changeset 9:90ea16534012 draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
author bgruening
date Tue, 21 Dec 2021 14:18:33 +0000
parents 7a871df65202
children
files convert_pdbqt_to_sdf.py docking.xml test-data/ligand1_docked.sdf test-data/ligand1_docked_flex.pdbqt test-data/ligand2_docked.sdf test-data/ligand2_docked_flex.pdbqt test-data/ligand_docked.sdf test-data/ligand_docked_opt.sdf test-data/ligand_params.sdf test-data/protein_flex.pdbqt test-data/protein_rigid.pdbqt
diffstat 11 files changed, 6651 insertions(+), 1210 deletions(-) [+]
line wrap: on
line diff
--- a/convert_pdbqt_to_sdf.py	Tue Jul 28 08:13:41 2020 -0400
+++ b/convert_pdbqt_to_sdf.py	Tue Dec 21 14:18:33 2021 +0000
@@ -1,40 +1,43 @@
 import sys
 
-from openbabel import pybel, openbabel
+from openbabel import openbabel, pybel
+
 
 def main():
-	if len(sys.argv) == 3:
-		process(sys.argv[1], sys.argv[2])
-	else:
-		print("Usage: convert_pdbqt_to_sdf.py <input-pdbqt-file> <output-sdf-file>")
-		exit(1)
+    if len(sys.argv) == 3:
+        process(sys.argv[1], sys.argv[2])
+    else:
+        print("Usage: convert_pdbqt_to_sdf.py <input-pdbqt-file> <output-sdf-file>")
+        exit(1)
+
 
 def add_property(mol, prop_name, prop_value):
-	newData = openbabel.OBPairData() 
-	newData.SetAttribute(prop_name)
-	newData.SetValue(prop_value) 
-	mol.OBMol.CloneData(newData)
+    newData = openbabel.OBPairData()
+    newData.SetAttribute(prop_name)
+    newData.SetValue(prop_value)
+    mol.OBMol.CloneData(newData)
+
 
 def process(input, output):
-	docked = pybel.readfile('pdbqt', input)
-	sdf = pybel.Outputfile("sdf", output, overwrite=True)
-	for mol in docked:
-		if mol.OBMol.HasData('REMARK'):
-			remark = mol.OBMol.GetData('REMARK').GetValue()
-			lines = remark.splitlines()
-			tokens = lines[0].split()
-		
-			# add the score property
-			add_property(mol, "SCORE", tokens[2]) 
-			# add the first RMSD property
-			add_property(mol, "RMSD_LB", tokens[3])
-			# add the second RMSD property
-			add_property(mol, "RMSD_UB", tokens[4])
+    docked = pybel.readfile("pdbqt", input)
+    sdf = pybel.Outputfile("sdf", output, overwrite=True)
+    for mol in docked:
+        if mol.OBMol.HasData("REMARK"):
+            remark = mol.OBMol.GetData("REMARK").GetValue()
+            lines = remark.splitlines()
+            tokens = lines[0].split()
 
-		sdf.write(mol)
+            # add the score property
+            add_property(mol, "SCORE", tokens[2])
+            # add the first RMSD property
+            add_property(mol, "RMSD_LB", tokens[3])
+            # add the second RMSD property
+            add_property(mol, "RMSD_UB", tokens[4])
 
-	sdf.close()
+        sdf.write(mol)
+
+    sdf.close()
+
 
 if __name__ == "__main__":
     main()
-
--- a/docking.xml	Tue Jul 28 08:13:41 2020 -0400
+++ b/docking.xml	Tue Dec 21 14:18:33 2021 +0000
@@ -1,13 +1,14 @@
 <tool id="docking" name="VINA Docking" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
+    <description>tool to perform protein-ligand docking with Autodock Vina</description>
     <macros>
-        <token name="@TOOL_VERSION@">1.1.2</token>
+        <token name="@TOOL_VERSION@">1.2.3</token>
         <token name="@GALAXY_VERSION@">0</token>
     </macros>
-    <description>tool to perform protein-ligand docking with Autodock Vina</description>
     <requirements>
-        <requirement type="package" version="@TOOL_VERSION@">autodock-vina</requirement>
+        <requirement type="package" version="@TOOL_VERSION@">vina</requirement>
+        <requirement type="package" version="3.9">python</requirement>
         <requirement type="package" version="3.1.1">openbabel</requirement>
-        <requirement type="package" version="20200722">parallel</requirement>
+        <requirement type="package" version="20211022">parallel</requirement>
     </requirements>
     <command detect_errors="exit_code"><![CDATA[
         #if $ligands.is_of_type("sdf")
@@ -18,11 +19,14 @@
         mkdir output &&
         ls ligand*.pdbqt | parallel --will-cite -j \${GALAXY_SLOTS:-1} $'OUTNAME={.}_docked && vina
             --receptor \'$receptor\'
+            #if $flex:
+                --flex \'$flex\'
+            #end if
             --ligand {}
             --out ./\${OUTNAME}.pdbqt
-            --log ./\${OUTNAME}.log
             --cpu 1
-        #if $config_params.config_params == 'vals':
+            --verbosity 2
+        #if $config_params.config_params == "vals":
                 --center_x $config_params.center_x
                 --center_y $config_params.center_y
                 --center_z $config_params.center_z
@@ -32,23 +36,41 @@
                 #if $config_params.exh != "":
                     --exhaustiveness $config_params.exh
                 #end if
-                #if $config_params.seed.seed == 'true':
+                #if $config_params.seed.seed == "true":
                     --seed $config_params.seed.seed_value
                 #end if
-        #else if $config_params.config_params == 'file':
+        #else if $config_params.config_params == "file":
              --config $config_params.box
              #if $config_params.exh != "":
                  --exhaustiveness $config_params.exh
              #end if
         #end if
-        && python \'$__tool_directory__/convert_pdbqt_to_sdf.py\' ./\${OUTNAME}.pdbqt output/\${OUTNAME}.sdf'
-        
+        #if $settings.scoring:
+            --scoring \'$settings.scoring\'
+        #end if
+        #if $settings.num_modes:
+            --num_modes \'$settings.num_modes\'
+        #end if
+        #if $settings.min_rmsd:
+            --min_rmsd \'$settings.min_rmsd\'
+        #end if
+        #if $settings.energy_range:
+            --energy_range \'$settings.energy_range\'
+        #end if
+        #if $output == "sdf":
+            && python \'$__tool_directory__/convert_pdbqt_to_sdf.py\' ./\${OUTNAME}.pdbqt output/\${OUTNAME}.sdf
+        #end if
+        '
+        #if $output == "pdbqt":
+            && mv *docked.pdbqt output/
+        #end if
     ]]></command>
     <inputs>
-        <param type="data" name="receptor" format="pdbqt" label="Receptor" help="Select a receptor (PDBQT format). This can be prepared using the receptor preparation tool." />
+        <param type="data" name="receptor" format="pdbqt" label="Receptor" help="Select a receptor (PDBQT format). This can be prepared using the receptor preparation tool. If the 'Flexible side chains' option is chosen, it should contain only the rigid part of the receptor." />
         <param type="data" name="ligands" format="sdf,pdbqt"  label="Ligands" help="Select ligands (SDF format with multiple ligands or PDBQT format with single ligand)." />
+        <param type="data" name="flex" format="pdbqt" optional="true" label="Flexible side chains" help="Part of the receptor which should be treated flexibly (PDBQT format)." />
         <param name="ph_value" type="float" value="7.4" min="0" max="14" label="Specify pH value for ligand protonation"
-            help="Only used in case the input is a SD file."/>
+            help="Only used if the input is a SD file."/>
         <conditional name="config_params">
             <param name="config_params" type="select" label="Specify parameters">
                 <option value="file">Upload a config file to specify parameters</option>
@@ -77,21 +99,41 @@
                        help="Exhaustiveness of global search (optional - if not specified a default of 8 is used, if specified will override any value specified in the config file)"/>
             </when>
         </conditional>
+
+        <section name="settings" title="Optional settings" expanded="true" help="All these settings can also be specified in the config file. Specifying them additionally here overrides the config file.">
+            <param type="select" name="scoring" label="Scoring function" optional="true" help="Function to use for scoring the poses." value="vina">
+                <option value="vina">vina</option>
+                <option value="ad4">ad4</option>
+                <option value="vinardo">vinardo</option>
+            </param>
+            <param type="integer" name="num_modes" optional="true" label="Number of poses" help="Maximum number of binding poses to generate (default 9)" />
+            <param type="float" name="min_rmsd" optional="true" label="Minimum RMSD between output poses (default 1)" />
+            <param type="float" name="energy_range" optional="true" label="Energy range" help="Maximum energy difference between the best binding mode and the worst one displayed (kcal/mol) (default 3)"/>
+        </section>
+        <param type="select" name="output" label="Output format" help="Format for the docking poses.">
+            <option value="sdf" selected="true">SDF</option>
+            <option value="pdbqt">PDBQT</option>
+        </param>
     </inputs>
     <outputs>
         <collection name="sdf_outputs" type="list" label="Docked ligands for ${on_string}" >
             <discover_datasets pattern="__name_and_ext__" directory="output" visible="false" />
+            <filter>output == "sdf"</filter>
+        </collection>
+        <collection name="pdbqt_outputs" type="list" label="Docked structures for ${on_string}" >
+            <discover_datasets pattern="__name_and_ext__" directory="output" visible="false" />
+            <filter>output == "pdbqt"</filter>
         </collection>
     </outputs>
     <tests>
-
         <test>
             <param name="receptor" value="protein.pdbqt"/>
             <param name="ligands" value="input_ligands.sdf"/>
             <param name="box" value="box.txt"/>
             <output_collection name="sdf_outputs" type="list" count="5">
-                <element name="ligand1_docked" file="ligand1_docked.sdf" lines_diff="20"/>
-                <element name="ligand2_docked" file="ligand2_docked.sdf" lines_diff="20"/>
+                <!-- linesdiff because there is a time stamp for each of the 9 poses -->
+                <element name="ligand1_docked" file="ligand1_docked.sdf" lines_diff="18"/>
+                <element name="ligand2_docked" file="ligand2_docked.sdf" lines_diff="18"/>
                 <!-- we check only the first 2 -->
             </output_collection>
         </test>
@@ -101,7 +143,21 @@
             <param name="ligands" value="input_ligand.pdbqt"/>
             <param name="box" value="box.txt"/>
             <output_collection name="sdf_outputs" type="list" count="1">
-                <element name="ligand1_docked" file="ligand_docked.sdf" lines_diff="1084"/>
+                <element name="ligand1_docked" file="ligand_docked.sdf" lines_diff="18"/>
+            </output_collection>
+        </test>
+
+        <!-- test with optional params -->
+        <test>
+            <param name="receptor" value="protein.pdbqt"/>
+            <param name="ligands" value="input_ligand.pdbqt"/>
+            <param name="box" value="box.txt"/>
+            <param name="scoring" value="vinardo"/>
+            <param name="energy_range" value="5"/>
+            <param name="num_modes" value="20"/>
+            <param name="min_rmsd" value="0.5"/>
+            <output_collection name="sdf_outputs" type="list" count="1">
+                <element name="ligand1_docked" file="ligand_docked_opt.sdf" lines_diff="40"/>
             </output_collection>
         </test>
 
@@ -121,10 +177,32 @@
             <param name="seed_value" value="8" />
             <param name="exh" value="10" />
             <output_collection name="sdf_outputs" type="list" count="1">
-                <element name="ligand1_docked" file="ligand_params.sdf" lines_diff="1084"/>
+                <element name="ligand1_docked" file="ligand_params.sdf" lines_diff="18"/>
             </output_collection>
         </test>
 
+        <!-- flexible docking -->
+        <test>
+            <param name="receptor" value="protein_rigid.pdbqt"/>
+            <param name="flex" value="protein_flex.pdbqt"/>
+            <param name="ligands" value="input_ligands.sdf"/>
+            <param name="config_params" value="vals"/>
+            <param name="center_x" value="15.2" />
+            <param name="center_y" value="53.9" />
+            <param name="center_z" value="16.9" />
+            <param name="size_x" value="20"  />
+            <param name="size_y" value="20" />
+            <param name="size_z" value="20" />
+            <param name="seed" value="true" />
+            <param name="seed_value" value="8" />
+            <param name="exh" value="10" />
+            <param name="output" value="pdbqt"/>
+            <output_collection name="pdbqt_outputs" type="list" count="5">
+                <element name="ligand1_docked" file="ligand1_docked_flex.pdbqt"/>
+                <element name="ligand2_docked" file="ligand2_docked_flex.pdbqt"/>
+                <!-- we check only the first 2 -->
+            </output_collection>
+        </test>
     </tests>
     <help><![CDATA[
 
@@ -245,5 +323,6 @@
     ]]></help>
     <citations>
         <citation type="doi">10.1002/jcc.21334</citation>
+        <citation type="doi">10.1021/acs.jcim.1c00203</citation>
     </citations>
 </tool>
--- a/test-data/ligand1_docked.sdf	Tue Jul 28 08:13:41 2020 -0400
+++ b/test-data/ligand1_docked.sdf	Tue Dec 21 14:18:33 2021 +0000
@@ -1,39 +1,39 @@
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   34.9430  -44.6790   75.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.9810  -45.3120   74.1360 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.8000  -45.4860   73.4300 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.5650  -45.0460   73.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.5600  -44.4150   75.1790 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.7310  -44.2300   75.8970 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.3080  -45.2470   73.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.1600  -44.5040   73.4380 C   0  0  0  0  0  3  0  0  0  0  0  0
-   28.9830  -44.6880   72.7230 C   0  0  0  0  0  3  0  0  0  0  0  0
-   28.9280  -45.6270   71.7060 C   0  0  0  0  0  3  0  0  0  0  0  0
-   30.0510  -46.3710   71.4040 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.2300  -46.1900   72.1180 C   0  0  0  0  0  3  0  0  0  0  0  0
-   36.0990  -44.4850   76.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
-   38.4420  -44.6700   76.3250 C   0  0  0  0  0  1  0  0  0  0  0  0
-   37.3130  -44.2430   75.3990 C   0  0  2  0  0  3  0  0  0  0  0  0
-   37.3440  -42.7630   75.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.7170  -42.4800   73.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
-   36.9800  -41.9400   75.8900 O   0  0  0  0  0  1  0  0  0  0  0  0
-  1  6  1  0  0  0  0
+   34.9500  -44.7140   75.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.7160  -44.3540   75.8920 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.5660  -44.5710   75.1490 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.6060  -45.1410   73.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.8610  -45.4910   73.3550 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.0220  -45.2840   74.0850 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.3530  -45.3630   73.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.3280  -46.2560   72.0130 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.1690  -46.4650   71.2770 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.0090  -45.7780   71.5970 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.0120  -44.8930   72.6570 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.1710  -44.6810   73.3950 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.1110  -44.5170   76.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
+   38.4560  -44.7090   76.2620 C   0  0  0  0  0  1  0  0  0  0  0  0
+   37.3170  -44.2630   75.3590 C   0  0  2  0  0  3  0  0  0  0  0  0
+   37.3470  -42.7770   75.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.7110  -42.4720   73.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
+   36.9910  -41.9700   75.8950 O   0  0  0  0  0  1  0  0  0  0  0  0
+  1  2  1  0  0  0  0
   1 13  1  0  0  0  0
-  2  1  2  0  0  0  0
-  3  4  2  0  0  0  0
-  3  2  1  0  0  0  0
-  4  5  1  0  0  0  0
-  5  6  2  0  0  0  0
-  7  8  1  0  0  0  0
+  3  2  2  0  0  0  0
+  4  3  1  0  0  0  0
+  5  4  2  0  0  0  0
+  5  6  1  0  0  0  0
+  6  1  2  0  0  0  0
+  7 12  1  0  0  0  0
   7  4  1  0  0  0  0
-  9  8  2  0  0  0  0
- 10  9  1  0  0  0  0
- 11 10  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12  7  2  0  0  0  0
+  8  7  2  0  0  0  0
+  9 10  2  0  0  0  0
+  9  8  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 11 12  2  0  0  0  0
  15 13  1  0  0  0  0
  15 14  1  1  0  0  0
  16 15  1  0  0  0  0
@@ -44,7 +44,11 @@
 1
 
 >  <REMARK>
- VINA RESULT:      -6.3      0.000      0.000
+ VINA RESULT:    -6.314      0.000      0.000
+ INTER + INTRA:          -8.427
+ INTER:                  -7.803
+ INTRA:                  -0.624
+ UNBOUND:                -0.636
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -60,7 +64,7 @@
 F 4
 
 >  <SCORE>
--6.3
+-6.314
 
 >  <RMSD_LB>
 0.000
@@ -70,34 +74,34 @@
 
 $$$$
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   32.0500  -45.3100   74.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.9770  -45.9810   73.3150 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.3280  -45.8550   73.6020 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.7920  -45.0680   74.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.8350  -44.4060   75.4450 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.4790  -44.5220   75.1760 C   0  0  0  0  0  3  0  0  0  0  0  0
-   36.2510  -44.9480   74.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.1130  -46.0300   74.7440 C   0  0  0  0  0  3  0  0  0  0  0  0
-   38.4720  -45.9310   75.0130 C   0  0  0  0  0  3  0  0  0  0  0  0
-   38.9980  -44.7470   75.5040 C   0  0  0  0  0  3  0  0  0  0  0  0
-   38.1650  -43.6660   75.7140 C   0  0  0  0  0  3  0  0  0  0  0  0
-   36.8040  -43.7630   75.4470 C   0  0  0  0  0  3  0  0  0  0  0  0
-   30.7000  -45.4190   73.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
-   29.0680  -44.0450   72.8440 C   0  0  0  0  0  1  0  0  0  0  0  0
-   30.2080  -45.0170   72.5830 C   0  0  2  0  0  3  0  0  0  0  0  0
-   29.7880  -46.2760   71.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.6430  -46.7120   72.0560 O   0  0  0  0  0  1  0  0  0  0  0  0
-   30.6060  -46.7740   71.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  1  0  0  0  0
-  2  3  1  0  0  0  0
-  2  1  2  0  0  0  0
-  3  4  2  0  0  0  0
+   31.3820  -45.1000   73.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.7260  -44.3660   74.7810 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.0400  -44.3810   75.2220 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.0360  -45.1170   74.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.6590  -45.8460   73.4300 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.3500  -45.8400   72.9720 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.4430  -45.1180   75.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.3100  -46.1710   74.7570 C   0  0  0  0  0  3  0  0  0  0  0  0
+   37.6200  -46.1850   75.2200 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.0890  -45.1460   76.0080 C   0  0  0  0  0  3  0  0  0  0  0  0
+   37.2480  -44.0960   76.3210 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.9370  -44.0800   75.8590 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.0870  -45.1010   73.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.2410  -43.4140   71.7600 C   0  0  0  0  0  1  0  0  0  0  0  0
+   29.8550  -44.8050   71.8060 C   0  0  2  0  0  3  0  0  0  0  0  0
+   28.9540  -45.8990   71.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.4530  -45.6950   70.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.7900  -46.9270   71.9300 O   0  0  0  0  0  1  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
   4  7  1  0  0  0  0
-  4  5  1  0  0  0  0
-  6  5  2  0  0  0  0
+  4  3  1  0  0  0  0
+  5  4  2  0  0  0  0
+  6  5  1  0  0  0  0
+  6  1  2  0  0  0  0
   7 12  1  0  0  0  0
   8  7  2  0  0  0  0
   8  9  1  0  0  0  0
@@ -107,15 +111,19 @@
  13  1  1  0  0  0  0
  15 14  1  1  0  0  0
  15 13  1  0  0  0  0
- 16 17  1  0  0  0  0
  16 15  1  0  0  0  0
- 18 16  2  0  0  0  0
+ 16 18  1  0  0  0  0
+ 17 16  2  0  0  0  0
 M  END
 >  <MODEL>
 2
 
 >  <REMARK>
- VINA RESULT:      -5.8      3.237      7.165
+ VINA RESULT:    -5.762      3.621      7.123
+ INTER + INTRA:          -7.746
+ INTER:                  -7.084
+ INTRA:                  -0.662
+ UNBOUND:                -0.636
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -131,62 +139,66 @@
 F 4
 
 >  <SCORE>
--5.8
+-5.762
 
 >  <RMSD_LB>
-3.237
+3.621
 
 >  <RMSD_UB>
-7.165
+7.123
 
 $$$$
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   31.4470  -45.1280   73.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.4190  -45.8820   73.0110 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.7210  -45.8640   73.4870 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.0930  -45.1050   74.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.0930  -44.3560   75.2400 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.7850  -44.3650   74.7800 C   0  0  0  0  0  3  0  0  0  0  0  0
-   35.5020  -45.1010   75.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.9820  -44.0510   75.8860 C   0  0  0  0  0  3  0  0  0  0  0  0
-   37.2950  -44.0350   76.3430 C   0  0  0  0  0  3  0  0  0  0  0  0
-   38.1580  -45.0670   76.0130 C   0  0  0  0  0  3  0  0  0  0  0  0
-   37.7030  -46.1140   75.2350 C   0  0  0  0  0  3  0  0  0  0  0  0
-   36.3900  -46.1320   74.7760 C   0  0  0  0  0  3  0  0  0  0  0  0
-   30.1430  -45.1290   73.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
-   29.2510  -43.3800   71.9090 C   0  0  0  0  0  1  0  0  0  0  0  0
-   29.8790  -44.7650   71.8710 C   0  0  2  0  0  3  0  0  0  0  0  0
-   28.9750  -45.8380   71.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.4260  -45.5710   70.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
-   28.8580  -46.9120   71.8930 O   0  0  0  0  0  1  0  0  0  0  0  0
+   35.4940  -45.0800   75.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.0820  -45.5870   74.0710 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.7600  -45.4300   73.6850 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.8200  -44.7790   74.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.2650  -44.2810   75.7290 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.5850  -44.4260   76.1300 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.4020  -44.6250   74.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.9290  -45.2870   72.9220 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.6120  -45.1450   72.5010 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.7420  -44.3310   73.2070 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.1890  -43.6700   74.3340 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.5060  -43.8090   74.7560 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.8030  -45.2130   75.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
+   38.5040  -46.3640   74.5470 C   0  0  0  0  0  1  0  0  0  0  0  0
+   37.8420  -45.0110   74.7620 C   0  0  2  0  0  3  0  0  0  0  0  0
+   38.7800  -43.9460   75.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
+   39.8370  -44.3440   75.8480 O   0  0  0  0  0  1  0  0  0  0  0  0
+   38.4380  -42.7520   75.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1 13  1  0  0  0  0
   1  6  1  0  0  0  0
-  2  3  1  0  0  0  0
   2  1  2  0  0  0  0
+  3  2  1  0  0  0  0
   3  4  2  0  0  0  0
-  4  7  1  0  0  0  0
   4  5  1  0  0  0  0
-  6  5  2  0  0  0  0
-  7  8  1  0  0  0  0
-  8  9  2  0  0  0  0
- 10  9  1  0  0  0  0
- 11 10  2  0  0  0  0
- 12  7  2  0  0  0  0
- 12 11  1  0  0  0  0
- 13  1  1  0  0  0  0
+  5  6  2  0  0  0  0
+  7  4  1  0  0  0  0
+  7 12  1  0  0  0  0
+  8  7  2  0  0  0  0
+  9  8  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 11 12  2  0  0  0  0
  15 14  1  1  0  0  0
+ 15 16  1  0  0  0  0
  15 13  1  0  0  0  0
- 16 15  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 16  2  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 3
 
 >  <REMARK>
- VINA RESULT:      -5.8      3.605      7.128
+ VINA RESULT:    -5.667      1.386      1.972
+ INTER + INTRA:          -7.628
+ INTER:                  -7.070
+ INTRA:                  -0.559
+ UNBOUND:                -0.636
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -202,44 +214,44 @@
 F 4
 
 >  <SCORE>
--5.8
+-5.667
 
 >  <RMSD_LB>
-3.605
+1.386
 
 >  <RMSD_UB>
-7.128
+1.972
 
 $$$$
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   34.0470  -41.9620   78.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.0270  -42.8940   78.6480 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.8040  -43.7600   77.5880 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.6180  -43.7290   76.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.6510  -42.7810   77.2000 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.8580  -41.9050   78.2550 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.4020  -44.6730   75.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.1840  -45.3420   75.5520 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.9750  -46.2280   74.5030 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.9850  -46.4700   73.5870 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.1960  -45.8190   73.7190 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.4080  -44.9330   74.7690 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.2400  -41.0830   80.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
-   35.8990  -39.5050   79.4490 C   0  0  0  0  0  1  0  0  0  0  0  0
-   34.4180  -39.7020   79.7310 C   0  0  2  0  0  3  0  0  0  0  0  0
-   33.9040  -38.9060   80.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.6660  -38.8080   81.9090 O   0  0  0  0  0  1  0  0  0  0  0  0
-   32.7710  -38.3940   80.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
+   34.1150  -41.9600   78.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.9040  -41.9440   78.2850 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.7150  -42.8210   77.2280 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.7090  -43.7240   76.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9170  -43.7150   77.5350 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.1230  -42.8470   78.5960 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.4810  -44.6570   75.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.2430  -45.2820   75.5050 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.0220  -46.1570   74.4490 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.0400  -46.4320   73.5510 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.2700  -45.8250   73.7080 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.4940  -44.9500   74.7640 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.3330  -41.1050   80.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
+   36.0140  -39.5840   79.3730 C   0  0  0  0  0  1  0  0  0  0  0  0
+   34.5510  -39.7250   79.7620 C   0  0  2  0  0  3  0  0  0  0  0  0
+   34.1650  -38.9440   81.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.0370  -38.8230   81.8960 O   0  0  0  0  0  1  0  0  0  0  0  0
+   33.0150  -38.4660   81.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   1 13  1  0  0  0  0
-  2  1  1  0  0  0  0
-  3  2  2  0  0  0  0
-  4  5  2  0  0  0  0
-  4  3  1  0  0  0  0
-  5  6  1  0  0  0  0
-  6  1  2  0  0  0  0
+  2  1  2  0  0  0  0
+  3  2  1  0  0  0  0
+  4  3  2  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  6  1  1  0  0  0  0
   7  4  1  0  0  0  0
   8  7  1  0  0  0  0
   9  8  2  0  0  0  0
@@ -250,14 +262,18 @@
  15 14  1  1  0  0  0
  15 13  1  0  0  0  0
  15 16  1  0  0  0  0
+ 16 18  2  0  0  0  0
  16 17  1  0  0  0  0
- 18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 4
 
 >  <REMARK>
- VINA RESULT:      -5.7      4.132      5.378
+ VINA RESULT:    -5.658      4.140      5.435
+ INTER + INTRA:          -7.618
+ INTER:                  -7.098
+ INTRA:                  -0.519
+ UNBOUND:                -0.636
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -273,62 +289,66 @@
 F 4
 
 >  <SCORE>
--5.7
+-5.658
 
 >  <RMSD_LB>
-4.132
+4.140
 
 >  <RMSD_UB>
-5.378
+5.435
 
 $$$$
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   35.1110  -44.9490   75.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.3340  -44.3260   76.1500 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.9820  -44.1290   75.9120 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.3710  -44.5360   74.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.1790  -45.1590   73.7570 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.5320  -45.3670   73.9790 C   0  0  0  0  0  3  0  0  0  0  0  0
-   30.9150  -44.3100   74.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.3330  -44.6040   73.2480 C   0  0  0  0  0  3  0  0  0  0  0  0
-   28.9790  -44.3920   73.0200 C   0  0  0  0  0  3  0  0  0  0  0  0
-   28.1780  -43.8730   74.0240 C   0  0  0  0  0  3  0  0  0  0  0  0
-   28.7330  -43.5780   75.2540 C   0  0  0  0  0  3  0  0  0  0  0  0
-   30.0870  -43.7890   75.4850 C   0  0  0  0  0  3  0  0  0  0  0  0
-   36.4550  -45.1650   75.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
-   38.4810  -45.7510   74.3210 C   0  0  0  0  0  1  0  0  0  0  0  0
-   37.3810  -44.7040   74.4070 C   0  0  2  0  0  3  0  0  0  0  0  0
-   37.8700  -43.3270   74.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   38.9280  -43.2880   75.5070 O   0  0  0  0  0  1  0  0  0  0  0  0
-   37.1950  -42.3360   74.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
+   33.7650  -41.7160   79.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.6070  -41.7930   78.4490 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.5640  -42.6720   77.3780 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.6560  -43.4850   77.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.8070  -43.3840   77.8320 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.8670  -42.5130   78.9090 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.5850  -44.4210   75.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.7270  -44.7200   75.1310 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.6700  -45.5860   74.0450 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.4660  -46.1650   73.6810 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.3270  -45.8840   74.4090 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.3800  -45.0180   75.4950 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.8380  -40.8580   80.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
+   33.3020  -38.5660   80.1140 C   0  0  0  0  0  1  0  0  0  0  0  0
+   32.7750  -39.9370   80.5080 C   0  0  2  0  0  3  0  0  0  0  0  0
+   32.3580  -40.0440   81.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.1660  -40.3260   82.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   33.2350  -39.8600   82.8390 O   0  0  0  0  0  1  0  0  0  0  0  0
   1 13  1  0  0  0  0
-  1  2  1  0  0  0  0
-  3  2  2  0  0  0  0
-  4  3  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  4  2  0  0  0  0
-  6  1  2  0  0  0  0
+  2  1  2  0  0  0  0
+  3  2  1  0  0  0  0
+  4  3  2  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  6  1  1  0  0  0  0
   7  4  1  0  0  0  0
-  7 12  1  0  0  0  0
   8  7  2  0  0  0  0
   9  8  1  0  0  0  0
-  9 10  2  0  0  0  0
+ 10  9  2  0  0  0  0
  10 11  1  0  0  0  0
  11 12  2  0  0  0  0
+ 12  7  1  0  0  0  0
+ 13 15  1  0  0  0  0
  15 14  1  1  0  0  0
  15 16  1  0  0  0  0
- 15 13  1  0  0  0  0
- 16 17  1  0  0  0  0
- 18 16  2  0  0  0  0
+ 16 17  2  0  0  0  0
+ 16 18  1  0  0  0  0
 M  END
 >  <MODEL>
 5
 
 >  <REMARK>
- VINA RESULT:      -5.7      1.315      2.281
+ VINA RESULT:    -5.318      4.637      6.142
+ INTER + INTRA:          -7.197
+ INTER:                  -6.585
+ INTRA:                  -0.612
+ UNBOUND:                -0.636
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -344,53 +364,53 @@
 F 4
 
 >  <SCORE>
--5.7
+-5.318
 
 >  <RMSD_LB>
-1.315
+4.637
 
 >  <RMSD_UB>
-2.281
+6.142
 
 $$$$
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   35.8460  -45.0340   75.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.6920  -45.6730   74.4190 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.4450  -45.6830   73.8140 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.3280  -45.0720   74.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.5150  -44.4400   75.6400 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.7560  -44.4170   76.2580 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.9960  -45.0990   73.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.7080  -46.0500   72.7500 C   0  0  0  0  0  3  0  0  0  0  0  0
-   30.4730  -46.0800   72.1140 C   0  0  0  0  0  3  0  0  0  0  0  0
-   29.5000  -45.1510   72.4440 C   0  0  0  0  0  3  0  0  0  0  0  0
-   29.7640  -44.2030   73.4140 C   0  0  0  0  0  3  0  0  0  0  0  0
-   30.9990  -44.1710   74.0510 C   0  0  0  0  0  3  0  0  0  0  0  0
-   37.0740  -45.0010   76.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
-   37.3100  -43.1220   74.8630 C   0  0  0  0  0  1  0  0  0  0  0  0
-   38.0060  -43.9940   75.8950 C   0  0  2  0  0  3  0  0  0  0  0  0
-   39.2570  -44.6950   75.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   40.3510  -44.3150   75.8320 O   0  0  0  0  0  1  0  0  0  0  0  0
-   39.1030  -45.6070   74.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
+   32.1190  -44.5840   75.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.7160  -45.1780   74.2090 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.0980  -45.2840   74.1610 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.9160  -44.8060   75.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.2860  -44.2120   76.2960 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.9050  -44.1010   76.3630 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.4010  -44.9310   75.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.2260  -43.8290   75.3640 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.6090  -43.9330   75.2890 C   0  0  0  0  0  3  0  0  0  0  0  0
+   39.1980  -45.1420   74.9560 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.4010  -46.2430   74.7100 C   0  0  0  0  0  3  0  0  0  0  0  0
+   37.0170  -46.1420   74.7840 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.7490  -44.4690   75.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.5780  -42.4560   75.7900 C   0  0  0  0  0  1  0  0  0  0  0  0
+   30.1100  -43.3950   74.7180 C   0  0  2  0  0  3  0  0  0  0  0  0
+   29.0270  -43.9930   73.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.8530  -43.6360   74.0460 O   0  0  0  0  0  1  0  0  0  0  0  0
+   29.3840  -44.7820   72.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1 13  1  0  0  0  0
   1  6  1  0  0  0  0
-  1 13  1  0  0  0  0
   2  1  2  0  0  0  0
+  3  2  1  0  0  0  0
   3  4  2  0  0  0  0
-  3  2  1  0  0  0  0
   4  5  1  0  0  0  0
   5  6  2  0  0  0  0
-  7 12  1  0  0  0  0
   7  4  1  0  0  0  0
-  8  7  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9  8  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  2  0  0  0  0
- 15 14  1  6  0  0  0
+  7  8  1  0  0  0  0
+  9  8  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12  7  2  0  0  0  0
  15 13  1  0  0  0  0
+ 15 14  1  1  0  0  0
  16 17  1  0  0  0  0
  16 15  1  0  0  0  0
  18 16  2  0  0  0  0
@@ -399,7 +419,11 @@
 6
 
 >  <REMARK>
- VINA RESULT:      -5.5      1.448      2.150
+ VINA RESULT:    -5.078      3.255      7.043
+ INTER + INTRA:          -6.902
+ INTER:                  -6.258
+ INTRA:                  -0.643
+ UNBOUND:                -0.636
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -415,44 +439,44 @@
 F 4
 
 >  <SCORE>
--5.5
+-5.078
 
 >  <RMSD_LB>
-1.448
+3.255
 
 >  <RMSD_UB>
-2.150
+7.043
 
 $$$$
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   35.8220  -42.1190   77.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.9570  -40.7360   77.3540 C   0  0  0  0  0  3  0  0  0  0  0  0
-   35.3760  -40.0820   78.4290 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.6510  -40.7690   79.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.5330  -42.1580   79.2780 C   0  0  0  0  0  3  0  0  0  0  0  0
-   35.1100  -42.8300   78.2110 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.0340  -40.0410   80.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.8230  -39.3020   81.4470 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.2590  -38.6250   82.5220 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.8920  -38.6800   82.7370 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.0950  -39.4040   81.8720 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.6560  -40.0830   80.7960 C   0  0  0  0  0  3  0  0  0  0  0  0
-   36.3930  -42.8000   76.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
-   37.9830  -44.5450   76.2410 C   0  0  0  0  0  1  0  0  0  0  0  0
-   36.4980  -44.2170   76.2720 C   0  0  2  0  0  3  0  0  0  0  0  0
-   35.7090  -44.8040   75.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.2130  -45.7810   74.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
-   34.6110  -44.2830   74.8280 O   0  0  0  0  0  1  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  6  1  0  0  0  0
-  2  3  1  0  0  0  0
-  3  4  2  0  0  0  0
+   36.0150  -42.2910   77.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.3320  -42.9870   78.0050 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.8010  -42.2870   79.0780 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.9340  -40.8960   79.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.6280  -40.2240   78.1810 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.1630  -40.9080   77.0990 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.3550  -40.1660   80.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.1680  -39.4020   81.2040 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.6400  -38.7240   82.2950 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.2850  -38.8030   82.5720 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.4640  -39.5510   81.7520 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.9900  -40.2310   80.6590 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.5500  -42.9560   75.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
+   38.4120  -44.3700   76.2550 C   0  0  0  0  0  1  0  0  0  0  0  0
+   36.9030  -44.3270   76.0750 C   0  0  2  0  0  3  0  0  0  0  0  0
+   36.4060  -45.0660   74.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.5480  -46.3040   74.8220 O   0  0  0  0  0  1  0  0  0  0  0  0
+   35.8790  -44.3900   73.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  2  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
+  3  4  1  0  0  0  0
   4  7  1  0  0  0  0
-  5  4  1  0  0  0  0
-  6  5  2  0  0  0  0
+  5  4  2  0  0  0  0
+  6  5  1  0  0  0  0
   7 12  2  0  0  0  0
   7  8  1  0  0  0  0
   8  9  2  0  0  0  0
@@ -463,14 +487,18 @@
  13  1  1  0  0  0  0
  15 14  1  6  0  0  0
  16 15  1  0  0  0  0
- 17 16  2  0  0  0  0
- 18 16  1  0  0  0  0
+ 17 16  1  0  0  0  0
+ 18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 7
 
 >  <REMARK>
- VINA RESULT:      -5.2      5.042      7.639
+ VINA RESULT:    -5.061      4.931      7.619
+ INTER + INTRA:          -6.880
+ INTER:                  -6.253
+ INTRA:                  -0.628
+ UNBOUND:                -0.636
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -486,62 +514,66 @@
 F 4
 
 >  <SCORE>
--5.2
+-5.061
 
 >  <RMSD_LB>
-5.042
+4.931
 
 >  <RMSD_UB>
-7.639
+7.619
 
 $$$$
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   33.9370  -44.1400   76.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.9940  -43.6930   77.4190 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.8080  -42.5880   78.2350 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.5870  -41.9000   78.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.5440  -42.3730   77.4820 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.7100  -43.4790   76.6620 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.4140  -40.7120   79.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.4640  -40.2590   79.9780 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.3110  -39.1570   80.8110 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.0990  -38.4880   80.8610 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.0490  -38.9180   80.0730 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.1990  -40.0210   79.2400 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.0870  -45.2390   75.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
-   33.6280  -46.0800   73.6550 C   0  0  0  0  0  1  0  0  0  0  0  0
-   34.4040  -45.0340   74.4410 C   0  0  2  0  0  3  0  0  0  0  0  0
-   35.9180  -45.1470   74.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.4550  -46.1740   74.7550 O   0  0  0  0  0  1  0  0  0  0  0  0
-   36.5160  -44.2200   73.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  2  0  0  0  0
-  1  2  1  0  0  0  0
-  2  3  2  0  0  0  0
-  3  4  1  0  0  0  0
+   36.7630  -45.1070   75.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.6520  -45.4370   74.2890 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.3910  -45.0610   74.7250 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.1980  -44.3610   75.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.3350  -44.0450   76.6790 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.6050  -44.4100   76.2570 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.8290  -43.9700   76.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.6360  -42.8510   77.1890 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.3660  -42.4820   77.6170 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.2620  -43.2320   77.2440 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.4320  -44.3400   76.4380 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.7010  -44.7120   76.0090 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.0310  -45.4600   74.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
+   39.3940  -43.7420   75.5250 C   0  0  0  0  0  1  0  0  0  0  0  0
+   38.9320  -44.4330   74.2520 C   0  0  2  0  0  3  0  0  0  0  0  0
+   38.1890  -43.5170   73.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.9770  -43.9590   72.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
+   37.8280  -42.4000   73.7050 O   0  0  0  0  0  1  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  2  3  1  0  0  0  0
+  2  1  2  0  0  0  0
+  3  4  2  0  0  0  0
   4  7  1  0  0  0  0
-  5  4  2  0  0  0  0
-  6  5  1  0  0  0  0
-  7 12  2  0  0  0  0
+  4  5  1  0  0  0  0
+  6  5  2  0  0  0  0
   7  8  1  0  0  0  0
   8  9  2  0  0  0  0
-  9 10  1  0  0  0  0
+ 10  9  1  0  0  0  0
  11 10  2  0  0  0  0
+ 12  7  2  0  0  0  0
  12 11  1  0  0  0  0
  13  1  1  0  0  0  0
- 15 14  1  6  0  0  0
  15 13  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 16 18  1  0  0  0  0
  16 15  1  0  0  0  0
- 16 17  1  0  0  0  0
- 18 16  2  0  0  0  0
+ 17 16  2  0  0  0  0
 M  END
 >  <MODEL>
 8
 
 >  <REMARK>
- VINA RESULT:      -5.1      4.047      6.722
+ VINA RESULT:    -4.610      2.766      3.739
+ INTER + INTRA:          -6.324
+ INTER:                  -6.577
+ INTRA:                   0.253
+ UNBOUND:                -0.636
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -557,62 +589,66 @@
 F 4
 
 >  <SCORE>
--5.1
+-4.610
 
 >  <RMSD_LB>
-4.047
+2.766
 
 >  <RMSD_UB>
-6.722
+3.739
 
 $$$$
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   34.7830  -43.5140   77.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.4850  -42.9340   78.5520 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.8800  -41.9340   79.2970 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.5800  -41.4840   79.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.9010  -42.0860   77.9530 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.4900  -43.0900   77.1990 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.9520  -40.4040   79.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.6620  -39.9490   79.5500 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.0700  -38.9400   80.3000 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.7620  -38.3580   81.3500 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.0380  -38.7940   81.6500 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.6320  -39.8030   80.9010 C   0  0  0  0  0  3  0  0  0  0  0  0
-   35.3540  -44.5150   76.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
-   35.8330  -45.5620   74.6810 C   0  0  0  0  0  1  0  0  0  0  0  0
-   35.7350  -44.2270   75.4010 C   0  0  2  0  0  3  0  0  0  0  0  0
-   37.0480  -43.4510   75.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.0400  -42.2980   74.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
-   38.0320  -44.0110   75.9720 O   0  0  0  0  0  1  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  2  3  2  0  0  0  0
-  4  3  1  0  0  0  0
-  4  7  1  0  0  0  0
-  5  4  2  0  0  0  0
-  6  1  2  0  0  0  0
-  6  5  1  0  0  0  0
-  7 12  1  0  0  0  0
+   31.3630  -44.6700   73.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.6520  -45.8770   72.5020 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.9320  -46.2380   71.3740 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.9170  -45.4260   70.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.6500  -44.2180   71.5060 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.3620  -43.8390   72.6340 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.1570  -45.8380   69.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.1900  -45.0630   68.4690 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.4800  -45.4350   67.3340 C   0  0  0  0  0  3  0  0  0  0  0  0
+   27.7140  -46.5890   67.3410 C   0  0  0  0  0  3  0  0  0  0  0  0
+   27.6690  -47.3700   68.4800 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.3770  -47.0000   69.6170 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.0640  -44.2780   74.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
+   32.2260  -45.4420   76.3020 C   0  0  0  0  0  1  0  0  0  0  0  0
+   32.8600  -45.2420   74.9340 C   0  0  2  0  0  3  0  0  0  0  0  0
+   34.2880  -44.7070   74.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.6160  -44.0700   76.0050 O   0  0  0  0  0  1  0  0  0  0  0  0
+   35.0350  -44.9550   74.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1 13  1  0  0  0  0
+  2  1  2  0  0  0  0
+  3  2  1  0  0  0  0
+  4  3  2  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  6  1  1  0  0  0  0
+  7  4  1  0  0  0  0
   8  7  2  0  0  0  0
-  8  9  1  0  0  0  0
   9 10  2  0  0  0  0
+  9  8  1  0  0  0  0
  10 11  1  0  0  0  0
- 12 11  2  0  0  0  0
- 13  1  1  0  0  0  0
- 15 14  1  6  0  0  0
+ 11 12  2  0  0  0  0
+ 12  7  1  0  0  0  0
+ 13 15  1  0  0  0  0
  15 16  1  0  0  0  0
- 15 13  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 16  2  0  0  0  0
+ 15 14  1  1  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 9
 
 >  <REMARK>
- VINA RESULT:      -5.0      4.531      6.799
+ VINA RESULT:    -4.515      2.478      4.537
+ INTER + INTRA:          -6.207
+ INTER:                  -5.570
+ INTRA:                  -0.636
+ UNBOUND:                -0.636
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -628,12 +664,12 @@
 F 4
 
 >  <SCORE>
--5.0
+-4.515
 
 >  <RMSD_LB>
-4.531
+2.478
 
 >  <RMSD_UB>
-6.799
+4.537
 
 $$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ligand1_docked_flex.pdbqt	Tue Dec 21 14:18:33 2021 +0000
@@ -0,0 +1,567 @@
+MODEL 1
+REMARK VINA RESULT:    -9.488      0.000      0.000
+REMARK INTER + INTRA:         -13.271
+REMARK INTER:                 -11.622
+REMARK INTRA:                  -1.650
+REMARK UNBOUND:                -1.564
+REMARK  Name = 
+REMARK  5 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_8
+REMARK    2  A    between atoms: C_2  and  C_13
+REMARK    3  A    between atoms: C_8  and  C_9
+REMARK    4  A    between atoms: C_8  and  O_18
+REMARK    5  A    between atoms: C_10  and  O_18
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      16.180  56.319  12.922  0.00  0.00    +0.000 A 
+ATOM      2  C   UNL     1      16.341  57.632  13.357  0.00  0.00    +0.000 A 
+ATOM      3  C   UNL     1      15.267  58.505  13.283  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      14.020  58.108  12.778  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      13.890  56.782  12.347  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      14.953  55.893  12.416  0.00  0.00    +0.000 A 
+ENDROOT
+BRANCH   4   7
+ATOM      7  C   UNL     1      12.880  59.068  12.707  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      11.894  58.937  11.725  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      10.832  59.830  11.647  0.00  0.00    +0.000 A 
+ATOM     10  C   UNL     1      10.738  60.879  12.547  0.00  0.00    +0.000 A 
+ATOM     11  C   UNL     1      11.701  61.025  13.525  0.00  0.00    +0.000 A 
+ATOM     12  C   UNL     1      12.765  60.134  13.606  0.00  0.00    +0.000 A 
+ENDBRANCH   4   7
+BRANCH   1  13
+ATOM     13  O   UNL     1      17.226  55.424  12.988  0.00  0.00    +0.000 OA
+BRANCH  13  15
+ATOM     14  C   UNL     1      17.571  53.682  14.543  0.00  0.00    +0.000 C 
+ATOM     15  C   UNL     1      16.937  54.049  13.211  0.00  0.00    +0.000 C 
+BRANCH  15  16
+ATOM     16  C   UNL     1      17.488  53.263  12.025  0.00  0.00    +0.000 C 
+ATOM     17  O   UNL     1      17.133  53.631  10.889  0.00  0.00    +0.000 OA
+ATOM     18  O   UNL     1      18.267  52.319  12.267  0.00  0.00    +0.000 OA
+ENDBRANCH  15  16
+ENDBRANCH  13  15
+ENDBRANCH   1  13
+TORSDOF 4
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.686  51.713  10.412  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.563  53.776   9.546  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      14.634  54.137   8.791  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 2
+REMARK VINA RESULT:    -8.686      3.038      6.782
+REMARK INTER + INTRA:         -12.281
+REMARK INTER:                 -10.844
+REMARK INTRA:                  -1.437
+REMARK UNBOUND:                -1.564
+REMARK  Name = 
+REMARK  5 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_8
+REMARK    2  A    between atoms: C_2  and  C_13
+REMARK    3  A    between atoms: C_8  and  C_9
+REMARK    4  A    between atoms: C_8  and  O_18
+REMARK    5  A    between atoms: C_10  and  O_18
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      13.712  58.842  13.234  0.00  0.00    +0.000 A 
+ATOM      2  C   UNL     1      15.096  58.815  13.384  0.00  0.00    +0.000 A 
+ATOM      3  C   UNL     1      15.775  57.625  13.173  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      15.110  56.443  12.815  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      13.718  56.502  12.673  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      13.022  57.684  12.877  0.00  0.00    +0.000 A 
+ENDROOT
+BRANCH   4   7
+ATOM      7  C   UNL     1      15.865  55.175  12.595  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      16.916  55.118  11.675  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      17.621  53.940  11.458  0.00  0.00    +0.000 A 
+ATOM     10  C   UNL     1      17.283  52.790  12.153  0.00  0.00    +0.000 A 
+ATOM     11  C   UNL     1      16.249  52.826  13.067  0.00  0.00    +0.000 A 
+ATOM     12  C   UNL     1      15.541  54.002  13.286  0.00  0.00    +0.000 A 
+ENDBRANCH   4   7
+BRANCH   1  13
+ATOM     13  O   UNL     1      13.007  60.010  13.430  0.00  0.00    +0.000 OA
+BRANCH  13  15
+ATOM     14  C   UNL     1      12.608  62.154  12.528  0.00  0.00    +0.000 C 
+ATOM     15  C   UNL     1      12.433  60.660  12.303  0.00  0.00    +0.000 C 
+BRANCH  15  16
+ATOM     16  C   UNL     1      10.976  60.215  12.205  0.00  0.00    +0.000 C 
+ATOM     17  O   UNL     1      10.667  59.509  11.226  0.00  0.00    +0.000 OA
+ATOM     18  O   UNL     1      10.199  60.571  13.113  0.00  0.00    +0.000 OA
+ENDBRANCH  15  16
+ENDBRANCH  13  15
+ENDBRANCH   1  13
+TORSDOF 4
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.691  51.713  10.411  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.560  53.780   9.546  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      14.552  54.241   8.844  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 3
+REMARK VINA RESULT:    -8.632      3.039      6.858
+REMARK INTER + INTRA:         -12.215
+REMARK INTER:                 -10.896
+REMARK INTRA:                  -1.319
+REMARK UNBOUND:                -1.564
+REMARK  Name = 
+REMARK  5 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_8
+REMARK    2  A    between atoms: C_2  and  C_13
+REMARK    3  A    between atoms: C_8  and  C_9
+REMARK    4  A    between atoms: C_8  and  O_18
+REMARK    5  A    between atoms: C_10  and  O_18
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      13.762  58.871  13.155  0.00  0.00    +0.000 A 
+ATOM      2  C   UNL     1      13.027  57.745  12.791  0.00  0.00    +0.000 A 
+ATOM      3  C   UNL     1      13.683  56.535  12.626  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      15.068  56.408  12.810  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      15.779  57.559  13.174  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      15.140  58.777  13.347  0.00  0.00    +0.000 A 
+ENDROOT
+BRANCH   4   7
+ATOM      7  C   UNL     1      15.749  55.094  12.624  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      15.331  53.964  13.334  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      15.963  52.737  13.173  0.00  0.00    +0.000 A 
+ATOM     10  C   UNL     1      17.034  52.617  12.302  0.00  0.00    +0.000 A 
+ATOM     11  C   UNL     1      17.462  53.720  11.591  0.00  0.00    +0.000 A 
+ATOM     12  C   UNL     1      16.832  54.949  11.751  0.00  0.00    +0.000 A 
+ENDBRANCH   4   7
+BRANCH   1  13
+ATOM     13  O   UNL     1      13.140  60.087  13.333  0.00  0.00    +0.000 OA
+BRANCH  13  15
+ATOM     14  C   UNL     1      12.688  62.199  12.379  0.00  0.00    +0.000 C 
+ATOM     15  C   UNL     1      12.500  60.698  12.219  0.00  0.00    +0.000 C 
+BRANCH  15  16
+ATOM     16  C   UNL     1      11.041  60.253  12.223  0.00  0.00    +0.000 C 
+ATOM     17  O   UNL     1      10.675  59.511  11.290  0.00  0.00    +0.000 OA
+ATOM     18  O   UNL     1      10.318  60.642  13.161  0.00  0.00    +0.000 OA
+ENDBRANCH  15  16
+ENDBRANCH  13  15
+ENDBRANCH   1  13
+TORSDOF 4
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.699  51.713  10.408  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.555  53.786   9.545  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      14.821  53.907  10.333  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 4
+REMARK VINA RESULT:    -6.697      6.262      8.774
+REMARK INTER + INTRA:          -9.828
+REMARK INTER:                  -8.140
+REMARK INTRA:                  -1.688
+REMARK UNBOUND:                -1.564
+REMARK  Name = 
+REMARK  5 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_8
+REMARK    2  A    between atoms: C_2  and  C_13
+REMARK    3  A    between atoms: C_8  and  C_9
+REMARK    4  A    between atoms: C_8  and  O_18
+REMARK    5  A    between atoms: C_10  and  O_18
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      15.045  48.560  17.649  0.00  0.00    +0.000 A 
+ATOM      2  C   UNL     1      16.315  48.960  17.239  0.00  0.00    +0.000 A 
+ATOM      3  C   UNL     1      16.436  50.013  16.346  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      15.317  50.688  15.836  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      14.054  50.260  16.266  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      13.913  49.211  17.162  0.00  0.00    +0.000 A 
+ENDROOT
+BRANCH   4   7
+ATOM      7  C   UNL     1      15.474  51.817  14.873  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      14.511  52.827  14.791  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      14.645  53.879  13.893  0.00  0.00    +0.000 A 
+ATOM     10  C   UNL     1      15.744  53.939  13.052  0.00  0.00    +0.000 A 
+ATOM     11  C   UNL     1      16.707  52.952  13.119  0.00  0.00    +0.000 A 
+ATOM     12  C   UNL     1      16.576  51.898  14.015  0.00  0.00    +0.000 A 
+ENDBRANCH   4   7
+BRANCH   1  13
+ATOM     13  O   UNL     1      14.891  47.521  18.541  0.00  0.00    +0.000 OA
+BRANCH  13  15
+ATOM     14  C   UNL     1      15.281  47.659  20.865  0.00  0.00    +0.000 C 
+ATOM     15  C   UNL     1      14.227  47.772  19.775  0.00  0.00    +0.000 C 
+BRANCH  15  16
+ATOM     16  C   UNL     1      13.093  46.760  19.903  0.00  0.00    +0.000 C 
+ATOM     17  O   UNL     1      11.971  47.114  19.492  0.00  0.00    +0.000 OA
+ATOM     18  O   UNL     1      13.363  45.645  20.392  0.00  0.00    +0.000 OA
+ENDBRANCH  15  16
+ENDBRANCH  13  15
+ENDBRANCH   1  13
+TORSDOF 4
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.627  51.712  10.426  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.598  53.729   9.551  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      14.719  54.044  10.320  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 5
+REMARK VINA RESULT:    -6.680      3.113      4.658
+REMARK INTER + INTRA:          -9.807
+REMARK INTER:                  -8.214
+REMARK INTRA:                  -1.593
+REMARK UNBOUND:                -1.564
+REMARK  Name = 
+REMARK  5 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_8
+REMARK    2  A    between atoms: C_2  and  C_13
+REMARK    3  A    between atoms: C_8  and  C_9
+REMARK    4  A    between atoms: C_8  and  O_18
+REMARK    5  A    between atoms: C_10  and  O_18
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      15.750  52.139  14.404  0.00  0.00    +0.000 A 
+ATOM      2  C   UNL     1      14.456  52.482  14.019  0.00  0.00    +0.000 A 
+ATOM      3  C   UNL     1      14.194  53.782  13.615  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      15.192  54.767  13.584  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      16.482  54.391  13.979  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      16.764  53.095  14.383  0.00  0.00    +0.000 A 
+ENDROOT
+BRANCH   4   7
+ATOM      7  C   UNL     1      14.883  56.159  13.147  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      15.855  57.162  13.210  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      15.575  58.463  12.811  0.00  0.00    +0.000 A 
+ATOM     10  C   UNL     1      14.312  58.791  12.346  0.00  0.00    +0.000 A 
+ATOM     11  C   UNL     1      13.338  57.815  12.274  0.00  0.00    +0.000 A 
+ATOM     12  C   UNL     1      13.614  56.512  12.674  0.00  0.00    +0.000 A 
+ENDBRANCH   4   7
+BRANCH   1  13
+ATOM     13  O   UNL     1      16.045  50.855  14.806  0.00  0.00    +0.000 OA
+BRANCH  13  15
+ATOM     14  C   UNL     1      17.071  49.661  16.566  0.00  0.00    +0.000 C 
+ATOM     15  C   UNL     1      15.870  50.508  16.175  0.00  0.00    +0.000 C 
+BRANCH  15  16
+ATOM     16  C   UNL     1      14.533  49.782  16.300  0.00  0.00    +0.000 C 
+ATOM     17  O   UNL     1      13.956  49.849  17.403  0.00  0.00    +0.000 OA
+ATOM     18  O   UNL     1      14.100  49.188  15.293  0.00  0.00    +0.000 OA
+ENDBRANCH  15  16
+ENDBRANCH  13  15
+ENDBRANCH   1  13
+TORSDOF 4
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.640  51.712  10.423  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.590  53.739   9.550  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      15.170  53.418  10.066  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 6
+REMARK VINA RESULT:    -6.663      3.560      7.618
+REMARK INTER + INTRA:          -9.786
+REMARK INTER:                  -8.172
+REMARK INTRA:                  -1.614
+REMARK UNBOUND:                -1.564
+REMARK  Name = 
+REMARK  5 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_8
+REMARK    2  A    between atoms: C_2  and  C_13
+REMARK    3  A    between atoms: C_8  and  C_9
+REMARK    4  A    between atoms: C_8  and  O_18
+REMARK    5  A    between atoms: C_10  and  O_18
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      15.120  53.484  13.299  0.00  0.00    +0.000 A 
+ATOM      2  C   UNL     1      14.427  53.540  14.506  0.00  0.00    +0.000 A 
+ATOM      3  C   UNL     1      14.559  52.497  15.410  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      15.367  51.382  15.145  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      16.050  51.355  13.922  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      15.933  52.390  13.008  0.00  0.00    +0.000 A 
+ENDROOT
+BRANCH   4   7
+ATOM      7  C   UNL     1      15.491  50.272  16.134  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      14.355  49.705  16.720  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      14.459  48.676  17.647  0.00  0.00    +0.000 A 
+ATOM     10  C   UNL     1      15.706  48.195  18.014  0.00  0.00    +0.000 A 
+ATOM     11  C   UNL     1      16.840  48.740  17.446  0.00  0.00    +0.000 A 
+ATOM     12  C   UNL     1      16.739  49.771  16.519  0.00  0.00    +0.000 A 
+ENDBRANCH   4   7
+BRANCH   1  13
+ATOM     13  O   UNL     1      15.015  54.507  12.382  0.00  0.00    +0.000 OA
+BRANCH  13  15
+ATOM     14  C   UNL     1      14.930  56.852  12.118  0.00  0.00    +0.000 C 
+ATOM     15  C   UNL     1      15.789  55.685  12.579  0.00  0.00    +0.000 C 
+BRANCH  15  16
+ATOM     16  C   UNL     1      17.086  55.522  11.792  0.00  0.00    +0.000 C 
+ATOM     17  O   UNL     1      18.142  55.459  12.451  0.00  0.00    +0.000 OA
+ATOM     18  O   UNL     1      17.005  55.447  10.550  0.00  0.00    +0.000 OA
+ENDBRANCH  15  16
+ENDBRANCH  13  15
+ENDBRANCH   1  13
+TORSDOF 4
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.437  51.727  10.468  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.698  53.566   9.571  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      14.593  54.361   9.819  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 7
+REMARK VINA RESULT:    -6.646      3.361      7.397
+REMARK INTER + INTRA:          -9.765
+REMARK INTER:                  -8.730
+REMARK INTRA:                  -1.035
+REMARK UNBOUND:                -1.564
+REMARK  Name = 
+REMARK  5 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_8
+REMARK    2  A    between atoms: C_2  and  C_13
+REMARK    3  A    between atoms: C_8  and  C_9
+REMARK    4  A    between atoms: C_8  and  O_18
+REMARK    5  A    between atoms: C_10  and  O_18
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      15.583  53.968  12.922  0.00  0.00    +0.000 A 
+ATOM      2  C   UNL     1      14.623  53.960  13.931  0.00  0.00    +0.000 A 
+ATOM      3  C   UNL     1      14.588  52.898  14.822  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      15.487  51.826  14.736  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      16.439  51.862  13.709  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      16.492  52.917  12.811  0.00  0.00    +0.000 A 
+ENDROOT
+BRANCH   4   7
+ATOM      7  C   UNL     1      15.427  50.694  15.706  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      16.597  50.094  16.180  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      16.552  49.035  17.079  0.00  0.00    +0.000 A 
+ATOM     10  C   UNL     1      15.331  48.548  17.517  0.00  0.00    +0.000 A 
+ATOM     11  C   UNL     1      14.163  49.127  17.061  0.00  0.00    +0.000 A 
+ATOM     12  C   UNL     1      14.205  50.186  16.161  0.00  0.00    +0.000 A 
+ENDBRANCH   4   7
+BRANCH   1  13
+ATOM     13  O   UNL     1      15.649  55.011  12.024  0.00  0.00    +0.000 OA
+BRANCH  13  15
+ATOM     14  C   UNL     1      17.436  55.678  13.415  0.00  0.00    +0.000 C 
+ATOM     15  C   UNL     1      16.461  56.135  12.341  0.00  0.00    +0.000 C 
+BRANCH  15  16
+ATOM     16  C   UNL     1      15.536  57.264  12.784  0.00  0.00    +0.000 C 
+ATOM     17  O   UNL     1      14.355  57.214  12.390  0.00  0.00    +0.000 OA
+ATOM     18  O   UNL     1      16.013  58.149  13.522  0.00  0.00    +0.000 OA
+ENDBRANCH  15  16
+ENDBRANCH  13  15
+ENDBRANCH   1  13
+TORSDOF 4
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.592  51.712  10.434  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.618  53.699   9.554  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      14.608  54.217   8.892  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 8
+REMARK VINA RESULT:    -6.566      7.777     12.519
+REMARK INTER + INTRA:          -9.666
+REMARK INTER:                  -8.075
+REMARK INTRA:                  -1.591
+REMARK UNBOUND:                -1.564
+REMARK  Name = 
+REMARK  5 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_8
+REMARK    2  A    between atoms: C_2  and  C_13
+REMARK    3  A    between atoms: C_8  and  C_9
+REMARK    4  A    between atoms: C_8  and  O_18
+REMARK    5  A    between atoms: C_10  and  O_18
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      15.695  47.302  18.599  0.00  0.00    +0.000 A 
+ATOM      2  C   UNL     1      16.424  47.247  17.413  0.00  0.00    +0.000 A 
+ATOM      3  C   UNL     1      17.805  47.144  17.474  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      18.494  47.099  18.695  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      17.733  47.159  19.869  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      16.350  47.258  19.828  0.00  0.00    +0.000 A 
+ENDROOT
+BRANCH   4   7
+ATOM      7  C   UNL     1      19.982  46.991  18.732  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      20.782  48.135  18.803  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      22.168  48.046  18.832  0.00  0.00    +0.000 A 
+ATOM     10  C   UNL     1      22.785  46.806  18.783  0.00  0.00    +0.000 A 
+ATOM     11  C   UNL     1      22.013  45.663  18.715  0.00  0.00    +0.000 A 
+ATOM     12  C   UNL     1      20.626  45.750  18.685  0.00  0.00    +0.000 A 
+ENDBRANCH   4   7
+BRANCH   1  13
+ATOM     13  O   UNL     1      14.321  47.398  18.573  0.00  0.00    +0.000 OA
+BRANCH  13  15
+ATOM     14  C   UNL     1      12.406  48.485  19.425  0.00  0.00    +0.000 C 
+ATOM     15  C   UNL     1      13.722  48.684  18.689  0.00  0.00    +0.000 C 
+BRANCH  15  16
+ATOM     16  C   UNL     1      13.565  49.249  17.281  0.00  0.00    +0.000 C 
+ATOM     17  O   UNL     1      14.306  50.202  16.969  0.00  0.00    +0.000 OA
+ATOM     18  O   UNL     1      12.724  48.715  16.532  0.00  0.00    +0.000 OA
+ENDBRANCH  15  16
+ENDBRANCH  13  15
+ENDBRANCH   1  13
+TORSDOF 4
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.568  51.713  10.440  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.631  53.679   9.556  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      14.438  54.491   9.650  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 9
+REMARK VINA RESULT:    -6.512      5.842      9.536
+REMARK INTER + INTRA:          -9.599
+REMARK INTER:                  -8.034
+REMARK INTRA:                  -1.564
+REMARK UNBOUND:                -1.564
+REMARK  Name = 
+REMARK  5 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_8
+REMARK    2  A    between atoms: C_2  and  C_13
+REMARK    3  A    between atoms: C_8  and  C_9
+REMARK    4  A    between atoms: C_8  and  O_18
+REMARK    5  A    between atoms: C_10  and  O_18
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      15.749  50.967  15.559  0.00  0.00    +0.000 A 
+ATOM      2  C   UNL     1      14.383  50.812  15.783  0.00  0.00    +0.000 A 
+ATOM      3  C   UNL     1      13.949  49.822  16.652  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      14.843  48.966  17.310  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      16.210  49.146  17.063  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      16.663  50.133  16.201  0.00  0.00    +0.000 A 
+ENDROOT
+BRANCH   4   7
+ATOM      7  C   UNL     1      14.350  47.908  18.239  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      13.052  47.958  18.756  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      12.584  46.981  19.627  0.00  0.00    +0.000 A 
+ATOM     10  C   UNL     1      13.410  45.935  20.004  0.00  0.00    +0.000 A 
+ATOM     11  C   UNL     1      14.695  45.866  19.504  0.00  0.00    +0.000 A 
+ATOM     12  C   UNL     1      15.166  46.843  18.633  0.00  0.00    +0.000 A 
+ENDBRANCH   4   7
+BRANCH   1  13
+ATOM     13  O   UNL     1      16.214  51.944  14.707  0.00  0.00    +0.000 OA
+BRANCH  13  15
+ATOM     14  C   UNL     1      16.652  51.842  12.389  0.00  0.00    +0.000 C 
+ATOM     15  C   UNL     1      15.585  52.104  13.441  0.00  0.00    +0.000 C 
+BRANCH  15  16
+ATOM     16  C   UNL     1      14.999  53.512  13.390  0.00  0.00    +0.000 C 
+ATOM     17  O   UNL     1      15.424  54.269  12.497  0.00  0.00    +0.000 OA
+ATOM     18  O   UNL     1      14.125  53.806  14.230  0.00  0.00    +0.000 OA
+ENDBRANCH  15  16
+ENDBRANCH  13  15
+ENDBRANCH   1  13
+TORSDOF 4
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.346  51.743  10.485  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.737  53.484   9.584  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      15.314  52.876   9.641  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
--- a/test-data/ligand2_docked.sdf	Tue Jul 28 08:13:41 2020 -0400
+++ b/test-data/ligand2_docked.sdf	Tue Dec 21 14:18:33 2021 +0000
@@ -1,23 +1,23 @@
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  16 16  0  0  0  0  0  0  0  0999 V2000
-   30.6630  -43.6920   75.9580 C   0  0  0  0  0  1  0  0  0  0  0  0
-   34.9860  -42.7620   78.3530 C   0  0  0  0  0  1  0  0  0  0  0  0
-   32.1620  -43.8570   76.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.8840  -43.2860   77.0850 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.2670  -43.4120   77.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.9330  -44.1500   76.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.2380  -44.7360   75.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.8570  -44.5700   75.0810 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.9310  -45.5200   74.0510 C   0  0  0  0  0  1  0  0  0  0  0  0
-   37.2490  -43.5480   75.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.3550  -44.3030   76.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
-   37.0120  -42.4630   75.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
-   36.7080  -45.0190   76.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
-   38.6290  -44.1290   75.4640 C   0  0  0  0  0  2  0  0  0  0  0  0
-   38.5260  -46.2360   74.4260 C   0  0  0  0  0  1  0  0  0  0  0  0
-   38.8100  -44.8480   74.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
+   30.6810  -43.7000   75.9980 C   0  0  0  0  0  1  0  0  0  0  0  0
+   35.0390  -42.7570   78.3220 C   0  0  0  0  0  1  0  0  0  0  0  0
+   32.1820  -43.8610   76.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.9190  -43.2870   77.0890 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.3040  -43.4090   77.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9560  -44.1440   76.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.2460  -44.7330   75.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.8630  -44.5710   75.0850 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.9240  -45.5140   74.0210 C   0  0  0  0  0  1  0  0  0  0  0  0
+   37.2610  -43.5180   75.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.3800  -44.2920   76.2120 N   0  0  0  0  0  0  0  0  0  0  0  0
+   37.0130  -42.4230   75.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
+   36.7440  -45.0200   76.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
+   38.6420  -44.0900   75.3840 C   0  0  0  0  0  2  0  0  0  0  0  0
+   38.5370  -46.2430   74.4440 C   0  0  0  0  0  1  0  0  0  0  0  0
+   38.7820  -44.8570   74.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
   1  3  1  0  0  0  0
   3  4  1  0  0  0  0
   4  5  2  0  0  0  0
@@ -39,7 +39,11 @@
 1
 
