.100 C +ATOM 564 CD GLU B 281 -3.029 98.215 69.696 1.00 93.29 0.185 C +ATOM 565 OE1 GLU B 281 -3.727 99.024 70.345 1.00 93.64 -0.647 OA +ATOM 566 OE2 GLU B 281 -1.814 98.032 69.931 1.00 94.45 -0.647 OA +ATOM 567 N GLU B 282 -0.496 96.054 65.502 1.00 75.09 -0.338 N +ATOM 568 HN GLU B 282 -1.343 96.122 64.938 1.00 0.00 0.164 HD +ATOM 569 CA GLU B 282 0.618 95.251 65.025 1.00 71.97 0.160 C +ATOM 570 C GLU B 282 1.754 96.212 64.673 1.00 67.60 0.251 C +ATOM 571 O GLU B 282 2.931 95.868 64.765 1.00 64.84 -0.271 OA +ATOM 572 CB GLU B 282 0.186 94.458 63.791 1.00 76.83 0.043 C +ATOM 573 CG GLU B 282 1.125 93.337 63.389 1.00 83.01 0.100 C +ATOM 574 CD GLU B 282 0.578 92.526 62.225 1.00 88.27 0.185 C +ATOM 575 OE1 GLU B 282 -0.541 91.981 62.353 1.00 89.82 -0.647 OA +ATOM 576 OE2 GLU B 282 1.266 92.433 61.186 1.00 90.10 -0.647 OA +ATOM 577 N PHE B 283 1.376 97.424 64.276 1.00 63.09 -0.337 N +ATOM 578 HN PHE B 283 0.378 97.630 64.226 1.00 0.00 0.164 HD +ATOM 579 CA PHE B 283 2.322 98.473 63.909 1.00 59.37 0.164 C +ATOM 580 C PHE B 283 2.997 98.968 65.185 1.00 57.26 0.251 C +ATOM 581 O PHE B 283 4.224 99.035 65.268 1.00 54.76 -0.271 OA +ATOM 582 CB PHE B 283 1.581 99.638 63.240 1.00 59.27 0.058 C +ATOM 583 CG PHE B 283 2.486 100.634 62.564 1.00 59.97 -0.020 A +ATOM 584 CD1 PHE B 283 3.035 100.360 61.316 1.00 59.46 -0.004 A +ATOM 585 CD2 PHE B 283 2.785 101.849 63.173 1.00 60.33 -0.004 A +ATOM 586 CE1 PHE B 283 3.867 101.283 60.683 1.00 61.21 -0.000 A +ATOM 587 CE2 PHE B 283 3.616 102.775 62.549 1.00 58.23 -0.000 A +ATOM 588 CZ PHE B 283 4.157 102.492 61.300 1.00 59.44 -0.000 A +ATOM 589 N LEU B 284 2.178 99.301 66.179 1.00 52.71 -0.338 N +ATOM 590 HN LEU B 284 1.172 99.209 66.041 1.00 0.00 0.164 HD +ATOM 591 CA LEU B 284 2.672 99.792 67.457 1.00 53.35 0.159 C +ATOM 592 C LEU B 284 3.517 98.758 68.195 1.00 53.18 0.251 C +ATOM 593 O LEU B 284 4.391 99.110 68.991 1.00 51.48 -0.271 OA +ATOM 594 CB LEU B 284 1.499 100.250 68.324 1.00 52.15 0.032 C +ATOM 595 CG LEU B 284 0.780 101.470 67.739 1.00 54.72 0.002 C +ATOM 596 CD1 LEU B 284 -0.474 101.775 68.541 1.00 56.37 0.000 C +ATOM 597 CD2 LEU B 284 1.728 102.662 67.736 1.00 53.48 0.000 C +ATOM 598 N LYS B 285 3.261 97.482 67.931 1.00 51.93 -0.338 N +ATOM 599 HN LYS B 285 2.514 97.241 67.279 1.00 0.00 0.164 HD +ATOM 600 CA LYS B 285 4.036 96.424 68.563 1.00 53.06 0.159 C +ATOM 601 C LYS B 285 5.415 96.413 67.912 1.00 51.25 0.251 C +ATOM 602 O LYS B 285 6.429 96.187 68.571 1.00 48.02 -0.271 OA +ATOM 603 CB LYS B 285 3.359 95.066 68.366 1.00 57.20 0.032 C +ATOM 604 CG LYS B 285 4.169 93.888 68.898 1.00 63.69 0.004 C +ATOM 605 CD LYS B 285 4.454 94.027 70.390 1.00 69.42 0.032 C +ATOM 606 CE LYS B 285 5.271 92.849 70.914 1.00 71.42 0.206 C +ATOM 607 NZ LYS B 285 5.522 92.947 72.383 1.00 72.02 -0.064 N +ATOM 608 HZ1 LYS B 285 6.068 92.160 72.733 1.00 0.00 0.275 HD +ATOM 609 HZ2 LYS B 285 4.649 93.050 72.901 1.00 0.00 0.275 HD +ATOM 610 HZ3 LYS B 285 5.960 93.836 72.624 1.00 0.00 0.275 HD +ATOM 611 N GLU B 286 5.441 96.664 66.608 1.00 50.09 -0.338 N +ATOM 612 HN GLU B 286 4.565 96.839 66.116 1.00 0.00 0.164 HD +ATOM 613 CA GLU B 286 6.692 96.695 65.868 1.00 47.74 0.160 C +ATOM 614 C GLU B 286 7.551 97.848 66.389 1.00 45.82 0.251 C +ATOM 615 O GLU B 286 8.749 97.689 66.615 1.00 44.03 -0.271 OA +ATOM 616 CB GLU B 286 6.427 96.897 64.381 1.00 45.24 0.043 C +ATOM 617 CG GLU B 286 7.589 96.475 63.514 1.00 47.98 0.100 C +ATOM 618 CD GLU B 286 7.484 96.993 62.102 1.00 47.43 0.185 C +ATOM 619 OE1 GLU B 286 6.349 97.191 61.615 1.00 51.18 -0.647 OA +ATOM 620 OE2 GLU B 286 8.542 97.190 61.473 1.00 47.40 -0.647 OA +ATOM 621 N ALA B 287 6.928 99.008 66.571 1.00 43.23 -0.338 N +ATOM 622 HN ALA B 287 5.933 99.076 66.355 1.00 0.00 0.164 HD +ATOM 623 CA ALA B 287 7.629 100.186 67.071 1.00 45.43 0.159 C +ATOM 624 C ALA B 287 8.267 99.875 68.415 1.00 45.06 0.251 C +ATOM 625 O ALA B 287 9.474 100.036 68.593 1.00 44.64 -0.271 OA +ATOM 626 CB ALA B 287 6.667 101.343 67.215 1.00 41.17 0.034 C +ATOM 627 N ALA B 288 7.444 99.422 69.356 1.00 45.79 -0.338 N +ATOM 628 HN ALA B 288 6.455 99.311 69.134 1.00 0.00 0.164 HD +ATOM 629 CA ALA B 288 7.909 99.079 70.696 1.00 44.49 0.159 C +ATOM 630 C ALA B 288 9.071 98.091 70.671 1.00 42.85 0.251 C +ATOM 631 O ALA B 288 10.043 98.256 71.404 1.00 43.86 -0.271 OA +ATOM 632 CB ALA B 288 6.757 98.505 71.517 1.00 43.92 0.034 C +ATOM 633 N VAL B 289 8.966 97.064 69.834 1.00 43.67 -0.338 N +ATOM 634 HN VAL B 289 8.133 96.981 69.251 1.00 0.00 0.164 HD +ATOM 635 CA VAL B 289 10.015 96.050 69.728 1.00 44.66 0.159 C +ATOM 636 C VAL B 289 11.327 96.640 69.214 1.00 42.18 0.251 C +ATOM 637 O VAL B 289 12.409 96.283 69.683 1.00 41.46 -0.271 OA +ATOM 638 CB VAL B 289 9.596 94.904 68.774 1.00 48.14 0.029 C +ATOM 639 CG1 VAL B 289 10.755 93.931 68.582 1.00 49.47 0.002 C +ATOM 640 CG2 VAL B 289 8.385 94.176 69.340 1.00 53.04 0.002 C +ATOM 641 N MET B 290 11.229 97.538 68.242 1.00 38.63 -0.337 N +ATOM 642 HN MET B 290 10.308 97.799 67.889 1.00 0.00 0.164 HD +ATOM 643 CA MET B 290 12.418 98.157 67.671 1.00 40.62 0.160 C +ATOM 644 C MET B 290 13.174 99.021 68.680 1.00 40.97 0.251 C +ATOM 645 O MET B 290 14.370 99.269 68.521 1.00 41.99 -0.271 OA +ATOM 646 CB MET B 290 12.032 98.977 66.442 1.00 37.94 0.043 C +ATOM 647 CG MET B 290 11.593 98.114 65.263 1.00 35.51 0.060 C +ATOM 648 SD MET B 290 11.144 99.096 63.826 1.00 40.33 -0.139 SA +ATOM 649 CE MET B 290 12.791 99.594 63.254 1.00 35.00 0.069 C +ATOM 650 N LYS B 291 12.483 99.458 69.729 1.00 41.50 -0.338 N +ATOM 651 HN LYS B 291 11.496 99.216 69.815 1.00 0.00 0.164 HD +ATOM 652 CA LYS B 291 13.112 100.278 70.759 1.00 44.03 0.159 C +ATOM 653 C LYS B 291 13.929 99.425 71.730 1.00 44.63 0.251 C +ATOM 654 O LYS B 291 14.753 99.945 72.481 1.00 42.52 -0.271 OA +ATOM 655 CB LYS B 291 12.046 101.054 71.532 1.00 39.81 0.032 C +ATOM 656 CG LYS B 291 11.191 101.957 70.661 1.00 43.52 0.004 C +ATOM 657 CD LYS B 291 10.009 102.523 71.438 1.00 42.55 0.032 C +ATOM 658 CE LYS B 291 9.118 103.364 70.541 1.00 44.59 0.206 C +ATOM 659 NZ LYS B 291 7.934 103.906 71.265 1.00 46.83 -0.064 N +ATOM 660 HZ1 LYS B 291 7.335 104.471 70.662 1.00 0.00 0.275 HD +ATOM 661 HZ2 LYS B 291 8.217 104.427 72.095 1.00 0.00 0.275 HD +ATOM 662 HZ3 LYS B 291 7.404 103.159 71.714 1.00 0.00 0.275 HD +ATOM 663 N GLU B 292 13.709 98.113 71.700 1.00 47.71 -0.338 N +ATOM 664 HN GLU B 292 13.034 97.738 71.033 1.00 0.00 0.164 HD +ATOM 665 CA GLU B 292 14.409 97.194 72.597 1.00 48.45 0.160 C +ATOM 666 C GLU B 292 15.693 96.641 72.000 1.00 50.15 0.251 C +ATOM 667 O GLU B 292 16.502 96.043 72.711 1.00 50.66 -0.271 OA +ATOM 668 CB GLU B 292 13.513 96.003 72.958 1.00 50.97 0.043 C +ATOM 669 CG GLU B 292 12.121 96.353 73.442 1.00 57.08 0.100 C +ATOM 670 CD GLU B 292 12.136 97.269 74.644 1.00 64.10 0.185 C +ATOM 671 OE1 GLU B 292 12.947 97.032 75.566 1.00 68.18 -0.647 OA +ATOM 672 OE2 GLU B 292 11.329 98.222 74.672 1.00 65.90 -0.647 OA +ATOM 673 N ILE B 293 15.886 96.829 70.699 1.00 47.45 -0.338 N +ATOM 674 HN ILE B 293 15.201 97.349 70.150 1.00 0.00 0.164 HD +ATOM 675 CA ILE B 293 17.074 96.292 70.062 1.00 48.13 0.159 C +ATOM 676 C ILE B 293 18.024 97.326 69.471 1.00 47.34 0.251 C +ATOM 677 O ILE B 293 17.611 98.315 68.863 1.00 44.83 -0.271 OA +ATOM 678 CB ILE B 293 16.688 95.251 68.978 1.00 48.96 0.029 C +ATOM 679 CG1 ILE B 293 15.659 95.843 68.018 1.00 47.32 0.002 C +ATOM 680 CG2 ILE B 293 16.112 94.009 69.642 1.00 52.23 0.002 C +ATOM 681 CD1 ILE B 293 15.171 94.864 66.966 1.00 50.69 0.000 C +ATOM 682 N LYS B 294 19.312 97.082 69.675 1.00 45.70 -0.338 N +ATOM 683 HN LYS B 294 19.582 96.248 70.197 1.00 0.00 0.164 HD +ATOM 684 CA LYS B 294 20.347 97.968 69.176 1.00 48.55 0.159 C +ATOM 685 C LYS B 294 21.572 97.125 68.874 1.00 45.37 0.251 C +ATOM 686 O LYS B 294 22.109 96.456 69.752 1.00 45.93 -0.271 OA +ATOM 687 CB LYS B 294 20.693 99.034 70.219 1.00 48.34 0.032 C +ATOM 688 CG LYS B 294 21.737 100.024 69.741 1.00 57.58 0.004 C +ATOM 689 CD LYS B 294 22.142 100.990 70.844 1.00 62.78 0.032 C +ATOM 690 CE LYS B 294 23.178 101.980 70.340 1.00 64.80 0.206 C +ATOM 691 NZ LYS B 294 23.707 102.824 71.445 1.00 70.90 -0.064 N +ATOM 692 HZ1 LYS B 294 24.403 103.489 71.107 1.00 0.00 0.275 HD +ATOM 693 HZ2 LYS B 294 24.075 102.254 72.207 1.00 0.00 0.275 HD +ATOM 694 HZ3 LYS B 294 22.955 103.294 71.949 1.00 0.00 0.275 HD +ATOM 695 N HIS B 295 22.003 97.155 67.622 1.00 44.78 -0.337 N +ATOM 696 HN HIS B 295 21.510 97.731 66.939 1.00 0.00 0.164 HD +ATOM 697 CA HIS B 295 23.162 96.386 67.198 1.00 41.63 0.166 C +ATOM 698 C HIS B 295 23.667 97.022 65.915 1.00 39.81 0.254 C +ATOM 699 O HIS B 295 22.876 97.515 65.107 1.00 37.71 -0.270 OA +ATOM 700 CB HIS B 295 22.761 94.929 66.946 1.00 41.78 0.077 C +ATOM 701 CG HIS B 295 23.920 94.002 66.736 1.00 39.91 0.054 A +ATOM 702 CD2 HIS B 295 24.527 93.133 67.578 1.00 38.92 0.086 A +ATOM 703 ND1 HIS B 295 24.580 93.891 65.531 1.00 39.97 -0.340 N +ATOM 704 HD1 HIS B 295 24.363 94.423 64.688 1.00 0.00 0.167 HD +ATOM 705 CE1 HIS B 295 25.538 92.988 65.638 1.00 39.92 0.151 A +ATOM 706 NE2 HIS B 295 25.528 92.513 66.869 1.00 39.29 -0.336 N +ATOM 707 HE2 HIS B 295 26.160 91.801 67.235 1.00 0.00 0.168 HD +ATOM 708 N PRO B 296 24.993 97.035 65.712 1.00 38.89 -0.312 N +ATOM 709 CA PRO B 296 25.538 97.634 64.492 1.00 40.88 0.163 C +ATOM 710 C PRO B 296 25.086 96.924 63.218 1.00 39.02 0.251 C +ATOM 711 O PRO B 296 25.135 97.496 62.132 1.00 41.49 -0.271 OA +ATOM 712 CB PRO B 296 27.051 97.555 64.707 1.00 38.73 0.034 C +ATOM 713 CG PRO B 296 27.210 96.383 65.620 1.00 45.47 0.027 C +ATOM 714 CD PRO B 296 26.073 96.561 66.592 1.00 43.33 0.105 C +ATOM 715 N ASN B 297 24.631 95.684 63.351 1.00 36.42 -0.337 N +ATOM 716 HN ASN B 297 24.594 95.251 64.274 1.00 0.00 0.164 HD +ATOM 717 CA ASN B 297 24.186 94.942 62.183 1.00 38.46 0.169 C +ATOM 718 C ASN B 297 22.679 94.703 62.105 1.00 37.08 0.251 C +ATOM 719 O ASN B 297 22.228 93.770 61.451 1.00 37.87 -0.271 OA +ATOM 720 CB ASN B 297 24.959 93.625 62.078 1.00 35.04 0.119 C +ATOM 721 CG ASN B 297 26.440 93.849 61.790 1.00 37.96 0.230 C +ATOM 722 ND2 ASN B 297 26.739 94.379 60.608 1.00 34.80 -0.369 N +ATOM 723 1HD2 ASN B 297 26.027 94.616 59.917 1.00 0.00 0.159 HD +ATOM 724 2HD2 ASN B 297 27.729 94.529 60.415 1.00 0.00 0.159 HD +ATOM 725 OD1 ASN B 297 27.298 93.563 62.623 1.00 41.01 -0.273 OA +ATOM 726 N LEU B 298 21.915 95.563 62.778 1.00 37.90 -0.338 N +ATOM 727 HN LEU B 298 22.375 96.285 63.332 1.00 0.00 0.164 HD +ATOM 728 CA LEU B 298 20.448 95.528 62.765 1.00 35.52 0.159 C +ATOM 729 C LEU B 298 20.005 96.925 62.335 1.00 37.04 0.251 C +ATOM 730 O LEU B 298 20.478 97.921 62.885 1.00 40.44 -0.271 OA +ATOM 731 CB LEU B 298 19.885 95.220 64.160 1.00 38.34 0.032 C +ATOM 732 CG LEU B 298 19.834 93.756 64.618 1.00 40.46 0.002 C +ATOM 733 CD1 LEU B 298 19.328 93.686 66.048 1.00 46.77 0.000 C +ATOM 734 CD2 LEU B 298 18.912 92.957 63.699 1.00 43.88 0.000 C +ATOM 735 N VAL B 299 19.112 97.013 61.353 1.00 40.02 -0.338 N +ATOM 736 HN VAL B 299 18.741 96.164 60.927 1.00 0.00 0.164 HD +ATOM 737 CA VAL B 299 18.660 98.322 60.881 1.00 40.09 0.159 C +ATOM 738 C VAL B 299 18.421 99.236 62.088 1.00 41.93 0.251 C +ATOM 739 O VAL B 299 17.810 98.828 63.074 1.00 39.37 -0.271 OA +ATOM 740 CB VAL B 299 17.378 98.202 60.013 1.00 43.03 0.029 C +ATOM 741 CG1 VAL B 299 16.186 97.773 60.866 1.00 33.94 0.002 C +ATOM 742 CG2 VAL B 299 17.115 99.518 59.293 1.00 40.22 0.002 C +ATOM 743 N GLN B 300 18.929 100.463 62.006 1.00 41.69 -0.338 N +ATOM 744 HN GLN B 300 19.409 100.742 61.150 1.00 0.00 0.164 HD +ATOM 745 CA GLN B 300 18.822 101.422 63.101 1.00 42.82 0.160 C +ATOM 746 C GLN B 300 17.542 102.256 63.160 1.00 39.69 0.251 C +ATOM 747 O GLN B 300 17.201 102.974 62.220 1.00 39.77 -0.271 OA +ATOM 748 CB GLN B 300 20.039 102.358 63.073 1.00 48.28 0.042 C +ATOM 749 CG GLN B 300 20.006 103.482 64.105 1.00 54.40 0.090 C +ATOM 750 CD GLN B 300 21.277 104.319 64.106 1.00 58.81 0.227 C +ATOM 751 NE2 GLN B 300 21.805 104.591 65.295 1.00 60.51 -0.369 N +ATOM 752 1HE2 GLN B 300 22.657 105.152 65.296 1.00 0.00 0.159 HD +ATOM 753 2HE2 GLN B 300 21.395 104.256 66.167 1.00 0.00 0.159 HD +ATOM 754 OE1 GLN B 300 21.773 104.724 63.051 1.00 60.74 -0.273 OA +ATOM 755 N LEU B 301 16.834 102.153 64.277 1.00 39.92 -0.338 N +ATOM 756 HN LEU B 301 17.150 101.520 65.012 1.00 0.00 0.164 HD +ATOM 757 CA LEU B 301 15.614 102.925 64.477 1.00 38.27 0.159 C +ATOM 758 C LEU B 301 16.035 104.359 64.781 1.00 39.61 0.251 C +ATOM 759 O LEU B 301 16.908 104.585 65.617 1.00 37.55 -0.271 OA +ATOM 760 CB LEU B 301 14.817 102.362 65.657 1.00 42.60 0.032 C +ATOM 761 CG LEU B 301 13.647 103.204 66.176 1.00 44.54 0.002 C +ATOM 762 CD1 LEU B 301 12.585 103.330 65.091 1.00 47.25 0.000 C +ATOM 763 CD2 LEU B 301 13.061 102.559 67.430 1.00 42.06 0.000 C +ATOM 764 N LEU B 302 15.422 105.326 64.105 1.00 41.87 -0.338 N +ATOM 765 HN LEU B 302 14.703 105.087 63.422 1.00 0.00 0.164 HD +ATOM 766 CA LEU B 302 15.766 106.723 64.329 1.00 42.94 0.159 C +ATOM 767 C LEU B 302 14.674 107.459 65.090 1.00 46.38 0.251 C +ATOM 768 O LEU B 302 14.932 108.479 65.731 1.00 47.22 -0.271 OA +ATOM 769 CB LEU B 302 16.042 107.423 62.996 1.00 40.70 0.032 C +ATOM 770 CG LEU B 302 17.296 106.916 62.279 1.00 40.15 0.002 C +ATOM 771 CD1 LEU B 302 17.503 107.670 60.972 1.00 37.70 0.000 C +ATOM 772 CD2 LEU B 302 18.494 107.100 63.194 1.00 39.61 0.000 C +ATOM 773 N GLY B 303 13.455 106.938 65.024 1.00 46.94 -0.336 N +ATOM 774 HN GLY B 303 13.293 106.091 64.480 1.00 0.00 0.164 HD +ATOM 775 CA GLY B 303 12.353 107.569 65.723 1.00 45.87 0.189 C +ATOM 776 C GLY B 303 10.998 107.072 65.257 1.00 49.88 0.253 C +ATOM 777 O GLY B 303 10.902 106.227 64.361 1.00 48.56 -0.270 OA +ATOM 778 N VAL B 304 9.945 107.594 65.877 1.00 47.71 -0.337 N +ATOM 779 HN VAL B 304 10.094 108.276 66.621 1.00 0.00 0.164 HD +ATOM 780 CA VAL B 304 8.586 107.219 65.523 1.00 48.60 0.159 C +ATOM 781 C VAL B 304 7.653 108.412 65.673 1.00 51.43 0.251 C +ATOM 782 O VAL B 304 8.003 109.426 66.275 1.00 50.21 -0.271 OA +ATOM 783 CB VAL B 304 8.039 106.089 66.432 1.00 47.34 0.029 C +ATOM 784 CG1 VAL B 304 9.014 104.913 66.472 1.00 42.52 0.002 C +ATOM 785 CG2 VAL B 304 7.776 106.632 67.831 1.00 45.85 0.002 C +ATOM 786 N CYS B 305 6.463 108.270 65.105 1.00 53.91 -0.337 N +ATOM 787 HN CYS B 305 6.273 107.410 64.590 1.00 0.00 0.164 HD +ATOM 788 CA CYS B 305 5.416 109.275 65.178 1.00 55.79 0.171 C +ATOM 789 C CYS B 305 4.159 108.444 65.383 1.00 59.32 0.252 C +ATOM 790 O CYS B 305 3.495 108.060 64.423 1.00 60.75 -0.271 OA +ATOM 791 CB CYS B 305 5.321 110.062 63.874 1.00 54.76 0.100 C +ATOM 792 SG CYS B 305 6.755 111.082 63.524 1.00 54.65 -0.080 SA +ATOM 793 N THR B 306 3.854 108.150 66.642 1.00 63.16 -0.336 N +ATOM 794 HN THR B 306 4.442 108.507 67.395 1.00 0.00 0.164 HD +ATOM 795 CA THR B 306 2.700 107.330 66.969 1.00 66.97 0.186 C +ATOM 796 C THR B 306 1.766 107.932 68.012 1.00 69.42 0.253 C +ATOM 797 O THR B 306 1.186 107.214 68.827 1.00 70.15 -0.270 OA +ATOM 798 CB THR B 306 3.151 105.930 67.435 1.00 66.09 0.140 C +ATOM 799 CG2 THR B 306 3.688 105.130 66.259 1.00 65.86 0.034 C +ATOM 800 OG1 THR B 306 4.182 106.060 68.420 1.00 65.74 -0.382 OA +ATOM 801 HG1 THR B 306 4.460 105.198 68.707 1.00 0.00 0.210 HD +ATOM 802 N ARG B 307 1.627 109.252 67.988 1.00 72.21 -0.337 N +ATOM 803 HN ARG B 307 2.158 109.799 67.311 1.00 0.00 0.164 HD +ATOM 804 CA ARG B 307 0.729 109.934 68.912 1.00 75.89 0.159 C +ATOM 805 C ARG B 307 -0.561 110.230 68.158 1.00 77.84 0.251 C +ATOM 806 O ARG B 307 -1.656 110.158 68.713 1.00 78.89 -0.271 OA +ATOM 807 CB ARG B 307 1.337 111.249 69.396 1.00 76.46 0.034 C +ATOM 808 CG ARG B 307 2.589 111.102 70.230 1.00 77.44 0.027 C +ATOM 809 CD ARG B 307 2.928 112.426 70.891 1.00 79.57 0.116 C +ATOM 810 NE ARG B 307 1.880 112.857 71.813 1.00 81.27 -0.212 N +ATOM 811 HE ARG B 307 1.391 113.728 71.605 1.00 0.00 0.178 HD +ATOM 812 CZ ARG B 307 1.521 112.190 72.906 1.00 82.29 0.666 C +ATOM 813 NH1 ARG B 307 2.125 111.051 73.225 1.00 82.63 -0.235 N +ATOM 814 1HH1 ARG B 307 1.850 110.539 74.063 1.00 0.00 0.174 HD +ATOM 815 2HH1 ARG B 307 2.869 110.688 72.628 1.00 0.00 0.174 HD +ATOM 816 NH2 ARG B 307 0.555 112.661 73.681 1.00 82.10 -0.235 N +ATOM 817 1HH2 ARG B 307 0.280 112.149 74.519 1.00 0.00 0.174 HD +ATOM 818 2HH2 ARG B 307 0.091 113.536 73.436 1.00 0.00 0.174 HD +ATOM 819 N GLU B 308 -0.407 110.559 66.880 1.00 78.98 -0.338 N +ATOM 820 HN GLU B 308 0.537 110.590 66.495 1.00 0.00 0.164 HD +ATOM 821 CA GLU B 308 -1.527 110.877 66.006 1.00 79.65 0.160 C +ATOM 822 C GLU B 308 -1.210 110.376 64.598 1.00 79.06 0.254 C +ATOM 823 O GLU B 308 -0.045 110.289 64.212 1.00 80.11 -0.270 OA +ATOM 824 CB GLU B 308 -1.754 112.390 65.996 1.00 81.27 0.043 C +ATOM 825 CG GLU B 308 -2.140 112.950 67.358 1.00 85.08 0.100 C +ATOM 826 CD GLU B 308 -1.881 114.440 67.486 1.00 87.37 0.185 C +ATOM 827 OE1 GLU B 308 -0.704 114.849 67.396 1.00 88.19 -0.647 OA +ATOM 828 OE2 GLU B 308 -2.850 115.202 67.680 1.00 89.48 -0.647 OA +ATOM 829 N PRO B 309 -2.245 110.023 63.818 1.00 77.47 -0.312 N +ATOM 830 CA PRO B 309 -2.054 109.528 62.449 1.00 75.71 0.163 C +ATOM 831 C PRO B 309 -1.594 110.623 61.486 1.00 74.68 0.254 C +ATOM 832 O PRO B 309 -1.889 111.802 61.688 1.00 74.41 -0.270 OA +ATOM 833 CB PRO B 309 -3.437 108.992 62.081 1.00 77.33 0.034 C +ATOM 834 CG