changeset 2:18dec59e29ae draft

planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
author bgruening
date Fri, 03 Jun 2016 16:49:49 -0400
parents d9ee79230d31
children 65ffed035ca8
files docking.xml prepare_ligand.xml test-data/3u1i_for_DM.pdbqt test-data/NuBBE_1_obabel_3D.mol2 test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.log test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.pdbqt test-data/config_complexo_dm.txt
diffstat 7 files changed, 3370 insertions(+), 198 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/docking.xml	Fri Jun 03 16:49:49 2016 -0400
@@ -0,0 +1,171 @@
+<tool id="docking" name="Docking" version="0.1.0">
+    <description>- Tool to running molecular docking with Autodock Vina</description>
+    <requirements>
+        <requirement type="package" version="1.1.2">autodock-vina</requirement>
+    </requirements>
+    <stdio>
+        <exit_code range="1" />
+    </stdio>
+    <command><![CDATA[
+        vina --config "$box" --receptor "$receptor" --ligand "$ligand" --out "$file_output1" --log "$file_output2"
+    ]]></command>
+    <inputs>
+        <param type="data" name="box" format="txt" label="Box configuration: " help="Select a text file with the box configurations" />
+        <param type="data" name="receptor" format="pdbqt" label="Receptor: " help="Select a receptor pdbqt file" />
+        <param type="data" name="ligand" format="pdbqt"  label="Ligand: " help="Select a ligand pdbqt file" />
+    </inputs>
+    <outputs>
+        <data name="file_output1" format="pdbqt" label="#echo (os.path.splitext (str($ligand.name))[0]) + '_-_' + (os.path.splitext (str($receptor.name))[0])#.pdbqt" />
+        <data name="file_output2" format="txt" label="#echo (os.path.splitext (str($ligand.name))[0]) + '_-_' + (os.path.splitext (str($receptor.name))[0])#.log" />
+    </outputs>
+    <tests>
+        <test>
+            <param name="box" value="config_complexo_dm.txt"/>
+            <param name="receptor" value="3u1i_for_DM.pdbqt"/>
+            <param name="ligand" value="NuBBE_1_obabel_3D.pdbqt"/>
+            <output name="file_output1" file="NuBBE_1_obabel_3D_-_3u1i_for_DM.pdbqt"/>
+            <output name="file_output2" file="NuBBE_1_obabel_3D_-_3u1i_for_DM.log"/>
+        </test>
+    </tests>
+    <help><![CDATA[
+        ** What it does? **
+
+        This tool performs molecular docking with Autodock Vina program.
+
+        ** inputs **
+
+        Three inputs are required for use this tools. The first is a text file with the box configurations, this file looks like the following example:
+
+        size_x =  20.00
+        size_y =  18.40
+        size_z =  23.60
+        center_x =  70.92
+        center_y =  70.57
+        center_z =  36.86
+        num_modes = 9999
+        energy_range = 9999
+        exhaustiveness = 10
+        cpu = 4
+        seed = 1
+
+        Where the parameters size_x, size_y, size_z, center_x, center_y and center_z  are coordinates of the binding site. 
+        The parameters num_modes, energy_range, exhaustiveness, cpu and seed are autodock vina configurations to execute the algorithm.
+
+        The second input is a receptor file (pdbqt) what is a output of the prepare receptor tool.
+        The last input is a ligand file (pdbqt) what is a output of the prepare ligand tool.
+
+        ** outputs **
+
+        Two outputs are generated by this tool. The first is a pdbqt file with the molecule structure resulting of the molecular docking, this file looks like the following example:
+
+        MODEL 1
+        REMARK VINA RESULT:      -0.0      0.000      0.000
+        REMARK  9 active torsions:
+        REMARK  status: ('A' for Active; 'I' for Inactive)
+        REMARK    1  A    between atoms: C_2  and  O_3 
+        REMARK    2  A    between atoms: C_2  and  C_14 
+        REMARK    3  A    between atoms: O_3  and  C_4 
+        REMARK    4  A    between atoms: C_4  and  C_5 
+        REMARK    5  A    between atoms: C_6  and  C_8 
+        REMARK    6  A    between atoms: C_8  and  C_9 
+        REMARK    7  A    between atoms: C_9  and  C_10 
+        REMARK    8  A    between atoms: C_16  and  O_17 
+        REMARK    9  A    between atoms: C_19  and  O_20 
+        ROOT
+        ATOM      1  O   LIG d   1      72.801  71.157  37.352  0.00  0.00    -0.259 OA
+        ATOM      2  C   LIG d   1      73.413  72.112  37.794  0.00  0.00     0.293 C 
+        ENDROOT
+        BRANCH   2   3
+        ATOM      3  O   LIG d   1      72.912  73.321  38.144  0.00  0.00    -0.314 OA
+        BRANCH   3   4
+        ATOM      4  C   LIG d   1      71.868  73.332  39.120  0.00  0.00     0.206 C 
+        BRANCH   4   5
+        ATOM      5  C   LIG d   1      72.522  73.555  40.453  0.00  0.00     0.002 C 
+        ATOM      6  C   LIG d   1      72.762  72.629  41.405  0.00  0.00    -0.085 C 
+        ATOM      7  C   LIG d   1      72.390  71.176  41.274  0.00  0.00     0.043 C 
+        BRANCH   6   8
+        ATOM      8  C   LIG d   1      73.435  73.012  42.714  0.00  0.00     0.037 C 
+        BRANCH   8   9
+        ATOM      9  C   LIG d   1      74.184  74.348  42.631  0.00  0.00     0.031 C 
+        BRANCH   9  10
+        ATOM     10  C   LIG d   1      75.668  74.175  42.431  0.00  0.00    -0.024 C 
+        ATOM     11  C   LIG d   1      76.399  74.547  41.360  0.00  0.00    -0.091 C 
+        ATOM     12  C   LIG d   1      75.833  75.151  40.104  0.00  0.00     0.042 C 
+        ATOM     13  C   LIG d   1      77.897  74.373  41.339  0.00  0.00     0.042 C 
+        ENDBRANCH   9  10
+        ENDBRANCH   8   9
+        ENDBRANCH   6   8
+        ENDBRANCH   4   5
+        ENDBRANCH   3   4
+        ENDBRANCH   2   3
+        BRANCH   2  14
+        ATOM     14  C   LIG d   1      74.882  72.132  38.012  0.00  0.00     0.042 A 
+        ATOM     15  C   LIG d   1      75.732  72.845  37.153  0.00  0.00     0.057 A 
+        ATOM     16  C   LIG d   1      77.101  72.826  37.385  0.00  0.00     0.099 A 
+        ATOM     17  C   LIG d   1      77.623  72.116  38.462  0.00  0.00     0.098 A 
+        ATOM     18  C   LIG d   1      76.791  71.422  39.330  0.00  0.00     0.040 A 
+        ATOM     19  C   LIG d   1      75.412  71.432  39.110  0.00  0.00     0.020 A 
+        BRANCH  16  20
+        ATOM     20  O   LIG d   1      77.978  73.498  36.578  0.00  0.00    -0.358 OA
+        ATOM     21  HO  LIG d   1      77.680  74.093  35.900  1.00  0.00     0.217 HD
+        ENDBRANCH  16  20
+        BRANCH  17  22
+        ATOM     22  O   LIG d   1      78.971  72.100  38.675  0.00  0.00    -0.358 OA
+        ATOM     23  HO  LIG d   1      79.541  71.651  38.060  1.00  0.00     0.217 HD
+        ENDBRANCH  17  22
+        ENDBRANCH   2  14
+        TORSDOF 9
+        ENDMDL 
+
+        The last is a log file with the binding affinity scores, this file looks like the following example:
+
+        -----------------------------------------------------------------
+         If you used AutoDock Vina in your work, please cite:          
+                                                                       
+         O. Trott, A. J. Olson,                                        
+         AutoDock Vina: improving the speed and accuracy of docking    
+         with a new scoring function, efficient optimization and       
+         multithreading, Journal of Computational Chemistry 31 (2010)  
+         455-461                                                       
+                                                                       
+         DOI 10.1002/jcc.21334                                         
+                                                                       
+         Please see http://vina.scripps.edu for more information.      