 >  <REMARK>
- VINA RESULT:      -4.9      0.000      0.000
+ VINA RESULT:    -4.845      0.000      0.000
+ INTER + INTRA:          -6.001
+ INTER:                  -5.795
+ INTRA:                  -0.206
+ UNBOUND:                -0.307
   Name = 
   7 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -57,7 +61,7 @@
 F 3
 
 >  <SCORE>
--4.9
+-4.845
 
 >  <RMSD_LB>
 0.000
@@ -67,30 +71,30 @@
 
 $$$$
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  16 16  0  0  0  0  0  0  0  0999 V2000
-   30.6380  -43.6200   76.0040 C   0  0  0  0  0  1  0  0  0  0  0  0
-   34.8470  -45.5590   74.0520 C   0  0  0  0  0  1  0  0  0  0  0  0
-   32.1370  -43.7980   76.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.8070  -44.5440   75.1040 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.1860  -44.7340   75.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.9040  -44.1390   76.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.2610  -43.3840   77.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.8790  -43.2340   77.0900 C   0  0  0  0  0  3  0  0  0  0  0  0
-   35.0070  -42.7480   78.3160 C   0  0  0  0  0  1  0  0  0  0  0  0
-   37.2350  -43.5470   75.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.3240  -44.3110   76.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
-   37.0170  -42.4440   75.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
-   36.6610  -45.0490   76.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
-   38.6100  -44.1400   75.4930 C   0  0  0  0  0  2  0  0  0  0  0  0
-   38.5170  -46.2330   74.4250 C   0  0  0  0  0  1  0  0  0  0  0  0
-   38.7920  -44.8410   74.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
+   30.7120  -43.8480   76.1330 C   0  0  0  0  0  1  0  0  0  0  0  0
+   34.9570  -45.5640   74.0540 C   0  0  0  0  0  1  0  0  0  0  0  0
+   32.2200  -43.9560   76.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.8990  -44.6580   75.1680 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.2860  -44.7840   75.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.0010  -44.1690   76.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.3490  -43.4560   77.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.9600  -43.3700   77.1690 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.0930  -42.7990   78.3490 C   0  0  0  0  0  1  0  0  0  0  0  0
+   37.2860  -43.5010   75.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.4290  -44.2750   76.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
+   37.0040  -42.4320   75.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
+   36.8150  -44.9700   76.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
+   38.6820  -44.0380   75.3960 C   0  0  0  0  0  2  0  0  0  0  0  0
+   38.5900  -46.2000   74.4740 C   0  0  0  0  0  1  0  0  0  0  0  0
+   38.8490  -44.8180   74.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
   1  3  1  0  0  0  0
   2  5  1  0  0  0  0
   3  8  1  0  0  0  0
-  4  5  1  0  0  0  0
   4  3  2  0  0  0  0
+  5  4  1  0  0  0  0
   5  6  2  0  0  0  0
   6 11  1  0  0  0  0
   6  7  1  0  0  0  0
@@ -107,7 +111,11 @@
 2
 
 >  <REMARK>
- VINA RESULT:      -4.9      0.054      2.245
+ VINA RESULT:    -4.828      0.097      2.247
+ INTER + INTRA:          -5.981
+ INTER:                  -5.781
+ INTRA:                  -0.201
+ UNBOUND:                -0.307
   Name = 
   7 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -125,35 +133,35 @@
 F 3
 
 >  <SCORE>
--4.9
+-4.828
 
 >  <RMSD_LB>
-0.054
+0.097
 
 >  <RMSD_UB>
-2.245
+2.247
 
 $$$$
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  16 16  0  0  0  0  0  0  0  0999 V2000
-   38.0230  -46.2220   74.8450 C   0  0  0  0  0  1  0  0  0  0  0  0
-   33.2980  -45.4940   73.2830 C   0  0  0  0  0  1  0  0  0  0  0  0
-   36.6490  -45.6390   75.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.6310  -45.8040   74.1540 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.3560  -45.2750   74.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.1160  -44.5520   75.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.1210  -44.3600   76.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.3760  -44.9120   76.2320 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.8910  -43.5790   77.7450 C   0  0  0  0  0  1  0  0  0  0  0  0
-   31.7380  -44.6630   76.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.8230  -43.9830   75.7530 N   0  0  0  0  0  0  0  0  0  0  0  0
-   31.7530  -45.7780   76.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
-   32.7190  -43.0170   75.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
-   30.4130  -43.9890   75.9400 C   0  0  0  0  0  2  0  0  0  0  0  0
-   29.7710  -44.0660   73.6790 C   0  0  0  0  0  1  0  0  0  0  0  0
-   30.3520  -43.2890   74.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
+   38.0370  -46.2300   74.8090 C   0  0  0  0  0  1  0  0  0  0  0  0
+   33.2950  -45.5370   73.2860 C   0  0  0  0  0  1  0  0  0  0  0  0
+   36.6620  -45.6550   75.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.6370  -45.8290   74.1380 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.3610  -45.3070   74.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.1270  -44.5790   75.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.1400  -44.3770   76.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.3950  -44.9230   76.2050 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.9170  -43.5910   77.7240 C   0  0  0  0  0  1  0  0  0  0  0  0
+   31.7520  -44.7030   76.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.8330  -44.0160   75.7520 N   0  0  0  0  0  0  0  0  0  0  0  0
+   31.7730  -45.8210   76.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
+   32.7250  -43.0490   75.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
+   30.4240  -44.0310   75.9480 C   0  0  0  0  0  2  0  0  0  0  0  0
+   29.8220  -44.0180   73.6750 C   0  0  0  0  0  1  0  0  0  0  0  0
+   30.3740  -43.2790   74.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
   1  3  1  0  0  0  0
   2  5  1  0  0  0  0
   3  8  1  0  0  0  0
@@ -175,7 +183,11 @@
 3
 
 >  <REMARK>
- VINA RESULT:      -4.9      2.926      5.781
+ VINA RESULT:    -4.775      2.932      5.781
+ INTER + INTRA:          -5.919
+ INTER:                  -5.651
+ INTRA:                  -0.268
+ UNBOUND:                -0.307
   Name = 
   7 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -193,35 +205,35 @@
 F 3
 
 >  <SCORE>
--4.9
+-4.775
 
 >  <RMSD_LB>
-2.926
+2.932
 
 >  <RMSD_UB>
 5.781
 
 $$$$
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  16 16  0  0  0  0  0  0  0  0999 V2000
-   38.0050  -46.2210   74.8190 C   0  0  0  0  0  1  0  0  0  0  0  0
-   34.8850  -43.6110   77.7760 C   0  0  0  0  0  1  0  0  0  0  0  0
-   36.6360  -45.6310   75.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.3620  -44.9220   76.2270 C   0  0  0  0  0  3  0  0  0  0  0  0
-   35.1100  -44.3700   76.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.1040  -44.5530   75.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.3420  -45.2690   74.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.6140  -45.7970   74.1430 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.2760  -45.4880   73.3030 C   0  0  0  0  0  1  0  0  0  0  0  0
-   31.7240  -44.7130   76.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.7980  -44.0100   75.7520 N   0  0  0  0  0  0  0  0  0  0  0  0
-   31.7600  -45.8260   76.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
-   32.6750  -43.0460   75.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
-   30.3870  -44.0650   75.9250 C   0  0  0  0  0  2  0  0  0  0  0  0
-   29.8160  -44.0300   73.6440 C   0  0  0  0  0  1  0  0  0  0  0  0
-   30.3450  -43.2990   74.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
+   38.0090  -46.2360   74.8200 C   0  0  0  0  0  1  0  0  0  0  0  0
+   34.9070  -43.5950   77.7690 C   0  0  0  0  0  1  0  0  0  0  0  0
+   36.6430  -45.6380   75.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.3740  -44.9210   76.2240 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.1250  -44.3620   76.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.1160  -44.5460   75.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.3480  -45.2690   74.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.6180  -45.8050   74.1470 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.2800  -45.4890   73.3100 C   0  0  0  0  0  1  0  0  0  0  0  0
+   31.7370  -44.6920   76.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.8130  -43.9960   75.7520 N   0  0  0  0  0  0  0  0  0  0  0  0
+   31.7670  -45.8050   76.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
+   32.6950  -43.0310   75.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
+   30.4030  -44.0380   75.9270 C   0  0  0  0  0  2  0  0  0  0  0  0
+   29.8110  -44.0700   73.6510 C   0  0  0  0  0  1  0  0  0  0  0  0
+   30.3510  -43.3070   74.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   1  3  1  0  0  0  0
   3  4  1  0  0  0  0
   4  5  2  0  0  0  0
@@ -243,7 +255,11 @@
 4
 
 >  <REMARK>
- VINA RESULT:      -4.8      2.936      5.356
+ VINA RESULT:    -4.759      2.937      5.352
+ INTER + INTRA:          -5.900
+ INTER:                  -5.644
+ INTRA:                  -0.255
+ UNBOUND:                -0.307
   Name = 
   7 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -261,125 +277,61 @@
 F 3
 
 >  <SCORE>
--4.8
+-4.759
 
 >  <RMSD_LB>
-2.936
+2.937
 
 >  <RMSD_UB>
-5.356
+5.352
 
 $$$$
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  16 16  0  0  0  0  0  0  0  0999 V2000
-   33.2290  -45.8600   73.2900 C   0  0  0  0  0  1  0  0  0  0  0  0
-   35.8690  -43.7300   77.0020 C   0  0  0  0  0  1  0  0  0  0  0  0
-   33.2580  -45.0660   74.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.4600  -44.7550   75.1960 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.5240  -44.0310   76.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.3120  -43.6120   76.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.0760  -43.9130   76.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.0820  -44.6420   75.1760 C   0  0  0  0  0  3  0  0  0  0  0  0
-   30.7650  -43.4850   76.9630 C   0  0  0  0  0  1  0  0  0  0  0  0
-   33.4340  -41.5330   78.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.3240  -42.8700   78.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
-   33.2510  -40.7400   77.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
-   33.2460  -43.3800   79.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
-   33.8510  -41.0030   79.6230 C   0  0  0  0  0  2  0  0  0  0  0  0
-   35.8650  -39.8690   80.0590 C   0  0  0  0  0  1  0  0  0  0  0  0
-   34.5380  -39.7800   79.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
+   31.6230  -46.0390   72.0450 C   0  0  0  0  0  1  0  0  0  0  0  0
+   35.6940  -44.9840   74.8020 C   0  0  0  0  0  1  0  0  0  0  0  0
+   32.2260  -45.6150   73.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.6000  -45.4850   73.5120 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.1910  -45.1040   74.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.3420  -44.8470   75.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.9480  -44.9740   75.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.4220  -45.3620   74.4650 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.0200  -44.7170   76.8500 C   0  0  0  0  0  1  0  0  0  0  0  0
+   33.9900  -43.1950   77.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.9010  -44.4580   77.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
+   33.3660  -42.2390   77.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
+   34.2480  -45.1730   77.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9710  -42.9650   78.6340 C   0  0  0  0  0  2  0  0  0  0  0  0
+   35.3290  -40.8300   79.5540 C   0  0  0  0  0  1  0  0  0  0  0  0
+   34.5300  -42.0110   79.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
   1  3  1  0  0  0  0
-  3  8  2  0  0  0  0
-  3  4  1  0  0  0  0
-  4  5  2  0  0  0  0
-  5  6  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3  8  1  0  0  0  0
+  4  5  1  0  0  0  0
   5  2  1  0  0  0  0
+  5  6  2  0  0  0  0
   6 11  1  0  0  0  0
-  7  6  2  0  0  0  0
+  7  6  1  0  0  0  0
   7  9  1  0  0  0  0
-  8  7  1  0  0  0  0
+  8  7  2  0  0  0  0
  10 14  1  0  0  0  0
  11 10  1  0  0  0  0
  11 13  1  0  0  0  0
  12 10  2  0  0  0  0
- 16 14  1  0  0  0  0
- 16 15  1  0  0  0  0
+ 14 16  1  0  0  0  0
+ 15 16  1  0  0  0  0
 M  END
 >  <MODEL>
 5
 
 >  <REMARK>
- VINA RESULT:      -4.4      3.022      4.768
-  Name = 
-  7 active torsions:
-  status: ('A' for Active; 'I' for Inactive)
-    1  A    between atoms: C_1  and  C_5
-    2  A    between atoms: C_2  and  C_12
-    3  A    between atoms: C_2  and  O_15
-    4  A    between atoms: C_3  and  O_15
-    5  A    between atoms: C_4  and  C_7
-    6  A    between atoms: C_8  and  N_13
-    7  A    between atoms: C_9  and  C_11
-                            x       y       z     vdW  Elec       q    Type
-                         _______ _______ _______ _____ _____    ______ ____
-
->  <TORSDO>
-F 3
-
->  <SCORE>
--4.4
-
->  <RMSD_LB>
-3.022
-
->  <RMSD_UB>
-4.768
-
-$$$$
-=
- OpenBabel07272015563D
-
- 16 16  0  0  0  0  0  0  0  0999 V2000
-   34.1020  -42.8360   78.0350 C   0  0  0  0  0  1  0  0  0  0  0  0
-   30.2120  -43.8830   75.0250 C   0  0  0  0  0  1  0  0  0  0  0  0
-   33.5570  -43.5290   76.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.2170  -43.4180   76.4600 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.6800  -44.0490   75.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.5460  -44.8210   74.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.9050  -44.9610   74.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.3790  -44.3080   76.0060 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.8500  -45.7930   74.0470 C   0  0  0  0  0  1  0  0  0  0  0  0
-   31.9210  -44.9500   72.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.0410  -45.4940   73.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
-   32.4780  -43.9270   71.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
-   31.7570  -46.4300   73.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   30.9930  -45.6600   71.2190 C   0  0  0  0  0  2  0  0  0  0  0  0
-   28.7910  -46.1550   71.8790 C   0  0  0  0  0  1  0  0  0  0  0  0
-   30.1510  -46.5830   71.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
-  2  5  1  0  0  0  0
-  3  1  1  0  0  0  0
-  4  3  1  0  0  0  0
-  5  4  2  0  0  0  0
-  6  7  2  0  0  0  0
-  6  5  1  0  0  0  0
-  7  8  1  0  0  0  0
-  8  3  2  0  0  0  0
-  9  7  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 13  1  0  0  0  0
- 11  6  1  0  0  0  0
- 12 10  2  0  0  0  0
- 14 16  1  0  0  0  0
- 14 10  1  0  0  0  0
- 16 15  1  0  0  0  0
-M  END
->  <MODEL>
-6
-
->  <REMARK>
- VINA RESULT:      -4.4      3.619      5.454
+ VINA RESULT:    -4.687      2.632      4.455
+ INTER + INTRA:          -5.815
+ INTER:                  -5.728
+ INTRA:                  -0.088
+ UNBOUND:                -0.307
   Name = 
   7 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -397,57 +349,61 @@
 F 3
 
 >  <SCORE>
--4.4
+-4.687
 
 >  <RMSD_LB>
-3.619
+2.632
 
 >  <RMSD_UB>
-5.454
+4.455
 
 $$$$
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  16 16  0  0  0  0  0  0  0  0999 V2000
-   37.6660  -45.0510   74.2760 C   0  0  0  0  0  1  0  0  0  0  0  0
-   34.2170  -43.3860   77.5340 C   0  0  0  0  0  1  0  0  0  0  0  0
-   36.2250  -44.9910   74.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.8580  -44.2660   75.8520 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.5410  -44.1940   76.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.5660  -44.8900   75.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.8990  -45.6390   74.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.2350  -45.6720   74.0350 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.8740  -46.4020   73.6340 C   0  0  0  0  0  1  0  0  0  0  0  0
-   31.2640  -44.0020   75.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.1980  -44.8530   75.9900 N   0  0  0  0  0  0  0  0  0  0  0  0
-   31.3560  -43.3450   74.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
-   31.9190  -45.5020   76.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
-   30.0390  -43.8400   76.3840 C   0  0  0  0  0  2  0  0  0  0  0  0
-   30.6240  -41.9060   77.5880 C   0  0  0  0  0  1  0  0  0  0  0  0
-   30.3200  -43.2980   77.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
+   31.7290  -46.0370   72.1170 C   0  0  0  0  0  1  0  0  0  0  0  0
+   30.9150  -44.5810   76.8610 C   0  0  0  0  0  1  0  0  0  0  0  0
+   32.2770  -45.5910   73.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.4290  -45.3000   74.5120 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.8990  -44.8810   75.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.2880  -44.7550   75.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.1770  -45.0340   74.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.6420  -45.4460   73.6480 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.6680  -44.8950   75.0110 C   0  0  0  0  0  1  0  0  0  0  0  0
+   33.8920  -43.0420   77.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.8210  -44.3200   77.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
+   33.2680  -42.1070   77.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
+   34.1640  -45.0130   77.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
+   34.8510  -42.7670   78.7110 C   0  0  0  0  0  2  0  0  0  0  0  0
+   35.1300  -40.6520   79.7000 C   0  0  0  0  0  1  0  0  0  0  0  0
+   35.4700  -41.5090   78.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   1  3  1  0  0  0  0
+  3  8  2  0  0  0  0
   3  4  1  0  0  0  0
   4  5  2  0  0  0  0
+  5  6  1  0  0  0  0
   5  2  1  0  0  0  0
   6 11  1  0  0  0  0
-  6  5  1  0  0  0  0
+  7  9  1  0  0  0  0
   7  6  2  0  0  0  0
   8  7  1  0  0  0  0
-  8  3  2  0  0  0  0
-  9  7  1  0  0  0  0
- 10 11  1  0  0  0  0
  10 14  1  0  0  0  0
+ 11 10  1  0  0  0  0
  11 13  1  0  0  0  0
  12 10  2  0  0  0  0
- 14 16  1  0  0  0  0
- 15 16  1  0  0  0  0
+ 16 14  1  0  0  0  0
+ 16 15  1  0  0  0  0
 M  END
 >  <MODEL>
-7
+6
 
 >  <REMARK>
- VINA RESULT:      -4.4      2.872      5.439
+ VINA RESULT:    -4.581      2.572      4.212
+ INTER + INTRA:          -5.691
+ INTER:                  -5.578
+ INTRA:                  -0.113
+ UNBOUND:                -0.307
   Name = 
   7 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -465,57 +421,61 @@
 F 3
 
 >  <SCORE>
--4.4
+-4.581
 
 >  <RMSD_LB>
-2.872
+2.572
 
 >  <RMSD_UB>
-5.439
+4.212
 
 $$$$
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  16 16  0  0  0  0  0  0  0  0999 V2000
-   33.0000  -46.1400   73.3060 C   0  0  0  0  0  1  0  0  0  0  0  0
-   30.2820  -43.6030   76.6920 C   0  0  0  0  0  1  0  0  0  0  0  0
-   32.9430  -45.2800   74.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.7280  -44.8410   75.0580 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.6390  -44.0430   76.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.8370  -43.6810   76.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.0840  -44.1000   76.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.1040  -44.8940   75.1990 C   0  0  0  0  0  3  0  0  0  0  0  0
-   35.3820  -43.7140   77.0000 C   0  0  0  0  0  1  0  0  0  0  0  0
-   32.8340  -41.5100   78.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.7990  -42.8550   78.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
-   32.6140  -40.7950   77.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
-   32.7430  -43.3080   78.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
-   33.2110  -40.8640   79.3090 C   0  0  0  0  0  2  0  0  0  0  0  0
-   35.4760  -40.2630   79.5100 C   0  0  0  0  0  1  0  0  0  0  0  0
-   34.1610  -39.8380   79.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.8780  -46.4690   70.7040 C   0  0  0  0  0  1  0  0  0  0  0  0
+   29.4400  -42.8470   74.1470 C   0  0  0  0  0  1  0  0  0  0  0  0
+   29.7110  -45.8210   71.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.2560  -44.6960   72.4600 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.0000  -44.0690   73.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.2540  -44.6150   73.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.7500  -45.7480   73.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.9580  -46.3250   72.1210 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.0960  -46.3430   73.4230 C   0  0  0  0  0  1  0  0  0  0  0  0
+   31.9250  -44.1990   76.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.0600  -44.0030   74.7870 N   0  0  0  0  0  0  0  0  0  0  0  0
+   31.3090  -45.1210   76.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
+   32.7700  -43.3890   74.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
+   32.5600  -43.1640   76.9980 C   0  0  0  0  0  2  0  0  0  0  0  0
+   30.9420  -41.4790   77.2660 C   0  0  0  0  0  1  0  0  0  0  0  0
+   32.1830  -41.8500   76.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   1  3  1  0  0  0  0
-  3  4  2  0  0  0  0
-  3  8  1  0  0  0  0
-  4  5  1  0  0  0  0
+  3  8  2  0  0  0  0
+  3  4  1  0  0  0  0
+  4  5  2  0  0  0  0
+  5  6  1  0  0  0  0
   5  2  1  0  0  0  0
-  5  6  2  0  0  0  0
   6 11  1  0  0  0  0
-  7  6  1  0  0  0  0
   7  9  1  0  0  0  0
-  8  7  2  0  0  0  0
+  7  6  2  0  0  0  0
+  8  7  1  0  0  0  0
+ 10 12  2  0  0  0  0
  10 14  1  0  0  0  0
  11 10  1  0  0  0  0
- 11 13  1  0  0  0  0
- 12 10  2  0  0  0  0
+ 13 11  1  0  0  0  0
  16 14  1  0  0  0  0
  16 15  1  0  0  0  0
 M  END
 >  <MODEL>
-8
+7
 
 >  <REMARK>
- VINA RESULT:      -4.3      3.225      4.866
+ VINA RESULT:    -4.174      3.951      5.866
+ INTER + INTRA:          -5.213
+ INTER:                  -4.889
+ INTRA:                  -0.324
+ UNBOUND:                -0.307
   Name = 
   7 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -533,35 +493,35 @@
 F 3
 
 >  <SCORE>
--4.3
+-4.174
 
 >  <RMSD_LB>
-3.225
+3.951
 
 >  <RMSD_UB>
-4.866
+5.866
 
 $$$$
 =
- OpenBabel07272015563D
+ OpenBabel11082113133D
 
  16 16  0  0  0  0  0  0  0  0999 V2000
-   35.5480  -45.7130   74.5570 C   0  0  0  0  0  1  0  0  0  0  0  0
-   31.3000  -46.2290   71.9160 C   0  0  0  0  0  1  0  0  0  0  0  0
-   34.0930  -45.3600   74.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.3660  -45.9050   73.3020 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.0260  -45.5970   73.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.4110  -44.6960   73.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.1140  -44.1190   75.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.4520  -44.4680   75.1980 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.4790  -43.1430   75.9840 C   0  0  0  0  0  1  0  0  0  0  0  0
-   29.5910  -43.3600   72.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.0360  -44.3410   73.7720 N   0  0  0  0  0  0  0  0  0  0  0  0
-   30.2420  -42.8290   72.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
-   29.3620  -44.8570   74.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
-   28.1920  -42.8760   73.2290 C   0  0  0  0  0  2  0  0  0  0  0  0
-   28.2990  -41.2320   74.9080 C   0  0  0  0  0  1  0  0  0  0  0  0
-   27.9580  -42.5780   74.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
+   35.0370  -45.4910   74.3840 C   0  0  0  0  0  1  0  0  0  0  0  0
+   31.0070  -46.3070   71.4890 C   0  0  0  0  0  1  0  0  0  0  0  0
+   33.5730  -45.2500   74.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.9550  -45.8380   73.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.6110  -45.6330   72.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.8750  -44.7940   73.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.4660  -44.1760   74.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.8150  -44.4210   74.9070 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.7000  -43.2640   75.5830 C   0  0  0  0  0  1  0  0  0  0  0  0
+   29.0120  -43.5220   72.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.4900  -44.5460   73.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
+   29.6720  -42.8320   71.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.8350  -45.1760   73.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
+   27.5550  -43.2010   72.7420 C   0  0  0  0  0  2  0  0  0  0  0  0
+   27.5770  -41.5680   74.4340 C   0  0  0  0  0  1  0  0  0  0  0  0
+   27.2280  -42.9030   74.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   2  5  1  0  0  0  0
   3  1  1  0  0  0  0
   3  8  1  0  0  0  0
@@ -580,10 +540,14 @@
  16 15  1  0  0  0  0
 M  END
 >  <MODEL>
-9
+8
 
 >  <REMARK>
- VINA RESULT:      -4.3      4.096      6.992
+ VINA RESULT:    -4.038      4.572      7.435
+ INTER + INTRA:          -5.052
+ INTER:                  -4.719
+ INTRA:                  -0.333
+ UNBOUND:                -0.307
   Name = 
   7 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -601,12 +565,84 @@
 F 3
 
 >  <SCORE>
--4.3
+-4.038
 
 >  <RMSD_LB>
-4.096
+4.572
 
 >  <RMSD_UB>
-6.992
+7.435
 
 $$$$
+=
+ OpenBabel11082113133D
+
+ 16 16  0  0  0  0  0  0  0  0999 V2000
+   34.4950  -43.2680   77.7490 C   0  0  0  0  0  1  0  0  0  0  0  0
+   33.8350  -46.0820   73.6330 C   0  0  0  0  0  1  0  0  0  0  0  0
+   33.5820  -43.7940   76.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.0580  -44.6530   75.6840 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.2460  -45.1510   74.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.9000  -44.7540   74.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.3830  -43.8830   75.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.2480  -43.4180   76.6160 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.9470  -43.4340   75.6300 C   0  0  0  0  0  1  0  0  0  0  0  0
+   30.7110  -44.5670   72.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.0260  -45.2340   73.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
+   31.3260  -43.6090   72.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
+   30.6230  -46.1240   73.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
+   29.4780  -45.0390   71.7820 C   0  0  0  0  0  2  0  0  0  0  0  0
+   27.4870  -44.0680   72.5720 C   0  0  0  0  0  1  0  0  0  0  0  0
+   28.3670  -45.1880   72.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
+  2  5  1  0  0  0  0
+  3  1  1  0  0  0  0
+  4  3  2  0  0  0  0
+  5  4  1  0  0  0  0
+  6  5  2  0  0  0  0
+  6  7  1  0  0  0  0
+  7  9  1  0  0  0  0
+  7  8  2  0  0  0  0
+  8  3  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 11 13  1  0  0  0  0
+ 11  6  1  0  0  0  0
+ 12 10  2  0  0  0  0
+ 14 10  1  0  0  0  0
+ 14 16  1  0  0  0  0
+ 15 16  1  0  0  0  0
+M  END
+>  <MODEL>
+9
+
+>  <REMARK>
+ VINA RESULT:    -3.825      3.905      6.318
+ INTER + INTRA:          -4.803
+ INTER:                  -4.496
+ INTRA:                  -0.307
+ UNBOUND:                -0.307
+  Name = 
+  7 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_5
+    2  A    between atoms: C_2  and  C_12
+    3  A    between atoms: C_2  and  O_15
+    4  A    between atoms: C_3  and  O_15
+    5  A    between atoms: C_4  and  C_7
+    6  A    between atoms: C_8  and  N_13
+    7  A    between atoms: C_9  and  C_11
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 3
+
+>  <SCORE>
+-3.825
+
+>  <RMSD_LB>
+3.905
+
+>  <RMSD_UB>
+6.318
+
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ligand2_docked_flex.pdbqt	Tue Dec 21 14:18:33 2021 +0000
@@ -0,0 +1,549 @@
+MODEL 1
+REMARK VINA RESULT:    -7.600      0.000      0.000
+REMARK INTER + INTRA:         -10.239
+REMARK INTER:                  -8.955
+REMARK INTRA:                  -1.284
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      12.578  60.281  13.517  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      16.834  57.607  13.652  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      13.320  59.001  13.210  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      14.660  58.855  13.539  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      15.377  57.693  13.265  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      14.694  56.642  12.630  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      13.340  56.755  12.276  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      12.683  57.945  12.576  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      12.592  55.648  11.585  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      15.391  54.319  13.082  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      15.388  55.429  12.321  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      14.594  54.076  13.979  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      15.906  55.404  11.484  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      16.496  53.337  12.809  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      18.075  54.029  14.409  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      17.777  53.875  13.023  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.598  51.712  10.433  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.615  53.704   9.553  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      15.138  53.432   8.955  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 2
+REMARK VINA RESULT:    -7.516      1.384      2.651
+REMARK INTER + INTRA:         -10.141
+REMARK INTER:                  -9.075
+REMARK INTRA:                  -1.066
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      13.037  60.038  13.137  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      13.429  55.125  12.138  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      13.874  58.781  13.102  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      13.339  57.577  12.665  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      14.080  56.398  12.626  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      15.417  56.456  13.051  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      15.992  57.653  13.505  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      15.196  58.795  13.522  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      17.418  57.737  13.977  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      16.829  54.757  11.951  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      16.219  55.269  13.036  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      17.032  55.360  10.905  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      16.333  54.789  13.888  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      17.249  53.317  12.051  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      15.728  52.068  13.339  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      16.163  52.424  12.029  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.324  51.748  10.489  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.746  53.463   9.588  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      15.272  52.972   9.154  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 3
+REMARK VINA RESULT:    -6.774      2.889      5.304
+REMARK INTER + INTRA:          -9.269
+REMARK INTER:                  -8.046
+REMARK INTRA:                  -1.224
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      15.017  53.572  13.116  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      16.257  58.441  13.326  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      14.640  55.020  12.906  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      15.541  56.040  13.181  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      15.225  57.385  13.004  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      13.940  57.695  12.530  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      13.000  56.692  12.247  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      13.378  55.367  12.447  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      11.615  57.000  11.750  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      12.984  59.848  13.265  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      13.565  59.064  12.338  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      12.953  59.616  14.467  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      13.747  59.464  11.457  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      12.295  61.080  12.747  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      12.189  63.385  13.197  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      12.115  62.066  13.732  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.529  51.716  10.449  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.652  53.646   9.560  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      15.143  53.372  10.184  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 4
+REMARK VINA RESULT:    -6.724      3.116      5.861
+REMARK INTER + INTRA:          -9.211
+REMARK INTER:                  -7.984
+REMARK INTRA:                  -1.226
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      14.582  53.941  12.916  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      11.302  57.499  11.550  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      14.245  55.405  12.750  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      13.009  55.802  12.261  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      12.667  57.142  12.089  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      13.628  58.107  12.430  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      14.891  57.744  12.922  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      15.171  56.387  13.068  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      15.941  58.759  13.283  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      12.708  60.272  13.175  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      13.328  59.498  12.265  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      12.572  59.998  14.360  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      13.595  59.921  11.418  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      12.116  61.552  12.654  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      12.445  63.865  12.928  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      12.207  62.614  13.570  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.511  51.718  10.452  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.662  53.630   9.562  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      14.659  54.192   8.938  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 5
+REMARK VINA RESULT:    -6.332      7.573      9.922
+REMARK INTER + INTRA:          -8.749
+REMARK INTER:                  -7.535
+REMARK INTRA:                  -1.214
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      13.699  44.623  20.823  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      16.715  47.263  17.785  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      13.946  45.858  19.988  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      15.134  46.024  19.290  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      15.397  47.152  18.517  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      14.407  48.146  18.458  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      13.195  48.017  19.154  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      12.996  46.866  19.911  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      12.125  49.073  19.116  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      14.361  49.460  16.370  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      14.633  49.328  17.681  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      13.632  48.720  15.722  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      15.018  50.107  18.144  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      15.051  50.596  15.666  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      14.959  52.868  15.067  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      14.464  51.845  15.928  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.497  51.719  10.455  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.668  53.619   9.564  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      14.900  53.767  10.358  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 6
+REMARK VINA RESULT:    -6.052      2.472      5.340
+REMARK INTER + INTRA:          -8.420
+REMARK INTER:                  -7.426
+REMARK INTRA:                  -0.994
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      17.928  54.538  14.481  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      13.376  54.834  12.366  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      16.836  55.375  13.858  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      15.656  54.795  13.413  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      14.631  55.535  12.828  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      14.824  56.920  12.695  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      16.005  57.542  13.128  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      16.992  56.744  13.701  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      16.239  59.021  12.984  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      12.924  58.493  12.763  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      13.802  57.724  12.094  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      13.041  58.846  13.930  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      13.737  57.714  11.112  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      11.695  58.905  12.001  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      10.966  61.129  12.229  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      11.773  60.213  11.493  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.351  51.742  10.484  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.735  53.488   9.583  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      15.010  53.601   8.798  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 7
+REMARK VINA RESULT:    -5.678      7.860      9.796
+REMARK INTER + INTRA:          -7.981
+REMARK INTER:                  -6.637
+REMARK INTRA:                  -1.344
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      15.192  51.229  15.241  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      12.172  48.623  18.303  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      15.011  50.133  16.266  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      13.762  49.860  16.808  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      13.560  48.863  17.758  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      14.679  48.119  18.169  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      15.958  48.370  17.648  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      16.092  49.384  16.703  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      17.173  47.595  18.082  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      14.769  47.222  20.465  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      14.525  47.087  19.149  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      14.874  48.288  21.058  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      14.215  46.207  18.835  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      14.959  45.944  21.234  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      17.275  45.538  21.205  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      15.993  45.142  20.722  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.591  51.713  10.435  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.619  53.698   9.554  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      15.217  53.309   9.997  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 8
+REMARK VINA RESULT:    -5.677      7.869      9.649
+REMARK INTER + INTRA:          -7.980
+REMARK INTER:                  -6.628
+REMARK INTRA:                  -1.351
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      15.224  51.234  15.258  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      17.260  47.627  18.110  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      15.058  50.145  16.293  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      16.147  49.405  16.733  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      16.030  48.390  17.679  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      14.750  48.124  18.192  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      13.624  48.846  17.767  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      13.809  49.846  16.816  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      12.242  48.571  18.293  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      14.805  47.210  20.483  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      14.576  47.086  19.163  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      14.911  48.270  21.085  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      14.264  46.210  18.839  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      14.976  45.924  21.245  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      17.250  45.349  21.091  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      15.921  45.061  20.664  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.581  51.713  10.437  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.624  53.690   9.555  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      15.256  53.241   9.877  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 9
+REMARK VINA RESULT:    -5.286      9.402     11.353
+REMARK INTER + INTRA:          -7.520
+REMARK INTER:                  -6.213
+REMARK INTRA:                  -1.307
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      11.856  48.979  18.744  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      13.773  45.019  21.179  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      13.043  48.105  19.072  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      12.915  47.013  19.920  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      13.989  46.190  20.249  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      15.239  46.498  19.689  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      15.410  47.596  18.833  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      14.297  48.381  18.546  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      16.743  47.953  18.232  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      17.284  45.954  20.959  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      16.377  45.685  20.002  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      17.128  46.749  21.877  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      16.505  44.864  19.475  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      18.597  45.231  20.842  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      19.944  46.262  19.214  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      19.682  46.092  20.604  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.553  51.714  10.443  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.639  53.667   9.558  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      15.256  53.219   9.205  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
--- a/test-data/ligand_docked.sdf	Tue Jul 28 08:13:41 2020 -0400
+++ b/test-data/ligand_docked.sdf	Tue Dec 21 14:18:33 2021 +0000
@@ -1,50 +1,54 @@
 =
- OpenBabel07272015383D
+ OpenBabel11082111323D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   34.9430  -44.6790   75.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.9810  -45.3120   74.1360 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.8000  -45.4860   73.4300 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.5650  -45.0460   73.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.5600  -44.4150   75.1790 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.7310  -44.2300   75.8970 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.3080  -45.2470   73.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.1600  -44.5040   73.4380 C   0  0  0  0  0  3  0  0  0  0  0  0
-   28.9830  -44.6880   72.7230 C   0  0  0  0  0  3  0  0  0  0  0  0
-   28.9280  -45.6270   71.7060 C   0  0  0  0  0  3  0  0  0  0  0  0
-   30.0510  -46.3710   71.4040 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.2300  -46.1900   72.1180 C   0  0  0  0  0  3  0  0  0  0  0  0
-   36.0990  -44.4850   76.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
-   38.4420  -44.6700   76.3250 C   0  0  0  0  0  1  0  0  0  0  0  0
-   37.3130  -44.2430   75.3990 C   0  0  2  0  0  3  0  0  0  0  0  0
-   37.3440  -42.7630   75.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.7170  -42.4800   73.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
-   36.9800  -41.9400   75.8900 O   0  0  0  0  0  1  0  0  0  0  0  0
-  1  6  1  0  0  0  0
+   35.0120  -44.7440   75.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.7970  -44.3470   75.9050 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.6220  -44.5210   75.1900 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.6250  -45.0880   73.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.8630  -45.4760   73.3770 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.0480  -45.3130   74.0770 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.3640  -45.2760   73.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.2810  -46.1960   72.0840 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.0980  -46.3650   71.3740 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.9750  -45.6320   71.7000 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.0340  -44.7150   72.7360 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.2150  -44.5430   73.4480 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.1720  -44.5630   76.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
+   38.5190  -44.7040   76.2810 C   0  0  0  0  0  1  0  0  0  0  0  0
+   37.3780  -44.2860   75.3660 C   0  0  2  0  0  3  0  0  0  0  0  0
+   37.3780  -42.8020   75.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.0020  -41.9980   75.8910 O   0  0  0  0  0  1  0  0  0  0  0  0
+   37.7400  -42.4950   73.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
   1 13  1  0  0  0  0
-  2  1  2  0  0  0  0
-  3  4  2  0  0  0  0
-  3  2  1  0  0  0  0
-  4  5  1  0  0  0  0
-  5  6  2  0  0  0  0
-  7  8  1  0  0  0  0
+  3  2  2  0  0  0  0
+  4  3  1  0  0  0  0
+  5  4  2  0  0  0  0
+  5  6  1  0  0  0  0
+  6  1  2  0  0  0  0
+  7 12  1  0  0  0  0
   7  4  1  0  0  0  0
-  9  8  2  0  0  0  0
- 10  9  1  0  0  0  0
- 11 10  2  0  0  0  0
- 11 12  1  0  0  0  0
- 12  7  2  0  0  0  0
+  8  7  2  0  0  0  0
+  9 10  2  0  0  0  0
+  9  8  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 11 12  2  0  0  0  0
  15 13  1  0  0  0  0
  15 14  1  1  0  0  0
  16 15  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 16  2  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 1
 
 >  <REMARK>
- VINA RESULT:      -6.3      0.000      0.000
+ VINA RESULT:    -6.339      0.000      0.000
+ INTER + INTRA:          -8.420
+ INTER:                  -7.797
+ INTRA:                  -0.623
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -60,7 +64,7 @@
 F 4
 
 >  <SCORE>
--6.3
+-6.339
 
 >  <RMSD_LB>
 0.000
@@ -70,27 +74,27 @@
 
 $$$$
 =
- OpenBabel07272015383D
+ OpenBabel11082111323D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   32.0500  -45.3100   74.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.9770  -45.9810   73.3150 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.3280  -45.8550   73.6020 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.7920  -45.0680   74.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.8350  -44.4060   75.4450 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.4790  -44.5220   75.1760 C   0  0  0  0  0  3  0  0  0  0  0  0
-   36.2510  -44.9480   74.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.1130  -46.0300   74.7440 C   0  0  0  0  0  3  0  0  0  0  0  0
-   38.4720  -45.9310   75.0130 C   0  0  0  0  0  3  0  0  0  0  0  0
-   38.9980  -44.7470   75.5040 C   0  0  0  0  0  3  0  0  0  0  0  0
-   38.1650  -43.6660   75.7140 C   0  0  0  0  0  3  0  0  0  0  0  0
-   36.8040  -43.7630   75.4470 C   0  0  0  0  0  3  0  0  0  0  0  0
-   30.7000  -45.4190   73.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
-   29.0680  -44.0450   72.8440 C   0  0  0  0  0  1  0  0  0  0  0  0
-   30.2080  -45.0170   72.5830 C   0  0  2  0  0  3  0  0  0  0  0  0
-   29.7880  -46.2760   71.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.6430  -46.7120   72.0560 O   0  0  0  0  0  1  0  0  0  0  0  0
-   30.6060  -46.7740   71.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
+   32.0130  -45.3210   74.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.9290  -46.0550   73.3740 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.2840  -45.9580   73.6510 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.7600  -45.1300   74.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.8140  -44.4030   75.4120 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.4550  -44.4900   75.1520 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.2170  -45.0200   74.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.0860  -46.1000   74.7920 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.4430  -45.9820   75.0720 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.9620  -44.7880   75.5320 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.1190  -43.7050   75.7240 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.7630  -43.8200   75.4460 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.6700  -45.4250   73.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.0800  -44.0510   72.7610 C   0  0  0  0  0  1  0  0  0  0  0  0
+   30.2160  -45.0380   72.5440 C   0  0  2  0  0  3  0  0  0  0  0  0
+   29.8020  -46.3050   71.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.6050  -46.7790   70.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.6760  -46.7710   72.0620 O   0  0  0  0  0  1  0  0  0  0  0  0
   1  6  1  0  0  0  0
   2  3  1  0  0  0  0
   2  1  2  0  0  0  0
@@ -107,15 +111,19 @@
  13  1  1  0  0  0  0
  15 14  1  1  0  0  0
  15 13  1  0  0  0  0
- 16 17  1  0  0  0  0
+ 16 18  1  0  0  0  0
  16 15  1  0  0  0  0
- 18 16  2  0  0  0  0
+ 17 16  2  0  0  0  0
 M  END
 >  <MODEL>
 2
 
 >  <REMARK>
- VINA RESULT:      -5.8      3.237      7.165
+ VINA RESULT:    -5.833      3.253      7.161
+ INTER + INTRA:          -7.796
+ INTER:                  -7.263
+ INTRA:                  -0.534
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -131,37 +139,37 @@
 F 4
 
 >  <SCORE>
--5.8
+-5.833
 
 >  <RMSD_LB>
-3.237
+3.253
 
 >  <RMSD_UB>
-7.165
+7.161
 
 $$$$
 =
- OpenBabel07272015383D
+ OpenBabel11082111323D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   31.4470  -45.1280   73.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.4190  -45.8820   73.0110 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.7210  -45.8640   73.4870 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.0930  -45.1050   74.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.0930  -44.3560   75.2400 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.7850  -44.3650   74.7800 C   0  0  0  0  0  3  0  0  0  0  0  0
-   35.5020  -45.1010   75.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.9820  -44.0510   75.8860 C   0  0  0  0  0  3  0  0  0  0  0  0
-   37.2950  -44.0350   76.3430 C   0  0  0  0  0  3  0  0  0  0  0  0
-   38.1580  -45.0670   76.0130 C   0  0  0  0  0  3  0  0  0  0  0  0
-   37.7030  -46.1140   75.2350 C   0  0  0  0  0  3  0  0  0  0  0  0
-   36.3900  -46.1320   74.7760 C   0  0  0  0  0  3  0  0  0  0  0  0
-   30.1430  -45.1290   73.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
-   29.2510  -43.3800   71.9090 C   0  0  0  0  0  1  0  0  0  0  0  0
-   29.8790  -44.7650   71.8710 C   0  0  2  0  0  3  0  0  0  0  0  0
-   28.9750  -45.8380   71.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.4260  -45.5710   70.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
-   28.8580  -46.9120   71.8930 O   0  0  0  0  0  1  0  0  0  0  0  0
+   31.4720  -45.0480   73.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.4490  -45.6890   72.9100 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.7640  -45.7080   73.3520 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.1370  -45.0910   74.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.1320  -44.4530   75.2930 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.8120  -44.4260   74.8690 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.5500  -45.1060   75.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.0870  -44.0380   75.7590 C   0  0  0  0  0  3  0  0  0  0  0  0
+   37.4030  -44.0680   76.2050 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.2060  -45.1610   75.9460 C   0  0  0  0  0  3  0  0  0  0  0  0
+   37.6950  -46.2290   75.2270 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.3800  -46.2020   74.7790 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.1710  -45.0350   73.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.5090  -43.2950   71.7650 C   0  0  0  0  0  1  0  0  0  0  0  0
+   29.9270  -44.7550   71.8430 C   0  0  2  0  0  3  0  0  0  0  0  0
+   28.8610  -45.7310   71.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.7970  -46.8450   71.9110 O   0  0  0  0  0  1  0  0  0  0  0  0
+   28.1360  -45.3510   70.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
   1  6  1  0  0  0  0
   2  3  1  0  0  0  0
   2  1  2  0  0  0  0
@@ -179,14 +187,18 @@
  15 14  1  1  0  0  0
  15 13  1  0  0  0  0
  16 15  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 16  2  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 3
 
 >  <REMARK>
- VINA RESULT:      -5.8      3.605      7.128
+ VINA RESULT:    -5.755      3.635      7.293
+ INTER + INTRA:          -7.700
+ INTER:                  -7.033
+ INTRA:                  -0.667
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -202,62 +214,66 @@
 F 4
 
 >  <SCORE>
--5.8
+-5.755
 
 >  <RMSD_LB>
-3.605
+3.635
 
 >  <RMSD_UB>
-7.128
+7.293
 
 $$$$
 =
- OpenBabel07272015383D
+ OpenBabel11082111323D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   34.0470  -41.9620   78.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.0270  -42.8940   78.6480 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.8040  -43.7600   77.5880 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.6180  -43.7290   76.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.6510  -42.7810   77.2000 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.8580  -41.9050   78.2550 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.4020  -44.6730   75.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.1840  -45.3420   75.5520 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.9750  -46.2280   74.5030 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.9850  -46.4700   73.5870 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.1960  -45.8190   73.7190 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.4080  -44.9330   74.7690 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.2400  -41.0830   80.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
-   35.8990  -39.5050   79.4490 C   0  0  0  0  0  1  0  0  0  0  0  0
-   34.4180  -39.7020   79.7310 C   0  0  2  0  0  3  0  0  0  0  0  0
-   33.9040  -38.9060   80.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.6660  -38.8080   81.9090 O   0  0  0  0  0  1  0  0  0  0  0  0
-   32.7710  -38.3940   80.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2  1  1  0  0  0  0
-  3  2  2  0  0  0  0
-  4  5  2  0  0  0  0
-  4  3  1  0  0  0  0
-  5  6  1  0  0  0  0
-  6  1  2  0  0  0  0
-  7  4  1  0  0  0  0
-  8  7  1  0  0  0  0
-  9  8  2  0  0  0  0
- 10 11  2  0  0  0  0
- 10  9  1  0  0  0  0
- 11 12  1  0  0  0  0
- 12  7  2  0  0  0  0
- 15 14  1  1  0  0  0
+   29.8880  -45.4230   72.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.9900  -46.2270   71.8500 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.1430  -46.1140   72.6110 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.2310  -45.2010   73.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.1060  -44.4060   73.9330 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.9430  -44.5070   73.1850 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.4690  -45.0730   74.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.7200  -45.4540   73.9940 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.8670  -45.3240   74.7680 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.7950  -44.8060   76.0460 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.5670  -44.4230   76.5600 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.4180  -44.5520   75.7890 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.7500  -45.5440   71.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.2460  -44.2620   69.4530 C   0  0  0  0  0  1  0  0  0  0  0  0
+   28.8770  -45.5520   69.9530 C   0  0  2  0  0  3  0  0  0  0  0  0
+   28.1970  -46.8160   69.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.8390  -47.8830   69.4870 O   0  0  0  0  0  1  0  0  0  0  0  0
+   27.0450  -46.6900   68.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  2  1  2  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  2  0  0  0  0
+  4  5  1  0  0  0  0
+  4  7  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7 12  1  0  0  0  0
+  8  7  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 12 11  2  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
  15 13  1  0  0  0  0
- 15 16  1  0  0  0  0
  16 17  1  0  0  0  0
+ 16 15  1  0  0  0  0
  18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 4
 
 >  <REMARK>
- VINA RESULT:      -5.7      4.132      5.378
+ VINA RESULT:    -5.684      4.412      7.709
+ INTER + INTRA:          -7.612
+ INTER:                  -6.951
+ INTRA:                  -0.661
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -273,62 +289,66 @@
 F 4
 
 >  <SCORE>
--5.7
+-5.684
 
 >  <RMSD_LB>
-4.132
+4.412
 
 >  <RMSD_UB>
-5.378
+7.709
 
 $$$$
 =
- OpenBabel07272015383D
+ OpenBabel11082111323D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   35.1110  -44.9490   75.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.3340  -44.3260   76.1500 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.9820  -44.1290   75.9120 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.3710  -44.5360   74.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.1790  -45.1590   73.7570 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.5320  -45.3670   73.9790 C   0  0  0  0  0  3  0  0  0  0  0  0
-   30.9150  -44.3100   74.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.3330  -44.6040   73.2480 C   0  0  0  0  0  3  0  0  0  0  0  0
-   28.9790  -44.3920   73.0200 C   0  0  0  0  0  3  0  0  0  0  0  0
-   28.1780  -43.8730   74.0240 C   0  0  0  0  0  3  0  0  0  0  0  0
-   28.7330  -43.5780   75.2540 C   0  0  0  0  0  3  0  0  0  0  0  0
-   30.0870  -43.7890   75.4850 C   0  0  0  0  0  3  0  0  0  0  0  0
-   36.4550  -45.1650   75.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
-   38.4810  -45.7510   74.3210 C   0  0  0  0  0  1  0  0  0  0  0  0
-   37.3810  -44.7040   74.4070 C   0  0  2  0  0  3  0  0  0  0  0  0
-   37.8700  -43.3270   74.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   38.9280  -43.2880   75.5070 O   0  0  0  0  0  1  0  0  0  0  0  0
-   37.1950  -42.3360   74.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1  2  1  0  0  0  0
-  3  2  2  0  0  0  0
-  4  3  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5  4  2  0  0  0  0
-  6  1  2  0  0  0  0
-  7  4  1  0  0  0  0
-  7 12  1  0  0  0  0
-  8  7  2  0  0  0  0
-  9  8  1  0  0  0  0
-  9 10  2  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  2  0  0  0  0
- 15 14  1  1  0  0  0
+   35.3500  -45.2210   74.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.3590  -45.4960   73.6940 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.0400  -45.1610   73.9650 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.6770  -44.5500   75.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.6970  -44.2890   76.0980 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.0210  -44.6130   75.8440 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.2600  -44.1890   75.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.7700  -44.1720   76.7790 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.4490  -43.8280   77.0430 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.5950  -43.4870   76.0130 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.0590  -43.4980   74.7080 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.3780  -43.8420   74.4410 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.6550  -45.5620   74.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
+   37.7220  -43.9640   72.9810 C   0  0  0  0  0  1  0  0  0  0  0  0
+   37.6500  -44.5450   74.3850 C   0  0  2  0  0  3  0  0  0  0  0  0
+   38.9520  -45.1860   74.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
+   39.1810  -46.3600   74.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
+   39.6930  -44.4940   75.5810 O   0  0  0  0  0  1  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  2  3  1  0  0  0  0
+  2  1  2  0  0  0  0
+  3  4  2  0  0  0  0
+  4  7  1  0  0  0  0
+  4  5  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 12  7  2  0  0  0  0
+ 13 15  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
  15 16  1  0  0  0  0
- 15 13  1  0  0  0  0
- 16 17  1  0  0  0  0
- 18 16  2  0  0  0  0
+ 16 18  1  0  0  0  0
+ 17 16  2  0  0  0  0
 M  END
 >  <MODEL>
 5
 
 >  <REMARK>
- VINA RESULT:      -5.7      1.315      2.281
+ VINA RESULT:    -5.628      2.153      3.232
+ INTER + INTRA:          -7.543
+ INTER:                  -6.906
+ INTRA:                  -0.637
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -344,62 +364,66 @@
 F 4
 