PRO B 309 -4.048 108.650 63.417 1.00 77.12 0.027 C +ATOM 835 CD PRO B 309 -3.637 109.826 64.250 1.00 76.27 0.105 C +ATOM 836 N PRO B 310 -0.864 110.247 60.422 1.00 72.24 -0.312 N +ATOM 837 CA PRO B 310 -0.454 108.879 60.077 1.00 70.36 0.163 C +ATOM 838 C PRO B 310 0.753 108.420 60.894 1.00 68.15 0.251 C +ATOM 839 O PRO B 310 1.733 109.155 61.035 1.00 66.86 -0.271 OA +ATOM 840 CB PRO B 310 -0.113 108.978 58.588 1.00 70.72 0.034 C +ATOM 841 CG PRO B 310 -0.868 110.200 58.123 1.00 73.50 0.027 C +ATOM 842 CD PRO B 310 -0.667 111.143 59.272 1.00 72.48 0.105 C +ATOM 843 N PHE B 311 0.677 107.203 61.423 1.00 63.96 -0.337 N +ATOM 844 HN PHE B 311 -0.164 106.647 61.268 1.00 0.00 0.164 HD +ATOM 845 CA PHE B 311 1.763 106.641 62.219 1.00 60.36 0.164 C +ATOM 846 C PHE B 311 3.029 106.475 61.387 1.00 57.99 0.251 C +ATOM 847 O PHE B 311 2.973 106.026 60.242 1.00 57.75 -0.271 OA +ATOM 848 CB PHE B 311 1.348 105.284 62.795 1.00 63.83 0.058 C +ATOM 849 CG PHE B 311 0.314 105.372 63.886 1.00 66.15 -0.020 A +ATOM 850 CD1 PHE B 311 -0.312 104.223 64.357 1.00 69.44 -0.004 A +ATOM 851 CD2 PHE B 311 -0.022 106.596 64.457 1.00 68.86 -0.004 A +ATOM 852 CE1 PHE B 311 -1.258 104.291 65.380 1.00 70.64 -0.000 A +ATOM 853 CE2 PHE B 311 -0.964 106.673 65.478 1.00 68.35 -0.000 A +ATOM 854 CZ PHE B 311 -1.582 105.518 65.939 1.00 68.72 -0.000 A +ATOM 855 N TYR B 312 4.167 106.845 61.972 1.00 53.44 -0.337 N +ATOM 856 HN TYR B 312 4.133 107.218 62.921 1.00 0.00 0.164 HD +ATOM 857 CA TYR B 312 5.462 106.737 61.305 1.00 49.80 0.164 C +ATOM 858 C TYR B 312 6.465 105.915 62.110 1.00 48.42 0.251 C +ATOM 859 O TYR B 312 6.414 105.879 63.339 1.00 47.96 -0.271 OA +ATOM 860 CB TYR B 312 6.100 108.117 61.106 1.00 53.86 0.058 C +ATOM 861 CG TYR B 312 5.578 108.981 59.978 1.00 56.83 -0.020 A +ATOM 862 CD1 TYR B 312 6.218 110.183 59.667 1.00 59.45 -0.002 A +ATOM 863 CD2 TYR B 312 4.459 108.619 59.231 1.00 57.92 -0.002 A +ATOM 864 CE1 TYR B 312 5.762 111.005 58.645 1.00 62.27 0.024 A +ATOM 865 CE2 TYR B 312 3.986 109.439 58.199 1.00 59.17 0.024 A +ATOM 866 CZ TYR B 312 4.645 110.631 57.913 1.00 64.08 0.089 A +ATOM 867 OH TYR B 312 4.195 111.457 56.904 1.00 63.59 -0.359 OA +ATOM 868 HH TYR B 312 4.645 112.271 56.709 1.00 0.00 0.217 HD +ATOM 869 N ILE B 313 7.377 105.261 61.396 1.00 45.91 -0.338 N +ATOM 870 HN ILE B 313 7.309 105.289 60.379 1.00 0.00 0.164 HD +ATOM 871 CA ILE B 313 8.470 104.505 61.998 1.00 44.77 0.159 C +ATOM 872 C ILE B 313 9.653 104.811 61.083 1.00 46.30 0.251 C +ATOM 873 O ILE B 313 9.748 104.297 59.966 1.00 45.95 -0.271 OA +ATOM 874 CB ILE B 313 8.217 102.993 62.042 1.00 43.93 0.029 C +ATOM 875 CG1 ILE B 313 7.037 102.687 62.971 1.00 46.60 0.002 C +ATOM 876 CG2 ILE B 313 9.466 102.286 62.566 1.00 44.15 0.002 C +ATOM 877 CD1 ILE B 313 6.732 101.206 63.129 1.00 44.84 0.000 C +ATOM 878 N ILE B 314 10.532 105.684 61.560 1.00 44.10 -0.338 N +ATOM 879 HN ILE B 314 10.391 106.061 62.497 1.00 0.00 0.164 HD +ATOM 880 CA ILE B 314 11.687 106.121 60.796 1.00 42.86 0.159 C +ATOM 881 C ILE B 314 12.951 105.361 61.152 1.00 44.59 0.251 C +ATOM 882 O ILE B 314 13.235 105.101 62.325 1.00 43.77 -0.271 OA +ATOM 883 CB ILE B 314 11.960 107.633 61.014 1.00 43.26 0.029 C +ATOM 884 CG1 ILE B 314 10.709 108.453 60.692 1.00 45.30 0.002 C +ATOM 885 CG2 ILE B 314 13.100 108.094 60.129 1.00 41.20 0.002 C +ATOM 886 CD1 ILE B 314 9.668 108.458 61.800 1.00 49.42 0.000 C +ATOM 887 N THR B 315 13.708 105.008 60.121 1.00 44.97 -0.336 N +ATOM 888 HN THR B 315 13.400 105.242 59.177 1.00 0.00 0.164 HD +ATOM 889 CA THR B 315 14.963 104.298 60.297 1.00 43.79 0.186 C +ATOM 890 C THR B 315 15.930 104.879 59.285 1.00 44.37 0.253 C +ATOM 891 O THR B 315 15.540 105.689 58.446 1.00 42.63 -0.270 OA +ATOM 892 CB THR B 315 14.809 102.788 60.025 1.00 43.24 0.140 C +ATOM 893 CG2 THR B 315 13.614 102.230 60.788 1.00 42.13 0.034 C +ATOM 894 OG1 THR B 315 14.610 102.572 58.626 1.00 40.87 -0.382 OA +ATOM 895 HG1 THR B 315 15.355 102.920 58.150 1.00 0.00 0.210 HD +ATOM 896 N GLU B 316 17.190 104.476 59.374 1.00 47.15 -0.337 N +ATOM 897 HN GLU B 316 17.454 103.821 60.111 1.00 0.00 0.164 HD +ATOM 898 CA GLU B 316 18.205 104.947 58.444 1.00 50.49 0.160 C +ATOM 899 C GLU B 316 17.896 104.412 57.052 1.00 52.53 0.251 C +ATOM 900 O GLU B 316 17.120 103.469 56.903 1.00 52.41 -0.271 OA +ATOM 901 CB GLU B 316 19.578 104.447 58.878 1.00 50.38 0.043 C +ATOM 902 CG GLU B 316 19.608 102.956 59.131 1.00 52.76 0.100 C +ATOM 903 CD GLU B 316 21.001 102.446 59.414 1.00 55.33 0.185 C +ATOM 904 OE1 GLU B 316 21.128 101.289 59.865 1.00 54.24 -0.647 OA +ATOM 905 OE2 GLU B 316 21.969 103.201 59.180 1.00 59.39 -0.647 OA +ATOM 906 N PHE B 317 18.503 105.024 56.039 1.00 53.38 -0.337 N +ATOM 907 HN PHE B 317 19.117 105.813 56.238 1.00 0.00 0.164 HD +ATOM 908 CA PHE B 317 18.321 104.606 54.652 1.00 54.44 0.164 C +ATOM 909 C PHE B 317 19.639 103.984 54.202 1.00 55.98 0.251 C +ATOM 910 O PHE B 317 20.661 104.665 54.159 1.00 57.86 -0.271 OA +ATOM 911 CB PHE B 317 18.004 105.815 53.770 1.00 56.09 0.058 C +ATOM 912 CG PHE B 317 17.780 105.473 52.320 1.00 55.20 -0.020 A +ATOM 913 CD1 PHE B 317 16.494 105.297 51.824 1.00 58.03 -0.004 A +ATOM 914 CD2 PHE B 317 18.856 105.336 51.450 1.00 57.28 -0.004 A +ATOM 915 CE1 PHE B 317 16.279 104.991 50.479 1.00 60.12 -0.000 A +ATOM 916 CE2 PHE B 317 18.654 105.030 50.104 1.00 59.44 -0.000 A +ATOM 917 CZ PHE B 317 17.363 104.858 49.617 1.00 57.35 -0.000 A +ATOM 918 N MET B 318 19.620 102.695 53.880 1.00 55.18 -0.337 N +ATOM 919 HN MET B 318 18.742 102.178 53.936 1.00 0.00 0.164 HD +ATOM 920 CA MET B 318 20.831 102.004 53.447 1.00 55.11 0.160 C +ATOM 921 C MET B 318 21.102 102.259 51.965 1.00 54.30 0.251 C +ATOM 922 O MET B 318 20.317 101.876 51.098 1.00 53.04 -0.271 OA +ATOM 923 CB MET B 318 20.702 100.503 53.713 1.00 58.18 0.043 C +ATOM 924 CG MET B 318 20.524 100.140 55.185 1.00 60.90 0.060 C +ATOM 925 SD MET B 318 21.896 100.667 56.221 1.00 63.63 -0.139 SA +ATOM 926 CE MET B 318 23.154 99.492 55.734 1.00 63.35 0.069 C +ATOM 927 N THR B 319 22.231 102.901 51.689 1.00 53.53 -0.336 N +ATOM 928 HN THR B 319 22.846 103.155 52.462 1.00 0.00 0.164 HD +ATOM 929 CA THR B 319 22.636 103.262 50.332 1.00 52.80 0.186 C +ATOM 930 C THR B 319 22.333 102.283 49.191 1.00 50.74 0.253 C +ATOM 931 O THR B 319 21.649 102.643 48.233 1.00 47.84 -0.270 OA +ATOM 932 CB THR B 319 24.149 103.582 50.283 1.00 56.49 0.140 C +ATOM 933 CG2 THR B 319 24.554 104.036 48.881 1.00 56.51 0.034 C +ATOM 934 OG1 THR B 319 24.452 104.623 51.220 1.00 55.62 -0.382 OA +ATOM 935 HG1 THR B 319 24.200 104.341 52.091 1.00 0.00 0.210 HD +ATOM 936 N TYR B 320 22.823 101.050 49.294 1.00 48.18 -0.337 N +ATOM 937 HN TYR B 320 23.330 100.778 50.136 1.00 0.00 0.164 HD +ATOM 938 CA TYR B 320 22.644 100.081 48.215 1.00 48.42 0.164 C +ATOM 939 C TYR B 320 21.425 99.155 48.175 1.00 47.26 0.251 C +ATOM 940 O TYR B 320 21.452 98.144 47.478 1.00 46.18 -0.271 OA +ATOM 941 CB TYR B 320 23.918 99.240 48.079 1.00 52.04 0.058 C +ATOM 942 CG TYR B 320 25.153 100.071 47.792 1.00 57.47 -0.020 A +ATOM 943 CD1 TYR B 320 25.736 100.848 48.789 1.00 60.26 -0.002 A +ATOM 944 CD2 TYR B 320 25.721 100.102 46.517 1.00 61.19 -0.002 A +ATOM 945 CE1 TYR B 320 26.855 101.640 48.528 1.00 64.21 0.024 A +ATOM 946 CE2 TYR B 320 26.844 100.891 46.245 1.00 63.56 0.024 A +ATOM 947 CZ TYR B 320 27.402 101.656 47.259 1.00 63.08 0.089 A +ATOM 948 OH TYR B 320 28.506 102.436 47.015 1.00 65.46 -0.359 OA +ATOM 949 HH TYR B 320 28.888 102.960 47.709 1.00 0.00 0.217 HD +ATOM 950 N GLY B 321 20.362 99.490 48.901 1.00 44.85 -0.336 N +ATOM 951 HN GLY B 321 20.387 100.329 49.481 1.00 0.00 0.164 HD +ATOM 952 CA GLY B 321 19.162 98.663 48.871 1.00 44.07 0.189 C +ATOM 953 C GLY B 321 19.242 97.295 49.527 1.00 40.43 0.253 C +ATOM 954 O GLY B 321 20.138 97.034 50.323 1.00 40.92 -0.270 OA +ATOM 955 N ASN B 322 18.303 96.413 49.193 1.00 41.21 -0.337 N +ATOM 956 HN ASN B 322 17.588 96.671 48.513 1.00 0.00 0.164 HD +ATOM 957 CA ASN B 322 18.284 95.080 49.789 1.00 40.96 0.169 C +ATOM 958 C ASN B 322 19.392 94.170 49.257 1.00 39.30 0.251 C +ATOM 959 O ASN B 322 19.801 94.266 48.095 1.00 36.04 -0.271 OA +ATOM 960 CB ASN B 322 16.907 94.426 49.597 1.00 44.57 0.119 C +ATOM 961 CG ASN B 322 16.743 93.780 48.236 1.00 48.29 0.230 C +ATOM 962 ND2 ASN B 322 15.932 94.399 47.384 1.00 47.94 -0.369 N +ATOM 963 1HD2 ASN B 322 15.444 95.264 47.617 1.00 0.00 0.159 HD +ATOM 964 2HD2 ASN B 322 15.822 93.964 46.468 1.00 0.00 0.159 HD +ATOM 965 OD1 ASN B 322 17.335 92.732 47.953 1.00 42.76 -0.273 OA +ATOM 966 N LEU B 323 19.857 93.280 50.128 1.00 36.11 -0.338 N +ATOM 967 HN LEU B 323 19.437 93.248 51.057 1.00 0.00 0.164 HD +ATOM 968 CA LEU B 323 20.935 92.348 49.826 1.00 40.45 0.159 C +ATOM 969 C LEU B 323 20.690 91.415 48.641 1.00 43.61 0.251 C +ATOM 970 O LEU B 323 21.619 91.108 47.895 1.00 43.91 -0.271 OA +ATOM 971 CB LEU B 323 21.249 91.513 51.069 1.00 39.01 0.032 C +ATOM 972 CG LEU B 323 22.407 90.523 50.966 1.00 40.68 0.002 C +ATOM 973 CD1 LEU B 323 23.714 91.274 50.715 1.00 41.15 0.000 C +ATOM 974 CD2 LEU B 323 22.484 89.709 52.250 1.00 38.09 0.000 C +ATOM 975 N LEU B 324 19.455 90.958 48.466 1.00 43.66 -0.338 N +ATOM 976 HN LEU B 324 18.713 91.240 49.107 1.00 0.00 0.164 HD +ATOM 977 CA LEU B 324 19.156 90.055 47.361 1.00 43.80 0.159 C +ATOM 978 C LEU B 324 19.513 90.715 46.035 1.00 45.76 0.251 C +ATOM 979 O LEU B 324 20.338 90.195 45.282 1.00 44.41 -0.271 OA +ATOM 980 CB LEU B 324 17.676 89.648 47.362 1.00 40.04 0.032 C +ATOM 981 CG LEU B 324 17.278 88.702 46.217 1.00 43.07 0.002 C +ATOM 982 CD1 LEU B 324 18.294 87.583 46.100 1.00 40.87 0.000 C +ATOM 983 CD2 LEU B 324 15.895 88.131 46.465 1.00 38.63 0.000 C +ATOM 984 N ASP B 325 18.894 91.858 45.754 1.00 44.48 -0.337 N +ATOM 985 HN ASP B 325 18.215 92.234 46.416 1.00 0.00 0.164 HD +ATOM 986 CA ASP B 325 19.165 92.586 44.520 1.00 45.85 0.170 C +ATOM 987 C ASP B 325 20.630 93.008 44.407 1.00 46.19 0.252 C +ATOM 988 O ASP B 325 21.212 92.989 43.321 1.00 45.31 -0.271 OA +ATOM 989 CB ASP B 325 18.274 93.824 44.422 1.00 46.82 0.129 C +ATOM 990 CG ASP B 325 16.830 93.478 44.147 1.00 53.16 0.188 C +ATOM 991 OD1 ASP B 325 16.588 92.561 43.331 1.00 51.05 -0.647 OA +ATOM 992 OD2 ASP B 325 15.937 94.129 44.731 1.00 56.50 -0.647 OA +ATOM 993 N TYR B 326 21.224 93.391 45.529 1.00 43.57 -0.337 N +ATOM 994 HN TYR B 326 20.695 93.393 46.401 1.00 0.00 0.164 HD +ATOM 995 CA TYR B 326 22.617 93.808 45.536 1.00 46.83 0.164 C +ATOM 996 C TYR B 326 23.506 92.697 44.984 1.00 45.51 0.251 C +ATOM 997 O TYR B 326 24.261 92.909 44.039 1.00 48.14 -0.271 OA +ATOM 998 CB TYR B 326 23.056 94.156 46.959 1.00 47.74 0.058 C +ATOM 999 CG TYR B 326 24.497 94.587 47.058 1.00 51.11 -0.020 A +ATOM 1000 CD1 TYR B 326 24.923 95.795 46.507 1.00 52.80 -0.002 A +ATOM 1001 CD2 TYR B 326 25.444 93.776 47.681 1.00 48.59 -0.002 A +ATOM 1002 CE1 TYR B 326 26.259 96.184 46.574 1.00 51.77 0.024 A +ATOM 1003 CE2 TYR B 326 26.780 94.155 47.753 1.00 50.33 0.024 A +ATOM 1004 CZ TYR B 326 27.180 95.359 47.198 1.00 52.60 0.089 A +ATOM 1005 OH TYR B 326 28.498 95.739 47.274 1.00 57.84 -0.359 OA +ATOM 1006 HH TYR B 326 28.772 96.565 46.893 1.00 0.00 0.217 HD +ATOM 1007 N LEU B 327 23.415 91.515 45.583 1.00 43.22 -0.338 N +ATOM 1008 HN LEU B 327 22.770 91.404 46.365 1.00 0.00 0.164 HD +ATOM 1009 CA LEU B 327 24.211 90.371 45.154 1.00 44.02 0.159 C +ATOM 1010 C LEU B 327 24.020 90.046 43.672 1.00 44.99 0.251 C +ATOM 1011 O LEU B 327 24.978 89.728 42.970 1.00 46.22 -0.271 OA +ATOM 1012 CB LEU B 327 23.848 89.143 45.991 1.00 44.34 0.032 C +ATOM 1013 CG LEU B 327 24.360 89.093 47.430 1.00 45.55 0.002 C +ATOM 1014 CD1 LEU B 327 23.612 88.015 48.197 1.00 48.00 0.000 C +ATOM 1015 CD2 LEU B 327 25.853 88.815 47.435 1.00 47.93 0.000 C +ATOM 1016 N ARG B 328 22.781 90.127 43.201 1.00 45.42 -0.338 N +ATOM 1017 HN ARG B 328 22.026 90.407 43.827 1.00 0.00 0.164 HD +ATOM 1018 CA ARG B 328 22.477 89.825 41.809 1.00 47.89 0.159 C +ATOM 1019 C ARG B 328 23.045 90.835 40.816 1.00 49.17 0.251 C +ATOM 1020 O ARG B 328 23.442 90.463 39.712 1.00 51.35 -0.271 OA +ATOM 1021 CB ARG B 328 20.960 89.727 41.612 1.00 45.50 0.034 C +ATOM 1022 CG ARG B 328 20.316 88.529 42.302 1.00 44.91 0.027 C +ATOM 1023 CD ARG B 328 18.805 88.513 42.095 1.00 45.92 0.116 C +ATOM 1024 NE ARG B 328 18.200 87.296 42.631 1.00 49.21 -0.212 N +ATOM 1025 HE ARG B 328 18.824 86.553 42.946 1.00 0.00 0.178 HD +ATOM 1026 CZ ARG B 328 16.891 87.093 42.736 1.00 49.44 0.666 C +ATOM 1027 NH1 ARG B 328 16.040 88.031 42.342 1.00 52.11 -0.235 N +ATOM 1028 1HH1 ARG B 328 16.392 88.907 41.956 1.00 0.00 0.174 HD +ATOM 1029 2HH1 ARG B 328 15.035 87.875 42.423 1.00 0.00 0.174 HD +ATOM 1030 NH2 ARG B 328 16.433 85.953 43.239 1.00 47.26 -0.235 N +ATOM 1031 1HH2 ARG B 328 17.087 85.232 43.542 1.00 0.00 0.174 HD +ATOM 1032 2HH2 ARG B 328 15.428 85.797 43.320 1.00 0.00 0.174 HD +ATOM 1033 N GLU B 329 23.099 92.103 41.214 1.00 48.97 -0.338 N +ATOM 1034 HN GLU B 329 22.798 92.340 42.159 1.00 0.00 0.164 HD +ATOM 1035 CA GLU B 329 23.579 93.168 40.332 1.00 49.49 0.160 C +ATOM 1036 C GLU B 329 24.990 93.687 40.605 1.00 47.42 0.251 C +ATOM 1037 O GLU B 329 25.404 94.684 40.017 1.00 46.12 -0.271 OA +ATOM 1038 CB GLU B 329 22.618 94.353 40.402 1.00 52.14 0.043 C +ATOM 1039 CG GLU B 329 21.156 93.985 40.282 1.00 61.85 0.100 C +ATOM 1040 CD GLU B 329 20.254 95.197 40.409 1.00 66.93 0.185 C +ATOM 1041 OE1 GLU B 329 20.322 96.080 39.527 1.00 73.06 -0.647 OA +ATOM 1042 OE2 GLU B 329 19.483 95.273 41.390 1.00 68.68 -0.647 OA +ATOM 1043 N CYS B 330 25.737 93.012 41.467 1.00 44.78 -0.337 N +ATOM 1044 HN CYS B 330 25.372 92.159 41.890 1.00 0.00 0.164 HD +ATOM 1045 CA CYS B 330 27.073 93.475 41.817 1.00 47.71 0.171 C +ATOM 1046 C CYS B 330 28.235 93.050 40.920 1.00 49.26 0.252 C +ATOM 1047 O CYS B 330 28.135 92.116 40.122 1.00 50.26 -0.271 OA +ATOM 1048 CB CYS B 330 27.402 93.034 43.236 1.00 46.81 0.100 C +ATOM 1049 SG CYS B 330 27.776 91.274 43.333 1.00 50.74 -0.080 SA +ATOM 1050 N ASN B 331 29.344 93.763 41.079 1.00 48.79 -0.337 N +ATOM 1051 HN ASN B 331 29.327 94.550 41.727 1.00 0.00 0.164 HD +ATOM 1052 CA ASN B 331 30.583 93.473 40.371 1.00 51.27 0.169 C +ATOM 1053 C ASN B 331 31.213 92.365 41.219 1.00 52.77 0.251 C +ATOM 1054 O ASN B 331 31.718 92.626 42.313 1.00 52.53 -0.271 OA +ATOM 1055 CB ASN B 331 31.491 94.705 40.380 1.00 49.05 0.119 C +ATOM 1056 CG ASN B 331 32.894 94.409 39.867 1.00 51.83 0.230 C +ATOM 1057 ND2 ASN B 331 33.593 95.452 39.436 1.00 46.57 -0.369 N +ATOM 1058 1HD2 ASN B 331 34.533 95.254 39.092 1.00 0.00 0.159 HD +ATOM 1059 2HD2 ASN B 331 33.216 96.400 39.429 1.00 0.00 0.159 HD +ATOM 1060 OD1 ASN B 331 33.350 93.261 39.875 1.00 47.55 -0.273 OA +ATOM 1061 N ARG B 332 31.185 91.133 40.726 1.00 51.62 -0.338 N +ATOM 1062 HN ARG B 332 30.778 90.962 39.806 1.00 0.00 0.164 HD +ATOM 1063 CA ARG B 332 31.733 90.027 41.494 1.00 49.92 0.159 C +ATOM 1064 C ARG B 332 33.227 90.117 41.762 1.00 53.80 0.251 C +ATOM 1065 O ARG B 332 33.756 89.367 42.583 1.00 52.49 -0.271 OA +ATOM 1066 CB ARG B 332 31.387 88.702 40.827 1.00 45.57 0.034 C +ATOM 1067 CG ARG B 332 29.894 88.495 40.690 1.00 42.61 0.027 C +ATOM 1068 CD ARG B 332 29.570 87.048 40.409 1.00 38.94 0.116 C +ATOM 1069 NE ARG B 332 28.152 86.837 40.146 1.00 39.75 -0.212 N +ATOM 1070 HE ARG B 332 27.544 87.655 40.101 1.00 0.00 0.178 HD +ATOM 1071 CZ ARG B 332 27.606 85.636 39.961 1.00 40.38 0.666 C +ATOM 1072 NH1 ARG B 332 28.364 84.550 40.018 1.00 36.74 -0.235 N +ATOM 1073 1HH1 ARG B 332 29.362 84.641 40.210 1.00 0.00 0.174 HD +ATOM 1074 2HH1 ARG B 332 27.946 83.630 39.876 1.00 0.00 0.174 HD +ATOM 1075 NH2 ARG B 332 26.310 85.518 39.711 1.00 37.28 -0.235 N +ATOM 1076 1HH2 ARG B 332 25.727 86.354 39.667 1.00 0.00 0.174 HD +ATOM 1077 2HH2 ARG B 332 25.892 84.598 39.569 1.00 0.00 0.174 HD +ATOM 1078 N GLN B 333 33.913 91.027 41.078 1.00 55.68 -0.338 N +ATOM 1079 HN GLN B 333 33.440 91.605 40.383 1.00 0.00 0.164 HD +ATOM 1080 CA GLN B 333 35.337 91.200 41.318 1.00 54.78 0.160 C +ATOM 1081 C GLN B 333 35.462 92.041 42.584 1.00 54.70 0.251 C +ATOM 1082 O GLN B 333 36.415 91.899 43.351 1.00 55.32 -0.271 OA +ATOM 1083 CB GLN B 333 36.010 91.912 40.140 1.00 56.79 0.042 C +ATOM 1084 CG GLN B 333 36.085 91.076 38.872 1.00 57.13 0.090 C +ATOM 1085 CD GLN B 333 36.856 89.782 39.073 1.00 56.63 0.227 C +ATOM 1086 NE2 GLN B 333 36.184 88.654 38.872 1.00 55.08 -0.369 N +ATOM 1087 1HE2 GLN B 333 36.702 87.785 39.007 1.00 0.00 0.159 HD +ATOM 1088 2HE2 GLN B 333 35.202 88.641 38.595 1.00 0.00 0.159 HD +ATOM 1089 OE1 GLN B 333 38.039 89.798 39.407 1.00 59.14 -0.273 OA +ATOM 1090 N GLU B 334 34.485 92.919 42.790 1.00 55.37 -0.338 N +ATOM 1091 HN GLU B 334 33.735 92.989 42.102 1.00 0.00 0.164 HD +ATOM 1092 CA GLU B 334 34.446 93.786 43.964 1.00 57.55 0.160 C +ATOM 1093 C GLU B 334 33.935 92.967 45.148 1.00 57.43 0.251 C +ATOM 1094 O GLU B 334 34.604 92.847 46.181 1.00 55.18 -0.271 OA +ATOM 1095 CB GLU B 334 33.498 94.960 43.714 1.00 62.58 0.043 C +ATOM 1096 CG GLU B 334 33.369 95.919 44.885 1.00 69.67 0.100 C +ATOM 1097 CD GLU B 334 32.207 96.879 44.721 1.00 74.32 0.185 C +ATOM 1098 OE1 GLU B 334 32.142 97.559 43.674 1.00 79.00 -0.647 OA +ATOM 1099 OE2 GLU B 334 31.359 96.954 45.639 1.00 74.17 -0.647 OA +ATOM 1100 N VAL B 335 32.738 92.407 44.982 1.00 54.23 -0.338 N +ATOM 1101 HN VAL B 