+        ------------------------------------------------------------------
+
+        Reading input ... done.
+        Setting up the scoring function ... done.
+        Analyzing the binding site ... done.
+        Using random seed: 1899908181
+        Performing search ... done.
+        Refining results ... done.
+
+        mode |   affinity | dist from best mode
+             | (kcal/mol) | rmsd l.b.| rmsd u.b.
+        -----+------------+----------+----------
+           1         -0.0      0.000      0.000
+           2         -0.0      2.046      2.443
+           3         -0.0      5.896      7.949
+           4         -0.0      2.518      3.100
+           5         -0.0      2.417      4.527
+           6         -0.0      5.686      7.689
+           7         -0.0      2.828      4.792
+           8         -0.0      5.547      7.086
+           9         -0.0      7.388      9.966
+          10         -0.0      7.877     11.352
+          11         -0.0      8.203     10.157
+          12         -0.0      5.163      7.653
+          13         -0.0      3.093      6.011
+          14         -0.0      7.998     11.146
+          15         -0.0      7.015     10.108
+          16         -0.0      8.795     11.682
+          17         -0.0      7.317     10.367
+          18          0.0      3.274      4.160
+          19          0.0     10.286     12.001
+          20          0.0      3.566      5.349
+        Writing output ... done.
+    ]]></help>
+    <citations>
+        <citation type="doi">10.1002/jcc.21334</citation>
+    </citations>
+</tool>
\ No newline at end of file
--- a/prepare_ligand.xml	Fri Jun 03 16:49:02 2016 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,148 +0,0 @@
-<tool id="prepare_ligand" name="Prepare ligand" version="0.1.0">
-    <description>- Tool to prepare ligand for Autodock Vina</description>
-    <requirements>
-        <requirement type="package" version="1.5.6">mgltools</requirement>
-    </requirements>
-    <stdio>
-        <exit_code range="1" />
-    </stdio>
-    <command><![CDATA[
-        ln -s $ligand ./ligand.mol2 && prepare_ligand4.py -l ./ligand.mol2 -v -o "$file_output" -U nphs_lps -A hydrogens
-    ]]></command>
-    <inputs>
-        <param type="data" name="ligand" format="mol2" label="Ligand: " help="Select a mol2 file." />
-    </inputs>
-    <outputs>
-        <data name="file_output" format="pdbqt" label="#echo os.path.splitext (str($ligand.name))[0]#.pdbqt" />
-    </outputs>
-    <tests>
-        <test>
-            <param name="ligand" value="NuBBE_1_obabel_3D.mol2"/>
-            <output name="file_output" file="NuBBE_1_obabel_3D.pdbqt"/>
-        </test>
-    </tests>
-    <help><![CDATA[
-        ** What it does? **
-
-        This tool uses the MGLTools programming packages to convert a mol2 molecule file to pdbqt molecule file, what is the Autodock Vina program uses to perform molecular docking. 
-
-        ** input **
-
-        It's required at least one mol2 dataset in history, what is informed in ligand field, for use the tool. The mol2 molecule file looks like the following example:
-
-        @<TRIPOS>MOLECULE
-        NuBBE_1
-         21 21 0 0 0
-        SMALL
-        GASTEIGER
-
-        @<TRIPOS>ATOM
-              1 O          -0.9469   -0.4359   -3.2099 O.2     1  LIG1       -0.2449
-              2 C          -1.2069    0.2449   -2.2351 C.2     1  LIG1        0.3396
-              3 O          -1.9353   -0.1138   -1.1515 O.3     1  LIG1       -0.4570
-              4 C          -2.3385   -1.4828   -1.0650 C.3     1  LIG1        0.1113
-              5 C          -1.7447   -2.0319    0.2001 C.2     1  LIG1       -0.0480
-              6 C          -0.5501   -2.6439    0.3381 C.2     1  LIG1       -0.0731
-              7 C           0.4046   -2.8855   -0.8015 C.3     1  LIG1       -0.0437
-              8 C          -0.0862   -3.1529    1.6937 C.3     1  LIG1       -0.0285
-              9 C           0.7304   -2.1137    2.4728 C.3     1  LIG1       -0.0308
-             10 C           1.1870   -2.6184    3.8183 C.2     1  LIG1       -0.0850
-             11 C           2.3521   -3.2333    4.1099 C.2     1  LIG1       -0.0796
-             12 C           3.4007   -3.6048    3.0986 C.3     1  LIG1       -0.0440
-             13 C           2.6989   -3.6136    5.5272 C.3     1  LIG1       -0.0440
-             14 C          -0.7776    1.6572   -2.0661 C.ar    1  LIG1        0.0627
-             15 C          -0.6402    2.2240   -0.7903 C.ar    1  LIG1       -0.0026
-             16 C          -0.2486    3.5509   -0.6768 C.ar    1  LIG1        0.1590
-             17 O          -0.1045    4.1587    0.5397 O.3     1  LIG1       -0.5033
-             18 C           0.0124    4.3080   -1.8161 C.ar    1  LIG1        0.1583
-             19 O           0.3891    5.6141   -1.6913 O.3     1  LIG1       -0.5033
-             20 C          -0.1020    3.7535   -3.0825 C.ar    1  LIG1       -0.0158
-             21 C          -0.4936    2.4191   -3.2122 C.ar    1  LIG1       -0.0441
-        @<TRIPOS>BOND
-             1     1     2    2
-             2     2     3    1
-             3     3     4    1
-             4     4     5    1
-             5     5     6    2
-             6     6     7    1