 >  <SCORE>
--5.7
+-5.628
 
 >  <RMSD_LB>
-1.315
+2.153
 
 >  <RMSD_UB>
-2.281
+3.232
 
 $$$$
 =
- OpenBabel07272015383D
+ OpenBabel11082111323D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   35.8460  -45.0340   75.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.6920  -45.6730   74.4190 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.4450  -45.6830   73.8140 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.3280  -45.0720   74.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.5150  -44.4400   75.6400 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.7560  -44.4170   76.2580 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.9960  -45.0990   73.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.7080  -46.0500   72.7500 C   0  0  0  0  0  3  0  0  0  0  0  0
-   30.4730  -46.0800   72.1140 C   0  0  0  0  0  3  0  0  0  0  0  0
-   29.5000  -45.1510   72.4440 C   0  0  0  0  0  3  0  0  0  0  0  0
-   29.7640  -44.2030   73.4140 C   0  0  0  0  0  3  0  0  0  0  0  0
-   30.9990  -44.1710   74.0510 C   0  0  0  0  0  3  0  0  0  0  0  0
-   37.0740  -45.0010   76.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
-   37.3100  -43.1220   74.8630 C   0  0  0  0  0  1  0  0  0  0  0  0
-   38.0060  -43.9940   75.8950 C   0  0  2  0  0  3  0  0  0  0  0  0
-   39.2570  -44.6950   75.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
-   40.3510  -44.3150   75.8320 O   0  0  0  0  0  1  0  0  0  0  0  0
-   39.1030  -45.6070   74.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
+   31.8300  -44.9110   74.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.5120  -45.6370   73.2890 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.8890  -45.7830   73.3740 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.6180  -45.2100   74.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.9030  -44.4850   75.3880 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.5270  -44.3320   75.3210 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.0990  -45.3610   74.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.6820  -46.4760   75.1330 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.0640  -46.6080   75.2110 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.8900  -45.6400   74.6750 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.3350  -44.5270   74.0650 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.9540  -44.3930   73.9860 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.4630  -44.7730   74.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.6050  -43.3530   74.4840 C   0  0  0  0  0  1  0  0  0  0  0  0
+   29.9300  -43.5180   73.7570 C   0  0  2  0  0  3  0  0  0  0  0  0
+   29.8030  -43.5410   72.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.9170  -44.2640   71.7400 O   0  0  0  0  0  1  0  0  0  0  0  0
+   30.6100  -42.8440   71.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
   1  6  1  0  0  0  0
-  1 13  1  0  0  0  0
+  2  3  1  0  0  0  0
   2  1  2  0  0  0  0
   3  4  2  0  0  0  0
-  3  2  1  0  0  0  0
+  4  7  1  0  0  0  0
   4  5  1  0  0  0  0
-  5  6  2  0  0  0  0
-  7 12  1  0  0  0  0
-  7  4  1  0  0  0  0
-  8  7  2  0  0  0  0
-  9 10  2  0  0  0  0
-  9  8  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  2  0  0  0  0
- 15 14  1  6  0  0  0
+  6  5  2  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 12  7  2  0  0  0  0
+ 13  1  1  0  0  0  0
  15 13  1  0  0  0  0
- 16 17  1  0  0  0  0
+ 15 14  1  1  0  0  0
  16 15  1  0  0  0  0
+ 17 16  1  0  0  0  0
  18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 6
 
 >  <REMARK>
- VINA RESULT:      -5.5      1.448      2.150
+ VINA RESULT:    -5.566      3.268      6.816
+ INTER + INTRA:          -7.467
+ INTER:                  -6.864
+ INTRA:                  -0.603
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -415,37 +439,37 @@
 F 4
 
 >  <SCORE>
--5.5
+-5.566
 
 >  <RMSD_LB>
-1.448
+3.268
 
 >  <RMSD_UB>
-2.150
+6.816
 
 $$$$
 =
- OpenBabel07272015383D
+ OpenBabel11082111323D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   35.8220  -42.1190   77.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.9570  -40.7360   77.3540 C   0  0  0  0  0  3  0  0  0  0  0  0
-   35.3760  -40.0820   78.4290 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.6510  -40.7690   79.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.5330  -42.1580   79.2780 C   0  0  0  0  0  3  0  0  0  0  0  0
-   35.1100  -42.8300   78.2110 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.0340  -40.0410   80.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.8230  -39.3020   81.4470 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.2590  -38.6250   82.5220 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.8920  -38.6800   82.7370 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.0950  -39.4040   81.8720 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.6560  -40.0830   80.7960 C   0  0  0  0  0  3  0  0  0  0  0  0
-   36.3930  -42.8000   76.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
-   37.9830  -44.5450   76.2410 C   0  0  0  0  0  1  0  0  0  0  0  0
-   36.4980  -44.2170   76.2720 C   0  0  2  0  0  3  0  0  0  0  0  0
-   35.7090  -44.8040   75.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.2130  -45.7810   74.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
-   34.6110  -44.2830   74.8280 O   0  0  0  0  0  1  0  0  0  0  0  0
+   36.0730  -42.0880   76.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.2330  -40.7130   77.0420 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.6920  -40.0890   78.1560 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.9800  -40.8120   79.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.8350  -42.1930   78.9210 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.3720  -42.8340   77.8150 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.3940  -40.1470   80.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.0390  -40.2790   80.6420 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.5070  -39.6580   81.7670 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.3120  -38.9030   82.5970 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.6570  -38.7590   82.2980 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.1910  -39.3780   81.1750 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.6130  -42.6930   75.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
+   38.7030  -43.7850   75.6280 C   0  0  0  0  0  1  0  0  0  0  0  0
+   37.2190  -43.9730   75.9010 C   0  0  2  0  0  3  0  0  0  0  0  0
+   36.5250  -44.9230   74.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.6700  -46.1480   75.1130 O   0  0  0  0  0  1  0  0  0  0  0  0
+   35.8730  -44.4050   74.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   1  2  2  0  0  0  0
   1  6  1  0  0  0  0
   2  3  1  0  0  0  0
@@ -453,24 +477,28 @@
   4  7  1  0  0  0  0
   5  4  1  0  0  0  0
   6  5  2  0  0  0  0
-  7 12  2  0  0  0  0
-  7  8  1  0  0  0  0
-  8  9  2  0  0  0  0
-  9 10  1  0  0  0  0
- 11 10  2  0  0  0  0
- 12 11  1  0  0  0  0
+  7  8  2  0  0  0  0
+  7 12  1  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 11 10  1  0  0  0  0
+ 12 11  2  0  0  0  0
  13 15  1  0  0  0  0
  13  1  1  0  0  0  0
  15 14  1  6  0  0  0
+ 16 17  1  0  0  0  0
  16 15  1  0  0  0  0
- 17 16  2  0  0  0  0
- 18 16  1  0  0  0  0
+ 18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 7
 
 >  <REMARK>
- VINA RESULT:      -5.2      5.042      7.639
+ VINA RESULT:    -5.054      4.898      7.558
+ INTER + INTRA:          -6.834
+ INTER:                  -6.216
+ INTRA:                  -0.618
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -486,62 +514,66 @@
 F 4
 
 >  <SCORE>
--5.2
+-5.054
 
 >  <RMSD_LB>
-5.042
+4.898
 
 >  <RMSD_UB>
-7.639
+7.558
 
 $$$$
 =
- OpenBabel07272015383D
+ OpenBabel11082111323D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   33.9370  -44.1400   76.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.9940  -43.6930   77.4190 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.8080  -42.5880   78.2350 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.5870  -41.9000   78.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.5440  -42.3730   77.4820 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.7100  -43.4790   76.6620 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.4140  -40.7120   79.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.4640  -40.2590   79.9780 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.3110  -39.1570   80.8110 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.0990  -38.4880   80.8610 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.0490  -38.9180   80.0730 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.1990  -40.0210   79.2400 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.0870  -45.2390   75.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
-   33.6280  -46.0800   73.6550 C   0  0  0  0  0  1  0  0  0  0  0  0
-   34.4040  -45.0340   74.4410 C   0  0  2  0  0  3  0  0  0  0  0  0
-   35.9180  -45.1470   74.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.4550  -46.1740   74.7550 O   0  0  0  0  0  1  0  0  0  0  0  0
-   36.5160  -44.2200   73.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1  6  2  0  0  0  0
-  1  2  1  0  0  0  0
-  2  3  2  0  0  0  0
-  3  4  1  0  0  0  0
-  4  7  1  0  0  0  0
-  5  4  2  0  0  0  0
-  6  5  1  0  0  0  0
-  7 12  2  0  0  0  0
-  7  8  1  0  0  0  0
-  8  9  2  0  0  0  0
-  9 10  1  0  0  0  0
- 11 10  2  0  0  0  0
- 12 11  1  0  0  0  0
- 13  1  1  0  0  0  0
+   35.0670  -40.4790   79.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.8110  -40.2590   77.8560 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.1340  -41.3250   77.0300 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.7280  -42.6310   77.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9820  -42.8200   78.5070 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.6480  -41.7650   79.3430 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.0730  -43.7830   76.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.3650  -44.3200   76.4220 C   0  0  0  0  0  3  0  0  0  0  0  0
+   37.6720  -45.3970   75.5980 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.7010  -45.9660   74.7980 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.4150  -45.4490   74.8110 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.1060  -44.3720   75.6330 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.7570  -39.4100   79.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
+   32.5970  -38.4940   80.0970 C   0  0  0  0  0  1  0  0  0  0  0  0
+   33.6020  -39.4920   80.6530 C   0  0  2  0  0  3  0  0  0  0  0  0
+   34.0380  -39.1980   82.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.1750  -38.7150   82.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
+   33.2290  -39.4780   82.9910 O   0  0  0  0  0  1  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1 13  1  0  0  0  0
+  2  1  2  0  0  0  0
+  3  4  2  0  0  0  0
+  3  2  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  7  4  1  0  0  0  0
+  8  7  1  0  0  0  0
+  9  8  2  0  0  0  0
+ 10 11  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 12  7  2  0  0  0  0
+ 13 15  1  0  0  0  0
  15 14  1  6  0  0  0
- 15 13  1  0  0  0  0
- 16 15  1  0  0  0  0
- 16 17  1  0  0  0  0
- 18 16  2  0  0  0  0
+ 15 16  1  0  0  0  0
+ 16 17  2  0  0  0  0
+ 16 18  1  0  0  0  0
 M  END
 >  <MODEL>
 8
 
 >  <REMARK>
- VINA RESULT:      -5.1      4.047      6.722
+ VINA RESULT:    -5.021      4.808      7.215
+ INTER + INTRA:          -6.794
+ INTER:                  -6.177
+ INTRA:                  -0.616
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -557,44 +589,44 @@
 F 4
 
 >  <SCORE>
--5.1
+-5.021
 
 >  <RMSD_LB>
-4.047
+4.808
 
 >  <RMSD_UB>
-6.722
+7.215
 
 $$$$
 =
- OpenBabel07272015383D
+ OpenBabel11082111323D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   34.7830  -43.5140   77.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.4850  -42.9340   78.5520 C   0  0  0  0  0  3  0  0  0  0  0  0
-   34.8800  -41.9340   79.2970 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.5800  -41.4840   79.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.9010  -42.0860   77.9530 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.4900  -43.0900   77.1990 C   0  0  0  0  0  3  0  0  0  0  0  0
-   32.9520  -40.4040   79.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.6620  -39.9490   79.5500 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.0700  -38.9400   80.3000 C   0  0  0  0  0  3  0  0  0  0  0  0
-   31.7620  -38.3580   81.3500 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.0380  -38.7940   81.6500 C   0  0  0  0  0  3  0  0  0  0  0  0
-   33.6320  -39.8030   80.9010 C   0  0  0  0  0  3  0  0  0  0  0  0
-   35.3540  -44.5150   76.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
-   35.8330  -45.5620   74.6810 C   0  0  0  0  0  1  0  0  0  0  0  0
-   35.7350  -44.2270   75.4010 C   0  0  2  0  0  3  0  0  0  0  0  0
-   37.0480  -43.4510   75.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.0400  -42.2980   74.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
-   38.0320  -44.0110   75.9720 O   0  0  0  0  0  1  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  2  3  2  0  0  0  0
-  4  3  1  0  0  0  0
+   35.9180  -43.7410   76.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.4970  -42.4730   76.7170 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.9420  -41.4470   77.4660 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.8020  -41.6540   78.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.2420  -42.9390   78.2540 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.7850  -43.9780   77.5140 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.1990  -40.5530   79.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.9130  -40.0720   78.7940 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.3600  -39.0500   79.5580 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.0710  -38.4950   80.6040 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.3470  -38.9560   80.8840 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.9020  -39.9770   80.1220 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.4790  -44.7490   75.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
+   35.2510  -45.5320   74.1300 C   0  0  0  0  0  1  0  0  0  0  0  0
+   36.4170  -44.6610   74.5700 C   0  0  2  0  0  3  0  0  0  0  0  0
+   37.7680  -45.1100   74.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.2270  -46.1950   74.4260 O   0  0  0  0  0  1  0  0  0  0  0  0
+   38.3290  -44.3480   73.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  2  1  2  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  2  0  0  0  0
+  4  5  1  0  0  0  0
   4  7  1  0  0  0  0
-  5  4  2  0  0  0  0
-  6  1  2  0  0  0  0
-  6  5  1  0  0  0  0
+  6  5  2  0  0  0  0
   7 12  1  0  0  0  0
   8  7  2  0  0  0  0
   8  9  1  0  0  0  0
@@ -603,16 +635,20 @@
  12 11  2  0  0  0  0
  13  1  1  0  0  0  0
  15 14  1  6  0  0  0
- 15 16  1  0  0  0  0
  15 13  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 16  2  0  0  0  0
+ 16 17  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 9
 
 >  <REMARK>
- VINA RESULT:      -5.0      4.531      6.799
+ VINA RESULT:    -4.647      4.120      6.702
+ INTER + INTRA:          -6.333
+ INTER:                  -5.734
+ INTRA:                  -0.599
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -628,12 +664,12 @@
 F 4
 
 >  <SCORE>
--5.0
+-4.647
 
 >  <RMSD_LB>
-4.531
+4.120
 
 >  <RMSD_UB>
-6.799
+6.702
 
 $$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ligand_docked_opt.sdf	Tue Dec 21 14:18:33 2021 +0000
@@ -0,0 +1,1500 @@
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   29.7070  -45.4080   71.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.7920  -46.2730   71.7870 C   0  0  0  0  0  3  0  0  0  0  0  0
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+   29.7300  -44.3900   72.8650 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.1380  -44.9330   74.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.0100  -44.4490   75.7680 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.1240  -44.3000   76.5870 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.3810  -44.6360   76.1270 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.5320  -45.1170   74.8370 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.4210  -45.2670   74.0160 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.6170  -45.5710   71.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.3460  -44.6160   68.9450 C   0  0  0  0  0  1  0  0  0  0  0  0
+   28.8390  -45.8360   69.7070 C   0  0  2  0  0  3  0  0  0  0  0  0
+   28.0990  -47.1240   69.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.7480  -48.1880   69.3730 O   0  0  0  0  0  1  0  0  0  0  0  0
+   26.8920  -47.0200   69.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
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+ 15 13  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+1
+
+>  <REMARK>
+ VINA RESULT:    -5.172      0.000      0.000
+ INTER + INTRA:          -7.229
+ INTER:                  -6.351
+ INTRA:                  -0.878
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-5.172
+
+>  <RMSD_LB>
+0.000
+
+>  <RMSD_UB>
+0.000
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   34.4560  -44.6880   75.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.5320  -45.2460   74.0160 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.3780  -45.4020   73.2620 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.1270  -45.0120   73.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.0840  -44.4560   75.0420 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.2260  -44.2890   75.8090 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.8820  -45.1790   72.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.7300  -44.4350   73.2230 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.5780  -44.5960   72.4600 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.5540  -45.4920   71.4100 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.6840  -46.2400   71.1230 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.8360  -46.0820   71.8830 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.6100  -44.5410   76.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
+   37.8880  -45.1540   75.9360 C   0  0  0  0  0  1  0  0  0  0  0  0
+   36.8230  -44.2400   75.3500 C   0  0  2  0  0  3  0  0  0  0  0  0
+   37.1060  -42.7530   75.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.3280  -42.1070   76.2770 O   0  0  0  0  0  1  0  0  0  0  0  0
+   38.0930  -42.2820   74.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1 13  1  0  0  0  0
+  2  1  2  0  0  0  0
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+  3  2  1  0  0  0  0
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+ 11 10  2  0  0  0  0
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+ 15 16  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 15 13  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+2
+
+>  <REMARK>
+ VINA RESULT:    -5.033      4.325      7.701
+ INTER + INTRA:          -7.057
+ INTER:                  -6.187
+ INTRA:                  -0.870
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-5.033
+
+>  <RMSD_LB>
+4.325
+
+>  <RMSD_UB>
+7.701
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   34.4700  -44.7010   75.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.2470  -44.2850   75.7950 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.0890  -44.4400   75.0490 C   0  0  0  0  0  3  0  0  0  0  0  0
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+   33.3630  -45.4120   73.2670 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.5310  -45.2680   74.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.8750  -45.1730   72.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.7980  -46.1080   71.9210 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.6320  -46.2580   71.1790 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.5200  -45.4890   71.4600 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.5740  -44.5560   72.4830 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.7380  -44.4040   73.2260 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.6130  -44.5380   76.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
+   37.8900  -45.1570   75.9520 C   0  0  0  0  0  1  0  0  0  0  0  0
+   36.8340  -44.2400   75.3560 C   0  0  2  0  0  3  0  0  0  0  0  0
+   37.1190  -42.7540   75.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.3270  -42.1030   76.2650 O   0  0  0  0  0  1  0  0  0  0  0  0
+   38.1210  -42.2890   74.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1 13  1  0  0  0  0
+  3  2  2  0  0  0  0
+  4  3  1  0  0  0  0
+  5  4  2  0  0  0  0
+  5  6  1  0  0  0  0
+  6  1  2  0  0  0  0
+  7 12  1  0  0  0  0
+  7  4  1  0  0  0  0
+  8  7  2  0  0  0  0
+  9 10  2  0  0  0  0
+  9  8  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 11 12  2  0  0  0  0
+ 15 16  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 15 13  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+3
+
+>  <REMARK>
+ VINA RESULT:    -5.018      4.326      7.854
+ INTER + INTRA:          -7.038
+ INTER:                  -6.159
+ INTRA:                  -0.880
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-5.018
+
+>  <RMSD_LB>
+4.326
+
+>  <RMSD_UB>
+7.854
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   35.0480  -45.1380   74.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.8570  -44.5750   75.6960 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.5780  -44.2420   76.1160 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.4630  -44.4560   75.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.6880  -45.0210   74.0320 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.9590  -45.3640   73.5970 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.0850  -44.0970   75.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.7180  -44.1400   77.0900 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.4320  -43.7980   77.4910 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.4910  -43.3990   76.5630 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.8320  -43.3490   75.2210 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.1170  -43.6910   74.8170 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.3250  -45.4610   74.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
+   37.7390  -43.8990   72.9670 C   0  0  0  0  0  1  0  0  0  0  0  0
+   37.3800  -44.5440   74.2970 C   0  0  2  0  0  3  0  0  0  0  0  0
+   38.5240  -45.3280   74.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.9890  -44.9030   76.0100 O   0  0  0  0  0  1  0  0  0  0  0  0
+   38.9280  -46.3350   74.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
+  4  7  1  0  0  0  0
+  4  3  1  0  0  0  0
+  5  4  2  0  0  0  0
+  6  5  1  0  0  0  0
+  6  1  2  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 12  7  2  0  0  0  0
+ 13 15  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 15 16  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+4
+
+>  <REMARK>
+ VINA RESULT:    -4.495      4.846      7.511
+ INTER + INTRA:          -6.394
+ INTER:                  -5.488
+ INTRA:                  -0.906
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-4.495
+
+>  <RMSD_LB>
+4.846
+
+>  <RMSD_UB>
+7.511
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   31.8690  -44.7830   74.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.5940  -44.3560   75.8830 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.9780  -44.4450   75.8780 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.6710  -44.9600   74.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.9130  -45.3820   73.6740 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.5290  -45.2990   73.6590 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.1600  -45.0590   74.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.8140  -46.2640   75.0420 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.2020  -46.3450   75.0230 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.9640  -45.2340   74.7210 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.3370  -44.0290   74.4450 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.9500  -43.9460   74.4640 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.4940  -44.6920   74.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.9610  -43.1140   75.6490 C   0  0  0  0  0  1  0  0  0  0  0  0
+   29.8870  -43.4410   74.4880 C   0  0  2  0  0  3  0  0  0  0  0  0
+   29.1720  -43.5880   73.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.4880  -44.6150   72.9650 O   0  0  0  0  0  1  0  0  0  0  0  0
+   29.3360  -42.6740   72.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1 13  1  0  0  0  0
+  1  2  1  0  0  0  0
+  3  2  2  0  0  0  0
+  4  3  1  0  0  0  0
+  5  4  2  0  0  0  0
+  6  5  1  0  0  0  0
+  6  1  2  0  0  0  0
+  7  4  1  0  0  0  0
+  7  8  1  0  0  0  0
+  9  8  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12  7  2  0  0  0  0
+ 15 13  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 16 15  1  0  0  0  0
+ 17 16  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+5
+
+>  <REMARK>
+ VINA RESULT:    -4.456      2.802      4.420
+ INTER + INTRA:          -6.346
+ INTER:                  -5.471
+ INTRA:                  -0.874
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-4.456
+
+>  <RMSD_LB>
+2.802
+
+>  <RMSD_UB>
+4.420
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   30.1590  -45.1730   72.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.3110  -44.2370   73.8150 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.5220  -44.1350   74.4820 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.6070  -44.9580   74.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.4220  -45.8900   73.1210 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.2200  -46.0040   72.4410 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.9120  -44.8540   74.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.9860  -44.4110   76.1930 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.2080  -44.3250   76.8500 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.3760  -44.6840   76.2070 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.3260  -45.1240   74.8940 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.1060  -45.2120   74.2350 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.9490  -45.2650   72.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.0620  -43.8110   70.5050 C   0  0  0  0  0  1  0  0  0  0  0  0
+   28.9120  -45.0510   70.7340 C   0  0  2  0  0  3  0  0  0  0  0  0
+   28.3490  -46.3150   70.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.3030  -47.3490   70.7850 O   0  0  0  0  0  1  0  0  0  0  0  0
+   27.9880  -46.2290   68.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
+  4  3  1  0  0  0  0
+  4  7  1  0  0  0  0
+  5  4  2  0  0  0  0
+  6  1  2  0  0  0  0
+  6  5  1  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12  7  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 15 13  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+6
+
+>  <REMARK>
+ VINA RESULT:    -4.431      1.027      1.596
+ INTER + INTRA:          -6.314
+ INTER:                  -5.451
+ INTRA:                  -0.863
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-4.431
+
+>  <RMSD_LB>
+1.027
+
+>  <RMSD_UB>
+1.596
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   33.6480  -44.6160   75.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.3170  -44.2060   75.6710 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.5960  -44.3490   74.4950 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.1780  -44.8980   73.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.5190  -45.2990   73.4280 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.2550  -45.1670   74.5950 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.4070  -45.0540   72.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.4920  -44.1080   71.0500 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.7730  -44.2680   69.8710 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.9660  -45.3730   69.6870 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.8660  -46.3220   70.6920 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.5830  -46.1640   71.8720 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.3530  -44.4640   76.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
+   36.4970  -43.4750   76.8640 C   0  0  0  0  0  1  0  0  0  0  0  0
+   35.0210  -43.2310   77.1390 C   0  0  2  0  0  3  0  0  0  0  0  0
+   34.7180  -42.8180   78.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.5670  -42.4160   78.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
+   35.6550  -42.8950   79.3940 O   0  0  0  0  0  1  0  0  0  0  0  0
+  1 13  1  0  0  0  0
+  2  1  1  0  0  0  0
+  3  2  2  0  0  0  0
+  4  5  2  0  0  0  0
+  4  3  1  0  0  0  0
+  5  6  1  0  0  0  0
+  6  1  2  0  0  0  0
+  7  4  1  0  0  0  0
+  8  7  2  0  0  0  0
+  9  8  1  0  0  0  0
+ 10  9  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 11 12  2  0  0  0  0
+ 12  7  1  0  0  0  0
+ 13 15  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 15 16  1  0  0  0  0
+ 16 17  2  0  0  0  0
+ 16 18  1  0  0  0  0
+M  END
+>  <MODEL>
+7
+
+>  <REMARK>
+ VINA RESULT:    -4.316      4.223      7.874
+ INTER + INTRA:          -6.172
+ INTER:                  -5.375
+ INTRA:                  -0.797
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-4.316
+
+>  <RMSD_LB>
+4.223
+
+>  <RMSD_UB>
+7.874
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   33.8680  -41.9590   79.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.8200  -42.8590   78.5640 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.5510  -43.6120   77.4310 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.3340  -43.4920   76.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.3960  -42.5790   77.2530 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.6490  -41.8160   78.3830 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.0380  -44.3000   75.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.0330  -45.0440   74.8870 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.7420  -45.7980   73.7550 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.4580  -45.8340   73.2480 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.4570  -45.1040   73.8690 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.7450  -44.3490   74.9990 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.1480  -41.2200   80.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
+   36.0900  -39.8990   80.4150 C   0  0  0  0  0  1  0  0  0  0  0  0
+   34.6230  -39.8870   80.0130 C   0  0  2  0  0  3  0  0  0  0  0  0
+   33.7510  -38.9830   80.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.1550  -38.7150   82.0280 O   0  0  0  0  0  1  0  0  0  0  0  0
+   32.6800  -38.5860   80.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1 13  1  0  0  0  0
+  2  1  1  0  0  0  0
+  3  2  2  0  0  0  0
+  4  5  2  0  0  0  0
+  4  3  1  0  0  0  0
+  5  6  1  0  0  0  0
+  6  1  2  0  0  0  0
+  7  4  1  0  0  0  0
+  8  7  2  0  0  0  0
+  9  8  1  0  0  0  0
+ 10  9  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 11 12  2  0  0  0  0
+ 12  7  1  0  0  0  0
+ 15 13  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 15 16  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+8
+
+>  <REMARK>
+ VINA RESULT:    -4.269      6.047      9.402
+ INTER + INTRA:          -6.115
+ INTER:                  -5.252
+ INTRA:                  -0.863
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-4.269
+
+>  <RMSD_LB>
+6.047
+
+>  <RMSD_UB>
+9.402
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   31.8630  -44.2790   75.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.8100  -43.9320   76.5970 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.1500  -44.2170   76.3810 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.5790  -44.8520   75.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.6030  -45.1890   74.2600 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.2590  -44.9100   74.4580 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.0190  -45.1620   74.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.5500  -46.4260   75.2450 C   0  0  0  0  0  3  0  0  0  0  0  0
+   37.8920  -46.7040   75.0130 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.7280  -45.7340   74.4950 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.2240  -44.4750   74.2150 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.8830  -44.1950   74.4460 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.5360  -43.9930   75.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.0950  -43.9060   77.7340 C   0  0  0  0  0  1  0  0  0  0  0  0
+   30.1950  -43.1750   76.9800 C   0  0  2  0  0  3  0  0  0  0  0  0
+   29.7750  -41.8110   76.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.4860  -40.8290   76.7320 O   0  0  0  0  0  1  0  0  0  0  0  0
+   28.7350  -41.7700   75.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1 13  1  0  0  0  0
+  1  2  1  0  0  0  0
+  3  2  2  0  0  0  0
+  4  3  1  0  0  0  0
+  5  6  1  0  0  0  0
+  5  4  2  0  0  0  0
+  6  1  2  0  0  0  0
+  7  4  1  0  0  0  0
+  7  8  1  0  0  0  0
+  9  8  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12  7  2  0  0  0  0
+ 13 15  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 16 17  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+9
+
+>  <REMARK>
+ VINA RESULT:    -4.086      4.322      5.863
+ INTER + INTRA:          -5.889
+ INTER:                  -5.041
+ INTRA:                  -0.848
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-4.086
+
+>  <RMSD_LB>
+4.322
+
+>  <RMSD_UB>
+5.863
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   32.4850  -43.9120   76.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.6760  -42.8460   76.6220 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.1350  -41.9410   77.5670 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.4030  -42.0740   78.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.1920  -43.1570   77.7360 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.7520  -44.0700   76.7900 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.9020  -41.1040   79.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.0380  -40.5050   80.0890 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.5170  -39.6080   81.0370 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.8620  -39.2960   81.0900 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.7340  -39.8770   80.1850 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.2590  -40.7740   79.2360 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.0150  -44.8050   75.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
+   31.0070  -44.9090   73.1620 C   0  0  0  0  0  1  0  0  0  0  0  0
+   32.2780  -44.5550   73.9190 C   0  0  2  0  0  3  0  0  0  0  0  0
+   33.4900  -45.3920   73.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.5210  -44.7870   73.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
+   33.3590  -46.6310   73.5620 O   0  0  0  0  0  1  0  0  0  0  0  0
+  1  2  2  0  0  0  0
+  1  6  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  2  0  0  0  0
+  4  7  1  0  0  0  0
+  5  4  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7 12  2  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 15 13  1  0  0  0  0
+ 16 18  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 17 16  2  0  0  0  0
+M  END
+>  <MODEL>
+10
+
+>  <REMARK>
+ VINA RESULT:    -3.864      4.198      6.358
+ INTER + INTRA:          -5.614
+ INTER:                  -4.819
+ INTRA:                  -0.795
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-3.864
+
+>  <RMSD_LB>
+4.198
+
+>  <RMSD_UB>
+6.358
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   31.3580  -45.5460   72.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.5990  -44.6090   73.5480 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.1250  -44.0020   74.6780 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.4100  -44.3120   75.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.1470  -45.2590   74.4160 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.6400  -45.8740   73.2820 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.9800  -43.6630   76.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.2490  -44.0020   76.8390 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.7710  -43.3860   77.9710 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.0470  -42.4170   78.6380 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.7880  -42.0670   78.1780 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.2640  -42.6810   77.0480 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.8220  -46.1430   71.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.9500  -46.5230   70.3400 C   0  0  0  0  0  1  0  0  0  0  0  0
+   29.8050  -45.4560   71.0070 C   0  0  2  0  0  3  0  0  0  0  0  0
+   30.4930  -44.5120   70.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.1240  -43.3210   70.0120 O   0  0  0  0  0  1  0  0  0  0  0  0
+   31.3700  -45.0040   69.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  2  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
+  3  4  1  0  0  0  0
+  4  7  1  0  0  0  0
+  5  4  2  0  0  0  0
+  6  5  1  0  0  0  0
+  7  8  2  0  0  0  0
+  7 12  1  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 11 10  1  0  0  0  0
+ 12 11  2  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 15 13  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 17 16  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+11
+
+>  <REMARK>
+ VINA RESULT:    -3.815      1.952      3.250
+ INTER + INTRA:          -5.554
+ INTER:                  -4.745
+ INTRA:                  -0.809
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-3.815
+
+>  <RMSD_LB>
+1.952
+
+>  <RMSD_UB>
+3.250
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   32.2840  -43.5360   76.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.0400  -44.3640   75.8610 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.4980  -44.8300   74.6730 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.1970  -44.4880   74.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.4620  -43.6560   75.1380 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.9880  -43.1780   76.3280 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.6080  -44.9880   73.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.3020  -45.8780   72.1790 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.7400  -46.3400   70.9950 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.4750  -45.9350   70.6160 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.7700  -45.0540   71.4190 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.3300  -44.5900   72.6030 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.8350  -43.0830   77.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9400  -42.7480   78.8830 C   0  0  0  0  0  1  0  0  0  0  0  0
+   33.9850  -42.2480   77.8110 C   0  0  2  0  0  3  0  0  0  0  0  0
+   33.5220  -40.8080   78.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.5920  -40.3360   79.1680 O   0  0  0  0  0  1  0  0  0  0  0  0
+   33.0870  -40.2070   77.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1 13  1  0  0  0  0
+  2  1  2  0  0  0  0
+  3  2  1  0  0  0  0
+  4  3  2  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  6  1  1  0  0  0  0
+  7  4  1  0  0  0  0
+  8  7  2  0  0  0  0
+  9  8  1  0  0  0  0
+ 10  9  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 11 12  2  0  0  0  0
+ 12  7  1  0  0  0  0
+ 15 13  1  0  0  0  0
+ 15 16  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+12
+
+>  <REMARK>
+ VINA RESULT:    -3.786      4.408      7.831
+ INTER + INTRA:          -5.519
+ INTER:                  -4.598
+ INTRA:                  -0.920
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-3.786
+
+>  <RMSD_LB>
+4.408
+
+>  <RMSD_UB>
+7.831
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   33.8940  -44.8410   76.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.5270  -44.5730   76.0090 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.8280  -44.6470   74.8140 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.4700  -44.9850   73.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.8460  -45.2470   73.6700 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.5600  -45.1810   74.8560 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.7240  -45.0640   72.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.9370  -46.1750   72.0030 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.2430  -46.2340   70.8000 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.3100  -45.1880   69.9000 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.0840  -44.0780   70.1990 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.7800  -44.0170   71.4000 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.5760  -44.7610   77.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
+   34.0710  -42.4690   77.4870 C   0  0  0  0  0  1  0  0  0  0  0  0
+   35.1660  -43.5200   77.5950 C   0  0  2  0  0  3  0  0  0  0  0  0
+   36.3510  -43.2770   76.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.2620  -44.1290   76.6530 O   0  0  0  0  0  1  0  0  0  0  0  0
+   36.3350  -42.2280   75.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1 13  1  0  0  0  0
+  2  1  1  0  0  0  0
+  3  2  2  0  0  0  0
+  4  5  2  0  0  0  0
+  4  3  1  0  0  0  0
+  5  6  1  0  0  0  0
+  6  1  2  0  0  0  0
+  7  4  1  0  0  0  0
+  8  7  1  0  0  0  0
+  9  8  2  0  0  0  0
+ 10 11  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 12  7  2  0  0  0  0
+ 13 15  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 16 15  1  0  0  0  0
+ 17 16  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+13
+
+>  <REMARK>
+ VINA RESULT:    -3.588      4.370      7.590
+ INTER + INTRA:          -5.274
+ INTER:                  -5.523
+ INTRA:                   0.249
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-3.588
+
+>  <RMSD_LB>
+4.370
+
+>  <RMSD_UB>
+7.590
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   29.9080  -42.1610   78.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.1380  -41.6260   78.0570 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.9310  -42.3010   77.1410 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.5240  -43.5210   76.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.2820  -44.0330   76.9880 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.4750  -43.3710   77.9000 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.3730  -44.2530   75.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.8320  -44.7980   74.4310 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.6360  -45.4730   73.5200 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.9910  -45.6110   73.7480 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.5470  -45.0800   74.9000 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.7470  -44.4050   75.8130 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.1330  -41.4800   79.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
+   27.1370  -41.6270   80.6020 C   0  0  0  0  0  1  0  0  0  0  0  0
+   28.5300  -42.2080   80.4130 C   0  0  2  0  0  3  0  0  0  0  0  0
+   29.4310  -42.0680   81.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.4890  -43.0320   82.4260 O   0  0  0  0  0  1  0  0  0  0  0  0
+   30.0360  -40.9880   81.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1 13  1  0  0  0  0
+  2  1  1  0  0  0  0
+  3  2  2  0  0  0  0
+  4  5  2  0  0  0  0
+  4  3  1  0  0  0  0
+  5  6  1  0  0  0  0
+  6  1  2  0  0  0  0
+  7 12  1  0  0  0  0
+  7  4  1  0  0  0  0
+  8  7  2  0  0  0  0
+  9 10  2  0  0  0  0
+  9  8  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 11 12  2  0  0  0  0
+ 13 15  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 15 16  1  0  0  0  0
+ 16 18  2  0  0  0  0
+ 16 17  1  0  0  0  0
+M  END
+>  <MODEL>
+14
+
+>  <REMARK>
+ VINA RESULT:    -3.353      5.794      8.077
+ INTER + INTRA:          -4.984
+ INTER:                  -4.037
+ INTRA:                  -0.947
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-3.353
+
+>  <RMSD_LB>
+5.794
+
+>  <RMSD_UB>
+8.077
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   30.7120  -44.2990   74.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.1780  -43.3250   75.2100 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.9480  -42.8090   76.2410 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.2610  -43.2480   76.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.7680  -44.2290   75.5970 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.0140  -44.7550   74.5580 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.0930  -42.6980   77.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.4090  -43.1240   77.7760 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.1770  -42.5990   78.8100 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.6550  -41.6360   79.6500 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.3530  -41.1990   79.4640 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.5840  -41.7220   78.4320 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.9340  -44.8040   73.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.5390  -43.6470   71.3290 C   0  0  0  0  0  1  0  0  0  0  0  0
+   30.4040  -44.6970   72.0100 C   0  0  2  0  0  3  0  0  0  0  0  0
+   30.3140  -46.0810   71.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.4650  -46.8730   71.8300 O   0  0  0  0  0  1  0  0  0  0  0  0
+   31.1120  -46.3320   70.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  2  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
+  3  4  1  0  0  0  0
+  4  7  1  0  0  0  0
+  5  4  2  0  0  0  0
+  6  5  1  0  0  0  0
+  7  8  2  0  0  0  0
+  7 12  1  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 11 10  1  0  0  0  0
+ 12 11  2  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 15 13  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+15
+
+>  <REMARK>
+ VINA RESULT:    -3.233      2.370      3.908
+ INTER + INTRA:          -4.836
+ INTER:                  -3.928
+ INTRA:                  -0.908
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-3.233
+
+>  <RMSD_LB>
+2.370
+
+>  <RMSD_UB>
+3.908
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   29.8580  -45.1260   72.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.0270  -44.1700   73.4650 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.2220  -44.1080   74.1660 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.2720  -44.9940   73.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.0710  -45.9450   72.8830 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.8850  -46.0200   72.1700 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.5600  -44.9340   74.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.7670  -45.3310   74.0610 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.9600  -45.2650   74.7710 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.9780  -44.7950   76.0690 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.7940  -44.3970   76.6680 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.5990  -44.4630   75.9610 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.6640  -45.1770   71.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.6520  -45.1660   69.6350 C   0  0  0  0  0  1  0  0  0  0  0  0
+   28.5770  -44.5400   70.5100 C   0  0  2  0  0  3  0  0  0  0  0  0
+   28.7540  -43.0410   70.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.8130  -42.5170   70.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
+   27.8280  -42.4430   71.3140 O   0  0  0  0  0  1  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
+  4  3  1  0  0  0  0
+  4  7  1  0  0  0  0
+  5  4  2  0  0  0  0
+  6  1  2  0  0  0  0
+  6  5  1  0  0  0  0
+  7 12  1  0  0  0  0
+  8  7  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 12 11  2  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 15 16  1  0  0  0  0
+ 15 13  1  0  0  0  0
+ 16 18  1  0  0  0  0
+ 17 16  2  0  0  0  0
+M  END
+>  <MODEL>
+16
+
+>  <REMARK>
+ VINA RESULT:    -3.186      1.545      2.738
+ INTER + INTRA:          -4.778
+ INTER:                  -5.024
+ INTRA:                   0.245
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-3.186
+
+>  <RMSD_LB>
+1.545
+
+>  <RMSD_UB>
+2.738
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   32.2210  -44.7730   75.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.0830  -43.9740   75.4820 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.9970  -42.8020   76.2180 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.0340  -42.3980   77.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.1650  -43.2240   77.1480 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.2700  -44.3980   76.4180 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.9470  -41.1390   77.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.0770  -40.1050   77.5040 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.0010  -38.9390   78.2580 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.7810  -38.7840   79.3870 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.6500  -39.7950   79.7630 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.7280  -40.9610   79.0110 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.2910  -45.9360   74.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
+   34.4070  -45.3870   73.9560 C   0  0  0  0  0  1  0  0  0  0  0  0
+   33.0260  -45.9320   73.6280 C   0  0  2  0  0  3  0  0  0  0  0  0
+   32.2490  -45.0880   72.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.1410  -45.5140   72.2400 O   0  0  0  0  0  1  0  0  0  0  0  0
+   32.7870  -44.0320   72.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  2  1  2  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  2  0  0  0  0
+  4  5  1  0  0  0  0
+  4  7  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7 12  1  0  0  0  0
+  8  7  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 12 11  2  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 15 13  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 17 16  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+17
+
+>  <REMARK>
+ VINA RESULT:    -2.898      3.786      5.853
+ INTER + INTRA:          -4.422
+ INTER:                  -4.663
+ INTRA:                   0.241
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-2.898
+
+>  <RMSD_LB>
+3.786
+
+>  <RMSD_UB>
+5.853
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   30.1940  -42.3500   76.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.2910  -43.1020   76.1580 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.2020  -43.8710   75.0070 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.0250  -43.9140   74.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.9380  -43.1480   74.6980 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.0100  -42.3710   75.8430 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.9220  -44.7410   73.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.7050  -44.9050   72.3410 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.6240  -45.6730   71.1860 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.7500  -46.2840   70.6710 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.9660  -46.1350   71.3190 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.0490  -45.3690   72.4740 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.2970  -41.5930   77.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.7230  -42.6240   79.7680 C   0  0  0  0  0  1  0  0  0  0  0  0
+   30.8770  -42.1810   78.8820 C   0  0  2  0  0  3  0  0  0  0  0  0
+   31.7860  -41.1380   79.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.2910  -40.3940   80.3940 O   0  0  0  0  0  1  0  0  0  0  0  0
+   32.9640  -41.0890   79.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1 13  1  0  0  0  0
+  2  1  1  0  0  0  0
+  3  2  2  0  0  0  0
+  4  5  2  0  0  0  0
+  4  3  1  0  0  0  0
+  5  6  1  0  0  0  0
+  6  1  2  0  0  0  0
+  7  4  1  0  0  0  0
+  8  7  2  0  0  0  0
+  9  8  1  0  0  0  0
+ 10  9  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 11 12  2  0  0  0  0
+ 12  7  1  0  0  0  0
+ 13 15  1  0  0  0  0
+ 15 16  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+18
+
+>  <REMARK>
+ VINA RESULT:    -2.844      4.743      7.872
+ INTER + INTRA:          -4.357
+ INTER:                  -3.419
+ INTRA:                  -0.938
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-2.844
+
+>  <RMSD_LB>
+4.743
+
+>  <RMSD_UB>
+7.872
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   31.9390  -43.3730   76.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.0640  -42.2360   76.9210 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.1350  -41.9880   77.9200 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.0610  -42.8580   78.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.9610  -43.9920   77.3290 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.8830  -44.2590   76.3280 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.0560  -42.5950   79.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.3370  -43.6350   79.8180 C   0  0  0  0  0  3  0  0  0  0  0  0
+   27.4080  -43.3760   80.8200 C   0  0  0  0  0  3  0  0  0  0  0  0
+   27.1840  -42.0840   81.2510 C   0  0  0  0  0  3  0  0  0  0  0  0
+   27.8850  -41.0390   80.6720 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.8130  -41.2940   79.6700 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.8680  -43.6060   75.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9730  -44.5730   75.5920 C   0  0  0  0  0  1  0  0  0  0  0  0
+   33.5550  -44.8520   75.1200 C   0  0  2  0  0  3  0  0  0  0  0  0
+   33.4720  -45.4080   73.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.6380  -44.6110   72.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
+   33.2270  -46.6240   73.5840 O   0  0  0  0  0  1  0  0  0  0  0  0
+  1  6  2  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
+  3  4  1  0  0  0  0
+  4  7  1  0  0  0  0
+  5  4  2  0  0  0  0
+  6  5  1  0  0  0  0
+  7 12  2  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 13  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 16 15  1  0  0  0  0
+ 17 16  2  0  0  0  0
+ 18 16  1  0  0  0  0
+M  END
+>  <MODEL>
+19
+
+>  <REMARK>
+ VINA RESULT:    -2.765      5.042      7.259
+ INTER + INTRA:          -4.259
+ INTER:                  -3.348
+ INTRA:                  -0.911
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-2.765
+
+>  <RMSD_LB>
+5.042
+
+>  <RMSD_UB>
+7.259
+
+$$$$
+=
+ OpenBabel11082111333D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   34.0630  -41.9770   69.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.9830  -40.6090   69.4860 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.7420  -40.0050   69.3490 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.5560  -40.7420   69.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.6710  -42.1170   69.7130 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.9020  -42.7380   69.8560 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.2190  -40.0980   69.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.7620  -39.1430   70.2250 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.5160  -38.5460   70.0720 C   0  0  0  0  0  3  0  0  0  0  0  0
+   27.7060  -38.8800   69.0050 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.1380  -39.8240   68.0880 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.3830  -40.4220   68.2380 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.3020  -42.5650   69.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
+   37.3140  -42.2930   68.6650 C   0  0  0  0  0  1  0  0  0  0  0  0
+   36.4610  -41.7420   69.7970 C   0  0  2  0  0  3  0  0  0  0  0  0
+   37.1430  -41.7800   71.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.3290  -40.6950   71.7470 O   0  0  0  0  0  1  0  0  0  0  0  0
+   37.4840  -42.8990   71.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1 13  1  0  0  0  0
+  2  1  2  0  0  0  0
+  3  4  2  0  0  0  0
+  3  2  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  7  4  1  0  0  0  0
+  7  8  1  0  0  0  0
+  9  8  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12  7  2  0  0  0  0
+ 15 14  1  6  0  0  0
+ 15 13  1  0  0  0  0
+ 15 16  1  0  0  0  0
+ 16 18  2  0  0  0  0
+ 16 17  1  0  0  0  0
+M  END
+>  <MODEL>
+20
+
+>  <REMARK>
+ VINA RESULT:    -1.861      6.211      8.817
+ INTER + INTRA:          -3.144
+ INTER:                  -2.296
+ INTRA:                  -0.847
+ UNBOUND:                -0.847
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-1.861
+
+>  <RMSD_LB>
+6.211
+
+>  <RMSD_UB>
+8.817
+
+$$$$
--- a/test-data/ligand_params.sdf	Tue Jul 28 08:13:41 2020 -0400
+++ b/test-data/ligand_params.sdf	Tue Dec 21 14:18:33 2021 +0000
@@ -1,25 +1,25 @@
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   34.9280  -44.6820   75.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.7190  -44.2180   75.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.5470  -44.4040   75.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.5480  -45.0510   73.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.7800  -45.5040   73.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.9620  -45.3300   74.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.2900  -45.2520   73.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.1270  -44.5310   73.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.9630  -44.7240   72.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.9360  -45.6290   71.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.0760  -46.3550   71.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.2400  -46.1640   72.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.0850  -44.4870   76.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
-   38.4290  -44.6740   76.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.2990  -44.2490   75.3930 C   0  0  2  0  0  0  0  0  0  0  0  0
-   37.3310  -42.7720   75.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.7150  -42.4760   73.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
-   36.9860  -41.9560   75.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9490  -44.7080   75.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.7180  -44.3220   75.8670 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.5580  -44.5340   75.1370 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.5940  -45.1310   73.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.8490  -45.5070   73.3680 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.0180  -45.3060   74.0850 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.3510  -45.3610   73.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.1650  -44.6760   73.3650 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.0150  -44.8950   72.6160 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.0230  -45.7920   71.5650 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.1860  -46.4820   71.2650 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.3380  -46.2650   72.0130 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.0930  -44.4880   76.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
+   38.4340  -44.6680   76.3240 C   0  0  0  0  0  1  0  0  0  0  0  0
+   37.3140  -44.2430   75.3870 C   0  0  2  0  0  3  0  0  0  0  0  0
+   37.3460  -42.7640   75.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.9770  -41.9410   75.8770 O   0  0  0  0  0  1  0  0  0  0  0  0
+   37.7250  -42.4800   73.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   1  2  1  0  0  0  0
   1 13  1  0  0  0  0
   3  2  2  0  0  0  0
@@ -37,14 +37,18 @@
  15 13  1  0  0  0  0
  15 14  1  1  0  0  0
  16 15  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 16  2  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 1
 
 >  <REMARK>
- VINA RESULT:      -6.3      0.000      0.000
+ VINA RESULT:    -6.367      0.000      0.000
+ INTER + INTRA:          -8.455
+ INTER:                  -7.819
+ INTRA:                  -0.635
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -60,7 +64,7 @@
 F 4
 
 >  <SCORE>
--6.3
+-6.367
 
 >  <RMSD_LB>
 0.000
@@ -70,34 +74,34 @@
 
 $$$$
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   31.9300  -45.2520   74.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.3420  -44.4800   75.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.6900  -44.4000   75.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.6560  -45.0850   74.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.2090  -45.8540   73.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.8670  -45.9430   73.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.1070  -45.0040   75.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.9740  -46.0760   74.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   38.3250  -45.9860   75.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   38.8420  -44.8280   75.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   38.0010  -43.7540   75.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.6500  -43.8410   75.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.5870  -45.3240   73.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
-   29.0480  -43.9840   72.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.1640  -45.0070   72.3960 C   0  0  2  0  0  0  0  0  0  0  0  0
-   29.7340  -46.3080   71.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.6180  -46.7750   72.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
-   30.5400  -46.8260   70.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
+   32.0130  -45.3210   74.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.9290  -46.0550   73.3740 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.2840  -45.9580   73.6510 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.7600  -45.1300   74.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.8140  -44.4030   75.4120 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.4550  -44.4900   75.1520 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.2170  -45.0200   74.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.0860  -46.1000   74.7920 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.4430  -45.9820   75.0720 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.9620  -44.7880   75.5320 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.1190  -43.7050   75.7240 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.7630  -43.8200   75.4460 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.6700  -45.4250   73.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.0800  -44.0510   72.7610 C   0  0  0  0  0  1  0  0  0  0  0  0
+   30.2160  -45.0380   72.5440 C   0  0  2  0  0  3  0  0  0  0  0  0
+   29.8020  -46.3050   71.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.6050  -46.7790   70.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.6760  -46.7710   72.0620 O   0  0  0  0  0  1  0  0  0  0  0  0
+  1  6  1  0  0  0  0
   2  3  1  0  0  0  0
+  2  1  2  0  0  0  0
+  3  4  2  0  0  0  0
   4  7  1  0  0  0  0
-  4  3  2  0  0  0  0
-  5  4  1  0  0  0  0
+  4  5  1  0  0  0  0
   6  5  2  0  0  0  0
-  6  1  1  0  0  0  0
   7 12  1  0  0  0  0
   8  7  2  0  0  0  0
   8  9  1  0  0  0  0
@@ -107,15 +111,19 @@
  13  1  1  0  0  0  0
  15 14  1  1  0  0  0
  15 13  1  0  0  0  0
- 16 17  1  0  0  0  0
+ 16 18  1  0  0  0  0
  16 15  1  0  0  0  0
- 18 16  2  0  0  0  0
+ 17 16  2  0  0  0  0
 M  END
 >  <MODEL>
 2
 
 >  <REMARK>
- VINA RESULT:      -5.8      3.273      7.169
+ VINA RESULT:    -5.833      3.243      7.233
+ INTER + INTRA:          -7.796
+ INTER:                  -7.263
+ INTRA:                  -0.534
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -131,54 +139,54 @@
 F 4
 
 >  <SCORE>
--5.8
+-5.833
 
 >  <RMSD_LB>
-3.273
+3.243
 
 >  <RMSD_UB>
-7.169
+7.233
 
 $$$$
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   34.0020  -41.9370   79.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.0170  -42.8150   78.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.8240  -43.6790   77.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.6200  -43.6940   76.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.6170  -42.7990   77.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.7940  -41.9260   78.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.4050  -44.6220   75.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.1490  -45.1780   75.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.9610  -46.0370   74.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.0130  -46.3520   73.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.2660  -45.8130   73.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.4570  -44.9540   74.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.2070  -41.0870   80.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
-   36.0800  -39.6510   80.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.6000  -39.7440   79.8160 C   0  0  2  0  0  0  0  0  0  0  0  0
-   33.7150  -38.8300   80.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.0490  -38.6300   81.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
-   32.7030  -38.3580   80.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  2  1  1  0  0  0  0
-  3  2  2  0  0  0  0
-  4  5  2  0  0  0  0
-  4  3  1  0  0  0  0
-  5  6  1  0  0  0  0
-  6  1  2  0  0  0  0
-  7  4  1  0  0  0  0
-  8  7  1  0  0  0  0
-  9  8  2  0  0  0  0
- 10 11  2  0  0  0  0
+   31.4720  -45.0480   73.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.4490  -45.6890   72.9100 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.7640  -45.7080   73.3520 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.1370  -45.0910   74.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.1320  -44.4530   75.2930 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.8120  -44.4260   74.8690 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.5500  -45.1060   75.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.0870  -44.0380   75.7590 C   0  0  0  0  0  3  0  0  0  0  0  0
+   37.4030  -44.0680   76.2050 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.2060  -45.1610   75.9460 C   0  0  0  0  0  3  0  0  0  0  0  0
+   37.6950  -46.2290   75.2270 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.3800  -46.2020   74.7790 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.1710  -45.0350   73.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.5090  -43.2950   71.7650 C   0  0  0  0  0  1  0  0  0  0  0  0
+   29.9270  -44.7550   71.8430 C   0  0  2  0  0  3  0  0  0  0  0  0
+   28.8610  -45.7310   71.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.7970  -46.8450   71.9110 O   0  0  0  0  0  1  0  0  0  0  0  0
+   28.1360  -45.3510   70.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  2  3  1  0  0  0  0
+  2  1  2  0  0  0  0
+  3  4  2  0  0  0  0
+  4  7  1  0  0  0  0
+  4  5  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
  10  9  1  0  0  0  0
- 11 12  1  0  0  0  0
+ 11 10  2  0  0  0  0
  12  7  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  1  0  0  0
  15 13  1  0  0  0  0
- 15 14  1  1  0  0  0
- 15 16  1  0  0  0  0
+ 16 15  1  0  0  0  0
  16 17  1  0  0  0  0
  18 16  2  0  0  0  0
 M  END
@@ -186,7 +194,11 @@
 3
 
 >  <REMARK>
- VINA RESULT:      -5.7      4.148      5.451
+ VINA RESULT:    -5.755      3.616      7.208
+ INTER + INTRA:          -7.700
+ INTER:                  -7.033
+ INTRA:                  -0.667
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -202,62 +214,66 @@
 F 4
 
 >  <SCORE>
--5.7
+-5.755
 
 >  <RMSD_LB>
-4.148
+3.616
 
 >  <RMSD_UB>
-5.451
+7.208
 
 $$$$
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   35.2200  -45.3400   74.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.9150  -44.7110   75.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.6060  -44.3450   76.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.5730  -44.5930   75.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.9120  -45.2260   73.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.2150  -45.6020   73.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.1630  -44.2010   75.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.2890  -43.8100   74.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.9760  -43.4520   74.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.5050  -43.4850   76.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   29.3540  -43.8680   77.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.6670  -44.2260   76.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.5250  -45.6950   74.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
-   37.5860  -44.0250   73.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.5350  -44.6950   74.3960 C   0  0  2  0  0  0  0  0  0  0  0  0
-   38.8370  -45.3820   74.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   39.0110  -46.5580   74.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
-   39.6330  -44.7200   75.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
+   29.8880  -45.4230   72.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.9900  -46.2270   71.8500 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.1430  -46.1140   72.6110 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.2310  -45.2010   73.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.1060  -44.4060   73.9330 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.9430  -44.5070   73.1850 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.4690  -45.0730   74.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.7200  -45.4540   73.9940 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.8670  -45.3240   74.7680 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.7950  -44.8060   76.0460 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.5670  -44.4230   76.5600 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.4180  -44.5520   75.7890 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.7500  -45.5440   71.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.2460  -44.2620   69.4530 C   0  0  0  0  0  1  0  0  0  0  0  0
+   28.8770  -45.5520   69.9530 C   0  0  2  0  0  3  0  0  0  0  0  0
+   28.1970  -46.8160   69.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.8390  -47.8830   69.4870 O   0  0  0  0  0  1  0  0  0  0  0  0
+   27.0450  -46.6900   68.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  2  1  2  0  0  0  0
   2  3  1  0  0  0  0
+  3  4  2  0  0  0  0
+  4  5  1  0  0  0  0
   4  7  1  0  0  0  0
-  4  3  2  0  0  0  0
-  5  4  1  0  0  0  0
   6  5  2  0  0  0  0
-  6  1  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8  9  2  0  0  0  0
-  8  7  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  2  0  0  0  0
- 12 11  1  0  0  0  0
- 13 15  1  0  0  0  0
+  7 12  1  0  0  0  0
+  8  7  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 12 11  2  0  0  0  0
  13  1  1  0  0  0  0
  15 14  1  6  0  0  0
- 15 16  1  0  0  0  0
- 16 18  1  0  0  0  0
- 17 16  2  0  0  0  0
+ 15 13  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 4
 
 >  <REMARK>
- VINA RESULT:      -5.6      2.189      3.077
+ VINA RESULT:    -5.684      4.392      7.779
+ INTER + INTRA:          -7.612
+ INTER:                  -6.951
+ INTRA:                  -0.661
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -273,54 +289,54 @@
 F 4
 
 >  <SCORE>
--5.6
+-5.684
 
 >  <RMSD_LB>
-2.189
+4.392
 
 >  <RMSD_UB>
-3.077
+7.779
 
 $$$$
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   35.6950  -45.0300   75.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.9170  -44.4730   76.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.5710  -44.2220   76.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.9690  -44.5150   75.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.7790  -45.0740   74.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.1260  -45.3340   74.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.5230  -44.2470   74.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.6630  -43.8650   75.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
-   29.3180  -43.6120   75.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.8050  -43.7240   74.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   29.6380  -44.1000   73.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.9830  -44.3550   73.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.0310  -45.2710   75.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
-   38.5880  -46.4080   74.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.9610  -45.0570   74.7890 C   0  0  2  0  0  0  0  0  0  0  0  0
-   38.9600  -44.0030   75.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
-   38.6440  -42.8050   75.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
-   40.0360  -44.4170   75.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1  2  2  0  0  0  0
-  3  2  1  0  0  0  0
-  4  3  2  0  0  0  0
-  5  6  2  0  0  0  0
-  5  4  1  0  0  0  0
-  6  1  1  0  0  0  0
-  7  4  1  0  0  0  0
-  7  8  2  0  0  0  0
-  9  8  1  0  0  0  0
- 10  9  2  0  0  0  0
- 11 12  2  0  0  0  0
- 11 10  1  0  0  0  0
- 12  7  1  0  0  0  0
- 15 14  1  1  0  0  0
+   35.3500  -45.2210   74.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.3590  -45.4960   73.6940 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.0400  -45.1610   73.9650 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.6770  -44.5500   75.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.6970  -44.2890   76.0980 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.0210  -44.6130   75.8440 C   0  0  0  0  0  3  0  0  0  0  0  0
+   31.2600  -44.1890   75.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.7700  -44.1720   76.7790 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.4490  -43.8280   77.0430 C   0  0  0  0  0  3  0  0  0  0  0  0
+   28.5950  -43.4870   76.0130 C   0  0  0  0  0  3  0  0  0  0  0  0
+   29.0590  -43.4980   74.7080 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.3780  -43.8420   74.4410 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.6550  -45.5620   74.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
+   37.7220  -43.9640   72.9810 C   0  0  0  0  0  1  0  0  0  0  0  0
+   37.6500  -44.5450   74.3850 C   0  0  2  0  0  3  0  0  0  0  0  0
+   38.9520  -45.1860   74.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
+   39.1810  -46.3600   74.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
+   39.6930  -44.4940   75.5810 O   0  0  0  0  0  1  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  2  3  1  0  0  0  0
+  2  1  2  0  0  0  0
+  3  4  2  0  0  0  0
+  4  7  1  0  0  0  0
+  4  5  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 12  7  2  0  0  0  0
+ 13 15  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
  15 16  1  0  0  0  0
- 15 13  1  0  0  0  0
  16 18  1  0  0  0  0
  17 16  2  0  0  0  0
 M  END
@@ -328,7 +344,11 @@
 5
 