335 32.241 92.562 44.105 1.00 0.00 0.164 HD +ATOM 1102 CA VAL B 335 32.112 91.581 46.008 1.00 49.67 0.159 C +ATOM 1103 C VAL B 335 32.639 90.162 45.846 1.00 47.95 0.251 C +ATOM 1104 O VAL B 335 31.941 89.282 45.350 1.00 51.25 -0.271 OA +ATOM 1105 CB VAL B 335 30.576 91.568 45.851 1.00 46.70 0.029 C +ATOM 1106 CG1 VAL B 335 29.941 90.797 46.995 1.00 45.17 0.002 C +ATOM 1107 CG2 VAL B 335 30.048 92.987 45.805 1.00 44.62 0.002 C +ATOM 1108 N SER B 336 33.882 89.954 46.264 1.00 50.19 -0.336 N +ATOM 1109 HN SER B 336 34.401 90.732 46.671 1.00 0.00 0.164 HD +ATOM 1110 CA SER B 336 34.529 88.654 46.162 1.00 50.78 0.189 C +ATOM 1111 C SER B 336 34.196 87.718 47.320 1.00 51.46 0.253 C +ATOM 1112 O SER B 336 33.421 88.061 48.212 1.00 53.78 -0.270 OA +ATOM 1113 CB SER B 336 36.046 88.838 46.062 1.00 51.89 0.169 C +ATOM 1114 OG SER B 336 36.520 89.730 47.055 1.00 52.11 -0.380 OA +ATOM 1115 HG SER B 336 37.461 89.844 46.993 1.00 0.00 0.211 HD +ATOM 1116 N ALA B 337 34.797 86.533 47.294 1.00 49.94 -0.337 N +ATOM 1117 HN ALA B 337 35.441 86.326 46.531 1.00 0.00 0.164 HD +ATOM 1118 CA ALA B 337 34.570 85.519 48.315 1.00 50.03 0.159 C +ATOM 1119 C ALA B 337 34.806 86.025 49.734 1.00 49.83 0.251 C +ATOM 1120 O ALA B 337 34.033 85.711 50.637 1.00 50.04 -0.271 OA +ATOM 1121 CB ALA B 337 35.454 84.296 48.040 1.00 46.75 0.034 C +ATOM 1122 N VAL B 338 35.870 86.801 49.933 1.00 50.24 -0.338 N +ATOM 1123 HN VAL B 338 36.480 87.029 49.148 1.00 0.00 0.164 HD +ATOM 1124 CA VAL B 338 36.176 87.330 51.258 1.00 49.68 0.159 C +ATOM 1125 C VAL B 338 35.099 88.309 51.718 1.00 48.88 0.251 C +ATOM 1126 O VAL B 338 34.864 88.471 52.912 1.00 50.22 -0.271 OA +ATOM 1127 CB VAL B 338 37.545 88.046 51.285 1.00 52.98 0.029 C +ATOM 1128 CG1 VAL B 338 37.495 89.317 50.445 1.00 54.75 0.002 C +ATOM 1129 CG2 VAL B 338 37.928 88.366 52.722 1.00 52.71 0.002 C +ATOM 1130 N VAL B 339 34.445 88.964 50.767 1.00 47.51 -0.338 N +ATOM 1131 HN VAL B 339 34.684 88.801 49.789 1.00 0.00 0.164 HD +ATOM 1132 CA VAL B 339 33.393 89.911 51.099 1.00 45.37 0.159 C +ATOM 1133 C VAL B 339 32.117 89.148 51.436 1.00 47.62 0.251 C +ATOM 1134 O VAL B 339 31.339 89.571 52.292 1.00 43.96 -0.271 OA +ATOM 1135 CB VAL B 339 33.115 90.865 49.931 1.00 45.16 0.029 C +ATOM 1136 CG1 VAL B 339 32.023 91.851 50.312 1.00 45.11 0.002 C +ATOM 1137 CG2 VAL B 339 34.392 91.600 49.556 1.00 47.25 0.002 C +ATOM 1138 N LEU B 340 31.896 88.026 50.756 1.00 46.11 -0.338 N +ATOM 1139 HN LEU B 340 32.560 87.730 50.041 1.00 0.00 0.164 HD +ATOM 1140 CA LEU B 340 30.711 87.213 51.024 1.00 45.91 0.159 C +ATOM 1141 C LEU B 340 30.838 86.664 52.445 1.00 45.38 0.251 C +ATOM 1142 O LEU B 340 29.868 86.608 53.200 1.00 41.81 -0.271 OA +ATOM 1143 CB LEU B 340 30.621 86.056 50.029 1.00 45.14 0.032 C +ATOM 1144 CG LEU B 340 30.543 86.401 48.542 1.00 43.88 0.002 C +ATOM 1145 CD1 LEU B 340 30.475 85.100 47.752 1.00 45.19 0.000 C +ATOM 1146 CD2 LEU B 340 29.323 87.287 48.250 1.00 37.44 0.000 C +ATOM 1147 N LEU B 341 32.054 86.264 52.801 1.00 45.97 -0.338 N +ATOM 1148 HN LEU B 341 32.816 86.328 52.126 1.00 0.00 0.164 HD +ATOM 1149 CA LEU B 341 32.326 85.737 54.131 1.00 49.34 0.159 C +ATOM 1150 C LEU B 341 32.064 86.840 55.159 1.00 48.11 0.251 C +ATOM 1151 O LEU B 341 31.441 86.608 56.192 1.00 48.89 -0.271 OA +ATOM 1152 CB LEU B 341 33.783 85.276 54.218 1.00 52.29 0.032 C +ATOM 1153 CG LEU B 341 34.211 84.500 55.466 1.00 56.79 0.002 C +ATOM 1154 CD1 LEU B 341 33.396 83.213 55.591 1.00 57.66 0.000 C +ATOM 1155 CD2 LEU B 341 35.694 84.184 55.369 1.00 56.52 0.000 C +ATOM 1156 N TYR B 342 32.541 88.041 54.859 1.00 45.46 -0.337 N +ATOM 1157 HN TYR B 342 33.048 88.165 53.983 1.00 0.00 0.164 HD +ATOM 1158 CA TYR B 342 32.364 89.190 55.741 1.00 46.48 0.164 C +ATOM 1159 C TYR B 342 30.890 89.517 55.933 1.00 45.88 0.251 C +ATOM 1160 O TYR B 342 30.470 89.856 57.038 1.00 46.08 -0.271 OA +ATOM 1161 CB TYR B 342 33.096 90.408 55.167 1.00 47.30 0.058 C +ATOM 1162 CG TYR B 342 32.873 91.703 55.922 1.00 55.58 -0.020 A +ATOM 1163 CD1 TYR B 342 33.197 91.816 57.275 1.00 55.84 -0.002 A +ATOM 1164 CD2 TYR B 342 32.359 92.827 55.274 1.00 56.33 -0.002 A +ATOM 1165 CE1 TYR B 342 33.016 93.019 57.963 1.00 58.12 0.024 A +ATOM 1166 CE2 TYR B 342 32.175 94.032 55.950 1.00 56.29 0.024 A +ATOM 1167 CZ TYR B 342 32.505 94.122 57.292 1.00 58.32 0.089 A +ATOM 1168 OH TYR B 342 32.324 95.315 57.958 1.00 58.50 -0.359 OA +ATOM 1169 HH TYR B 342 31.974 96.070 57.499 1.00 0.00 0.217 HD +ATOM 1170 N MET B 343 30.106 89.408 54.861 1.00 45.59 -0.337 N +ATOM 1171 HN MET B 343 30.511 89.113 53.973 1.00 0.00 0.164 HD +ATOM 1172 CA MET B 343 28.679 89.703 54.933 1.00 47.21 0.160 C +ATOM 1173 C MET B 343 27.937 88.643 55.744 1.00 47.55 0.251 C +ATOM 1174 O MET B 343 26.936 88.934 56.397 1.00 45.86 -0.271 OA +ATOM 1175 CB MET B 343 28.073 89.791 53.528 1.00 49.90 0.043 C +ATOM 1176 CG MET B 343 28.706 90.849 52.632 1.00 51.07 0.060 C +ATOM 1177 SD MET B 343 27.659 91.305 51.225 1.00 60.44 -0.139 SA +ATOM 1178 CE MET B 343 27.502 89.733 50.405 1.00 48.36 0.069 C +ATOM 1179 N ALA B 344 28.429 87.412 55.692 1.00 46.38 -0.338 N +ATOM 1180 HN ALA B 344 29.254 87.228 55.121 1.00 0.00 0.164 HD +ATOM 1181 CA ALA B 344 27.817 86.318 56.432 1.00 47.23 0.159 C +ATOM 1182 C ALA B 344 28.162 86.457 57.909 1.00 46.49 0.251 C +ATOM 1183 O ALA B 344 27.360 86.121 58.777 1.00 46.22 -0.271 OA +ATOM 1184 CB ALA B 344 28.315 84.982 55.904 1.00 44.73 0.034 C +ATOM 1185 N THR B 345 29.364 86.949 58.188 1.00 45.51 -0.336 N +ATOM 1186 HN THR B 345 29.991 87.201 57.424 1.00 0.00 0.164 HD +ATOM 1187 CA THR B 345 29.804 87.135 59.561 1.00 45.91 0.186 C +ATOM 1188 C THR B 345 28.943 88.196 60.233 1.00 44.61 0.253 C +ATOM 1189 O THR B 345 28.535 88.039 61.380 1.00 45.63 -0.270 OA +ATOM 1190 CB THR B 345 31.282 87.569 59.624 1.00 48.50 0.140 C +ATOM 1191 CG2 THR B 345 31.669 87.946 61.046 1.00 45.81 0.034 C +ATOM 1192 OG1 THR B 345 32.115 86.492 59.177 1.00 51.77 -0.382 OA +ATOM 1193 HG1 THR B 345 33.026 86.759 59.216 1.00 0.00 0.210 HD +ATOM 1194 N GLN B 346 28.658 89.268 59.503 1.00 43.78 -0.337 N +ATOM 1195 HN GLN B 346 29.020 89.331 58.551 1.00 0.00 0.164 HD +ATOM 1196 CA GLN B 346 27.842 90.356 60.026 1.00 44.27 0.160 C +ATOM 1197 C GLN B 346 26.435 89.895 60.386 1.00 42.12 0.251 C +ATOM 1198 O GLN B 346 25.907 90.258 61.433 1.00 43.51 -0.271 OA +ATOM 1199 CB GLN B 346 27.748 91.478 59.000 1.00 42.02 0.042 C +ATOM 1200 CG GLN B 346 29.088 92.022 58.564 1.00 48.35 0.090 C +ATOM 1201 CD GLN B 346 28.953 93.152 57.576 1.00 46.02 0.227 C +ATOM 1202 NE2 GLN B 346 29.387 92.911 56.345 1.00 44.94 -0.369 N +ATOM 1203 1HE2 GLN B 346 29.296 93.676 55.676 1.00 0.00 0.159 HD +ATOM 1204 2HE2 GLN B 346 29.799 92.020 56.070 1.00 0.00 0.159 HD +ATOM 1205 OE1 GLN B 346 28.454 94.231 57.909 1.00 49.26 -0.273 OA +ATOM 1206 N ILE B 347 25.827 89.107 59.504 1.00 41.15 -0.338 N +ATOM 1207 HN ILE B 347 26.320 88.845 58.651 1.00 0.00 0.164 HD +ATOM 1208 CA ILE B 347 24.476 88.608 59.723 1.00 36.97 0.159 C +ATOM 1209 C ILE B 347 24.400 87.688 60.946 1.00 35.56 0.251 C +ATOM 1210 O ILE B 347 23.468 87.793 61.745 1.00 37.56 -0.271 OA +ATOM 1211 CB ILE B 347 23.952 87.867 58.460 1.00 41.25 0.029 C +ATOM 1212 CG1 ILE B 347 23.798 88.866 57.307 1.00 38.78 0.002 C +ATOM 1213 CG2 ILE B 347 22.612 87.200 58.754 1.00 35.71 0.002 C +ATOM 1214 CD1 ILE B 347 23.465 88.231 55.971 1.00 39.11 0.000 C +ATOM 1215 N SER B 348 25.371 86.792 61.098 1.00 32.63 -0.336 N +ATOM 1216 HN SER B 348 26.119 86.735 60.407 1.00 0.00 0.164 HD +ATOM 1217 CA SER B 348 25.374 85.891 62.244 1.00 37.65 0.189 C +ATOM 1218 C SER B 348 25.622 86.696 63.522 1.00 39.72 0.254 C +ATOM 1219 O SER B 348 25.186 86.313 64.600 1.00 39.52 -0.270 OA +ATOM 1220 CB SER B 348 26.441 84.798 62.082 1.00 39.08 0.169 C +ATOM 1221 OG SER B 348 27.744 85.338 61.974 1.00 39.72 -0.380 OA +ATOM 1222 HG SER B 348 28.404 84.662 61.874 1.00 0.00 0.211 HD +ATOM 1223 N SER B 349 26.314 87.822 63.399 1.00 39.81 -0.335 N +ATOM 1224 HN SER B 349 26.668 88.103 62.485 1.00 0.00 0.164 HD +ATOM 1225 CA SER B 349 26.571 88.659 64.565 1.00 41.68 0.189 C +ATOM 1226 C SER B 349 25.253 89.254 65.059 1.00 36.17 0.253 C +ATOM 1227 O SER B 349 24.989 89.296 66.257 1.00 32.69 -0.270 OA +ATOM 1228 CB SER B 349 27.542 89.791 64.216 1.00 37.93 0.169 C +ATOM 1229 OG SER B 349 27.790 90.587 65.359 1.00 44.60 -0.380 OA +ATOM 1230 HG SER B 349 28.392 91.289 65.143 1.00 0.00 0.211 HD +ATOM 1231 N ALA B 350 24.434 89.715 64.119 1.00 37.36 -0.337 N +ATOM 1232 HN ALA B 350 24.722 89.654 63.143 1.00 0.00 0.164 HD +ATOM 1233 CA ALA B 350 23.139 90.305 64.433 1.00 36.42 0.159 C +ATOM 1234 C ALA B 350 22.184 89.252 64.991 1.00 42.46 0.251 C +ATOM 1235 O ALA B 350 21.376 89.545 65.878 1.00 41.06 -0.271 OA +ATOM 1236 CB ALA B 350 22.541 90.929 63.188 1.00 37.98 0.034 C +ATOM 1237 N MET B 351 22.270 88.033 64.464 1.00 40.36 -0.337 N +ATOM 1238 HN MET B 351 22.951 87.852 63.727 1.00 0.00 0.164 HD +ATOM 1239 CA MET B 351 21.407 86.954 64.923 1.00 41.47 0.160 C +ATOM 1240 C MET B 351 21.825 86.447 66.301 1.00 41.57 0.251 C +ATOM 1241 O MET B 351 20.977 86.044 67.095 1.00 36.51 -0.271 OA +ATOM 1242 CB MET B 351 21.403 85.795 63.920 1.00 41.63 0.043 C +ATOM 1243 CG MET B 351 20.660 86.100 62.623 1.00 41.13 0.060 C +ATOM 1244 SD MET B 351 19.047 86.874 62.913 1.00 43.15 -0.139 SA +ATOM 1245 CE MET B 351 18.236 85.597 63.882 1.00 42.87 0.069 C +ATOM 1246 N GLU B 352 23.127 86.467 66.583 1.00 39.99 -0.338 N +ATOM 1247 HN GLU B 352 23.786 86.797 65.878 1.00 0.00 0.164 HD +ATOM 1248 CA GLU B 352 23.629 86.027 67.879 1.00 43.93 0.160 C +ATOM 1249 C GLU B 352 23.086 86.954 68.966 1.00 43.48 0.251 C +ATOM 1250 O GLU B 352 22.755 86.515 70.064 1.00 44.68 -0.271 OA +ATOM 1251 CB GLU B 352 25.164 86.035 67.893 1.00 48.86 0.043 C +ATOM 1252 CG GLU B 352 25.779 85.972 69.293 1.00 57.34 0.100 C +ATOM 1253 CD GLU B 352 27.291 85.764 69.280 1.00 63.06 0.185 C +ATOM 1254 OE1 GLU B 352 27.983 86.423 68.473 1.00 65.40 -0.647 OA +ATOM 1255 OE2 GLU B 352 27.790 84.948 70.087 1.00 67.45 -0.647 OA +ATOM 1256 N TYR B 353 22.986 88.238 68.636 1.00 42.90 -0.337 N +ATOM 1257 HN TYR B 353 23.276 88.525 67.701 1.00 0.00 0.164 HD +ATOM 1258 CA TYR B 353 22.479 89.256 69.553 1.00 41.89 0.164 C +ATOM 1259 C TYR B 353 20.978 89.089 69.784 1.00 44.83 0.251 C +ATOM 1260 O TYR B 353 20.486 89.229 70.905 1.00 37.53 -0.271 OA +ATOM 1261 CB TYR B 353 22.755 90.646 68.974 1.00 42.28 0.058 C +ATOM 1262 CG TYR B 353 21.989 91.768 69.633 1.00 44.38 -0.020 A +ATOM 1263 CD1 TYR B 353 22.502 92.438 70.747 1.00 44.91 -0.002 A +ATOM 1264 CD2 TYR B 353 20.752 92.174 69.130 1.00 41.70 -0.002 A +ATOM 1265 CE1 TYR B 353 21.797 93.498 71.339 1.00 43.06 0.024 A +ATOM 1266 CE2 TYR B 353 20.043 93.218 69.710 1.00 42.52 0.024 A +ATOM 1267 CZ TYR B 353 20.569 93.880 70.810 1.00 44.80 0.089 A +ATOM 1268 OH TYR B 353 19.872 94.936 71.351 1.00 45.54 -0.359 OA +ATOM 1269 HH TYR B 353 20.232 95.389 72.104 1.00 0.00 0.217 HD +ATOM 1270 N LEU B 354 20.255 88.804 68.709 1.00 44.23 -0.338 N +ATOM 1271 HN LEU B 354 20.720 88.708 67.806 1.00 0.00 0.164 HD +ATOM 1272 CA LEU B 354 18.814 88.625 68.788 1.00 45.25 0.159 C +ATOM 1273 C LEU B 354 18.550 87.387 69.637 1.00 45.48 0.251 C +ATOM 1274 O LEU B 354 17.584 87.326 70.400 1.00 44.21 -0.271 OA +ATOM 1275 CB LEU B 354 18.245 88.443 67.382 1.00 46.09 0.032 C +ATOM 1276 CG LEU B 354 16.989 89.230 67.015 1.00 50.52 0.002 C +ATOM 1277 CD1 LEU B 354 17.219 90.721 67.209 1.00 45.57 0.000 C +ATOM 1278 CD2 LEU B 354 16.626 88.932 65.568 1.00 49.98 0.000 C +ATOM 1279 N GLU B 355 19.430 86.403 69.501 1.00 46.83 -0.338 N +ATOM 1280 HN GLU B 355 20.204 86.522 68.847 1.00 0.00 0.164 HD +ATOM 1281 CA GLU B 355 19.330 85.160 70.252 1.00 48.13 0.160 C +ATOM 1282 C GLU B 355 19.435 85.487 71.738 1.00 50.27 0.251 C +ATOM 1283 O GLU B 355 18.570 85.116 72.531 1.00 49.16 -0.271 OA +ATOM 1284 CB GLU B 355 20.468 84.222 69.839 1.00 49.61 0.043 C +ATOM 1285 CG GLU B 355 20.430 82.836 70.457 1.00 52.59 0.100 C +ATOM 1286 CD GLU B 355 21.483 81.916 69.857 1.00 59.47 0.185 C +ATOM 1287 OE1 GLU B 355 22.677 82.065 70.202 1.00 59.55 -0.647 OA +ATOM 1288 OE2 GLU B 355 21.118 81.052 69.025 1.00 59.17 -0.647 OA +ATOM 1289 N LYS B 356 20.498 86.201 72.097 1.00 50.22 -0.338 N +ATOM 1290 HN LYS B 356 21.162 86.487 71.378 1.00 0.00 0.164 HD +ATOM 1291 CA LYS B 356 20.751 86.591 73.479 1.00 51.76 0.159 C +ATOM 1292 C LYS B 356 19.598 87.370 74.107 1.00 51.92 0.251 C +ATOM 1293 O LYS B 356 19.281 87.173 75.280 1.00 55.00 -0.271 OA +ATOM 1294 CB LYS B 356 22.027 87.433 73.557 1.00 57.08 0.032 C +ATOM 1295 CG LYS B 356 22.384 87.884 74.963 1.00 60.99 0.004 C +ATOM 1296 CD LYS B 356 22.726 89.372 75.013 1.00 68.06 0.032 C +ATOM 1297 CE LYS B 356 23.909 89.721 74.114 1.00 68.70 0.206 C +ATOM 1298 NZ LYS B 356 24.292 91.160 74.222 1.00 68.76 -0.064 N +ATOM 1299 HZ1 LYS B 356 25.083 91.393 73.621 1.00 0.00 0.275 HD +ATOM 1300 HZ2 LYS B 356 24.474 91.422 75.191 1.00 0.00 0.275 HD +ATOM 1301 HZ3 LYS B 356 23.495 91.769 74.037 1.00 0.00 0.275 HD +ATOM 1302 N LYS B 357 18.977 88.259 73.338 1.00 51.34 -0.338 N +ATOM 1303 HN LYS B 357 19.279 88.388 72.372 1.00 0.00 0.164 HD +ATOM 1304 CA LYS B 357 17.869 89.053 73.857 1.00 52.55 0.159 C +ATOM 1305 C LYS B 357 16.563 88.264 73.787 1.00 52.39 0.251 C +ATOM 1306 O LYS B 357 15.479 88.810 74.006 1.00 54.66 -0.271 OA +ATOM 1307 CB LYS B 357 17.737 90.372 73.077 1.00 55.59 0.032 C +ATOM 1308 CG LYS B 357 18.961 91.297 73.154 1.00 56.63 0.004 C +ATOM 1309 CD LYS B 357 19.171 91.930 74.542 1.00 63.56 0.032 C +ATOM 1310 CE LYS B 357 18.636 93.368 74.618 1.00 67.06 0.206 C +ATOM 1311 NZ LYS B 357 19.040 94.077 75.877 1.00 68.49 -0.064 N +ATOM 1312 HZ1 LYS B 357 18.685 95.032 75.927 1.00 0.00 0.275 HD +ATOM 1313 HZ2 LYS B 357 20.053 94.058 75.997 1.00 0.00 0.275 HD +ATOM 1314 HZ3 LYS B 357 18.765 93.542 76.701 1.00 0.00 0.275 HD +ATOM 1315 N ASN B 358 16.681 86.976 73.483 1.00 49.52 -0.337 N +ATOM 1316 HN ASN B 358 17.611 86.595 73.308 1.00 0.00 0.164 HD +ATOM 1317 CA ASN B 358 15.525 86.086 73.391 1.00 53.82 0.169 C +ATOM 1318 C ASN B 358 14.467 86.459 72.354 1.00 51.77 0.251 C +ATOM 1319 O ASN B 358 13.276 86.233 72.566 1.00 49.27 -0.271 OA +ATOM 1320 CB ASN B 358 14.857 85.953 74.762 1.00 57.34 0.119 C +ATOM 1321 CG ASN B 358 15.710 85.191 75.751 1.00 63.23 0.230 C +ATOM 1322 ND2 ASN B 358 16.121 85.863 76.823 1.00 64.37 -0.369 N +ATOM 1323 1HD2 ASN B 358 15.880 86.840 76.987 1.00 0.00 0.159 HD +ATOM 1324 2HD2 ASN B 358 16.696 85.349 77.490 1.00 0.00 0.159 HD +ATOM 1325 OD1 ASN B 358 16.002 84.009 75.553 1.00 64.88 -0.273 OA +ATOM 1326 N PHE B 359 14.893 87.037 71.237 1.00 50.74 -0.337 N +ATOM 1327 HN PHE B 359 15.886 87.238 71.119 1.00 0.00 0.164 HD +ATOM 1328 CA PHE B 359 13.956 87.386 70.179 1.00 48.94 0.164 C +ATOM 1329 C PHE B 359 14.117 86.366 69.062 1.00 48.91 0.251 C +ATOM 1330 O PHE B 359 15.153 85.710 68.956 1.00 47.05 -0.271 OA +ATOM 1331 CB PHE B 359 14.239 88.778 69.605 1.00 49.23 0.058 C +ATOM 1332 CG PHE B 359 13.835 89.908 70.502 1.00 54.15 -0.020 A +ATOM 1333 CD1 PHE B 359 14.650 90.303 71.556 1.00 59.49 -0.004 A +ATOM 1334 CD2 PHE B 359 12.643 90.592 70.284 1.00 55.84 -0.004 A +ATOM 1335 CE1 PHE B 359 14.286 91.369 72.384 1.00 59.73 -0.000 A +ATOM 1336 CE2 PHE B 359 12.269 91.656 71.103 1.00 60.03 -0.000 A +ATOM 1337 CZ PHE B 359 13.097 92.045 72.157 1.00 58.83 -0.000 A +ATOM 1338 N ILE B 360 13.084 86.230 68.240 1.00 47.61 -0.338 N +ATOM 1339 HN ILE B 360 12.241 86.778 68.410 1.00 0.00 0.164 HD +ATOM 1340 CA ILE B 360 13.119 85.321 67.102 1.00 45.03 0.159 C +ATOM 1341 C ILE B 360 12.891 86.236 65.909 1.00 43.76 0.251 C +ATOM 1342 O ILE B 360 12.130 87.196 66.012 1.00 44.52 -0.271 OA +ATOM 1343 CB ILE B 360 11.977 84.281 67.164 1.00 47.39 0.029 C +ATOM 1344 CG1 ILE B 360 12.125 83.416 68.411 1.00 46.50 0.002 C +ATOM 1345 CG2 ILE B 360 11.994 83.407 65.917 1.00 49.94 0.002 C +ATOM 1346 CD1 ILE B 360 10.991 82.422 68.591 1.00 53.95 0.000 C +ATOM 1347 N HIS B 361 13.551 85.969 64.787 1.00 42.35 -0.337 N +ATOM 1348 HN HIS B 361 14.184 85.171 64.740 1.00 0.00 0.164 HD +ATOM 1349 CA HIS B 361 13.362 86.824 63.629 1.00 37.28 0.165 C +ATOM 1350 C HIS B 361 12.130 86.373 62.854 1.00 42.02 0.251 C +ATOM 1351 O HIS B 361 11.218 87.170 62.625 1.00 37.92 -0.271 OA +ATOM 1352 CB HIS B 361 14.592 86.809 62.721 1.00 34.94 0.077 C +ATOM 1353 CG HIS B 361 14.512 87.805 61.605 1.00 38.51 0.054 A +ATOM 1354 CD2 HIS B 361 15.235 88.922 61.352 1.00 36.94 0.086 A +ATOM 1355 ND1 HIS B 361 13.534 87.755 60.634 1.00 41.05 -0.340 N +ATOM 1356 HD1 HIS B 361 12.827 87.025 60.547 1.00 0.00 0.167 HD +ATOM 1357 CE1 HIS B 361 13.655 88.799 59.834 1.00 43.74 0.151 A +ATOM 1358 NE2 HIS B 361 14.679 89.523 60.249 1.00 41.38 -0.336 N +ATOM 1359 HE2 HIS B 361 15.004 90.389 59.820 1.00 0.00 0.168 HD +ATOM 1360 N ARG B 362 12.122 85.098 62.454 1.00 43.91 -0.338 N +ATOM 1361 HN ARG B 362 12.937 84.523 62.667 1.00 0.00 0.164 HD +ATOM 1362 CA ARG B 362 11.007 84.476 61.725 1.00 49.09 0.159 C +ATOM 1363 C ARG B 362 10.984 84.569 60.203 1.00 47.30 0.251 C +ATOM 1364 O ARG B 362 10.291 83.792 59.548 1.00 49.17 -0.271 OA +ATOM 1365 CB ARG B 362 9.665 84.989 62.250 1.00 47.78 0.034 C +ATOM 1366 CG ARG B 362 8.965 84.061 63.214 1.00 53.51 0.027 C +ATOM 1367 CD ARG B 362 7.611 84.641 63.578 1.00 