-             7     6     8    1
-             8     8     9    1
-             9     9    10    1
-            10    10    11    2
-            11    11    12    1
-            12    11    13    1
-            13     2    14    1
-            14    14    15   ar
-            15    15    16   ar
-            16    16    17    1
-            17    16    18   ar
-            18    18    19    1
-            19    18    20   ar
-            20    20    21   ar
-            21    14    21   ar
-
-        ** output **
-
-        The output is a pdbqt molecule file converted from a mol2 molecule file. The pdbqt molecule file looks like the following example:
-
-        REMARK  9 active torsions:
-        REMARK  status: ('A' for Active; 'I' for Inactive)
-        REMARK    1  A    between atoms: C_2  and  O_3 
-        REMARK    2  A    between atoms: C_2  and  C_14 
-        REMARK    3  A    between atoms: O_3  and  C_4 
-        REMARK    4  A    between atoms: C_4  and  C_5 
-        REMARK    5  A    between atoms: C_6  and  C_8 
-        REMARK    6  A    between atoms: C_8  and  C_9 
-        REMARK    7  A    between atoms: C_9  and  C_10 
-        REMARK    8  A    between atoms: C_16  and  O_17 
-        REMARK    9  A    between atoms: C_19  and  O_20 
-        ROOT
-        ATOM      1  O   LIG d   1      -0.947  -0.436  -3.210  0.00  0.00    -0.259 OA
-        ATOM      2  C   LIG d   1      -1.207   0.245  -2.235  0.00  0.00     0.293 C 
-        ENDROOT
-        BRANCH   2   3
-        ATOM      3  O   LIG d   1      -1.935  -0.114  -1.151  0.00  0.00    -0.314 OA
-        BRANCH   3   4
-        ATOM      4  C   LIG d   1      -2.338  -1.483  -1.065  0.00  0.00     0.206 C 
-        BRANCH   4   5
-        ATOM      5  C   LIG d   1      -1.745  -2.032   0.200  0.00  0.00     0.002 C 
-        ATOM      6  C   LIG d   1      -0.550  -2.644   0.338  0.00  0.00    -0.085 C 
-        ATOM      7  C   LIG d   1       0.405  -2.885  -0.801  0.00  0.00     0.043 C 
-        BRANCH   6   8
-        ATOM      8  C   LIG d   1      -0.086  -3.153   1.694  0.00  0.00     0.037 C 
-        BRANCH   8   9
-        ATOM      9  C   LIG d   1       0.730  -2.114   2.473  0.00  0.00     0.031 C 
-        BRANCH   9  10
-        ATOM     10  C   LIG d   1       1.187  -2.618   3.818  0.00  0.00    -0.024 C 
-        ATOM     11  C   LIG d   1       2.352  -3.233   4.110  0.00  0.00    -0.091 C 
-        ATOM     12  C   LIG d   1       3.401  -3.605   3.099  0.00  0.00     0.042 C 
-        ATOM     13  C   LIG d   1       2.699  -3.614   5.527  0.00  0.00     0.042 C 
-        ENDBRANCH   9  10
-        ENDBRANCH   8   9
-        ENDBRANCH   6   8
-        ENDBRANCH   4   5
-        ENDBRANCH   3   4
-        ENDBRANCH   2   3
-        BRANCH   2  14
-        ATOM     14  C   LIG d   1      -0.778   1.657  -2.066  0.00  0.00     0.042 A 
-        ATOM     15  C   LIG d   1      -0.640   2.224  -0.790  0.00  0.00     0.057 A 
-        ATOM     16  C   LIG d   1      -0.249   3.551  -0.677  0.00  0.00     0.099 A 
-        ATOM     17  C   LIG d   1       0.012   4.308  -1.816  0.00  0.00     0.098 A 
-        ATOM     18  C   LIG d   1      -0.102   3.753  -3.083  0.00  0.00     0.040 A 
-        ATOM     19  C   LIG d   1      -0.494   2.419  -3.212  0.00  0.00     0.020 A 
-        BRANCH  16  20
-        ATOM     20  O   LIG d   1      -0.104   4.159   0.540  0.00  0.00    -0.358 OA
-        ATOM     21  HO  LIG d   1       0.164   5.067   0.617  1.00  0.00     0.217 HD
-        ENDBRANCH  16  20
-        BRANCH  17  22
-        ATOM     22  O   LIG d   1       0.389   5.614  -1.691  0.00  0.00    -0.358 OA
-        ATOM     23  HO  LIG d   1       0.567   6.131  -2.469  1.00  0.00     0.217 HD
-        ENDBRANCH  17  22
-        ENDBRANCH   2  14
-        TORSDOF 9
-
-    ]]></help>
-    <citations>
-        <citation type="doi">10.1002/jcc.21334</citation>
-    </citations>
-</tool>
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/3u1i_for_DM.pdbqt	Fri Jun 03 16:49:49 2016 -0400
@@ -0,0 +1,1983 @@
+ATOM      1  C   ACE A  49       7.007  -4.529   9.096  1.00  0.00     0.214 C 
+ATOM      2  O   ACE A  49       7.822  -3.710   8.650  1.00  0.00    -0.274 OA
+ATOM      3  CH3 ACE A  49       6.132  -5.342   8.166  1.00  0.00     0.117 C 
+ATOM      4  N   ASP A  50       6.886  -4.713  10.549  1.00 65.94    -0.348 N 
+ATOM      5  HN  ASP A  50       6.246  -5.360  11.009  1.00  0.00     0.163 HD
+ATOM      6  CA  ASP A  50       7.845  -3.806  11.248  1.00 64.98     0.186 C 
+ATOM      7  C   ASP A  50       8.508  -4.537  12.430  1.00 62.63     0.241 C 
+ATOM      8  O   ASP A  50       7.898  -5.423  13.032  1.00 63.05    -0.271 OA
+ATOM      9  CB  ASP A  50       7.146  -2.511  11.685  1.00 66.87     0.147 C 
+ATOM     10  CG  ASP A  50       8.017  -1.267  11.465  1.00 68.22     0.175 C 
+ATOM     11  OD1 ASP A  50       9.140  -1.204  12.030  1.00 67.77    -0.648 OA
+ATOM     12  OD2 ASP A  50       7.570  -0.351  10.729  1.00 69.97    -0.648 OA
+ATOM     13  N   LEU A  51       9.760  -4.189  12.730  1.00 60.07    -0.346 N 
+ATOM     14  HN  LEU A  51      10.177  -3.384  12.264  1.00  0.00     0.163 HD
+ATOM     15  CA  LEU A  51      10.551  -4.934  13.712  1.00 57.24     0.177 C 