 >  <REMARK>
- VINA RESULT:      -5.6      1.615      2.210
+ VINA RESULT:    -5.628      2.224      3.230
+ INTER + INTRA:          -7.543
+ INTER:                  -6.906
+ INTRA:                  -0.637
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -344,62 +364,66 @@
 F 4
 
 >  <SCORE>
--5.6
+-5.628
 
 >  <RMSD_LB>
-1.615
+2.224
 
 >  <RMSD_UB>
-2.210
+3.230
 
 $$$$
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   35.8490  -42.1210   77.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.0250  -40.7420   77.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.4560  -40.0580   78.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.7000  -40.7240   79.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.5400  -42.1100   79.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.1040  -42.8110   78.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.0830  -39.9930   80.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.8640  -39.2970   81.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.2770  -38.6150   82.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.9040  -38.6050   82.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.1110  -39.2890   81.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.6960  -39.9710   80.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.4180  -42.7860   76.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
-   38.0360  -44.5060   76.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.5460  -44.2020   76.2660 C   0  0  2  0  0  0  0  0  0  0  0  0
-   35.7700  -44.7930   75.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.2750  -45.7620   74.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
-   34.6870  -44.2500   74.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  1  6  1  0  0  0  0
-  2  3  1  0  0  0  0
-  3  4  2  0  0  0  0
+   31.6600  -44.8230   74.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.3900  -44.3780   75.4660 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.7610  -44.5790   75.5110 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.4370  -45.2270   74.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.6750  -45.6640   73.3760 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.3040  -45.4690   73.3120 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.9120  -45.4480   74.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.4660  -46.5580   75.1600 C   0  0  0  0  0  3  0  0  0  0  0  0
+   37.8420  -46.7550   75.1880 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.6910  -45.8600   74.5680 C   0  0  0  0  0  3  0  0  0  0  0  0
+   38.1640  -44.7530   73.9220 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.7890  -44.5530   73.8930 C   0  0  0  0  0  3  0  0  0  0  0  0
+   30.2980  -44.6180   74.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.2160  -42.6480   73.6110 C   0  0  0  0  0  1  0  0  0  0  0  0
+   29.7210  -44.0170   73.1810 C   0  0  2  0  0  3  0  0  0  0  0  0
+   28.6260  -44.9490   72.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.4430  -44.5820   72.8070 O   0  0  0  0  0  1  0  0  0  0  0  0
+   28.9930  -46.0280   72.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
   4  7  1  0  0  0  0
-  5  4  1  0  0  0  0
-  6  5  2  0  0  0  0
-  7 12  2  0  0  0  0
+  4  3  1  0  0  0  0
+  5  4  2  0  0  0  0
+  6  5  1  0  0  0  0
+  6  1  2  0  0  0  0
   7  8  1  0  0  0  0
   8  9  2  0  0  0  0
-  9 10  1  0  0  0  0
+ 10  9  1  0  0  0  0
  11 10  2  0  0  0  0
  12 11  1  0  0  0  0
- 13 15  1  0  0  0  0
+ 12  7  2  0  0  0  0
  13  1  1  0  0  0  0
- 15 14  1  6  0  0  0
+ 15 14  1  1  0  0  0
+ 15 13  1  0  0  0  0
+ 16 17  1  0  0  0  0
  16 15  1  0  0  0  0
- 17 16  2  0  0  0  0
- 18 16  1  0  0  0  0
+ 18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 6
 
 >  <REMARK>
- VINA RESULT:      -5.2      5.053      7.668
+ VINA RESULT:    -5.608      3.503      6.983
+ INTER + INTRA:          -7.518
+ INTER:                  -6.888
+ INTRA:                  -0.630
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -415,62 +439,66 @@
 F 4
 
 >  <SCORE>
--5.2
+-5.608
 
 >  <RMSD_LB>
-5.053
+3.503
 
 >  <RMSD_UB>
-7.668
+6.983
 
 $$$$
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   31.1580  -44.4230   73.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.3580  -44.1070   74.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.6040  -44.3040   75.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.6760  -44.8190   74.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.4420  -45.1290   72.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.2040  -44.9360   72.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.0180  -45.0350   74.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.8310  -46.1100   74.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.0820  -46.2960   75.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
-   37.5520  -45.4140   76.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.7640  -44.3430   76.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.5130  -44.1540   75.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   29.9140  -44.2250   72.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
-   28.8130  -46.1110   71.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.8790  -45.1590   72.8340 C   0  0  2  0  0  0  0  0  0  0  0  0
-   27.5940  -44.3680   73.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
-   27.0710  -44.4300   74.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
-   27.1450  -43.7250   72.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
+   36.0730  -42.0880   76.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.2330  -40.7130   77.0420 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.6920  -40.0890   78.1560 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.9800  -40.8120   79.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.8350  -42.1930   78.9210 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.3720  -42.8340   77.8150 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.3940  -40.1470   80.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.0390  -40.2790   80.6420 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.5070  -39.6580   81.7670 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.3120  -38.9030   82.5970 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.6570  -38.7590   82.2980 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.1910  -39.3780   81.1750 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.6130  -42.6930   75.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
+   38.7030  -43.7850   75.6280 C   0  0  0  0  0  1  0  0  0  0  0  0
+   37.2190  -43.9730   75.9010 C   0  0  2  0  0  3  0  0  0  0  0  0
+   36.5250  -44.9230   74.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.6700  -46.1480   75.1130 O   0  0  0  0  0  1  0  0  0  0  0  0
+   35.8730  -44.4050   74.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   1  2  2  0  0  0  0
+  1  6  1  0  0  0  0
   2  3  1  0  0  0  0
+  3  4  2  0  0  0  0
   4  7  1  0  0  0  0
-  4  3  2  0  0  0  0
   5  4  1  0  0  0  0
   6  5  2  0  0  0  0
-  6  1  1  0  0  0  0
+  7  8  2  0  0  0  0
   7 12  1  0  0  0  0
-  8  7  2  0  0  0  0
   8  9  1  0  0  0  0
   9 10  2  0  0  0  0
- 10 11  1  0  0  0  0
+ 11 10  1  0  0  0  0
  12 11  2  0  0  0  0
  13 15  1  0  0  0  0
  13  1  1  0  0  0  0
  15 14  1  6  0  0  0
- 15 16  1  0  0  0  0
  16 17  1  0  0  0  0
+ 16 15  1  0  0  0  0
  18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 7
 
 >  <REMARK>
- VINA RESULT:      -5.0      3.732      7.265
+ VINA RESULT:    -5.054      4.903      7.634
+ INTER + INTRA:          -6.834
+ INTER:                  -6.216
+ INTRA:                  -0.618
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -486,62 +514,66 @@
 F 4
 
 >  <SCORE>
--5.0
+-5.054
 
 >  <RMSD_LB>
-3.732
+4.903
 
 >  <RMSD_UB>
-7.265
+7.634
 
 $$$$
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   36.3160  -43.5770   76.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.7660  -42.2630   76.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.2580  -41.4430   77.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.2930  -41.9070   78.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.8590  -43.2340   77.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.3580  -44.0680   76.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.7410  -41.0300   79.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.3750  -41.0130   79.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.8740  -40.1950   80.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.7220  -39.3880   81.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.0790  -39.3890   80.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.5820  -40.2040   79.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.8280  -44.3780   75.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
-   37.8510  -44.0720   72.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
-   38.0660  -44.0170   74.4100 C   0  0  2  0  0  0  0  0  0  0  0  0
-   39.1280  -44.9860   74.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
-   39.0420  -46.1790   74.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
-   40.0040  -44.5190   75.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
+   35.0670  -40.4790   79.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.8110  -40.2590   77.8560 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.1340  -41.3250   77.0300 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.7280  -42.6310   77.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9820  -42.8200   78.5070 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.6480  -41.7650   79.3430 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.0730  -43.7830   76.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.3650  -44.3200   76.4220 C   0  0  0  0  0  3  0  0  0  0  0  0
+   37.6720  -45.3970   75.5980 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.7010  -45.9660   74.7980 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.4150  -45.4490   74.8110 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.1060  -44.3720   75.6330 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.7570  -39.4100   79.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
+   32.5970  -38.4940   80.0970 C   0  0  0  0  0  1  0  0  0  0  0  0
+   33.6020  -39.4920   80.6530 C   0  0  2  0  0  3  0  0  0  0  0  0
+   34.0380  -39.1980   82.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.1750  -38.7150   82.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
+   33.2290  -39.4780   82.9910 O   0  0  0  0  0  1  0  0  0  0  0  0
   1  6  1  0  0  0  0
-  2  3  1  0  0  0  0
+  1 13  1  0  0  0  0
+  2  1  2  0  0  0  0
   3  4  2  0  0  0  0
-  4  7  1  0  0  0  0
-  5  4  1  0  0  0  0
-  6  5  2  0  0  0  0
-  7  8  2  0  0  0  0
-  7 12  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  2  0  0  0  0
- 11 10  1  0  0  0  0
- 12 11  2  0  0  0  0
- 13  1  1  0  0  0  0
+  3  2  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  7  4  1  0  0  0  0
+  8  7  1  0  0  0  0
+  9  8  2  0  0  0  0
+ 10 11  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 12  7  2  0  0  0  0
+ 13 15  1  0  0  0  0
  15 14  1  6  0  0  0
  15 16  1  0  0  0  0
- 15 13  1  0  0  0  0
+ 16 17  2  0  0  0  0
  16 18  1  0  0  0  0
- 17 16  2  0  0  0  0
 M  END
 >  <MODEL>
 8
 
 >  <REMARK>
- VINA RESULT:      -5.0      4.650      6.732
+ VINA RESULT:    -5.021      4.804      7.233
+ INTER + INTRA:          -6.794
+ INTER:                  -6.177
+ INTRA:                  -0.616
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -557,62 +589,66 @@
 F 4
 
 >  <SCORE>
--5.0
+-5.021
 
 >  <RMSD_LB>
-4.650
+4.804
 
 >  <RMSD_UB>
-6.732
+7.233
 
 $$$$
 =
- OpenBabel09251908563D
+ OpenBabel11082111343D
 
  18 19  0  0  1  0  0  0  0  0999 V2000
-   34.6100  -44.4120   75.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
-   33.7490  -43.8540   76.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.3970  -43.7370   76.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
-   31.8700  -44.1680   75.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
-   32.7610  -44.7240   74.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
-   34.1160  -44.8510   74.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
-   30.4160  -44.0440   74.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
-   29.9370  -44.1560   73.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.5790  -44.0440   73.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
-   27.6730  -43.8270   74.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
-   28.1250  -43.7120   75.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
-   29.4820  -43.8230   75.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
-   35.9510  -44.5190   76.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
-   37.8190  -45.6060   75.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.8960  -44.4020   75.0310 C   0  0  2  0  0  0  0  0  0  0  0  0
-   37.6070  -43.0610   75.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
-   36.9690  -42.1260   75.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
-   38.7780  -42.9890   74.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
-  1 13  1  0  0  0  0
-  1  2  2  0  0  0  0
-  3  2  1  0  0  0  0
-  4  3  2  0  0  0  0
-  5  6  2  0  0  0  0
-  5  4  1  0  0  0  0
-  6  1  1  0  0  0  0
-  7  4  1  0  0  0  0
-  7 12  2  0  0  0  0
-  8  7  1  0  0  0  0
-  9  8  2  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  2  0  0  0  0
- 11 12  1  0  0  0  0
- 15 14  1  1  0  0  0
- 15 16  1  0  0  0  0
+   35.9180  -43.7410   76.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.4970  -42.4730   76.7170 C   0  0  0  0  0  3  0  0  0  0  0  0
+   35.9420  -41.4470   77.4660 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.8020  -41.6540   78.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.2420  -42.9390   78.2540 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.7850  -43.9780   77.5140 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.1990  -40.5530   79.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.9130  -40.0720   78.7940 C   0  0  0  0  0  3  0  0  0  0  0  0
+   32.3600  -39.0500   79.5580 C   0  0  0  0  0  3  0  0  0  0  0  0
+   33.0710  -38.4950   80.6040 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.3470  -38.9560   80.8840 C   0  0  0  0  0  3  0  0  0  0  0  0
+   34.9020  -39.9770   80.1220 C   0  0  0  0  0  3  0  0  0  0  0  0
+   36.4790  -44.7490   75.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
+   35.2510  -45.5320   74.1300 C   0  0  0  0  0  1  0  0  0  0  0  0
+   36.4170  -44.6610   74.5700 C   0  0  2  0  0  3  0  0  0  0  0  0
+   37.7680  -45.1100   74.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.2270  -46.1950   74.4260 O   0  0  0  0  0  1  0  0  0  0  0  0
+   38.3290  -44.3480   73.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  2  1  2  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  2  0  0  0  0
+  4  5  1  0  0  0  0
+  4  7  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7 12  1  0  0  0  0
+  8  7  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 12 11  2  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
  15 13  1  0  0  0  0
  16 17  1  0  0  0  0
+ 16 15  1  0  0  0  0
  18 16  2  0  0  0  0
 M  END
 >  <MODEL>
 9
 
 >  <REMARK>
- VINA RESULT:      -4.9      1.456      2.281
+ VINA RESULT:    -4.647      4.130      6.780
+ INTER + INTRA:          -6.333
+ INTER:                  -5.734
+ INTRA:                  -0.599
+ UNBOUND:                -0.599
   Name = 
   5 active torsions:
   status: ('A' for Active; 'I' for Inactive)
@@ -628,12 +664,12 @@
 F 4
 