63.27 0.116 C +ATOM 1368 NE ARG B 362 6.991 83.952 64.704 1.00 73.72 -0.212 N +ATOM 1369 HE ARG B 362 7.347 83.030 64.958 1.00 0.00 0.178 HD +ATOM 1370 CZ ARG B 362 5.989 84.455 65.419 1.00 78.38 0.666 C +ATOM 1371 NH1 ARG B 362 5.496 85.652 65.120 1.00 79.63 -0.235 N +ATOM 1372 1HH1 ARG B 362 5.883 86.179 64.337 1.00 0.00 0.174 HD +ATOM 1373 2HH1 ARG B 362 4.727 86.038 65.668 1.00 0.00 0.174 HD +ATOM 1374 NH2 ARG B 362 5.486 83.769 66.438 1.00 79.55 -0.235 N +ATOM 1375 1HH2 ARG B 362 5.864 82.850 66.668 1.00 0.00 0.174 HD +ATOM 1376 2HH2 ARG B 362 4.717 84.155 66.986 1.00 0.00 0.174 HD +ATOM 1377 N ASP B 363 11.716 85.514 59.631 1.00 45.67 -0.337 N +ATOM 1378 HN ASP B 363 12.272 86.148 60.205 1.00 0.00 0.164 HD +ATOM 1379 CA ASP B 363 11.725 85.646 58.181 1.00 41.11 0.170 C +ATOM 1380 C ASP B 363 13.098 86.114 57.719 1.00 40.65 0.251 C +ATOM 1381 O ASP B 363 13.238 87.123 57.030 1.00 40.60 -0.271 OA +ATOM 1382 CB ASP B 363 10.629 86.621 57.753 1.00 40.55 0.129 C +ATOM 1383 CG ASP B 363 10.401 86.630 56.256 1.00 42.37 0.188 C +ATOM 1384 OD1 ASP B 363 10.935 85.748 55.553 1.00 40.32 -0.647 OA +ATOM 1385 OD2 ASP B 363 9.671 87.524 55.781 1.00 45.37 -0.647 OA +ATOM 1386 N LEU B 364 14.111 85.351 58.114 1.00 38.51 -0.338 N +ATOM 1387 HN LEU B 364 13.911 84.528 58.682 1.00 0.00 0.164 HD +ATOM 1388 CA LEU B 364 15.490 85.642 57.770 1.00 40.49 0.159 C +ATOM 1389 C LEU B 364 15.748 85.230 56.324 1.00 41.07 0.251 C +ATOM 1390 O LEU B 364 15.540 84.078 55.952 1.00 41.06 -0.271 OA +ATOM 1391 CB LEU B 364 16.421 84.871 58.705 1.00 40.42 0.032 C +ATOM 1392 CG LEU B 364 17.882 85.297 58.767 1.00 42.42 0.002 C +ATOM 1393 CD1 LEU B 364 17.968 86.766 59.177 1.00 41.71 0.000 C +ATOM 1394 CD2 LEU B 364 18.615 84.411 59.771 1.00 43.45 0.000 C +ATOM 1395 N ALA B 365 16.198 86.181 55.514 1.00 37.10 -0.338 N +ATOM 1396 HN ALA B 365 16.350 87.118 55.887 1.00 0.00 0.164 HD +ATOM 1397 CA ALA B 365 16.481 85.926 54.110 1.00 38.81 0.159 C +ATOM 1398 C ALA B 365 17.201 87.136 53.537 1.00 40.47 0.251 C +ATOM 1399 O ALA B 365 17.167 88.220 54.123 1.00 44.04 -0.271 OA +ATOM 1400 CB ALA B 365 15.181 85.683 53.345 1.00 35.54 0.034 C +ATOM 1401 N ALA B 366 17.846 86.955 52.391 1.00 37.66 -0.338 N +ATOM 1402 HN ALA B 366 17.835 86.037 51.947 1.00 0.00 0.164 HD +ATOM 1403 CA ALA B 366 18.568 88.048 51.759 1.00 37.36 0.159 C +ATOM 1404 C ALA B 366 17.639 89.215 51.455 1.00 36.88 0.251 C +ATOM 1405 O ALA B 366 18.059 90.370 51.494 1.00 41.13 -0.271 OA +ATOM 1406 CB ALA B 366 19.239 87.563 50.479 1.00 36.20 0.034 C +ATOM 1407 N ARG B 367 16.375 88.918 51.165 1.00 36.20 -0.338 N +ATOM 1408 HN ARG B 367 16.076 87.943 51.170 1.00 0.00 0.164 HD +ATOM 1409 CA ARG B 367 15.408 89.962 50.840 1.00 37.47 0.159 C +ATOM 1410 C ARG B 367 15.084 90.850 52.035 1.00 39.58 0.251 C +ATOM 1411 O ARG B 367 14.469 91.906 51.879 1.00 40.48 -0.271 OA +ATOM 1412 CB ARG B 367 14.112 89.352 50.282 1.00 39.82 0.034 C +ATOM 1413 CG ARG B 367 13.443 88.356 51.214 1.00 38.32 0.027 C +ATOM 1414 CD ARG B 367 12.083 87.891 50.697 1.00 38.54 0.116 C +ATOM 1415 NE ARG B 367 11.494 86.944 51.637 1.00 35.40 -0.212 N +ATOM 1416 HE ARG B 367 10.754 87.281 52.253 1.00 0.00 0.178 HD +ATOM 1417 CZ ARG B 367 11.858 85.672 51.743 1.00 39.37 0.666 C +ATOM 1418 NH1 ARG B 367 12.806 85.181 50.952 1.00 39.13 -0.235 N +ATOM 1419 1HH1 ARG B 367 13.233 85.775 50.241 1.00 0.00 0.174 HD +ATOM 1420 2HH1 ARG B 367 13.086 84.203 51.033 1.00 0.00 0.174 HD +ATOM 1421 NH2 ARG B 367 11.303 84.900 52.667 1.00 39.80 -0.235 N +ATOM 1422 1HH2 ARG B 367 10.575 85.277 53.274 1.00 0.00 0.174 HD +ATOM 1423 2HH2 ARG B 367 11.583 83.922 52.748 1.00 0.00 0.174 HD +ATOM 1424 N ASN B 368 15.500 90.424 53.225 1.00 40.23 -0.337 N +ATOM 1425 HN ASN B 368 16.000 89.537 53.291 1.00 0.00 0.164 HD +ATOM 1426 CA ASN B 368 15.256 91.199 54.439 1.00 41.87 0.169 C +ATOM 1427 C ASN B 368 16.529 91.806 55.011 1.00 43.14 0.251 C +ATOM 1428 O ASN B 368 16.586 92.147 56.190 1.00 44.09 -0.271 OA +ATOM 1429 CB ASN B 368 14.587 90.329 55.509 1.00 42.88 0.119 C +ATOM 1430 CG ASN B 368 13.080 90.327 55.392 1.00 42.86 0.230 C +ATOM 1431 ND2 ASN B 368 12.484 89.139 55.325 1.00 46.50 -0.369 N +ATOM 1432 1HD2 ASN B 368 13.003 88.261 55.345 1.00 0.00 0.159 HD +ATOM 1433 2HD2 ASN B 368 11.467 89.138 55.246 1.00 0.00 0.159 HD +ATOM 1434 OD1 ASN B 368 12.454 91.386 55.368 1.00 41.81 -0.273 OA +ATOM 1435 N CYS B 369 17.551 91.937 54.174 1.00 43.07 -0.337 N +ATOM 1436 HN CYS B 369 17.446 91.632 53.206 1.00 0.00 0.164 HD +ATOM 1437 CA CYS B 369 18.817 92.506 54.606 1.00 44.05 0.171 C +ATOM 1438 C CYS B 369 19.163 93.698 53.722 1.00 45.02 0.252 C +ATOM 1439 O CYS B 369 18.729 93.767 52.570 1.00 43.08 -0.271 OA +ATOM 1440 CB CYS B 369 19.923 91.453 54.534 1.00 38.25 0.100 C +ATOM 1441 SG CYS B 369 19.694 90.076 55.668 1.00 42.97 -0.080 SA +ATOM 1442 N LEU B 370 19.933 94.633 54.272 1.00 40.84 -0.337 N +ATOM 1443 HN LEU B 370 20.254 94.510 55.232 1.00 0.00 0.164 HD +ATOM 1444 CA LEU B 370 20.332 95.831 53.539 1.00 43.08 0.159 C +ATOM 1445 C LEU B 370 21.842 95.917 53.439 1.00 40.71 0.251 C +ATOM 1446 O LEU B 370 22.558 95.310 54.229 1.00 42.49 -0.271 OA +ATOM 1447 CB LEU B 370 19.819 97.092 54.236 1.00 42.39 0.032 C +ATOM 1448 CG LEU B 370 18.315 97.313 54.389 1.00 42.77 0.002 C +ATOM 1449 CD1 LEU B 370 17.656 97.374 53.020 1.00 43.01 0.000 C +ATOM 1450 CD2 LEU B 370 17.729 96.198 55.231 1.00 48.97 0.000 C +ATOM 1451 N VAL B 371 22.322 96.676 52.461 1.00 40.28 -0.338 N +ATOM 1452 HN VAL B 371 21.675 97.150 51.831 1.00 0.00 0.164 HD +ATOM 1453 CA VAL B 371 23.754 96.844 52.272 1.00 42.22 0.159 C +ATOM 1454 C VAL B 371 24.088 98.326 52.322 1.00 43.56 0.251 C +ATOM 1455 O VAL B 371 23.490 99.134 51.612 1.00 44.01 -0.271 OA +ATOM 1456 CB VAL B 371 24.222 96.275 50.914 1.00 39.08 0.029 C +ATOM 1457 CG1 VAL B 371 25.744 96.309 50.831 1.00 38.10 0.002 C +ATOM 1458 CG2 VAL B 371 23.716 94.856 50.746 1.00 38.10 0.002 C +ATOM 1459 N GLY B 372 25.035 98.678 53.182 1.00 44.86 -0.336 N +ATOM 1460 HN GLY B 372 25.481 97.968 53.763 1.00 0.00 0.164 HD +ATOM 1461 CA GLY B 372 25.440 100.064 53.301 1.00 45.48 0.189 C +ATOM 1462 C GLY B 372 26.768 100.262 52.605 1.00 47.52 0.253 C +ATOM 1463 O GLY B 372 27.174 99.436 51.785 1.00 44.70 -0.270 OA +ATOM 1464 N GLU B 373 27.453 101.351 52.934 1.00 51.07 -0.337 N +ATOM 1465 HN GLU B 373 27.069 101.996 53.625 1.00 0.00 0.164 HD +ATOM 1466 CA GLU B 373 28.742 101.638 52.325 1.00 52.60 0.160 C +ATOM 1467 C GLU B 373 29.776 100.670 52.880 1.00 49.91 0.251 C +ATOM 1468 O GLU B 373 29.658 100.205 54.012 1.00 48.06 -0.271 OA +ATOM 1469 CB GLU B 373 29.163 103.077 52.631 1.00 59.32 0.043 C +ATOM 1470 CG GLU B 373 30.043 103.709 51.565 1.00 66.60 0.100 C +ATOM 1471 CD GLU B 373 29.277 104.012 50.290 1.00 72.06 0.185 C +ATOM 1472 OE1 GLU B 373 28.258 104.733 50.369 1.00 74.97 -0.647 OA +ATOM 1473 OE2 GLU B 373 29.691 103.534 49.210 1.00 76.33 -0.647 OA +ATOM 1474 N ASN B 374 30.782 100.362 52.071 1.00 50.75 -0.337 N +ATOM 1475 HN ASN B 374 30.808 100.773 51.138 1.00 0.00 0.164 HD +ATOM 1476 CA ASN B 374 31.852 99.456 52.472 1.00 51.23 0.169 C +ATOM 1477 C ASN B 374 31.360 98.057 52.837 1.00 49.34 0.251 C +ATOM 1478 O ASN B 374 31.865 97.432 53.769 1.00 48.33 -0.271 OA +ATOM 1479 CB ASN B 374 32.631 100.059 53.641 1.00 57.43 0.119 C +ATOM 1480 CG ASN B 374 33.260 101.396 53.289 1.00 62.52 0.230 C +ATOM 1481 ND2 ASN B 374 32.840 102.449 53.982 1.00 64.66 -0.369 N +ATOM 1482 1HD2 ASN B 374 33.262 103.347 53.746 1.00 0.00 0.159 HD +ATOM 1483 2HD2 ASN B 374 32.138 102.379 54.719 1.00 0.00 0.159 HD +ATOM 1484 OD1 ASN B 374 34.108 101.481 52.399 1.00 65.43 -0.273 OA +ATOM 1485 N HIS B 375 30.367 97.575 52.098 1.00 47.47 -0.337 N +ATOM 1486 HN HIS B 375 29.972 98.156 51.359 1.00 0.00 0.164 HD +ATOM 1487 CA HIS B 375 29.826 96.237 52.314 1.00 47.74 0.165 C +ATOM 1488 C HIS B 375 29.304 95.998 53.723 1.00 44.50 0.251 C +ATOM 1489 O HIS B 375 29.449 94.905 54.283 1.00 41.71 -0.271 OA +ATOM 1490 CB HIS B 375 30.896 95.207 51.958 1.00 51.06 0.077 C +ATOM 1491 CG HIS B 375 31.372 95.321 50.545 1.00 52.88 0.054 A +ATOM 1492 CD2 HIS B 375 30.713 95.657 49.411 1.00 51.98 0.086 A +ATOM 1493 ND1 HIS B 375 32.684 95.112 50.180 1.00 54.17 -0.340 N +ATOM 1494 HD1 HIS B 375 33.436 94.839 50.812 1.00 0.00 0.167 HD +ATOM 1495 CE1 HIS B 375 32.814 95.321 48.882 1.00 54.37 0.151 A +ATOM 1496 NE2 HIS B 375 31.633 95.653 48.392 1.00 53.75 -0.336 N +ATOM 1497 HE2 HIS B 375 31.437 95.871 47.415 1.00 0.00 0.168 HD +ATOM 1498 N LEU B 376 28.698 97.038 54.285 1.00 41.92 -0.338 N +ATOM 1499 HN LEU B 376 28.642 97.914 53.765 1.00 0.00 0.164 HD +ATOM 1500 CA LEU B 376 28.112 96.974 55.613 1.00 45.47 0.159 C +ATOM 1501 C LEU B 376 26.752 96.324 55.382 1.00 42.97 0.251 C +ATOM 1502 O LEU B 376 26.012 96.738 54.491 1.00 39.45 -0.271 OA +ATOM 1503 CB LEU B 376 27.916 98.386 56.178 1.00 40.75 0.032 C +ATOM 1504 CG LEU B 376 27.933 98.582 57.698 1.00 48.67 0.002 C +ATOM 1505 CD1 LEU B 376 27.477 100.005 58.020 1.00 47.57 0.000 C +ATOM 1506 CD2 LEU B 376 27.037 97.571 58.386 1.00 42.83 0.000 C +ATOM 1507 N VAL B 377 26.431 95.305 56.170 1.00 43.20 -0.338 N +ATOM 1508 HN VAL B 377 27.089 94.994 56.884 1.00 0.00 0.164 HD +ATOM 1509 CA VAL B 377 25.151 94.625 56.028 1.00 45.83 0.159 C +ATOM 1510 C VAL B 377 24.359 94.604 57.330 1.00 44.54 0.251 C +ATOM 1511 O VAL B 377 24.893 94.268 58.389 1.00 43.34 -0.271 OA +ATOM 1512 CB VAL B 377 25.343 93.172 55.547 1.00 46.68 0.029 C +ATOM 1513 CG1 VAL B 377 23.999 92.483 55.442 1.00 49.77 0.002 C +ATOM 1514 CG2 VAL B 377 26.043 93.164 54.200 1.00 46.39 0.002 C +ATOM 1515 N LYS B 378 23.084 94.970 57.245 1.00 43.50 -0.338 N +ATOM 1516 HN LYS B 378 22.705 95.251 56.341 1.00 0.00 0.164 HD +ATOM 1517 CA LYS B 378 22.218 94.978 58.414 1.00 44.23 0.159 C +ATOM 1518 C LYS B 378 20.972 94.132 58.201 1.00 43.11 0.251 C +ATOM 1519 O LYS B 378 20.404 94.110 57.111 1.00 43.44 -0.271 OA +ATOM 1520 CB LYS B 378 21.799 96.409 58.776 1.00 45.43 0.032 C +ATOM 1521 CG LYS B 378 22.728 97.091 59.774 1.00 48.24 0.004 C +ATOM 1522 CD LYS B 378 23.717 98.005 59.094 1.00 50.86 0.032 C +ATOM 1523 CE LYS B 378 23.290 99.459 59.226 1.00 54.33 0.206 C +ATOM 1524 NZ LYS B 378 23.361 99.953 60.637 1.00 53.28 -0.064 N +ATOM 1525 HZ1 LYS B 378 23.075 100.928 60.726 1.00 0.00 0.275 HD +ATOM 1526 HZ2 LYS B 378 24.291 99.807 61.030 1.00 0.00 0.275 HD +ATOM 1527 HZ3 LYS B 378 22.822 99.354 61.263 1.00 0.00 0.275 HD +ATOM 1528 N VAL B 379 20.553 93.434 59.250 1.00 42.09 -0.338 N +ATOM 1529 HN VAL B 379 21.080 93.478 60.122 1.00 0.00 0.164 HD +ATOM 1530 CA VAL B 379 19.357 92.607 59.180 1.00 39.06 0.159 C +ATOM 1531 C VAL B 379 18.143 93.487 59.456 1.00 41.73 0.251 C +ATOM 1532 O VAL B 379 18.201 94.436 60.251 1.00 36.73 -0.271 OA +ATOM 1533 CB VAL B 379 19.386 91.470 60.222 1.00 42.29 0.029 C +ATOM 1534 CG1 VAL B 379 18.054 90.728 60.217 1.00 38.55 0.002 C +ATOM 1535 CG2 VAL B 379 20.531 90.510 59.918 1.00 41.15 0.002 C +ATOM 1536 N ALA B 380 17.040 93.170 58.795 1.00 38.27 -0.338 N +ATOM 1537 HN ALA B 380 17.052 92.377 58.154 1.00 0.00 0.164 HD +ATOM 1538 CA ALA B 380 15.816 93.928 58.965 1.00 39.90 0.159 C +ATOM 1539 C ALA B 380 14.625 92.978 58.893 1.00 41.97 0.251 C +ATOM 1540 O ALA B 380 14.795 91.764 58.750 1.00 38.02 -0.271 OA +ATOM 1541 CB ALA B 380 15.714 94.985 57.871 1.00 36.31 0.034 C +ATOM 1542 N ASP B 381 13.425 93.535 59.005 1.00 40.71 -0.337 N +ATOM 1543 HN ASP B 381 13.356 94.541 59.160 1.00 0.00 0.164 HD +ATOM 1544 CA ASP B 381 12.202 92.743 58.911 1.00 44.98 0.170 C +ATOM 1545 C ASP B 381 11.152 93.648 58.295 1.00 42.69 0.252 C +ATOM 1546 O ASP B 381 10.478 94.398 58.995 1.00 42.92 -0.271 OA +ATOM 1547 CB ASP B 381 11.739 92.266 60.286 1.00 46.36 0.129 C +ATOM 1548 CG ASP B 381 10.585 91.279 60.197 1.00 52.76 0.188 C +ATOM 1549 OD1 ASP B 381 9.566 91.607 59.552 1.00 55.91 -0.647 OA +ATOM 1550 OD2 ASP B 381 10.695 90.175 60.768 1.00 56.26 -0.647 OA +ATOM 1551 N PHE B 382 11.021 93.568 56.977 1.00 42.29 -0.337 N +ATOM 1552 HN PHE B 382 11.591 92.897 56.463 1.00 0.00 0.164 HD +ATOM 1553 CA PHE B 382 10.086 94.411 56.243 1.00 44.71 0.164 C +ATOM 1554 C PHE B 382 8.643 93.923 56.218 1.00 45.58 0.251 C +ATOM 1555 O PHE B 382 7.775 94.601 55.669 1.00 47.77 -0.271 OA +ATOM 1556 CB PHE B 382 10.587 94.581 54.806 1.00 44.03 0.058 C +ATOM 1557 CG PHE B 382 12.011 95.054 54.713 1.00 42.22 -0.020 A +ATOM 1558 CD1 PHE B 382 12.884 94.493 53.783 1.00 40.74 -0.004 A +ATOM 1559 CD2 PHE B 382 12.476 96.071 55.539 1.00 45.39 -0.004 A +ATOM 1560 CE1 PHE B 382 14.195 94.941 53.678 1.00 45.20 -0.000 A +ATOM 1561 CE2 PHE B 382 13.789 96.528 55.441 1.00 42.75 -0.000 A +ATOM 1562 CZ PHE B 382 14.649 95.964 54.509 1.00 42.32 -0.000 A +ATOM 1563 N GLY B 383 8.380 92.764 56.815 1.00 44.09 -0.336 N +ATOM 1564 HN GLY B 383 9.128 92.249 57.280 1.00 0.00 0.164 HD +ATOM 1565 CA GLY B 383 7.028 92.231 56.806 1.00 48.34 0.189 C +ATOM 1566 C GLY B 383 6.614 91.972 55.368 1.00 50.90 0.253 C +ATOM 1567 O GLY B 383 5.533 92.367 54.931 1.00 51.41 -0.270 OA +ATOM 1568 N LEU B 384 7.491 91.295 54.634 1.00 52.75 -0.337 N +ATOM 1569 HN LEU B 384 8.353 90.974 55.076 1.00 0.00 0.164 HD +ATOM 1570 CA LEU B 384 7.275 90.992 53.228 1.00 55.19 0.159 C +ATOM 1571 C LEU B 384 6.114 90.057 52.892 1.00 58.94 0.251 C +ATOM 1572 O LEU B 384 5.530 90.167 51.816 1.00 59.47 -0.271 OA +ATOM 1573 CB LEU B 384 8.573 90.446 52.632 1.00 54.88 0.032 C +ATOM 1574 CG LEU B 384 9.726 91.454 52.662 1.00 51.59 0.002 C +ATOM 1575 CD1 LEU B 384 11.017 90.796 52.208 1.00 45.97 0.000 C +ATOM 1576 CD2 LEU B 384 9.373 92.637 51.771 1.00 53.04 0.000 C +ATOM 1577 N SER B 385 5.774 89.140 53.792 1.00 64.05 -0.336 N +ATOM 1578 HN SER B 385 6.291 89.076 54.669 1.00 0.00 0.164 HD +ATOM 1579 CA SER B 385 4.665 88.222 53.535 1.00 70.12 0.189 C +ATOM 1580 C SER B 385 3.354 88.996 53.607 1.00 75.85 0.253 C +ATOM 1581 O SER B 385 2.314 88.534 53.139 1.00 76.77 -0.270 OA +ATOM 1582 CB SER B 385 4.644 87.096 54.572 1.00 67.12 0.169 C +ATOM 1583 OG SER B 385 4.282 87.583 55.852 1.00 58.83 -0.380 OA +ATOM 1584 HG SER B 385 4.269 86.884 56.496 1.00 0.00 0.211 HD +ATOM 1585 N ARG B 386 3.428 90.182 54.200 1.00 82.61 -0.337 N +ATOM 1586 HN ARG B 386 4.336 90.493 54.546 1.00 0.00 0.164 HD +ATOM 1587 CA ARG B 386 2.281 91.063 54.383 1.00 88.74 0.159 C +ATOM 1588 C ARG B 386 1.923 91.878 53.135 1.00 92.31 0.251 C +ATOM 1589 O ARG B 386 0.913 92.586 53.123 1.00 92.08 -0.271 OA +ATOM 1590 CB ARG B 386 2.571 92.001 55.564 1.00 90.89 0.034 C +ATOM 1591 CG ARG B 386 1.681 93.230 55.686 1.00 93.95 0.027 C +ATOM 1592 CD ARG B 386 2.246 94.181 56.733 1.00 95.77 0.116 C +ATOM 1593 NE ARG B 386 1.632 95.505 56.687 1.00 96.72 -0.212 N +ATOM 1594 HE ARG B 386 0.852 95.649 56.046 1.00 0.00 0.178 HD +ATOM 1595 CZ ARG B 386 2.028 96.535 57.430 1.00 97.73 0.666 C +ATOM 1596 NH1 ARG B 386 3.037 96.392 58.279 1.00 97.41 -0.235 N +ATOM 1597 1HH1 ARG B 386 3.341 97.182 58.849 1.00 0.00 0.174 HD +ATOM 1598 2HH1 ARG B 386 3.504 95.489 58.362 1.00 0.00 0.174 HD +ATOM 1599 NH2 ARG B 386 1.421 97.710 57.322 1.00 97.83 -0.235 N +ATOM 1600 1HH2 ARG B 386 1.725 98.500 57.892 1.00 0.00 0.174 HD +ATOM 1601 2HH2 ARG B 386 0.645 97.820 56.669 1.00 0.00 0.174 HD +ATOM 1602 N LEU B 387 2.728 91.772 52.081 1.00 95.98 -0.338 N +ATOM 1603 HN LEU B 387 3.538 91.153 52.117 1.00 0.00 0.164 HD +ATOM 1604 CA LEU B 387 2.449 92.543 50.874 1.00 99.89 0.159 C +ATOM 1605 C LEU B 387 3.150 92.098 49.589 1.00102.93 0.251 C +ATOM 1606 O LEU B 387 2.554 92.136 48.510 1.00104.09 -0.271 OA +ATOM 1607 CB LEU B 387 2.756 94.022 51.144 1.00 98.96 0.032 C +ATOM 1608 CG LEU B 387 3.996 94.333 51.993 1.00 98.28 0.002 C +ATOM 1609 CD1 LEU B 387 5.267 93.986 51.236 1.00 97.78 0.000 C +ATOM 1610 CD2 LEU B 387 3.992 95.803 52.361 1.00 98.14 0.000 C +ATOM 1611 N MET B 388 4.407 91.680 49.699 1.00105.85 -0.337 N +ATOM 1612 HN MET B 388 4.844 91.655 50.620 1.00 0.00 0.164 HD +ATOM 1613 CA MET B 388 5.177 91.256 48.532 1.00107.68 0.160 C +ATOM 1614 C MET B 388 4.792 89.870 48.025 1.00108.48 0.251 C +ATOM 1615 O MET B 388 5.165 88.855 48.613 1.00109.34 -0.271 OA +ATOM 1616 CB MET B 388 6.676 91.300 48.854 1.00108.44 0.043 C +ATOM 1617 CG MET B 388 7.590 90.839 47.725 1.00108.77 0.060 C +ATOM 1618 SD MET B 388 8.091 89.110 47.867 1.00109.33 -0.139 SA +ATOM 1619 CE MET B 388 9.663 89.289 48.714 1.00105.50 0.069 C +ATOM 1620 N THR B 389 4.042 89.840 46.927 1.00108.91 -0.336 N +ATOM 1621 HN THR B 389 3.762 90.720 46.494 1.00 0.00 0.164 HD +ATOM 1622 CA THR B 389 3.608 88.585 46.324 1.00109.26 0.186 C +ATOM 1623 C THR B 389 4.803 87.844 45.727 1.00109.02 0.253 C +ATOM 1624 O THR B 389 5.945 88.282 45.862 1.00108.94 -0.270 OA +ATOM 1625 CB THR B 389 2.553 88.839 45.217 1.00109.72 0.140 C +ATOM 1626 CG2 THR B 389 3.046 89.897 44.240 1.00109.05 0.034 C +ATOM 1627 OG1 THR B 389 2.282 87.617 44.516 1.00108.56 -0.382 OA +ATOM 1628 HG1 THR B 389 1.974 86.957 45.126 1.00 0.00 0.210 HD +ATOM 1629 N GLY B 390 4.537 86.718 45.074 1.00108.54 -0.336 N +ATOM 1630 HN GLY B 390 3.574 86.392 44.996 1.00 0.00 0.164 HD +ATOM 1631 CA GLY B 390 5.610 85.950 44.472 1.00107.43 0.189 C +ATOM 1632 C GLY B 390 5.700 84.538 45.010 1.00107.08 0.253 C +ATOM 1633 O GLY B 390 5.191 84.240 46.092 1.00107.57 -0.270 OA +ATOM 1634 N ASP B 391 6.361 83.668 44.252 1.00106.09 -0.337 N +ATOM 1635 HN ASP B 391 6.765 83.990 43.372 1.00 0.00 0.164 HD +ATOM 1636 CA ASP B 391 6.530 82.270 44.632 1.00103.55 0.170 C +ATOM 1637 C ASP B 391 7.237 82.178 45.984 1.00100.42 0.252 C +ATOM 1638 O ASP B 391 7.327 81.105 46.583 1.00 99.63 -0.271 OA +ATOM 1639 CB ASP B 391 7.344 81.537 43.563 1.00105.12 0.129 C +ATOM 1640 CG ASP B 391 7.140 80.036 43.602 1.00107.68 0.188 C +ATOM 1641 OD1 ASP B 391 7.918 79.311 42.944 1.00108.66 -0.647 OA +ATOM 1642 OD2 ASP B 391 6.195 79.581 44.280 1.00108.47 -0.647 OA +ATOM 1643 N THR B 392 7.738 83.318 46.454 1.00 96.37 -0.336 N +ATOM 1644 HN THR B 392 7.635 84.168 45.900 1.00 0.00 0.164 HD +ATOM 1645 CA THR B 392 8.428 83.391 47.732 1.00 92.38 0.186 C +ATOM 1646 C THR B 392 7.475 83.004 48.850 1.00 90.43 0.253 C +ATOM 1647 O THR B 392 7.679 81.999 49.527 1.00 89.91 -0.270 OA +ATOM 1648 CB THR B 392 8.945 84.812 48.024 1.00 91.96 0.140 C +ATOM 1649 CG2 THR B 392 9.643 84.850 49.372 1.00 90.52 0.034 C +ATOM 1650 OG1 THR B 392 9.865 85.212 47.002 1.00 91.73 -0.382 OA +ATOM 1651 HG1 THR B 392 9.428 85.188 46.159 1.00 0.00 0.210 HD +ATOM 1652 N TYR B 393 6.435 83.805 49.054 1.00 88.33 -0.337 N +ATOM 1653 HN TYR B 393 6.304 84.632 48.471 1.00 0.00 0.164 HD +ATOM 1654 CA TYR B 393 5.484 83.500 50.110 1.00 87.81 0.164 C +ATOM 1655 C TYR B 393 4.281 82.724 49.614 1.00 88.50 0.251 C +ATOM 1656 O TYR B 393 3.725 83.004 48.552 1.00 87.91 -0.271 OA +ATOM 1657 CB TYR B 393 5.041 84.773 50.823 1.00 84.96 0.058 C +ATOM 1658 CG TYR B 393 6.185 85.463 51.516 1.00 81.76 -0.020 A +ATOM 1659 CD1 TYR B 393 6.928 86.443 50.860 1.00 79.05 -0.002 A +ATOM 1660 CD2 TYR B 393 6.547 85.115 52.817 1.00 79.35 -0.002 A +ATOM 1661 CE1 TYR B 393 8.001 87.063 51.480 1.00 77.45 0.024 A +ATOM 1662 CE2 TYR B 393 7.623 85.728 53.451 1.00 77.45 0.024 A +ATOM 1663 CZ TYR B 393 8.345 86.704 52.775 1.00 77.81 0.089 A +ATOM 1664 OH TYR B 393 9.405 87.331 53.389 1.00 73.09 -0.359 OA +ATOM 1665 HH TYR B 393 9.641 87.085 54.276 1.00 0.00 0.217 HD +ATOM 1666 N THR B 394 3.885 81.743 50.411 1.00 88.86 -0.336 N +ATOM 1667 HN THR B 394 4.381 81.592 51.290 1.00 0.00 0.164 HD +ATOM 1668 CA THR B 394 2.772 80.877 50.078 1.00 90.08 0.186 C +ATOM 1669 C THR B 394 1.830 80.741 51.265 1.00 90.30 0.253 C +ATOM 1670 O THR B 394 2.140 81.197 52.363 1.00 90.29 -0.270 OA +ATOM 1671 CB THR B 394 3.311 79.491 49.664 1.00 90.77 0.140 C +ATOM 1672 CG2 THR B 394 2.205 78.461 49.607 1.00 91.02 0.034 C +ATOM 1673 OG1 THR B 394 3.947 79.597 48.385 1.00 90.67 -0.382 OA +ATOM 1674 HG1 THR B 394 4.279 78.744 48.130 1.00 0.00 0.210 HD +ATOM 1675 N ALA B 395 0.683 80.108 51.032 1.00 92.17 -0.337 N +ATOM 1676 HN ALA B 395 0.503 79.756 50.092 1.00 0.00 0.164 HD +ATOM 1677 CA ALA B 395 -0.330 79.894 52.062 1.00 93.30 0.159 C +ATOM 1678 C ALA B 395 0.110 78.906 53.144 1.00 94.85 0.251 C +ATOM 1679 O ALA B 395 0.607 77.816 52.850 1.00 95.37 -0.271 OA +ATOM 1680 CB ALA B 395 -1.619 79.412 51.418 1.00 92.96 0.034 C +ATOM 1681 N HIS B 396 -0.096 79.294 54.400 1.00 96.13 -0.337 N +ATOM 1682 HN HIS B 396 -0.534 80.199 54.573 1.00 0.00 0.164 HD +ATOM 1683 CA HIS B 396 0.285 78.465 55.537 1.00 97.49 0.165 C +ATOM 1684 C HIS B 396 -0.261 79.037 56.841 1.00 97.02 0.251 C +ATOM 1685 O HIS B 396 -0.073 80.220 57.138 1.00 96.46 -0.271 OA +ATOM 1686 CB HIS B 396 1.808 78.377 55.606 1.00100.00 0.077 C +ATOM 1687 CG HIS B 396 2.318 77.268 56.469 1.00103.17 0.054 A +ATOM 1688 CD2 HIS B 396 2.879 76.081 56.145 1.00104.07 0.086 A +ATOM 1689 ND1 HIS B 396 2.308 77.324 57.848 1.00105.51 -0.340 N +ATOM 1690 HD1 HIS B 396 1.943 78.097 58.405 1.00 0.00 0.167 HD +ATOM 1691 CE1 HIS B 396 2.846 76.219 58.333 1.00105.21 0.151 A +ATOM 1692 NE2 HIS B 396 3.201 75.448 57.321 1.00105.24 -0.336 N +ATOM 1693 HE2 HIS B 396 3.642 74.532 57.400 1.00 0.00 0.168 HD +ATOM 1694 N ALA B 397 -0.919 78.182 57.620 1.00 96.42 -0.338 N +ATOM 1695 HN ALA B 397 -1.013 77.212 57.318 1.00 0.00 0.164 HD +ATOM 1696 CA ALA B 397 -1.510 78.584 58.889 1.00 95.22 0.159 C +ATOM 1697 C ALA B 397 -2.421 79.762 58.603 1.00 94.55 0.251 C +ATOM 1698 O ALA B 397 -2.515 80.707 59.388 1.00 95.07 -0.271 OA +ATOM 1699 CB ALA B 397 -0.426 78.976 59.875 1.00 94.46 0.034 C +ATOM 1700 N GLY B 398 -3.087 79.690 57.456 1.00 93.37 -0.336 N +ATOM 1701 HN GLY B 398 -2.964 78.877 56.853 1.00 0.00 0.164 HD +ATOM 1702 CA GLY B 398 -3.985 80.751 57.051 1.00 92.57 0.189 C +ATOM 1703 C GLY B 398 -3.207 81.961 56.573 1.00 92.15 0.253 C +ATOM 1704 O GLY B 398 -3.670 82.704 55.706 1.00 93.22 -0.270 OA +ATOM 1705 N ALA B 399 -2.021 82.159 57.142 1.00 90.20 -0.337 N +ATOM 1706 HN ALA B 399 -1.703 81.507 57.859 1.00 0.00 0.164 HD +ATOM 1707 CA ALA B 399 -1.160 83.279 56.775 1.00 86.69 0.159 C +ATOM 1708 C ALA B 399 -0.246 82.850 55.633 1.00 83.96 0.251 C +ATOM 1709 O ALA B 399 -0.533 81.878 54.934 1.00 82.76 -0.271 OA +ATOM 1710 CB ALA B 399 -0.330 83.722 57.977 1.00 86.13 0.034 C +ATOM 1711 N LYS B 400 0.848 83.577 55.435 1.00 80.89 -0.338 N +ATOM 1712 HN LYS B 400 1.034 84.382 56.033 1.00 0.00 0.164 HD +ATOM 1713 CA LYS B 400 1.785 83.237 54.373 1.00 77.37 0.159 C +ATOM 1714 C LYS B 400 3.196 83.069 54.909 1.00 74.19 0.251 C +ATOM 1715 O LYS B 400 3.632 83.820 55.776 1.00 72.06 -0.271 OA +ATOM 1716 CB LYS B 400 1.761 84.300 53.271 1.00 78.88 0.032 C +ATOM 1717 CG LYS B 400 0.458 84.337 52.487 1.00 79.79 0.004 C +ATOM 1718 CD LYS B 400 0.579 85.204 51.247 1.00 82.91 0.032 C +ATOM 1719 CE LYS B 400 -0.699 85.165 50.423 1.00 83.71 0.206 C +ATOM 1720 NZ LYS B 400 -0.578 85.965 49.173 1.00 83.83 -0.064 N +ATOM 1721 HZ1 LYS B 400 -1.435 85.939 48.620 1.00 0.00 0.275 HD +ATOM 1722 HZ2 LYS B 400 0.228 85.671 48.621 1.00 0.00 0.275 HD +ATOM 1723 HZ3 LYS B 400 -0.295 86.924 49.373 1.00 0.00 0.275 HD +ATOM 1724 N PHE B 401 3.903 82.075 54.380 1.00 73.11 -0.337 N +ATOM 1725 HN PHE B 401 3.476 81.499 53.654 1.00 0.00 0.164 HD +ATOM 1726 CA PHE B 401 5.268 81.778 54.800 1.00 71.48 0.164 C +ATOM 1727 C PHE B 401 6.141 81.423 53.602 1.00 68.24 0.254 C +ATOM 1728 O PHE B 401 5.652 80.894 52.604 1.00 69.79 -0.270 OA +ATOM 1729 CB PHE B 401 5.273 80.593 55.777 1.00 76.06 0.058 C +ATOM 1730 CG PHE B 401 4.671 80.898 57.124 1.00 80.39 -0.020 A +ATOM 1731 CD1 PHE B 401 4.005 79.905 57.836 1.00 81.97 -0.004 A +ATOM 1732 CD2 PHE B 401 4.787 82.164 57.694 1.00 82.77 -0.004 A +ATOM 1733 CE1 PHE B 401 3.462 80.169 59.093 1.00 83.90 -0.000 A +ATOM 1734 CE2 PHE B 401 4.248 82.437 58.950 1.00 82.28 -0.000 A +ATOM 1735 CZ PHE B 401 3.585 81.439 59.650 1.00 83.17 -0.000 A +ATOM 1736 N PRO B 402 7.446 81.731 53.678 1.00 64.67 -0.312 N +ATOM 1737 CA PRO B 402 8.375 81.422 52.587 1.00 60.15 0.163 C +ATOM 1738 C PRO B 402 8.840 79.978 52.780 1.00 57.73 0.251 C +ATOM 1739 O PRO B 402 9.864 79.720 53.416 1.00 57.02 -0.271 OA +ATOM 1740 CB PRO B 402 9.489 82.436 52.797 1.00 61.76 0.034 C +ATOM 1741 CG PRO B 402 9.562 82.521 54.288 1.00 61.06 0.027 C +ATOM 1742 CD PRO B 402 8.099 82.579 54.694 1.00 63.09 0.105 C +ATOM 1743 N ILE B 403 8.062 79.046 52.237 1.00 54.84 -0.338 N +ATOM 1744 HN ILE B 403 7.239 79.345 51.715 1.00 0.00 0.164 HD +ATOM 1745 CA ILE B 403 8.329 77.615 52.352 1.00 49.28 0.159 C +ATOM 1746 C ILE B 403 9.788 77.196 52.181 1.00 46.51 0.251 C +ATOM 1747 O ILE B 403 10.310 76.417 52.979 1.00 46.17 -0.271 OA +ATOM 1748 CB ILE B 403 7.473 76.822 51.343 1.00 53.22 0.029 C +ATOM 1749 CG1 ILE B 403 5.990 77.127 51.569 1.00 56.68 0.002 C +ATOM 1750 CG2 ILE B 403 7.728 75.331 51.496 1.00 54.57 0.002 C +ATOM 1751 CD1 ILE B 403 5.478 76.726 52.943 1.00 60.66 0.000 C +ATOM 1752 N LYS B 404 10.449 77.710 51.150 1.00 43.32 -0.338 N +ATOM 1753 HN LYS B 404 9.979 78.368 50.528 1.00 0.00 0.164 HD +ATOM 1754 CA LYS B 404 11.839 77.345 50.897 1.00 45.29 0.159 C +ATOM 1755 C LYS B 404 12.862 77.845 51.927 1.00 45.08 0.251 C +ATOM 1756 O LYS B 404 14.029 77.462 51.874 1.00 40.37 -0.271 OA +ATOM 1757 CB LYS B 404 12.253 77.799 49.495 1.00 47.44 0.032 C +ATOM 1758 CG LYS B 404 11.600 77.010 48.364 1.00 51.71 0.004 C +ATOM 1759 CD LYS B 404 12.136 77.457 47.010 1.00 59.07 0.032 C +ATOM 1760 CE LYS B 404 11.398 76.797 45.852 1.00 63.83 0.206 C +ATOM 1761 NZ LYS B 404 11.518 75.316 45.872 1.00 66.28 -0.064 N +ATOM 1762 HZ1 LYS B 404 11.024 74.874 45.097 1.00 0.00 0.275 HD +ATOM 1763 HZ2 LYS B 404 11.212 74.935 46.767 1.00 0.00 0.275 HD +ATOM 1764 HZ3 LYS B 404 12.496 75.027 45.897 1.00 0.00 0.275 HD +ATOM 1765 N TRP B 405 12.421 78.690 52.857 1.00 43.26 -0.337 N +ATOM 1766 HN TRP B 405 11.442 78.974 52.835 1.00 0.00 0.164 HD +ATOM 1767 CA TRP B 405 13.287 79.230 53.914 1.00 44.35 0.164 C +ATOM 1768 C TRP B 405 12.816 78.714 55.275 1.00 45.92 0.251 C +ATOM 1769 O TRP B 405 13.487 78.902 56.289 1.00 46.80 -0.271 OA +ATOM 1770 CB TRP B 405 13.220 80.766 53.931 1.00 41.89 0.060 C +ATOM 1771 CG TRP B 405 14.113 81.469 52.947 1.00 37.51 -0.001 A +ATOM 1772 CD1 TRP B 405 15.362 81.976 53.188 1.00 41.01 0.068 A +ATOM 1773 CD2 TRP B 405 13.824 81.756 51.572 1.00 40.95 0.013 A +ATOM 1774 CE2 TRP B 405 14.943 82.443 51.044 1.00 39.54 0.056 A +ATOM 1775 CE3 TRP B 405 12.727 81.503 50.734 1.00 39.21 0.001 A +ATOM 1776 NE1 TRP B 405 15.866 82.564 52.051 1.00 38.04 -0.352 N +ATOM 1777 HE1 TRP B 405 16.777 83.016 51.970 1.00 0.00 0.166 HD +ATOM 1778 CZ2 TRP B 405 14.994 82.879 49.716 1.00 37.01 0.017 A +ATOM 1779 CZ3 TRP B 405 12.780 81.938 49.414 1.00 37.12 0.000 A +ATOM 1780 CH2 TRP B 405 13.905 82.619 48.920 1.00 41.36 0.002 A +ATOM 1781 N THR B 406 11.663 78.053 55.282 1.00 45.75 -0.336 N +ATOM 1782 HN THR B 406 11.185 77.892 54.395 1.00 0.00 0.164 HD +ATOM 1783 CA THR B 406 11.053 77.548 56.507 1.00 45.29 0.186 C +ATOM 1784 C THR B 406 11.493 76.167 56.975 1.00 45.66 0.253 C +ATOM 1785 O THR B 406 11.519 75.208 56.203 1.00 45.29 -0.270 OA +ATOM 1786 CB THR B 406 9.529 77.543 56.367 1.00 45.72 0.140 C +ATOM 1787 CG2 THR B 406 8.869 77.184 57.689 1.00 49.56 0.034 C +ATOM 1788 OG1 THR B 406 9.095 78.843 55.952 1.00 49.87 -0.382 OA +ATOM 1789 HG1 THR B 406 8.149 78.840 55.865 1.00 0.00 0.210 HD +ATOM 1790 N ALA B 407 11.810 76.080 58.264 1.00 44.67 -0.337 N +ATOM 1791 HN ALA B 407 11.737 76.917 58.842 1.00 0.00 0.164 HD +ATOM 1792 CA ALA B 407 12.258 74.839 58.886 1.00 43.43 0.160 C +ATOM 1793 C ALA B 407 11.137 73.786 58.939 1.00 45.39 0.254 C +ATOM 1794 O ALA B 407 9.954 74.122 59.030 1.00 36.97 -0.270 OA +ATOM 1795 CB ALA B 407 12.770 75.135 60.293 1.00 36.35 0.034 C +ATOM 1796 N PRO B 408 11.503 72.496 58.881 1.00 47.56 -0.312 N +ATOM 1797 CA PRO B 408 10.539 71.388 58.922 1.00 49.63 0.163 C +ATOM 1798 C PRO B 408 9.515 71.499 60.052 1.00 50.38 0.251 C +ATOM 1799 O PRO B 408 8.307 71.433 59.810 1.00 51.33 -0.271 OA +ATOM 1800 CB PRO B 408 11.435 70.163 59.075 1.00 52.37 0.034 C +ATOM 1801 CG PRO B 408 12.646 70.551 58.281 1.00 52.18 0.027 C +ATOM 1802 CD PRO B 408 12.876 71.989 58.711 1.00 47.72 0.105 C +ATOM 1803 N GLU B 409 10.001 71.669 61.279 1.00 47.91 -0.338 N +ATOM 1804 HN GLU B 409 11.011 71.723 61.410 1.00 0.00 0.164 HD +ATOM 1805 CA GLU B 409 9.127 71.780 62.443 1.00 47.85 0.160 C +ATOM 1806 C GLU B 409 8.154 72.949 62.306 1.00 49.49 0.251 C +ATOM 1807 O GLU B 409 7.024 72.886 62.796 1.00 51.37 -0.271 OA +ATOM 1808 CB GLU B 409 9.954 71.976 63.714 1.00 50.73 0.043 C +ATOM 1809 CG GLU B 409 10.641 73.333 63.782 1.00 49.30 0.100 C +ATOM 1810 CD GLU B 409 12.117 73.270 63.443 1.00 49.71 0.185 C +ATOM 1811 OE1 GLU B 409 12.510 72.407 62.631 1.00 51.12 -0.647 OA +ATOM 1812 OE2 GLU B 409 12.883 74.095 63.983 1.00 51.98 -0.647 OA +ATOM 1813 N SER B 410 8.603 74.018 61.652 1.00 44.40 -0.336 N +ATOM 1814 HN SER B 410 9.552 74.008 61.279 1.00 0.00 0.164 HD +ATOM 1815 CA SER B 410 7.776 75.204 61.454 1.00 45.83 0.189 C +ATOM 1816 C SER B 410 6.685 74.939 60.424 1.00 46.48 0.253 C +ATOM 1817 O SER B 410 5.587 75.477 60.523 1.00 48.07 -0.270 OA +ATOM 1818 CB SER B 410 8.639 76.385 60.992 1.00 44.33 0.169 C +ATOM 1819 OG SER B 410 9.675 76.658 61.922 1.00 43.10 -0.380 OA +ATOM 1820 HG SER B 410 10.209 77.389 61.636 1.00 0.00 0.211 HD +ATOM 1821 N LEU B 411 7.001 74.117 59.428 1.00 47.38 -0.337 N +ATOM 1822 HN LEU B 411 7.939 73.719 59.391 1.00 0.00 0.164 HD +ATOM 1823 CA LEU B 411 6.041 73.769 58.386 1.00 49.69 0.159 C +ATOM 1824 C LEU B 411 4.993 72.780 58.900 1.00 50.59 0.251 C +ATOM 1825 O LEU B 411 3.801 72.933 58.633 1.00 49.41 -0.271 OA +ATOM 1826 CB LEU B 411 6.764 73.159 57.178 1.00 48.27 0.032 C +ATOM 1827 CG LEU B 411 7.581 74.106 56.288 1.00 45.55 0.002 C +ATOM 1828 CD1 LEU B 411 8.377 73.319 55.249 1.00 45.56 0.000 C +ATOM 1829 CD2 LEU B 411 6.642 75.077 55.611 1.00 46.75 0.000 C +ATOM 1830 N ALA B 412 5.440 71.783 59.656 1.00 52.49 -0.338 N +ATOM 1831 HN ALA B 412 6.434 71.738 59.879 1.00 0.00 0.164 HD +ATOM 1832 CA ALA B 412 4.548 70.749 60.177 1.00 57.20 0.159 C +ATOM 1833 C ALA B 412 3.726 71.100 61.417 1.00 59.67 0.251 C +ATOM 1834 O ALA B 412 2.547 70.746 61.495 1.00 59.80 -0.271 OA +ATOM 1835 CB ALA B 412 5.345 69.472 60.437 1.00 55.68 0.034 C +ATOM 1836 N TYR B 413 4.332 71.787 62.383 1.00 61.57 -0.337 N +ATOM 1837 HN TYR B 413 5.303 72.076 62.265 1.00 0.00 0.164 HD +ATOM 1838 CA TYR B 413 3.617 72.131 63.611 1.00 62.41 0.164 C +ATOM 1839 C TYR B 413 3.602 73.622 63.935 1.00 60.98 0.251 C +ATOM 1840 O TYR B 413 3.224 74.019 65.039 1.00 54.23 -0.271 OA +ATOM 1841 CB TYR B 413 4.216 71.361 64.792 1.00 66.43 0.058 C +ATOM 1842 CG TYR B 413 4.663 69.960 64.436 1.00 72.86 -0.020 A +ATOM 1843 CD1 TYR B 413 5.924 69.730 63.882 1.00 75.43 -0.002 A +ATOM 1844 CD2 TYR B 413 3.817 68.868 64.622 1.00 75.63 -0.002 A +ATOM 1845 CE1 TYR B 413 6.331 68.443 63.522 1.00 77.75 0.024 A +ATOM 1846 CE2 TYR B 413 4.213 67.576 64.263 1.00 78.28 0.024 A +ATOM 1847 CZ TYR B 413 5.471 67.371 63.714 1.00 78.89 0.089 A +ATOM 1848 OH TYR B 413 5.864 66.100 63.356 1.00 79.66 -0.359 OA +ATOM 1849 HH TYR B 413 5.275 65.366 63.487 1.00 0.00 0.217 HD +ATOM 1850 N ASN B 414 4.007 74.443 62.972 1.00 60.67 -0.337 N +ATOM 1851 HN ASN B 414 4.303 74.053 62.077 1.00 0.00 0.164 HD +ATOM 1852 CA ASN B 414 4.038 75.890 63.163 1.00 62.84 0.169 C +ATOM 1853 C ASN B 414 4.831 76.309 64.395 1.00 60.64 0.251 C +ATOM 1854 O ASN B 414 4.504 77.299 65.046 1.00 57.18 -0.271 OA +ATOM 1855 CB ASN B 414 2.614 76.438 63.258 1.00 67.26 0.119 C +ATOM 1856 CG ASN B 414 1.893 76.419 61.928 1.00 73.04 0.230 C +ATOM 1857 ND2 ASN B 414 1.123 75.364 61.692 1.00 73.40 -0.369 N +ATOM 1858 1HD2 ASN B 414 1.009 74.604 62.362 1.00 0.00 0.159 HD +ATOM 1859 2HD2 ASN B 414 0.637 75.351 60.795 1.00 0.00 0.159 HD +ATOM 1860 OD1 ASN B 414 2.031 77.338 61.118 1.00 76.92 -0.273 OA +ATOM 1861 N LYS B 415 5.875 75.551 64.711 1.00 59.71 -0.338 N +ATOM 1862 HN LYS B 415 6.090 74.734 64.139 1.00 0.00 0.164 HD +ATOM 1863 CA LYS B 415 6.718 75.862 65.856 1.00 59.77 0.159 C +ATOM 1864 C LYS B 415 7.915 76.696 65.413 1.00 58.43 0.251 C +ATOM 1865 O LYS B 415 8.851 76.186 64.792 1.00 58.59 -0.271 OA +ATOM 1866 CB LYS B 415 7.201 74.574 66.529 1.00 64.86 0.032 C +ATOM 1867 CG LYS B 415 6.091 73.781 67.207 1.00 71.55 0.004 C +ATOM 1868 CD LYS B 415 6.595 72.447 67.744 1.00 76.07 0.032 C +ATOM 1869 CE LYS B 415 5.465 71.656 68.389 1.00 78.31 0.206 C +ATOM 1870 NZ LYS B 415 5.894 70.292 68.808 1.00 78.93 -0.064 N +ATOM 1871 HZ1 LYS B 415 5.137 69.762 69.240 1.00 0.00 0.275 HD +ATOM 1872 HZ2 LYS B 415 6.709 70.335 69.420 1.00 0.00 0.275 HD +ATOM 1873 HZ3 LYS B 415 6.303 69.779 68.027 1.00 0.00 0.275 HD +ATOM 1874 N PHE B 416 7.871 77.985 65.723 1.00 53.98 -0.337 N +ATOM 1875 HN PHE B 416 7.059 78.352 66.220 1.00 0.00 0.164 HD +ATOM 1876 CA PHE B 416 8.957 78.886 65.369 1.00 52.76 0.164 C +ATOM 1877 C PHE B 416 9.841 79.144 66.576 1.00 51.11 0.251 C +ATOM 1878 O PHE B 416 9.355 79.300 67.693 1.00 52.83 -0.271 OA +ATOM 1879 CB PHE B 416 8.413 80.218 64.857 1.00 50.17 0.058 C +ATOM 1880 CG PHE B 416 7.721 80.121 63.534 1.00 54.39 -0.020 A +ATOM 1881 CD1 PHE B 416 6.405 79.681 63.452 1.00 54.94 -0.004 A +ATOM 1882 CD2 PHE B 416 8.385 80.478 62.366 1.00 54.34 -0.004 A +ATOM 1883 CE1 PHE B 416 5.759 79.601 62.221 1.00 56.03 -0.000 A +ATOM 1884 CE2 PHE B 416 7.751 80.401 61.132 1.00 55.73 -0.000 A +ATOM 1885 CZ PHE B 416 6.435 79.963 61.058 1.00 55.82 -0.000 A +ATOM 1886 N SER B 417 11.144 79.191 66.349 1.00 47.39 -0.336 N +ATOM 1887 HN SER B 417 11.497 79.052 65.402 1.00 0.00 0.164 HD +ATOM 1888 CA SER B 417 12.076 79.439 67.434 1.00 47.42 0.189 C +ATOM 1889 C SER B 417 13.384 79.974 66.874 1.00 47.40 0.253 C +ATOM 1890 O SER B 417 13.507 80.230 65.677 1.00 47.39 -0.270 OA +ATOM 1891 CB SER B 417 12.339 78.149 68.222 1.00 43.71 0.169 C +ATOM 1892 OG SER B 417 13.054 77.208 67.441 1.00 39.03 -0.380 OA +ATOM 1893 HG SER B 417 13.217 76.409 67.929 1.00 0.00 0.211 HD +ATOM 1894 N ILE B 418 14.361 80.136 67.753 1.00 47.40 -0.337 N +ATOM 1895 HN ILE B 418 14.194 79.905 68.732 1.00 0.00 0.164 HD +ATOM 1896 CA ILE B 418 15.661 80.633 67.355 1.00 48.26 0.159 C +ATOM 1897 C ILE B 418 16.301 79.617 66.401 1.00 45.79 0.251 C +ATOM 1898 O ILE B 418 17.032 79.987 65.479 1.00 44.19 -0.271 OA +ATOM 1899 CB ILE B 418 16.549 80.860 68.608 1.00 46.43 0.029 C +ATOM 1900 CG1 ILE B 418 17.400 82.114 68.417 1.00 48.11 0.002 C +ATOM 1901 CG2 ILE B 418 17.412 79.640 68.884 1.00 45.13 0.002 C +ATOM 1902 CD1 ILE B 418 18.308 82.069 67.227 1.00 48.96 0.000 C +ATOM 1903 N LYS B 419 16.007 78.336 66.615 1.00 46.30 -0.338 N +ATOM 1904 HN LYS B 419 15.385 78.088 67.385 1.00 0.00 0.164 HD +ATOM 1905 CA LYS B 419 16.556 77.279 65.771 1.00 44.64 0.159 C +ATOM 1906 C LYS B 419 15.925 77.267 64.379 1.00 44.82 0.251 C +ATOM 1907 O LYS B 419 16.535 76.788 63.421 1.00 47.43 -0.271 OA +ATOM 1908 CB LYS B 419 16.379 75.915 66.440 1.00 47.35 0.032 C +ATOM 1909 CG LYS B 419 17.202 75.736 67.709 1.00 49.72 0.004 C +ATOM 1910 CD LYS B 419 18.691 75.849 67.421 1.00 47.13 0.032 C +ATOM 1911 CE LYS B 419 19.519 75.550 68.656 1.00 45.98 0.206 C +ATOM 1912 NZ LYS B 419 20.958 75.832 68.401 1.00 49.71 -0.064 N +ATOM 1913 HZ1 LYS B 419 21.515 75.631 69.232 1.00 0.00 0.275 HD +ATOM 1914 HZ2 LYS B 419 21.104 76.785 68.068 1.00 0.00 0.275 HD +ATOM 1915 HZ3 LYS B 419 21.303 75.330 67.583 1.00 0.00 0.275 HD +ATOM 1916 N SER B 420 14.707 77.782 64.258 1.00 41.60 -0.336 N +ATOM 1917 HN SER B 420 14.217 78.140 65.078 1.00 0.00 0.164 HD +ATOM 1918 CA SER B 420 14.077 77.832 62.946 1.00 43.13 0.189 C +ATOM 1919 C SER B 420 14.754 78.976 62.193 1.00 41.45 0.254 C +ATOM 1920 O SER B 420 14.919 78.912 60.975 1.00 41.75 -0.270 OA +ATOM 1921 CB SER B 420 12.558 78.045 63.055 1.00 41.00 0.169 C +ATOM 1922 OG SER B 420 12.223 79.222 63.764 1.00 52.30 -0.380 OA +ATOM 1923 HG SER B 420 11.285 79.354 63.831 1.00 0.00 0.211 HD +ATOM 1924 N ASP B 421 15.164 80.016 62.921 1.00 39.77 -0.337 N +ATOM 1925 HN ASP B 421 14.981 80.036 63.924 1.00 0.00 0.164 HD +ATOM 1926 CA ASP B 421 15.873 81.126 62.292 1.00 37.44 0.170 C +ATOM 1927 C ASP B 421 17.214 80.577 61.810 1.00 37.08 0.251 C +ATOM 1928 O ASP B 421 17.734 80.999 60.778 1.00 36.38 -0.271 OA +ATOM 1929 CB ASP B 421 16.146 82.266 63.279 1.00 39.97 0.129 C +ATOM 1930 CG ASP B 421 14.912 83.085 63.597 1.00 46.97 0.188 C +ATOM 1931 OD1 ASP B 421 13.957 83.090 62.787 1.00 47.16 -0.647 OA +ATOM 1932 OD2 ASP B 421 14.912 83.746 64.661 1.00 50.54 -0.647 OA +ATOM 1933 N VAL B 422 17.775 79.637 62.567 1.00 33.02 -0.338 N +ATOM 1934 HN VAL B 422 17.304 79.332 63.419 1.00 0.00 0.164 HD +ATOM 1935 CA VAL B 422 19.054 79.035 62.198 1.00 36.44 0.159 C +ATOM 1936 C VAL B 422 18.945 78.272 60.875 1.00 38.23 0.251 C +ATOM 1937 O VAL B 422 19.888 78.250 60.083 1.00 40.47 -0.271 OA +ATOM 1938 CB VAL B 422 19.568 78.071 63.298 1.00 37.51 0.029 C +ATOM 1939 CG1 VAL B 422 20.818 77.337 62.812 1.00 36.35 0.002 C +ATOM 1940 CG2 VAL B 422 19.881 78.853 64.572 1.00 34.87 0.002 C +ATOM 1941 N TRP B 423 17.796 77.647 60.631 1.00 38.90 -0.337 N +ATOM 1942 HN TRP B 423 17.042 77.682 61.317 1.00 0.00 0.164 HD +ATOM 1943 CA TRP B 423 17.611 76.911 59.382 1.00 37.96 0.164 C +ATOM 1944 C TRP B 423 17.557 77.922 58.248 1.00 33.76 0.251 C +ATOM 1945 O TRP B 423 18.247 77.775 57.243 1.00 33.02 -0.271 OA +ATOM 1946 CB TRP B 423 16.317 76.088 59.415 1.00 36.76 0.060 C +ATOM 1947 CG TRP B 423 15.986 75.416 58.106 1.00 42.85 -0.001 A +ATOM 1948 CD1 TRP B 423 15.540 76.020 56.960 1.00 46.50 0.068 A +ATOM 1949 CD2 TRP B 423 16.056 74.012 57.816 1.00 38.45 0.013 A +ATOM 1950 CE2 TRP B 423 15.633 73.838 56.477 1.00 41.58 0.056 A +ATOM 1951 CE3 TRP B 423 16.433 72.884 58.557 1.00 41.07 0.001 A +ATOM 1952 NE1 TRP B 423 15.326 75.077 55.978 1.00 44.40 -0.352 N +ATOM 1953 HE1 TRP B 423 14.993 75.270 55.033 1.00 0.00 0.166 HD +ATOM 1954 CZ2 TRP B 423 15.577 72.580 55.863 1.00 40.24 0.017 A +ATOM 1955 CZ3 TRP B 423 16.380 71.626 57.943 1.00 40.67 0.000 A +ATOM 1956 CH2 TRP B 423 15.955 71.489 56.612 1.00 41.80 0.002 A +ATOM 1957 N ALA B 424 16.734 78.950 58.427 1.00 33.67 -0.338 N +ATOM 1958 HN ALA B 424 16.196 79.008 59.292 1.00 0.00 0.164 HD +ATOM 1959 CA ALA B 424 16.577 79.995 57.428 1.00 36.84 0.159 C +ATOM 1960 C ALA B 424 17.920 80.673 57.147 1.00 39.93 0.251 C +ATOM 1961 O ALA B 424 18.171 81.120 56.029 1.00 41.78 -0.271 OA +ATOM 1962 CB ALA B 424 15.538 81.024 57.904 1.00 35.37 0.034 C +ATOM 1963 N PHE B 425 18.785 80.743 58.157 1.00 41.75 -0.337 N +ATOM 1964 HN PHE B 425 18.528 80.362 59.068 1.00 0.00 0.164 HD +ATOM 1965 CA PHE B 425 20.099 81.359 57.977 1.00 43.51 0.164 C +ATOM 1966 C PHE B 425 20.921 80.510 57.013 1.00 44.33 0.251 C +ATOM 1967 O PHE B 425 21.627 81.034 56.150 1.00 44.00 -0.271 OA +ATOM 1968 CB PHE B 425 20.846 81.465 59.309 1.00 41.03 0.058 C +ATOM 1969 CG PHE B 425 22.227 82.054 59.179 1.00 40.39 -0.020 A +ATOM 1970 CD1 PHE B 425 22.396 83.408 58.902 1.00 41.59 -0.004 A +ATOM 1971 CD2 PHE B 425 23.355 81.250 59.297 1.00 36.50 -0.004 A +ATOM 1972 CE1 PHE B 425 23.675 83.954 58.742 1.00 40.99 -0.000 A +ATOM 1973 CE2 PHE B 425 24.636 81.785 59.139 1.00 42.92 -0.000 A +ATOM 1974 CZ PHE B 425 24.795 83.139 58.861 1.00 39.73 -0.000 A +ATOM 1975 N GLY B 426 20.833 79.192 57.177 1.00 45.81 -0.336 N +ATOM 1976 HN GLY B 426 20.249 78.814 57.923 1.00 0.00 0.164 HD +ATOM 1977 CA GLY B 426 21.560 78.288 56.304 1.00 40.63 0.189 C +ATOM 1978 C GLY B 426 21.194 78.540 54.852 1.00 40.02 0.253 C +ATOM 1979 O GLY B 426 22.050 78.486 53.969 1.00 40.34 -0.270 OA +ATOM 1980 N VAL B 427 19.918 78.812 54.598 1.00 34.79 -0.337 N +ATOM 1981 HN VAL B 427 19.245 78.830 55.364 1.00 0.00 0.164 HD +ATOM 1982 CA VAL B 427 19.468 79.084 53.242 1.00 37.36 0.159 C +ATOM 1983 C VAL B 427 20.017 80.443 52.823 1.00 38.06 0.251 C +ATOM 1984 O VAL B 427 20.434 80.625 51.681 1.00 39.05 -0.271 OA +ATOM 1985 CB VAL B 427 17.925 79.092 53.147 1.00 39.99 0.029 C +ATOM 1986 CG1 VAL B 427 17.485 79.341 51.708 1.00 37.02 0.002 C +ATOM 1987 CG2 VAL B 427 17.371 77.764 53.631 1.00 40.07 0.002 C +ATOM 1988 N LEU B 428 20.021 81.396 53.754 1.00 39.64 -0.338 N +ATOM 1989 HN LEU B 428 19.652 81.191 54.683 1.00 0.00 0.164 HD +ATOM 1990 CA LEU B 428 20.543 82.727 53.469 1.00 36.14 0.159 C +ATOM 1991 C LEU B 428 22.005 82.592 53.062 1.00 34.95 0.251 C +ATOM 1992 O LEU B 428 22.488 83.329 52.208 1.00 39.78 -0.271 OA +ATOM 1993 CB LEU B 428 20.410 83.634 54.698 1.00 38.86 0.032 C +ATOM 1994 CG LEU B 428 21.080 85.016 54.681 1.00 37.61 0.002 C +ATOM 1995 CD1 LEU B 428 20.808 85.753 53.380 1.00 37.71 0.000 C +ATOM 1996 CD2 LEU B 428 20.552 85.825 55.855 1.00 41.60 0.000 C +ATOM 1997 N LEU B 429 22.701 81.641 53.676 1.00 35.82 -0.338 N +ATOM 1998 HN LEU B 429 22.243 81.075 54.390 1.00 0.00 0.164 HD +ATOM 1999 CA LEU B 429 24.100 81.384 53.359 1.00 38.01 0.159 C +ATOM 2000 C LEU B 429 24.203 80.876 51.930 1.00 42.21 0.251 C +ATOM 2001 O LEU B 429 25.123 81.235 51.189 1.00 41.90 -0.271 OA +ATOM 2002 CB LEU B 429 24.682 80.326 54.294 1.00 38.19 0.032 C +ATOM 2003 CG LEU B 429 25.458 80.788 55.523 1.00 41.65 0.002 C +ATOM 2004 CD1 LEU B 429 26.068 79.571 56.206 1.00 43.36 0.000 C +ATOM 2005 CD2 LEU B 429 26.555 81.767 55.104 1.00 43.09 0.000 C +ATOM 2006 N TRP B 430 23.254 80.025 51.552 1.00 41.28 -0.337 N +ATOM 2007 HN TRP B 430 22.529 79.759 52.218 1.00 0.00 0.164 HD +ATOM 2008 CA TRP B 430 23.227 79.465 50.211 1.00 42.13 0.164 C +ATOM 2009 C TRP B 430 22.981 80.587 49.197 1.00 44.07 0.251 C +ATOM 2010 O TRP B 430 23.538 80.581 48.100 1.00 45.20 -0.271 OA +ATOM 2011 CB TRP B 430 22.125 78.418 50.111 1.00 43.08 0.060 C +ATOM 2012 CG TRP B 430 22.156 77.657 48.835 1.00 49.45 -0.001 A +ATOM 2013 CD1 TRP B 430 22.866 76.520 48.570 1.00 47.92 0.068 A +ATOM 2014 CD2 TRP B 430 21.468 77.992 47.628 1.00 49.72 0.013 A +ATOM 2015 CE2 TRP B 430 21.807 77.013 46.669 1.00 50.02 0.056 A +ATOM 2016 CE3 TRP B 430 20.597 79.028 47.261 1.00 49.58 0.001 A +ATOM 2017 NE1 TRP B 430 22.662 76.127 47.271 1.00 48.22 -0.352 N +ATOM 2018 HE1 TRP B 430 23.079 75.309 46.826 1.00 0.00 0.166 HD +ATOM 2019 CZ2 TRP B 430 21.304 77.037 45.365 1.00 48.11 0.017 A +ATOM 2020 CZ3 TRP B 430 20.098 79.052 45.966 1.00 52.83 0.000 A +ATOM 2021 CH2 TRP B 430 20.455 78.060 45.033 1.00 49.33 0.002 A +ATOM 2022 N GLU B 431 22.147 81.551 49.575 1.00 43.13 -0.338 N +ATOM 2023 HN GLU B 431 21.709 81.497 50.495 1.00 0.00 0.164 HD +ATOM 2024 CA GLU B 431 21.842 82.683 48.708 1.00 46.13 0.160 C +ATOM 2025 C GLU B 431 23.085 83.529 48.457 1.00 47.35 0.251 C +ATOM 2026 O GLU B 431 23.356 83.929 47.326 1.00 52.17 -0.271 OA +ATOM 2027 CB GLU B 431 20.781 83.587 49.334 1.00 42.28 0.043 C +ATOM 2028 CG GLU B 431 19.443 82.951 49.615 1.00 42.51 0.100 C +ATOM 2029 CD GLU B 431 18.411 83.993 50.017 1.00 43.26 0.185 C +ATOM 2030 OE1 GLU B 431 18.001 84.785 49.142 1.00 42.72 -0.647 OA +ATOM 2031 OE2 GLU B 431 18.023 84.037 51.207 1.00 40.21 -0.647 OA +ATOM 2032 N ILE B 432 23.825 83.819 49.522 1.00 45.89 -0.338 N +ATOM 2033 HN ILE B 432 23.542 83.468 50.437 1.00 0.00 0.164 HD +ATOM 2034 CA ILE B 432 25.032 84.627 49.412 1.00 43.12 0.159 C +ATOM 2035 C ILE B 432 26.083 83.903 48.574 1.00 45.83 0.251 C +ATOM 2036 O ILE B 432 26.733 84.504 47.716 1.00 46.60 -0.271 OA +ATOM 2037 CB ILE B 432 25.605 84.956 50.815 1.00 42.29 0.029 C +ATOM 2038 CG1 ILE B 432 24.607 85.839 51.581 1.00 41.69 0.002 C +ATOM 2039 CG2 ILE B 432 26.968 85.648 50.686 1.00 37.88 0.002 C +ATOM 2040 CD1 ILE B 432 25.041 86.197 53.007 1.00 38.55 0.000 C +ATOM 2041 N ALA B 433 26.237 82.607 48.819 1.00 47.49 -0.338 N +ATOM 2042 HN ALA B 433 25.667 82.165 49.540 1.00 0.00 0.164 HD +ATOM 2043 CA ALA B 433 27.200 81.802 48.083 1.00 46.38 0.159 C +ATOM 2044 C ALA B 433 26.891 81.796 46.591 1.00 46.90 0.251 C +ATOM 2045 O ALA B 433 27.804 81.747 45.769 1.00 47.19 -0.271 OA +ATOM 2046 CB ALA B 433 27.202 80.371 48.615 1.00 45.44 0.034 C +ATOM 2047 N THR B 434 25.607 81.863 46.243 1.00 43.96 -0.336 N +ATOM 2048 HN THR B 434 24.894 81.937 46.969 1.00 0.00 0.164 HD +ATOM 2049 CA THR B 434 25.201 81.833 44.839 1.00 43.74 0.186 C +ATOM 2050 C THR B 434 24.974 83.204 44.218 1.00 44.33 0.253 C +ATOM 2051 O THR B 434 24.612 83.302 43.046 1.00 44.15 -0.270 OA +ATOM 2052 CB THR B 434 23.901 81.020 44.649 1.00 46.56 0.140 C +ATOM 2053 CG2 THR B 434 24.048 79.624 45.241 1.00 42.53 0.034 C +ATOM 2054 OG1 THR B 434 22.815 81.699 45.294 1.00 44.62 -0.382 OA +ATOM 2055 HG1 THR B 434 22.723 82.570 44.925 1.00 0.00 0.210 HD +ATOM 2056 N TYR B 435 25.179 84.259 45.000 1.00 42.75 -0.337 N +ATOM 2057 HN TYR B 435 25.487 84.113 45.961 1.00 0.00 0.164 HD +ATOM 2058 CA TYR B 435 24.975 85.618 44.518 1.00 41.36 0.164 C +ATOM 2059 C TYR B 435 23.514 85.931 44.217 1.00 41.88 0.251 C +ATOM 2060 O TYR B 435 23.209 86.592 43.224 1.00 42.26 -0.271 OA +ATOM 2061 CB TYR B 435 25.827 85.881 43.270 1.00 41.53 0.058 C +ATOM 2062 CG TYR B 435 27.297 86.077 43.569 1.00 40.59 -0.020 A +ATOM 2063 CD1 TYR B 435 27.784 87.313 44.010 1.00 39.66 -0.002 A +ATOM 2064 CD2 TYR B 435 28.195 85.023 43.442 1.00 39.60 -0.002 A +ATOM 2065 CE1 TYR B 435 29.132 87.489 44.315 1.00 35.84 0.024 A +ATOM 2066 CE2 TYR B 435 29.546 85.184 43.751 1.00 40.26 0.024 A +ATOM 2067 CZ TYR B 435 30.005 86.418 44.188 1.00 39.80 0.089 A +ATOM 2068 OH TYR B 435 31.328 86.569 44.523 1.00 41.31 -0.359 OA +ATOM 2069 HH TYR B 435 31.926 85.836 44.436 1.00 0.00 0.217 HD +ATOM 2070 N GLY B 436 22.609 85.444 45.062 1.00 42.17 -0.336 N +ATOM 2071 HN GLY B 436 22.904 84.860 45.844 1.00 0.00 0.164 HD +ATOM 2072 CA GLY B 436 21.198 85.745 44.870 1.00 40.66 0.189 C +ATOM 2073 C GLY B 436 20.298 84.772 44.127 1.00 43.38 0.253 C +ATOM 2074 O GLY B 436 19.208 85.157 43.697 1.00 43.79 -0.270 OA +ATOM 2075 N MET B 437 20.722 83.524 43.965 1.00 42.83 -0.337 N +ATOM 2076 HN MET B 437 21.635 83.246 44.325 1.00 0.00 0.164 HD +ATOM 2077 CA MET B 437 19.885 82.549 43.273 1.00 49.56 0.160 C +ATOM 2078 C MET B 437 18.720 82.117 44.150 1.00 50.64 0.251 C +ATOM 2079 O MET B 437 18.804 82.156 45.373 1.00 51.38 -0.271 OA +ATOM 2080 CB MET B 437 20.692 81.308 42.884 1.00 54.72 0.043 C +ATOM 2081 CG MET B 437 21.568 81.470 41.655 1.00 61.08 0.060 C +ATOM 2082 SD MET B 437 22.231 79.874 41.117 1.00 72.83 -0.139 SA +ATOM 2083 CE MET B 437 20.785 79.169 40.303 1.00 70.56 0.069 C +ATOM 2084 N SER B 438 17.631 81.702 43.518 1.00 53.01 -0.336 N +ATOM 2085 HN SER B 438 17.613 81.706 42.498 1.00 0.00 0.164 HD +ATOM 2086 CA SER B 438 16.461 81.241 44.249 1.00 54.54 0.189 C +ATOM 2087 C SER B 438 16.759 79.850 44.800 1.00 54.75 0.257 C +ATOM 2088 O SER B 438 17.398 79.038 44.131 1.00 57.07 -0.270 OA +ATOM 2089 CB SER B 438 15.257 81.183 43.315 1.00 57.64 0.169 C +ATOM 2090 OG SER B 438 15.042 82.442 42.709 1.00 62.90 -0.380 OA +ATOM 2091 HG SER B 438 14.292 82.406 42.127 1.00 0.00 0.211 HD +ATOM 2092 N PRO B 439 16.310 79.560 46.033 1.00 53.51 -0.312 N +ATOM 2093 CA PRO B 439 16.521 78.265 46.692 1.00 50.55 0.163 C +ATOM 2094 C PRO B 439 15.781 77.130 45.980 1.00 51.54 0.251 C +ATOM 2095 O PRO B 439 14.718 77.347 45.399 1.00 49.77 -0.271 OA +ATOM 2096 CB PRO B 439 15.971 78.498 48.096 1.00 53.99 0.034 C +ATOM 2097 CG PRO B 439 16.103 79.972 48.288 1.00 56.68 0.027 C +ATOM 2098 CD PRO B 439 15.669 80.508 46.956 1.00 53.67 0.105 C +ATOM 2099 N TYR B 440 16.337 75.923 46.048 1.00 50.39 -0.337 N +ATOM 2100 HN TYR B 440 17.208 75.810 46.567 1.00 0.00 0.164 HD +ATOM 2101 CA TYR B 440 15.742 74.752 45.404 1.00 52.12 0.164 C +ATOM 2102 C TYR B 440 15.229 75.127 44.016 1.00 50.82 0.254 C +ATOM 2103 O TYR B 440 14.044 74.994 43.720 1.00 52.03 -0.270 OA +ATOM 2104 CB TYR B 440 14.592 74.200 46.252 1.00 52.34 0.058 C +ATOM 2105 CG TYR B 440 14.980 73.904 47.682 1.00 51.44 -0.020 A +ATOM 2106 CD1 TYR B 440 14.850 74.874 48.676 1.00 49.67 -0.002 A +ATOM 2107 CD2 TYR B 440 15.516 72.666 48.035 1.00 53.25 -0.002 A +ATOM 2108 CE1 TYR B 440 15.247 74.618 49.989 1.00 49.90 0.024 A +ATOM 2109 CE2 TYR B 440 15.917 72.399 49.342 1.00 51.16 0.024 A +ATOM 2110 CZ TYR B 440 15.780 73.381 50.314 1.00 50.26 0.089 A +ATOM 2111 OH TYR B 440 16.180 73.125 51.605 1.00 48.52 -0.359 OA +ATOM 2112 HH TYR B 440 16.086 73.797 52.270 1.00 0.00 0.217 HD +ATOM 2113 N PRO B 441 16.128 75.607 43.147 1.00 50.72 -0.312 N +ATOM 2114 CA PRO B 441 15.750 76.005 41.791 1.00 50.56 0.163 C +ATOM 2115 C PRO B 441 15.180 74.865 40.953 1.00 51.83 0.251 C +ATOM 2116 O PRO B 441 15.832 73.836 40.748 1.00 51.92 -0.271 OA +ATOM 2117 CB PRO B 441 17.054 76.567 41.225 1.00 51.16 0.034 C +ATOM 2118 CG PRO B 441 18.102 75.764 41.935 1.00 50.37 0.027 C +ATOM 2119 CD PRO B 441 17.586 75.716 43.346 1.00 48.25 0.105 C +ATOM 2120 N GLY B 442 13.952 75.057 40.483 1.00 50.46 -0.336 N +ATOM 2121 HN GLY B 442 13.460 75.923 40.702 1.00 0.00 0.164 HD +ATOM 2122 CA GLY B 442 13.300 74.055 39.664 1.00 50.72 0.189 C +ATOM 2123 C GLY B 442 12.395 73.127 40.446 1.00 50.92 0.253 C +ATOM 2124 O GLY B 442 11.463 72.550 39.887 1.00 49.75 -0.270 OA +ATOM 2125 N ILE B 443 12.661 72.980 41.739 1.00 51.89 -0.337 N +ATOM 2126 HN ILE B 443 13.443 73.489 42.152 1.00 0.00 0.164 HD +ATOM 2127 CA ILE B 443 11.852 72.102 42.577 1.00 51.76 0.159 C +ATOM 2128 C ILE B 443 10.549 72.776 42.979 1.00 54.37 0.251 C +ATOM 2129 O ILE B 443 10.544 73.918 43.439 1.00 56.52 -0.271 OA +ATOM 2130 CB ILE B 443 12.611 71.694 43.842 1.00 48.10 0.029 C +ATOM 2131 CG1 ILE B 443 13.966 71.104 43.455 1.00 47.84 0.002 C +ATOM 2132 CG2 ILE B 443 11.791 70.687 44.632 1.00 47.19 0.002 C +ATOM 2133 CD1 ILE B 443 14.825 70.713 44.632 1.00 50.74 0.000 C +ATOM 2134 N ASP B 444 9.445 72.059 42.816 1.00 59.51 -0.337 N +ATOM 2135 HN ASP B 444 9.514 71.109 42.450 1.00 0.00 0.164 HD +ATOM 2136 CA ASP B 444 8.138 72.602 43.149 1.00 63.91 0.170 C +ATOM 2137 C ASP B 444 7.838 72.575 44.648 1.00 63.76 0.251 C +ATOM 2138 O ASP B 444 8.008 71.556 45.319 1.00 61.45 -0.271 OA +ATOM 2139 CB ASP B 444 7.053 71.858 42.362 1.00 73.09 0.129 C +ATOM 2140 CG ASP B 444 7.310 71.878 40.857 1.00 81.69 0.188 C +ATOM 2141 OD1 ASP B 444 7.885 72.874 40.363 1.00 84.47 -0.647 OA +ATOM 2142 OD2 ASP B 444 6.928 70.907 40.167 1.00 86.76 -0.647 OA +ATOM 2143 N LEU B 445 7.388 73.719 45.155 1.00 61.63 -0.338 N +ATOM 2144 HN LEU B 445 7.261 74.510 44.523 1.00 0.00 0.164 HD +ATOM 2145 CA LEU B 445 7.066 73.904 46.565 1.00 63.08 0.159 C +ATOM 2146 C LEU B 445 6.351 72.732 47.235 1.00 61.27 0.251 C +ATOM 2147 O LEU B 445 6.596 72.436 48.405 1.00 62.08 -0.271 OA +ATOM 2148 CB LEU B 445 6.226 75.172 46.733 1.00 61.68 0.032 C +ATOM 2149 CG LEU B 445 6.836 76.465 46.185 1.00 64.84 0.002 C +ATOM 2150 CD1 LEU B 445 5.871 77.615 46.420 1.00 66.55 0.000 C +ATOM 2151 CD2 LEU B 445 8.166 76.746 46.860 1.00 63.83 0.000 C +ATOM 2152 N SER B 446 5.474 72.064 46.498 1.00 60.76 -0.336 N +ATOM 2153 HN SER B 446 5.323 72.340 45.528 1.00 0.00 0.164 HD +ATOM 2154 CA SER B 446 4.720 70.941 47.048 1.00 59.35 0.189 C +ATOM 2155 C SER B 446 5.580 69.737 47.437 1.00 57.35 0.253 C +ATOM 2156 O SER B 446 5.134 68.873 48.189 1.00 57.70 -0.270 OA +ATOM 2157 CB SER B 446 3.655 70.492 46.046 1.00 58.49 0.169 C +ATOM 2158 OG SER B 446 4.253 70.048 44.839 1.00 59.86 -0.380 OA +ATOM 2159 HG SER B 446 3.592 69.769 44.217 1.00 0.00 0.211 HD +ATOM 2160 N GLN B 447 6.807 69.680 46.929 1.00 54.81 -0.337 N +ATOM 2161 HN GLN B 447 7.132 70.434 46.324 1.00 0.00 0.164 HD +ATOM 2162 CA GLN B 447 7.703 68.559 47.219 1.00 55.48 0.160 C +ATOM 2163 C GLN B 447 8.768 68.867 48.271 1.00 54.12 0.251 C +ATOM 2164 O GLN B 447 9.441 67.963 48.770 1.00 52.37 -0.271 OA +ATOM 2165 CB GLN B 447 8.393 68.107 45.928 1.00 53.95 0.042 C +ATOM 2166 CG GLN B 447 7.429 67.689 44.837 1.00 55.14 0.090 C +ATOM 2167 CD GLN B 447 6.638 66.459 45.218 1.00 53.26 0.227 C +ATOM 2168 NE2 GLN B 447 5.342 66.634 45.445 1.00 52.00 -0.369 N +ATOM 2169 1HE2 GLN B 447 4.886 67.543 45.364 1.00 0.00 0.159 HD +ATOM 2170 2HE2 GLN B 447 4.808 65.804 45.702 1.00 0.00 