+ATOM     16  C   LEU A  51      10.592  -4.245  15.069  1.00 56.84     0.241 C 
+ATOM     17  O   LEU A  51      10.689  -3.020  15.157  1.00 57.09    -0.271 OA
+ATOM     18  CB  LEU A  51      11.979  -5.179  13.205  1.00 55.78     0.038 C 
+ATOM     19  CG  LEU A  51      12.250  -6.074  11.987  1.00 54.47    -0.020 C 
+ATOM     20  CD1 LEU A  51      13.717  -6.000  11.623  1.00 52.72     0.009 C 
+ATOM     21  CD2 LEU A  51      11.857  -7.523  12.233  1.00 53.53     0.009 C 
+ATOM     22  N   THR A  52      10.527  -5.061  16.117  1.00 55.68    -0.344 N 
+ATOM     23  HN  THR A  52      10.475  -6.064  15.941  1.00  0.00     0.163 HD
+ATOM     24  CA  THR A  52      10.525  -4.607  17.507  1.00 55.35     0.205 C 
+ATOM     25  C   THR A  52      11.729  -5.165  18.262  1.00 53.35     0.243 C 
+ATOM     26  O   THR A  52      12.413  -6.076  17.786  1.00 52.40    -0.271 OA
+ATOM     27  CB  THR A  52       9.185  -4.964  18.195  1.00 56.95     0.146 C 
+ATOM     28  CG2 THR A  52       9.344  -5.211  19.697  1.00 57.60     0.042 C 
+ATOM     29  OG1 THR A  52       8.263  -3.881  18.000  1.00 59.52    -0.393 OA
+ATOM     30  HG1 THR A  52       7.441  -4.100  18.422  1.00  0.00     0.210 HD
+ATOM     31  N   VAL A  53      11.995  -4.605  19.433  1.00 52.78    -0.346 N 
+ATOM     32  HN  VAL A  53      11.340  -3.921  19.813  1.00  0.00     0.163 HD
+ATOM     33  CA  VAL A  53      13.184  -4.932  20.191  1.00 50.89     0.180 C 
+ATOM     34  C   VAL A  53      12.790  -5.088  21.663  1.00 51.45     0.241 C 
+ATOM     35  O   VAL A  53      12.137  -4.217  22.224  1.00 52.72    -0.271 OA
+ATOM     36  CB  VAL A  53      14.252  -3.824  19.943  1.00 50.64     0.009 C 
+ATOM     37  CG1 VAL A  53      15.024  -3.484  21.172  1.00 51.07     0.012 C 
+ATOM     38  CG2 VAL A  53      15.176  -4.211  18.809  1.00 48.66     0.012 C 
+ATOM     39  N   GLU A  54      13.149  -6.211  22.281  1.00 50.29    -0.346 N 
+ATOM     40  HN  GLU A  54      13.637  -6.942  21.764  1.00  0.00     0.163 HD
+ATOM     41  CA  GLU A  54      12.846  -6.399  23.696  1.00 50.84     0.177 C 
+ATOM     42  C   GLU A  54      14.024  -6.935  24.512  1.00 49.31     0.241 C 
+ATOM     43  O   GLU A  54      14.646  -7.934  24.159  1.00 47.75    -0.271 OA
+ATOM     44  CB  GLU A  54      11.551  -7.200  23.896  1.00 51.87     0.045 C 
+ATOM     45  CG  GLU A  54      11.689  -8.703  23.982  1.00 53.50     0.116 C 
+ATOM     46  CD  GLU A  54      10.417  -9.381  24.495  1.00 58.29     0.172 C 
+ATOM     47  OE1 GLU A  54      10.519 -10.418  25.200  1.00 59.29    -0.648 OA
+ATOM     48  OE2 GLU A  54       9.313  -8.875  24.194  1.00 60.50    -0.648 OA
+ATOM     49  N   LYS A  55      14.318  -6.231  25.596  1.00 49.81    -0.346 N 
+ATOM     50  HN  LYS A  55      13.725  -5.432  25.818  1.00  0.00     0.163 HD
+ATOM     51  CA  LYS A  55      15.435  -6.521  26.496  1.00 49.61     0.176 C 
+ATOM     52  C   LYS A  55      15.433  -7.962  27.023  1.00 49.10     0.241 C 
+ATOM     53  O   LYS A  55      14.388  -8.498  27.398  1.00 49.80    -0.271 OA
+ATOM     54  CB  LYS A  55      15.430  -5.512  27.656  1.00 51.67     0.035 C 
+ATOM     55  CG  LYS A  55      16.444  -5.782  28.764  1.00 53.15     0.004 C 
+ATOM     56  CD  LYS A  55      17.798  -5.138  28.513  1.00 52.59     0.027 C 
+ATOM     57  CE  LYS A  55      18.695  -5.400  29.717  1.00 54.63     0.229 C 
+ATOM     58  NZ  LYS A  55      19.546  -4.231  30.076  1.00 55.64    -0.079 N 
+ATOM     59  HZ1 LYS A  55      20.146  -4.406  30.882  1.00  0.00     0.274 HD
+ATOM     60  HZ2 LYS A  55      18.976  -3.397  30.221  1.00  0.00     0.274 HD
+ATOM     61  HZ3 LYS A  55      20.095  -3.921  29.274  1.00  0.00     0.274 HD
+ATOM     62  N   ALA A  56      16.608  -8.585  27.042  1.00 47.34    -0.346 N 
+ATOM     63  HN  ALA A  56      17.456  -8.073  26.801  1.00  0.00     0.163 HD
+ATOM     64  CA  ALA A  56      16.692  -9.984  27.402  1.00 47.02     0.172 C 
+ATOM     65  C   ALA A  56      17.664 -10.247  28.531  1.00 47.52     0.240 C 
+ATOM     66  O   ALA A  56      17.369 -11.035  29.425  1.00 48.03    -0.271 OA
+ATOM     67  CB  ALA A  56      17.063 -10.823  26.188  1.00 45.30     0.042 C 
+ATOM     68  N   ALA A  57      18.831  -9.614  28.472  1.00 47.40    -0.346 N 
+ATOM     69  HN  ALA A  57      18.996  -8.942  27.723  1.00  0.00     0.163 HD
+ATOM     70  CA  ALA A  57      19.878  -9.857  29.450  1.00 48.38     0.172 C 
+ATOM     71  C   ALA A  57      20.936  -8.768  29.396  1.00 49.22     0.240 C 
+ATOM     72  O   ALA A  57      20.924  -7.918  28.499  1.00 48.59    -0.271 OA
+ATOM     73  CB  ALA A  57      20.517 -11.220  29.217  1.00 47.05     0.042 C 
+ATOM     74  N   ASP A  58      21.845  -8.804  30.367  1.00 50.95    -0.346 N 
+ATOM     75  HN  ASP A  58      21.740  -9.493  31.112  1.00  0.00     0.163 HD
+ATOM     76  CA  ASP A  58      22.977  -7.903  30.407  1.00 52.21     0.186 C 
+ATOM     77  C   ASP A  58      24.199  -8.608  29.832  1.00 51.46     0.241 C 
+ATOM     78  O   ASP A  58      24.271  -9.834  29.816  1.00 50.73    -0.271 OA
+ATOM     79  CB  ASP A  58      23.244  -7.450  31.837  1.00 54.35     0.147 C 
+ATOM     80  CG  ASP A  58      22.032  -6.781  32.479  1.00 57.96     0.175 C 