 >  <SCORE>
--4.9
+-4.647
 
 >  <RMSD_LB>
-1.456
+4.130
 
 >  <RMSD_UB>
-2.281
+6.780
 
 $$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/protein_flex.pdbqt	Tue Dec 21 14:18:33 2021 +0000
@@ -0,0 +1,17 @@
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      12.339  53.679  10.200  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      13.724  51.718  10.307  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      13.915  51.930  11.097  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/protein_rigid.pdbqt	Tue Dec 21 14:18:33 2021 +0000
@@ -0,0 +1,2582 @@
+ATOM      1  N   MET A 225      19.489  41.513  -4.249  1.00 79.27     0.615 N 
+ATOM      2  CA  MET A 225      20.312  40.392  -4.798  1.00 78.95     0.400 C 
+ATOM      3  C   MET A 225      19.479  39.195  -5.296  1.00 77.61     0.257 C 
+ATOM      4  O   MET A 225      18.259  39.153  -5.110  1.00 77.57    -0.271 OA
+ATOM      5  CB  MET A 225      21.339  39.952  -3.749  1.00 79.64     0.061 C 
+ATOM      6  CG  MET A 225      20.774  39.716  -2.360  1.00 80.22     0.076 C 
+ATOM      7  SD  MET A 225      22.046  39.929  -1.082  1.00 82.21    -0.173 SA
+ATOM      8  CE  MET A 225      23.071  38.466  -1.342  1.00 80.61     0.089 C 
+ATOM      9  N   ASP A 226      20.150  38.233  -5.930  1.00 76.04    -0.345 N 
+ATOM     10  CA  ASP A 226      19.492  37.056  -6.502  1.00 74.10     0.188 C 
+ATOM     11  C   ASP A 226      19.223  35.910  -5.528  1.00 73.63     0.244 C 
+ATOM     12  O   ASP A 226      20.111  35.490  -4.776  1.00 71.73    -0.271 OA
+ATOM     13  CB  ASP A 226      20.303  36.543  -7.684  1.00 74.44     0.024 C 
+ATOM     14  H   ASP A 226      21.003  38.244  -6.041  1.00 76.04     0.163 HD
+ATOM     15  N   PRO A 227      17.986  35.376  -5.547  1.00 73.27    -0.337 N 
+ATOM     16  CA  PRO A 227      17.583  34.273  -4.671  1.00 73.15     0.179 C 
+ATOM     17  C   PRO A 227      18.503  33.087  -4.870  1.00 74.73     0.241 C 
+ATOM     18  O   PRO A 227      18.546  32.174  -4.049  1.00 74.21    -0.271 OA
+ATOM     19  CB  PRO A 227      16.140  33.999  -5.090  1.00 72.37     0.037 C 
+ATOM     20  CG  PRO A 227      16.101  34.445  -6.515  1.00 73.04     0.022 C 
+ATOM     21  CD  PRO A 227      16.911  35.708  -6.501  1.00 73.01     0.127 C 
+ATOM     22  N   SER A 228      19.240  33.123  -5.977  1.00 76.73    -0.344 N 
+ATOM     23  CA  SER A 228      20.217  32.091  -6.313  1.00 78.88     0.200 C 
+ATOM     24  C   SER A 228      21.561  32.619  -5.816  1.00 79.37     0.243 C 
+ATOM     25  O   SER A 228      22.241  33.368  -6.526  1.00 80.10    -0.271 OA
+ATOM     26  CB  SER A 228      20.296  31.881  -7.832  1.00 79.04     0.199 C 
+ATOM     27  OG  SER A 228      19.032  31.572  -8.391  1.00 79.63    -0.398 OA
+ATOM     28  H   SER A 228      19.186  33.753  -6.560  1.00 76.73     0.163 HD
+ATOM     29  HG  SER A 228      19.111  31.465  -9.220  1.00 79.63     0.209 HD
+ATOM     30  N   SER A 229      21.926  32.245  -4.593  1.00 78.77    -0.345 N 
+ATOM     31  CA  SER A 229      23.185  32.678  -3.993  1.00 79.14     0.189 C 
+ATOM     32  C   SER A 229      23.161  32.400  -2.501  1.00 78.94     0.263 C 
+ATOM     33  O   SER A 229      22.119  32.522  -1.853  1.00 79.27    -0.269 OA
+ATOM     34  CB  SER A 229      23.414  34.172  -4.234  1.00 78.50     0.024 C 
+ATOM     35  H   SER A 229      21.452  31.734  -4.089  1.00 78.77     0.163 HD
+ATOM     36  N   PRO A 230      24.310  32.018  -1.960  1.00 78.55    -0.239 NA
+ATOM     37  CA  PRO A 230      24.408  31.738  -0.537  1.00 77.41     0.214 C 
+ATOM     38  C   PRO A 230      24.177  33.042   0.217  1.00 76.20     0.244 C 
+ATOM     39  O   PRO A 230      24.598  34.117  -0.228  1.00 76.01    -0.271 OA
+ATOM     40  CB  PRO A 230      25.790  31.164  -0.200  1.00 77.54     0.026 C 
+ATOM     41  N   ASN A 231      23.491  32.939   1.350  1.00 74.65    -0.345 N 
+ATOM     42  CA  ASN A 231      23.201  34.098   2.186  1.00 72.64     0.188 C 
+ATOM     43  C   ASN A 231      22.336  35.144   1.484  1.00 71.14     0.242 C 
+ATOM     44  O   ASN A 231      22.503  36.345   1.714  1.00 70.95    -0.271 OA
+ATOM     45  CB  ASN A 231      24.507  34.738   2.660  1.00 73.26     0.024 C 
+ATOM     46  H   ASN A 231      23.181  32.197   1.655  1.00 74.65     0.163 HD
+ATOM     47  N   TYR A 232      21.428  34.702   0.613  1.00 67.45    -0.346 N 
+ATOM     48  CA  TYR A 232      20.550  35.654  -0.051  1.00 63.27     0.180 C 
+ATOM     49  C   TYR A 232      19.883  36.358   1.112  1.00 61.88     0.241 C 
+ATOM     50  O   TYR A 232      19.568  35.722   2.121  1.00 61.52    -0.271 OA
+ATOM     51  CB  TYR A 232      19.472  34.944  -0.879  1.00 60.32     0.073 C 
+ATOM     52  CG  TYR A 232      18.275  35.826  -1.208  1.00 55.53    -0.056 A 
+ATOM     53  CD1 TYR A 232      18.292  36.681  -2.311  1.00 53.18     0.010 A 
+ATOM     54  CD2 TYR A 232      17.143  35.833  -0.388  1.00 52.61     0.010 A 
+ATOM     55  CE1 TYR A 232      17.211  37.522  -2.589  1.00 51.86     0.037 A 
+ATOM     56  CE2 TYR A 232      16.062  36.669  -0.652  1.00 49.87     0.037 A 
+ATOM     57  CZ  TYR A 232      16.098  37.511  -1.754  1.00 50.72     0.065 A 
+ATOM     58  OH  TYR A 232      15.020  38.332  -2.028  1.00 47.03    -0.361 OA
+ATOM     59  H   TYR A 232      21.308  33.878   0.399  1.00 67.45     0.163 HD
+ATOM     60  HH  TYR A 232      14.426  38.219  -1.445  1.00 47.03     0.217 HD
+ATOM     61  N   ASP A 233      19.685  37.664   0.986  1.00 60.08    -0.345 N 
+ATOM     62  CA  ASP A 233      19.029  38.424   2.040  1.00 58.42     0.186 C 
+ATOM     63  C   ASP A 233      17.946  39.292   1.416  1.00 55.45     0.241 C 
+ATOM     64  O   ASP A 233      18.235  40.232   0.686  1.00 54.46    -0.271 OA
+ATOM     65  CB  ASP A 233      20.041  39.300   2.779  1.00 59.78     0.147 C 
+ATOM     66  CG  ASP A 233      19.420  40.035   3.953  1.00 63.67     0.175 C 
+ATOM     67  OD1 ASP A 233      18.351  40.654   3.765  1.00 64.28    -0.648 OA
+ATOM     68  OD2 ASP A 233      19.996  40.000   5.062  1.00 65.41    -0.648 OA
+ATOM     69  H   ASP A 233      19.922  38.127   0.301  1.00 60.08     0.163 HD
+ATOM     70  N   LYS A 234      16.694  38.975   1.708  1.00 55.47    -0.346 N 
+ATOM     71  CA  LYS A 234      15.580  39.735   1.147  1.00 55.09     0.176 C 
+ATOM     72  C   LYS A 234      15.592  41.205   1.571  1.00 53.70     0.241 C 
+ATOM     73  O   LYS A 234      15.046  42.060   0.874  1.00 53.26    -0.271 OA
+ATOM     74  CB  LYS A 234      14.240  39.090   1.535  1.00 55.50     0.035 C 
+ATOM     75  CG  LYS A 234      13.952  39.048   3.026  1.00 57.05     0.004 C 
+ATOM     76  CD  LYS A 234      12.528  38.584   3.297  1.00 57.35     0.027 C 
+ATOM     77  CE  LYS A 234      12.248  38.516   4.792  1.00 61.14     0.229 C 
+ATOM     78  NZ  LYS A 234      10.848  38.103   5.093  1.00 62.38    -0.079 N 
+ATOM     79  H   LYS A 234      16.465  38.328   2.226  1.00 55.47     0.163 HD
+ATOM     80  HZ1 LYS A 234      10.729  38.077   5.975  1.00 62.38     0.274 HD
+ATOM     81  HZ2 LYS A 234      10.282  38.689   4.735  1.00 62.38     0.274 HD
+ATOM     82  HZ3 LYS A 234      10.696  37.296   4.749  1.00 62.38     0.274 HD
+ATOM     83  N   TRP A 235      16.226  41.489   2.707  1.00 51.95    -0.346 N 
+ATOM     84  CA  TRP A 235      16.305  42.850   3.230  1.00 51.04     0.181 C 
+ATOM     85  C   TRP A 235      17.323  43.734   2.505  1.00 52.75     0.241 C 
+ATOM     86  O   TRP A 235      17.204  44.960   2.533  1.00 50.29    -0.271 OA
+ATOM     87  CB  TRP A 235      16.633  42.825   4.727  1.00 48.84     0.075 C 
+ATOM     88  CG  TRP A 235      15.567  42.179   5.589  1.00 46.31    -0.028 A 
+ATOM     89  CD1 TRP A 235      15.672  41.009   6.291  1.00 44.54     0.096 A 
+ATOM     90  CD2 TRP A 235      14.253  42.685   5.851  1.00 44.76    -0.002 A 
+ATOM     91  NE1 TRP A 235      14.504  40.758   6.975  1.00 45.13    -0.365 N 
+ATOM     92  CE2 TRP A 235      13.612  41.773   6.720  1.00 45.23     0.042 A 
+ATOM     93  CE3 TRP A 235      13.549  43.824   5.437  1.00 45.60     0.014 A 
+ATOM     94  CZ2 TRP A 235      12.303  41.960   7.184  1.00 44.71     0.030 A 
+ATOM     95  CZ3 TRP A 235      12.244  44.012   5.896  1.00 45.52     0.001 A 
+ATOM     96  CH2 TRP A 235      11.639  43.081   6.763  1.00 42.93     0.002 A 
+ATOM     97  H   TRP A 235      16.621  40.900   3.194  1.00 51.95     0.163 HD
+ATOM     98  HE1 TRP A 235      14.356  40.077   7.480  1.00 45.13     0.165 HD
+ATOM     99  N   GLU A 236      18.326  43.124   1.868  1.00 53.96    -0.346 N 
+ATOM    100  CA  GLU A 236      19.335  43.903   1.149  1.00 56.00     0.177 C 
+ATOM    101  C   GLU A 236      18.667  44.602  -0.023  1.00 58.05     0.241 C 
+ATOM    102  O   GLU A 236      17.848  44.012  -0.714  1.00 57.85    -0.271 OA
+ATOM    103  CB  GLU A 236      20.461  43.010   0.606  1.00 56.73     0.045 C 
+ATOM    104  CG  GLU A 236      21.368  42.319   1.635  1.00 54.81     0.116 C 
+ATOM    105  CD  GLU A 236      22.331  43.264   2.341  1.00 54.15     0.172 C 
+ATOM    106  OE1 GLU A 236      22.630  44.343   1.793  1.00 53.19    -0.648 OA
+ATOM    107  OE2 GLU A 236      22.801  42.916   3.446  1.00 55.32    -0.648 OA
+ATOM    108  H   GLU A 236      18.439  42.272   1.840  1.00 53.96     0.163 HD
+ATOM    109  N   MET A 237      19.013  45.863  -0.248  1.00 61.52    -0.346 N 
+ATOM    110  CA  MET A 237      18.439  46.608  -1.361  1.00 65.39     0.177 C 
+ATOM    111  C   MET A 237      19.545  47.438  -1.999  1.00 66.13     0.241 C 
+ATOM    112  O   MET A 237      20.645  47.512  -1.463  1.00 65.94    -0.271 OA
+ATOM    113  CB  MET A 237      17.285  47.499  -0.874  1.00 67.93     0.045 C 
+ATOM    114  CG  MET A 237      17.682  48.698  -0.024  1.00 70.63     0.076 C 
+ATOM    115  SD  MET A 237      16.234  49.514   0.727  1.00 76.19    -0.173 SA
+ATOM    116  CE  MET A 237      15.355  50.137  -0.718  1.00 72.29     0.089 C 
+ATOM    117  H   MET A 237      19.576  46.304   0.229  1.00 61.52     0.163 HD
+ATOM    118  N   GLU A 238      19.260  48.054  -3.140  1.00 68.57    -0.346 N 
+ATOM    119  CA  GLU A 238      20.266  48.850  -3.841  1.00 70.93     0.177 C 
+ATOM    120  C   GLU A 238      20.231  50.338  -3.498  1.00 71.19     0.241 C 
+ATOM    121  O   GLU A 238      19.197  50.991  -3.622  1.00 70.90    -0.271 OA
+ATOM    122  CB  GLU A 238      20.114  48.643  -5.357  1.00 73.12     0.045 C 
+ATOM    123  CG  GLU A 238      21.090  49.433  -6.229  1.00 76.97     0.116 C 
+ATOM    124  CD  GLU A 238      21.163  48.889  -7.656  1.00 79.71     0.172 C 
+ATOM    125  OE1 GLU A 238      20.103  48.571  -8.238  1.00 81.01    -0.648 OA
+ATOM    126  OE2 GLU A 238      22.280  48.783  -8.205  1.00 80.82    -0.648 OA
+ATOM    127  H   GLU A 238      18.492  48.025  -3.526  1.00 68.57     0.163 HD
+ATOM    128  N   ARG A 239      21.378  50.862  -3.073  1.00 71.88    -0.346 N 
+ATOM    129  CA  ARG A 239      21.517  52.266  -2.701  1.00 73.20     0.176 C 
+ATOM    130  C   ARG A 239      20.974  53.229  -3.735  1.00 72.85     0.241 C 
+ATOM    131  O   ARG A 239      20.324  54.210  -3.392  1.00 73.39    -0.271 OA
+ATOM    132  CB  ARG A 239      22.986  52.593  -2.439  1.00 75.13     0.036 C 
+ATOM    133  CG  ARG A 239      23.593  51.697  -1.389  1.00 77.71     0.023 C 
+ATOM    134  CD  ARG A 239      25.048  52.012  -1.085  1.00 78.74     0.138 C 
+ATOM    135  NE  ARG A 239      25.566  50.999  -0.173  1.00 80.49    -0.227 N 
+ATOM    136  CZ  ARG A 239      26.780  51.000   0.356  1.00 82.27     0.665 C 
+ATOM    137  NH1 ARG A 239      27.635  51.975   0.068  1.00 84.82    -0.235 N 
+ATOM    138  NH2 ARG A 239      27.138  50.022   1.177  1.00 82.35    -0.235 N 
+ATOM    139  H   ARG A 239      22.104  50.408  -2.992  1.00 71.88     0.163 HD
+ATOM    140  HE  ARG A 239      25.042  50.350   0.038  1.00 80.49     0.177 HD
+ATOM    141 HH11 ARG A 239      27.401  52.609  -0.464  1.00 84.82     0.174 HD
+ATOM    142 HH12 ARG A 239      28.423  51.972   0.413  1.00 84.82     0.174 HD
+ATOM    143 HH21 ARG A 239      26.583  49.392   1.363  1.00 82.35     0.174 HD
+ATOM    144 HH22 ARG A 239      27.925  50.018   1.523  1.00 82.35     0.174 HD
+ATOM    145  N   THR A 240      21.251  52.951  -5.002  1.00 73.14    -0.344 N 
+ATOM    146  CA  THR A 240      20.794  53.802  -6.093  1.00 74.25     0.205 C 
+ATOM    147  C   THR A 240      19.277  53.965  -6.110  1.00 73.87     0.243 C 
+ATOM    148  O   THR A 240      18.748  54.858  -6.773  1.00 73.93    -0.271 OA
+ATOM    149  CB  THR A 240      21.269  53.241  -7.453  1.00 75.24     0.146 C 
+ATOM    150  OG1 THR A 240      22.700  53.317  -7.515  1.00 76.69    -0.393 OA
+ATOM    151  CG2 THR A 240      20.674  54.034  -8.616  1.00 75.85     0.042 C 
+ATOM    152  H   THR A 240      21.707  52.267  -5.254  1.00 73.14     0.163 HD
+ATOM    153  HG1 THR A 240      22.965  53.012  -8.251  1.00 76.69     0.210 HD
+ATOM    154  N   ASP A 241      18.583  53.105  -5.372  1.00 73.52    -0.345 N 
+ATOM    155  CA  ASP A 241      17.127  53.143  -5.292  1.00 73.54     0.186 C 
+ATOM    156  C   ASP A 241      16.635  54.226  -4.331  1.00 73.58     0.241 C 
+ATOM    157  O   ASP A 241      15.441  54.537  -4.291  1.00 73.01    -0.271 OA
+ATOM    158  CB  ASP A 241      16.596  51.785  -4.830  1.00 74.38     0.147 C 
+ATOM    159  CG  ASP A 241      16.566  50.755  -5.942  1.00 75.79     0.175 C 
+ATOM    160  OD1 ASP A 241      17.541  50.677  -6.732  1.00 74.76    -0.648 OA
+ATOM    161  OD2 ASP A 241      15.559  50.014  -6.012  1.00 75.67    -0.648 OA
+ATOM    162  H   ASP A 241      18.944  52.482  -4.902  1.00 73.52     0.163 HD
+ATOM    163  N   ILE A 242      17.558  54.797  -3.563  1.00 72.87    -0.346 N 
+ATOM    164  CA  ILE A 242      17.215  55.827  -2.593  1.00 72.47     0.180 C 
+ATOM    165  C   ILE A 242      17.934  57.144  -2.841  1.00 72.34     0.241 C 
+ATOM    166  O   ILE A 242      19.123  57.166  -3.157  1.00 72.48    -0.271 OA
+ATOM    167  CB  ILE A 242      17.556  55.369  -1.164  1.00 72.67     0.013 C 
+ATOM    168  CG1 ILE A 242      16.784  54.093  -0.828  1.00 72.65     0.002 C 
+ATOM    169  CG2 ILE A 242      17.227  56.473  -0.170  1.00 72.12     0.012 C 
+ATOM    170  CD1 ILE A 242      17.216  53.456   0.463  1.00 72.97     0.005 C 
+ATOM    171  H   ILE A 242      18.394  54.599  -3.590  1.00 72.87     0.163 HD
+ATOM    172  N   THR A 243      17.197  58.238  -2.691  1.00 71.93    -0.344 N 
+ATOM    173  CA  THR A 243      17.748  59.575  -2.861  1.00 71.98     0.205 C 
+ATOM    174  C   THR A 243      18.017  60.128  -1.464  1.00 72.21     0.243 C 
+ATOM    175  O   THR A 243      17.104  60.223  -0.642  1.00 71.43    -0.271 OA
+ATOM    176  CB  THR A 243      16.749  60.510  -3.583  1.00 72.08     0.146 C 
+ATOM    177  OG1 THR A 243      16.389  59.948  -4.851  1.00 72.91    -0.393 OA
+ATOM    178  CG2 THR A 243      17.366  61.891  -3.798  1.00 71.96     0.042 C 
+ATOM    179  H   THR A 243      16.362  58.225  -2.487  1.00 71.93     0.163 HD
+ATOM    180  HG1 THR A 243      15.846  60.457  -5.239  1.00 72.91     0.210 HD
+ATOM    181  N   MET A 244      19.269  60.483  -1.194  1.00 72.50    -0.346 N 
+ATOM    182  CA  MET A 244      19.646  61.026   0.107  1.00 73.09     0.177 C 
+ATOM    183  C   MET A 244      19.450  62.534   0.176  1.00 74.76     0.241 C 
+ATOM    184  O   MET A 244      19.742  63.252  -0.783  1.00 75.94    -0.271 OA
+ATOM    185  CB  MET A 244      21.105  60.697   0.419  1.00 71.47     0.045 C 
+ATOM    186  CG  MET A 244      21.373  59.224   0.618  1.00 71.05     0.076 C 
+ATOM    187  SD  MET A 244      20.496  58.567   2.038  1.00 69.81    -0.173 SA
+ATOM    188  CE  MET A 244      21.704  58.846   3.328  1.00 69.92     0.089 C 
+ATOM    189  H   MET A 244      19.919  60.417  -1.754  1.00 72.50     0.163 HD
+ATOM    190  N   LYS A 245      18.946  63.006   1.313  1.00 75.68    -0.346 N 
+ATOM    191  CA  LYS A 245      18.717  64.431   1.535  1.00 77.15     0.176 C 
+ATOM    192  C   LYS A 245      19.684  64.839   2.639  1.00 78.88     0.241 C 
+ATOM    193  O   LYS A 245      20.875  64.537   2.567  1.00 79.41    -0.271 OA
+ATOM    194  CB  LYS A 245      17.283  64.664   2.004  1.00 76.99     0.035 C 
+ATOM    195  CG  LYS A 245      16.209  64.092   1.091  1.00 76.45     0.004 C 
+ATOM    196  CD  LYS A 245      16.009  64.935  -0.144  1.00 76.41     0.027 C 
+ATOM    197  CE  LYS A 245      14.727  64.544  -0.841  1.00 76.44     0.229 C 
+ATOM    198  NZ  LYS A 245      14.423  65.478  -1.952  1.00 78.56    -0.079 N 
+ATOM    199  H   LYS A 245      18.727  62.508   1.979  1.00 75.68     0.163 HD
+ATOM    200  HZ1 LYS A 245      13.666  65.231  -2.349  1.00 78.56     0.274 HD
+ATOM    201  HZ2 LYS A 245      14.334  66.303  -1.630  1.00 78.56     0.274 HD
+ATOM    202  HZ3 LYS A 245      15.087  65.461  -2.544  1.00 78.56     0.274 HD
+ATOM    203  N   HIS A 246      19.171  65.522   3.659  1.00 80.80    -0.346 N 
+ATOM    204  CA  HIS A 246      19.998  65.931   4.787  1.00 82.31     0.182 C 
+ATOM    205  C   HIS A 246      19.443  65.312   6.058  1.00 81.64     0.241 C 
+ATOM    206  O   HIS A 246      18.291  64.879   6.096  1.00 80.82    -0.271 OA
+ATOM    207  CB  HIS A 246      20.050  67.455   4.929  1.00 84.81     0.095 C 
+ATOM    208  CG  HIS A 246      20.683  68.154   3.761  1.00 87.69     0.053 A 
+ATOM    209  ND1 HIS A 246      21.734  67.614   3.048  1.00 89.19    -0.247 NA
+ATOM    210  CD2 HIS A 246      20.424  69.357   3.197  1.00 88.14     0.116 A 
+ATOM    211  CE1 HIS A 246      22.093  68.456   2.092  1.00 88.86     0.207 A 
+ATOM    212  NE2 HIS A 246      21.314  69.520   2.162  1.00 89.15    -0.359 N 
+ATOM    213  H   HIS A 246      18.346  65.758   3.716  1.00 80.80     0.163 HD
+ATOM    214  HE2 HIS A 246      21.357  70.205   1.643  1.00 89.15     0.166 HD
+ATOM    215  N   LYS A 247      20.277  65.279   7.092  1.00 81.77    -0.346 N 
+ATOM    216  CA  LYS A 247      19.920  64.689   8.377  1.00 82.31     0.176 C 
+ATOM    217  C   LYS A 247      18.532  65.053   8.852  1.00 82.65     0.241 C 
+ATOM    218  O   LYS A 247      17.923  66.002   8.356  1.00 83.34    -0.271 OA
+ATOM    219  CB  LYS A 247      20.922  65.112   9.450  1.00 82.67     0.035 C 
+ATOM    220  CG  LYS A 247      22.362  64.782   9.145  1.00 82.51     0.004 C 
+ATOM    221  CD  LYS A 247      23.264  65.221  10.283  1.00 82.40     0.027 C 
+ATOM    222  CE  LYS A 247      24.706  64.849  10.007  1.00 82.92     0.229 C 
+ATOM    223  NZ  LYS A 247      25.587  65.183  11.154  1.00 82.78    -0.079 N 
+ATOM    224  H   LYS A 247      21.074  65.602   7.067  1.00 81.77     0.163 HD
+ATOM    225  HZ1 LYS A 247      26.425  64.953  10.962  1.00 82.78     0.274 HD
+ATOM    226  HZ2 LYS A 247      25.549  66.058  11.313  1.00 82.78     0.274 HD
+ATOM    227  HZ3 LYS A 247      25.316  64.738  11.876  1.00 82.78     0.274 HD
+ATOM    228  N   LEU A 248      18.040  64.284   9.816  1.00 82.72    -0.346 N 
+ATOM    229  CA  LEU A 248      16.736  64.538  10.408  1.00 82.90     0.177 C 
+ATOM    230  C   LEU A 248      17.015  65.409  11.631  1.00 83.50     0.240 C 
+ATOM    231  O   LEU A 248      17.610  64.941  12.601  1.00 82.32    -0.271 OA
+ATOM    232  CB  LEU A 248      16.084  63.225  10.836  1.00 81.85     0.038 C 
+ATOM    233  CG  LEU A 248      15.788  62.297   9.667  1.00 81.09    -0.020 C 
+ATOM    234  CD1 LEU A 248      15.132  61.029  10.165  1.00 79.91     0.009 C 
+ATOM    235  CD2 LEU A 248      14.884  63.020   8.681  1.00 81.05     0.009 C 
+ATOM    236  H   LEU A 248      18.451  63.603  10.143  1.00 82.72     0.163 HD
+ATOM    237  N   GLY A 249      16.570  66.662  11.572  1.00 85.01    -0.351 N 
+ATOM    238  CA  GLY A 249      16.821  67.634  12.626  1.00 85.90     0.225 C 
+ATOM    239  C   GLY A 249      16.176  67.514  13.986  1.00 86.85     0.235 C 
+ATOM    240  O   GLY A 249      16.580  68.185  14.941  1.00 87.71    -0.272 OA
+ATOM    241  H   GLY A 249      16.111  66.972  10.914  1.00 85.01     0.163 HD
+ATOM    242  N   GLY A 250      15.155  66.677  14.093  1.00 87.25    -0.351 N 
+ATOM    243  CA  GLY A 250      14.465  66.532  15.368  1.00 87.29     0.225 C 
+ATOM    244  C   GLY A 250      15.317  65.928  16.462  1.00 87.02     0.235 C 
+ATOM    245  O   GLY A 250      15.582  64.716  16.484  1.00 88.28    -0.272 OA
+ATOM    246  H   GLY A 250      14.849  66.191  13.453  1.00 87.25     0.163 HD
+ATOM    247  N   GLY A 251      15.733  66.769  17.395  1.00 86.35    -0.351 N 
+ATOM    248  CA  GLY A 251      16.552  66.278  18.479  1.00 85.64     0.225 C 
+ATOM    249  C   GLY A 251      17.847  65.788  17.900  1.00 84.67     0.236 C 
+ATOM    250  O   GLY A 251      18.837  65.646  18.647  1.00 85.94    -0.272 OA
+ATOM    251  H   GLY A 251      15.555  67.610  17.417  1.00 86.35     0.163 HD
+ATOM    252  N   GLN A 252      17.825  65.621  16.572  1.00 82.58    -0.346 N 
+ATOM    253  CA  GLN A 252      18.916  65.133  15.712  1.00 79.24     0.177 C 
+ATOM    254  C   GLN A 252      19.563  63.896  16.247  1.00 77.15     0.241 C 
+ATOM    255  O   GLN A 252      20.179  63.848  17.343  1.00 76.99    -0.271 OA
+ATOM    256  CB  GLN A 252      19.919  66.250  15.439  1.00 79.48     0.044 C 
+ATOM    257  CG  GLN A 252      19.287  67.403  14.681  1.00 80.23     0.105 C 
+ATOM    258  CD  GLN A 252      20.247  67.973  13.637  1.00 80.93     0.215 C 
+ATOM    259  OE1 GLN A 252      21.419  67.587  13.613  1.00 81.14    -0.274 OA
+ATOM    260  NE2 GLN A 252      19.768  68.887  12.774  1.00 81.61    -0.370 N 
+ATOM    261  H   GLN A 252      17.119  65.803  16.115  1.00 82.58     0.163 HD
+ATOM    262 1HE2 GLN A 252      18.945  69.132  12.820  1.00 81.61     0.159 HD
+ATOM    263 2HE2 GLN A 252      20.285  69.226  12.176  1.00 81.61     0.159 HD
+ATOM    264  N   TYR A 253      19.380  62.901  15.389  1.00 73.40    -0.346 N 
+ATOM    265  CA  TYR A 253      19.797  61.558  15.615  1.00 69.41     0.180 C 
+ATOM    266  C   TYR A 253      21.170  61.150  15.118  1.00 69.03     0.241 C 
+ATOM    267  O   TYR A 253      21.462  59.951  15.013  1.00 68.04    -0.271 OA
+ATOM    268  CB  TYR A 253      18.751  60.632  14.998  1.00 66.37     0.073 C 
+ATOM    269  CG  TYR A 253      17.336  61.026  15.344  1.00 62.65    -0.056 A 
+ATOM    270  CD1 TYR A 253      16.637  61.974  14.585  1.00 60.65     0.010 A 
+ATOM    271  CD2 TYR A 253      16.700  60.470  16.448  1.00 61.63     0.010 A 
+ATOM    272  CE1 TYR A 253      15.341  62.350  14.930  1.00 59.34     0.037 A 
+ATOM    273  CE2 TYR A 253      15.411  60.842  16.800  1.00 60.07     0.037 A 
+ATOM    274  CZ  TYR A 253      14.736  61.773  16.043  1.00 59.87     0.065 A 
+ATOM    275  OH  TYR A 253      13.457  62.111  16.424  1.00 58.52    -0.361 OA
+ATOM    276  H   TYR A 253      18.991  63.010  14.630  1.00 73.40     0.163 HD
+ATOM    277  HH  TYR A 253      12.970  61.427  16.409  1.00 58.52     0.217 HD
+ATOM    278  N   GLY A 254      22.021  62.123  14.818  1.00 69.03    -0.351 N 
+ATOM    279  CA  GLY A 254      23.363  61.816  14.342  1.00 68.88     0.225 C 
+ATOM    280  C   GLY A 254      23.397  61.624  12.840  1.00 68.47     0.236 C 
+ATOM    281  O   GLY A 254      23.033  62.516  12.078  1.00 69.21    -0.272 OA
+ATOM    282  H   GLY A 254      21.843  62.962  14.882  1.00 69.03     0.163 HD
+ATOM    283  N   GLU A 255      23.821  60.442  12.415  1.00 67.42    -0.346 N 
+ATOM    284  CA  GLU A 255      23.933  60.144  10.996  1.00 66.50     0.177 C 
+ATOM    285  C   GLU A 255      22.688  59.538  10.343  1.00 65.46     0.241 C 
+ATOM    286  O   GLU A 255      22.786  58.576   9.587  1.00 64.92    -0.271 OA
+ATOM    287  CB  GLU A 255      25.135  59.231  10.778  1.00 67.42     0.045 C 
+ATOM    288  CG  GLU A 255      26.450  59.839  11.246  1.00 68.21     0.116 C 
+ATOM    289  CD  GLU A 255      27.021  60.854  10.265  1.00 70.75     0.172 C 
+ATOM    290  OE1 GLU A 255      26.322  61.832   9.905  1.00 70.82    -0.648 OA
+ATOM    291  OE2 GLU A 255      28.186  60.673   9.854  1.00 72.63    -0.648 OA
+ATOM    292  H   GLU A 255      24.050  59.796  12.935  1.00 67.42     0.163 HD
+ATOM    293  N   VAL A 256      21.521  60.104  10.624  1.00 62.72    -0.346 N 
+ATOM    294  CA  VAL A 256      20.287  59.609  10.031  1.00 61.22     0.180 C 
+ATOM    295  C   VAL A 256      19.743  60.676   9.100  1.00 60.94     0.241 C 
+ATOM    296  O   VAL A 256      19.564  61.826   9.512  1.00 62.36    -0.271 OA
+ATOM    297  CB  VAL A 256      19.236  59.299  11.105  1.00 58.33     0.009 C 
+ATOM    298  CG1 VAL A 256      17.971  58.790  10.455  1.00 56.62     0.012 C 
+ATOM    299  CG2 VAL A 256      19.796  58.292  12.086  1.00 56.25     0.012 C 
+ATOM    300  H   VAL A 256      21.422  60.774  11.154  1.00 62.72     0.163 HD
+ATOM    301  N   TYR A 257      19.481  60.304   7.849  1.00 59.94    -0.346 N 
+ATOM    302  CA  TYR A 257      18.980  61.266   6.874  1.00 59.44     0.180 C 
+ATOM    303  C   TYR A 257      17.583  60.943   6.367  1.00 58.77     0.241 C 
+ATOM    304  O   TYR A 257      17.094  59.824   6.485  1.00 56.54    -0.271 OA
+ATOM    305  CB  TYR A 257      19.917  61.349   5.657  1.00 60.66     0.073 C 
+ATOM    306  CG  TYR A 257      21.355  61.720   5.956  1.00 62.61    -0.056 A 
+ATOM    307  CD1 TYR A 257      22.182  60.865   6.688  1.00 63.06     0.010 A 
+ATOM    308  CD2 TYR A 257      21.892  62.927   5.506  1.00 63.87     0.010 A 
+ATOM    309  CE1 TYR A 257      23.503  61.199   6.965  1.00 63.50     0.037 A 
+ATOM    310  CE2 TYR A 257      23.219  63.272   5.778  1.00 64.17     0.037 A 
+ATOM    311  CZ  TYR A 257      24.015  62.404   6.511  1.00 64.70     0.065 A 
+ATOM    312  OH  TYR A 257      25.318  62.740   6.800  1.00 65.43    -0.361 OA
+ATOM    313  H   TYR A 257      19.586  59.505   7.547  1.00 59.94     0.163 HD
+ATOM    314  HH  TYR A 257      25.495  63.490   6.466  1.00 65.43     0.217 HD
+ATOM    315  N   GLU A 258      16.946  61.961   5.807  1.00 59.07    -0.346 N 
+ATOM    316  CA  GLU A 258      15.638  61.810   5.209  1.00 59.24     0.177 C 
+ATOM    317  C   GLU A 258      15.990  61.371   3.802  1.00 58.57     0.240 C 
+ATOM    318  O   GLU A 258      16.935  61.884   3.207  1.00 58.12    -0.271 OA
+ATOM    319  CB  GLU A 258      14.894  63.150   5.174  1.00 59.75     0.045 C 
+ATOM    320  CG  GLU A 258      13.724  63.201   4.195  1.00 61.47     0.116 C 
+ATOM    321  CD  GLU A 258      12.899  64.473   4.343  1.00 64.85     0.172 C 
+ATOM    322  OE1 GLU A 258      13.508  65.554   4.520  1.00 64.15    -0.648 OA
+ATOM    323  OE2 GLU A 258      11.646  64.396   4.271  1.00 64.83    -0.648 OA
+ATOM    324  H   GLU A 258      17.264  62.759   5.765  1.00 59.07     0.163 HD
+ATOM    325  N   GLY A 259      15.257  60.406   3.275  1.00 58.18    -0.351 N 
+ATOM    326  CA  GLY A 259      15.541  59.951   1.935  1.00 58.07     0.225 C 
+ATOM    327  C   GLY A 259      14.254  59.626   1.220  1.00 59.13     0.236 C 
+ATOM    328  O   GLY A 259      13.178  59.679   1.811  1.00 58.24    -0.272 OA
+ATOM    329  H   GLY A 259      14.604  60.010   3.669  1.00 58.18     0.163 HD
+ATOM    330  N   VAL A 260      14.361  59.291  -0.060  1.00 61.00    -0.346 N 
+ATOM    331  CA  VAL A 260      13.188  58.938  -0.841  1.00 62.98     0.180 C 
+ATOM    332  C   VAL A 260      13.431  57.610  -1.540  1.00 64.45     0.241 C 
+ATOM    333  O   VAL A 260      14.503  57.378  -2.096  1.00 64.52    -0.271 OA
+ATOM    334  CB  VAL A 260      12.866  60.005  -1.916  1.00 62.37     0.009 C 
+ATOM    335  CG1 VAL A 260      11.497  59.732  -2.516  1.00 61.84     0.012 C 
+ATOM    336  CG2 VAL A 260      12.912  61.389  -1.312  1.00 62.29     0.012 C 
+ATOM    337  H   VAL A 260      15.103  59.262  -0.493  1.00 61.00     0.163 HD
+ATOM    338  N   TRP A 261      12.436  56.735  -1.489  1.00 66.38    -0.346 N 
+ATOM    339  CA  TRP A 261      12.526  55.442  -2.144  1.00 69.00     0.181 C 
+ATOM    340  C   TRP A 261      11.820  55.619  -3.491  1.00 69.59     0.241 C 
+ATOM    341  O   TRP A 261      10.634  55.309  -3.632  1.00 69.12    -0.271 OA
+ATOM    342  CB  TRP A 261      11.828  54.378  -1.292  1.00 69.70     0.075 C 
+ATOM    343  CG  TRP A 261      12.195  52.963  -1.636  1.00 72.26    -0.028 A 
+ATOM    344  CD1 TRP A 261      13.202  52.547  -2.463  1.00 72.49     0.096 A 
+ATOM    345  CD2 TRP A 261      11.588  51.771  -1.113  1.00 73.56    -0.002 A 
+ATOM    346  NE1 TRP A 261      13.261  51.173  -2.485  1.00 73.00    -0.365 N 
+ATOM    347  CE2 TRP A 261      12.284  50.670  -1.666  1.00 73.84     0.042 A 
+ATOM    348  CE3 TRP A 261      10.527  51.526  -0.228  1.00 73.26     0.014 A 
+ATOM    349  CZ2 TRP A 261      11.951  49.342  -1.363  1.00 74.77     0.030 A 
+ATOM    350  CZ3 TRP A 261      10.195  50.205   0.075  1.00 74.03     0.001 A 
+ATOM    351  CH2 TRP A 261      10.906  49.129  -0.494  1.00 74.68     0.002 A 
+ATOM    352  H   TRP A 261      11.694  56.874  -1.076  1.00 66.38     0.163 HD
+ATOM    353  HE1 TRP A 261      13.821  50.705  -2.940  1.00 73.00     0.165 HD
+ATOM    354  N   LYS A 262      12.570  56.141  -4.463  1.00 70.59    -0.346 N 
+ATOM    355  CA  LYS A 262      12.076  56.409  -5.816  1.00 71.66     0.176 C 
+ATOM    356  C   LYS A 262      10.910  55.522  -6.229  1.00 71.27     0.241 C 
+ATOM    357  O   LYS A 262       9.811  56.011  -6.471  1.00 70.41    -0.271 OA
+ATOM    358  CB  LYS A 262      13.216  56.261  -6.832  1.00 72.41     0.035 C 
+ATOM    359  CG  LYS A 262      14.375  57.227  -6.623  1.00 72.39     0.004 C 
+ATOM    360  CD  LYS A 262      15.544  56.858  -7.519  1.00 73.33     0.027 C 
+ATOM    361  CE  LYS A 262      16.745  57.746  -7.269  1.00 73.99     0.229 C 
+ATOM    362  NZ  LYS A 262      17.905  57.308  -8.099  1.00 75.72    -0.079 N 
+ATOM    363  H   LYS A 262      13.396  56.353  -4.352  1.00 70.59     0.163 HD
+ATOM    364  HZ1 LYS A 262      18.533  57.938  -8.088  1.00 75.72     0.274 HD
+ATOM    365  HZ2 LYS A 262      18.238  56.552  -7.769  1.00 75.72     0.274 HD
+ATOM    366  HZ3 LYS A 262      17.637  57.172  -8.937  1.00 75.72     0.274 HD
+ATOM    367  N   LYS A 263      11.162  54.219  -6.295  1.00 72.14    -0.346 N 
+ATOM    368  CA  LYS A 263      10.155  53.234  -6.681  1.00 73.97     0.176 C 
+ATOM    369  C   LYS A 263       8.746  53.568  -6.211  1.00 74.71     0.241 C 
+ATOM    370  O   LYS A 263       7.823  53.677  -7.019  1.00 75.35    -0.271 OA
+ATOM    371  CB  LYS A 263      10.519  51.856  -6.128  1.00 75.06     0.035 C 
+ATOM    372  CG  LYS A 263      11.641  51.141  -6.846  1.00 76.87     0.004 C 
+ATOM    373  CD  LYS A 263      11.927  49.813  -6.160  1.00 79.19     0.027 C 
+ATOM    374  CE  LYS A 263      13.021  49.030  -6.870  1.00 80.93     0.229 C 
+ATOM    375  NZ  LYS A 263      13.311  47.741  -6.178  1.00 81.38    -0.079 N 
+ATOM    376  H   LYS A 263      11.930  53.877  -6.115  1.00 72.14     0.163 HD
+ATOM    377  HZ1 LYS A 263      13.953  47.307  -6.615  1.00 81.38     0.274 HD
+ATOM    378  HZ2 LYS A 263      13.578  47.905  -5.345  1.00 81.38     0.274 HD
+ATOM    379  HZ3 LYS A 263      12.575  47.241  -6.160  1.00 81.38     0.274 HD
+ATOM    380  N   TYR A 264       8.584  53.717  -4.900  1.00 75.12    -0.346 N 
+ATOM    381  CA  TYR A 264       7.279  54.010  -4.323  1.00 75.07     0.180 C 
+ATOM    382  C   TYR A 264       7.088  55.486  -3.965  1.00 73.31     0.241 C 
+ATOM    383  O   TYR A 264       6.063  55.862  -3.402  1.00 73.48    -0.271 OA
+ATOM    384  CB  TYR A 264       7.056  53.133  -3.079  1.00 77.45     0.073 C 
+ATOM    385  CG  TYR A 264       7.153  51.637  -3.341  1.00 79.30    -0.056 A 
+ATOM    386  CD1 TYR A 264       8.369  51.043  -3.687  1.00 80.17     0.010 A 
+ATOM    387  CD2 TYR A 264       6.021  50.823  -3.266  1.00 80.61     0.010 A 
+ATOM    388  CE1 TYR A 264       8.455  49.671  -3.958  1.00 81.71     0.037 A 
+ATOM    389  CE2 TYR A 264       6.091  49.453  -3.531  1.00 81.49     0.037 A 
+ATOM    390  CZ  TYR A 264       7.311  48.882  -3.877  1.00 82.40     0.065 A 
+ATOM    391  OH  TYR A 264       7.384  47.528  -4.141  1.00 82.52    -0.361 OA
+ATOM    392  H   TYR A 264       9.221  53.652  -4.326  1.00 75.12     0.163 HD
+ATOM    393  HH  TYR A 264       6.623  47.184  -4.053  1.00 82.52     0.217 HD
+ATOM    394  N   SER A 265       8.067  56.320  -4.304  1.00 71.04    -0.344 N 
+ATOM    395  CA  SER A 265       7.990  57.746  -3.998  1.00 69.32     0.200 C 
+ATOM    396  C   SER A 265       7.757  57.960  -2.506  1.00 67.31     0.243 C 
+ATOM    397  O   SER A 265       7.077  58.903  -2.106  1.00 66.77    -0.271 OA
+ATOM    398  CB  SER A 265       6.851  58.412  -4.785  1.00 70.55     0.199 C 
+ATOM    399  OG  SER A 265       7.099  58.394  -6.183  1.00 72.66    -0.398 OA
+ATOM    400  H   SER A 265       8.785  56.080  -4.712  1.00 71.04     0.163 HD
+ATOM    401  HG  SER A 265       6.461  58.762  -6.586  1.00 72.66     0.209 HD
+ATOM    402  N   LEU A 266       8.326  57.074  -1.694  1.00 64.53    -0.346 N 
+ATOM    403  CA  LEU A 266       8.190  57.135  -0.246  1.00 61.17     0.177 C 
+ATOM    404  C   LEU A 266       9.339  57.842   0.440  1.00 58.42     0.241 C 
+ATOM    405  O   LEU A 266      10.509  57.627   0.101  1.00 58.24    -0.271 OA
+ATOM    406  CB  LEU A 266       8.111  55.722   0.346  1.00 61.93     0.038 C 
+ATOM    407  CG  LEU A 266       6.763  55.125   0.749  1.00 63.93    -0.020 C 
+ATOM    408  CD1 LEU A 266       6.969  53.667   1.142  1.00 64.36     0.009 C 
+ATOM    409  CD2 LEU A 266       6.153  55.914   1.905  1.00 62.10     0.009 C 
+ATOM    410  H   LEU A 266       8.805  56.416  -1.972  1.00 64.53     0.163 HD
+ATOM    411  N   THR A 267       9.007  58.688   1.409  1.00 54.37    -0.344 N 
+ATOM    412  CA  THR A 267      10.035  59.354   2.191  1.00 51.10     0.205 C 
+ATOM    413  C   THR A 267      10.407  58.288   3.220  1.00 47.52     0.243 C 
+ATOM    414  O   THR A 267       9.532  57.620   3.752  1.00 43.76    -0.271 OA
+ATOM    415  CB  THR A 267       9.487  60.568   2.935  1.00 52.02     0.146 C 
+ATOM    416  OG1 THR A 267       8.889  61.463   1.998  1.00 56.53    -0.393 OA
+ATOM    417  CG2 THR A 267      10.606  61.294   3.669  1.00 49.48     0.042 C 
+ATOM    418  H   THR A 267       8.199  58.887   1.627  1.00 54.37     0.163 HD
+ATOM    419  HG1 THR A 267       8.585  62.132   2.404  1.00 56.53     0.210 HD
+ATOM    420  N   VAL A 268      11.694  58.122   3.484  1.00 46.44    -0.346 N 
+ATOM    421  CA  VAL A 268      12.146  57.124   4.445  1.00 46.16     0.180 C 
+ATOM    422  C   VAL A 268      13.240  57.701   5.325  1.00 47.08     0.241 C 
+ATOM    423  O   VAL A 268      13.760  58.781   5.056  1.00 45.51    -0.271 OA
+ATOM    424  CB  VAL A 268      12.715  55.867   3.736  1.00 46.07     0.009 C 
+ATOM    425  CG1 VAL A 268      11.639  55.203   2.887  1.00 43.67     0.012 C 
+ATOM    426  CG2 VAL A 268      13.917  56.259   2.874  1.00 44.96     0.012 C 
+ATOM    427  H   VAL A 268      12.325  58.577   3.117  1.00 46.44     0.163 HD
+ATOM    428  N   ALA A 269      13.575  56.970   6.380  1.00 48.07    -0.346 N 
+ATOM    429  CA  ALA A 269      14.627  57.379   7.295  1.00 50.67     0.172 C 
+ATOM    430  C   ALA A 269      15.778  56.417   7.031  1.00 52.15     0.240 C 
+ATOM    431  O   ALA A 269      15.570  55.207   6.972  1.00 51.96    -0.271 OA
+ATOM    432  CB  ALA A 269      14.147  57.263   8.747  1.00 49.26     0.042 C 
+ATOM    433  H   ALA A 269      13.199  56.224   6.584  1.00 48.07     0.163 HD
+ATOM    434  N   VAL A 270      16.986  56.949   6.877  1.00 53.57    -0.346 N 
+ATOM    435  CA  VAL A 270      18.142  56.116   6.594  1.00 54.89     0.180 C 
+ATOM    436  C   VAL A 270      19.305  56.380   7.534  1.00 56.85     0.241 C 
+ATOM    437  O   VAL A 270      19.944  57.430   7.460  1.00 56.40    -0.271 OA
+ATOM    438  CB  VAL A 270      18.639  56.352   5.159  1.00 56.77     0.009 C 
+ATOM    439  CG1 VAL A 270      19.791  55.398   4.837  1.00 58.30     0.012 C 
+ATOM    440  CG2 VAL A 270      17.498  56.176   4.183  1.00 57.88     0.012 C 
+ATOM    441  H   VAL A 270      17.155  57.790   6.933  1.00 53.57     0.163 HD
+ATOM    442  N   LYS A 271      19.580  55.431   8.420  1.00 59.38    -0.346 N 
+ATOM    443  CA  LYS A 271      20.695  55.568   9.342  1.00 62.10     0.176 C 
+ATOM    444  C   LYS A 271      21.911  55.083   8.577  1.00 65.08     0.241 C 
+ATOM    445  O   LYS A 271      21.881  54.013   7.968  1.00 65.22    -0.271 OA
+ATOM    446  CB  LYS A 271      20.498  54.700  10.581  1.00 62.16     0.035 C 
+ATOM    447  CG  LYS A 271      21.608  54.846  11.622  1.00 62.86     0.004 C 
+ATOM    448  CD  LYS A 271      21.385  53.941  12.824  1.00 63.00     0.027 C 
+ATOM    449  CE  LYS A 271      22.350  54.281  13.960  1.00 64.51     0.229 C 
+ATOM    450  NZ  LYS A 271      22.218  53.375  15.147  1.00 62.56    -0.079 N 
+ATOM    451  H   LYS A 271      19.133  54.701   8.503  1.00 59.38     0.163 HD
+ATOM    452  HZ1 LYS A 271      22.954  53.428  15.644  1.00 62.56     0.274 HD
+ATOM    453  HZ2 LYS A 271      21.514  53.622  15.633  1.00 62.56     0.274 HD
+ATOM    454  HZ3 LYS A 271      22.107  52.537  14.870  1.00 62.56     0.274 HD
+ATOM    455  N   THR A 272      22.978  55.871   8.600  1.00 68.00    -0.344 N 
+ATOM    456  CA  THR A 272      24.195  55.506   7.894  1.00 71.54     0.205 C 
+ATOM    457  C   THR A 272      25.377  55.297   8.832  1.00 73.74     0.243 C 
+ATOM    458  O   THR A 272      25.313  55.584  10.028  1.00 71.86    -0.271 OA
+ATOM    459  CB  THR A 272      24.578  56.587   6.868  1.00 72.61     0.146 C 
+ATOM    460  OG1 THR A 272      23.437  56.898   6.062  1.00 75.00    -0.393 OA
+ATOM    461  CG2 THR A 272      25.692  56.095   5.957  1.00 74.51     0.042 C 
+ATOM    462  H   THR A 272      23.017  56.621   9.019  1.00 68.00     0.163 HD
+ATOM    463  HG1 THR A 272      23.642  57.489   5.501  1.00 75.00     0.210 HD
+ATOM    464  N   LEU A 273      26.457  54.790   8.254  1.00 78.07    -0.346 N 
+ATOM    465  CA  LEU A 273      27.702  54.514   8.956  1.00 82.48     0.177 C 
+ATOM    466  C   LEU A 273      28.738  54.236   7.876  1.00 85.51     0.241 C 
+ATOM    467  O   LEU A 273      28.553  53.325   7.069  1.00 86.63    -0.271 OA
+ATOM    468  CB  LEU A 273      27.538  53.282   9.839  1.00 82.24     0.038 C 
+ATOM    469  CG  LEU A 273      28.828  52.681  10.392  1.00 82.28    -0.020 C 
+ATOM    470  CD1 LEU A 273      28.710  52.619  11.893  1.00 83.20     0.009 C 
+ATOM    471  CD2 LEU A 273      29.074  51.293   9.810  1.00 82.27     0.009 C 
+ATOM    472  H   LEU A 273      26.487  54.591   7.418  1.00 78.07     0.163 HD
+ATOM    473  N   LYS A 274      29.821  55.008   7.846  1.00 88.77    -0.345 N 
+ATOM    474  CA  LYS A 274      30.843  54.804   6.818  1.00 91.83     0.188 C 
+ATOM    475  C   LYS A 274      32.290  54.864   7.326  1.00 93.94     0.242 C 
+ATOM    476  O   LYS A 274      33.155  54.117   6.850  1.00 94.37    -0.271 OA
+ATOM    477  CB  LYS A 274      30.637  55.818   5.679  1.00 91.53     0.024 C 
+ATOM    478  H   LYS A 274      29.983  55.645   8.400  1.00 88.77     0.163 HD
+ATOM    479  N   GLU A 275      32.552  55.745   8.291  1.00 95.90    -0.345 N 
+ATOM    480  CA  GLU A 275      33.898  55.896   8.837  1.00 97.52     0.188 C 
+ATOM    481  C   GLU A 275      33.968  55.503  10.315  1.00 98.81     0.242 C 
+ATOM    482  O   GLU A 275      35.057  55.307  10.860  1.00 99.49    -0.271 OA
+ATOM    483  CB  GLU A 275      34.376  57.337   8.639  1.00 97.11     0.024 C 
+ATOM    484  H   GLU A 275      31.963  56.264   8.643  1.00 95.90     0.163 HD
+ATOM    485  N   ASP A 276      32.809  55.385  10.961  1.00 99.47    -0.345 N 
+ATOM    486  CA  ASP A 276      32.760  54.991  12.368  1.00 99.86     0.188 C 
+ATOM    487  C   ASP A 276      32.989  53.485  12.448  1.00 99.95     0.242 C 
+ATOM    488  O   ASP A 276      32.105  52.733  12.861  1.00100.43    -0.271 OA
+ATOM    489  CB  ASP A 276      31.404  55.352  12.977  1.00 99.35     0.024 C 
+ATOM    490  H   ASP A 276      32.040  55.529  10.603  1.00 99.47     0.163 HD
+ATOM    491  N   THR A 277      34.180  53.056  12.041  1.00 99.71    -0.345 N 
+ATOM    492  CA  THR A 277      34.569  51.645  12.039  1.00 99.90     0.188 C 
+ATOM    493  C   THR A 277      34.257  50.854  13.322  1.00100.13     0.242 C 
+ATOM    494  O   THR A 277      33.990  49.648  13.265  1.00100.21    -0.271 OA
+ATOM    495  CB  THR A 277      36.052  51.537  11.721  1.00 99.29     0.024 C 
+ATOM    496  H   THR A 277      34.796  53.583  11.753  1.00 99.71     0.163 HD
+ATOM    497  N   MET A 278      34.302  51.520  14.474  1.00 99.85    -0.345 N 
+ATOM    498  CA  MET A 278      34.030  50.854  15.748  1.00 99.22     0.188 C 
+ATOM    499  C   MET A 278      32.639  50.221  15.796  1.00 98.27     0.242 C 
+ATOM    500  O   MET A 278      32.435  49.201  16.457  1.00 98.74    -0.271 OA
+ATOM    501  CB  MET A 278      34.186  51.845  16.897  1.00 99.64     0.024 C 
+ATOM    502  H   MET A 278      34.488  52.357  14.540  1.00 99.85     0.163 HD
+ATOM    503  N   GLU A 279      31.691  50.818  15.084  1.00 96.47    -0.345 N 
+ATOM    504  CA  GLU A 279      30.326  50.319  15.084  1.00 94.72     0.188 C 
+ATOM    505  C   GLU A 279      30.070  49.072  14.240  1.00 93.41     0.242 C 
+ATOM    506  O   GLU A 279      29.436  48.140  14.723  1.00 93.39    -0.271 OA
+ATOM    507  CB  GLU A 279      29.384  51.426  14.667  1.00 94.73     0.024 C 
+ATOM    508  H   GLU A 279      31.819  51.513  14.595  1.00 96.47     0.163 HD
+ATOM    509  N   VAL A 280      30.552  49.054  12.997  1.00 91.37    -0.346 N 
+ATOM    510  CA  VAL A 280      30.348  47.921  12.085  1.00 88.84     0.180 C 
+ATOM    511  C   VAL A 280      29.748  46.662  12.713  1.00 86.97     0.241 C 
+ATOM    512  O   VAL A 280      28.670  46.226  12.321  1.00 86.66    -0.271 OA
+ATOM    513  CB  VAL A 280      31.658  47.526  11.375  1.00 89.22     0.009 C 
+ATOM    514  CG1 VAL A 280      31.446  46.246  10.568  1.00 88.91     0.012 C 
+ATOM    515  CG2 VAL A 280      32.105  48.654  10.456  1.00 89.13     0.012 C 
+ATOM    516  H   VAL A 280      31.008  49.699  12.656  1.00 91.37     0.163 HD
+ATOM    517  N   GLU A 281      30.445  46.077  13.681  1.00 84.76    -0.346 N 
+ATOM    518  CA  GLU A 281      29.955  44.876  14.342  1.00 83.11     0.177 C 
+ATOM    519  C   GLU A 281      28.612  45.194  14.998  1.00 81.36     0.241 C 
+ATOM    520  O   GLU A 281      27.635  44.460  14.838  1.00 80.56    -0.271 OA
+ATOM    521  CB  GLU A 281      30.965  44.422  15.405  1.00 84.28     0.045 C 
+ATOM    522  CG  GLU A 281      30.855  42.960  15.844  1.00 86.64     0.116 C 
+ATOM    523  CD  GLU A 281      29.533  42.627  16.515  1.00 88.23     0.172 C 
+ATOM    524  OE1 GLU A 281      29.105  43.406  17.394  1.00 90.49    -0.648 OA
+ATOM    525  OE2 GLU A 281      28.930  41.584  16.170  1.00 87.17    -0.648 OA
+ATOM    526  H   GLU A 281      31.204  46.361  13.969  1.00 84.76     0.163 HD
+ATOM    527  N   GLU A 282      28.577  46.306  15.727  1.00 79.49    -0.346 N 
+ATOM    528  CA  GLU A 282      27.374  46.749  16.424  1.00 77.65     0.177 C 
+ATOM    529  C   GLU A 282      26.294  47.284  15.485  1.00 74.59     0.241 C 
+ATOM    530  O   GLU A 282      25.105  47.096  15.733  1.00 73.01    -0.271 OA
+ATOM    531  CB  GLU A 282      27.727  47.822  17.455  1.00 79.86     0.045 C 
+ATOM    532  CG  GLU A 282      26.734  47.895  18.605  1.00 84.77     0.116 C 
+ATOM    533  CD  GLU A 282      26.657  46.590  19.389  1.00 87.19     0.172 C 
+ATOM    534  OE1 GLU A 282      26.358  45.540  18.777  1.00 89.24    -0.648 OA
+ATOM    535  OE2 GLU A 282      26.897  46.611  20.617  1.00 88.68    -0.648 OA
+ATOM    536  H   GLU A 282      29.253  46.827  15.831  1.00 79.49     0.163 HD
+ATOM    537  N   PHE A 283      26.711  47.954  14.414  1.00 70.83    -0.346 N 
+ATOM    538  CA  PHE A 283      25.772  48.496  13.448  1.00 67.86     0.180 C 
+ATOM    539  C   PHE A 283      25.078  47.335  12.747  1.00 67.06     0.241 C 
+ATOM    540  O   PHE A 283      23.920  47.441  12.329  1.00 67.13    -0.271 OA
+ATOM    541  CB  PHE A 283      26.510  49.349  12.416  1.00 67.63     0.073 C 
+ATOM    542  CG  PHE A 283      25.608  50.001  11.404  1.00 66.52    -0.056 A 
+ATOM    543  CD1 PHE A 283      24.905  51.154  11.723  1.00 67.08     0.007 A 
+ATOM    544  CD2 PHE A 283      25.467  49.461  10.130  1.00 66.38     0.007 A 
+ATOM    545  CE1 PHE A 283      24.070  51.763  10.783  1.00 68.14     0.001 A 
+ATOM    546  CE2 PHE A 283      24.635  50.059   9.183  1.00 67.22     0.001 A 
+ATOM    547  CZ  PHE A 283      23.936  51.215   9.507  1.00 66.73     0.000 A 
+ATOM    548  H   PHE A 283      27.538  48.104  14.231  1.00 70.83     0.163 HD
+ATOM    549  N   LEU A 284      25.801  46.224  12.628  1.00 64.87    -0.346 N 
+ATOM    550  CA  LEU A 284      25.289  45.026  11.972  1.00 62.96     0.177 C 
+ATOM    551  C   LEU A 284      24.442  44.156  12.896  1.00 61.21     0.241 C 
+ATOM    552  O   LEU A 284      23.539  43.461  12.436  1.00 61.25    -0.271 OA
+ATOM    553  CB  LEU A 284      26.447  44.197  11.405  1.00 64.06     0.038 C 
+ATOM    554  CG  LEU A 284      26.547  44.102   9.880  1.00 64.43    -0.020 C 
+ATOM    555  CD1 LEU A 284      26.613  45.484   9.267  1.00 65.05     0.009 C 
+ATOM    556  CD2 LEU A 284      27.777  43.304   9.512  1.00 66.26     0.009 C 
+ATOM    557  H   LEU A 284      26.604  46.145  12.926  1.00 64.87     0.163 HD
+ATOM    558  N   LYS A 285      24.736  44.186  14.191  1.00 58.53    -0.345 N 
+ATOM    559  CA  LYS A 285      23.966  43.397  15.146  1.00 57.98     0.188 C 
+ATOM    560  C   LYS A 285      22.591  44.049  15.315  1.00 57.30     0.242 C 
+ATOM    561  O   LYS A 285      21.613  43.393  15.700  1.00 56.30    -0.271 OA
+ATOM    562  CB  LYS A 285      24.697  43.329  16.487  1.00 57.31     0.024 C 
+ATOM    563  H   LYS A 285      25.371  44.652  14.535  1.00 58.53     0.163 HD
+ATOM    564  N   GLU A 286      22.539  45.348  15.014  1.00 56.28    -0.346 N 
+ATOM    565  CA  GLU A 286      21.317  46.135  15.110  1.00 55.16     0.177 C 
+ATOM    566  C   GLU A 286      20.398  45.703  13.978  1.00 53.83     0.241 C 
+ATOM    567  O   GLU A 286      19.231  45.370  14.199  1.00 52.91    -0.271 OA
+ATOM    568  CB  GLU A 286      21.631  47.624  14.970  1.00 55.63     0.045 C 
+ATOM    569  CG  GLU A 286      20.505  48.531  15.451  1.00 58.77     0.116 C 
+ATOM    570  CD  GLU A 286      20.688  49.994  15.065  1.00 59.04     0.172 C 
+ATOM    571  OE1 GLU A 286      21.812  50.533  15.171  1.00 58.96    -0.648 OA
+ATOM    572  OE2 GLU A 286      19.686  50.618  14.670  1.00 60.00    -0.648 OA
+ATOM    573  H   GLU A 286      23.221  45.798  14.746  1.00 56.28     0.163 HD
+ATOM    574  N   ALA A 287      20.947  45.711  12.767  1.00 52.07    -0.346 N 
+ATOM    575  CA  ALA A 287      20.217  45.309  11.576  1.00 51.83     0.172 C 
+ATOM    576  C   ALA A 287      19.607  43.921  11.775  1.00 51.57     0.240 C 
+ATOM    577  O   ALA A 287      18.441  43.691  11.475  1.00 51.39    -0.271 OA
+ATOM    578  CB  ALA A 287      21.158  45.299  10.384  1.00 51.73     0.042 C 
+ATOM    579  H   ALA A 287      21.759  45.952  12.615  1.00 52.07     0.163 HD
+ATOM    580  N   ALA A 288      20.399  43.001  12.301  1.00 51.41    -0.346 N 
+ATOM    581  CA  ALA A 288      19.928  41.648  12.528  1.00 51.99     0.172 C 
+ATOM    582  C   ALA A 288      18.749  41.602  13.497  1.00 51.75     0.240 C 
+ATOM    583  O   ALA A 288      17.811  40.832  13.301  1.00 52.98    -0.271 OA
+ATOM    584  CB  ALA A 288      21.073  40.776  13.047  1.00 51.08     0.042 C 
+ATOM    585  H   ALA A 288      21.215  43.141  12.534  1.00 51.41     0.163 HD
+ATOM    586  N   VAL A 289      18.796  42.417  14.545  1.00 52.47    -0.346 N 
+ATOM    587  CA  VAL A 289      17.710  42.439  15.527  1.00 52.70     0.180 C 
+ATOM    588  C   VAL A 289      16.405  42.923  14.912  1.00 51.55     0.241 C 
+ATOM    589  O   VAL A 289      15.339  42.360  15.167  1.00 51.82    -0.271 OA
+ATOM    590  CB  VAL A 289      18.038  43.362  16.718  1.00 54.91     0.009 C 
+ATOM    591  CG1 VAL A 289      16.817  43.474  17.647  1.00 55.02     0.012 C 
+ATOM    592  CG2 VAL A 289      19.245  42.814  17.483  1.00 55.14     0.012 C 
+ATOM    593  H   VAL A 289      19.441  42.962  14.708  1.00 52.47     0.163 HD
+ATOM    594  N   MET A 290      16.505  43.971  14.100  1.00 50.10    -0.346 N 
+ATOM    595  CA  MET A 290      15.348  44.559  13.447  1.00 50.04     0.177 C 
+ATOM    596  C   MET A 290      14.684  43.637  12.425  1.00 49.91     0.241 C 
+ATOM    597  O   MET A 290      13.524  43.831  12.069  1.00 49.44    -0.271 OA
+ATOM    598  CB  MET A 290      15.753  45.885  12.801  1.00 49.40     0.045 C 
+ATOM    599  CG  MET A 290      16.124  46.960  13.835  1.00 51.15     0.076 C 
+ATOM    600  SD  MET A 290      16.662  48.518  13.103  1.00 50.95    -0.173 SA
+ATOM    601  CE  MET A 290      18.220  48.082  12.504  1.00 55.74     0.089 C 
+ATOM    602  H   MET A 290      17.249  44.360  13.914  1.00 50.10     0.163 HD
+ATOM    603  N   LYS A 291      15.419  42.634  11.961  1.00 49.33    -0.346 N 
+ATOM    604  CA  LYS A 291      14.871  41.686  11.003  1.00 49.48     0.176 C 
+ATOM    605  C   LYS A 291      14.019  40.671  11.733  1.00 49.68     0.241 C 
+ATOM    606  O   LYS A 291      13.132  40.062  11.141  1.00 50.41    -0.271 OA
+ATOM    607  CB  LYS A 291      15.999  40.966  10.262  1.00 48.09     0.035 C 
+ATOM    608  CG  LYS A 291      16.766  41.879   9.332  1.00 47.20     0.004 C 
+ATOM    609  CD  LYS A 291      18.026  41.232   8.772  1.00 45.40     0.027 C 
+ATOM    610  CE  LYS A 291      18.773  42.257   7.917  1.00 45.37     0.229 C 
+ATOM    611  NZ  LYS A 291      19.993  41.734   7.267  1.00 43.59    -0.079 N 
+ATOM    612  H   LYS A 291      16.235  42.485  12.188  1.00 49.33     0.163 HD
+ATOM    613  HZ1 LYS A 291      20.481  42.413   6.961  1.00 43.59     0.274 HD
+ATOM    614  HZ2 LYS A 291      20.469  41.270   7.859  1.00 43.59     0.274 HD
+ATOM    615  HZ3 LYS A 291      19.765  41.204   6.590  1.00 43.59     0.274 HD
+ATOM    616  N   GLU A 292      14.289  40.517  13.028  1.00 50.48    -0.346 N 
+ATOM    617  CA  GLU A 292      13.592  39.553  13.873  1.00 52.39     0.177 C 
+ATOM    618  C   GLU A 292      12.330  40.075  14.538  1.00 53.08     0.241 C 
+ATOM    619  O   GLU A 292      11.654  39.325  15.245  1.00 53.34    -0.271 OA
+ATOM    620  CB  GLU A 292      14.528  39.047  14.978  1.00 53.95     0.045 C 
+ATOM    621  CG  GLU A 292      15.871  38.509  14.501  1.00 58.38     0.116 C 
+ATOM    622  CD  GLU A 292      15.731  37.318  13.567  1.00 61.43     0.172 C 
+ATOM    623  OE1 GLU A 292      15.011  36.358  13.934  1.00 62.12    -0.648 OA
+ATOM    624  OE2 GLU A 292      16.344  37.346  12.473  1.00 62.52    -0.648 OA
+ATOM    625  H   GLU A 292      14.888  40.974  13.443  1.00 50.48     0.163 HD
+ATOM    626  N   ILE A 293      12.011  41.348  14.337  1.00 52.71    -0.346 N 
+ATOM    627  CA  ILE A 293      10.826  41.901  14.972  1.00 51.30     0.180 C 
+ATOM    628  C   ILE A 293       9.874  42.596  14.026  1.00 50.67     0.241 C 
+ATOM    629  O   ILE A 293      10.288  43.358  13.149  1.00 52.29    -0.271 OA
+ATOM    630  CB  ILE A 293      11.199  42.899  16.109  1.00 52.91     0.013 C 
+ATOM    631  CG1 ILE A 293      12.171  43.958  15.587  1.00 51.99     0.002 C 
+ATOM    632  CG2 ILE A 293      11.796  42.151  17.287  1.00 50.51     0.012 C 
+ATOM    633  CD1 ILE A 293      12.547  44.999  16.615  1.00 52.93     0.005 C 
+ATOM    634  H   ILE A 293      12.457  41.897  13.848  1.00 52.71     0.163 HD
+ATOM    635  N   LYS A 294       8.588  42.321  14.209  1.00 47.80    -0.345 N 
+ATOM    636  CA  LYS A 294       7.562  42.933  13.393  1.00 47.10     0.188 C 
+ATOM    637  C   LYS A 294       6.323  43.141  14.252  1.00 45.09     0.242 C 
+ATOM    638  O   LYS A 294       5.854  42.213  14.901  1.00 46.79    -0.271 OA
+ATOM    639  CB  LYS A 294       7.241  42.040  12.182  1.00 47.78     0.024 C 
+ATOM    640  H   LYS A 294       8.292  41.778  14.806  1.00 47.80     0.163 HD