0.159 HD +ATOM 2171 OE1 GLN B 447 7.187 65.364 45.316 1.00 57.08 -0.273 OA +ATOM 2172 N VAL B 448 8.915 70.143 48.606 1.00 55.02 -0.338 N +ATOM 2173 HN VAL B 448 8.310 70.841 48.173 1.00 0.00 0.164 HD +ATOM 2174 CA VAL B 448 9.916 70.576 49.575 1.00 51.09 0.159 C +ATOM 2175 C VAL B 448 9.948 69.794 50.888 1.00 50.08 0.251 C +ATOM 2176 O VAL B 448 10.990 69.251 51.262 1.00 48.91 -0.271 OA +ATOM 2177 CB VAL B 448 9.751 72.074 49.888 1.00 51.50 0.029 C +ATOM 2178 CG1 VAL B 448 10.746 72.501 50.951 1.00 50.05 0.002 C +ATOM 2179 CG2 VAL B 448 9.951 72.885 48.613 1.00 49.00 0.002 C +ATOM 2180 N TYR B 449 8.823 69.728 51.591 1.00 49.33 -0.337 N +ATOM 2181 HN TYR B 449 7.975 70.174 51.242 1.00 0.00 0.164 HD +ATOM 2182 CA TYR B 449 8.805 69.016 52.864 1.00 50.76 0.164 C +ATOM 2183 C TYR B 449 9.240 67.560 52.751 1.00 50.84 0.251 C +ATOM 2184 O TYR B 449 10.174 67.135 53.430 1.00 49.36 -0.271 OA +ATOM 2185 CB TYR B 449 7.419 69.061 53.516 1.00 48.45 0.058 C +ATOM 2186 CG TYR B 449 7.443 68.536 54.938 1.00 46.80 -0.020 A +ATOM 2187 CD1 TYR B 449 7.856 69.350 55.993 1.00 43.28 -0.002 A +ATOM 2188 CD2 TYR B 449 7.117 67.207 55.221 1.00 44.43 -0.002 A +ATOM 2189 CE1 TYR B 449 7.948 68.857 57.294 1.00 46.67 0.024 A +ATOM 2190 CE2 TYR B 449 7.209 66.702 56.520 1.00 44.35 0.024 A +ATOM 2191 CZ TYR B 449 7.626 67.533 57.550 1.00 48.41 0.089 A +ATOM 2192 OH TYR B 449 7.740 67.039 58.831 1.00 47.72 -0.359 OA +ATOM 2193 HH TYR B 449 8.025 67.608 59.536 1.00 0.00 0.217 HD +ATOM 2194 N GLU B 450 8.559 66.796 51.899 1.00 52.40 -0.338 N +ATOM 2195 HN GLU B 450 7.801 67.207 51.354 1.00 0.00 0.164 HD +ATOM 2196 CA GLU B 450 8.876 65.380 51.730 1.00 50.03 0.160 C +ATOM 2197 C GLU B 450 10.320 65.148 51.315 1.00 48.46 0.251 C +ATOM 2198 O GLU B 450 10.973 64.232 51.812 1.00 51.56 -0.271 OA +ATOM 2199 CB GLU B 450 7.931 64.738 50.710 1.00 55.87 0.043 C +ATOM 2200 CG GLU B 450 8.166 63.250 50.515 1.00 57.71 0.100 C +ATOM 2201 CD GLU B 450 7.112 62.603 49.646 1.00 61.16 0.185 C +ATOM 2202 OE1 GLU B 450 6.783 63.175 48.584 1.00 64.81 -0.647 OA +ATOM 2203 OE2 GLU B 450 6.617 61.520 50.021 1.00 63.15 -0.647 OA +ATOM 2204 N LEU B 451 10.823 65.970 50.402 1.00 46.85 -0.338 N +ATOM 2205 HN LEU B 451 10.239 66.704 50.002 1.00 0.00 0.164 HD +ATOM 2206 CA LEU B 451 12.207 65.827 49.970 1.00 44.16 0.159 C +ATOM 2207 C LEU B 451 13.117 66.004 51.182 1.00 45.64 0.251 C +ATOM 2208 O LEU B 451 14.005 65.188 51.428 1.00 45.62 -0.271 OA +ATOM 2209 CB LEU B 451 12.546 66.870 48.905 1.00 43.01 0.032 C +ATOM 2210 CG LEU B 451 11.963 66.656 47.508 1.00 43.47 0.002 C +ATOM 2211 CD1 LEU B 451 12.209 67.888 46.656 1.00 44.92 0.000 C +ATOM 2212 CD2 LEU B 451 12.608 65.432 46.864 1.00 46.65 0.000 C +ATOM 2213 N LEU B 452 12.886 67.071 51.944 1.00 46.52 -0.338 N +ATOM 2214 HN LEU B 452 12.137 67.715 51.690 1.00 0.00 0.164 HD +ATOM 2215 CA LEU B 452 13.685 67.337 53.136 1.00 47.63 0.159 C +ATOM 2216 C LEU B 452 13.528 66.193 54.140 1.00 49.06 0.251 C +ATOM 2217 O LEU B 452 14.483 65.811 54.818 1.00 47.18 -0.271 OA +ATOM 2218 CB LEU B 452 13.256 68.659 53.784 1.00 47.13 0.032 C +ATOM 2219 CG LEU B 452 13.564 69.953 53.021 1.00 45.08 0.002 C +ATOM 2220 CD1 LEU B 452 13.007 71.139 53.788 1.00 43.06 0.000 C +ATOM 2221 CD2 LEU B 452 15.065 70.096 52.831 1.00 43.74 0.000 C +ATOM 2222 N GLU B 453 12.316 65.651 54.224 1.00 51.09 -0.338 N +ATOM 2223 HN GLU B 453 11.569 66.015 53.632 1.00 0.00 0.164 HD +ATOM 2224 CA GLU B 453 12.022 64.552 55.136 1.00 53.61 0.160 C +ATOM 2225 C GLU B 453 12.854 63.326 54.775 1.00 52.75 0.251 C +ATOM 2226 O GLU B 453 13.283 62.580 55.652 1.00 52.83 -0.271 OA +ATOM 2227 CB GLU B 453 10.530 64.210 55.077 1.00 58.18 0.043 C +ATOM 2228 CG GLU B 453 10.101 63.090 56.013 1.00 64.73 0.100 C +ATOM 2229 CD GLU B 453 8.587 62.945 56.098 1.00 69.01 0.185 C +ATOM 2230 OE1 GLU B 453 7.947 62.691 55.053 1.00 65.85 -0.647 OA +ATOM 2231 OE2 GLU B 453 8.041 63.089 57.215 1.00 69.82 -0.647 OA +ATOM 2232 N LYS B 454 13.082 63.126 53.481 1.00 52.62 -0.338 N +ATOM 2233 HN LYS B 454 12.693 63.778 52.800 1.00 0.00 0.164 HD +ATOM 2234 CA LYS B 454 13.875 61.996 53.012 1.00 51.51 0.159 C +ATOM 2235 C LYS B 454 15.343 62.393 52.814 1.00 50.97 0.251 C +ATOM 2236 O LYS B 454 16.053 61.842 51.968 1.00 50.09 -0.271 OA +ATOM 2237 CB LYS B 454 13.283 61.437 51.714 1.00 51.70 0.032 C +ATOM 2238 CG LYS B 454 11.899 60.816 51.898 1.00 51.40 0.004 C +ATOM 2239 CD LYS B 454 11.296 60.410 50.567 1.00 48.77 0.032 C +ATOM 2240 CE LYS B 454 9.824 60.065 50.706 1.00 49.44 0.206 C +ATOM 2241 NZ LYS B 454 9.592 58.918 51.617 1.00 46.72 -0.064 N +ATOM 2242 HZ1 LYS B 454 8.603 58.686 51.710 1.00 0.00 0.275 HD +ATOM 2243 HZ2 LYS B 454 10.018 59.082 52.529 1.00 0.00 0.275 HD +ATOM 2244 HZ3 LYS B 454 10.134 58.104 51.327 1.00 0.00 0.275 HD +ATOM 2245 N ASP B 455 15.778 63.362 53.612 1.00 49.06 -0.337 N +ATOM 2246 HN ASP B 455 15.116 63.786 54.263 1.00 0.00 0.164 HD +ATOM 2247 CA ASP B 455 17.151 63.852 53.607 1.00 45.55 0.170 C +ATOM 2248 C ASP B 455 17.678 64.595 52.391 1.00 45.48 0.252 C +ATOM 2249 O ASP B 455 18.889 64.640 52.186 1.00 45.98 -0.271 OA +ATOM 2250 CB ASP B 455 18.119 62.715 53.934 1.00 48.09 0.129 C +ATOM 2251 CG ASP B 455 17.925 62.173 55.334 1.00 54.91 0.188 C +ATOM 2252 OD1 ASP B 455 17.612 62.973 56.243 1.00 59.31 -0.647 OA +ATOM 2253 OD2 ASP B 455 18.097 60.951 55.532 1.00 57.71 -0.647 OA +ATOM 2254 N TYR B 456 16.805 65.175 51.576 1.00 43.02 -0.337 N +ATOM 2255 HN TYR B 456 15.802 65.093 51.743 1.00 0.00 0.164 HD +ATOM 2256 CA TYR B 456 17.310 65.931 50.437 1.00 44.87 0.164 C +ATOM 2257 C TYR B 456 17.773 67.294 50.950 1.00 42.99 0.251 C +ATOM 2258 O TYR B 456 17.097 67.913 51.774 1.00 41.44 -0.271 OA +ATOM 2259 CB TYR B 456 16.229 66.150 49.377 1.00 45.59 0.058 C +ATOM 2260 CG TYR B 456 16.747 66.913 48.175 1.00 47.10 -0.020 A +ATOM 2261 CD1 TYR B 456 17.454 66.262 47.163 1.00 46.32 -0.002 A +ATOM 2262 CD2 TYR B 456 16.578 68.295 48.074 1.00 46.82 -0.002 A +ATOM 2263 CE1 TYR B 456 17.980 66.965 46.082 1.00 48.04 0.024 A +ATOM 2264 CE2 TYR B 456 17.101 69.008 47.002 1.00 48.78 0.024 A +ATOM 2265 CZ TYR B 456 17.802 68.339 46.007 1.00 51.72 0.089 A +ATOM 2266 OH TYR B 456 18.334 69.044 44.941 1.00 50.92 -0.359 OA +ATOM 2267 HH TYR B 456 18.212 69.985 44.890 1.00 0.00 0.217 HD +ATOM 2268 N ARG B 457 18.922 67.756 50.470 1.00 44.74 -0.338 N +ATOM 2269 HN ARG B 457 19.447 67.189 49.805 1.00 0.00 0.164 HD +ATOM 2270 CA ARG B 457 19.452 69.059 50.873 1.00 48.44 0.159 C +ATOM 2271 C ARG B 457 20.146 69.700 49.677 1.00 49.91 0.251 C +ATOM 2272 O ARG B 457 20.821 69.013 48.911 1.00 48.57 -0.271 OA +ATOM 2273 CB ARG B 457 20.459 68.908 52.024 1.00 47.10 0.034 C +ATOM 2274 CG ARG B 457 19.874 68.392 53.340 1.00 47.75 0.027 C +ATOM 2275 CD ARG B 457 18.959 69.418 53.998 1.00 43.45 0.116 C +ATOM 2276 NE ARG B 457 18.473 68.964 55.300 1.00 43.61 -0.212 N +ATOM 2277 HE ARG B 457 18.851 69.420 56.130 1.00 0.00 0.178 HD +ATOM 2278 CZ ARG B 457 17.574 68.000 55.482 1.00 44.65 0.666 C +ATOM 2279 NH1 ARG B 457 17.042 67.371 54.441 1.00 42.47 -0.235 N +ATOM 2280 1HH1 ARG B 457 17.325 67.629 53.496 1.00 0.00 0.174 HD +ATOM 2281 2HH1 ARG B 457 16.353 66.632 54.581 1.00 0.00 0.174 HD +ATOM 2282 NH2 ARG B 457 17.206 67.664 56.712 1.00 39.59 -0.235 N +ATOM 2283 1HH2 ARG B 457 17.615 68.147 57.512 1.00 0.00 0.174 HD +ATOM 2284 2HH2 ARG B 457 16.517 66.925 56.852 1.00 0.00 0.174 HD +ATOM 2285 N MET B 458 19.984 71.012 49.515 1.00 52.55 -0.337 N +ATOM 2286 HN MET B 458 19.409 71.535 50.175 1.00 0.00 0.164 HD +ATOM 2287 CA MET B 458 20.621 71.709 48.402 1.00 52.62 0.160 C +ATOM 2288 C MET B 458 22.101 71.376 48.363 1.00 53.40 0.251 C +ATOM 2289 O MET B 458 22.749 71.239 49.403 1.00 51.42 -0.271 OA +ATOM 2290 CB MET B 458 20.447 73.222 48.521 1.00 54.31 0.043 C +ATOM 2291 CG MET B 458 19.024 73.706 48.310 1.00 57.78 0.060 C +ATOM 2292 SD MET B 458 18.940 75.500 48.150 1.00 56.57 -0.139 SA +ATOM 2293 CE MET B 458 18.845 76.000 49.890 1.00 52.75 0.069 C +ATOM 2294 N GLU B 459 22.629 71.249 47.152 1.00 55.65 -0.338 N +ATOM 2295 HN GLU B 459 22.031 71.390 46.338 1.00 0.00 0.164 HD +ATOM 2296 CA GLU B 459 24.031 70.916 46.945 1.00 60.44 0.160 C +ATOM 2297 C GLU B 459 24.965 72.116 47.117 1.00 59.59 0.251 C +ATOM 2298 O GLU B 459 24.542 73.270 47.029 1.00 59.19 -0.271 OA +ATOM 2299 CB GLU B 459 24.199 70.313 45.550 1.00 63.06 0.043 C +ATOM 2300 CG GLU B 459 23.673 71.202 44.443 1.00 68.77 0.100 C +ATOM 2301 CD GLU B 459 23.502 70.462 43.135 1.00 74.42 0.185 C +ATOM 2302 OE1 GLU B 459 24.476 69.824 42.680 1.00 74.07 -0.647 OA +ATOM 2303 OE2 GLU B 459 22.391 70.522 42.562 1.00 77.45 -0.647 OA +ATOM 2304 N ARG B 460 26.239 71.832 47.363 1.00 58.53 -0.338 N +ATOM 2305 HN ARG B 460 26.527 70.856 47.428 1.00 0.00 0.164 HD +ATOM 2306 CA ARG B 460 27.236 72.879 47.543 1.00 60.76 0.160 C +ATOM 2307 C ARG B 460 27.376 73.732 46.284 1.00 61.64 0.254 C +ATOM 2308 O ARG B 460 27.797 73.243 45.234 1.00 60.26 -0.270 OA +ATOM 2309 CB ARG B 460 28.587 72.257 47.900 1.00 61.01 0.034 C +ATOM 2310 CG ARG B 460 29.688 73.270 48.165 1.00 66.21 0.027 C +ATOM 2311 CD ARG B 460 30.880 72.626 48.864 1.00 67.22 0.116 C +ATOM 2312 NE ARG B 460 31.666 71.778 47.975 1.00 70.59 -0.212 N +ATOM 2313 HE ARG B 460 31.615 70.768 48.109 1.00 0.00 0.178 HD +ATOM 2314 CZ ARG B 460 32.444 72.239 47.002 1.00 70.04 0.666 C +ATOM 2315 NH1 ARG B 460 32.544 73.543 46.791 1.00 71.64 -0.235 N +ATOM 2316 1HH1 ARG B 460 33.141 73.897 46.044 1.00 0.00 0.174 HD +ATOM 2317 2HH1 ARG B 460 32.021 74.193 47.378 1.00 0.00 0.174 HD +ATOM 2318 NH2 ARG B 460 33.123 71.395 46.239 1.00 73.02 -0.235 N +ATOM 2319 1HH2 ARG B 460 33.720 71.749 45.492 1.00 0.00 0.174 HD +ATOM 2320 2HH2 ARG B 460 33.046 70.391 46.401 1.00 0.00 0.174 HD +ATOM 2321 N PRO B 461 27.015 75.023 46.373 1.00 62.36 -0.312 N +ATOM 2322 CA PRO B 461 27.112 75.930 45.226 1.00 62.62 0.163 C +ATOM 2323 C PRO B 461 28.536 75.995 44.683 1.00 64.00 0.251 C +ATOM 2324 O PRO B 461 29.503 75.825 45.425 1.00 61.66 -0.271 OA +ATOM 2325 CB PRO B 461 26.658 77.267 45.804 1.00 62.56 0.034 C +ATOM 2326 CG PRO B 461 25.681 76.858 46.859 1.00 60.45 0.027 C +ATOM 2327 CD PRO B 461 26.394 75.705 47.523 1.00 61.10 0.105 C +ATOM 2328 N GLU B 462 28.656 76.240 43.384 1.00 66.71 -0.338 N +ATOM 2329 HN GLU B 462 27.814 76.369 42.823 1.00 0.00 0.164 HD +ATOM 2330 CA GLU B 462 29.959 76.329 42.740 1.00 70.91 0.160 C +ATOM 2331 C GLU B 462 30.786 77.441 43.382 1.00 68.63 0.251 C +ATOM 2332 O GLU B 462 30.293 78.548 43.600 1.00 67.85 -0.271 OA +ATOM 2333 CB GLU B 462 29.781 76.606 41.243 1.00 73.76 0.043 C +ATOM 2334 CG GLU B 462 31.054 76.487 40.418 1.00 83.52 0.100 C +ATOM 2335 CD GLU B 462 31.594 75.065 40.362 1.00 88.99 0.185 C +ATOM 2336 OE1 GLU B 462 30.947 74.149 40.917 1.00 90.90 -0.647 OA +ATOM 2337 OE2 GLU B 462 32.669 74.861 39.757 1.00 91.99 -0.647 OA +ATOM 2338 N GLY B 463 32.039 77.133 43.702 1.00 68.97 -0.336 N +ATOM 2339 HN GLY B 463 32.388 76.192 43.521 1.00 0.00 0.164 HD +ATOM 2340 CA GLY B 463 32.917 78.120 44.307 1.00 68.10 0.189 C +ATOM 2341 C GLY B 463 32.741 78.341 45.799 1.00 67.27 0.253 C +ATOM 2342 O GLY B 463 33.477 79.124 46.401 1.00 67.64 -0.270 OA +ATOM 2343 N CYS B 464 31.771 77.663 46.403 1.00 67.65 -0.337 N +ATOM 2344 HN CYS B 464 31.185 77.032 45.856 1.00 0.00 0.164 HD +ATOM 2345 CA CYS B 464 31.529 77.806 47.835 1.00 64.80 0.171 C +ATOM 2346 C CYS B 464 32.488 76.925 48.624 1.00 63.63 0.255 C +ATOM 2347 O CYS B 464 32.559 75.719 48.400 1.00 65.40 -0.270 OA +ATOM 2348 CB CYS B 464 30.089 77.422 48.174 1.00 64.16 0.100 C +ATOM 2349 SG CYS B 464 29.715 77.472 49.941 1.00 62.67 -0.080 SA +ATOM 2350 N PRO B 465 33.243 77.517 49.560 1.00 63.38 -0.312 N +ATOM 2351 CA PRO B 465 34.192 76.740 50.362 1.00 64.99 0.163 C +ATOM 2352 C PRO B 465 33.514 75.687 51.240 1.00 67.30 0.251 C +ATOM 2353 O PRO B 465 32.495 75.957 51.877 1.00 67.63 -0.271 OA +ATOM 2354 CB PRO B 465 34.918 77.813 51.172 1.00 63.51 0.034 C +ATOM 2355 CG PRO B 465 33.892 78.889 51.305 1.00 64.46 0.027 C +ATOM 2356 CD PRO B 465 33.277 78.941 49.935 1.00 61.91 0.105 C +ATOM 2357 N GLU B 466 34.094 74.489 51.262 1.00 67.98 -0.338 N +ATOM 2358 HN GLU B 466 34.942 74.346 50.714 1.00 0.00 0.164 HD +ATOM 2359 CA GLU B 466 33.565 73.370 52.039 1.00 69.95 0.160 C +ATOM 2360 C GLU B 466 33.181 73.771 53.458 1.00 68.32 0.251 C +ATOM 2361 O GLU B 466 32.091 73.448 53.933 1.00 67.99 -0.271 OA +ATOM 2362 CB GLU B 466 34.599 72.247 52.115 1.00 74.09 0.043 C +ATOM 2363 CG GLU B 466 35.258 71.899 50.795 1.00 80.47 0.100 C +ATOM 2364 CD GLU B 466 36.253 70.760 50.933 1.00 86.17 0.185 C +ATOM 2365 OE1 GLU B 466 37.011 70.750 51.927 1.00 88.80 -0.647 OA +ATOM 2366 OE2 GLU B 466 36.284 69.882 50.045 1.00 87.25 -0.647 OA +ATOM 2367 N LYS B 467 34.092 74.468 54.128 1.00 66.60 -0.338 N +ATOM 2368 HN LYS B 467 34.971 74.700 53.665 1.00 0.00 0.164 HD +ATOM 2369 CA LYS B 467 33.882 74.914 55.500 1.00 64.62 0.159 C +ATOM 2370 C LYS B 467 32.552 75.654 55.663 1.00 59.46 0.251 C +ATOM 2371 O LYS B 467 31.893 75.547 56.696 1.00 55.68 -0.271 OA +ATOM 2372 CB LYS B 467 35.042 75.819 55.929 1.00 69.56 0.032 C +ATOM 2373 CG LYS B 467 36.040 75.172 56.881 1.00 73.43 0.004 C +ATOM 2374 CD LYS B 467 37.150 76.141 57.263 1.00 78.43 0.032 C +ATOM 2375 CE LYS B 467 37.153 76.421 58.760 1.00 79.51 0.206 C +ATOM 2376 NZ LYS B 467 38.031 77.576 59.120 1.00 82.50 -0.064 N +ATOM 2377 HZ1 LYS B 467 38.033 77.764 60.123 1.00 0.00 0.275 HD +ATOM 2378 HZ2 LYS B 467 37.778 78.410 58.590 1.00 0.00 0.275 HD +ATOM 2379 HZ3 LYS B 467 38.979 77.441 58.769 1.00 0.00 0.275 HD +ATOM 2380 N VAL B 468 32.157 76.401 54.638 1.00 56.21 -0.338 N +ATOM 2381 HN VAL B 468 32.738 76.452 53.801 1.00 0.00 0.164 HD +ATOM 2382 CA VAL B 468 30.906 77.149 54.689 1.00 51.50 0.159 C +ATOM 2383 C VAL B 468 29.708 76.243 54.406 1.00 50.52 0.251 C +ATOM 2384 O VAL B 468 28.657 76.383 55.037 1.00 46.87 -0.271 OA +ATOM 2385 CB VAL B 468 30.917 78.312 53.681 1.00 49.90 0.029 C +ATOM 2386 CG1 VAL B 468 29.613 79.086 53.759 1.00 48.66 0.002 C +ATOM 2387 CG2 VAL B 468 32.095 79.229 53.972 1.00 49.70 0.002 C +ATOM 2388 N TYR B 469 29.871 75.313 53.467 1.00 48.05 -0.337 N +ATOM 2389 HN TYR B 469 30.764 75.248 52.978 1.00 0.00 0.164 HD +ATOM 2390 CA TYR B 469 28.797 74.383 53.123 1.00 50.90 0.164 C +ATOM 2391 C TYR B 469 28.498 73.492 54.327 1.00 51.34 0.251 C +ATOM 2392 O TYR B 469 27.338 73.208 54.630 1.00 48.97 -0.271 OA +ATOM 2393 CB TYR B 469 29.194 73.514 51.926 1.00 51.04 0.058 C +ATOM 2394 CG TYR B 469 28.100 72.572 51.469 1.00 51.87 -0.020 A +ATOM 2395 CD1 TYR B 469 26.877 73.064 51.012 1.00 51.30 -0.002 A +ATOM 2396 CD2 TYR B 469 28.282 71.190 51.503 1.00 53.00 -0.002 A +ATOM 2397 CE1 TYR B 469 25.859 72.203 50.600 1.00 51.40 0.024 A +ATOM 2398 CE2 TYR B 469 27.269 70.317 51.094 1.00 51.54 0.024 A +ATOM 2399 CZ TYR B 469 26.062 70.831 50.644 1.00 51.96 0.089 A +ATOM 2400 OH TYR B 469 25.059 69.978 50.243 1.00 50.44 -0.359 OA +ATOM 2401 HH TYR B 469 25.198 69.039 50.273 1.00 0.00 0.217 HD +ATOM 2402 N GLU B 470 29.554 73.058 55.009 1.00 52.64 -0.338 N +ATOM 2403 HN GLU B 470 30.488 73.319 54.692 1.00 0.00 0.164 HD +ATOM 2404 CA GLU B 470 29.419 72.222 56.194 1.00 55.84 0.160 C +ATOM 2405 C GLU B 470 28.551 72.940 57.220 1.00 55.96 0.251 C +ATOM 2406 O GLU B 470 27.690 72.337 57.855 1.00 57.50 -0.271 OA +ATOM 2407 CB GLU B 470 30.792 71.950 56.806 1.00 60.62 0.043 C +ATOM 2408 CG GLU B 470 31.671 71.009 56.005 1.00 68.53 0.100 C +ATOM 2409 CD GLU B 470 33.121 71.048 56.458 1.00 74.86 0.185 C +ATOM 2410 OE1 GLU B 470 33.360 71.125 57.683 1.00 78.48 -0.647 OA +ATOM 2411 OE2 GLU B 470 34.020 70.992 55.589 1.00 77.84 -0.647 OA +ATOM 2412 N LEU B 471 28.794 74.235 57.379 1.00 55.69 -0.338 N +ATOM 2413 HN LEU B 471 29.528 74.671 56.821 1.00 0.00 0.164 HD +ATOM 2414 CA LEU B 471 28.047 75.055 58.324 1.00 53.89 0.159 C +ATOM 2415 C LEU B 471 26.609 75.155 57.829 1.00 50.22 0.251 C +ATOM 2416 O LEU B 471 25.658 75.213 58.610 1.00 47.81 -0.271 OA +ATOM 2417 CB LEU B 471 28.672 76.449 58.397 1.00 56.51 0.032 C +ATOM 2418 CG LEU B 471 28.331 77.336 59.591 1.00 56.96 0.002 C +ATOM 2419 CD1 LEU B 471 28.864 76.698 60.867 1.00 60.07 0.000 C +ATOM 2420 CD2 LEU B 471 28.949 78.708 59.388 1.00 58.28 0.000 C +ATOM 2421 N MET B 472 26.472 75.169 56.511 1.00 49.58 -0.337 N +ATOM 2422 HN MET B 472 27.310 75.122 55.932 1.00 0.00 0.164 HD +ATOM 2423 CA MET B 472 25.177 75.249 55.856 1.00 48.54 0.160 C +ATOM 2424 C MET B 472 24.386 73.976 56.171 1.00 48.08 0.251 C +ATOM 2425 O MET B 472 23.217 74.034 56.551 1.00 49.20 -0.271 OA +ATOM 2426 CB MET B 472 25.386 75.374 54.343 1.00 52.40 0.043 C +ATOM 2427 CG MET B 472 24.412 76.284 53.626 1.00 54.97 0.060 C +ATOM 2428 SD MET B 472 24.735 76.325 51.855 1.00 55.91 -0.139 SA +ATOM 2429 CE MET B 472 26.023 77.531 51.761 1.00 52.49 0.069 C +ATOM 2430 N ARG B 473 25.038 72.827 56.019 1.00 45.44 -0.338 N +ATOM 2431 HN ARG B 473 26.011 72.844 55.712 1.00 0.00 0.164 HD +ATOM 2432 CA ARG B 473 24.397 71.544 56.280 1.00 47.10 0.159 C +ATOM 2433 C ARG B 473 24.023 71.404 57.752 1.00 47.76 0.251 C +ATOM 2434 O ARG B 473 23.009 70.784 58.088 1.00 45.69 -0.271 OA +ATOM 2435 CB ARG B 473 25.324 70.393 55.871 1.00 48.79 0.034 C +ATOM 2436 CG ARG B 473 25.638 70.334 54.381 1.00 49.69 0.027 C +ATOM 2437 CD ARG B 473 24.361 70.198 