+ATOM     81  OD1 ASP A  58      21.537  -5.747  31.958  1.00 60.34    -0.648 OA
+ATOM     82  OD2 ASP A  58      21.585  -7.283  33.532  1.00 61.68    -0.648 OA
+ATOM     83  N   VAL A  59      25.159  -7.818  29.361  1.00 51.93    -0.346 N 
+ATOM     84  HN  VAL A  59      25.021  -6.808  29.389  1.00  0.00     0.163 HD
+ATOM     85  CA  VAL A  59      26.402  -8.342  28.806  1.00 51.47     0.180 C 
+ATOM     86  C   VAL A  59      27.371  -8.648  29.947  1.00 52.93     0.241 C 
+ATOM     87  O   VAL A  59      28.218  -7.826  30.311  1.00 54.27    -0.271 OA
+ATOM     88  CB  VAL A  59      27.017  -7.351  27.785  1.00 51.18     0.009 C 
+ATOM     89  CG1 VAL A  59      28.341  -7.871  27.245  1.00 51.14     0.012 C 
+ATOM     90  CG2 VAL A  59      26.045  -7.102  26.641  1.00 49.80     0.012 C 
+ATOM     91  N   THR A  60      27.234  -9.839  30.516  1.00 53.06    -0.344 N 
+ATOM     92  HN  THR A  60      26.563 -10.502  30.128  1.00  0.00     0.163 HD
+ATOM     93  CA  THR A  60      28.019 -10.220  31.680  1.00 54.65     0.205 C 
+ATOM     94  C   THR A  60      28.498 -11.657  31.566  1.00 53.64     0.243 C 
+ATOM     95  O   THR A  60      27.740 -12.545  31.181  1.00 52.52    -0.271 OA
+ATOM     96  CB  THR A  60      27.218 -10.031  33.009  1.00 56.79     0.146 C 
+ATOM     97  CG2 THR A  60      27.313  -8.588  33.521  1.00 58.74     0.042 C 
+ATOM     98  OG1 THR A  60      25.836 -10.335  32.787  1.00 57.23    -0.393 OA
+ATOM     99  HG1 THR A  60      25.349 -10.220  33.595  1.00  0.00     0.210 HD
+ATOM    100  N   TRP A  61      29.768 -11.866  31.896  1.00 54.07    -0.346 N 
+ATOM    101  HN  TRP A  61      30.345 -11.055  32.120  1.00  0.00     0.163 HD
+ATOM    102  CA  TRP A  61      30.384 -13.182  31.957  1.00 53.78     0.175 C 
+ATOM    103  C   TRP A  61      29.875 -13.914  33.193  1.00 55.30     0.224 C 
+ATOM    104  O   TRP A  61      30.037 -13.379  34.289  1.00 57.23    -0.277 OA
+ATOM    105  CB  TRP A  61      31.889 -12.959  32.077  1.00 54.41     0.075 C 
+ATOM    106  CG  TRP A  61      32.745 -14.175  32.125  1.00 53.97    -0.028 A 
+ATOM    107  CD1 TRP A  61      33.064 -14.906  33.228  1.00 54.41     0.096 A 
+ATOM    108  CD2 TRP A  61      33.447 -14.777  31.026  1.00 52.46    -0.002 A 
+ATOM    109  CE2 TRP A  61      34.159 -15.881  31.542  1.00 52.74     0.042 A 
+ATOM    110  CE3 TRP A  61      33.541 -14.492  29.656  1.00 50.42     0.014 A 
+ATOM    111  NE1 TRP A  61      33.909 -15.932  32.888  1.00 53.79    -0.365 N 
+ATOM    112  HE1 TRP A  61      34.290 -16.623  33.534  1.00  0.00     0.165 HD
+ATOM    113  CZ2 TRP A  61      34.951 -16.708  30.736  1.00 51.57     0.030 A 
+ATOM    114  CZ3 TRP A  61      34.332 -15.312  28.854  1.00 49.96     0.001 A 
+ATOM    115  CH2 TRP A  61      35.025 -16.408  29.399  1.00 50.68     0.002 A 
+ATOM    116  N   GLU A  62      29.235 -15.087  33.057  1.00 54.50    -0.225 NA
+ATOM    117  CA AGLU A  62      28.880 -15.846  34.258  0.50 56.20     0.151 C 
+ATOM    118  CA BGLU A  62      28.856 -15.871  34.240  0.50 55.95     0.151 C 
+ATOM    119  C   GLU A  62      29.941 -16.877  34.625  1.00 56.78     0.178 C 
+ATOM    120  O   GLU A  62      30.438 -17.622  33.778  1.00 55.13    -0.280 OA
+ATOM    121  CB AGLU A  62      27.436 -16.401  34.272  0.50 55.89     0.040 C 
+ATOM    122  CB BGLU A  62      27.470 -16.533  34.112  0.50 55.29     0.040 C 
+ATOM    123  CG AGLU A  62      26.891 -16.966  32.975  0.50 55.13     0.115 C 
+ATOM    124  CG BGLU A  62      27.419 -17.866  33.369  0.50 54.25     0.115 C 
+ATOM    125  CD AGLU A  62      25.357 -17.085  32.971  0.50 56.34     0.172 C 
+ATOM    126  CD BGLU A  62      26.500 -18.881  34.039  0.50 54.71     0.172 C 
+ATOM    127  OE1AGLU A  62      24.823 -18.046  32.362  0.50 55.24    -0.648 OA
+ATOM    128  OE2AGLU A  62      24.687 -16.217  33.579  0.50 57.15    -0.648 OA
+ATOM    129  OE1BGLU A  62      25.377 -19.107  33.537  0.50 53.86    -0.648 OA
+ATOM    130  OE2BGLU A  62      26.903 -19.450  35.075  0.50 56.43    -0.648 OA
+ATOM    131  N   GLU A  63      30.289 -16.876  35.909  1.00 59.31    -0.352 N 
+ATOM    132  HN  GLU A  63      29.734 -16.314  36.554  1.00  0.00     0.163 HD
+ATOM    133  CA  GLU A  63      31.418 -17.630  36.454  1.00 60.91     0.176 C 
+ATOM    134  C   GLU A  63      31.374 -19.158  36.309  1.00 60.10     0.241 C 
+ATOM    135  O   GLU A  63      32.360 -19.777  35.898  1.00 60.31    -0.271 OA
+ATOM    136  CB  GLU A  63      31.642 -17.219  37.911  1.00 63.91     0.045 C 
+ATOM    137  CG  GLU A  63      31.901 -15.712  38.066  1.00 66.72     0.116 C 
+ATOM    138  CD  GLU A  63      32.033 -15.258  39.510  1.00 72.67     0.172 C 
+ATOM    139  OE1 GLU A  63      31.946 -16.109  40.431  1.00 75.89    -0.648 OA
+ATOM    140  OE2 GLU A  63      32.226 -14.039  39.724  1.00 74.54    -0.648 OA
+ATOM    141  N   GLU A  64      30.250 -19.785  36.617  1.00 59.24    -0.346 N 
+ATOM    142  HN  GLU A  64      29.417 -19.267  36.897  1.00  0.00     0.163 HD
+ATOM    143  CA  GLU A  64      30.241 -21.242  36.543  1.00 58.15     0.177 C 
+ATOM    144  C   GLU A  64      29.492 -21.754  35.306  1.00 55.35     0.241 C 
+ATOM    145  O   GLU A  64      28.672 -22.670  35.381  1.00 55.76    -0.271 OA