+ATOM    641  N   HIS A 295       5.805  44.364  14.258  1.00 43.66    -0.346 N 
+ATOM    642  CA  HIS A 295       4.615  44.708  15.039  1.00 41.90     0.182 C 
+ATOM    643  C   HIS A 295       4.136  46.069  14.554  1.00 42.48     0.243 C 
+ATOM    644  O   HIS A 295       4.931  46.907  14.151  1.00 41.83    -0.271 OA
+ATOM    645  CB  HIS A 295       4.961  44.777  16.530  1.00 40.40     0.095 C 
+ATOM    646  CG  HIS A 295       3.788  45.059  17.423  1.00 40.45     0.053 A 
+ATOM    647  ND1 HIS A 295       3.198  46.223  17.780  1.00 40.26    -0.247 NA
+ATOM    648  CD2 HIS A 295       3.103  44.065  18.090  1.00 38.33     0.116 A 
+ATOM    649  CE1 HIS A 295       2.179  45.914  18.647  1.00 38.69     0.207 A 
+ATOM    650  NE2 HIS A 295       2.142  44.606  18.820  1.00 39.50    -0.359 N 
+ATOM    651  H   HIS A 295       6.132  45.021  13.810  1.00 43.66     0.163 HD
+ATOM    652  HE2 HIS A 295       1.588  44.179  19.321  1.00 39.50     0.166 HD
+ATOM    653  N   PRO A 296       2.817  46.298  14.560  1.00 43.44    -0.337 N 
+ATOM    654  CA  PRO A 296       2.306  47.587  14.105  1.00 42.20     0.179 C 
+ATOM    655  C   PRO A 296       2.751  48.787  14.943  1.00 41.62     0.241 C 
+ATOM    656  O   PRO A 296       2.652  49.934  14.486  1.00 39.92    -0.271 OA
+ATOM    657  CB  PRO A 296       0.787  47.381  14.107  1.00 42.80     0.037 C 
+ATOM    658  CG  PRO A 296       0.580  46.319  15.134  1.00 45.27     0.022 C 
+ATOM    659  CD  PRO A 296       1.704  45.369  14.837  1.00 43.89     0.127 C 
+ATOM    660  N   ASN A 297       3.236  48.534  16.156  1.00 39.67    -0.346 N 
+ATOM    661  CA  ASN A 297       3.699  49.629  17.001  1.00 39.31     0.184 C 
+ATOM    662  C   ASN A 297       5.216  49.665  17.225  1.00 37.98     0.241 C 
+ATOM    663  O   ASN A 297       5.702  50.233  18.211  1.00 37.10    -0.271 OA
+ATOM    664  CB  ASN A 297       2.931  49.624  18.322  1.00 39.99     0.121 C 
+ATOM    665  CG  ASN A 297       1.445  49.867  18.113  1.00 41.69     0.151 C 
+ATOM    666  OD1 ASN A 297       0.609  48.910  18.515  1.00 41.92    -0.178 OA
+ATOM    667  ND2 ASN A 297       1.057  50.903  17.585  1.00 39.88    -0.381 N 
+ATOM    668  H   ASN A 297       3.305  47.750  16.503  1.00 39.67     0.163 HD
+ATOM    669 1HD2 ASN A 297       1.626  51.499  17.338  1.00 39.88     0.158 HD
+ATOM    670 2HD2 ASN A 297       0.216  51.034  17.461  1.00 39.88     0.158 HD
+ATOM    671  N   LEU A 298       5.948  49.050  16.298  1.00 36.70    -0.346 N 
+ATOM    672  CA  LEU A 298       7.414  49.052  16.316  1.00 36.10     0.177 C 
+ATOM    673  C   LEU A 298       7.831  49.626  14.969  1.00 36.33     0.241 C 
+ATOM    674  O   LEU A 298       7.298  49.218  13.941  1.00 36.81    -0.271 OA
+ATOM    675  CB  LEU A 298       7.968  47.637  16.497  1.00 36.17     0.038 C 
+ATOM    676  CG  LEU A 298       7.855  47.003  17.891  1.00 34.58    -0.020 C 
+ATOM    677  CD1 LEU A 298       8.517  45.647  17.876  1.00 39.15     0.009 C 
+ATOM    678  CD2 LEU A 298       8.561  47.867  18.923  1.00 37.88     0.009 C 
+ATOM    679  H   LEU A 298       5.608  48.617  15.637  1.00 36.70     0.163 HD
+ATOM    680  N   VAL A 299       8.752  50.592  14.965  1.00 37.31    -0.346 N 
+ATOM    681  CA  VAL A 299       9.170  51.219  13.718  1.00 36.63     0.180 C 
+ATOM    682  C   VAL A 299       9.499  50.126  12.713  1.00 39.43     0.241 C 
+ATOM    683  O   VAL A 299      10.309  49.243  12.978  1.00 39.46    -0.271 OA
+ATOM    684  CB  VAL A 299      10.381  52.163  13.930  1.00 37.24     0.009 C 
+ATOM    685  CG1 VAL A 299      11.635  51.365  14.234  1.00 34.47     0.012 C 
+ATOM    686  CG2 VAL A 299      10.573  53.064  12.703  1.00 34.19     0.012 C 
+ATOM    687  H   VAL A 299       9.142  50.894  15.669  1.00 37.31     0.163 HD
+ATOM    688  N   GLN A 300       8.832  50.187  11.564  1.00 43.21    -0.346 N 
+ATOM    689  CA  GLN A 300       8.983  49.195  10.504  1.00 43.64     0.177 C 
+ATOM    690  C   GLN A 300      10.237  49.295   9.652  1.00 42.10     0.241 C 
+ATOM    691  O   GLN A 300      10.465  50.296   8.974  1.00 42.17    -0.271 OA
+ATOM    692  CB  GLN A 300       7.744  49.234   9.594  1.00 46.33     0.044 C 
+ATOM    693  CG  GLN A 300       7.815  48.324   8.348  1.00 52.59     0.105 C 
+ATOM    694  CD  GLN A 300       6.586  48.460   7.448  1.00 57.17     0.215 C 
+ATOM    695  OE1 GLN A 300       6.144  49.575   7.131  1.00 57.56    -0.274 OA
+ATOM    696  NE2 GLN A 300       6.033  47.323   7.028  1.00 57.72    -0.370 N 
+ATOM    697  H   GLN A 300       8.273  50.813  11.376  1.00 43.21     0.163 HD
+ATOM    698 1HE2 GLN A 300       6.367  46.568   7.268  1.00 57.72     0.159 HD
+ATOM    699 2HE2 GLN A 300       5.342  47.344   6.516  1.00 57.72     0.159 HD
+ATOM    700  N   LEU A 301      11.039  48.235   9.692  1.00 41.59    -0.346 N 
+ATOM    701  CA  LEU A 301      12.256  48.137   8.892  1.00 41.46     0.177 C 
+ATOM    702  C   LEU A 301      11.829  47.953   7.432  1.00 42.91     0.241 C 
+ATOM    703  O   LEU A 301      10.920  47.168   7.150  1.00 42.98    -0.271 OA
+ATOM    704  CB  LEU A 301      13.065  46.916   9.319  1.00 40.66     0.038 C 
+ATOM    705  CG  LEU A 301      14.291  46.592   8.462  1.00 40.96    -0.020 C 
+ATOM    706  CD1 LEU A 301      15.440  47.542   8.809  1.00 37.90     0.009 C 
+ATOM    707  CD2 LEU A 301      14.711  45.167   8.714  1.00 41.23     0.009 C 
+ATOM    708  H   LEU A 301      10.891  47.548  10.187  1.00 41.59     0.163 HD
+ATOM    709  N   LEU A 302      12.474  48.670   6.513  1.00 43.44    -0.346 N 
+ATOM    710  CA  LEU A 302      12.145  48.560   5.100  1.00 44.73     0.177 C 
+ATOM    711  C   LEU A 302      13.242  47.835   4.321  1.00 46.78     0.240 C 
+ATOM    712  O   LEU A 302      12.950  47.066   3.406  1.00 48.59    -0.271 OA
+ATOM    713  CB  LEU A 302      11.908  49.944   4.495  1.00 46.05     0.038 C 
+ATOM    714  CG  LEU A 302      10.705  50.740   5.014  1.00 48.46    -0.020 C 
+ATOM    715  CD1 LEU A 302      10.650  52.084   4.304  1.00 47.22     0.009 C 
+ATOM    716  CD2 LEU A 302       9.412  49.955   4.784  1.00 47.61     0.009 C 
+ATOM    717  H   LEU A 302      13.106  49.226   6.691  1.00 43.44     0.163 HD
+ATOM    718  N   GLY A 303      14.500  48.063   4.691  1.00 47.94    -0.351 N 
+ATOM    719  CA  GLY A 303      15.597  47.408   4.002  1.00 48.26     0.225 C 
+ATOM    720  C   GLY A 303      16.950  47.785   4.568  1.00 50.35     0.236 C 
+ATOM    721  O   GLY A 303      17.052  48.700   5.380  1.00 50.03    -0.272 OA
+ATOM    722  H   GLY A 303      14.734  48.588   5.331  1.00 47.94     0.163 HD
+ATOM    723  N   VAL A 304      17.988  47.069   4.151  1.00 50.80    -0.346 N 
+ATOM    724  CA  VAL A 304      19.344  47.342   4.607  1.00 53.93     0.180 C 
+ATOM    725  C   VAL A 304      20.325  47.425   3.439  1.00 56.63     0.241 C 
+ATOM    726  O   VAL A 304      19.997  47.094   2.300  1.00 57.53    -0.271 OA
+ATOM    727  CB  VAL A 304      19.863  46.239   5.556  1.00 52.27     0.009 C 
+ATOM    728  CG1 VAL A 304      19.020  46.174   6.812  1.00 51.24     0.012 C 
+ATOM    729  CG2 VAL A 304      19.852  44.907   4.834  1.00 52.19     0.012 C 
+ATOM    730  H   VAL A 304      17.926  46.414   3.598  1.00 50.80     0.163 HD
+ATOM    731  N   CYS A 305      21.532  47.887   3.740  1.00 59.76    -0.345 N 
+ATOM    732  CA  CYS A 305      22.607  47.985   2.763  1.00 61.84     0.185 C 
+ATOM    733  C   CYS A 305      23.859  47.630   3.532  1.00 64.06     0.241 C 
+ATOM    734  O   CYS A 305      24.688  48.489   3.823  1.00 65.36    -0.271 OA
+ATOM    735  CB  CYS A 305      22.719  49.399   2.198  1.00 62.20     0.105 C 
+ATOM    736  SG  CYS A 305      21.428  49.798   1.004  1.00 64.17    -0.180 SA
+ATOM    737  H   CYS A 305      21.752  48.156   4.527  1.00 59.76     0.163 HD
+ATOM    738  HG  CYS A 305      21.289  48.881   0.243  1.00 64.17     0.101 HD
+ATOM    739  N   THR A 306      23.962  46.351   3.879  1.00 66.99    -0.345 N 
+ATOM    740  CA  THR A 306      25.085  45.830   4.639  1.00 69.85     0.188 C 
+ATOM    741  C   THR A 306      26.114  45.073   3.783  1.00 72.15     0.242 C 
+ATOM    742  O   THR A 306      26.743  44.120   4.259  1.00 72.28    -0.271 OA
+ATOM    743  CB  THR A 306      24.563  44.931   5.754  1.00 69.22     0.024 C 
+ATOM    744  H   THR A 306      23.374  45.757   3.676  1.00 66.99     0.163 HD
+ATOM    745  N   ARG A 307      26.294  45.500   2.533  1.00 73.95    -0.345 N 
+ATOM    746  CA  ARG A 307      27.262  44.861   1.635  1.00 76.50     0.188 C 
+ATOM    747  C   ARG A 307      28.431  45.810   1.349  1.00 78.42     0.242 C 
+ATOM    748  O   ARG A 307      29.445  45.779   2.046  1.00 79.36    -0.271 OA
+ATOM    749  CB  ARG A 307      26.584  44.449   0.330  1.00 75.99     0.024 C 
+ATOM    750  H   ARG A 307      25.866  46.159   2.184  1.00 73.95     0.163 HD
+ATOM    751  N   GLU A 308      28.284  46.652   0.327  1.00 80.21    -0.345 N 
+ATOM    752  CA  GLU A 308      29.318  47.620  -0.040  1.00 81.72     0.188 C 
+ATOM    753  C   GLU A 308      29.573  48.582   1.131  1.00 83.75     0.244 C 
+ATOM    754  O   GLU A 308      28.927  48.475   2.174  1.00 84.22    -0.271 OA
+ATOM    755  CB  GLU A 308      28.883  48.393  -1.280  1.00 81.28     0.024 C 
+ATOM    756  H   GLU A 308      27.584  46.678  -0.172  1.00 80.21     0.163 HD
+ATOM    757  N   PRO A 309      30.517  49.534   0.972  1.00 84.89    -0.337 N 
+ATOM    758  CA  PRO A 309      30.864  50.515   2.015  1.00 84.85     0.179 C 
+ATOM    759  C   PRO A 309      29.727  51.300   2.700  1.00 84.59     0.243 C 
+ATOM    760  O   PRO A 309      29.034  50.723   3.530  1.00 86.37    -0.271 OA
+ATOM    761  CB  PRO A 309      31.905  51.389   1.318  1.00 85.14     0.037 C 
+ATOM    762  CG  PRO A 309      32.629  50.402   0.476  1.00 85.17     0.022 C 
+ATOM    763  CD  PRO A 309      31.488  49.606  -0.136  1.00 85.61     0.127 C 
+ATOM    764  N   PRO A 310      29.507  52.603   2.376  1.00 83.25    -0.337 N 
+ATOM    765  CA  PRO A 310      28.416  53.316   3.071  1.00 80.78     0.179 C 
+ATOM    766  C   PRO A 310      27.192  52.480   3.474  1.00 78.46     0.241 C 
+ATOM    767  O   PRO A 310      26.223  52.375   2.721  1.00 78.57    -0.271 OA
+ATOM    768  CB  PRO A 310      28.054  54.422   2.080  1.00 81.01     0.037 C 
+ATOM    769  CG  PRO A 310      29.373  54.777   1.519  1.00 82.44     0.022 C 
+ATOM    770  CD  PRO A 310      29.991  53.416   1.242  1.00 82.85     0.127 C 
+ATOM    771  N   PHE A 311      27.241  51.897   4.672  1.00 75.31    -0.346 N 
+ATOM    772  CA  PHE A 311      26.143  51.072   5.181  1.00 72.06     0.180 C 
+ATOM    773  C   PHE A 311      24.875  51.881   5.456  1.00 68.75     0.241 C 
+ATOM    774  O   PHE A 311      24.931  53.026   5.905  1.00 68.52    -0.271 OA
+ATOM    775  CB  PHE A 311      26.556  50.365   6.478  1.00 72.58     0.073 C 
+ATOM    776  CG  PHE A 311      27.584  49.276   6.298  1.00 73.78    -0.056 A 
+ATOM    777  CD1 PHE A 311      28.168  48.672   7.410  1.00 73.70     0.007 A 
+ATOM    778  CD2 PHE A 311      27.969  48.847   5.032  1.00 74.03     0.007 A 
+ATOM    779  CE1 PHE A 311      29.118  47.663   7.264  1.00 73.73     0.001 A 
+ATOM    780  CE2 PHE A 311      28.923  47.836   4.877  1.00 73.88     0.001 A 
+ATOM    781  CZ  PHE A 311      29.496  47.246   5.993  1.00 73.20     0.000 A 
+ATOM    782  H   PHE A 311      27.908  51.968   5.210  1.00 75.31     0.163 HD
+ATOM    783  N   TYR A 312      23.729  51.266   5.188  1.00 65.31    -0.346 N 
+ATOM    784  CA  TYR A 312      22.431  51.893   5.411  1.00 60.52     0.180 C 
+ATOM    785  C   TYR A 312      21.518  50.957   6.184  1.00 58.65     0.241 C 
+ATOM    786  O   TYR A 312      21.767  49.765   6.276  1.00 60.02    -0.271 OA
+ATOM    787  CB  TYR A 312      21.720  52.175   4.093  1.00 58.28     0.073 C 
+ATOM    788  CG  TYR A 312      22.233  53.311   3.247  1.00 58.01    -0.056 A 
+ATOM    789  CD1 TYR A 312      21.658  53.559   2.000  1.00 58.17     0.010 A 
+ATOM    790  CD2 TYR A 312      23.274  54.134   3.670  1.00 57.28     0.010 A 
+ATOM    791  CE1 TYR A 312      22.103  54.590   1.189  1.00 59.38     0.037 A 
+ATOM    792  CE2 TYR A 312      23.734  55.180   2.859  1.00 58.49     0.037 A 
+ATOM    793  CZ  TYR A 312      23.140  55.396   1.620  1.00 58.78     0.065 A 
+ATOM    794  OH  TYR A 312      23.572  56.403   0.796  1.00 60.20    -0.361 OA
+ATOM    795  H   TYR A 312      23.682  50.468   4.870  1.00 65.31     0.163 HD
+ATOM    796  HH  TYR A 312      24.200  56.819   1.167  1.00 60.20     0.217 HD
+ATOM    797  N   ILE A 313      20.459  51.526   6.741  1.00 56.26    -0.346 N 
+ATOM    798  CA  ILE A 313      19.405  50.788   7.428  1.00 53.19     0.180 C 
+ATOM    799  C   ILE A 313      18.204  51.683   7.188  1.00 51.32     0.241 C 
+ATOM    800  O   ILE A 313      18.102  52.759   7.773  1.00 49.65    -0.271 OA
+ATOM    801  CB  ILE A 313      19.611  50.631   8.945  1.00 51.98     0.013 C 
+ATOM    802  CG1 ILE A 313      20.682  49.590   9.227  1.00 50.14     0.002 C 
+ATOM    803  CG2 ILE A 313      18.310  50.161   9.590  1.00 51.16     0.012 C 
+ATOM    804  CD1 ILE A 313      20.824  49.278  10.687  1.00 49.31     0.005 C 
+ATOM    805  H   ILE A 313      20.328  52.376   6.731  1.00 56.26     0.163 HD
+ATOM    806  N   ILE A 314      17.322  51.249   6.297  1.00 49.29    -0.346 N 
+ATOM    807  CA  ILE A 314      16.155  52.030   5.960  1.00 48.49     0.180 C 
+ATOM    808  C   ILE A 314      14.938  51.628   6.768  1.00 47.48     0.241 C 
+ATOM    809  O   ILE A 314      14.600  50.453   6.906  1.00 45.13    -0.271 OA
+ATOM    810  CB  ILE A 314      15.805  51.934   4.442  1.00 51.04     0.013 C 
+ATOM    811  CG1 ILE A 314      17.028  52.281   3.576  1.00 51.03     0.002 C 
+ATOM    812  CG2 ILE A 314      14.693  52.925   4.104  1.00 50.11     0.012 C 
+ATOM    813  CD1 ILE A 314      18.103  51.227   3.560  1.00 49.15     0.005 C 
+ATOM    814  H   ILE A 314      17.386  50.501   5.878  1.00 49.29     0.163 HD
+ATOM    815  N   THR A 315      14.274  52.647   7.285  1.00 46.74    -0.344 N 
+ATOM    816  C   THR A 315      12.000  53.422   7.512  1.00 45.30     0.243 C 
+ATOM    817  O   THR A 315      12.301  54.307   6.706  1.00 44.93    -0.271 OA
+ATOM    818  H   THR A 315      14.513  53.465   7.172  1.00 46.74     0.163 HD
+ATOM    819  N   GLU A 316      10.744  53.192   7.886  1.00 45.11    -0.346 N 
+ATOM    820  CA  GLU A 316       9.663  54.062   7.440  1.00 45.20     0.177 C 
+ATOM    821  C   GLU A 316       9.911  55.413   8.120  1.00 45.88     0.241 C 
+ATOM    822  O   GLU A 316      10.618  55.497   9.121  1.00 43.22    -0.271 OA
+ATOM    823  CB  GLU A 316       8.312  53.522   7.894  1.00 45.16     0.045 C 
+ATOM    824  CG  GLU A 316       8.255  53.247   9.393  1.00 48.40     0.116 C 
+ATOM    825  CD  GLU A 316       6.877  52.841   9.870  1.00 48.81     0.172 C 
+ATOM    826  OE1 GLU A 316       6.795  52.006  10.791  1.00 50.78    -0.648 OA
+ATOM    827  OE2 GLU A 316       5.878  53.356   9.333  1.00 50.90    -0.648 OA
+ATOM    828  H   GLU A 316      10.499  52.542   8.394  1.00 45.11     0.163 HD
+ATOM    829  N   PHE A 317       9.341  56.472   7.571  1.00 46.82    -0.346 N 
+ATOM    830  CA  PHE A 317       9.492  57.806   8.131  1.00 47.70     0.180 C 
+ATOM    831  C   PHE A 317       8.172  58.118   8.829  1.00 48.32     0.241 C 
+ATOM    832  O   PHE A 317       7.110  57.895   8.263  1.00 49.68    -0.271 OA
+ATOM    833  CB  PHE A 317       9.748  58.811   7.007  1.00 47.26     0.073 C 
+ATOM    834  CG  PHE A 317       9.903  60.214   7.482  1.00 49.15    -0.056 A 
+ATOM    835  CD1 PHE A 317      11.116  60.655   8.005  1.00 48.95     0.007 A 
+ATOM    836  CD2 PHE A 317       8.824  61.094   7.453  1.00 48.44     0.007 A 
+ATOM    837  CE1 PHE A 317      11.251  61.951   8.493  1.00 48.48     0.001 A 
+ATOM    838  CE2 PHE A 317       8.948  62.390   7.939  1.00 46.76     0.001 A 
+ATOM    839  CZ  PHE A 317      10.166  62.819   8.462  1.00 48.42     0.000 A 
+ATOM    840  H   PHE A 317       8.855  56.440   6.862  1.00 46.82     0.163 HD
+ATOM    841  N   MET A 318       8.234  58.603  10.064  1.00 49.82    -0.346 N 
+ATOM    842  CA  MET A 318       7.022  58.918  10.820  1.00 48.63     0.177 C 
+ATOM    843  C   MET A 318       6.807  60.414  10.768  1.00 47.59     0.241 C 
+ATOM    844  O   MET A 318       7.544  61.188  11.368  1.00 49.72    -0.271 OA
+ATOM    845  CB  MET A 318       7.163  58.438  12.263  1.00 50.30     0.045 C 
+ATOM    846  CG  MET A 318       7.320  56.915  12.399  1.00 54.18     0.076 C 
+ATOM    847  SD  MET A 318       5.752  56.006  12.479  1.00 55.05    -0.173 SA
+ATOM    848  CE  MET A 318       5.194  56.201  10.843  1.00 59.94     0.089 C 
+ATOM    849  H   MET A 318       8.968  58.758  10.485  1.00 49.82     0.163 HD
+ATOM    850  N   THR A 319       5.772  60.812  10.049  1.00 46.54    -0.344 N 
+ATOM    851  CA  THR A 319       5.447  62.212   9.837  1.00 45.69     0.205 C 
+ATOM    852  C   THR A 319       5.686  63.200  10.970  1.00 44.15     0.243 C 
+ATOM    853  O   THR A 319       6.252  64.259  10.739  1.00 46.00    -0.271 OA
+ATOM    854  CB  THR A 319       3.979  62.366   9.380  1.00 48.23     0.146 C 
+ATOM    855  OG1 THR A 319       3.732  61.515   8.250  1.00 50.43    -0.393 OA
+ATOM    856  CG2 THR A 319       3.704  63.799   8.971  1.00 48.30     0.042 C 
+ATOM    857  H   THR A 319       5.229  60.268   9.663  1.00 46.54     0.163 HD
+ATOM    858  HG1 THR A 319       2.933  61.600   8.005  1.00 50.43     0.210 HD
+ATOM    859  N   TYR A 320       5.275  62.876  12.191  1.00 43.52    -0.346 N 
+ATOM    860  CA  TYR A 320       5.429  63.833  13.286  1.00 42.48     0.180 C 
+ATOM    861  C   TYR A 320       6.625  63.762  14.249  1.00 42.15     0.241 C 
+ATOM    862  O   TYR A 320       6.601  64.405  15.296  1.00 42.03    -0.271 OA
+ATOM    863  CB  TYR A 320       4.132  63.883  14.101  1.00 43.64     0.073 C 
+ATOM    864  CG  TYR A 320       2.947  64.374  13.306  1.00 44.78    -0.056 A 
+ATOM    865  CD1 TYR A 320       1.908  63.515  12.959  1.00 45.89     0.010 A 
+ATOM    866  CD2 TYR A 320       2.888  65.692  12.859  1.00 46.27     0.010 A 
+ATOM    867  CE1 TYR A 320       0.844  63.955  12.185  1.00 47.47     0.037 A 
+ATOM    868  CE2 TYR A 320       1.826  66.139  12.085  1.00 48.27     0.037 A 
+ATOM    869  CZ  TYR A 320       0.811  65.265  11.751  1.00 48.03     0.065 A 
+ATOM    870  OH  TYR A 320      -0.235  65.703  10.979  1.00 50.77    -0.361 OA
+ATOM    871  H   TYR A 320       4.913  62.126  12.406  1.00 43.52     0.163 HD
+ATOM    872  HH  TYR A 320      -0.486  65.084  10.470  1.00 50.77     0.217 HD
+ATOM    873  N   GLY A 321       7.663  62.996  13.919  1.00 39.88    -0.351 N 
+ATOM    874  CA  GLY A 321       8.829  62.959  14.792  1.00 36.79     0.225 C 
+ATOM    875  C   GLY A 321       8.716  62.205  16.102  1.00 33.97     0.236 C 
+ATOM    876  O   GLY A 321       7.755  61.475  16.329  1.00 34.33    -0.272 OA
+ATOM    877  H   GLY A 321       7.711  62.504  13.215  1.00 39.88     0.163 HD
+ATOM    878  N   ASN A 322       9.703  62.385  16.973  1.00 33.91    -0.346 N 
+ATOM    879  CA  ASN A 322       9.702  61.684  18.242  1.00 34.00     0.184 C 
+ATOM    880  C   ASN A 322       8.552  62.154  19.113  1.00 33.63     0.241 C 
+ATOM    881  O   ASN A 322       8.098  63.290  18.991  1.00 33.58    -0.271 OA
+ATOM    882  CB  ASN A 322      11.048  61.844  18.984  1.00 35.20     0.121 C 
+ATOM    883  CG  ASN A 322      11.268  63.238  19.537  1.00 36.09     0.151 C 
+ATOM    884  OD1 ASN A 322      10.911  63.432  20.797  1.00 38.61    -0.178 OA
+ATOM    885  ND2 ASN A 322      11.756  64.128  18.842  1.00 36.06    -0.381 N 
+ATOM    886  H   ASN A 322      10.376  62.905  16.847  1.00 33.91     0.163 HD
+ATOM    887 1HD2 ASN A 322      11.976  63.965  18.027  1.00 36.06     0.158 HD
+ATOM    888 2HD2 ASN A 322      11.877  64.913  19.171  1.00 36.06     0.158 HD
+ATOM    889  N   LEU A 323       8.094  61.262  19.986  1.00 32.57    -0.346 N 
+ATOM    890  CA  LEU A 323       6.982  61.523  20.885  1.00 32.30     0.177 C 
+ATOM    891  C   LEU A 323       7.230  62.589  21.963  1.00 33.60     0.241 C 
+ATOM    892  O   LEU A 323       6.299  63.286  22.373  1.00 33.72    -0.271 OA
+ATOM    893  CB  LEU A 323       6.570  60.212  21.536  1.00 30.94     0.038 C 
+ATOM    894  CG  LEU A 323       5.483  60.344  22.585  1.00 30.48    -0.020 C 
+ATOM    895  CD1 LEU A 323       4.150  60.715  21.910  1.00 27.79     0.009 C 
+ATOM    896  CD2 LEU A 323       5.388  59.036  23.348  1.00 24.84     0.009 C 
+ATOM    897  H   LEU A 323       8.429  60.475  20.072  1.00 32.57     0.163 HD
+ATOM    898  N   LEU A 324       8.469  62.716  22.433  1.00 33.60    -0.346 N 
+ATOM    899  CA  LEU A 324       8.762  63.718  23.455  1.00 33.37     0.177 C 
+ATOM    900  C   LEU A 324       8.477  65.138  22.942  1.00 33.08     0.241 C 
+ATOM    901  O   LEU A 324       7.734  65.882  23.555  1.00 32.10    -0.271 OA
+ATOM    902  CB  LEU A 324      10.225  63.620  23.907  1.00 31.27     0.038 C 
+ATOM    903  CG  LEU A 324      10.544  64.578  25.058  1.00 32.36    -0.020 C 
+ATOM    904  CD1 LEU A 324       9.647  64.255  26.238  1.00 29.83     0.009 C 
+ATOM    905  CD2 LEU A 324      12.022  64.483  25.447  1.00 31.74     0.009 C 
+ATOM    906  H   LEU A 324       9.141  62.243  22.180  1.00 33.60     0.163 HD
+ATOM    907  N   ASP A 325       9.093  65.520  21.831  1.00 34.29    -0.346 N 
+ATOM    908  CA  ASP A 325       8.860  66.841  21.282  1.00 36.72     0.186 C 
+ATOM    909  C   ASP A 325       7.392  66.981  20.864  1.00 38.00     0.241 C 
+ATOM    910  O   ASP A 325       6.772  68.018  21.097  1.00 38.78    -0.271 OA
+ATOM    911  CB  ASP A 325       9.782  67.105  20.084  1.00 39.84     0.147 C 
+ATOM    912  CG  ASP A 325      11.254  67.188  20.486  1.00 43.85     0.175 C 
+ATOM    913  OD1 ASP A 325      11.546  67.692  21.594  1.00 47.49    -0.648 OA
+ATOM    914  OD2 ASP A 325      12.126  66.768  19.700  1.00 45.39    -0.648 OA
+ATOM    915  H   ASP A 325       9.644  65.033  21.385  1.00 34.29     0.163 HD
+ATOM    916  N   TYR A 326       6.833  65.928  20.274  1.00 36.47    -0.346 N 
+ATOM    917  CA  TYR A 326       5.453  65.961  19.854  1.00 37.67     0.180 C 
+ATOM    918  C   TYR A 326       4.539  66.385  21.009  1.00 38.33     0.241 C 
+ATOM    919  O   TYR A 326       3.701  67.260  20.853  1.00 38.01    -0.271 OA
+ATOM    920  CB  TYR A 326       5.010  64.592  19.339  1.00 39.44     0.073 C 
+ATOM    921  CG  TYR A 326       3.558  64.572  18.898  1.00 41.71    -0.056 A 
+ATOM    922  CD1 TYR A 326       3.157  65.168  17.696  1.00 41.51     0.010 A 
+ATOM    923  CD2 TYR A 326       2.580  64.009  19.706  1.00 42.65     0.010 A 
+ATOM    924  CE1 TYR A 326       1.809  65.205  17.323  1.00 42.93     0.037 A 
+ATOM    925  CE2 TYR A 326       1.235  64.041  19.343  1.00 43.15     0.037 A 
+ATOM    926  CZ  TYR A 326       0.858  64.637  18.156  1.00 43.57     0.065 A 
+ATOM    927  OH  TYR A 326      -0.475  64.664  17.824  1.00 45.51    -0.361 OA
+ATOM    928  H   TYR A 326       7.242  65.189  20.111  1.00 36.47     0.163 HD
+ATOM    929  HH  TYR A 326      -0.556  64.660  16.988  1.00 45.51     0.217 HD
+ATOM    930  N   LEU A 327       4.704  65.744  22.160  1.00 38.18    -0.346 N 
+ATOM    931  CA  LEU A 327       3.909  66.044  23.336  1.00 35.41     0.177 C 
+ATOM    932  C   LEU A 327       4.109  67.475  23.800  1.00 36.69     0.241 C 
+ATOM    933  O   LEU A 327       3.172  68.125  24.249  1.00 36.98    -0.271 OA
+ATOM    934  CB  LEU A 327       4.275  65.100  24.478  1.00 32.68     0.038 C 
+ATOM    935  CG  LEU A 327       3.775  63.664  24.363  1.00 33.26    -0.020 C 
+ATOM    936  CD1 LEU A 327       4.461  62.798  25.414  1.00 34.30     0.009 C 
+ATOM    937  CD2 LEU A 327       2.252  63.637  24.535  1.00 30.97     0.009 C 
+ATOM    938  H   LEU A 327       5.284  65.120  22.278  1.00 38.18     0.163 HD
+ATOM    939  N   ARG A 328       5.332  67.970  23.683  1.00 36.27    -0.346 N 
+ATOM    940  CA  ARG A 328       5.633  69.322  24.125  1.00 36.59     0.176 C 
+ATOM    941  C   ARG A 328       5.129  70.400  23.187  1.00 36.59     0.241 C 
+ATOM    942  O   ARG A 328       4.878  71.525  23.610  1.00 38.44    -0.271 OA
+ATOM    943  CB  ARG A 328       7.149  69.498  24.306  1.00 35.39     0.036 C 
+ATOM    944  CG  ARG A 328       7.754  68.638  25.424  1.00 37.06     0.023 C 
+ATOM    945  CD  ARG A 328       9.276  68.791  25.496  1.00 34.81     0.138 C 
+ATOM    946  NE  ARG A 328       9.803  68.147  26.692  1.00 38.53    -0.227 N 
+ATOM    947  CZ  ARG A 328      11.100  68.015  26.988  1.00 37.78     0.665 C 
+ATOM    948  NH1 ARG A 328      12.035  68.481  26.177  1.00 30.95    -0.235 N 
+ATOM    949  NH2 ARG A 328      11.460  67.412  28.113  1.00 35.64    -0.235 N 
+ATOM    950  H   ARG A 328       6.000  67.541  23.352  1.00 36.27     0.163 HD
+ATOM    951  HE  ARG A 328       9.235  67.826  27.252  1.00 38.53     0.177 HD
+ATOM    952 HH11 ARG A 328      11.812  68.876  25.446  1.00 30.95     0.174 HD
+ATOM    953 HH12 ARG A 328      12.866  68.389  26.380  1.00 30.95     0.174 HD
+ATOM    954 HH21 ARG A 328      10.860  67.108  28.649  1.00 35.64     0.174 HD
+ATOM    955 HH22 ARG A 328      12.293  67.325  28.307  1.00 35.64     0.174 HD
+ATOM    956  N   GLU A 329       4.959  70.060  21.920  1.00 36.01    -0.346 N 
+ATOM    957  CA  GLU A 329       4.546  71.049  20.930  1.00 37.41     0.177 C 
+ATOM    958  C   GLU A 329       3.140  70.874  20.374  1.00 37.53     0.241 C 
+ATOM    959  O   GLU A 329       2.721  71.615  19.480  1.00 37.45    -0.271 OA
+ATOM    960  CB  GLU A 329       5.545  71.022  19.771  1.00 39.17     0.045 C 
+ATOM    961  CG  GLU A 329       6.991  71.338  20.181  1.00 42.45     0.116 C 
+ATOM    962  CD  GLU A 329       8.012  70.838  19.171  1.00 46.68     0.172 C 
+ATOM    963  OE1 GLU A 329       7.658  70.672  17.984  1.00 51.01    -0.648 OA
+ATOM    964  OE2 GLU A 329       9.181  70.617  19.556  1.00 49.36    -0.648 OA
+ATOM    965  H   GLU A 329       5.076  69.266  21.610  1.00 36.01     0.163 HD
+ATOM    966  N   CYS A 330       2.398  69.916  20.906  1.00 35.53    -0.345 N 
+ATOM    967  CA  CYS A 330       1.067  69.657  20.383  1.00 37.57     0.185 C 
+ATOM    968  C   CYS A 330      -0.049  70.596  20.858  1.00 38.66     0.241 C 
+ATOM    969  O   CYS A 330       0.096  71.361  21.821  1.00 38.11    -0.271 OA
+ATOM    970  CB  CYS A 330       0.659  68.228  20.715  1.00 36.60     0.105 C 
+ATOM    971  SG  CYS A 330       0.233  67.994  22.449  1.00 40.89    -0.180 SA
+ATOM    972  H   CYS A 330       2.640  69.412  21.559  1.00 35.53     0.163 HD
+ATOM    973  HG  CYS A 330       1.232  68.011  23.113  1.00 40.89     0.101 HD
+ATOM    974  N   ASN A 331      -1.164  70.518  20.144  1.00 38.83    -0.346 N 
+ATOM    975  CA  ASN A 331      -2.365  71.274  20.450  1.00 38.95     0.184 C 
+ATOM    976  C   ASN A 331      -3.002  70.361  21.485  1.00 37.25     0.241 C 
+ATOM    977  O   ASN A 331      -3.434  69.266  21.150  1.00 37.83    -0.271 OA
+ATOM    978  CB  ASN A 331      -3.215  71.382  19.167  1.00 38.86     0.121 C 
+ATOM    979  CG  ASN A 331      -4.664  71.810  19.419  1.00 38.55     0.151 C 
+ATOM    980  OD1 ASN A 331      -5.095  71.820  20.674  1.00 40.96    -0.178 OA
+ATOM    981  ND2 ASN A 331      -5.384  72.118  18.470  1.00 33.73    -0.381 N 
+ATOM    982  H   ASN A 331      -1.243  70.012  19.453  1.00 38.83     0.163 HD
+ATOM    983 1HD2 ASN A 331      -5.071  72.100  17.669  1.00 33.73     0.158 HD
+ATOM    984 2HD2 ASN A 331      -6.200  72.351  18.607  1.00 33.73     0.158 HD
+ATOM    985  N   ARG A 332      -3.043  70.794  22.739  1.00 37.72    -0.346 N 
+ATOM    986  CA  ARG A 332      -3.610  69.959  23.794  1.00 40.78     0.176 C 
+ATOM    987  C   ARG A 332      -5.115  69.720  23.740  1.00 42.35     0.241 C 
+ATOM    988  O   ARG A 332      -5.636  68.869  24.471  1.00 43.70    -0.271 OA
+ATOM    989  CB  ARG A 332      -3.252  70.521  25.171  1.00 39.93     0.036 C 
+ATOM    990  CG  ARG A 332      -1.781  70.639  25.389  1.00 39.42     0.023 C 
+ATOM    991  CD  ARG A 332      -1.472  70.777  26.858  1.00 40.21     0.138 C 
+ATOM    992  NE  ARG A 332      -0.051  70.992  27.057  1.00 37.68    -0.227 N 
+ATOM    993  CZ  ARG A 332       0.533  71.065  28.242  1.00 41.10     0.665 C 
+ATOM    994  NH1 ARG A 332      -0.189  70.941  29.345  1.00 41.67    -0.235 N 
+ATOM    995  NH2 ARG A 332       1.845  71.254  28.318  1.00 42.07    -0.235 N 
+ATOM    996  H   ARG A 332      -2.751  71.560  23.000  1.00 37.72     0.163 HD
+ATOM    997  HE  ARG A 332       0.444  71.078  26.359  1.00 37.68     0.177 HD
+ATOM    998 HH11 ARG A 332      -1.038  70.813  29.291  1.00 41.67     0.174 HD
+ATOM    999 HH12 ARG A 332       0.191  70.988  30.115  1.00 41.67     0.174 HD
+ATOM   1000 HH21 ARG A 332       2.311  71.328  27.599  1.00 42.07     0.174 HD
+ATOM   1001 HH22 ARG A 332       2.229  71.302  29.086  1.00 42.07     0.174 HD
+ATOM   1002  N   GLN A 333      -5.817  70.480  22.910  1.00 44.10    -0.346 N 
+ATOM   1003  CA  GLN A 333      -7.258  70.294  22.768  1.00 47.07     0.177 C 
+ATOM   1004  C   GLN A 333      -7.467  69.106  21.840  1.00 47.20     0.241 C 
+ATOM   1005  O   GLN A 333      -8.461  68.393  21.950  1.00 50.08    -0.271 OA
+ATOM   1006  CB  GLN A 333      -7.909  71.548  22.185  1.00 45.85     0.044 C 
+ATOM   1007  CG  GLN A 333      -7.920  72.708  23.152  1.00 46.30     0.105 C 
+ATOM   1008  CD  GLN A 333      -8.808  72.439  24.355  1.00 46.63     0.215 C 
+ATOM   1009  OE1 GLN A 333      -9.993  72.147  24.199  1.00 48.55    -0.274 OA
+ATOM   1010  NE2 GLN A 333      -8.243  72.535  25.557  1.00 40.82    -0.370 N 
+ATOM   1011  H   GLN A 333      -5.483  71.105  22.422  1.00 44.10     0.163 HD
+ATOM   1012 1HE2 GLN A 333      -7.411  72.742  25.626  1.00 40.82     0.159 HD
+ATOM   1013 2HE2 GLN A 333      -8.710  72.390  26.264  1.00 40.82     0.159 HD
+ATOM   1014  N   GLU A 334      -6.511  68.899  20.940  1.00 47.17    -0.346 N 
+ATOM   1015  CA  GLU A 334      -6.543  67.790  19.995  1.00 46.57     0.177 C 
+ATOM   1016  C   GLU A 334      -5.974  66.555  20.696  1.00 47.27     0.241 C 
+ATOM   1017  O   GLU A 334      -6.605  65.494  20.720  1.00 46.26    -0.271 OA
+ATOM   1018  CB  GLU A 334      -5.692  68.124  18.779  1.00 48.53     0.045 C 
+ATOM   1019  CG  GLU A 334      -5.659  67.056  17.710  1.00 52.64     0.116 C 
+ATOM   1020  CD  GLU A 334      -4.497  67.261  16.749  1.00 57.20     0.172 C 
+ATOM   1021  OE1 GLU A 334      -4.291  68.416  16.295  1.00 59.19    -0.648 OA
+ATOM   1022  OE2 GLU A 334      -3.792  66.267  16.452  1.00 55.75    -0.648 OA
+ATOM   1023  H   GLU A 334      -5.819  69.404  20.861  1.00 47.17     0.163 HD
+ATOM   1024  N   VAL A 335      -4.782  66.696  21.273  1.00 45.90    -0.346 N 
+ATOM   1025  CA  VAL A 335      -4.149  65.588  21.986  1.00 43.72     0.180 C 
+ATOM   1026  C   VAL A 335      -4.699  65.595  23.404  1.00 44.12     0.241 C 
+ATOM   1027  O   VAL A 335      -4.002  65.886  24.370  1.00 46.31    -0.271 OA
+ATOM   1028  CB  VAL A 335      -2.600  65.729  22.018  1.00 42.19     0.009 C 
+ATOM   1029  CG1 VAL A 335      -1.984  64.473  22.598  1.00 37.13     0.012 C 
+ATOM   1030  CG2 VAL A 335      -2.059  65.977  20.614  1.00 38.23     0.012 C 
+ATOM   1031  H   VAL A 335      -4.324  67.424  21.263  1.00 45.90     0.163 HD
+ATOM   1032  N   SER A 336      -5.974  65.270  23.517  1.00 45.81    -0.344 N 
+ATOM   1033  CA  SER A 336      -6.665  65.259  24.798  1.00 45.15     0.200 C 
+ATOM   1034  C   SER A 336      -6.419  63.996  25.603  1.00 45.22     0.243 C 
+ATOM   1035  O   SER A 336      -5.672  63.109  25.195  1.00 47.09    -0.271 OA
+ATOM   1036  CB  SER A 336      -8.163  65.409  24.564  1.00 46.42     0.199 C 
+ATOM   1037  OG  SER A 336      -8.618  64.392  23.681  1.00 50.40    -0.398 OA
+ATOM   1038  H   SER A 336      -6.469  65.048  22.850  1.00 45.81     0.163 HD
+ATOM   1039  HG  SER A 336      -9.444  64.478  23.556  1.00 50.40     0.209 HD
+ATOM   1040  N   ALA A 337      -7.081  63.920  26.750  1.00 43.19    -0.346 N 
+ATOM   1041  CA  ALA A 337      -6.963  62.780  27.652  1.00 42.34     0.172 C 
+ATOM   1042  C   ALA A 337      -7.133  61.420  26.980  1.00 41.27     0.240 C 
+ATOM   1043  O   ALA A 337      -6.395  60.489  27.292  1.00 43.01    -0.271 OA
+ATOM   1044  CB  ALA A 337      -7.980  62.919  28.793  1.00 41.53     0.042 C 
+ATOM   1045  H   ALA A 337      -7.616  64.533  27.030  1.00 43.19     0.163 HD
+ATOM   1046  N   VAL A 338      -8.105  61.301  26.078  1.00 39.97    -0.346 N 
+ATOM   1047  CA  VAL A 338      -8.366  60.036  25.397  1.00 38.82     0.180 C 
+ATOM   1048  C   VAL A 338      -7.258  59.696  24.410  1.00 37.66     0.241 C 
+ATOM   1049  O   VAL A 338      -6.969  58.540  24.185  1.00 39.92    -0.271 OA
+ATOM   1050  CB  VAL A 338      -9.755  60.033  24.664  1.00 38.49     0.009 C 
+ATOM   1051  CG1 VAL A 338      -9.783  61.078  23.550  1.00 38.16     0.012 C 
+ATOM   1052  CG2 VAL A 338     -10.049  58.631  24.103  1.00 37.92     0.012 C 
+ATOM   1053  H   VAL A 338      -8.626  61.944  25.846  1.00 39.97     0.163 HD
+ATOM   1054  N   VAL A 339      -6.634  60.708  23.830  1.00 37.88    -0.346 N 
+ATOM   1055  CA  VAL A 339      -5.544  60.476  22.904  1.00 37.59     0.180 C 
+ATOM   1056  C   VAL A 339      -4.294  60.019  23.667  1.00 39.13     0.241 C 
+ATOM   1057  O   VAL A 339      -3.543  59.197  23.169  1.00 38.50    -0.271 OA
+ATOM   1058  CB  VAL A 339      -5.217  61.743  22.106  1.00 37.69     0.009 C 
+ATOM   1059  CG1 VAL A 339      -3.970  61.519  21.246  1.00 35.99     0.012 C 
+ATOM   1060  CG2 VAL A 339      -6.409  62.118  21.242  1.00 39.42     0.012 C 
+ATOM   1061  H   VAL A 339      -6.827  61.536  23.960  1.00 37.88     0.163 HD
+ATOM   1062  N   LEU A 340      -4.075  60.546  24.872  1.00 39.53    -0.346 N 
+ATOM   1063  CA  LEU A 340      -2.906  60.145  25.661  1.00 41.49     0.177 C 
+ATOM   1064  C   LEU A 340      -3.024  58.680  26.043  1.00 41.70     0.241 C 
+ATOM   1065  O   LEU A 340      -2.054  57.927  26.015  1.00 44.76    -0.271 OA
+ATOM   1066  CB  LEU A 340      -2.808  60.972  26.937  1.00 40.85     0.038 C 
+ATOM   1067  CG  LEU A 340      -2.579  62.464  26.769  1.00 39.95    -0.020 C 
+ATOM   1068  CD1 LEU A 340      -2.576  63.105  28.156  1.00 41.12     0.009 C 
+ATOM   1069  CD2 LEU A 340      -1.258  62.712  26.041  1.00 35.69     0.009 C 
+ATOM   1070  H   LEU A 340      -4.583  61.129  25.248  1.00 39.53     0.163 HD
+ATOM   1071  N   LEU A 341      -4.231  58.286  26.414  1.00 41.13    -0.346 N 
+ATOM   1072  CA  LEU A 341      -4.495  56.910  26.788  1.00 39.99     0.177 C 
+ATOM   1073  C   LEU A 341      -4.298  56.002  25.562  1.00 38.25     0.241 C 
+ATOM   1074  O   LEU A 341      -3.799  54.884  25.667  1.00 39.57    -0.271 OA
+ATOM   1075  CB  LEU A 341      -5.927  56.808  27.301  1.00 40.25     0.038 C 
+ATOM   1076  CG  LEU A 341      -6.394  55.430  27.713  1.00 42.15    -0.020 C 
+ATOM   1077  CD1 LEU A 341      -5.776  55.066  29.061  1.00 42.42     0.009 C 
+ATOM   1078  CD2 LEU A 341      -7.913  55.445  27.790  1.00 45.61     0.009 C 
+ATOM   1079  H   LEU A 341      -4.916  58.805  26.456  1.00 41.13     0.163 HD
+ATOM   1080  N   TYR A 342      -4.712  56.484  24.400  1.00 36.75    -0.346 N 
+ATOM   1081  CA  TYR A 342      -4.554  55.713  23.177  1.00 36.90     0.180 C 
+ATOM   1082  C   TYR A 342      -3.053  55.517  22.918  1.00 36.03     0.241 C 
+ATOM   1083  O   TYR A 342      -2.619  54.428  22.564  1.00 36.04    -0.271 OA
+ATOM   1084  CB  TYR A 342      -5.215  56.443  21.997  1.00 35.28     0.073 C 
+ATOM   1085  CG  TYR A 342      -5.036  55.779  20.638  1.00 33.44    -0.056 A 
+ATOM   1086  CD1 TYR A 342      -5.233  54.417  20.470  1.00 32.47     0.010 A 
+ATOM   1087  CD2 TYR A 342      -4.658  56.528  19.523  1.00 35.58     0.010 A 
+ATOM   1088  CE1 TYR A 342      -5.050  53.808  19.215  1.00 33.82     0.037 A 
+ATOM   1089  CE2 TYR A 342      -4.476  55.940  18.270  1.00 33.93     0.037 A 
+ATOM   1090  CZ  TYR A 342      -4.666  54.575  18.123  1.00 35.64     0.065 A 
+ATOM   1091  OH  TYR A 342      -4.436  53.982  16.889  1.00 36.88    -0.361 OA
+ATOM   1092  H   TYR A 342      -5.085  57.252  24.297  1.00 36.75     0.163 HD
+ATOM   1093  HH  TYR A 342      -4.214  54.570  16.332  1.00 36.88     0.217 HD
+ATOM   1094  N   MET A 343      -2.265  56.568  23.109  1.00 35.93    -0.346 N 
+ATOM   1095  CA  MET A 343      -0.824  56.475  22.881  1.00 37.59     0.177 C 
+ATOM   1096  C   MET A 343      -0.172  55.467  23.838  1.00 36.77     0.241 C 
+ATOM   1097  O   MET A 343       0.688  54.702  23.432  1.00 33.95    -0.271 OA
+ATOM   1098  CB  MET A 343      -0.173  57.857  23.015  1.00 39.67     0.045 C 
+ATOM   1099  CG  MET A 343      -0.579  58.819  21.911  1.00 41.27     0.076 C 
+ATOM   1100  SD  MET A 343       0.254  60.426  22.024  1.00 48.93    -0.173 SA
+ATOM   1101  CE  MET A 343       0.023  60.764  23.649  1.00 39.76     0.089 C 
+ATOM   1102  H   MET A 343      -2.540  57.340  23.369  1.00 35.93     0.163 HD
+ATOM   1103  N   ALA A 344      -0.605  55.446  25.095  1.00 38.27    -0.346 N 
+ATOM   1104  CA  ALA A 344      -0.047  54.502  26.063  1.00 38.51     0.172 C 
+ATOM   1105  C   ALA A 344      -0.471  53.069  25.763  1.00 40.06     0.240 C 
+ATOM   1106  O   ALA A 344       0.278  52.130  26.047  1.00 40.79    -0.271 OA
+ATOM   1107  CB  ALA A 344      -0.467  54.883  27.469  1.00 37.23     0.042 C 
+ATOM   1108  H   ALA A 344      -1.216  55.965  25.407  1.00 38.27     0.163 HD
+ATOM   1109  N   THR A 345      -1.668  52.890  25.206  1.00 40.28    -0.344 N 
+ATOM   1110  CA  THR A 345      -2.135  51.548  24.881  1.00 41.53     0.205 C 
+ATOM   1111  C   THR A 345      -1.290  50.972  23.744  1.00 40.72     0.243 C 
+ATOM   1112  O   THR A 345      -0.906  49.801  23.786  1.00 41.08    -0.271 OA
+ATOM   1113  CB  THR A 345      -3.628  51.539  24.455  1.00 44.57     0.146 C 
+ATOM   1114  OG1 THR A 345      -4.447  51.944  25.559  1.00 49.40    -0.393 OA
+ATOM   1115  CG2 THR A 345      -4.046  50.149  24.034  1.00 45.07     0.042 C 
+ATOM   1116  H   THR A 345      -2.216  53.523  25.011  1.00 40.28     0.163 HD
+ATOM   1117  HG1 THR A 345      -4.350  52.768  25.693  1.00 49.40     0.210 HD
+ATOM   1118  N   GLN A 346      -1.001  51.796  22.737  1.00 38.21    -0.346 N 
+ATOM   1119  CA  GLN A 346      -0.189  51.371  21.597  1.00 38.43     0.177 C 
+ATOM   1120  C   GLN A 346       1.211  50.942  22.027  1.00 38.09     0.241 C 
+ATOM   1121  O   GLN A 346       1.725  49.925  21.572  1.00 37.81    -0.271 OA
+ATOM   1122  CB  GLN A 346      -0.075  52.504  20.575  1.00 38.03     0.044 C 
+ATOM   1123  CG  GLN A 346      -1.395  52.857  19.897  1.00 37.52     0.105 C 
+ATOM   1124  CD  GLN A 346      -1.248  54.037  18.968  1.00 39.29     0.215 C 
+ATOM   1125  OE1 GLN A 346      -0.645  53.926  17.904  1.00 37.62    -0.274 OA
+ATOM   1126  NE2 GLN A 346      -1.779  55.191  19.380  1.00 38.11    -0.370 N 
+ATOM   1127  H   GLN A 346      -1.268  52.612  22.695  1.00 38.21     0.163 HD
+ATOM   1128 1HE2 GLN A 346      -2.194  55.229  20.132  1.00 38.11     0.159 HD
+ATOM   1129 2HE2 GLN A 346      -1.706  55.896  18.893  1.00 38.11     0.159 HD
+ATOM   1130  N   ILE A 347       1.826  51.727  22.905  1.00 38.11    -0.346 N 
+ATOM   1131  CA  ILE A 347       3.157  51.423  23.392  1.00 38.56     0.180 C 
+ATOM   1132  C   ILE A 347       3.169  50.123  24.188  1.00 40.26     0.241 C 
+ATOM   1133  O   ILE A 347       4.034  49.275  23.979  1.00 42.91    -0.271 OA
+ATOM   1134  CB  ILE A 347       3.701  52.566  24.275  1.00 37.54     0.013 C 
+ATOM   1135  CG1 ILE A 347       3.970  53.795  23.411  1.00 35.73     0.002 C 
+ATOM   1136  CG2 ILE A 347       4.975  52.124  24.973  1.00 34.46     0.012 C 
+ATOM   1137  CD1 ILE A 347       4.156  55.047  24.202  1.00 36.41     0.005 C 
+ATOM   1138  H   ILE A 347       1.483  52.445  23.231  1.00 38.11     0.163 HD
+ATOM   1139  N   SER A 348       2.212  49.959  25.092  1.00 39.20    -0.344 N 
+ATOM   1140  CA  SER A 348       2.155  48.742  25.885  1.00 41.06     0.200 C 
+ATOM   1141  C   SER A 348       1.936  47.525  24.975  1.00 41.67     0.243 C 
+ATOM   1142  O   SER A 348       2.343  46.412  25.307  1.00 40.40    -0.271 OA
+ATOM   1143  CB  SER A 348       1.028  48.824  26.922  1.00 42.16     0.199 C 
+ATOM   1144  OG  SER A 348      -0.238  48.902  26.290  1.00 45.50    -0.398 OA
+ATOM   1145  H   SER A 348       1.594  50.533  25.260  1.00 39.20     0.163 HD
+ATOM   1146  HG  SER A 348      -0.141  49.169  25.499  1.00 45.50     0.209 HD
+ATOM   1147  N   SER A 349       1.295  47.739  23.829  1.00 40.95    -0.344 N 
+ATOM   1148  CA  SER A 349       1.042  46.644  22.904  1.00 40.71     0.200 C 
+ATOM   1149  C   SER A 349       2.368  46.183  22.307  1.00 40.55     0.243 C 
+ATOM   1150  O   SER A 349       2.666  44.996  22.273  1.00 40.90    -0.271 OA
+ATOM   1151  CB  SER A 349       0.076  47.086  21.802  1.00 39.39     0.199 C 
+ATOM   1152  OG  SER A 349      -0.187  46.014  20.925  1.00 43.03    -0.398 OA
+ATOM   1153  H   SER A 349       1.001  48.505  23.572  1.00 40.95     0.163 HD
+ATOM   1154  HG  SER A 349      -0.718  46.266  20.325  1.00 43.03     0.209 HD
+ATOM   1155  N   ALA A 350       3.163  47.137  21.846  1.00 40.37    -0.346 N 
+ATOM   1156  CA  ALA A 350       4.473  46.832  21.281  1.00 40.24     0.172 C 
+ATOM   1157  C   ALA A 350       5.338  46.113  22.317  1.00 40.76     0.240 C 
+ATOM   1158  O   ALA A 350       6.044  45.164  21.995  1.00 42.55    -0.271 OA
+ATOM   1159  CB  ALA A 350       5.165  48.132  20.832  1.00 38.86     0.042 C 
+ATOM   1160  H   ALA A 350       2.963  47.973  21.850  1.00 40.37     0.163 HD
+ATOM   1161  N   MET A 351       5.279  46.573  23.564  1.00 41.82    -0.346 N 
+ATOM   1162  CA  MET A 351       6.063  45.975  24.636  1.00 42.52     0.177 C 
+ATOM   1163  C   MET A 351       5.554  44.587  25.031  1.00 44.55     0.241 C 
+ATOM   1164  O   MET A 351       6.338  43.742  25.450  1.00 46.04    -0.271 OA
+ATOM   1165  CB  MET A 351       6.081  46.900  25.862  1.00 40.97     0.045 C 
+ATOM   1166  CG  MET A 351       6.732  48.255  25.604  1.00 39.49     0.076 C 
+ATOM   1167  SD  MET A 351       8.351  48.094  24.793  1.00 40.02    -0.173 SA
+ATOM   1168  CE  MET A 351       9.247  47.130  26.050  1.00 39.45     0.089 C 
+ATOM   1169  H   MET A 351       4.787  47.235  23.809  1.00 41.82     0.163 HD
+ATOM   1170  N   GLU A 352       4.248  44.348  24.924  1.00 45.93    -0.346 N 
+ATOM   1171  CA  GLU A 352       3.711  43.024  25.248  1.00 46.20     0.177 C 
+ATOM   1172  C   GLU A 352       4.247  42.043  24.204  1.00 44.09     0.241 C 
+ATOM   1173  O   GLU A 352       4.561  40.893  24.508  1.00 44.02    -0.271 OA
+ATOM   1174  CB  GLU A 352       2.182  43.025  25.217  1.00 47.56     0.045 C 
+ATOM   1175  CG  GLU A 352       1.586  41.639  25.058  1.00 53.66     0.116 C 
+ATOM   1176  CD  GLU A 352       0.074  41.629  25.139  1.00 57.38     0.172 C 
+ATOM   1177  OE1 GLU A 352      -0.565  42.614  24.707  1.00 60.10    -0.648 OA
+ATOM   1178  OE2 GLU A 352      -0.482  40.621  25.622  1.00 61.38    -0.648 OA
+ATOM   1179  H   GLU A 352       3.664  44.926  24.670  1.00 45.93     0.163 HD
+ATOM   1180  N   TYR A 353       4.344  42.518  22.971  1.00 42.13    -0.346 N 
+ATOM   1181  CA  TYR A 353       4.859  41.716  21.874  1.00 42.84     0.180 C 
+ATOM   1182  C   TYR A 353       6.318  41.352  22.149  1.00 44.65     0.241 C 
+ATOM   1183  O   TYR A 353       6.714  40.199  22.000  1.00 44.53    -0.271 OA
+ATOM   1184  CB  TYR A 353       4.775  42.506  20.572  1.00 40.43     0.073 C 
+ATOM   1185  CG  TYR A 353       5.567  41.900  19.437  1.00 42.43    -0.056 A 
+ATOM   1186  CD1 TYR A 353       5.073  40.812  18.706  1.00 42.60     0.010 A 
+ATOM   1187  CD2 TYR A 353       6.798  42.431  19.074  1.00 38.61     0.010 A 
+ATOM   1188  CE1 TYR A 353       5.795  40.275  17.632  1.00 42.36     0.037 A 
+ATOM   1189  CE2 TYR A 353       7.519  41.915  18.020  1.00 41.85     0.037 A 
+ATOM   1190  CZ  TYR A 353       7.019  40.836  17.293  1.00 43.08     0.065 A 
+ATOM   1191  OH  TYR A 353       7.746  40.365  16.220  1.00 42.21    -0.361 OA
+ATOM   1192  H   TYR A 353       4.113  43.315  22.747  1.00 42.13     0.163 HD
+ATOM   1193  HH  TYR A 353       7.222  40.061  15.638  1.00 42.21     0.217 HD
+ATOM   1194  N   LEU A 354       7.109  42.353  22.542  1.00 45.47    -0.346 N 
+ATOM   1195  CA  LEU A 354       8.525  42.170  22.837  1.00 47.02     0.177 C 
+ATOM   1196  C   LEU A 354       8.714  41.267  24.053  1.00 48.01     0.241 C 
+ATOM   1197  O   LEU A 354       9.678  40.511  24.125  1.00 49.03    -0.271 OA
+ATOM   1198  CB  LEU A 354       9.184  43.532  23.085  1.00 46.62     0.038 C 
+ATOM   1199  CG  LEU A 354      10.272  44.022  22.121  1.00 48.00    -0.020 C 
+ATOM   1200  CD1 LEU A 354       9.989  43.617  20.692  1.00 44.57     0.009 C 
+ATOM   1201  CD2 LEU A 354      10.370  45.537  22.231  1.00 47.87     0.009 C 
+ATOM   1202  H   LEU A 354       6.834  43.161  22.644  1.00 45.47     0.163 HD
+ATOM   1203  N   GLU A 355       7.792  41.351  25.005  1.00 49.58    -0.346 N 
+ATOM   1204  CA  GLU A 355       7.853  40.524  26.210  1.00 52.53     0.177 C 
+ATOM   1205  C   GLU A 355       7.677  39.063  25.818  1.00 55.37     0.241 C 
+ATOM   1206  O   GLU A 355       8.389  38.182  26.289  1.00 57.80    -0.271 OA
+ATOM   1207  CB  GLU A 355       6.742  40.922  27.176  1.00 50.26     0.045 C 
+ATOM   1208  CG  GLU A 355       6.637  40.052  28.416  1.00 51.37     0.116 C 
+ATOM   1209  CD  GLU A 355       5.620  40.591  29.407  1.00 53.17     0.172 C 
+ATOM   1210  OE1 GLU A 355       4.398  40.487  29.133  1.00 52.71    -0.648 OA
+ATOM   1211  OE2 GLU A 355       6.048  41.133  30.456  1.00 53.68    -0.648 OA
+ATOM   1212  H   GLU A 355       7.118  41.884  24.974  1.00 49.58     0.163 HD
+ATOM   1213  N   LYS A 356       6.711  38.831  24.944  1.00 57.60    -0.346 N 
+ATOM   1214  CA  LYS A 356       6.389  37.511  24.442  1.00 59.14     0.176 C 
+ATOM   1215  C   LYS A 356       7.597  36.957  23.685  1.00 58.61     0.241 C 
+ATOM   1216  O   LYS A 356       7.946  35.790  23.810  1.00 58.72    -0.271 OA
+ATOM   1217  CB  LYS A 356       5.184  37.648  23.509  1.00 60.47     0.035 C 
+ATOM   1218  CG  LYS A 356       4.512  36.367  23.064  1.00 64.66     0.004 C 
+ATOM   1219  CD  LYS A 356       3.386  36.701  22.078  1.00 66.99     0.027 C 
+ATOM   1220  CE  LYS A 356       2.414  37.723  22.683  1.00 68.79     0.229 C 
+ATOM   1221  NZ  LYS A 356       1.611  38.460  21.652  1.00 69.89    -0.079 N 
+ATOM   1222  H   LYS A 356       6.213  39.453  24.619  1.00 57.60     0.163 HD
+ATOM   1223  HZ1 LYS A 356       1.067  39.037  22.056  1.00 69.89     0.274 HD
+ATOM   1224  HZ2 LYS A 356       2.160  38.902  21.108  1.00 69.89     0.274 HD
+ATOM   1225  HZ3 LYS A 356       1.129  37.879  21.180  1.00 69.89     0.274 HD
+ATOM   1226  N   LYS A 357       8.240  37.820  22.913  1.00 59.31    -0.346 N 
+ATOM   1227  CA  LYS A 357       9.392  37.441  22.101  1.00 60.70     0.176 C 
+ATOM   1228  C   LYS A 357      10.659  37.276  22.944  1.00 60.33     0.241 C 
+ATOM   1229  O   LYS A 357      11.701  36.853  22.446  1.00 58.94    -0.271 OA
+ATOM   1230  CB  LYS A 357       9.618  38.518  21.039  1.00 62.10     0.035 C 
+ATOM   1231  CG  LYS A 357      10.171  38.032  19.719  1.00 66.85     0.004 C 
+ATOM   1232  CD  LYS A 357       9.094  37.417  18.844  1.00 69.23     0.027 C 
+ATOM   1233  CE  LYS A 357       9.669  37.010  17.490  1.00 70.09     0.229 C 
+ATOM   1234  NZ  LYS A 357       8.617  36.456  16.591  1.00 72.08    -0.079 N 
+ATOM   1235  H   LYS A 357       8.021  38.649  22.843  1.00 59.31     0.163 HD
+ATOM   1236  HZ1 LYS A 357       8.982  36.228  15.812  1.00 72.08     0.274 HD
+ATOM   1237  HZ2 LYS A 357       8.252  35.737  16.968  1.00 72.08     0.274 HD
+ATOM   1238  HZ3 LYS A 357       7.988  37.071  16.455  1.00 72.08     0.274 HD
+ATOM   1239  N   ASN A 358      10.566  37.612  24.226  1.00 60.78    -0.346 N 
+ATOM   1240  CA  ASN A 358      11.716  37.527  25.121  1.00 61.01     0.185 C 
+ATOM   1241  C   ASN A 358      12.806  38.527  24.719  1.00 60.05     0.241 C 
+ATOM   1242  O   ASN A 358      13.996  38.294  24.937  1.00 59.53    -0.271 OA
+ATOM   1243  CB  ASN A 358      12.292  36.101  25.132  1.00 64.04     0.137 C 
+ATOM   1244  CG  ASN A 358      11.425  35.118  25.923  1.00 65.86     0.217 C 
+ATOM   1245  OD1 ASN A 358      11.228  35.276  27.129  1.00 66.06    -0.274 OA
+ATOM   1246  ND2 ASN A 358      10.907  34.098  25.240  1.00 66.38    -0.370 N 
+ATOM   1247  H   ASN A 358       9.844  37.893  24.599  1.00 60.78     0.163 HD
+ATOM   1248 1HD2 ASN A 358      10.414  33.518  25.641  1.00 66.38     0.159 HD
+ATOM   1249 2HD2 ASN A 358      11.066  34.019  24.398  1.00 66.38     0.159 HD
+ATOM   1250  N   PHE A 359      12.392  39.639  24.119  1.00 58.12    -0.346 N 
+ATOM   1251  CA  PHE A 359      13.323  40.691  23.722  1.00 58.05     0.180 C 
+ATOM   1252  C   PHE A 359      13.314  41.796  24.787  1.00 57.03     0.241 C 
+ATOM   1253  O   PHE A 359      12.266  42.126  25.351  1.00 57.27    -0.271 OA
+ATOM   1254  CB  PHE A 359      12.920  41.291  22.376  1.00 60.55     0.073 C 
+ATOM   1255  CG  PHE A 359      13.363  40.486  21.187  1.00 64.40    -0.056 A 
+ATOM   1256  CD1 PHE A 359      13.128  39.118  21.120  1.00 65.90     0.007 A 
+ATOM   1257  CD2 PHE A 359      13.995  41.108  20.114  1.00 66.59     0.007 A 
+ATOM   1258  CE1 PHE A 359      13.517  38.381  20.000  1.00 67.23     0.001 A 
+ATOM   1259  CE2 PHE A 359      14.386  40.379  18.989  1.00 67.13     0.001 A 
+ATOM   1260  CZ  PHE A 359      14.144  39.012  18.933  1.00 66.65     0.000 A 
+ATOM   1261  H   PHE A 359      11.569  39.805  23.931  1.00 58.12     0.163 HD
+ATOM   1262  N   ILE A 360      14.481  42.360  25.069  1.00 54.55    -0.346 N 
+ATOM   1263  CA  ILE A 360      14.582  43.430  26.059  1.00 52.04     0.180 C 
+ATOM   1264  C   ILE A 360      14.886  44.707  25.292  1.00 49.79     0.241 C 
+ATOM   1265  O   ILE A 360      15.692  44.689  24.360  1.00 49.73    -0.271 OA
+ATOM   1266  CB  ILE A 360      15.704  43.145  27.065  1.00 51.95     0.013 C 
+ATOM   1267  CG1 ILE A 360      15.440  41.795  27.747  1.00 52.60     0.002 C 
+ATOM   1268  CG2 ILE A 360      15.779  44.265  28.094  1.00 51.86     0.012 C 
+ATOM   1269  CD1 ILE A 360      16.595  41.287  28.622  1.00 53.49     0.005 C 
+ATOM   1270  H   ILE A 360      15.226  42.140  24.701  1.00 54.55     0.163 HD
+ATOM   1271  N   HIS A 361      14.239  45.809  25.664  1.00 47.27    -0.346 N 
+ATOM   1272  CA  HIS A 361      14.451  47.071  24.958  1.00 45.47     0.182 C 
+ATOM   1273  C   HIS A 361      15.640  47.857  25.514  1.00 45.39     0.241 C 
+ATOM   1274  O   HIS A 361      16.502  48.304  24.751  1.00 43.57    -0.271 OA
+ATOM   1275  CB  HIS A 361      13.177  47.932  24.997  1.00 41.52     0.095 C 
+ATOM   1276  CG  HIS A 361      13.251  49.141  24.118  1.00 39.00     0.053 A 
+ATOM   1277  ND1 HIS A 361      14.105  50.194  24.380  1.00 37.11    -0.247 NA
+ATOM   1278  CD2 HIS A 361      12.635  49.435  22.952  1.00 36.00     0.116 A 
+ATOM   1279  CE1 HIS A 361      14.011  51.082  23.404  1.00 38.30     0.207 A 
+ATOM   1280  NE2 HIS A 361      13.126  50.643  22.526  1.00 37.47    -0.359 N 
+ATOM   1281  H   HIS A 361      13.679  45.848  26.315  1.00 47.27     0.163 HD
+ATOM   1282  HE2 HIS A 361      12.895  51.049  21.804  1.00 37.47     0.166 HD
+ATOM   1283  N   ARG A 362      15.664  48.033  26.835  1.00 46.49    -0.346 N 
+ATOM   1284  CA  ARG A 362      16.754  48.731  27.534  1.00 47.82     0.176 C 
+ATOM   1285  C   ARG A 362      16.786  50.251  27.497  1.00 46.70     0.241 C 
+ATOM   1286  O   ARG A 362      17.549  50.863  28.242  1.00 47.67    -0.271 OA
+ATOM   1287  CB  ARG A 362      18.115  48.209  27.072  1.00 49.18     0.036 C 