53.562 1.00 58.18 0.116 C +ATOM 2438 NE ARG B 473 23.632 68.972 53.880 1.00 61.09 -0.212 N +ATOM 2439 HE ARG B 473 22.758 69.059 54.399 1.00 0.00 0.178 HD +ATOM 2440 CZ ARG B 473 24.031 67.750 53.539 1.00 62.66 0.666 C +ATOM 2441 NH1 ARG B 473 25.158 67.580 52.858 1.00 61.92 -0.235 N +ATOM 2442 1HH1 ARG B 473 25.713 68.392 52.588 1.00 0.00 0.174 HD +ATOM 2443 2HH1 ARG B 473 25.464 66.643 52.596 1.00 0.00 0.174 HD +ATOM 2444 NH2 ARG B 473 23.309 66.694 53.890 1.00 61.82 -0.235 N +ATOM 2445 1HH2 ARG B 473 22.443 66.825 54.413 1.00 0.00 0.174 HD +ATOM 2446 2HH2 ARG B 473 23.615 65.757 53.628 1.00 0.00 0.174 HD +ATOM 2447 N ALA B 474 24.843 71.983 58.626 1.00 43.97 -0.338 N +ATOM 2448 HN ALA B 474 25.662 72.485 58.284 1.00 0.00 0.164 HD +ATOM 2449 CA ALA B 474 24.597 71.917 60.062 1.00 43.91 0.159 C +ATOM 2450 C ALA B 474 23.336 72.688 60.422 1.00 42.71 0.251 C +ATOM 2451 O ALA B 474 22.599 72.302 61.330 1.00 44.78 -0.271 OA +ATOM 2452 CB ALA B 474 25.790 72.476 60.824 1.00 41.55 0.034 C +ATOM 2453 N CYS B 475 23.096 73.782 59.704 1.00 43.40 -0.337 N +ATOM 2454 HN CYS B 475 23.756 74.049 58.974 1.00 0.00 0.164 HD +ATOM 2455 CA CYS B 475 21.916 74.613 59.929 1.00 40.35 0.171 C +ATOM 2456 C CYS B 475 20.679 73.882 59.440 1.00 42.22 0.252 C +ATOM 2457 O CYS B 475 19.559 74.203 59.840 1.00 41.69 -0.271 OA +ATOM 2458 CB CYS B 475 22.037 75.935 59.165 1.00 40.68 0.100 C +ATOM 2459 SG CYS B 475 23.302 77.068 59.791 1.00 44.56 -0.080 SA +ATOM 2460 N TRP B 476 20.889 72.895 58.572 1.00 41.78 -0.337 N +ATOM 2461 HN TRP B 476 21.844 72.661 58.302 1.00 0.00 0.164 HD +ATOM 2462 CA TRP B 476 19.784 72.145 58.003 1.00 46.21 0.164 C +ATOM 2463 C TRP B 476 19.530 70.778 58.621 1.00 47.89 0.251 C +ATOM 2464 O TRP B 476 18.956 69.905 57.973 1.00 47.70 -0.271 OA +ATOM 2465 CB TRP B 476 19.976 71.996 56.490 1.00 45.04 0.060 C +ATOM 2466 CG TRP B 476 19.950 73.305 55.743 1.00 48.16 -0.001 A +ATOM 2467 CD1 TRP B 476 19.223 74.420 56.062 1.00 45.92 0.068 A +ATOM 2468 CD2 TRP B 476 20.653 73.619 54.535 1.00 48.09 0.013 A +ATOM 2469 CE2 TRP B 476 20.304 74.941 54.180 1.00 45.18 0.056 A +ATOM 2470 CE3 TRP B 476 21.545 72.910 53.717 1.00 51.29 0.001 A +ATOM 2471 NE1 TRP B 476 19.432 75.405 55.129 1.00 43.64 -0.352 N +ATOM 2472 HE1 TRP B 476 19.007 76.332 55.141 1.00 0.00 0.166 HD +ATOM 2473 CZ2 TRP B 476 20.815 75.573 53.041 1.00 47.44 0.017 A +ATOM 2474 CZ3 TRP B 476 22.056 73.540 52.582 1.00 52.81 0.000 A +ATOM 2475 CH2 TRP B 476 21.687 74.859 52.256 1.00 52.08 0.002 A +ATOM 2476 N GLN B 477 19.953 70.586 59.867 1.00 47.92 -0.338 N +ATOM 2477 HN GLN B 477 20.444 71.335 60.355 1.00 0.00 0.164 HD +ATOM 2478 CA GLN B 477 19.720 69.314 60.541 1.00 47.97 0.160 C +ATOM 2479 C GLN B 477 18.220 69.201 60.774 1.00 48.21 0.251 C +ATOM 2480 O GLN B 477 17.566 70.180 61.134 1.00 50.67 -0.271 OA +ATOM 2481 CB GLN B 477 20.466 69.256 61.877 1.00 46.98 0.042 C +ATOM 2482 CG GLN B 477 21.973 69.243 61.733 1.00 54.60 0.090 C +ATOM 2483 CD GLN B 477 22.465 68.040 60.949 1.00 59.08 0.227 C +ATOM 2484 NE2 GLN B 477 23.030 68.287 59.771 1.00 62.09 -0.369 N +ATOM 2485 1HE2 GLN B 477 23.142 69.231 59.402 1.00 0.00 0.159 HD +ATOM 2486 2HE2 GLN B 477 23.361 67.479 59.244 1.00 0.00 0.159 HD +ATOM 2487 OE1 GLN B 477 22.330 66.902 61.394 1.00 60.66 -0.273 OA +ATOM 2488 N TRP B 478 17.673 68.008 60.566 1.00 48.07 -0.337 N +ATOM 2489 HN TRP B 478 18.266 67.227 60.284 1.00 0.00 0.164 HD +ATOM 2490 CA TRP B 478 16.241 67.795 60.734 1.00 46.26 0.164 C +ATOM 2491 C TRP B 478 15.714 68.171 62.119 1.00 44.14 0.251 C +ATOM 2492 O TRP B 478 14.676 68.826 62.239 1.00 43.06 -0.271 OA +ATOM 2493 CB TRP B 478 15.884 66.337 60.417 1.00 48.42 0.060 C +ATOM 2494 CG TRP B 478 14.408 66.104 60.401 1.00 48.46 -0.001 A +ATOM 2495 CD1 TRP B 478 13.647 65.593 61.410 1.00 49.20 0.068 A +ATOM 2496 CD2 TRP B 478 13.500 66.462 59.354 1.00 48.55 0.013 A +ATOM 2497 CE2 TRP B 478 12.200 66.143 59.801 1.00 50.11 0.056 A +ATOM 2498 CE3 TRP B 478 13.659 67.026 58.081 1.00 51.03 0.001 A +ATOM 2499 NE1 TRP B 478 12.318 65.614 61.059 1.00 52.53 -0.352 N +ATOM 2500 HE1 TRP B 478 11.546 65.289 61.641 1.00 0.00 0.166 HD +ATOM 2501 CZ2 TRP B 478 11.061 66.369 59.021 1.00 50.82 0.017 A +ATOM 2502 CZ3 TRP B 478 12.523 67.253 57.302 1.00 50.16 0.000 A +ATOM 2503 CH2 TRP B 478 11.243 66.923 57.777 1.00 51.21 0.002 A +ATOM 2504 N ASN B 479 16.423 67.755 63.161 1.00 45.09 -0.337 N +ATOM 2505 HN ASN B 479 17.271 67.210 63.003 1.00 0.00 0.164 HD +ATOM 2506 CA ASN B 479 16.015 68.061 64.528 1.00 45.92 0.169 C +ATOM 2507 C ASN B 479 16.596 69.406 64.956 1.00 45.78 0.255 C +ATOM 2508 O ASN B 479 17.815 69.583 64.998 1.00 47.81 -0.270 OA +ATOM 2509 CB ASN B 479 16.483 66.956 65.481 1.00 50.53 0.119 C +ATOM 2510 CG ASN B 479 16.066 67.210 66.924 1.00 56.71 0.230 C +ATOM 2511 ND2 ASN B 479 16.538 66.363 67.835 1.00 55.57 -0.369 N +ATOM 2512 1HD2 ASN B 479 17.149 65.583 67.594 1.00 0.00 0.159 HD +ATOM 2513 2HD2 ASN B 479 16.259 66.533 68.801 1.00 0.00 0.159 HD +ATOM 2514 OD1 ASN B 479 15.327 68.153 67.215 1.00 58.73 -0.273 OA +ATOM 2515 N PRO B 480 15.725 70.371 65.290 1.00 45.28 -0.312 N +ATOM 2516 CA PRO B 480 16.148 71.709 65.714 1.00 45.56 0.163 C +ATOM 2517 C PRO B 480 17.229 71.763 66.790 1.00 44.86 0.251 C +ATOM 2518 O PRO B 480 18.109 72.621 66.739 1.00 47.06 -0.271 OA +ATOM 2519 CB PRO B 480 14.839 72.371 66.150 1.00 47.78 0.034 C +ATOM 2520 CG PRO B 480 13.946 71.216 66.489 1.00 50.73 0.027 C +ATOM 2521 CD PRO B 480 14.264 70.221 65.414 1.00 45.37 0.105 C +ATOM 2522 N SER B 481 17.181 70.846 67.750 1.00 46.11 -0.336 N +ATOM 2523 HN SER B 481 16.441 70.144 67.743 1.00 0.00 0.164 HD +ATOM 2524 CA SER B 481 18.178 70.836 68.814 1.00 47.31 0.189 C +ATOM 2525 C SER B 481 19.544 70.411 68.284 1.00 48.02 0.254 C +ATOM 2526 O SER B 481 20.569 70.700 68.898 1.00 48.97 -0.270 OA +ATOM 2527 CB SER B 481 17.745 69.901 69.955 1.00 51.11 0.169 C +ATOM 2528 OG SER B 481 17.778 68.539 69.562 1.00 50.21 -0.380 OA +ATOM 2529 HG SER B 481 17.510 67.961 70.267 1.00 0.00 0.211 HD +ATOM 2530 N ASP B 482 19.553 69.728 67.141 1.00 49.16 -0.337 N +ATOM 2531 HN ASP B 482 18.666 69.518 66.684 1.00 0.00 0.164 HD +ATOM 2532 CA ASP B 482 20.795 69.269 66.520 1.00 50.75 0.170 C +ATOM 2533 C ASP B 482 21.500 70.423 65.814 1.00 51.02 0.251 C +ATOM 2534 O ASP B 482 22.668 70.318 65.447 1.00 52.47 -0.271 OA +ATOM 2535 CB ASP B 482 20.509 68.168 65.494 1.00 58.07 0.129 C +ATOM 2536 CG ASP B 482 20.055 66.872 66.133 1.00 64.28 0.188 C +ATOM 2537 OD1 ASP B 482 19.175 66.917 67.018 1.00 68.08 -0.647 OA +ATOM 2538 OD2 ASP B 482 20.573 65.804 65.740 1.00 66.07 -0.647 OA +ATOM 2539 N ARG B 483 20.784 71.523 65.622 1.00 48.51 -0.338 N +ATOM 2540 HN ARG B 483 19.818 71.558 65.948 1.00 0.00 0.164 HD +ATOM 2541 CA ARG B 483 21.357 72.680 64.954 1.00 49.07 0.160 C +ATOM 2542 C ARG B 483 22.162 73.514 65.941 1.00 50.00 0.254 C +ATOM 2543 O ARG B 483 21.809 73.618 67.117 1.00 48.70 -0.270 OA +ATOM 2544 CB ARG B 483 20.247 73.534 64.334 1.00 46.81 0.034 C +ATOM 2545 CG ARG B 483 19.358 72.773 63.360 1.00 44.59 0.027 C +ATOM 2546 CD ARG B 483 18.123 73.574 62.993 1.00 44.85 0.116 C +ATOM 2547 NE ARG B 483 17.101 72.722 62.395 1.00 38.52 -0.212 N +ATOM 2548 HE ARG B 483 17.403 71.856 61.949 1.00 0.00 0.178 HD +ATOM 2549 CZ ARG B 483 15.802 73.001 62.394 1.00 42.59 0.666 C +ATOM 2550 NH1 ARG B 483 15.356 74.117 62.957 1.00 34.53 -0.235 N +ATOM 2551 1HH1 ARG B 483 14.359 74.331 62.956 1.00 0.00 0.174 HD +ATOM 2552 2HH1 ARG B 483 16.017 74.772 63.374 1.00 0.00 0.174 HD +ATOM 2553 NH2 ARG B 483 14.941 72.148 61.851 1.00 48.78 -0.235 N +ATOM 2554 1HH2 ARG B 483 13.944 72.362 61.850 1.00 0.00 0.174 HD +ATOM 2555 2HH2 ARG B 483 15.284 71.290 61.418 1.00 0.00 0.174 HD +ATOM 2556 N PRO B 484 23.265 74.115 65.471 1.00 50.79 -0.312 N +ATOM 2557 CA PRO B 484 24.118 74.946 66.325 1.00 48.53 0.163 C +ATOM 2558 C PRO B 484 23.469 76.300 66.568 1.00 47.93 0.251 C +ATOM 2559 O PRO B 484 22.572 76.703 65.825 1.00 46.83 -0.271 OA +ATOM 2560 CB PRO B 484 25.395 75.069 65.509 1.00 48.66 0.034 C +ATOM 2561 CG PRO B 484 24.861 75.115 64.099 1.00 52.42 0.027 C +ATOM 2562 CD PRO B 484 23.827 74.007 64.112 1.00 47.94 0.105 C +ATOM 2563 N SER B 485 23.923 76.993 67.610 1.00 46.41 -0.336 N +ATOM 2564 HN SER B 485 24.656 76.587 68.192 1.00 0.00 0.164 HD +ATOM 2565 CA SER B 485 23.405 78.313 67.944 1.00 43.67 0.189 C +ATOM 2566 C SER B 485 24.118 79.347 67.091 1.00 43.92 0.254 C +ATOM 2567 O SER B 485 25.133 79.047 66.449 1.00 44.03 -0.270 OA +ATOM 2568 CB SER B 485 23.662 78.629 69.416 1.00 48.41 0.169 C +ATOM 2569 OG SER B 485 25.054 78.615 69.690 1.00 49.69 -0.380 OA +ATOM 2570 HG SER B 485 25.214 78.812 70.606 1.00 0.00 0.211 HD +ATOM 2571 N PHE B 486 23.589 80.565 67.090 1.00 41.64 -0.337 N +ATOM 2572 HN PHE B 486 22.746 80.745 67.636 1.00 0.00 0.164 HD +ATOM 2573 CA PHE B 486 24.186 81.646 66.327 1.00 42.65 0.164 C +ATOM 2574 C PHE B 486 25.507 82.076 66.951 1.00 48.66 0.251 C +ATOM 2575 O PHE B 486 26.369 82.640 66.274 1.00 48.28 -0.271 OA +ATOM 2576 CB PHE B 486 23.220 82.825 66.241 1.00 43.12 0.058 C +ATOM 2577 CG PHE B 486 22.192 82.675 65.154 1.00 41.40 -0.020 A +ATOM 2578 CD1 PHE B 486 22.579 82.641 63.818 1.00 40.43 -0.004 A +ATOM 2579 CD2 PHE B 486 20.848 82.563 65.459 1.00 37.96 -0.004 A +ATOM 2580 CE1 PHE B 486 21.638 82.498 62.801 1.00 42.33 -0.000 A +ATOM 2581 CE2 PHE B 486 19.894 82.418 64.450 1.00 43.67 -0.000 A +ATOM 2582 CZ PHE B 486 20.288 82.387 63.119 1.00 44.38 -0.000 A +ATOM 2583 N ALA B 487 25.672 81.806 68.244 1.00 50.12 -0.338 N +ATOM 2584 HN ALA B 487 24.923 81.353 68.768 1.00 0.00 0.164 HD +ATOM 2585 CA ALA B 487 26.918 82.155 68.912 1.00 50.58 0.159 C +ATOM 2586 C ALA B 487 28.005 81.246 68.345 1.00 49.15 0.251 C +ATOM 2587 O ALA B 487 29.108 81.696 68.052 1.00 49.92 -0.271 OA +ATOM 2588 CB ALA B 487 26.790 81.956 70.414 1.00 51.47 0.034 C +ATOM 2589 N GLU B 488 27.679 79.966 68.183 1.00 49.57 -0.338 N +ATOM 2590 HN GLU B 488 26.745 79.654 68.448 1.00 0.00 0.164 HD +ATOM 2591 CA GLU B 488 28.625 78.997 67.636 1.00 52.59 0.160 C +ATOM 2592 C GLU B 488 28.897 79.274 66.160 1.00 53.67 0.251 C +ATOM 2593 O GLU B 488 30.012 79.074 65.670 1.00 55.59 -0.271 OA +ATOM 2594 CB GLU B 488 28.078 77.575 67.793 1.00 55.50 0.043 C +ATOM 2595 CG GLU B 488 28.010 77.090 69.231 1.00 61.36 0.100 C +ATOM 2596 CD GLU B 488 27.361 75.721 69.354 1.00 65.99 0.185 C +ATOM 2597 OE1 GLU B 488 26.164 75.597 69.018 1.00 63.63 -0.647 OA +ATOM 2598 OE2 GLU B 488 28.048 74.769 69.786 1.00 71.01 -0.647 OA +ATOM 2599 N ILE B 489 27.868 79.733 65.455 1.00 50.98 -0.338 N +ATOM 2600 HN ILE B 489 26.971 79.874 65.920 1.00 0.00 0.164 HD +ATOM 2601 CA ILE B 489 27.988 80.039 64.037 1.00 49.02 0.159 C +ATOM 2602 C ILE B 489 28.901 81.245 63.822 1.00 48.92 0.251 C +ATOM 2603 O ILE B 489 29.761 81.234 62.941 1.00 45.77 -0.271 OA +ATOM 2604 CB ILE B 489 26.596 80.329 63.416 1.00 45.04 0.029 C +ATOM 2605 CG1 ILE B 489 25.764 79.040 63.387 1.00 44.78 0.002 C +ATOM 2606 CG2 ILE B 489 26.757 80.912 62.021 1.00 46.26 0.002 C +ATOM 2607 CD1 ILE B 489 24.347 79.211 62.872 1.00 40.67 0.000 C +ATOM 2608 N HIS B 490 28.704 82.284 64.629 1.00 51.34 -0.337 N +ATOM 2609 HN HIS B 490 27.972 82.232 65.337 1.00 0.00 0.164 HD +ATOM 2610 CA HIS B 490 29.509 83.497 64.526 1.00 52.32 0.165 C +ATOM 2611 C HIS B 490 30.969 83.171 64.808 1.00 53.57 0.251 C +ATOM 2612 O HIS B 490 31.872 83.654 64.122 1.00 45.70 -0.271 OA +ATOM 2613 CB HIS B 490 29.020 84.551 65.521 1.00 55.30 0.077 C +ATOM 2614 CG HIS B 490 29.803 85.825 65.475 1.00 59.98 0.054 A +ATOM 2615 CD2 HIS B 490 30.614 86.408 66.390 1.00 61.28 0.086 A +ATOM 2616 ND1 HIS B 490 29.823 86.647 64.368 1.00 60.67 -0.340 N +ATOM 2617 HD1 HIS B 490 29.308 86.483 63.503 1.00 0.00 0.167 HD +ATOM 2618 CE1 HIS B 490 30.612 87.680 64.602 1.00 60.41 0.151 A +ATOM 2619 NE2 HIS B 490 31.105 87.559 65.822 1.00 62.50 -0.336 N +ATOM 2620 HE2 HIS B 490 31.746 88.214 66.270 1.00 0.00 0.168 HD +ATOM 2621 N GLN B 491 31.185 82.348 65.828 1.00 56.40 -0.338 N +ATOM 2622 HN GLN B 491 30.386 81.997 66.357 1.00 0.00 0.164 HD +ATOM 2623 CA GLN B 491 32.522 81.932 66.215 1.00 59.70 0.160 C +ATOM 2624 C GLN B 491 33.201 81.256 65.031 1.00 61.42 0.251 C +ATOM 2625 O GLN B 491 34.383 81.474 64.775 1.00 59.41 -0.271 OA +ATOM 2626 CB GLN B 491 32.446 80.957 67.392 1.00 63.30 0.042 C +ATOM 2627 CG GLN B 491 33.799 80.495 67.899 1.00 69.42 0.090 C +ATOM 2628 CD GLN B 491 34.640 81.643 68.417 1.00 73.97 0.227 C +ATOM 2629 NE2 GLN B 491 35.790 81.868 67.788 1.00 74.92 -0.369 N +ATOM 2630 1HE2 GLN B 491 36.356 82.641 68.137 1.00 0.00 0.159 HD +ATOM 2631 2HE2 GLN B 491 36.105 81.303 66.999 1.00 0.00 0.159 HD +ATOM 2632 OE1 GLN B 491 34.259 82.325 69.370 1.00 76.23 -0.273 OA +ATOM 2633 N ALA B 492 32.439 80.441 64.306 1.00 62.82 -0.338 N +ATOM 2634 HN ALA B 492 31.462 80.313 64.568 1.00 0.00 0.164 HD +ATOM 2635 CA ALA B 492 32.962 79.725 63.147 1.00 62.98 0.159 C +ATOM 2636 C ALA B 492 33.365 80.680 62.030 1.00 63.71 0.251 C +ATOM 2637 O ALA B 492 34.462 80.575 61.484 1.00 64.68 -0.271 OA +ATOM 2638 CB ALA B 492 31.927 78.733 62.635 1.00 64.24 0.034 C +ATOM 2639 N PHE B 493 32.473 81.603 61.685 1.00 63.23 -0.337 N +ATOM 2640 HN PHE B 493 31.572 81.633 62.162 1.00 0.00 0.164 HD +ATOM 2641 CA PHE B 493 32.762 82.572 60.636 1.00 66.54 0.164 C +ATOM 2642 C PHE B 493 33.888 83.513 61.035 1.00 68.04 0.251 C +ATOM 2643 O PHE B 493 34.659 83.960 60.186 1.00 68.34 -0.271 OA +ATOM 2644 CB PHE B 493 31.516 83.391 60.293 1.00 65.27 0.058 C +ATOM 2645 CG PHE B 493 30.646 82.756 59.254 1.00 68.07 -0.020 A +ATOM 2646 CD1 PHE B 493 31.166 82.426 58.005 1.00 66.76 -0.004 A +ATOM 2647 CD2 PHE B 493 29.306 82.490 59.515 1.00 66.62 -0.004 A +ATOM 2648 CE1 PHE B 493 30.367 81.841 57.031 1.00 66.62 -0.000 A +ATOM 2649 CE2 PHE B 493 28.498 81.905 58.545 1.00 68.15 -0.000 A +ATOM 2650 CZ PHE B 493 29.032 81.580 57.300 1.00 65.95 -0.000 A +ATOM 2651 N GLU B 494 33.978 83.817 62.326 1.00 69.70 -0.338 N +ATOM 2652 HN GLU B 494 33.306 83.421 62.983 1.00 0.00 0.164 HD +ATOM 2653 CA GLU B 494 35.020 84.705 62.815 1.00 72.98 0.160 C +ATOM 2654 C GLU B 494 36.358 83.980 62.758 1.00 74.90 0.251 C +ATOM 2655 O GLU B 494 37.407 84.611 62.661 1.00 75.94 -0.271 OA +ATOM 2656 CB GLU B 494 34.721 85.146 64.247 1.00 74.74 0.043 C +ATOM 2657 CG GLU B 494 35.660 86.227 64.764 1.00 82.17 0.100 C +ATOM 2658 CD GLU B 494 35.327 86.660 66.179 1.00 87.43 0.185 C +ATOM 2659 OE1 GLU B 494 34.384 86.089 66.769 1.00 90.63 -0.647 OA +ATOM 2660 OE2 GLU B 494 36.009 87.570 66.702 1.00 88.07 -0.647 OA +ATOM 2661 N THR B 495 36.317 82.653 62.817 1.00 77.31 -0.336 N +ATOM 2662 HN THR B 495 35.416 82.184 62.914 1.00 0.00 0.164 HD +ATOM 2663 CA THR B 495 37.536 81.853 62.746 1.00 80.18 0.186 C +ATOM 2664 C THR B 495 38.042 81.872 61.310 1.00 80.90 0.253 C +ATOM 2665 O THR B 495 39.239 82.018 61.066 1.00 81.34 -0.270 OA +ATOM 2666 CB THR B 495 37.285 80.396 63.173 1.00 80.26 0.140 C +ATOM 2667 CG2 THR B 495 38.523 79.548 62.921 1.00 80.29 0.034 C +ATOM 2668 OG1 THR B 495 36.961 80.356 64.568 1.00 80.67 -0.382 OA +ATOM 2669 HG1 THR B 495 36.188 80.885 64.725 1.00 0.00 0.210 HD +ATOM 2670 N MET B 496 37.121 81.723 60.362 1.00 82.31 -0.337 N +ATOM 2671 HN MET B 496 36.148 81.580 60.632 1.00 0.00 0.164 HD +ATOM 2672 CA MET B 496 37.468 81.759 58.946 1.00 84.62 0.160 C +ATOM 2673 C MET B 496 37.860 83.196 58.616 1.00 87.04 0.251 C +ATOM 2674 O MET B 496 37.836 83.618 57.460 1.00 86.75 -0.271 OA +ATOM 2675 CB MET B 496 36.269 81.338 58.096 1.00 81.82 0.043 C +ATOM 2676 CG MET B 496 35.860 79.888 58.278 1.00 80.74 0.060 C +ATOM 2677 SD MET B 496 34.320 79.500 57.429 1.00 75.91 -0.139 SA +ATOM 2678 CE MET B 496 33.187 79.402 58.804 1.00 78.90 0.069 C +ATOM 2679 N PHE B 497 38.211 83.936 59.663 1.00 90.42 -0.337 N +ATOM 2680 HN PHE B 497 38.193 83.501 60.585 1.00 0.00 0.164 HD +ATOM 2681 CA PHE B 497 38.620 85.332 59.572 1.00 93.05 0.164 C +ATOM 2682 C PHE B 497 39.740 85.555 60.585 1.00 94.67 0.251 C +ATOM 2683 O PHE B 497 40.909 85.261 60.324 1.00 92.26 -0.271 OA +ATOM 2684 CB PHE B 497 37.450 86.253 59.933 1.00 93.91 0.058 C +ATOM 2685 CG PHE B 497 36.866 86.994 58.768 1.00 93.96 -0.020 A +ATOM 2686 CD1 PHE B 497 35.755 86.498 58.095 1.00 94.24 -0.004 A +ATOM 2687 CD2 PHE B 497 37.420 88.200 58.351 1.00 93.85 -0.004 A +ATOM 2688 CE1 PHE B 497 35.202 87.197 57.023 1.00 94.81 -0.000 A +ATOM 2689 CE2 PHE B 497 36.877 88.904 57.282 1.00 94.40 -0.000 A +ATOM 2690 CZ PHE B 497 35.764 88.402 56.616 1.00 95.25 -0.000 A +ATOM 2691 N GLN B 498 39.346 86.074 61.747 1.00 97.48 -0.339 N +ATOM 2692 HN GLN B 498 38.354 86.278 61.866 1.00 0.00 0.164 HD +ATOM 2693 CA GLN B 498 40.241 86.370 62.861 1.00 99.26 0.146 C +ATOM 2694 C GLN B 498 41.016 87.663 62.621 1.00 99.49 0.229 C +ATOM 2695 O GLN B 498 42.257 87.648 62.759 1.00100.35 -0.286 OA +ATOM 2696 CB GLN B 498 41.211 85.205 63.093 1.00100.80 0.040 C +ATOM 2697 CG GLN B 498 41.391 84.831 64.556 1.00102.53 0.090 C +ATOM 2698 CD GLN B 498 40.090 84.391 65.210 1.00103.58 0.227 C +ATOM 2699 NE2 GLN B 498 40.041 83.136 65.647 1.00102.89 -0.369 N +ATOM 2700 1HE2 GLN B 498 39.169 82.841 66.086 1.00 0.00 0.159 HD +ATOM 2701 2HE2 GLN B 498 40.827 82.492 65.558 1.00 0.00 0.159 HD +ATOM 2702 OE1 GLN B 498 39.140 85.169 65.318 1.00103.62 -0.273 OA +TER 2703 GLN B 498