+ATOM    146  CB  GLU A  64      29.769 -21.843  37.870  1.00 60.07     0.045 C 
+ATOM    147  CG  GLU A  64      30.695 -21.454  39.037  1.00 63.27     0.116 C 
+ATOM    148  CD  GLU A  64      30.317 -22.082  40.371  1.00 67.53     0.172 C 
+ATOM    149  OE1 GLU A  64      29.225 -22.680  40.463  1.00 68.43    -0.648 OA
+ATOM    150  OE2 GLU A  64      31.113 -21.972  41.337  1.00 70.03    -0.648 OA
+ATOM    151  N   ALA A  65      29.807 -21.153  34.161  1.00 52.62    -0.346 N 
+ATOM    152  HN  ALA A  65      30.560 -20.465  34.164  1.00  0.00     0.163 HD
+ATOM    153  CA  ALA A  65      29.123 -21.434  32.899  1.00 49.66     0.172 C 
+ATOM    154  C   ALA A  65      29.403 -22.834  32.377  1.00 48.84     0.240 C 
+ATOM    155  O   ALA A  65      30.526 -23.338  32.486  1.00 49.19    -0.271 OA
+ATOM    156  CB  ALA A  65      29.513 -20.421  31.860  1.00 47.95     0.042 C 
+ATOM    157  N   GLU A  66      28.372 -23.454  31.810  1.00 47.36    -0.346 N 
+ATOM    158  HN  GLU A  66      27.454 -23.011  31.835  1.00  0.00     0.163 HD
+ATOM    159  CA  GLU A  66      28.514 -24.743  31.156  1.00 46.55     0.177 C 
+ATOM    160  C   GLU A  66      29.504 -24.582  30.011  1.00 44.39     0.241 C 
+ATOM    161  O   GLU A  66      29.393 -23.625  29.226  1.00 44.16    -0.271 OA
+ATOM    162  CB  GLU A  66      27.154 -25.238  30.647  1.00 46.56     0.045 C 
+ATOM    163  CG  GLU A  66      27.210 -26.553  29.845  1.00 49.84     0.116 C 
+ATOM    164  CD  GLU A  66      25.845 -27.017  29.308  1.00 55.31     0.172 C 
+ATOM    165  OE1 GLU A  66      24.824 -26.947  30.052  1.00 57.42    -0.648 OA
+ATOM    166  OE2 GLU A  66      25.804 -27.484  28.138  1.00 56.67    -0.648 OA
+ATOM    167  N   GLN A  67      30.489 -25.480  29.941  1.00 43.09    -0.346 N 
+ATOM    168  HN  GLN A  67      30.562 -26.188  30.672  1.00  0.00     0.163 HD
+ATOM    169  CA  GLN A  67      31.466 -25.485  28.855  1.00 40.79     0.177 C 
+ATOM    170  C   GLN A  67      31.056 -26.498  27.810  1.00 40.00     0.241 C 
+ATOM    171  O   GLN A  67      30.545 -27.575  28.132  1.00 40.30    -0.271 OA
+ATOM    172  CB  GLN A  67      32.866 -25.830  29.353  1.00 41.75     0.044 C 
+ATOM    173  CG  GLN A  67      33.454 -24.857  30.328  1.00 41.11     0.105 C 
+ATOM    174  CD  GLN A  67      34.584 -25.466  31.109  1.00 42.72     0.215 C 
+ATOM    175  NE2 GLN A  67      35.329 -26.350  30.469  1.00 44.44    -0.370 N 
+ATOM    176 1HE2 GLN A  67      35.161 -26.608  29.497  1.00  0.00     0.159 HD
+ATOM    177 2HE2 GLN A  67      36.096 -26.763  30.999  1.00  0.00     0.159 HD
+ATOM    178  OE1 GLN A  67      34.787 -25.155  32.281  1.00 43.79    -0.274 OA
+ATOM    179  N   THR A  68      31.280 -26.155  26.550  1.00 38.87    -0.344 N 
+ATOM    180  HN  THR A  68      31.787 -25.295  26.343  1.00  0.00     0.163 HD
+ATOM    181  CA  THR A  68      30.811 -26.991  25.462  1.00 38.80     0.205 C 
+ATOM    182  C   THR A  68      31.415 -26.551  24.156  1.00 38.25     0.243 C 
+ATOM    183  O   THR A  68      31.896 -25.421  24.037  1.00 38.65    -0.271 OA
+ATOM    184  CB  THR A  68      29.253 -26.949  25.351  1.00 38.12     0.146 C 
+ATOM    185  CG2 THR A  68      28.771 -25.547  25.124  1.00 37.40     0.042 C 
+ATOM    186  OG1 THR A  68      28.824 -27.777  24.270  1.00 38.65    -0.393 OA
+ATOM    187  HG1 THR A  68      29.129 -28.665  24.414  1.00  0.00     0.210 HD
+ATOM    188  N   GLY A  69      31.385 -27.436  23.172  1.00 38.38    -0.350 N 
+ATOM    189  HN  GLY A  69      31.020 -28.372  23.350  1.00  0.00     0.163 HD
+ATOM    190  CA  GLY A  69      31.864 -27.095  21.840  1.00 38.48     0.225 C 
+ATOM    191  C   GLY A  69      33.127 -27.845  21.494  1.00 39.34     0.236 C 
+ATOM    192  O   GLY A  69      33.523 -28.750  22.212  1.00 39.78    -0.272 OA
+ATOM    193  N   VAL A  70      33.743 -27.453  20.379  1.00 40.00    -0.346 N 
+ATOM    194  HN  VAL A  70      33.383 -26.627  19.902  1.00  0.00     0.163 HD
+ATOM    195  CA  VAL A  70      34.902 -28.129  19.793  1.00 41.41     0.180 C 
+ATOM    196  C   VAL A  70      35.755 -27.063  19.116  1.00 41.69     0.241 C 
+ATOM    197  O   VAL A  70      35.232 -26.060  18.660  1.00 40.80    -0.271 OA
+ATOM    198  CB  VAL A  70      34.475 -29.190  18.706  1.00 42.10     0.009 C 
+ATOM    199  CG1 VAL A  70      35.675 -29.990  18.223  1.00 43.16     0.012 C 
+ATOM    200  CG2 VAL A  70      33.394 -30.156  19.221  1.00 41.89     0.012 C 
+ATOM    201  N   SER A  71      37.063 -27.290  19.048  1.00 43.57    -0.344 N 
+ATOM    202  HN  SER A  71      37.430 -28.139  19.478  1.00  0.00     0.163 HD
+ATOM    203  CA  SER A  71      37.996 -26.389  18.391  1.00 44.30     0.200 C 
+ATOM    204  C   SER A  71      38.427 -26.909  17.012  1.00 45.59     0.243 C 
+ATOM    205  O   SER A  71      39.373 -27.688  16.916  1.00 47.27    -0.271 OA
+ATOM    206  CB  SER A  71      39.246 -26.201  19.258  1.00 45.37     0.199 C 
+ATOM    207  OG  SER A  71      38.950 -25.442  20.412  1.00 45.59    -0.398 OA
+ATOM    208  HG  SER A  71      39.725 -25.325  20.949  1.00  0.00     0.209 HD
+ATOM    209  N   HIS A  72      37.755 -26.451  15.955  1.00 45.24    -0.346 N 
+ATOM    210  HN  HIS A  72      36.968 -25.821  16.114  1.00  0.00     0.163 HD
+ATOM    211  CA  HIS A  72      38.096 -26.812  14.570  1.00 46.53     0.182 C 