+ATOM   1288  CG  ARG A 362      18.425  46.794  27.537  1.00 55.53     0.023 C 
+ATOM   1289  CD  ARG A 362      19.847  46.389  27.155  1.00 60.29     0.138 C 
+ATOM   1290  NE  ARG A 362      20.258  45.154  27.818  1.00 66.49    -0.227 N 
+ATOM   1291  CZ  ARG A 362      21.441  44.569  27.647  1.00 69.99     0.665 C 
+ATOM   1292  NH1 ARG A 362      22.335  45.109  26.827  1.00 70.84    -0.235 N 
+ATOM   1293  NH2 ARG A 362      21.732  43.447  28.299  1.00 70.82    -0.235 N 
+ATOM   1294  H   ARG A 362      15.044  47.749  27.359  1.00 46.49     0.163 HD
+ATOM   1295  HE  ARG A 362      19.699  44.780  28.354  1.00 66.49     0.177 HD
+ATOM   1296 HH11 ARG A 362      22.149  45.836  26.407  1.00 70.84     0.174 HD
+ATOM   1297 HH12 ARG A 362      23.100  44.732  26.716  1.00 70.84     0.174 HD
+ATOM   1298 HH21 ARG A 362      21.155  43.098  28.833  1.00 70.82     0.174 HD
+ATOM   1299 HH22 ARG A 362      22.497  43.071  28.187  1.00 70.82     0.174 HD
+ATOM   1300  N   ASP A 363      15.993  50.877  26.636  1.00 45.28    -0.346 N 
+ATOM   1301  CA  ASP A 363      15.986  52.331  26.616  1.00 42.72     0.186 C 
+ATOM   1302  C   ASP A 363      14.624  52.900  26.243  1.00 41.10     0.241 C 
+ATOM   1303  O   ASP A 363      14.522  53.793  25.407  1.00 38.36    -0.271 OA
+ATOM   1304  CB  ASP A 363      17.070  52.857  25.673  1.00 42.84     0.147 C 
+ATOM   1305  CG  ASP A 363      17.384  54.319  25.920  1.00 43.70     0.175 C 
+ATOM   1306  OD1 ASP A 363      17.048  54.816  27.015  1.00 43.93    -0.648 OA
+ATOM   1307  OD2 ASP A 363      17.967  54.971  25.035  1.00 42.97    -0.648 OA
+ATOM   1308  H   ASP A 363      15.468  50.493  26.073  1.00 45.28     0.163 HD
+ATOM   1309  N   LEU A 364      13.586  52.369  26.881  1.00 38.67    -0.346 N 
+ATOM   1310  CA  LEU A 364      12.225  52.815  26.639  1.00 38.23     0.177 C 
+ATOM   1311  C   LEU A 364      12.035  54.193  27.263  1.00 37.60     0.241 C 
+ATOM   1312  O   LEU A 364      12.259  54.395  28.463  1.00 36.76    -0.271 OA
+ATOM   1313  CB  LEU A 364      11.229  51.822  27.236  1.00 38.17     0.038 C 
+ATOM   1314  CG  LEU A 364       9.760  52.103  26.948  1.00 38.54    -0.020 C 
+ATOM   1315  CD1 LEU A 364       9.537  52.210  25.449  1.00 37.40     0.009 C 
+ATOM   1316  CD2 LEU A 364       8.924  50.977  27.551  1.00 38.55     0.009 C 
+ATOM   1317  H   LEU A 364      13.654  51.741  27.465  1.00 38.67     0.163 HD
+ATOM   1318  N   ALA A 365      11.615  55.135  26.429  1.00 35.65    -0.346 N 
+ATOM   1319  CA  ALA A 365      11.422  56.505  26.843  1.00 34.30     0.172 C 
+ATOM   1320  C   ALA A 365      10.733  57.208  25.700  1.00 34.10     0.240 C 
+ATOM   1321  O   ALA A 365      10.844  56.776  24.557  1.00 36.19    -0.271 OA
+ATOM   1322  CB  ALA A 365      12.791  57.166  27.124  1.00 33.56     0.042 C 
+ATOM   1323  H   ALA A 365      11.434  54.990  25.601  1.00 35.65     0.163 HD
+ATOM   1324  N   ALA A 366      10.040  58.300  26.000  1.00 34.26    -0.346 N 
+ATOM   1325  CA  ALA A 366       9.325  59.040  24.973  1.00 34.08     0.172 C 
+ATOM   1326  C   ALA A 366      10.237  59.477  23.836  1.00 33.21     0.240 C 
+ATOM   1327  O   ALA A 366       9.844  59.404  22.679  1.00 35.25    -0.271 OA
+ATOM   1328  CB  ALA A 366       8.593  60.242  25.586  1.00 32.83     0.042 C 
+ATOM   1329  H   ALA A 366       9.972  58.628  26.792  1.00 34.26     0.163 HD
+ATOM   1330  N   ARG A 367      11.461  59.896  24.146  1.00 32.88    -0.346 N 
+ATOM   1331  CA  ARG A 367      12.404  60.317  23.092  1.00 33.52     0.176 C 
+ATOM   1332  C   ARG A 367      12.667  59.186  22.086  1.00 34.17     0.241 C 
+ATOM   1333  O   ARG A 367      13.162  59.424  20.976  1.00 35.27    -0.271 OA
+ATOM   1334  CB  ARG A 367      13.749  60.761  23.695  1.00 33.85     0.036 C 
+ATOM   1335  CG  ARG A 367      14.421  59.701  24.592  1.00 33.01     0.023 C 
+ATOM   1336  CD  ARG A 367      15.780  60.166  25.163  1.00 32.75     0.138 C 
+ATOM   1337  NE  ARG A 367      16.356  59.116  25.996  1.00 27.65    -0.227 N 
+ATOM   1338  CZ  ARG A 367      15.959  58.838  27.229  1.00 31.81     0.665 C 
+ATOM   1339  NH1 ARG A 367      14.996  59.548  27.811  1.00 30.03    -0.235 N 
+ATOM   1340  NH2 ARG A 367      16.476  57.792  27.864  1.00 32.16    -0.235 N 
+ATOM   1341  H   ARG A 367      11.769  59.946  24.947  1.00 32.88     0.163 HD
+ATOM   1342  HE  ARG A 367      16.996  58.646  25.665  1.00 27.65     0.177 HD
+ATOM   1343 HH11 ARG A 367      14.623  60.196  27.386  1.00 30.03     0.174 HD
+ATOM   1344 HH12 ARG A 367      14.746  59.359  28.612  1.00 30.03     0.174 HD
+ATOM   1345 HH21 ARG A 367      17.064  57.300  27.475  1.00 32.16     0.174 HD
+ATOM   1346 HH22 ARG A 367      16.222  57.606  28.665  1.00 32.16     0.174 HD
+ATOM   1347  N   ASN A 368      12.342  57.959  22.475  1.00 32.07    -0.346 N 
+ATOM   1348  CA  ASN A 368      12.547  56.829  21.596  1.00 34.79     0.185 C 
+ATOM   1349  C   ASN A 368      11.277  56.350  20.877  1.00 36.41     0.241 C 
+ATOM   1350  O   ASN A 368      11.293  55.324  20.193  1.00 37.99    -0.271 OA
+ATOM   1351  CB  ASN A 368      13.193  55.671  22.367  1.00 34.04     0.137 C 
+ATOM   1352  CG  ASN A 368      14.692  55.747  22.346  1.00 37.82     0.217 C 
+ATOM   1353  OD1 ASN A 368      15.288  56.008  21.303  1.00 37.83    -0.274 OA
+ATOM   1354  ND2 ASN A 368      15.321  55.514  23.494  1.00 40.51    -0.370 N 
+ATOM   1355  H   ASN A 368      12.003  57.765  23.241  1.00 32.07     0.163 HD
+ATOM   1356 1HD2 ASN A 368      16.180  55.543  23.527  1.00 40.51     0.159 HD
+ATOM   1357 2HD2 ASN A 368      14.869  55.335  24.203  1.00 40.51     0.159 HD
+ATOM   1358  N   CYS A 369      10.179  57.084  21.025  1.00 35.27    -0.345 N 
+ATOM   1359  CA  CYS A 369       8.952  56.712  20.330  1.00 32.73     0.185 C 
+ATOM   1360  C   CYS A 369       8.716  57.699  19.195  1.00 33.81     0.241 C 
+ATOM   1361  O   CYS A 369       9.231  58.815  19.213  1.00 35.91    -0.271 OA
+ATOM   1362  CB  CYS A 369       7.768  56.692  21.294  1.00 30.11     0.105 C 
+ATOM   1363  SG  CYS A 369       7.931  55.445  22.563  1.00 35.10    -0.180 SA
+ATOM   1364  H   CYS A 369      10.123  57.789  21.514  1.00 35.27     0.163 HD
+ATOM   1365  HG  CYS A 369       6.974  55.482  23.286  1.00 35.10     0.101 HD
+ATOM   1366  N   LEU A 370       7.954  57.277  18.195  1.00 34.02    -0.346 N 
+ATOM   1367  CA  LEU A 370       7.668  58.112  17.035  1.00 35.23     0.177 C 
+ATOM   1368  C   LEU A 370       6.153  58.273  16.856  1.00 36.15     0.241 C 
+ATOM   1369  O   LEU A 370       5.377  57.389  17.225  1.00 35.02    -0.271 OA
+ATOM   1370  CB  LEU A 370       8.277  57.460  15.787  1.00 36.89     0.038 C 
+ATOM   1371  CG  LEU A 370       9.580  57.961  15.148  1.00 37.40    -0.020 C 
+ATOM   1372  CD1 LEU A 370      10.410  58.732  16.127  1.00 37.51     0.009 C 
+ATOM   1373  CD2 LEU A 370      10.336  56.760  14.593  1.00 37.93     0.009 C 
+ATOM   1374  H   LEU A 370       7.588  56.499  18.169  1.00 34.02     0.163 HD
+ATOM   1375  N   VAL A 371       5.726  59.393  16.291  1.00 35.81    -0.346 N 
+ATOM   1376  CA  VAL A 371       4.296  59.602  16.108  1.00 39.58     0.180 C 
+ATOM   1377  C   VAL A 371       3.952  59.767  14.647  1.00 41.22     0.241 C 
+ATOM   1378  O   VAL A 371       4.628  60.494  13.924  1.00 39.72    -0.271 OA
+ATOM   1379  CB  VAL A 371       3.793  60.858  16.858  1.00 39.91     0.009 C 
+ATOM   1380  CG1 VAL A 371       2.272  60.890  16.838  1.00 40.98     0.012 C 
+ATOM   1381  CG2 VAL A 371       4.296  60.857  18.284  1.00 37.98     0.012 C 
+ATOM   1382  H   VAL A 371       6.232  60.030  16.012  1.00 35.81     0.163 HD
+ATOM   1383  N   GLY A 372       2.902  59.078  14.214  1.00 43.50    -0.351 N 
+ATOM   1384  CA  GLY A 372       2.480  59.182  12.830  1.00 46.41     0.225 C 
+ATOM   1385  C   GLY A 372       1.138  59.891  12.702  1.00 49.26     0.236 C 
+ATOM   1386  O   GLY A 372       0.715  60.643  13.596  1.00 48.65    -0.272 OA
+ATOM   1387  H   GLY A 372       2.427  58.552  14.701  1.00 43.50     0.163 HD
+ATOM   1388  N   GLU A 373       0.464  59.652  11.583  1.00 50.54    -0.346 N 
+ATOM   1389  CA  GLU A 373      -0.834  60.253  11.329  1.00 50.97     0.177 C 
+ATOM   1390  C   GLU A 373      -1.863  59.557  12.222  1.00 48.97     0.241 C 
+ATOM   1391  O   GLU A 373      -1.746  58.370  12.511  1.00 47.94    -0.271 OA
+ATOM   1392  CB  GLU A 373      -1.209  60.075   9.853  1.00 54.63     0.045 C 
+ATOM   1393  CG  GLU A 373      -1.876  61.286   9.211  1.00 59.92     0.116 C 
+ATOM   1394  CD  GLU A 373      -0.885  62.377   8.830  1.00 63.03     0.172 C 
+ATOM   1395  OE1 GLU A 373       0.112  62.058   8.139  1.00 64.24    -0.648 OA
+ATOM   1396  OE2 GLU A 373      -1.106  63.551   9.213  1.00 64.39    -0.648 OA
+ATOM   1397  H   GLU A 373       0.747  59.139  10.953  1.00 50.54     0.163 HD
+ATOM   1398  N   ASN A 374      -2.855  60.313  12.681  1.00 47.87    -0.346 N 
+ATOM   1399  CA  ASN A 374      -3.910  59.769  13.527  1.00 45.63     0.185 C 
+ATOM   1400  C   ASN A 374      -3.409  59.278  14.888  1.00 44.69     0.241 C 
+ATOM   1401  O   ASN A 374      -3.914  58.303  15.436  1.00 42.13    -0.271 OA
+ATOM   1402  CB  ASN A 374      -4.632  58.637  12.783  1.00 47.80     0.137 C 
+ATOM   1403  CG  ASN A 374      -5.156  59.077  11.427  1.00 51.89     0.217 C 
+ATOM   1404  OD1 ASN A 374      -5.983  59.994  11.334  1.00 54.28    -0.274 OA
+ATOM   1405  ND2 ASN A 374      -4.671  58.434  10.364  1.00 52.46    -0.370 N 
+ATOM   1406  H   ASN A 374      -2.935  61.152  12.511  1.00 47.87     0.163 HD
+ATOM   1407 1HD2 ASN A 374      -4.932  58.652   9.574  1.00 52.46     0.159 HD
+ATOM   1408 2HD2 ASN A 374      -4.097  57.802  10.469  1.00 52.46     0.159 HD
+ATOM   1409  N   HIS A 375      -2.416  59.972  15.431  1.00 43.89    -0.346 N 
+ATOM   1410  CA  HIS A 375      -1.854  59.632  16.724  1.00 42.49     0.182 C 
+ATOM   1411  C   HIS A 375      -1.367  58.200  16.798  1.00 40.88     0.241 C 
+ATOM   1412  O   HIS A 375      -1.477  57.547  17.835  1.00 40.41    -0.271 OA
+ATOM   1413  CB  HIS A 375      -2.885  59.904  17.821  1.00 45.55     0.095 C 
+ATOM   1414  CG  HIS A 375      -3.482  61.271  17.739  1.00 48.42     0.053 A 
+ATOM   1415  ND1 HIS A 375      -4.844  61.487  17.688  1.00 50.60    -0.247 NA
+ATOM   1416  CD2 HIS A 375      -2.903  62.488  17.645  1.00 48.59     0.116 A 
+ATOM   1417  CE1 HIS A 375      -5.074  62.782  17.563  1.00 49.12     0.207 A 
+ATOM   1418  NE2 HIS A 375      -3.913  63.410  17.534  1.00 50.35    -0.359 N 
+ATOM   1419  H   HIS A 375      -2.050  60.654  15.057  1.00 43.89     0.163 HD
+ATOM   1420  HE2 HIS A 375      -3.807  64.260  17.458  1.00 50.35     0.166 HD
+ATOM   1421  N   LEU A 376      -0.838  57.716  15.681  1.00 39.80    -0.346 N 
+ATOM   1422  CA  LEU A 376      -0.273  56.376  15.613  1.00 37.35     0.177 C 
+ATOM   1423  C   LEU A 376       1.092  56.536  16.291  1.00 36.56     0.241 C 
+ATOM   1424  O   LEU A 376       1.857  57.432  15.947  1.00 34.57    -0.271 OA
+ATOM   1425  CB  LEU A 376      -0.051  55.976  14.160  1.00 37.39     0.038 C 
+ATOM   1426  CG  LEU A 376       0.025  54.514  13.720  1.00 40.18    -0.020 C 
+ATOM   1427  CD1 LEU A 376       1.030  54.444  12.573  1.00 38.61     0.009 C 
+ATOM   1428  CD2 LEU A 376       0.418  53.584  14.857  1.00 37.67     0.009 C 
+ATOM   1429  H   LEU A 376      -0.797  58.155  14.942  1.00 39.80     0.163 HD
+ATOM   1430  N   VAL A 377       1.405  55.669  17.241  1.00 37.21    -0.346 N 
+ATOM   1431  CA  VAL A 377       2.678  55.757  17.939  1.00 36.73     0.180 C 
+ATOM   1432  C   VAL A 377       3.476  54.475  17.819  1.00 38.54     0.241 C 
+ATOM   1433  O   VAL A 377       2.931  53.390  17.984  1.00 42.29    -0.271 OA
+ATOM   1434  CB  VAL A 377       2.465  56.054  19.431  1.00 33.85     0.009 C 
+ATOM   1435  CG1 VAL A 377       3.777  56.026  20.147  1.00 35.74     0.012 C 
+ATOM   1436  CG2 VAL A 377       1.805  57.410  19.599  1.00 33.03     0.012 C 
+ATOM   1437  H   VAL A 377       0.897  55.024  17.497  1.00 37.21     0.163 HD
+ATOM   1438  N   LYS A 378       4.768  54.596  17.536  1.00 37.88    -0.346 N 
+ATOM   1439  CA  LYS A 378       5.612  53.422  17.424  1.00 38.39     0.176 C 
+ATOM   1440  C   LYS A 378       6.868  53.546  18.262  1.00 38.77     0.241 C 
+ATOM   1441  O   LYS A 378       7.471  54.618  18.355  1.00 36.49    -0.271 OA
+ATOM   1442  CB  LYS A 378       6.006  53.156  15.963  1.00 41.59     0.035 C 
+ATOM   1443  CG  LYS A 378       4.978  52.362  15.162  1.00 45.15     0.004 C 
+ATOM   1444  CD  LYS A 378       4.222  53.232  14.187  1.00 48.30     0.027 C 
+ATOM   1445  CE  LYS A 378       4.546  52.870  12.737  1.00 50.37     0.229 C 
+ATOM   1446  NZ  LYS A 378       4.006  51.555  12.295  1.00 50.15    -0.079 N 
+ATOM   1447  H   LYS A 378       5.170  55.345  17.407  1.00 37.88     0.163 HD
+ATOM   1448  HZ1 LYS A 378       4.669  51.053  11.977  1.00 50.15     0.274 HD
+ATOM   1449  HZ2 LYS A 378       3.627  51.142  12.986  1.00 50.15     0.274 HD
+ATOM   1450  HZ3 LYS A 378       3.398  51.683  11.657  1.00 50.15     0.274 HD
+ATOM   1451  N   VAL A 379       7.249  52.431  18.874  1.00 38.35    -0.346 N 
+ATOM   1452  CA  VAL A 379       8.455  52.355  19.692  1.00 36.27     0.180 C 
+ATOM   1453  C   VAL A 379       9.640  52.112  18.762  1.00 36.46     0.241 C 
+ATOM   1454  O   VAL A 379       9.527  51.373  17.792  1.00 34.72    -0.271 OA
+ATOM   1455  CB  VAL A 379       8.372  51.183  20.687  1.00 36.73     0.009 C 
+ATOM   1456  CG1 VAL A 379       9.686  51.005  21.398  1.00 33.28     0.012 C 
+ATOM   1457  CG2 VAL A 379       7.256  51.431  21.683  1.00 34.17     0.012 C 
+ATOM   1458  H   VAL A 379       6.812  51.692  18.826  1.00 38.35     0.163 HD
+ATOM   1459  N   ALA A 380      10.765  52.749  19.059  1.00 35.73    -0.346 N 
+ATOM   1460  CA  ALA A 380      11.974  52.592  18.273  1.00 34.60     0.172 C 
+ATOM   1461  C   ALA A 380      13.143  52.585  19.236  1.00 37.83     0.240 C 
+ATOM   1462  O   ALA A 380      12.970  52.437  20.450  1.00 35.65    -0.271 OA
+ATOM   1463  CB  ALA A 380      12.127  53.743  17.292  1.00 31.94     0.042 C 
+ATOM   1464  H   ALA A 380      10.846  53.286  19.726  1.00 35.73     0.163 HD
+ATOM   1465  N   ASP A 381      14.343  52.734  18.689  1.00 39.49    -0.346 N 
+ATOM   1466  CA  ASP A 381      15.545  52.773  19.508  1.00 40.35     0.186 C 
+ATOM   1467  C   ASP A 381      16.592  53.481  18.666  1.00 41.23     0.241 C 
+ATOM   1468  O   ASP A 381      17.165  52.896  17.732  1.00 39.40    -0.271 OA
+ATOM   1469  CB  ASP A 381      16.010  51.366  19.874  1.00 40.65     0.147 C 
+ATOM   1470  CG  ASP A 381      17.181  51.388  20.834  1.00 43.89     0.175 C 
+ATOM   1471  OD1 ASP A 381      17.729  52.482  21.061  1.00 43.73    -0.648 OA
+ATOM   1472  OD2 ASP A 381      17.562  50.324  21.360  1.00 46.93    -0.648 OA
+ATOM   1473  H   ASP A 381      14.482  52.814  17.844  1.00 39.49     0.163 HD
+ATOM   1474  N   PHE A 382      16.840  54.741  19.005  1.00 40.97    -0.346 N 
+ATOM   1475  CA  PHE A 382      17.776  55.551  18.245  1.00 42.46     0.180 C 
+ATOM   1476  C   PHE A 382      19.220  55.531  18.707  1.00 41.60     0.241 C 
+ATOM   1477  O   PHE A 382      20.037  56.241  18.144  1.00 39.21    -0.271 OA
+ATOM   1478  CB  PHE A 382      17.261  56.990  18.204  1.00 44.10     0.073 C 
+ATOM   1479  CG  PHE A 382      15.819  57.098  17.807  1.00 43.76    -0.056 A 
+ATOM   1480  CD1 PHE A 382      14.939  57.874  18.545  1.00 44.44     0.007 A 
+ATOM   1481  CD2 PHE A 382      15.336  56.417  16.694  1.00 45.32     0.007 A 
+ATOM   1482  CE1 PHE A 382      13.599  57.971  18.182  1.00 46.00     0.001 A 
+ATOM   1483  CE2 PHE A 382      13.995  56.509  16.325  1.00 44.21     0.001 A 
+ATOM   1484  CZ  PHE A 382      13.132  57.287  17.070  1.00 44.59     0.000 A 
+ATOM   1485  H   PHE A 382      16.476  55.144  19.672  1.00 40.97     0.163 HD
+ATOM   1486  N   GLY A 383      19.534  54.721  19.715  1.00 44.07    -0.351 N 
+ATOM   1487  CA  GLY A 383      20.902  54.653  20.208  1.00 47.90     0.225 C 
+ATOM   1488  C   GLY A 383      21.370  56.046  20.563  1.00 52.26     0.236 C 
+ATOM   1489  O   GLY A 383      22.436  56.486  20.131  1.00 53.75    -0.272 OA
+ATOM   1490  H   GLY A 383      18.975  54.209  20.122  1.00 44.07     0.163 HD
+ATOM   1491  N   LEU A 384      20.553  56.734  21.357  1.00 56.57    -0.346 N 
+ATOM   1492  CA  LEU A 384      20.802  58.108  21.783  1.00 61.24     0.177 C 
+ATOM   1493  C   LEU A 384      21.833  58.337  22.891  1.00 64.66     0.241 C 
+ATOM   1494  O   LEU A 384      22.269  59.475  23.098  1.00 65.52    -0.271 OA
+ATOM   1495  CB  LEU A 384      19.476  58.754  22.194  1.00 60.67     0.038 C 
+ATOM   1496  CG  LEU A 384      18.437  58.906  21.081  1.00 61.24    -0.020 C 
+ATOM   1497  CD1 LEU A 384      17.142  59.480  21.653  1.00 58.65     0.009 C 
+ATOM   1498  CD2 LEU A 384      19.001  59.810  19.983  1.00 58.61     0.009 C 
+ATOM   1499  H   LEU A 384      19.822  56.407  21.670  1.00 56.57     0.163 HD
+ATOM   1500  N   SER A 385      22.223  57.283  23.603  1.00 68.52    -0.344 N 
+ATOM   1501  CA  SER A 385      23.204  57.427  24.678  1.00 72.99     0.200 C 
+ATOM   1502  C   SER A 385      24.449  58.146  24.166  1.00 76.49     0.243 C 
+ATOM   1503  O   SER A 385      25.232  58.686  24.944  1.00 76.13    -0.271 OA
+ATOM   1504  CB  SER A 385      23.594  56.058  25.246  1.00 72.52     0.199 C 
+ATOM   1505  OG  SER A 385      24.290  55.286  24.282  1.00 73.65    -0.398 OA
+ATOM   1506  H   SER A 385      21.935  56.482  23.482  1.00 68.52     0.163 HD
+ATOM   1507  HG  SER A 385      24.495  54.542  24.614  1.00 73.65     0.209 HD
+ATOM   1508  N   ARG A 386      24.617  58.154  22.848  1.00 81.95    -0.346 N 
+ATOM   1509  CA  ARG A 386      25.756  58.809  22.209  1.00 86.95     0.176 C 
+ATOM   1510  C   ARG A 386      25.453  60.282  21.943  1.00 89.31     0.241 C 
+ATOM   1511  O   ARG A 386      26.325  61.140  22.092  1.00 90.48    -0.271 OA
+ATOM   1512  CB  ARG A 386      26.082  58.099  20.894  1.00 88.14     0.036 C 
+ATOM   1513  CG  ARG A 386      26.255  56.594  21.051  1.00 91.17     0.023 C 
+ATOM   1514  CD  ARG A 386      26.266  55.880  19.707  1.00 92.73     0.138 C 
+ATOM   1515  NE  ARG A 386      27.379  56.305  18.858  1.00 94.72    -0.227 N 
+ATOM   1516  CZ  ARG A 386      27.576  55.879  17.612  1.00 95.52     0.665 C 
+ATOM   1517  NH1 ARG A 386      26.736  55.016  17.060  1.00 96.34    -0.235 N 
+ATOM   1518  NH2 ARG A 386      28.614  56.317  16.912  1.00 95.81    -0.235 N 
+ATOM   1519  H   ARG A 386      24.073  57.779  22.297  1.00 81.95     0.163 HD
+ATOM   1520  HE  ARG A 386      27.943  56.866  19.185  1.00 94.72     0.177 HD
+ATOM   1521 HH11 ARG A 386      26.060  54.728  17.507  1.00 96.34     0.174 HD
+ATOM   1522 HH12 ARG A 386      26.867  54.743  16.255  1.00 96.34     0.174 HD
+ATOM   1523 HH21 ARG A 386      29.163  56.878  17.263  1.00 95.81     0.174 HD
+ATOM   1524 HH22 ARG A 386      28.738  56.040  16.107  1.00 95.81     0.174 HD
+ATOM   1525  N   LEU A 387      24.210  60.567  21.558  1.00 91.70    -0.345 N 
+ATOM   1526  CA  LEU A 387      23.764  61.930  21.255  1.00 93.47     0.188 C 
+ATOM   1527  C   LEU A 387      23.756  62.834  22.484  1.00 94.67     0.242 C 
+ATOM   1528  O   LEU A 387      24.254  63.960  22.434  1.00 95.92    -0.271 OA
+ATOM   1529  CB  LEU A 387      22.370  61.891  20.633  1.00 92.86     0.024 C 
+ATOM   1530  H   LEU A 387      23.596  59.972  21.464  1.00 91.70     0.163 HD
+ATOM   1531  N   MET A 388      23.187  62.337  23.579  1.00 95.72    -0.345 N 
+ATOM   1532  CA  MET A 388      23.105  63.098  24.819  1.00 96.06     0.188 C 
+ATOM   1533  C   MET A 388      24.163  64.185  24.953  1.00 96.05     0.242 C 
+ATOM   1534  O   MET A 388      25.326  63.926  25.301  1.00 96.63    -0.271 OA
+ATOM   1535  CB  MET A 388      23.172  62.162  26.027  1.00 96.13     0.024 C 
+ATOM   1536  H   MET A 388      22.839  61.552  23.623  1.00 95.72     0.163 HD
+ATOM   1537  N   THR A 389      23.738  65.406  24.644  1.00 95.32    -0.345 N 
+ATOM   1538  CA  THR A 389      24.587  66.576  24.763  1.00 94.09     0.188 C 
+ATOM   1539  C   THR A 389      24.110  67.269  26.039  1.00 92.92     0.241 C 
+ATOM   1540  O   THR A 389      24.459  68.417  26.300  1.00 94.09    -0.271 OA
+ATOM   1541  CB  THR A 389      24.409  67.499  23.541  1.00 94.41     0.024 C 
+ATOM   1542  H   THR A 389      22.945  65.576  24.358  1.00 95.32     0.163 HD
+ATOM   1543  N   GLY A 390      23.321  66.563  26.843  1.00 90.93    -0.351 N 
+ATOM   1544  CA  GLY A 390      22.815  67.127  28.088  1.00 87.71     0.225 C 
+ATOM   1545  C   GLY A 390      22.852  66.225  29.315  1.00 86.02     0.236 C 
+ATOM   1546  O   GLY A 390      23.755  65.401  29.507  1.00 86.40    -0.272 OA
+ATOM   1547  H   GLY A 390      23.068  65.756  26.685  1.00 90.93     0.163 HD
+ATOM   1548  N   ASP A 391      21.837  66.383  30.153  1.00 83.61    -0.346 N 
+ATOM   1549  CA  ASP A 391      21.723  65.628  31.388  1.00 80.62     0.188 C 
+ATOM   1550  C   ASP A 391      20.938  64.324  31.288  1.00 78.69     0.242 C 
+ATOM   1551  O   ASP A 391      20.859  63.594  32.268  1.00 77.38    -0.271 OA
+ATOM   1552  CB  ASP A 391      21.127  66.524  32.454  1.00 81.02     0.024 C 
+ATOM   1553  H   ASP A 391      21.191  66.935  30.019  1.00 83.61     0.163 HD
+ATOM   1554  N   THR A 392      20.392  64.012  30.112  1.00 76.36    -0.344 N 
+ATOM   1555  CA  THR A 392      19.604  62.779  29.905  1.00 74.33     0.205 C 
+ATOM   1556  C   THR A 392      20.311  61.433  30.218  1.00 73.10     0.243 C 
+ATOM   1557  O   THR A 392      19.774  60.588  30.954  1.00 72.01    -0.271 OA
+ATOM   1558  CB  THR A 392      19.078  62.726  28.472  1.00 74.73     0.146 C 
+ATOM   1559  OG1 THR A 392      18.330  63.904  28.195  1.00 75.16    -0.393 OA
+ATOM   1560  CG2 THR A 392      18.180  61.524  28.297  1.00 73.64     0.042 C 
+ATOM   1561  H   THR A 392      20.464  64.503  29.410  1.00 76.36     0.163 HD
+ATOM   1562  HG1 THR A 392      18.042  63.875  27.406  1.00 75.16     0.210 HD
+ATOM   1563  N   TYR A 393      21.502  61.246  29.664  1.00 71.77    -0.346 N 
+ATOM   1564  CA  TYR A 393      22.279  60.028  29.881  1.00 72.54     0.180 C 
+ATOM   1565  C   TYR A 393      23.558  60.290  30.677  1.00 74.27     0.241 C 
+ATOM   1566  O   TYR A 393      24.576  60.702  30.121  1.00 74.98    -0.271 OA
+ATOM   1567  CB  TYR A 393      22.662  59.393  28.543  1.00 70.04     0.073 C 
+ATOM   1568  CG  TYR A 393      21.509  58.872  27.718  1.00 68.94    -0.056 A 
+ATOM   1569  CD1 TYR A 393      20.769  59.729  26.912  1.00 66.99     0.010 A 
+ATOM   1570  CD2 TYR A 393      21.166  57.513  27.730  1.00 67.52     0.010 A 
+ATOM   1571  CE1 TYR A 393      19.725  59.256  26.133  1.00 66.30     0.037 A 
+ATOM   1572  CE2 TYR A 393      20.111  57.026  26.950  1.00 65.85     0.037 A 
+ATOM   1573  CZ  TYR A 393      19.396  57.907  26.155  1.00 65.86     0.065 A 
+ATOM   1574  OH  TYR A 393      18.355  57.446  25.379  1.00 62.52    -0.361 OA
+ATOM   1575  H   TYR A 393      21.885  61.821  29.151  1.00 71.77     0.163 HD
+ATOM   1576  HH  TYR A 393      18.465  56.629  25.219  1.00 62.52     0.217 HD
+ATOM   1577  N   THR A 394      23.514  60.030  31.976  1.00 76.36    -0.345 N 
+ATOM   1578  CA  THR A 394      24.688  60.221  32.810  1.00 77.96     0.188 C 
+ATOM   1579  C   THR A 394      25.631  59.032  32.605  1.00 79.57     0.242 C 
+ATOM   1580  O   THR A 394      25.209  57.875  32.613  1.00 78.78    -0.271 OA
+ATOM   1581  CB  THR A 394      24.278  60.343  34.276  1.00 77.31     0.024 C 
+ATOM   1582  H   THR A 394      22.818  59.744  32.392  1.00 76.36     0.163 HD
+ATOM   1583  N   ALA A 395      26.910  59.326  32.415  1.00 81.25    -0.346 N 
+ATOM   1584  CA  ALA A 395      27.904  58.287  32.188  1.00 83.22     0.172 C 
+ATOM   1585  C   ALA A 395      28.063  57.289  33.336  1.00 84.70     0.240 C 
+ATOM   1586  O   ALA A 395      27.913  57.630  34.513  1.00 84.31    -0.271 OA
+ATOM   1587  CB  ALA A 395      29.256  58.924  31.879  1.00 84.26     0.042 C 
+ATOM   1588  H   ALA A 395      27.225  60.126  32.414  1.00 81.25     0.163 HD
+ATOM   1589  N   HIS A 396      28.364  56.047  32.962  1.00 86.37    -0.346 N 
+ATOM   1590  CA  HIS A 396      28.599  54.955  33.901  1.00 87.58     0.182 C 
+ATOM   1591  C   HIS A 396      29.519  53.936  33.231  1.00 88.25     0.241 C 
+ATOM   1592  O   HIS A 396      29.058  53.033  32.530  1.00 89.52    -0.271 OA
+ATOM   1593  CB  HIS A 396      27.290  54.269  34.310  1.00 88.40     0.093 C 
+ATOM   1594  CG  HIS A 396      27.493  52.988  35.063  1.00 89.99     0.030 A 
+ATOM   1595  ND1 HIS A 396      28.098  51.882  34.502  1.00 90.16    -0.353 N 
+ATOM   1596  CD2 HIS A 396      27.192  52.642  36.338  1.00 90.68     0.143 A 
+ATOM   1597  CE1 HIS A 396      28.163  50.913  35.395  1.00 90.56     0.207 A 
+ATOM   1598  NE2 HIS A 396      27.620  51.348  36.520  1.00 91.14    -0.254 NA
+ATOM   1599  H   HIS A 396      28.439  55.812  32.138  1.00 86.37     0.163 HD
+ATOM   1600  HD1 HIS A 396      28.388  51.832  33.694  1.00 90.16     0.166 HD
+ATOM   1601  N   ALA A 397      30.822  54.102  33.426  1.00 87.53    -0.346 N 
+ATOM   1602  CA  ALA A 397      31.806  53.182  32.860  1.00 87.37     0.172 C 
+ATOM   1603  C   ALA A 397      31.687  52.957  31.347  1.00 87.23     0.240 C 
+ATOM   1604  O   ALA A 397      31.211  51.910  30.900  1.00 87.85    -0.271 OA
+ATOM   1605  CB  ALA A 397      31.718  51.851  33.587  1.00 86.58     0.042 C 
+ATOM   1606  H   ALA A 397      31.160  54.745  33.886  1.00 87.53     0.163 HD
+ATOM   1607  N   GLY A 398      32.135  53.938  30.564  1.00 86.52    -0.351 N 
+ATOM   1608  CA  GLY A 398      32.076  53.828  29.115  1.00 84.26     0.225 C 
+ATOM   1609  C   GLY A 398      30.673  53.589  28.581  1.00 82.65     0.236 C 
+ATOM   1610  O   GLY A 398      30.470  53.499  27.365  1.00 82.52    -0.272 OA
+ATOM   1611  H   GLY A 398      32.475  54.672  30.855  1.00 86.52     0.163 HD
+ATOM   1612  N   ALA A 399      29.709  53.491  29.496  1.00 79.83    -0.347 N 
+ATOM   1613  CA  ALA A 399      28.316  53.260  29.141  1.00 76.64     0.172 C 
+ATOM   1614  C   ALA A 399      27.411  54.316  29.769  1.00 74.50     0.240 C 
+ATOM   1615  O   ALA A 399      27.336  54.440  30.992  1.00 74.02    -0.271 OA
+ATOM   1616  CB  ALA A 399      27.889  51.872  29.596  1.00 75.86     0.042 C 
+ATOM   1617  H   ALA A 399      29.848  53.557  30.342  1.00 79.83     0.163 HD
+ATOM   1618  N   LYS A 400      26.730  55.078  28.921  1.00 71.66    -0.346 N 
+ATOM   1619  CA  LYS A 400      25.815  56.114  29.381  1.00 69.17     0.176 C 
+ATOM   1620  C   LYS A 400      24.469  55.478  29.746  1.00 67.22     0.241 C 
+ATOM   1621  O   LYS A 400      23.982  54.589  29.043  1.00 66.75    -0.271 OA
+ATOM   1622  CB  LYS A 400      25.614  57.146  28.277  1.00 69.37     0.035 C 
+ATOM   1623  CG  LYS A 400      26.872  57.896  27.887  1.00 70.81     0.004 C 
+ATOM   1624  CD  LYS A 400      26.981  59.216  28.630  1.00 71.99     0.027 C 
+ATOM   1625  CE  LYS A 400      27.988  60.136  27.952  1.00 74.42     0.229 C 
+ATOM   1626  NZ  LYS A 400      27.831  61.561  28.386  1.00 75.58    -0.079 N 
+ATOM   1627  H   LYS A 400      26.785  55.009  28.066  1.00 71.66     0.163 HD
+ATOM   1628  HZ1 LYS A 400      28.434  62.066  27.970  1.00 75.58     0.274 HD
+ATOM   1629  HZ2 LYS A 400      27.013  61.846  28.180  1.00 75.58     0.274 HD
+ATOM   1630  HZ3 LYS A 400      27.952  61.619  29.266  1.00 75.58     0.274 HD
+ATOM   1631  N   PHE A 401      23.875  55.931  30.844  1.00 64.76    -0.346 N 
+ATOM   1632  CA  PHE A 401      22.592  55.407  31.293  1.00 62.54     0.181 C 
+ATOM   1633  C   PHE A 401      21.609  56.527  31.621  1.00 60.89     0.243 C 
+ATOM   1634  O   PHE A 401      21.968  57.516  32.264  1.00 58.88    -0.271 OA
+ATOM   1635  CB  PHE A 401      22.762  54.537  32.551  1.00 66.23     0.073 C 
+ATOM   1636  CG  PHE A 401      23.395  53.194  32.296  1.00 69.96    -0.056 A 
+ATOM   1637  CD1 PHE A 401      24.466  52.761  33.073  1.00 71.25     0.007 A 
+ATOM   1638  CD2 PHE A 401      22.915  52.356  31.289  1.00 71.48     0.007 A 
+ATOM   1639  CE1 PHE A 401      25.050  51.511  32.855  1.00 72.71     0.001 A 
+ATOM   1640  CE2 PHE A 401      23.492  51.101  31.061  1.00 71.92     0.001 A 
+ATOM   1641  CZ  PHE A 401      24.562  50.680  31.846  1.00 72.53     0.000 A 
+ATOM   1642  H   PHE A 401      24.202  56.547  31.347  1.00 64.76     0.163 HD
+ATOM   1643  N   PRO A 402      20.353  56.394  31.158  1.00 58.56    -0.337 N 
+ATOM   1644  CA  PRO A 402      19.349  57.422  31.449  1.00 55.61     0.179 C 
+ATOM   1645  C   PRO A 402      18.852  57.092  32.856  1.00 54.09     0.241 C 
+ATOM   1646  O   PRO A 402      17.829  56.420  33.037  1.00 54.22    -0.271 OA
+ATOM   1647  CB  PRO A 402      18.296  57.180  30.372  1.00 55.93     0.037 C 
+ATOM   1648  CG  PRO A 402      18.324  55.683  30.226  1.00 57.11     0.022 C 
+ATOM   1649  CD  PRO A 402      19.818  55.373  30.236  1.00 58.39     0.127 C 
+ATOM   1650  N   ILE A 403      19.616  57.550  33.845  1.00 51.24    -0.346 N 
+ATOM   1651  CA  ILE A 403      19.336  57.307  35.255  1.00 48.02     0.180 C 
+ATOM   1652  C   ILE A 403      17.886  57.419  35.695  1.00 45.70     0.241 C 
+ATOM   1653  O   ILE A 403      17.397  56.574  36.430  1.00 45.08    -0.271 OA
+ATOM   1654  CB  ILE A 403      20.185  58.246  36.154  1.00 48.96     0.013 C 
+ATOM   1655  CG1 ILE A 403      21.673  57.964  35.944  1.00 49.65     0.002 C 
+ATOM   1656  CG2 ILE A 403      19.832  58.034  37.614  1.00 45.74     0.012 C 
+ATOM   1657  CD1 ILE A 403      22.579  58.856  36.782  1.00 55.32     0.005 C 
+ATOM   1658  H   ILE A 403      20.324  58.019  33.711  1.00 51.24     0.163 HD
+ATOM   1659  N   LYS A 404      17.192  58.455  35.250  1.00 44.66    -0.346 N 
+ATOM   1660  CA  LYS A 404      15.809  58.648  35.665  1.00 43.32     0.176 C 
+ATOM   1661  C   LYS A 404      14.767  57.709  35.050  1.00 42.77     0.241 C 
+ATOM   1662  O   LYS A 404      13.604  57.720  35.464  1.00 40.01    -0.271 OA
+ATOM   1663  CB  LYS A 404      15.422  60.111  35.462  1.00 45.70     0.035 C 
+ATOM   1664  CG  LYS A 404      16.187  61.046  36.406  1.00 45.32     0.004 C 
+ATOM   1665  CD  LYS A 404      15.694  62.485  36.327  1.00 45.46     0.027 C 
+ATOM   1666  CE  LYS A 404      16.292  63.314  37.468  1.00 46.23     0.229 C 
+ATOM   1667  NZ  LYS A 404      15.779  64.714  37.521  1.00 45.48    -0.079 N 
+ATOM   1668  H   LYS A 404      17.497  59.053  34.713  1.00 44.66     0.163 HD
+ATOM   1669  HZ1 LYS A 404      16.242  65.177  38.123  1.00 45.48     0.274 HD
+ATOM   1670  HZ2 LYS A 404      15.869  65.094  36.721  1.00 45.48     0.274 HD
+ATOM   1671  HZ3 LYS A 404      14.919  64.707  37.750  1.00 45.48     0.274 HD
+ATOM   1672  N   TRP A 405      15.193  56.901  34.073  1.00 40.71    -0.346 N 
+ATOM   1673  CA  TRP A 405      14.332  55.893  33.430  1.00 41.76     0.181 C 
+ATOM   1674  C   TRP A 405      14.807  54.471  33.815  1.00 43.26     0.241 C 
+ATOM   1675  O   TRP A 405      14.142  53.490  33.510  1.00 44.59    -0.271 OA
+ATOM   1676  CB  TRP A 405      14.387  56.004  31.902  1.00 36.94     0.075 C 
+ATOM   1677  CG  TRP A 405      13.584  57.120  31.317  1.00 36.47    -0.028 A 
+ATOM   1678  CD1 TRP A 405      12.341  57.033  30.747  1.00 35.01     0.096 A 
+ATOM   1679  CD2 TRP A 405      13.966  58.491  31.229  1.00 36.39    -0.002 A 
+ATOM   1680  NE1 TRP A 405      11.930  58.263  30.307  1.00 34.21    -0.365 N 
+ATOM   1681  CE2 TRP A 405      12.911  59.184  30.589  1.00 36.27     0.042 A 
+ATOM   1682  CE3 TRP A 405      15.110  59.210  31.627  1.00 38.49     0.014 A 
+ATOM   1683  CZ2 TRP A 405      12.954  60.558  30.335  1.00 34.09     0.030 A 
+ATOM   1684  CZ3 TRP A 405      15.162  60.580  31.374  1.00 36.39     0.001 A 
+ATOM   1685  CH2 TRP A 405      14.085  61.239  30.732  1.00 39.23     0.002 A 
+ATOM   1686  H   TRP A 405      15.994  56.921  33.761  1.00 40.71     0.163 HD
+ATOM   1687  HE1 TRP A 405      11.182  58.432  29.918  1.00 34.21     0.165 HD
+ATOM   1688  N   THR A 406      15.945  54.374  34.500  1.00 44.02    -0.344 N 
+ATOM   1689  CA  THR A 406      16.521  53.087  34.886  1.00 44.48     0.205 C 
+ATOM   1690  C   THR A 406      16.035  52.498  36.211  1.00 45.40     0.243 C 
+ATOM   1691  O   THR A 406      16.039  53.173  37.234  1.00 46.65    -0.271 OA
+ATOM   1692  CB  THR A 406      18.037  53.202  34.941  1.00 43.98     0.146 C 
+ATOM   1693  OG1 THR A 406      18.521  53.704  33.690  1.00 44.18    -0.393 OA
+ATOM   1694  CG2 THR A 406      18.666  51.857  35.223  1.00 45.88     0.042 C 
+ATOM   1695  H   THR A 406      16.406  55.054  34.754  1.00 44.02     0.163 HD
+ATOM   1696  HG1 THR A 406      18.326  54.518  33.620  1.00 44.18     0.210 HD
+ATOM   1697  N   ALA A 407      15.621  51.232  36.188  1.00 45.83    -0.346 N 
+ATOM   1698  CA  ALA A 407      15.143  50.557  37.397  1.00 45.61     0.172 C 
+ATOM   1699  C   ALA A 407      16.288  50.387  38.404  1.00 45.87     0.243 C 
+ATOM   1700  O   ALA A 407      17.457  50.343  38.023  1.00 44.58    -0.271 OA
+ATOM   1701  CB  ALA A 407      14.560  49.204  37.050  1.00 44.43     0.042 C 
+ATOM   1702  H   ALA A 407      15.609  50.744  35.480  1.00 45.83     0.163 HD
+ATOM   1703  N   PRO A 408      15.960  50.291  39.699  1.00 46.33    -0.337 N 
+ATOM   1704  CA  PRO A 408      16.923  50.127  40.798  1.00 48.83     0.179 C 
+ATOM   1705  C   PRO A 408      17.980  49.041  40.591  1.00 48.52     0.241 C 
+ATOM   1706  O   PRO A 408      19.183  49.297  40.716  1.00 48.17    -0.271 OA
+ATOM   1707  CB  PRO A 408      16.028  49.833  41.990  1.00 49.01     0.037 C 
+ATOM   1708  CG  PRO A 408      14.804  50.648  41.676  1.00 48.41     0.022 C 
+ATOM   1709  CD  PRO A 408      14.582  50.348  40.220  1.00 47.37     0.127 C 
+ATOM   1710  N   GLU A 409      17.525  47.833  40.267  1.00 49.64    -0.346 N 
+ATOM   1711  CA  GLU A 409      18.429  46.703  40.049  1.00 49.84     0.177 C 
+ATOM   1712  C   GLU A 409      19.369  46.936  38.873  1.00 47.42     0.241 C 
+ATOM   1713  O   GLU A 409      20.467  46.400  38.846  1.00 46.80    -0.271 OA
+ATOM   1714  CB  GLU A 409      17.629  45.415  39.809  1.00 51.37     0.045 C 
+ATOM   1715  CG  GLU A 409      16.858  45.421  38.504  1.00 53.74     0.116 C 
+ATOM   1716  CD  GLU A 409      15.459  45.999  38.641  1.00 54.93     0.172 C 
+ATOM   1717  OE1 GLU A 409      15.228  46.788  39.589  1.00 52.82    -0.648 OA
+ATOM   1718  OE2 GLU A 409      14.600  45.667  37.785  1.00 53.65    -0.648 OA
+ATOM   1719  H   GLU A 409      16.692  47.645  40.168  1.00 49.64     0.163 HD
+ATOM   1720  N   SER A 410      18.938  47.727  37.898  1.00 47.55    -0.344 N 
+ATOM   1721  CA  SER A 410      19.781  48.012  36.730  1.00 47.60     0.200 C 
+ATOM   1722  C   SER A 410      20.874  49.006  37.096  1.00 47.93     0.243 C 
+ATOM   1723  O   SER A 410      21.939  49.030  36.479  1.00 47.63    -0.271 OA
+ATOM   1724  CB  SER A 410      18.956  48.594  35.578  1.00 46.35     0.199 C 
+ATOM   1725  OG  SER A 410      17.900  47.734  35.205  1.00 49.32    -0.398 OA
+ATOM   1726  H   SER A 410      18.167  48.109  37.888  1.00 47.55     0.163 HD
+ATOM   1727  HG  SER A 410      18.147  46.935  35.285  1.00 49.32     0.209 HD
+ATOM   1728  N   LEU A 411      20.592  49.842  38.090  1.00 48.78    -0.346 N 
+ATOM   1729  CA  LEU A 411      21.548  50.837  38.550  1.00 51.02     0.177 C 
+ATOM   1730  C   LEU A 411      22.520  50.193  39.537  1.00 53.43     0.241 C 
+ATOM   1731  O   LEU A 411      23.710  50.494  39.544  1.00 54.77    -0.271 OA
+ATOM   1732  CB  LEU A 411      20.818  51.997  39.237  1.00 49.36     0.038 C 
+ATOM   1733  CG  LEU A 411      20.028  52.976  38.364  1.00 48.34    -0.020 C 
+ATOM   1734  CD1 LEU A 411      19.245  53.918  39.248  1.00 47.67     0.009 C 
+ATOM   1735  CD2 LEU A 411      20.975  53.737  37.452  1.00 47.26     0.009 C 
+ATOM   1736  H   LEU A 411      19.844  49.847  38.514  1.00 48.78     0.163 HD
+ATOM   1737  N   ALA A 412      21.998  49.289  40.354  1.00 55.49    -0.346 N 
+ATOM   1738  CA  ALA A 412      22.794  48.613  41.363  1.00 57.59     0.172 C 
+ATOM   1739  C   ALA A 412      23.637  47.467  40.819  1.00 59.42     0.240 C 
+ATOM   1740  O   ALA A 412      24.864  47.551  40.783  1.00 60.43    -0.271 OA
+ATOM   1741  CB  ALA A 412      21.881  48.102  42.470  1.00 56.59     0.042 C 
+ATOM   1742  H   ALA A 412      21.172  49.051  40.338  1.00 55.49     0.163 HD
+ATOM   1743  N   TYR A 413      22.971  46.400  40.394  1.00 60.86    -0.346 N 
+ATOM   1744  CA  TYR A 413      23.660  45.217  39.894  1.00 62.34     0.180 C 
+ATOM   1745  C   TYR A 413      23.816  45.167  38.392  1.00 60.52     0.241 C 
+ATOM   1746  O   TYR A 413      24.264  44.165  37.844  1.00 59.10    -0.271 OA
+ATOM   1747  CB  TYR A 413      22.932  43.970  40.385  1.00 64.70     0.073 C 
+ATOM   1748  CG  TYR A 413      22.503  44.093  41.827  1.00 67.37    -0.056 A 
+ATOM   1749  CD1 TYR A 413      21.277  44.664  42.158  1.00 69.50     0.010 A 
+ATOM   1750  CD2 TYR A 413      23.337  43.674  42.863  1.00 69.51     0.010 A 
+ATOM   1751  CE1 TYR A 413      20.885  44.818  43.493  1.00 71.52     0.037 A 
+ATOM   1752  CE2 TYR A 413      22.958  43.822  44.203  1.00 71.93     0.037 A 
+ATOM   1753  CZ  TYR A 413      21.729  44.396  44.506  1.00 73.19     0.065 A 
+ATOM   1754  OH  TYR A 413      21.338  44.556  45.816  1.00 75.99    -0.361 OA
+ATOM   1755  H   TYR A 413      22.113  46.341  40.387  1.00 60.86     0.163 HD
+ATOM   1756  HH  TYR A 413      21.937  44.260  46.325  1.00 75.99     0.217 HD
+ATOM   1757  N   ASN A 414      23.443  46.247  37.722  1.00 60.65    -0.346 N 
+ATOM   1758  CA  ASN A 414      23.562  46.298  36.272  1.00 60.00     0.185 C 
+ATOM   1759  C   ASN A 414      22.759  45.183  35.597  1.00 58.65     0.241 C 
+ATOM   1760  O   ASN A 414      23.106  44.738  34.503  1.00 57.37    -0.271 OA
+ATOM   1761  CB  ASN A 414      25.028  46.160  35.877  1.00 62.88     0.137 C 
+ATOM   1762  CG  ASN A 414      25.345  46.870  34.596  1.00 65.96     0.217 C 
+ATOM   1763  OD1 ASN A 414      25.849  47.995  34.608  1.00 68.96    -0.274 OA
+ATOM   1764  ND2 ASN A 414      25.034  46.232  33.471  1.00 67.69    -0.370 N 
+ATOM   1765  H   ASN A 414      23.120  46.957  38.084  1.00 60.65     0.163 HD
+ATOM   1766 1HD2 ASN A 414      25.184  46.604  32.710  1.00 67.69     0.159 HD
+ATOM   1767 2HD2 ASN A 414      24.683  45.447  33.504  1.00 67.69     0.159 HD
+ATOM   1768  N   LYS A 415      21.691  44.732  36.246  1.00 57.81    -0.345 N 
+ATOM   1769  CA  LYS A 415      20.858  43.670  35.695  1.00 58.76     0.188 C 
+ATOM   1770  C   LYS A 415      19.674  44.228  34.898  1.00 58.23     0.242 C 
+ATOM   1771  O   LYS A 415      18.812  44.910  35.454  1.00 58.36    -0.271 OA
+ATOM   1772  CB  LYS A 415      20.353  42.762  36.829  1.00 57.93     0.024 C 
+ATOM   1773  H   LYS A 415      21.431  45.029  37.010  1.00 57.81     0.163 HD
+ATOM   1774  N   PHE A 416      19.644  43.942  33.599  1.00 57.56    -0.346 N 
+ATOM   1775  CA  PHE A 416      18.559  44.395  32.731  1.00 56.77     0.180 C 
+ATOM   1776  C   PHE A 416      17.645  43.251  32.321  1.00 56.05     0.241 C 
+ATOM   1777  O   PHE A 416      18.092  42.253  31.749  1.00 56.34    -0.271 OA
+ATOM   1778  CB  PHE A 416      19.101  45.059  31.467  1.00 58.71     0.073 C 
+ATOM   1779  CG  PHE A 416      19.732  46.396  31.706  1.00 61.55    -0.056 A 
+ATOM   1780  CD1 PHE A 416      21.036  46.492  32.179  1.00 62.22     0.007 A 
+ATOM   1781  CD2 PHE A 416      19.014  47.567  31.472  1.00 61.11     0.007 A 
+ATOM   1782  CE1 PHE A 416      21.619  47.734  32.415  1.00 62.90     0.001 A 
+ATOM   1783  CE2 PHE A 416      19.586  48.811  31.706  1.00 61.91     0.001 A 
+ATOM   1784  CZ  PHE A 416      20.892  48.896  32.179  1.00 62.12     0.000 A 
+ATOM   1785  H   PHE A 416      20.249  43.482  33.197  1.00 57.56     0.163 HD
+ATOM   1786  N   SER A 417      16.359  43.406  32.610  1.00 53.84    -0.344 N 
+ATOM   1787  CA  SER A 417      15.370  42.401  32.274  1.00 51.90     0.200 C 
+ATOM   1788  C   SER A 417      14.140  43.095  31.716  1.00 52.45     0.243 C 
+ATOM   1789  O   SER A 417      14.077  44.321  31.656  1.00 53.86    -0.271 OA
+ATOM   1790  CB  SER A 417      14.975  41.612  33.515  1.00 52.37     0.199 C 
+ATOM   1791  OG  SER A 417      14.165  42.395  34.373  1.00 53.54    -0.398 OA
+ATOM   1792  H   SER A 417      16.038  44.098  33.007  1.00 53.84     0.163 HD
+ATOM   1793  HG  SER A 417      13.956  41.944  35.050  1.00 53.54     0.209 HD
+ATOM   1794  N   ILE A 418      13.152  42.307  31.319  1.00 50.93    -0.346 N 
+ATOM   1795  CA  ILE A 418      11.933  42.859  30.761  1.00 49.65     0.180 C 
+ATOM   1796  C   ILE A 418      11.185  43.620  31.872  1.00 48.56     0.241 C 
+ATOM   1797  O   ILE A 418      10.369  44.501  31.603  1.00 48.69    -0.271 OA
+ATOM   1798  CB  ILE A 418      11.081  41.711  30.145  1.00 49.40     0.013 C 
+ATOM   1799  CG1 ILE A 418      10.021  42.268  29.192  1.00 52.00     0.002 C 
+ATOM   1800  CG2 ILE A 418      10.441  40.896  31.246  1.00 51.57     0.012 C 
+ATOM   1801  CD1 ILE A 418       8.680  42.483  29.829  1.00 52.04     0.005 C 
+ATOM   1802  H   ILE A 418      13.169  41.448  31.365  1.00 50.93     0.163 HD
+ATOM   1803  N   LYS A 419      11.490  43.293  33.121  1.00 46.19    -0.346 N 
+ATOM   1804  CA  LYS A 419      10.863  43.959  34.254  1.00 45.31     0.176 C 
+ATOM   1805  C   LYS A 419      11.485  45.340  34.458  1.00 44.11     0.241 C 
+ATOM   1806  O   LYS A 419      10.880  46.197  35.095  1.00 44.79    -0.271 OA
+ATOM   1807  CB  LYS A 419      11.017  43.131  35.538  1.00 45.38     0.035 C 
+ATOM   1808  CG  LYS A 419      10.186  41.853  35.572  1.00 46.69     0.004 C 
+ATOM   1809  CD  LYS A 419       8.692  42.146  35.618  1.00 48.39     0.027 C 
+ATOM   1810  CE  LYS A 419       7.903  40.879  35.882  1.00 48.70     0.229 C 
+ATOM   1811  NZ  LYS A 419       6.436  41.106  35.882  1.00 50.77    -0.079 N 
+ATOM   1812  H   LYS A 419      12.060  42.685  33.335  1.00 46.19     0.163 HD
+ATOM   1813  HZ1 LYS A 419       6.027  40.406  36.248  1.00 50.77     0.274 HD
+ATOM   1814  HZ2 LYS A 419       6.249  41.838  36.352  1.00 50.77     0.274 HD
+ATOM   1815  HZ3 LYS A 419       6.152  41.211  35.045  1.00 50.77     0.274 HD
+ATOM   1816  N   SER A 420      12.692  45.558  33.940  1.00 41.53    -0.344 N 
+ATOM   1817  CA  SER A 420      13.300  46.873  34.062  1.00 41.40     0.200 C 
+ATOM   1818  C   SER A 420      12.751  47.751  32.910  1.00 41.05     0.243 C 
+ATOM   1819  O   SER A 420      12.824  48.985  32.954  1.00 40.27    -0.271 OA
+ATOM   1820  CB  SER A 420      14.838  46.795  34.051  1.00 40.13     0.199 C 
+ATOM   1821  OG  SER A 420      15.361  46.217  32.875  1.00 42.24    -0.398 OA
+ATOM   1822  H   SER A 420      13.163  44.971  33.524  1.00 41.53     0.163 HD
+ATOM   1823  HG  SER A 420      14.744  45.834  32.452  1.00 42.24     0.209 HD
+ATOM   1824  N   ASP A 421      12.187  47.102  31.890  1.00 40.19    -0.345 N 
+ATOM   1825  CA  ASP A 421      11.565  47.818  30.771  1.00 37.47     0.186 C 
+ATOM   1826  C   ASP A 421      10.219  48.297  31.308  1.00 36.27     0.241 C 
+ATOM   1827  O   ASP A 421       9.739  49.363  30.945  1.00 34.78    -0.271 OA
+ATOM   1828  CB  ASP A 421      11.308  46.892  29.583  1.00 35.84     0.147 C 
+ATOM   1829  CG  ASP A 421      12.499  46.755  28.668  1.00 37.44     0.175 C 
+ATOM   1830  OD1 ASP A 421      13.459  47.547  28.788  1.00 39.09    -0.648 OA
+ATOM   1831  OD2 ASP A 421      12.465  45.854  27.798  1.00 39.75    -0.648 OA
+ATOM   1832  H   ASP A 421      12.153  46.245  31.826  1.00 40.19     0.163 HD
+ATOM   1833  N   VAL A 422       9.618  47.478  32.175  1.00 36.38    -0.346 N 
+ATOM   1834  CA  VAL A 422       8.341  47.801  32.786  1.00 37.14     0.180 C 
+ATOM   1835  C   VAL A 422       8.530  49.043  33.663  1.00 38.44     0.241 C 
+ATOM   1836  O   VAL A 422       7.668  49.912  33.719  1.00 40.91    -0.271 OA
+ATOM   1837  CB  VAL A 422       7.824  46.621  33.627  1.00 37.14     0.009 C 
+ATOM   1838  CG1 VAL A 422       6.565  47.015  34.374  1.00 38.35     0.012 C 
+ATOM   1839  CG2 VAL A 422       7.540  45.451  32.730  1.00 39.67     0.012 C 
+ATOM   1840  H   VAL A 422       9.944  46.721  32.421  1.00 36.38     0.163 HD
+ATOM   1841  N   TRP A 423       9.668  49.127  34.343  1.00 40.47    -0.346 N 
+ATOM   1842  CA  TRP A 423       9.962  50.293  35.174  1.00 39.93     0.181 C 
+ATOM   1843  C   TRP A 423      10.081  51.510  34.253  1.00 39.50     0.241 C 
+ATOM   1844  O   TRP A 423       9.501  52.568  34.522  1.00 40.59    -0.271 OA
+ATOM   1845  CB  TRP A 423      11.278  50.099  35.940  1.00 40.42     0.075 C 
+ATOM   1846  CG  TRP A 423      11.685  51.317  36.739  1.00 41.41    -0.028 A 
+ATOM   1847  CD1 TRP A 423      12.155  52.502  36.246  1.00 39.90     0.096 A 
+ATOM   1848  CD2 TRP A 423      11.580  51.481  38.157  1.00 42.35    -0.002 A 
+ATOM   1849  NE1 TRP A 423      12.341  53.397  37.267  1.00 40.53    -0.365 N 
+ATOM   1850  CE2 TRP A 423      12.001  52.805  38.451  1.00 42.39     0.042 A 
+ATOM   1851  CE3 TRP A 423      11.172  50.648  39.212  1.00 44.56     0.014 A 
+ATOM   1852  CZ2 TRP A 423      12.025  53.312  39.757  1.00 39.01     0.030 A 
+ATOM   1853  CZ3 TRP A 423      11.194  51.155  40.518  1.00 43.44     0.001 A 
+ATOM   1854  CH2 TRP A 423      11.620  52.477  40.773  1.00 42.69     0.002 A 
+ATOM   1855  H   TRP A 423      10.281  48.524  34.338  1.00 40.47     0.163 HD
+ATOM   1856  HE1 TRP A 423      12.626  54.203  37.177  1.00 40.53     0.165 HD
+ATOM   1857  N   ALA A 424      10.829  51.364  33.164  1.00 36.58    -0.346 N 
+ATOM   1858  CA  ALA A 424      10.992  52.468  32.229  1.00 36.04     0.172 C 
+ATOM   1859  C   ALA A 424       9.631  52.900  31.653  1.00 37.30     0.240 C 
+ATOM   1860  O   ALA A 424       9.385  54.094  31.451  1.00 36.26    -0.271 OA
+ATOM   1861  CB  ALA A 424      11.943  52.077  31.116  1.00 32.05     0.042 C 
+ATOM   1862  H   ALA A 424      11.246  50.642  32.951  1.00 36.58     0.163 HD
+ATOM   1863  N   PHE A 425       8.750  51.932  31.394  1.00 37.90    -0.346 N 
+ATOM   1864  CA  PHE A 425       7.416  52.231  30.860  1.00 39.16     0.180 C 
+ATOM   1865  C   PHE A 425       6.642  53.118  31.863  1.00 39.59     0.241 C 
+ATOM   1866  O   PHE A 425       5.953  54.062  31.477  1.00 39.09    -0.271 OA
+ATOM   1867  CB  PHE A 425       6.647  50.929  30.609  1.00 40.33     0.073 C 
+ATOM   1868  CG  PHE A 425       5.265  51.134  30.061  1.00 41.22    -0.056 A 
+ATOM   1869  CD1 PHE A 425       5.074  51.435  28.721  1.00 41.90     0.007 A 
+ATOM   1870  CD2 PHE A 425       4.150  51.033  30.889  1.00 41.20     0.007 A 
+ATOM   1871  CE1 PHE A 425       3.791  51.635  28.205  1.00 39.73     0.001 A 
+ATOM   1872  CE2 PHE A 425       2.869  51.233  30.382  1.00 41.07     0.001 A 
+ATOM   1873  CZ  PHE A 425       2.693  51.534  29.034  1.00 39.35     0.000 A 
+ATOM   1874  H   PHE A 425       8.904  51.095  31.520  1.00 37.90     0.163 HD
+ATOM   1875  N   GLY A 426       6.759  52.820  33.150  1.00 38.44    -0.351 N 
+ATOM   1876  CA  GLY A 426       6.075  53.643  34.132  1.00 39.59     0.225 C 
+ATOM   1877  C   GLY A 426       6.496  55.098  34.000  1.00 40.04     0.236 C 
+ATOM   1878  O   GLY A 426       5.662  55.994  34.098  1.00 41.44    -0.272 OA
+ATOM   1879  H   GLY A 426       7.216  52.165  33.468  1.00 38.44     0.163 HD
+ATOM   1880  N   VAL A 427       7.788  55.335  33.763  1.00 38.85    -0.346 N 
+ATOM   1881  CA  VAL A 427       8.305  56.687  33.627  1.00 36.20     0.180 C 
+ATOM   1882  C   VAL A 427       7.823  57.286  32.321  1.00 37.95     0.241 C 
+ATOM   1883  O   VAL A 427       7.549  58.484  32.248  1.00 37.46    -0.271 OA
+ATOM   1884  CB  VAL A 427       9.845  56.697  33.670  1.00 35.60     0.009 C 
+ATOM   1885  CG1 VAL A 427      10.381  58.116  33.544  1.00 35.28     0.012 C 
+ATOM   1886  CG2 VAL A 427      10.313  56.066  34.951  1.00 32.07     0.012 C 
+ATOM   1887  H   VAL A 427       8.381  54.718  33.678  1.00 38.85     0.163 HD
+ATOM   1888  N   LEU A 428       7.710  56.447  31.290  1.00 39.51    -0.346 N 
+ATOM   1889  CA  LEU A 428       7.229  56.891  29.981  1.00 36.86     0.177 C 
+ATOM   1890  C   LEU A 428       5.777  57.356  30.135  1.00 36.72     0.241 C 
+ATOM   1891  O   LEU A 428       5.360  58.348  29.521  1.00 36.08    -0.271 OA
+ATOM   1892  CB  LEU A 428       7.336  55.751  28.962  1.00 36.16     0.038 C 
+ATOM   1893  CG  LEU A 428       6.815  55.984  27.536  1.00 38.33    -0.020 C 
+ATOM   1894  CD1 LEU A 428       7.151  57.372  27.062  1.00 40.99     0.009 C 
+ATOM   1895  CD2 LEU A 428       7.416  54.950  26.599  1.00 36.03     0.009 C 
+ATOM   1896  H   LEU A 428       7.908  55.611  31.329  1.00 39.51     0.163 HD
+ATOM   1897  N   LEU A 429       5.011  56.644  30.959  1.00 35.68    -0.346 N 
+ATOM   1898  CA  LEU A 429       3.624  57.028  31.228  1.00 37.64     0.177 C 
+ATOM   1899  C   LEU A 429       3.593  58.406  31.876  1.00 37.33     0.241 C 
+ATOM   1900  O   LEU A 429       2.754  59.250  31.546  1.00 36.64    -0.271 OA
+ATOM   1901  CB  LEU A 429       2.949  56.054  32.183  1.00 38.67     0.038 C 
+ATOM   1902  CG  LEU A 429       2.264  54.837  31.597  1.00 43.13    -0.020 C 
+ATOM   1903  CD1 LEU A 429       1.613  54.050  32.734  1.00 43.28     0.009 C 
+ATOM   1904  CD2 LEU A 429       1.217  55.288  30.570  1.00 42.54     0.009 C 
+ATOM   1905  H   LEU A 429       5.273  55.937  31.372  1.00 35.68     0.163 HD
+ATOM   1906  N   TRP A 430       4.508  58.631  32.812  1.00 35.26    -0.346 N 
+ATOM   1907  CA  TRP A 430       4.562  59.919  33.476  1.00 36.47     0.181 C 
+ATOM   1908  C   TRP A 430       4.865  61.017  32.440  1.00 35.78     0.241 C 
+ATOM   1909  O   TRP A 430       4.291  62.103  32.490  1.00 37.97    -0.271 OA
+ATOM   1910  CB  TRP A 430       5.630  59.893  34.568  1.00 35.51     0.075 C 
+ATOM   1911  CG  TRP A 430       5.591  61.047  35.484  1.00 35.55    -0.028 A 
+ATOM   1912  CD1 TRP A 430       4.905  61.138  36.668  1.00 35.87     0.096 A 
+ATOM   1913  CD2 TRP A 430       6.254  62.306  35.311  1.00 36.46    -0.002 A 
+ATOM   1914  NE1 TRP A 430       5.109  62.372  37.243  1.00 35.04    -0.365 N 
+ATOM   1915  CE2 TRP A 430       5.937  63.106  36.428  1.00 37.25     0.042 A 
+ATOM   1916  CE3 TRP A 430       7.094  62.831  34.318  1.00 37.29     0.014 A 
+ATOM   1917  CZ2 TRP A 430       6.423  64.404  36.578  1.00 38.33     0.030 A 
+ATOM   1918  CZ3 TRP A 430       7.575  64.127  34.466  1.00 36.38     0.001 A 
+ATOM   1919  CH2 TRP A 430       7.241  64.895  35.588  1.00 37.46     0.002 A 
+ATOM   1920  H   TRP A 430       5.096  58.060  33.072  1.00 35.26     0.163 HD
+ATOM   1921  HE1 TRP A 430       4.774  62.639  37.989  1.00 35.04     0.165 HD
+ATOM   1922  N   GLU A 431       5.764  60.731  31.504  1.00 34.84    -0.346 N 
+ATOM   1923  CA  GLU A 431       6.120  61.698  30.464  1.00 35.75     0.177 C 
+ATOM   1924  C   GLU A 431       4.889  62.085  29.638  1.00 36.60     0.241 C 
+ATOM   1925  O   GLU A 431       4.680  63.253  29.305  1.00 36.79    -0.271 OA
+ATOM   1926  CB  GLU A 431       7.161  61.118  29.498  1.00 34.64     0.045 C 
+ATOM   1927  CG  GLU A 431       8.510  60.741  30.100  1.00 35.33     0.116 C 
+ATOM   1928  CD  GLU A 431       9.531  60.376  29.014  1.00 36.63     0.172 C 
+ATOM   1929  OE1 GLU A 431      10.107  61.293  28.404  1.00 33.94    -0.648 OA
+ATOM   1930  OE2 GLU A 431       9.747  59.171  28.751  1.00 36.56    -0.648 OA
+ATOM   1931  H   GLU A 431       6.182  59.981  31.451  1.00 34.84     0.163 HD
+ATOM   1932  N   ILE A 432       4.095  61.085  29.281  1.00 36.74    -0.346 N 
+ATOM   1933  CA  ILE A 432       2.898  61.311  28.497  1.00 35.23     0.180 C 
+ATOM   1934  C   ILE A 432       1.847  62.084  29.294  1.00 36.59     0.241 C 
+ATOM   1935  O   ILE A 432       1.254  63.031  28.776  1.00 36.28    -0.271 OA
+ATOM   1936  CB  ILE A 432       2.315  59.970  27.996  1.00 35.07     0.013 C 
+ATOM   1937  CG1 ILE A 432       3.257  59.378  26.931  1.00 33.42     0.002 C 
+ATOM   1938  CG2 ILE A 432       0.901  60.172  27.423  1.00 32.75     0.012 C 
+ATOM   1939  CD1 ILE A 432       2.924  57.954  26.532  1.00 32.19     0.005 C 
+ATOM   1940  H   ILE A 432       4.236  60.262  29.486  1.00 36.74     0.163 HD
+ATOM   1941  N   ALA A 433       1.633  61.695  30.548  1.00 36.43    -0.346 N 
+ATOM   1942  CA  ALA A 433       0.645  62.364  31.392  1.00 38.31     0.172 C 
+ATOM   1943  C   ALA A 433       0.958  63.841  31.617  1.00 41.37     0.240 C 
+ATOM   1944  O   ALA A 433       0.043  64.637  31.852  1.00 43.03    -0.271 OA
+ATOM   1945  CB  ALA A 433       0.529  61.651  32.734  1.00 37.04     0.042 C 
+ATOM   1946  H   ALA A 433       2.049  61.046  30.930  1.00 36.43     0.163 HD
+ATOM   1947  N   THR A 434       2.239  64.209  31.535  1.00 41.35    -0.344 N 
+ATOM   1948  CA  THR A 434       2.662  65.597  31.752  1.00 39.98     0.205 C 
+ATOM   1949  C   THR A 434       2.975  66.325  30.452  1.00 40.81     0.243 C 
+ATOM   1950  O   THR A 434       3.501  67.434  30.471  1.00 39.19    -0.271 OA
+ATOM   1951  CB  THR A 434       3.938  65.654  32.603  1.00 42.10     0.146 C 
+ATOM   1952  OG1 THR A 434       5.001  64.990  31.897  1.00 41.71    -0.393 OA
+ATOM   1953  CG2 THR A 434       3.711  64.983  33.962  1.00 40.63     0.042 C 
+ATOM   1954  H   THR A 434       2.882  63.667  31.354  1.00 41.35     0.163 HD
+ATOM   1955  HG1 THR A 434       4.919  64.159  31.985  1.00 41.71     0.210 HD
+ATOM   1956  N   TYR A 435       2.672  65.693  29.323  1.00 40.33    -0.346 N 
+ATOM   1957  CA  TYR A 435       2.947  66.294  28.034  1.00 38.29     0.180 C 
+ATOM   1958  C   TYR A 435       4.433  66.566  27.832  1.00 38.44     0.241 C 
+ATOM   1959  O   TYR A 435       4.825  67.601  27.301  1.00 37.35    -0.271 OA
+ATOM   1960  CB  TYR A 435       2.133  67.578  27.864  1.00 39.70     0.073 C 
+ATOM   1961  CG  TYR A 435       0.651  67.338  27.620  1.00 42.49    -0.056 A 
+ATOM   1962  CD1 TYR A 435       0.158  67.116  26.330  1.00 44.25     0.010 A 
+ATOM   1963  CD2 TYR A 435      -0.257  67.326  28.674  1.00 42.42     0.010 A 
+ATOM   1964  CE1 TYR A 435      -1.200  66.892  26.101  1.00 43.34     0.037 A 
+ATOM   1965  CE2 TYR A 435      -1.620  67.105  28.454  1.00 42.77     0.037 A 
+ATOM   1966  CZ  TYR A 435      -2.081  66.889  27.167  1.00 44.31     0.065 A 
+ATOM   1967  OH  TYR A 435      -3.422  66.671  26.946  1.00 45.04    -0.361 OA
+ATOM   1968  H   TYR A 435       2.307  64.915  29.286  1.00 40.33     0.163 HD
+ATOM   1969  HH  TYR A 435      -3.539  66.423  26.152  1.00 45.04     0.217 HD
+ATOM   1970  N   GLY A 436       5.271  65.636  28.270  1.00 38.01    -0.351 N 
+ATOM   1971  CA  GLY A 436       6.696  65.810  28.046  1.00 38.62     0.225 C 
+ATOM   1972  C   GLY A 436       7.600  66.509  29.040  1.00 38.24     0.236 C 
+ATOM   1973  O   GLY A 436       8.638  67.026  28.644  1.00 37.14    -0.272 OA
+ATOM   1974  H   GLY A 436       5.044  64.919  28.686  1.00 38.01     0.163 HD
+ATOM   1975  N   MET A 437       7.222  66.546  30.312  1.00 41.30    -0.346 N 
+ATOM   1976  CA  MET A 437       8.084  67.159  31.329  1.00 42.46     0.177 C 
+ATOM   1977  C   MET A 437       9.212  66.162  31.607  1.00 40.73     0.241 C 
+ATOM   1978  O   MET A 437       9.074  64.973  31.300  1.00 37.46    -0.271 OA
+ATOM   1979  CB  MET A 437       7.338  67.379  32.649  1.00 43.77     0.045 C 
+ATOM   1980  CG  MET A 437       6.185  68.362  32.614  1.00 52.60     0.076 C 
+ATOM   1981  SD  MET A 437       5.485  68.657  34.277  1.00 60.75    -0.173 SA
+ATOM   1982  CE  MET A 437       5.637  70.423  34.376  1.00 59.79     0.089 C 
+ATOM   1983  H   MET A 437       6.481  66.227  30.609  1.00 41.30     0.163 HD
+ATOM   1984  N   SER A 438      10.312  66.648  32.180  1.00 39.45    -0.344 N 
+ATOM   1985  CA  SER A 438      11.445  65.794  32.546  1.00 41.47     0.200 C 
+ATOM   1986  C   SER A 438      11.137  65.111  33.870  1.00 40.07     0.245 C 
+ATOM   1987  O   SER A 438      10.634  65.737  34.798  1.00 41.16    -0.271 OA
+ATOM   1988  CB  SER A 438      12.727  66.616  32.703  1.00 41.11     0.199 C 
+ATOM   1989  OG  SER A 438      13.177  67.069  31.445  1.00 44.63    -0.398 OA
+ATOM   1990  H   SER A 438      10.424  67.480  32.368  1.00 39.45     0.163 HD
+ATOM   1991  HG  SER A 438      13.879  67.519  31.544  1.00 44.63     0.209 HD
+ATOM   1992  N   PRO A 439      11.454  63.817  33.982  1.00 40.82    -0.337 N 
+ATOM   1993  CA  PRO A 439      11.199  63.051  35.212  1.00 42.04     0.179 C 
+ATOM   1994  C   PRO A 439      11.938  63.636  36.429  1.00 42.13     0.241 C 
+ATOM   1995  O   PRO A 439      12.992  64.239  36.280  1.00 39.29    -0.271 OA
+ATOM   1996  CB  PRO A 439      11.718  61.654  34.861  1.00 40.10     0.037 C 
+ATOM   1997  CG  PRO A 439      11.694  61.617  33.396  1.00 40.98     0.022 C 
+ATOM   1998  CD  PRO A 439      12.151  62.985  32.997  1.00 40.18     0.127 C 
+ATOM   1999  N   TYR A 440      11.393  63.416  37.621  1.00 43.13    -0.346 N 
+ATOM   2000  CA  TYR A 440      11.990  63.921  38.862  1.00 44.83     0.181 C 
+ATOM   2001  C   TYR A 440      12.502  65.332  38.626  1.00 44.39     0.243 C 
+ATOM   2002  O   TYR A 440      13.697  65.622  38.786  1.00 43.32    -0.271 OA
+ATOM   2003  CB  TYR A 440      13.141  63.015  39.335  1.00 44.49     0.073 C 
+ATOM   2004  CG  TYR A 440      12.770  61.551  39.422  1.00 45.72    -0.056 A 
+ATOM   2005  CD1 TYR A 440      12.941  60.700  38.323  1.00 45.46     0.010 A 
+ATOM   2006  CD2 TYR A 440      12.188  61.023  40.581  1.00 44.56     0.010 A 
+ATOM   2007  CE1 TYR A 440      12.541  59.370  38.376  1.00 44.53     0.037 A 
+ATOM   2008  CE2 TYR A 440      11.782  59.693  40.640  1.00 45.33     0.037 A 
+ATOM   2009  CZ  TYR A 440      11.963  58.871  39.527  1.00 45.56     0.065 A 
+ATOM   2010  OH  TYR A 440      11.563  57.555  39.560  1.00 43.65    -0.361 OA
+ATOM   2011  H   TYR A 440      10.667  62.970  37.737  1.00 43.13     0.163 HD
+ATOM   2012  HH  TYR A 440      12.056  57.099  39.055  1.00 43.65     0.217 HD
+ATOM   2013  N   PRO A 441      11.590  66.237  38.241  1.00 44.90    -0.337 N 
+ATOM   2014  CA  PRO A 441      11.988  67.622  37.979  1.00 45.62     0.179 C 
+ATOM   2015  C   PRO A 441      12.685  68.274  39.172  1.00 46.82     0.241 C 
+ATOM   2016  O   PRO A 441      12.203  68.196  40.302  1.00 46.72    -0.271 OA
+ATOM   2017  CB  PRO A 441      10.660  68.294  37.609  1.00 44.67     0.037 C 
+ATOM   2018  CG  PRO A 441       9.647  67.503  38.357  1.00 43.12     0.022 C 
+ATOM   2019  CD  PRO A 441      10.127  66.082  38.224  1.00 42.18     0.127 C 
+ATOM   2020  N   GLY A 442      13.835  68.889  38.917  1.00 47.56    -0.351 N 
+ATOM   2021  CA  GLY A 442      14.572  69.559  39.971  1.00 48.83     0.225 C 
+ATOM   2022  C   GLY A 442      15.542  68.711  40.773  1.00 50.23     0.236 C 
+ATOM   2023  O   GLY A 442      16.557  69.209  41.250  1.00 50.97    -0.272 OA
+ATOM   2024  H   GLY A 442      14.202  68.928  38.140  1.00 47.56     0.163 HD
+ATOM   2025  N   ILE A 443      15.246  67.430  40.917  1.00 50.76    -0.346 N 
+ATOM   2026  CA  ILE A 443      16.095  66.540  41.697  1.00 53.20     0.180 C 
+ATOM   2027  C   ILE A 443      17.368  66.145  40.951  1.00 55.13     0.241 C 
+ATOM   2028  O   ILE A 443      17.324  65.806  39.769  1.00 53.18    -0.271 OA
+ATOM   2029  CB  ILE A 443      15.309  65.283  42.081  1.00 54.32     0.013 C 
+ATOM   2030  CG1 ILE A 443      13.948  65.700  42.651  1.00 54.14     0.002 C 
+ATOM   2031  CG2 ILE A 443      16.092  64.456  43.088  1.00 55.25     0.012 C 
+ATOM   2032  CD1 ILE A 443      13.029  64.548  42.994  1.00 57.44     0.005 C 
+ATOM   2033  H   ILE A 443      14.555  67.053  40.570  1.00 50.76     0.163 HD
+ATOM   2034  N   ASP A 444      18.514  66.191  41.626  1.00 58.05    -0.345 N 
+ATOM   2035  CA  ASP A 444      19.754  65.818  40.946  1.00 61.07     0.186 C 
+ATOM   2036  C   ASP A 444      19.940  64.302  40.891  1.00 60.64     0.241 C 
+ATOM   2037  O   ASP A 444      19.597  63.576  41.829  1.00 60.56    -0.271 OA
+ATOM   2038  CB  ASP A 444      20.970  66.479  41.605  1.00 64.25     0.147 C 
+ATOM   2039  CG  ASP A 444      21.098  66.136  43.068  1.00 67.47     0.175 C 
+ATOM   2040  OD1 ASP A 444      20.158  66.450  43.826  1.00 71.05    -0.648 OA
+ATOM   2041  OD2 ASP A 444      22.133  65.555  43.462  1.00 69.11    -0.648 OA
+ATOM   2042  H   ASP A 444      18.597  66.426  42.449  1.00 58.05     0.163 HD
+ATOM   2043  N   LEU A 445      20.476  63.843  39.767  1.00 60.44    -0.346 N 
+ATOM   2044  CA  LEU A 445      20.708  62.431  39.509  1.00 60.32     0.177 C 
+ATOM   2045  C   LEU A 445      21.303  61.642  40.672  1.00 60.07     0.241 C 
+ATOM   2046  O   LEU A 445      20.819  60.561  41.004  1.00 60.21    -0.271 OA
+ATOM   2047  CB  LEU A 445      21.611  62.287  38.284  1.00 61.54     0.038 C 
+ATOM   2048  CG  LEU A 445      21.148  63.063  37.049  1.00 62.90    -0.020 C 
+ATOM   2049  CD1 LEU A 445      22.165  62.935  35.918  1.00 61.77     0.009 C 
+ATOM   2050  CD2 LEU A 445      19.793  62.535  36.624  1.00 64.08     0.009 C 
+ATOM   2051  H   LEU A 445      20.720  64.355  39.120  1.00 60.44     0.163 HD
+ATOM   2052  N   SER A 446      22.350  62.178  41.289  1.00 59.46    -0.344 N 
+ATOM   2053  CA  SER A 446      23.023  61.509  42.398  1.00 58.00     0.200 C 
+ATOM   2054  C   SER A 446      22.140  61.089  43.585  1.00 56.55     0.243 C 
+ATOM   2055  O   SER A 446      22.512  60.203  44.357  1.00 54.79    -0.271 OA
+ATOM   2056  CB  SER A 446      24.186  62.380  42.884  1.00 59.08     0.199 C 
+ATOM   2057  OG  SER A 446      23.794  63.735  43.008  1.00 63.65    -0.398 OA
+ATOM   2058  H   SER A 446      22.691  62.939  41.078  1.00 59.46     0.163 HD
+ATOM   2059  HG  SER A 446      22.977  63.774  43.200  1.00 63.65     0.209 HD
+ATOM   2060  N   GLN A 447      20.969  61.694  43.737  1.00 54.81    -0.346 N 
+ATOM   2061  CA  GLN A 447      20.106  61.307  44.848  1.00 54.40     0.177 C 
+ATOM   2062  C   GLN A 447      18.866  60.500  44.428  1.00 53.92     0.241 C 
+ATOM   2063  O   GLN A 447      18.041  60.125  45.265  1.00 54.14    -0.271 OA
+ATOM   2064  CB  GLN A 447      19.687  62.549  45.640  1.00 53.70     0.044 C 
+ATOM   2065  CG  GLN A 447      20.868  63.328  46.212  1.00 54.38     0.105 C 
+ATOM   2066  CD  GLN A 447      20.437  64.505  47.069  1.00 55.27     0.215 C 
+ATOM   2067  OE1 GLN A 447      19.881  64.323  48.155  1.00 53.95    -0.274 OA
+ATOM   2068  NE2 GLN A 447      20.688  65.724  46.580  1.00 54.41    -0.370 N 
+ATOM   2069  H   GLN A 447      20.661  62.313  43.226  1.00 54.81     0.163 HD
+ATOM   2070 1HE2 GLN A 447      21.078  65.810  45.818  1.00 54.41     0.159 HD
+ATOM   2071 2HE2 GLN A 447      20.460  66.422  47.027  1.00 54.41     0.159 HD
+ATOM   2072  N   VAL A 448      18.737  60.224  43.135  1.00 53.88    -0.346 N 
+ATOM   2073  CA  VAL A 448      17.596  59.467  42.652  1.00 52.68     0.180 C 
+ATOM   2074  C   VAL A 448      17.519  58.065  43.247  1.00 54.12     0.241 C 
+ATOM   2075  O   VAL A 448      16.452  57.659  43.718  1.00 53.62    -0.271 OA
+ATOM   2076  CB  VAL A 448      17.588  59.385  41.116  1.00 51.56     0.009 C 
+ATOM   2077  CG1 VAL A 448      16.552  58.377  40.644  1.00 50.85     0.012 C 
+ATOM   2078  CG2 VAL A 448      17.268  60.752  40.539  1.00 50.78     0.012 C 
+ATOM   2079  H   VAL A 448      19.296  60.465  42.527  1.00 53.88     0.163 HD
+ATOM   2080  N   TYR A 449      18.630  57.328  43.247  1.00 54.52    -0.346 N 
+ATOM   2081  CA  TYR A 449      18.616  55.973  43.799  1.00 56.34     0.180 C 
+ATOM   2082  C   TYR A 449      18.268  55.979  45.284  1.00 56.92     0.241 C 
+ATOM   2083  O   TYR A 449      17.363  55.263  45.714  1.00 58.78    -0.271 OA
+ATOM   2084  CB  TYR A 449      19.960  55.271  43.605  1.00 57.12     0.073 C 
+ATOM   2085  CG  TYR A 449      19.891  53.789  43.927  1.00 58.74    -0.056 A 
+ATOM   2086  CD1 TYR A 449      19.597  52.849  42.934  1.00 58.38     0.010 A 
+ATOM   2087  CD2 TYR A 449      20.075  53.329  45.231  1.00 59.01     0.010 A 
+ATOM   2088  CE1 TYR A 449      19.488  51.495  43.236  1.00 58.88     0.037 A 
+ATOM   2089  CE2 TYR A 449      19.961  51.976  45.544  1.00 59.44     0.037 A 
+ATOM   2090  CZ  TYR A 449      19.670  51.066  44.545  1.00 60.73     0.065 A 
+ATOM   2091  OH  TYR A 449      19.540  49.728  44.856  1.00 63.18    -0.361 OA
+ATOM   2092  H   TYR A 449      19.389  57.588  42.938  1.00 54.52     0.163 HD
+ATOM   2093  HH  TYR A 449      18.748  49.569  45.086  1.00 63.18     0.217 HD
+ATOM   2094  N   GLU A 450      18.989  56.776  46.070  1.00 56.42    -0.345 N 
+ATOM   2095  CA  GLU A 450      18.719  56.863  47.502  1.00 55.14     0.188 C 
+ATOM   2096  C   GLU A 450      17.241  57.173  47.741  1.00 53.89     0.242 C 
+ATOM   2097  O   GLU A 450      16.585  56.523  48.560  1.00 54.02    -0.271 OA
+ATOM   2098  CB  GLU A 450      19.596  57.949  48.138  1.00 56.08     0.024 C 
+ATOM   2099  H   GLU A 450      19.636  57.272  45.795  1.00 56.42     0.163 HD
+ATOM   2100  N   LEU A 451      16.719  58.173  47.034  1.00 52.71    -0.346 N 
+ATOM   2101  CA  LEU A 451      15.312  58.537  47.177  1.00 52.37     0.177 C 
+ATOM   2102  C   LEU A 451      14.392  57.347  46.904  1.00 52.70     0.241 C 
+ATOM   2103  O   LEU A 451      13.449  57.095  47.662  1.00 52.58    -0.271 OA
+ATOM   2104  CB  LEU A 451      14.957  59.695  46.237  1.00 50.99     0.038 C 
+ATOM   2105  CG  LEU A 451      15.366  61.083  46.740  1.00 49.50    -0.020 C 
+ATOM   2106  CD1 LEU A 451      15.087  62.153  45.694  1.00 49.15     0.009 C 
+ATOM   2107  CD2 LEU A 451      14.590  61.378  48.010  1.00 47.32     0.009 C 
+ATOM   2108  H   LEU A 451      17.159  58.650  46.470  1.00 52.71     0.163 HD
+ATOM   2109  N   LEU A 452      14.673  56.617  45.825  1.00 52.26    -0.346 N 
+ATOM   2110  CA  LEU A 452      13.873  55.456  45.443  1.00 53.06     0.177 C 
+ATOM   2111  C   LEU A 452      13.933  54.375  46.503  1.00 54.64     0.241 C 
+ATOM   2112  O   LEU A 452      12.932  53.712  46.768  1.00 55.90    -0.271 OA
+ATOM   2113  CB  LEU A 452      14.352  54.889  44.101  1.00 50.15     0.038 C 
+ATOM   2114  CG  LEU A 452      14.150  55.821  42.901  1.00 49.97    -0.020 C 
+ATOM   2115  CD1 LEU A 452      14.976  55.324  41.716  1.00 47.99     0.009 C 
+ATOM   2116  CD2 LEU A 452      12.662  55.907  42.552  1.00 45.85     0.009 C 
+ATOM   2117  H   LEU A 452      15.331  56.781  45.296  1.00 52.26     0.163 HD
+ATOM   2118  N   GLU A 453      15.106  54.191  47.106  1.00 57.01    -0.346 N 
+ATOM   2119  CA  GLU A 453      15.274  53.190  48.158  1.00 59.30     0.177 C 
+ATOM   2120  C   GLU A 453      14.431  53.572  49.376  1.00 59.30     0.241 C 
+ATOM   2121  O   GLU A 453      13.914  52.708  50.081  1.00 59.60    -0.271 OA
+ATOM   2122  CB  GLU A 453      16.736  53.097  48.580  1.00 62.99     0.045 C 
+ATOM   2123  CG  GLU A 453      17.299  51.689  48.544  1.00 69.51     0.116 C 
+ATOM   2124  CD  GLU A 453      18.553  51.528  49.391  1.00 73.56     0.172 C 
+ATOM   2125  OE1 GLU A 453      19.411  52.447  49.404  1.00 76.07    -0.648 OA
+ATOM   2126  OE2 GLU A 453      18.685  50.468  50.039  1.00 75.71    -0.648 OA
+ATOM   2127  H   GLU A 453      15.818  54.636  46.920  1.00 57.01     0.163 HD
+ATOM   2128  N   LYS A 454      14.309  54.873  49.626  1.00 59.92    -0.346 N 
+ATOM   2129  CA  LYS A 454      13.524  55.370  50.753  1.00 60.38     0.176 C 
+ATOM   2130  C   LYS A 454      12.045  55.427  50.375  1.00 60.54     0.241 C 
+ATOM   2131  O   LYS A 454      11.237  56.051  51.066  1.00 60.53    -0.271 OA
+ATOM   2132  CB  LYS A 454      14.004  56.765  51.163  1.00 62.97     0.035 C 
+ATOM   2133  CG  LYS A 454      15.470  56.830  51.586  1.00 65.77     0.004 C 
+ATOM   2134  CD  LYS A 454      15.706  56.128  52.917  1.00 67.86     0.027 C 
+ATOM   2135  CE  LYS A 454      17.190  56.033  53.236  1.00 68.95     0.229 C 
+ATOM   2136  NZ  LYS A 454      17.868  57.354  53.095  1.00 67.98    -0.079 N 
+ATOM   2137  H   LYS A 454      14.676  55.489  49.151  1.00 59.92     0.163 HD
+ATOM   2138  HZ1 LYS A 454      18.517  57.421  53.700  1.00 67.98     0.274 HD
+ATOM   2139  HZ2 LYS A 454      18.216  57.424  52.279  1.00 67.98     0.274 HD
+ATOM   2140  HZ3 LYS A 454      17.276  58.007  53.222  1.00 67.98     0.274 HD
+ATOM   2141  N   ASP A 455      11.705  54.783  49.261  1.00 59.64    -0.346 N 
+ATOM   2142  CA  ASP A 455      10.333  54.711  48.769  1.00 58.89     0.186 C 
+ATOM   2143  C   ASP A 455       9.737  55.975  48.163  1.00 56.90     0.241 C 
+ATOM   2144  O   ASP A 455       8.517  56.127  48.106  1.00 57.32    -0.271 OA
+ATOM   2145  CB  ASP A 455       9.418  54.184  49.873  1.00 61.95     0.147 C 
+ATOM   2146  CG  ASP A 455       9.834  52.809  50.349  1.00 66.60     0.175 C 
+ATOM   2147  OD1 ASP A 455       9.924  51.890  49.504  1.00 68.21    -0.648 OA
+ATOM   2148  OD2 ASP A 455      10.082  52.643  51.564  1.00 71.39    -0.648 OA
+ATOM   2149  H   ASP A 455      12.273  54.371  48.764  1.00 59.64     0.163 HD
+ATOM   2150  N   TYR A 456      10.588  56.882  47.704  1.00 54.28    -0.346 N 
+ATOM   2151  CA  TYR A 456      10.097  58.091  47.067  1.00 52.24     0.180 C 
+ATOM   2152  C   TYR A 456       9.699  57.759  45.625  1.00 52.34     0.241 C 
+ATOM   2153  O   TYR A 456      10.394  57.011  44.931  1.00 51.44    -0.271 OA
+ATOM   2154  CB  TYR A 456      11.176  59.167  47.018  1.00 49.68     0.073 C 
+ATOM   2155  CG  TYR A 456      10.705  60.411  46.301  1.00 47.77    -0.056 A 
+ATOM   2156  CD1 TYR A 456       9.916  61.354  46.953  1.00 47.38     0.010 A 
+ATOM   2157  CD2 TYR A 456      11.003  60.620  44.961  1.00 46.45     0.010 A 
+ATOM   2158  CE1 TYR A 456       9.429  62.470  46.288  1.00 47.29     0.037 A 
+ATOM   2159  CE2 TYR A 456      10.523  61.745  44.281  1.00 48.27     0.037 A 
+ATOM   2160  CZ  TYR A 456       9.734  62.664  44.956  1.00 48.37     0.065 A 
+ATOM   2161  OH  TYR A 456       9.235  63.771  44.305  1.00 49.23    -0.361 OA
+ATOM   2162  H   TYR A 456      11.444  56.817  47.751  1.00 54.28     0.163 HD
+ATOM   2163  HH  TYR A 456       9.496  63.768  43.506  1.00 49.23     0.217 HD
+ATOM   2164  N   ARG A 457       8.591  58.332  45.173  1.00 51.05    -0.346 N 
+ATOM   2165  CA  ARG A 457       8.119  58.116  43.809  1.00 50.19     0.176 C 
+ATOM   2166  C   ARG A 457       7.483  59.402  43.290  1.00 50.55     0.241 C 
+ATOM   2167  O   ARG A 457       6.926  60.180  44.069  1.00 49.96    -0.271 OA
+ATOM   2168  CB  ARG A 457       7.081  56.993  43.782  1.00 49.90     0.036 C 
+ATOM   2169  CG  ARG A 457       7.613  55.626  44.180  1.00 50.60     0.023 C 
+ATOM   2170  CD  ARG A 457       8.615  55.088  43.175  1.00 49.23     0.138 C 
+ATOM   2171  NE  ARG A 457       8.944  53.691  43.460  1.00 50.56    -0.227 N 
+ATOM   2172  CZ  ARG A 457       9.746  53.283  44.441  1.00 49.35     0.665 C 
+ATOM   2173  NH1 ARG A 457      10.318  54.162  45.251  1.00 48.67    -0.235 N 
+ATOM   2174  NH2 ARG A 457       9.973  51.987  44.615  1.00 48.72    -0.235 N 
+ATOM   2175  H   ARG A 457       8.094  58.853  45.643  1.00 51.05     0.163 HD
+ATOM   2176  HE  ARG A 457       8.593  53.089  42.956  1.00 50.56     0.177 HD
+ATOM   2177 HH11 ARG A 457      10.172  55.003  45.145  1.00 48.67     0.174 HD
+ATOM   2178 HH12 ARG A 457      10.835  53.892  45.883  1.00 48.67     0.174 HD
+ATOM   2179 HH21 ARG A 457       9.602  51.412  44.094  1.00 48.72     0.174 HD
+ATOM   2180 HH22 ARG A 457      10.491  51.722  45.248  1.00 48.72     0.174 HD
+ATOM   2181  N   MET A 458       7.557  59.639  41.983  1.00 50.41    -0.346 N 
+ATOM   2182  CA  MET A 458       6.945  60.841  41.433  1.00 50.66     0.177 C 
+ATOM   2183  C   MET A 458       5.470  60.850  41.795  1.00 51.19     0.241 C 
+ATOM   2184  O   MET A 458       4.850  59.800  41.932  1.00 50.97    -0.271 OA
+ATOM   2185  CB  MET A 458       7.126  60.894  39.923  1.00 49.95     0.045 C 
+ATOM   2186  CG  MET A 458       8.557  61.173  39.515  1.00 50.97     0.076 C 
+ATOM   2187  SD  MET A 458       8.734  61.546  37.772  1.00 50.50    -0.173 SA
+ATOM   2188  CE  MET A 458       8.916  59.882  37.100  1.00 49.31     0.089 C 
+ATOM   2189  H   MET A 458       7.947  59.129  41.411  1.00 50.41     0.163 HD
+ATOM   2190  N   GLU A 459       4.907  62.035  41.968  1.00 53.64    -0.346 N 
+ATOM   2191  CA  GLU A 459       3.503  62.138  42.348  1.00 57.44     0.177 C 
+ATOM   2192  C   GLU A 459       2.584  62.180  41.138  1.00 57.25     0.241 C 
+ATOM   2193  O   GLU A 459       3.005  62.568  40.051  1.00 57.31    -0.271 OA
+ATOM   2194  CB  GLU A 459       3.282  63.389  43.215  1.00 60.19     0.045 C 
+ATOM   2195  CG  GLU A 459       1.906  63.454  43.887  1.00 64.63     0.116 C 
+ATOM   2196  CD  GLU A 459       1.476  62.124  44.524  1.00 67.55     0.172 C 
+ATOM   2197  OE1 GLU A 459       2.252  61.541  45.322  1.00 69.53    -0.648 OA
+ATOM   2198  OE2 GLU A 459       0.349  61.664  44.227  1.00 67.61    -0.648 OA
+ATOM   2199  H   GLU A 459       5.313  62.787  41.872  1.00 53.64     0.163 HD
+ATOM   2200  N   ARG A 460       1.333  61.775  41.334  1.00 57.66    -0.346 N 
+ATOM   2201  CA  ARG A 460       0.348  61.780  40.257  1.00 58.46     0.176 C 
+ATOM   2202  C   ARG A 460       0.365  63.132  39.563  1.00 58.08     0.243 C 
+ATOM   2203  O   ARG A 460       0.213  64.164  40.199  1.00 58.91    -0.271 OA
+ATOM   2204  CB  ARG A 460      -1.053  61.506  40.808  1.00 59.56     0.036 C 
+ATOM   2205  CG  ARG A 460      -2.121  61.333  39.735  1.00 63.06     0.023 C 
+ATOM   2206  CD  ARG A 460      -3.475  60.970  40.339  1.00 64.28     0.138 C 
+ATOM   2207  NE  ARG A 460      -4.001  62.061  41.152  1.00 67.37    -0.227 N 
+ATOM   2208  CZ  ARG A 460      -4.537  63.173  40.657  1.00 67.68     0.665 C 
+ATOM   2209  NH1 ARG A 460      -4.629  63.336  39.343  1.00 67.20    -0.235 N 
+ATOM   2210  NH2 ARG A 460      -4.954  64.135  41.473  1.00 66.43    -0.235 N 
+ATOM   2211  H   ARG A 460       1.033  61.492  42.088  1.00 57.66     0.163 HD
+ATOM   2212  HE  ARG A 460      -3.962  61.980  42.007  1.00 67.37     0.177 HD
+ATOM   2213 HH11 ARG A 460      -4.342  62.723  38.813  1.00 67.20     0.174 HD
+ATOM   2214 HH12 ARG A 460      -4.975  64.055  39.022  1.00 67.20     0.174 HD
+ATOM   2215 HH21 ARG A 460      -4.878  64.040  42.324  1.00 66.43     0.174 HD
+ATOM   2216 HH22 ARG A 460      -5.300  64.853  41.150  1.00 66.43     0.174 HD
+ATOM   2217  N   PRO A 461       0.575  63.143  38.246  1.00 58.09    -0.337 N 
+ATOM   2218  CA  PRO A 461       0.601  64.416  37.528  1.00 59.87     0.179 C 
+ATOM   2219  C   PRO A 461      -0.769  65.080  37.562  1.00 62.03     0.241 C 
+ATOM   2220  O   PRO A 461      -1.778  64.423  37.830  1.00 61.03    -0.271 OA
+ATOM   2221  CB  PRO A 461       1.003  64.006  36.114  1.00 58.18     0.037 C 
+ATOM   2222  CG  PRO A 461       1.803  62.756  36.340  1.00 56.68     0.022 C 
+ATOM   2223  CD  PRO A 461       0.986  62.037  37.369  1.00 56.50     0.127 C 
+ATOM   2224  N   GLU A 462      -0.804  66.380  37.290  1.00 64.36    -0.346 N 
+ATOM   2225  CA  GLU A 462      -2.066  67.111  37.282  1.00 65.90     0.177 C 
+ATOM   2226  C   GLU A 462      -2.965  66.563  36.178  1.00 64.75     0.240 C 
+ATOM   2227  O   GLU A 462      -2.556  66.479  35.024  1.00 63.50    -0.271 OA
+ATOM   2228  CB  GLU A 462      -1.814  68.606  37.055  1.00 68.85     0.045 C 
+ATOM   2229  CG  GLU A 462      -3.083  69.447  36.949  1.00 73.89     0.116 C 
+ATOM   2230  CD  GLU A 462      -2.800  70.936  36.786  1.00 78.06     0.172 C 
+ATOM   2231  OE1 GLU A 462      -2.056  71.306  35.848  1.00 79.75    -0.648 OA
+ATOM   2232  OE2 GLU A 462      -3.328  71.740  37.593  1.00 79.59    -0.648 OA
+ATOM   2233  H   GLU A 462      -0.111  66.856  37.108  1.00 64.36     0.163 HD
+ATOM   2234  N   GLY A 463      -4.183  66.174  36.543  1.00 64.90    -0.351 N 
+ATOM   2235  CA  GLY A 463      -5.122  65.650  35.566  1.00 63.36     0.225 C 
+ATOM   2236  C   GLY A 463      -4.941  64.184  35.202  1.00 62.63     0.236 C 
+ATOM   2237  O   GLY A 463      -5.654  63.664  34.341  1.00 61.98    -0.272 OA
+ATOM   2238  H   GLY A 463      -4.482  66.206  37.349  1.00 64.90     0.163 HD
+ATOM   2239  N   CYS A 464      -3.994  63.509  35.843  1.00 61.45    -0.346 N 
+ATOM   2240  CA  CYS A 464      -3.751  62.103  35.548  1.00 59.53     0.185 C 
+ATOM   2241  C   CYS A 464      -4.782  61.245  36.258  1.00 59.49     0.244 C 
+ATOM   2242  O   CYS A 464      -4.951  61.337  37.470  1.00 60.73    -0.271 OA
+ATOM   2243  CB  CYS A 464      -2.343  61.692  35.993  1.00 57.97     0.105 C 
+ATOM   2244  SG  CYS A 464      -1.940  59.958  35.667  1.00 54.12    -0.180 SA
+ATOM   2245  H   CYS A 464      -3.484  63.844  36.449  1.00 61.45     0.163 HD
+ATOM   2246  HG  CYS A 464      -2.812  59.256  36.099  1.00 54.12     0.101 HD
+ATOM   2247  N   PRO A 465      -5.492  60.397  35.512  1.00 59.21    -0.337 N 
+ATOM   2248  CA  PRO A 465      -6.500  59.549  36.154  1.00 59.63     0.179 C 
+ATOM   2249  C   PRO A 465      -5.885  58.606  37.189  1.00 60.00     0.241 C 
+ATOM   2250  O   PRO A 465      -4.760  58.132  37.015  1.00 59.56    -0.271 OA
+ATOM   2251  CB  PRO A 465      -7.146  58.818  34.976  1.00 59.40     0.037 C 
+ATOM   2252  CG  PRO A 465      -6.054  58.788  33.949  1.00 60.30     0.022 C 
+ATOM   2253  CD  PRO A 465      -5.434  60.156  34.062  1.00 59.28     0.127 C 
+ATOM   2254  N   GLU A 466      -6.625  58.350  38.267  1.00 59.52    -0.345 N 
+ATOM   2255  CA  GLU A 466      -6.166  57.483  39.353  1.00 58.28     0.188 C 
+ATOM   2256  C   GLU A 466      -5.769  56.078  38.902  1.00 56.88     0.242 C 
+ATOM   2257  O   GLU A 466      -4.782  55.529  39.380  1.00 56.05    -0.271 OA
+ATOM   2258  CB  GLU A 466      -7.239  57.401  40.449  1.00 58.60     0.024 C 
+ATOM   2259  H   GLU A 466      -7.411  58.676  38.390  1.00 59.52     0.163 HD
+ATOM   2260  N   LYS A 467      -6.538  55.490  37.994  1.00 55.48    -0.345 N 
+ATOM   2261  CA  LYS A 467      -6.215  54.150  37.510  1.00 54.12     0.188 C 
+ATOM   2262  C   LYS A 467      -4.869  54.135  36.782  1.00 52.87     0.242 C 
+ATOM   2263  O   LYS A 467      -4.082  53.198  36.930  1.00 53.79    -0.271 OA
+ATOM   2264  CB  LYS A 467      -7.323  53.640  36.588  1.00 53.13     0.024 C 
+ATOM   2265  H   LYS A 467      -7.242  55.842  37.648  1.00 55.48     0.163 HD
+ATOM   2266  N   VAL A 468      -4.606  55.172  35.993  1.00 51.24    -0.346 N 
+ATOM   2267  CA  VAL A 468      -3.350  55.260  35.267  1.00 49.70     0.180 C 
+ATOM   2268  C   VAL A 468      -2.198  55.412  36.255  1.00 48.97     0.241 C 
+ATOM   2269  O   VAL A 468      -1.198  54.706  36.162  1.00 48.17    -0.271 OA
+ATOM   2270  CB  VAL A 468      -3.361  56.446  34.278  1.00 50.35     0.009 C 
+ATOM   2271  CG1 VAL A 468      -1.983  56.641  33.664  1.00 49.67     0.012 C 
+ATOM   2272  CG2 VAL A 468      -4.374  56.179  33.178  1.00 50.37     0.012 C 
+ATOM   2273  H   VAL A 468      -5.142  55.833  35.866  1.00 51.24     0.163 HD
+ATOM   2274  N   TYR A 469      -2.351  56.318  37.216  1.00 47.77    -0.346 N 
+ATOM   2275  CA  TYR A 469      -1.313  56.541  38.206  1.00 47.02     0.180 C 
+ATOM   2276  C   TYR A 469      -1.030  55.284  39.021  1.00 48.35     0.241 C 
+ATOM   2277  O   TYR A 469       0.125  54.991  39.341  1.00 47.82    -0.271 OA
+ATOM   2278  CB  TYR A 469      -1.703  57.668  39.155  1.00 46.51     0.073 C 
+ATOM   2279  CG  TYR A 469      -0.601  58.009  40.124  1.00 47.34    -0.056 A 
+ATOM   2280  CD1 TYR A 469       0.636  58.455  39.658  1.00 47.16     0.010 A 
+ATOM   2281  CD2 TYR A 469      -0.781  57.885  41.502  1.00 46.88     0.010 A 
+ATOM   2282  CE1 TYR A 469       1.671  58.768  40.528  1.00 47.58     0.037 A 
+ATOM   2283  CE2 TYR A 469       0.255  58.200  42.392  1.00 48.67     0.037 A 
+ATOM   2284  CZ  TYR A 469       1.480  58.641  41.891  1.00 48.49     0.065 A 
+ATOM   2285  OH  TYR A 469       2.519  58.942  42.734  1.00 47.89    -0.361 OA
+ATOM   2286  H   TYR A 469      -3.049  56.812  37.309  1.00 47.77     0.163 HD
+ATOM   2287  HH  TYR A 469       3.229  59.013  42.290  1.00 47.89     0.217 HD
+ATOM   2288  N   GLU A 470      -2.081  54.543  39.360  1.00 49.27    -0.345 N 
+ATOM   2289  CA  GLU A 470      -1.922  53.319  40.143  1.00 51.00     0.188 C 
+ATOM   2290  C   GLU A 470      -1.096  52.321  39.350  1.00 51.21     0.242 C 
+ATOM   2291  O   GLU A 470      -0.383  51.502  39.922  1.00 51.06    -0.271 OA
+ATOM   2292  CB  GLU A 470      -3.293  52.717  40.496  1.00 50.90     0.024 C 
+ATOM   2293  H   GLU A 470      -2.893  54.730  39.148  1.00 49.27     0.163 HD
+ATOM   2294  N   LEU A 471      -1.193  52.404  38.026  1.00 53.23    -0.346 N 
+ATOM   2295  CA  LEU A 471      -0.448  51.513  37.142  1.00 53.55     0.177 C 
+ATOM   2296  C   LEU A 471       1.014  51.958  37.138  1.00 52.09     0.241 C 
+ATOM   2297  O   LEU A 471       1.934  51.144  37.115  1.00 50.74    -0.271 OA
+ATOM   2298  CB  LEU A 471      -1.014  51.588  35.728  1.00 56.49     0.038 C 
+ATOM   2299  CG  LEU A 471      -0.645  50.411  34.831  1.00 57.97    -0.020 C 
+ATOM   2300  CD1 LEU A 471      -1.546  49.221  35.150  1.00 57.31     0.009 C 
+ATOM   2301  CD2 LEU A 471      -0.802  50.816  33.395  1.00 58.02     0.009 C 
+ATOM   2302  H   LEU A 471      -1.689  52.975  37.617  1.00 53.23     0.163 HD
+ATOM   2303  N   MET A 472       1.208  53.269  37.147  1.00 51.20    -0.346 N 
+ATOM   2304  CA  MET A 472       2.540  53.859  37.185  1.00 51.58     0.177 C 
+ATOM   2305  C   MET A 472       3.250  53.325  38.437  1.00 51.34     0.241 C 
+ATOM   2306  O   MET A 472       4.424  52.934  38.407  1.00 51.00    -0.271 OA
+ATOM   2307  CB  MET A 472       2.414  55.381  37.297  1.00 51.40     0.045 C 
+ATOM   2308  CG  MET A 472       3.012  56.166  36.160  1.00 51.37     0.076 C 
+ATOM   2309  SD  MET A 472       2.675  57.910  36.383  1.00 51.28    -0.173 SA
+ATOM   2310  CE  MET A 472       1.315  58.143  35.243  1.00 49.57     0.089 C 
+ATOM   2311  H   MET A 472       0.569  53.845  37.131  1.00 51.20     0.163 HD
+ATOM   2312  N   ARG A 473       2.502  53.326  39.536  1.00 49.91    -0.346 N 
+ATOM   2313  CA  ARG A 473       2.976  52.876  40.837  1.00 49.87     0.176 C 
+ATOM   2314  C   ARG A 473       3.360  51.409  40.840  1.00 48.44     0.241 C 
+ATOM   2315  O   ARG A 473       4.353  51.022  41.454  1.00 47.77    -0.271 OA
+ATOM   2316  CB  ARG A 473       1.888  53.107  41.883  1.00 52.19     0.036 C 
+ATOM   2317  CG  ARG A 473       2.088  54.301  42.804  1.00 55.99     0.023 C 
+ATOM   2318  CD  ARG A 473       3.278  55.174  42.443  1.00 57.38     0.138 C 
+ATOM   2319  NE  ARG A 473       3.330  56.347  43.307  1.00 62.20    -0.227 N 
+ATOM   2320  CZ  ARG A 473       3.447  56.303  44.633  1.00 64.46     0.665 C 
+ATOM   2321  NH1 ARG A 473       3.534  55.133  45.261  1.00 64.34    -0.235 N 
+ATOM   2322  NH2 ARG A 473       3.454  57.435  45.334  1.00 63.64    -0.235 N 
+ATOM   2323  H   ARG A 473       1.685  53.595  39.544  1.00 49.91     0.163 HD
+ATOM   2324  HE  ARG A 473       3.282  57.121  42.935  1.00 62.20     0.177 HD
+ATOM   2325 HH11 ARG A 473       3.515  54.401  44.810  1.00 64.34     0.174 HD
+ATOM   2326 HH12 ARG A 473       3.609  55.109  46.117  1.00 64.34     0.174 HD
+ATOM   2327 HH21 ARG A 473       3.383  58.191  44.930  1.00 63.64     0.174 HD
+ATOM   2328 HH22 ARG A 473       3.529  57.410  46.190  1.00 63.64     0.174 HD
+ATOM   2329  N   ALA A 474       2.560  50.589  40.168  1.00 46.23    -0.346 N 
+ATOM   2330  CA  ALA A 474       2.845  49.167  40.102  1.00 45.01     0.172 C 
+ATOM   2331  C   ALA A 474       4.115  48.937  39.293  1.00 44.88     0.240 C 
+ATOM   2332  O   ALA A 474       4.885  48.019  39.582  1.00 46.70    -0.271 OA
+ATOM   2333  CB  ALA A 474       1.676  48.427  39.484  1.00 45.66     0.042 C 
+ATOM   2334  H   ALA A 474       1.852  50.836  39.747  1.00 46.23     0.163 HD
+ATOM   2335  N   CYS A 475       4.341  49.771  38.284  1.00 42.95    -0.345 N 
+ATOM   2336  CA  CYS A 475       5.539  49.648  37.457  1.00 43.98     0.185 C 
+ATOM   2337  C   CYS A 475       6.788  50.035  38.236  1.00 44.34     0.241 C 
+ATOM   2338  O   CYS A 475       7.898  49.641  37.872  1.00 41.49    -0.271 OA
+ATOM   2339  CB  CYS A 475       5.459  50.555  36.217  1.00 44.37     0.105 C 
+ATOM   2340  SG  CYS A 475       4.261  50.074  34.966  1.00 45.82    -0.180 SA
+ATOM   2341  H   CYS A 475       3.815  50.414  38.061  1.00 42.95     0.163 HD
+ATOM   2342  HG  CYS A 475       3.153  50.307  35.362  1.00 45.82     0.101 HD
+ATOM   2343  N   TRP A 476       6.605  50.823  39.297  1.00 45.79    -0.346 N 
+ATOM   2344  CA  TRP A 476       7.733  51.280  40.094  1.00 46.96     0.181 C 
+ATOM   2345  C   TRP A 476       7.964  50.493  41.385  1.00 50.09     0.241 C 
+ATOM   2346  O   TRP A 476       8.563  51.004  42.335  1.00 50.21    -0.271 OA
+ATOM   2347  CB  TRP A 476       7.595  52.780  40.396  1.00 43.57     0.075 C 
+ATOM   2348  CG  TRP A 476       7.567  53.644  39.150  1.00 42.09    -0.028 A 
+ATOM   2349  CD1 TRP A 476       8.146  53.359  37.948  1.00 40.71     0.096 A 
+ATOM   2350  CD2 TRP A 476       6.964  54.939  39.004  1.00 41.07    -0.002 A 
+ATOM   2351  NE1 TRP A 476       7.944  54.386  37.066  1.00 41.95    -0.365 N 
+ATOM   2352  CE2 TRP A 476       7.221  55.376  37.689  1.00 40.81     0.042 A 
+ATOM   2353  CE3 TRP A 476       6.232  55.777  39.860  1.00 41.45     0.014 A 
+ATOM   2354  CZ2 TRP A 476       6.777  56.610  37.200  1.00 42.51     0.030 A 
+ATOM   2355  CZ3 TRP A 476       5.787  57.008  39.378  1.00 41.92     0.001 A 
+ATOM   2356  CH2 TRP A 476       6.062  57.412  38.058  1.00 43.05     0.002 A 
+ATOM   2357  H   TRP A 476       5.837  51.101  39.568  1.00 45.79     0.163 HD
+ATOM   2358  HE1 TRP A 476       8.224  54.409  36.253  1.00 41.95     0.165 HD
+ATOM   2359  N   GLN A 477       7.492  49.250  41.420  1.00 51.82    -0.346 N 
+ATOM   2360  CA  GLN A 477       7.699  48.409  42.596  1.00 53.34     0.177 C 
+ATOM   2361  C   GLN A 477       9.198  48.150  42.735  1.00 52.47     0.241 C 
+ATOM   2362  O   GLN A 477       9.872  47.841  41.753  1.00 51.85    -0.271 OA
+ATOM   2363  CB  GLN A 477       6.958  47.077  42.440  1.00 55.37     0.044 C 
+ATOM   2364  CG  GLN A 477       5.460  47.190  42.578  1.00 57.54     0.105 C 
+ATOM   2365  CD  GLN A 477       5.053  47.641  43.959  1.00 60.65     0.215 C 
+ATOM   2366  OE1 GLN A 477       5.326  46.961  44.947  1.00 61.92    -0.274 OA
+ATOM   2367  NE2 GLN A 477       4.399  48.797  44.041  1.00 63.50    -0.370 N 
+ATOM   2368  H   GLN A 477       7.054  48.877  40.781  1.00 51.82     0.163 HD
+ATOM   2369 1HE2 GLN A 477       4.226  49.245  43.327  1.00 63.50     0.159 HD
+ATOM   2370 2HE2 GLN A 477       4.149  49.096  44.808  1.00 63.50     0.159 HD
+ATOM   2371  N   TRP A 478       9.716  48.279  43.952  1.00 52.75    -0.346 N 
+ATOM   2372  CA  TRP A 478      11.142  48.070  44.185  1.00 53.81     0.181 C 
+ATOM   2373  C   TRP A 478      11.609  46.691  43.724  1.00 53.59     0.241 C 
+ATOM   2374  O   TRP A 478      12.664  46.548  43.111  1.00 52.39    -0.271 OA
+ATOM   2375  CB  TRP A 478      11.481  48.264  45.665  1.00 51.80     0.075 C 
+ATOM   2376  CG  TRP A 478      12.957  48.191  45.915  1.00 54.01    -0.028 A 
+ATOM   2377  CD1 TRP A 478      13.676  47.088  46.294  1.00 53.33     0.096 A 
+ATOM   2378  CD2 TRP A 478      13.902  49.247  45.718  1.00 54.29    -0.002 A 
+ATOM   2379  NE1 TRP A 478      15.018  47.395  46.344  1.00 54.82    -0.365 N 
+ATOM   2380  CE2 TRP A 478      15.192  48.714  45.996  1.00 55.27     0.042 A 
+ATOM   2381  CE3 TRP A 478      13.808  50.591  45.333  1.00 52.07     0.014 A 
+ATOM   2382  CZ2 TRP A 478      16.358  49.480  45.901  1.00 54.65     0.030 A 
+ATOM   2383  CZ3 TRP A 478      14.968  51.353  45.236  1.00 53.34     0.001 A 
+ATOM   2384  CH2 TRP A 478      16.229  50.793  45.519  1.00 53.19     0.002 A 
+ATOM   2385  H   TRP A 478       9.263  48.486  44.653  1.00 52.75     0.163 HD
+ATOM   2386  HE1 TRP A 478      15.647  46.849  46.559  1.00 54.82     0.165 HD
+ATOM   2387  N   ASN A 479      10.818  45.677  44.034  1.00 55.02    -0.346 N 
+ATOM   2388  CA  ASN A 479      11.154  44.319  43.637  1.00 56.72     0.184 C 
+ATOM   2389  C   ASN A 479      10.584  44.070  42.232  1.00 54.99     0.243 C 
+ATOM   2390  O   ASN A 479       9.366  44.113  42.034  1.00 54.17    -0.271 OA
+ATOM   2391  CB  ASN A 479      10.557  43.333  44.645  1.00 58.79     0.121 C 
+ATOM   2392  CG  ASN A 479      10.895  41.894  44.322  1.00 62.14     0.151 C 
+ATOM   2393  OD1 ASN A 479      11.832  41.688  43.397  1.00 64.99    -0.178 OA
+ATOM   2394  ND2 ASN A 479      10.323  40.975  44.905  1.00 63.54    -0.381 N 
+ATOM   2395  H   ASN A 479      10.082  45.752  44.473  1.00 55.02     0.163 HD
+ATOM   2396 1HD2 ASN A 479       9.723  41.148  45.496  1.00 63.54     0.158 HD
+ATOM   2397 2HD2 ASN A 479      10.523  40.159  44.721  1.00 63.54     0.158 HD
+ATOM   2398  N   PRO A 480      11.456  43.822  41.241  1.00 54.02    -0.337 N 
+ATOM   2399  CA  PRO A 480      11.019  43.575  39.863  1.00 54.93     0.179 C 
+ATOM   2400  C   PRO A 480       9.958  42.489  39.684  1.00 56.62     0.241 C 
+ATOM   2401  O   PRO A 480       9.116  42.580  38.789  1.00 56.95    -0.271 OA
+ATOM   2402  CB  PRO A 480      12.327  43.260  39.124  1.00 54.41     0.037 C 
+ATOM   2403  CG  PRO A 480      13.298  42.908  40.202  1.00 53.58     0.022 C 
+ATOM   2404  CD  PRO A 480      12.925  43.817  41.329  1.00 54.52     0.127 C 
+ATOM   2405  N   SER A 481       9.982  41.470  40.536  1.00 57.30    -0.344 N 
+ATOM   2406  CA  SER A 481       9.003  40.399  40.433  1.00 57.81     0.200 C 
+ATOM   2407  C   SER A 481       7.606  40.879  40.818  1.00 57.42     0.243 C 
+ATOM   2408  O   SER A 481       6.606  40.267  40.436  1.00 56.63    -0.271 OA
+ATOM   2409  CB  SER A 481       9.419  39.206  41.309  1.00 60.02     0.199 C 
+ATOM   2410  OG  SER A 481       9.535  39.571  42.677  1.00 61.75    -0.398 OA
+ATOM   2411  H   SER A 481      10.551  41.381  41.174  1.00 57.30     0.163 HD
+ATOM   2412  HG  SER A 481       9.762  38.900  43.128  1.00 61.75     0.209 HD
+ATOM   2413  N   ASP A 482       7.533  41.978  41.562  1.00 56.85    -0.345 N 
+ATOM   2414  CA  ASP A 482       6.240  42.521  41.972  1.00 57.35     0.186 C 
+ATOM   2415  C   ASP A 482       5.649  43.438  40.908  1.00 57.13     0.241 C 
+ATOM   2416  O   ASP A 482       4.494  43.866  41.013  1.00 56.46    -0.271 OA
+ATOM   2417  CB  ASP A 482       6.362  43.311  43.277  1.00 59.22     0.147 C 
+ATOM   2418  CG  ASP A 482       6.697  42.435  44.462  1.00 62.35     0.175 C 
+ATOM   2419  OD1 ASP A 482       6.026  41.396  44.649  1.00 62.24    -0.648 OA
+ATOM   2420  OD2 ASP A 482       7.631  42.793  45.214  1.00 65.48    -0.648 OA
+ATOM   2421  H   ASP A 482       8.215  42.423  41.839  1.00 56.85     0.163 HD
+ATOM   2422  N   ARG A 483       6.443  43.754  39.890  1.00 54.95    -0.346 N 
+ATOM   2423  CA  ARG A 483       5.966  44.631  38.827  1.00 55.04     0.176 C 
+ATOM   2424  C   ARG A 483       5.101  43.848  37.859  1.00 55.03     0.243 C 
+ATOM   2425  O   ARG A 483       5.388  42.691  37.549  1.00 56.17    -0.271 OA
+ATOM   2426  CB  ARG A 483       7.142  45.257  38.075  1.00 52.66     0.036 C 
+ATOM   2427  CG  ARG A 483       8.008  46.156  38.939  1.00 51.53     0.023 C 
+ATOM   2428  CD  ARG A 483       9.297  46.512  38.227  1.00 51.05     0.138 C 
+ATOM   2429  NE  ARG A 483      10.332  46.896  39.180  1.00 51.57    -0.227 N 
+ATOM   2430  CZ  ARG A 483      11.633  46.867  38.922  1.00 49.55     0.665 C 
+ATOM   2431  NH1 ARG A 483      12.068  46.476  37.735  1.00 48.77    -0.235 N 
+ATOM   2432  NH2 ARG A 483      12.499  47.215  39.859  1.00 49.35    -0.235 N 
+ATOM   2433  H   ARG A 483       7.251  43.475  39.796  1.00 54.95     0.163 HD
+ATOM   2434  HE  ARG A 483      10.083  47.158  39.960  1.00 51.57     0.177 HD
+ATOM   2435 HH11 ARG A 483      11.507  46.240  37.128  1.00 48.77     0.174 HD
+ATOM   2436 HH12 ARG A 483      12.912  46.458  37.571  1.00 48.77     0.174 HD
+ATOM   2437 HH21 ARG A 483      12.219  47.460  40.634  1.00 49.35     0.174 HD
+ATOM   2438 HH22 ARG A 483      13.343  47.197  39.693  1.00 49.35     0.174 HD
+ATOM   2439  N   PRO A 484       4.017  44.462  37.374  1.00 53.98    -0.337 N 
+ATOM   2440  CA  PRO A 484       3.168  43.727  36.436  1.00 53.07     0.179 C 
+ATOM   2441  C   PRO A 484       3.891  43.445  35.126  1.00 52.32     0.241 C 
+ATOM   2442  O   PRO A 484       4.900  44.074  34.822  1.00 52.78    -0.271 OA
+ATOM   2443  CB  PRO A 484       1.964  44.652  36.257  1.00 53.71     0.037 C 
+ATOM   2444  CG  PRO A 484       2.541  46.023  36.506  1.00 54.61     0.022 C 
+ATOM   2445  CD  PRO A 484       3.465  45.795  37.674  1.00 52.80     0.127 C 
+ATOM   2446  N   SER A 485       3.386  42.478  34.365  1.00 51.29    -0.344 N 
+ATOM   2447  CA  SER A 485       3.971  42.149  33.070  1.00 50.50     0.200 C 
+ATOM   2448  C   SER A 485       3.315  43.074  32.050  1.00 49.18     0.243 C 
+ATOM   2449  O   SER A 485       2.281  43.691  32.336  1.00 48.55    -0.271 OA
+ATOM   2450  CB  SER A 485       3.671  40.696  32.708  1.00 51.74     0.199 C 
+ATOM   2451  OG  SER A 485       2.271  40.476  32.687  1.00 54.88    -0.398 OA
+ATOM   2452  H   SER A 485       2.704  42.000  34.581  1.00 51.29     0.163 HD
+ATOM   2453  HG  SER A 485       2.116  39.675  32.486  1.00 54.88     0.209 HD
+ATOM   2454  N   PHE A 486       3.897  43.184  30.865  1.00 47.55    -0.346 N 
+ATOM   2455  CA  PHE A 486       3.300  44.060  29.864  1.00 47.73     0.180 C 
+ATOM   2456  C   PHE A 486       1.956  43.522  29.370  1.00 47.91     0.241 C 
+ATOM   2457  O   PHE A 486       1.101  44.284  28.919  1.00 47.68    -0.271 OA
+ATOM   2458  CB  PHE A 486       4.264  44.269  28.698  1.00 45.75     0.073 C 
+ATOM   2459  CG  PHE A 486       5.343  45.281  28.979  1.00 43.18    -0.056 A 
+ATOM   2460  CD1 PHE A 486       5.019  46.618  29.172  1.00 41.09     0.007 A 
+ATOM   2461  CD2 PHE A 486       6.680  44.903  29.021  1.00 41.89     0.007 A 
+ATOM   2462  CE1 PHE A 486       6.003  47.566  29.400  1.00 40.12     0.001 A 
+ATOM   2463  CE2 PHE A 486       7.687  45.845  29.252  1.00 42.45     0.001 A 
+ATOM   2464  CZ  PHE A 486       7.347  47.183  29.440  1.00 40.94     0.000 A 
+ATOM   2465  H   PHE A 486       4.614  42.776  30.623  1.00 47.55     0.163 HD
+ATOM   2466  N   ALA A 487       1.764  42.211  29.471  1.00 49.46    -0.346 N 
+ATOM   2467  CA  ALA A 487       0.503  41.596  29.056  1.00 51.93     0.172 C 
+ATOM   2468  C   ALA A 487      -0.648  42.137  29.908  1.00 52.17     0.240 C 
+ATOM   2469  O   ALA A 487      -1.694  42.518  29.384  1.00 52.81    -0.271 OA
+ATOM   2470  CB  ALA A 487       0.580  40.078  29.186  1.00 49.71     0.042 C 
+ATOM   2471  H   ALA A 487       2.349  41.659  29.776  1.00 49.46     0.163 HD
+ATOM   2472  N   GLU A 488      -0.457  42.182  31.220  1.00 53.07    -0.346 N 
+ATOM   2473  CA  GLU A 488      -1.505  42.694  32.089  1.00 55.42     0.177 C 
+ATOM   2474  C   GLU A 488      -1.620  44.205  32.003  1.00 54.22     0.241 C 
+ATOM   2475  O   GLU A 488      -2.701  44.759  32.190  1.00 53.68    -0.271 OA
+ATOM   2476  CB  GLU A 488      -1.280  42.246  33.544  1.00 59.13     0.045 C 
+ATOM   2477  CG  GLU A 488       0.163  42.023  33.914  1.00 66.29     0.116 C 
+ATOM   2478  CD  GLU A 488       0.322  41.291  35.237  1.00 69.69     0.172 C 
+ATOM   2479  OE1 GLU A 488      -0.065  41.852  36.286  1.00 72.17    -0.648 OA
+ATOM   2480  OE2 GLU A 488       0.834  40.151  35.225  1.00 71.64    -0.648 OA
+ATOM   2481  H   GLU A 488       0.259  41.926  31.621  1.00 53.07     0.163 HD
+ATOM   2482  N   ILE A 489      -0.510  44.876  31.709  1.00 53.26    -0.346 N 
+ATOM   2483  CA  ILE A 489      -0.528  46.330  31.579  1.00 50.39     0.180 C 
+ATOM   2484  C   ILE A 489      -1.351  46.677  30.342  1.00 49.81     0.241 C 
+ATOM   2485  O   ILE A 489      -2.176  47.592  30.356  1.00 47.65    -0.271 OA
+ATOM   2486  CB  ILE A 489       0.895  46.897  31.405  1.00 48.99     0.013 C 
+ATOM   2487  CG1 ILE A 489       1.651  46.813  32.727  1.00 47.28     0.002 C 
+ATOM   2488  CG2 ILE A 489       0.830  48.325  30.903  1.00 47.55     0.012 C 
+ATOM   2489  CD1 ILE A 489       3.098  47.222  32.622  1.00 44.46     0.005 C 
+ATOM   2490  H   ILE A 489       0.259  44.512  31.582  1.00 53.26     0.163 HD
+ATOM   2491  N   HIS A 490      -1.115  45.937  29.268  1.00 50.76    -0.346 N 
+ATOM   2492  CA  HIS A 490      -1.841  46.165  28.026  1.00 52.67     0.182 C 
+ATOM   2493  C   HIS A 490      -3.328  45.905  28.226  1.00 52.44     0.241 C 
+ATOM   2494  O   HIS A 490      -4.163  46.686  27.773  1.00 51.99    -0.271 OA
+ATOM   2495  CB  HIS A 490      -1.314  45.267  26.913  1.00 52.96     0.093 C 
+ATOM   2496  CG  HIS A 490      -2.047  45.430  25.622  1.00 54.67     0.030 A 
+ATOM   2497  ND1 HIS A 490      -2.002  46.592  24.884  1.00 55.42    -0.353 N 
+ATOM   2498  CD2 HIS A 490      -2.879  44.595  24.956  1.00 56.03     0.143 A 
+ATOM   2499  CE1 HIS A 490      -2.775  46.467  23.820  1.00 55.62     0.207 A 
+ATOM   2500  NE2 HIS A 490      -3.319  45.264  23.841  1.00 56.42    -0.254 NA
+ATOM   2501  H   HIS A 490      -0.540  45.299  29.236  1.00 50.76     0.163 HD
+ATOM   2502  HD1 HIS A 490      -1.542  47.290  25.085  1.00 55.42     0.166 HD
+ATOM   2503  N   GLN A 491      -3.660  44.807  28.899  1.00 53.12    -0.345 N 
+ATOM   2504  CA  GLN A 491      -5.063  44.495  29.169  1.00 53.92     0.188 C 
+ATOM   2505  C   GLN A 491      -5.703  45.609  29.998  1.00 53.84     0.242 C 
+ATOM   2506  O   GLN A 491      -6.824  46.032  29.717  1.00 54.40    -0.271 OA
+ATOM   2507  CB  GLN A 491      -5.184  43.166  29.902  1.00 53.40     0.024 C 
+ATOM   2508  H   GLN A 491      -3.096  44.235  29.206  1.00 53.12     0.163 HD
+ATOM   2509  N   ALA A 492      -4.988  46.088  31.015  1.00 54.60    -0.346 N 
+ATOM   2510  CA  ALA A 492      -5.512  47.153  31.864  1.00 55.26     0.172 C 
+ATOM   2511  C   ALA A 492      -5.861  48.367  31.022  1.00 56.38     0.240 C 
+ATOM   2512  O   ALA A 492      -6.906  48.982  31.218  1.00 58.20    -0.271 OA
+ATOM   2513  CB  ALA A 492      -4.496  47.529  32.937  1.00 53.08     0.042 C 
+ATOM   2514  H   ALA A 492      -4.202  45.811  31.228  1.00 54.60     0.163 HD
+ATOM   2515  N   PHE A 493      -4.990  48.712  30.077  1.00 57.89    -0.346 N 
+ATOM   2516  CA  PHE A 493      -5.236  49.866  29.221  1.00 58.79     0.180 C 
+ATOM   2517  C   PHE A 493      -6.385  49.656  28.247  1.00 60.49     0.241 C 
+ATOM   2518  O   PHE A 493      -7.207  50.548  28.071  1.00 61.00    -0.271 OA
+ATOM   2519  CB  PHE A 493      -3.969  50.248  28.454  1.00 58.69     0.073 C 
+ATOM   2520  CG  PHE A 493      -3.062  51.157  29.216  1.00 56.60    -0.056 A 
+ATOM   2521  CD1 PHE A 493      -3.472  52.430  29.554  1.00 56.12     0.007 A 
+ATOM   2522  CD2 PHE A 493      -1.814  50.725  29.632  1.00 56.46     0.007 A 
+ATOM   2523  CE1 PHE A 493      -2.651  53.265  30.300  1.00 57.28     0.001 A 
+ATOM   2524  CE2 PHE A 493      -0.996  51.551  30.374  1.00 56.60     0.001 A 
+ATOM   2525  CZ  PHE A 493      -1.414  52.822  30.711  1.00 56.62     0.000 A 
+ATOM   2526  H   PHE A 493      -4.256  48.294  29.917  1.00 57.89     0.163 HD
+ATOM   2527  N   GLU A 494      -6.446  48.496  27.601  1.00 61.95    -0.346 N 
+ATOM   2528  CA  GLU A 494      -7.535  48.243  26.669  1.00 64.91     0.177 C 
+ATOM   2529  C   GLU A 494      -8.841  48.446  27.413  1.00 65.53     0.241 C 
+ATOM   2530  O   GLU A 494      -9.695  49.224  26.996  1.00 64.38    -0.271 OA
+ATOM   2531  CB  GLU A 494      -7.485  46.816  26.131  1.00 67.73     0.045 C 
+ATOM   2532  CG  GLU A 494      -6.395  46.561  25.120  1.00 71.90     0.116 C 
+ATOM   2533  CD  GLU A 494      -6.506  45.179  24.511  1.00 76.12     0.172 C 
+ATOM   2534  OE1 GLU A 494      -6.575  44.192  25.282  1.00 78.16    -0.648 OA
+ATOM   2535  OE2 GLU A 494      -6.525  45.077  23.265  1.00 77.38    -0.648 OA
+ATOM   2536  H   GLU A 494      -5.879  47.855  27.686  1.00 61.95     0.163 HD
+ATOM   2537  N   THR A 495      -8.985  47.736  28.526  1.00 66.37    -0.344 N 
+ATOM   2538  CA  THR A 495     -10.185  47.843  29.336  1.00 67.39     0.205 C 
+ATOM   2539  C   THR A 495     -10.471  49.316  29.595  1.00 69.26     0.243 C 
+ATOM   2540  O   THR A 495     -11.540  49.840  29.273  1.00 68.79    -0.271 OA
+ATOM   2541  CB  THR A 495     -10.001  47.138  30.692  1.00 67.11     0.146 C 
+ATOM   2542  OG1 THR A 495      -9.877  45.726  30.487  1.00 64.92    -0.393 OA
+ATOM   2543  CG2 THR A 495     -11.185  47.424  31.605  1.00 67.21     0.042 C 
+ATOM   2544  H   THR A 495      -8.397  47.186  28.828  1.00 66.37     0.163 HD
+ATOM   2545  HG1 THR A 495      -9.090  45.544  30.255  1.00 64.92     0.210 HD
+ATOM   2546  N   MET A 496      -9.486  49.975  30.183  1.00 70.48    -0.346 N 
+ATOM   2547  CA  MET A 496      -9.584  51.377  30.515  1.00 72.06     0.177 C 
+ATOM   2548  C   MET A 496      -9.918  52.191  29.269  1.00 73.93     0.241 C 
+ATOM   2549  O   MET A 496     -10.586  53.224  29.347  1.00 74.19    -0.271 OA
+ATOM   2550  CB  MET A 496      -8.254  51.814  31.119  1.00 70.74     0.045 C 
+ATOM   2551  CG  MET A 496      -8.268  53.128  31.840  1.00 69.50     0.076 C 
+ATOM   2552  SD  MET A 496      -6.954  53.109  33.054  1.00 70.45    -0.173 SA
+ATOM   2553  CE  MET A 496      -5.542  52.993  32.023  1.00 71.50     0.089 C 
+ATOM   2554  H   MET A 496      -8.736  49.615  30.401  1.00 70.48     0.163 HD
+ATOM   2555  N   PHE A 497      -9.469  51.711  28.113  1.00 76.39    -0.346 N 
+ATOM   2556  CA  PHE A 497      -9.728  52.421  26.867  1.00 78.51     0.180 C 
+ATOM   2557  C   PHE A 497     -11.222  52.482  26.591  1.00 80.00     0.241 C 
+ATOM   2558  O   PHE A 497     -11.656  53.107  25.627  1.00 80.73    -0.271 OA
+ATOM   2559  CB  PHE A 497      -8.992  51.764  25.694  1.00 77.30     0.073 C 
+ATOM   2560  CG  PHE A 497      -8.889  52.645  24.483  1.00 75.26    -0.056 A 
+ATOM   2561  CD1 PHE A 497      -8.326  53.910  24.587  1.00 73.03     0.007 A 
+ATOM   2562  CD2 PHE A 497      -9.374  52.223  23.248  1.00 75.22     0.007 A 
+ATOM   2563  CE1 PHE A 497      -8.251  54.749  23.481  1.00 73.27     0.001 A 
+ATOM   2564  CE2 PHE A 497      -9.304  53.054  22.132  1.00 75.21     0.001 A 
+ATOM   2565  CZ  PHE A 497      -8.740  54.323  22.248  1.00 74.83     0.000 A 
+ATOM   2566  H   PHE A 497      -9.017  50.984  28.029  1.00 76.39     0.163 HD
+ATOM   2567  N   GLN A 498     -12.005  51.821  27.440  1.00 82.65    -0.345 N 
+ATOM   2568  CA  GLN A 498     -13.459  51.848  27.319  1.00 83.69     0.188 C 
+ATOM   2569  C   GLN A 498     -13.830  53.253  27.778  1.00 84.42     0.242 C 
+ATOM   2570  O   GLN A 498     -13.228  53.773  28.721  1.00 84.42    -0.271 OA
+ATOM   2571  CB  GLN A 498     -14.091  50.807  28.237  1.00 83.83     0.024 C 
+ATOM   2572  H   GLN A 498     -11.711  51.349  28.096  1.00 82.65     0.163 HD
+ATOM   2573  N   GLU A 499     -14.808  53.869  27.123  1.00 85.39    -0.347 N 
+ATOM   2574  CA  GLU A 499     -15.206  55.233  27.465  1.00 85.86     0.163 C 
+ATOM   2575  C   GLU A 499     -14.088  56.187  27.012  1.00 85.54     0.219 C 
+ATOM   2576  O   GLU A 499     -13.405  56.771  27.885  1.00 85.21    -0.287 OA
+ATOM   2577  CB  GLU A 499     -15.435  55.382  28.980  1.00 86.36     0.044 C 
+ATOM   2578  CG  GLU A 499     -16.854  55.784  29.370  1.00 87.39     0.116 C 
+ATOM   2579  CD  GLU A 499     -17.743  54.590  29.672  1.00 88.29     0.172 C 
+ATOM   2580  OE1 GLU A 499     -17.551  53.964  30.738  1.00 89.34    -0.648 OA
+ATOM   2581  OE2 GLU A 499     -18.627  54.272  28.849  1.00 87.77    -0.648 OA
+ATOM   2582  H   GLU A 499     -15.254  53.517  26.478  1.00 85.39     0.163 HD