+ATOM    212  C   HIS A  72      39.124 -25.863  13.995  1.00 47.57     0.241 C 
+ATOM    213  O   HIS A  72      39.169 -24.698  14.356  1.00 47.83    -0.271 OA
+ATOM    214  CB  HIS A  72      36.852 -26.770  13.672  1.00 45.24     0.093 C 
+ATOM    215  CG  HIS A  72      35.797 -27.759  14.051  1.00 44.98     0.028 A 
+ATOM    216  CD2 HIS A  72      34.613 -27.598  14.689  1.00 44.34     0.114 A 
+ATOM    217  ND1 HIS A  72      35.894 -29.101  13.758  1.00 45.74    -0.354 N 
+ATOM    218  HD1 HIS A  72      36.676 -29.544  13.276  1.00  0.00     0.166 HD
+ATOM    219  CE1 HIS A  72      34.817 -29.726  14.198  1.00 45.63     0.180 A 
+ATOM    220  NE2 HIS A  72      34.023 -28.837  14.768  1.00 45.21    -0.360 N 
+ATOM    221  HE2 HIS A  72      33.119 -29.037  15.197  1.00  0.00     0.166 HD
+ATOM    222  N   ASN A  73      39.944 -26.357  13.087  1.00 49.51    -0.346 N 
+ATOM    223  HN  ASN A  73      39.924 -27.356  12.882  1.00  0.00     0.163 HD
+ATOM    224  CA  ASN A  73      40.875 -25.500  12.375  1.00 51.33     0.185 C 
+ATOM    225  C   ASN A  73      40.695 -25.682  10.882  1.00 51.59     0.241 C 
+ATOM    226  O   ASN A  73      41.141 -26.679  10.313  1.00 53.11    -0.271 OA
+ATOM    227  CB  ASN A  73      42.314 -25.773  12.808  1.00 53.56     0.137 C 
+ATOM    228  CG  ASN A  73      42.727 -24.917  14.002  1.00 56.24     0.217 C 
+ATOM    229  ND2 ASN A  73      42.218 -25.248  15.196  1.00 55.92    -0.370 N 
+ATOM    230 1HD2 ASN A  73      42.494 -24.676  15.994  1.00  0.00     0.159 HD
+ATOM    231 2HD2 ASN A  73      41.595 -26.045  15.328  1.00  0.00     0.159 HD
+ATOM    232  OD1 ASN A  73      43.482 -23.952  13.842  1.00 59.75    -0.274 OA
+ATOM    233  N   LEU A  74      40.028 -24.720  10.255  1.00 49.90    -0.346 N 
+ATOM    234  HN  LEU A  74      39.833 -23.844  10.739  1.00  0.00     0.163 HD
+ATOM    235  CA  LEU A  74      39.574 -24.902   8.888  1.00 49.89     0.177 C 
+ATOM    236  C   LEU A  74      40.011 -23.762   7.993  1.00 50.43     0.241 C 
+ATOM    237  O   LEU A  74      40.145 -22.632   8.446  1.00 49.93    -0.271 OA
+ATOM    238  CB  LEU A  74      38.041 -25.040   8.862  1.00 48.42     0.038 C 
+ATOM    239  CG  LEU A  74      37.501 -26.299   9.560  1.00 47.34    -0.020 C 
+ATOM    240  CD1 LEU A  74      36.102 -26.068  10.049  1.00 44.74     0.009 C 
+ATOM    241  CD2 LEU A  74      37.581 -27.537   8.667  1.00 46.68     0.009 C 
+ATOM    242  N   MET A  75      40.226 -24.070   6.721  1.00 51.67    -0.346 N 
+ATOM    243  HN  MET A  75      40.180 -25.047   6.432  1.00  0.00     0.163 HD
+ATOM    244  CA  MET A  75      40.525 -23.052   5.729  1.00 52.85     0.177 C 
+ATOM    245  C   MET A  75      39.245 -22.698   4.996  1.00 51.65     0.241 C 
+ATOM    246  O   MET A  75      38.527 -23.575   4.493  1.00 51.77    -0.271 OA
+ATOM    247  CB  MET A  75      41.602 -23.531   4.748  1.00 55.39     0.045 C 
+ATOM    248  CG  MET A  75      42.820 -24.108   5.437  1.00 58.84     0.076 C 
+ATOM    249  SD  MET A  75      44.349 -23.939   4.504  1.00 67.93    -0.173 SA
+ATOM    250  CE  MET A  75      44.614 -22.159   4.527  1.00 67.15     0.089 C 
+ATOM    251  N   ILE A  76      38.959 -21.407   4.944  1.00 50.64    -0.346 N 
+ATOM    252  HN  ILE A  76      39.612 -20.735   5.347  1.00  0.00     0.163 HD
+ATOM    253  CA  ILE A  76      37.737 -20.927   4.326  1.00 49.73     0.180 C 
+ATOM    254  C   ILE A  76      38.007 -19.739   3.408  1.00 51.09     0.241 C 
+ATOM    255  O   ILE A  76      39.046 -19.071   3.516  1.00 52.21    -0.271 OA
+ATOM    256  CB  ILE A  76      36.678 -20.524   5.391  1.00 47.80     0.013 C 
+ATOM    257  CG1 ILE A  76      37.214 -19.397   6.283  1.00 46.24     0.002 C 
+ATOM    258  CG2 ILE A  76      36.244 -21.754   6.218  1.00 46.00     0.012 C 
+ATOM    259  CD1 ILE A  76      36.155 -18.504   6.867  1.00 43.64     0.005 C 
+ATOM    260  N   THR A  77      37.082 -19.497   2.485  1.00 51.04    -0.344 N 
+ATOM    261  HN  THR A  77      36.405 -20.223   2.251  1.00  0.00     0.163 HD
+ATOM    262  CA  THR A  77      37.020 -18.214   1.804  1.00 51.35     0.205 C 
+ATOM    263  C   THR A  77      35.697 -17.567   2.187  1.00 49.02     0.243 C 
+ATOM    264  O   THR A  77      34.713 -18.265   2.450  1.00 47.56    -0.271 OA
+ATOM    265  CB  THR A  77      37.162 -18.331   0.264  1.00 53.63     0.146 C 
+ATOM    266  CG2 THR A  77      38.556 -18.837  -0.125  1.00 55.87     0.042 C 
+ATOM    267  OG1 THR A  77      36.179 -19.237  -0.246  1.00 54.66    -0.393 OA
+ATOM    268  HG1 THR A  77      35.315 -18.923  -0.005  1.00  0.00     0.210 HD
+ATOM    269  N   VAL A  78      35.699 -16.239   2.270  1.00 48.30    -0.346 N 
+ATOM    270  HN  VAL A  78      36.585 -15.742   2.174  1.00  0.00     0.163 HD
+ATOM    271  CA  VAL A  78      34.485 -15.471   2.492  1.00 47.02     0.180 C 
+ATOM    272  C   VAL A  78      34.257 -14.707   1.204  1.00 48.45     0.241 C 
+ATOM    273  O   VAL A  78      35.114 -13.941   0.794  1.00 49.60    -0.271 OA
+ATOM    274  CB  VAL A  78      34.629 -14.468   3.665  1.00 45.79     0.009 C 
+ATOM    275  CG1 VAL A  78      33.282 -13.855   4.017  1.00 42.87     0.012 C 
+ATOM    276  CG2 VAL A  78      35.238 -15.142   4.889  1.00 45.01     0.012 C 
+ATOM    277  N   ASP A  79      33.135 -14.929   0.533  1.00 48.81    -0.345 N 
+ATOM    278  HN  ASP A  79      32.492 -15.673   0.804  1.00  0.00     0.163 HD
+ATOM    279  CA  ASP A  79      32.859 -14.069  -0.604  1.00 50.42     0.186 C 
+ATOM    280  C   ASP A  79      32.063 -12.821  -0.242  1.00 48.91     0.241 C 
+ATOM    281  O   ASP A  79      31.597 -12.667   0.894  1.00 46.98    -0.271 OA
+ATOM    282  CB  ASP A  79      32.360 -14.802  -1.867  1.00 52.70     0.147 C 
+ATOM    283  CG  ASP A  79      31.272 -15.782  -1.593  1.00 54.09     0.175 C 
+ATOM    284  OD1 ASP A  79      30.193 -15.342  -1.151  1.00 58.66    -0.648 OA
+ATOM    285  OD2 ASP A  79      31.483 -16.988  -1.857  1.00 56.65    -0.648 OA
+ATOM    286  N   ASP A  80      31.954 -11.918  -1.214  1.00 49.52    -0.345 N 
+ATOM    287  HN  ASP A  80      32.209 -12.185  -2.165  1.00  0.00     0.163 HD
+ATOM    288  CA  ASP A  80      31.484 -10.566  -0.967  1.00 48.36     0.186 C 
+ATOM    289  C   ASP A  80      30.086 -10.529  -0.346  1.00 46.04     0.241 C 
+ATOM    290  O   ASP A  80      29.791  -9.619   0.424  1.00 44.73    -0.271 OA
+ATOM    291  CB  ASP A  80      31.587  -9.719  -2.244  1.00 50.76     0.147 C 
+ATOM    292  CG  ASP A  80      33.041  -9.349  -2.594  1.00 53.72     0.175 C 
+ATOM    293  OD1 ASP A  80      33.916  -9.446  -1.700  1.00 53.30    -0.648 OA
+ATOM    294  OD2 ASP A  80      33.310  -8.949  -3.756  1.00 56.16    -0.648 OA
+ATOM    295  N   ASP A  81      29.258 -11.537  -0.637  1.00 44.75    -0.345 N 
+ATOM    296  HN  ASP A  81      29.583 -12.289  -1.244  1.00  0.00     0.163 HD
+ATOM    297  CA  ASP A  81      27.887 -11.587  -0.102  1.00 43.24     0.186 C 
+ATOM    298  C   ASP A  81      27.809 -12.123   1.337  1.00 40.96     0.241 C 
+ATOM    299  O   ASP A  81      26.716 -12.256   1.911  1.00 39.36    -0.271 OA
+ATOM    300  CB  ASP A  81      26.956 -12.377  -1.032  1.00 44.11     0.147 C 
+ATOM    301  CG  ASP A  81      27.244 -13.882  -1.042  1.00 45.84     0.175 C 
+ATOM    302  OD1 ASP A  81      28.051 -14.381  -0.220  1.00 46.23    -0.648 OA
+ATOM    303  OD2 ASP A  81      26.644 -14.581  -1.888  1.00 49.63    -0.648 OA
+ATOM    304  N   GLY A  82      28.973 -12.440   1.898  1.00 39.98    -0.351 N 
+ATOM    305  HN  GLY A  82      29.824 -12.365   1.340  1.00  0.00     0.163 HD
+ATOM    306  CA  GLY A  82      29.077 -12.891   3.283  1.00 38.88     0.225 C 
+ATOM    307  C   GLY A  82      29.100 -14.402   3.468  1.00 38.16     0.236 C 
+ATOM    308  O   GLY A  82      29.236 -14.890   4.584  1.00 37.63    -0.272 OA
+ATOM    309  N   THR A  83      28.954 -15.144   2.379  1.00 38.94    -0.344 N 
+ATOM    310  HN  THR A  83      28.829 -14.686   1.476  1.00  0.00     0.163 HD
+ATOM    311  CA  THR A  83      28.969 -16.600   2.445  1.00 38.60     0.205 C 
+ATOM    312  C   THR A  83      30.371 -17.148   2.753  1.00 38.97     0.243 C 
+ATOM    313  O   THR A  83      31.358 -16.829   2.082  1.00 39.46    -0.271 OA
+ATOM    314  CB  THR A  83      28.419 -17.229   1.146  1.00 40.03     0.146 C 
+ATOM    315  CG2 THR A  83      28.314 -18.753   1.266  1.00 39.20     0.042 C 
+ATOM    316  OG1 THR A  83      27.124 -16.682   0.860  1.00 39.81    -0.393 OA
+ATOM    317  HG1 THR A  83      26.786 -17.069   0.061  1.00  0.00     0.210 HD
+ATOM    318  N   MET A  84      30.439 -17.959   3.797  1.00 38.50    -0.346 N 
+ATOM    319  HN  MET A  84      29.613 -18.090   4.380  1.00  0.00     0.163 HD
+ATOM    320  CA  MET A  84      31.655 -18.663   4.130  1.00 39.95     0.177 C 
+ATOM    321  C   MET A  84      31.608 -20.063   3.522  1.00 41.38     0.241 C 
+ATOM    322  O   MET A  84      30.561 -20.723   3.544  1.00 40.48    -0.271 OA
+ATOM    323  CB  MET A  84      31.845 -18.685   5.643  1.00 38.69     0.045 C 
+ATOM    324  CG  MET A  84      31.909 -17.280   6.247  1.00 39.30     0.076 C 
+ATOM    325  SD  MET A  84      31.504 -17.183   8.002  1.00 41.47    -0.173 SA
+ATOM    326  CE  MET A  84      33.050 -17.747   8.723  1.00 40.80     0.089 C 
+ATOM    327  N   ARG A  85      32.733 -20.481   2.940  1.00 43.64    -0.346 N 
+ATOM    328  HN  ARG A  85      33.538 -19.855   2.938  1.00  0.00     0.163 HD
+ATOM    329  CA  ARG A  85      32.873 -21.799   2.301  1.00 46.73     0.176 C 
+ATOM    330  C   ARG A  85      34.177 -22.456   2.732  1.00 47.82     0.241 C 
+ATOM    331  O   ARG A  85      35.222 -21.820   2.704  1.00 48.25    -0.271 OA
+ATOM    332  CB  ARG A  85      32.855 -21.667   0.769  1.00 48.85     0.036 C 
+ATOM    333  CG  ARG A  85      31.472 -21.818   0.148  1.00 51.19     0.023 C 
+ATOM    334  CD  ARG A  85      31.242 -20.936  -1.099  1.00 57.01     0.138 C 
+ATOM    335  NE  ARG A  85      29.814 -20.937  -1.470  1.00 59.55    -0.227 N 
+ATOM    336  HE  ARG A  85      29.253 -21.733  -1.166  1.00  0.00     0.177 HD
+ATOM    337  CZ  ARG A  85      29.194 -19.985  -2.170  1.00 61.04     0.665 C 
+ATOM    338  NH1 ARG A  85      29.854 -18.916  -2.603  1.00 62.58    -0.235 N 
+ATOM    339 1HH1 ARG A  85      30.849 -18.828  -2.397  1.00  0.00     0.174 HD
+ATOM    340 2HH1 ARG A  85      29.380 -18.188  -3.138  1.00  0.00     0.174 HD
+ATOM    341  NH2 ARG A  85      27.899 -20.099  -2.438  1.00 61.01    -0.235 N 
+ATOM    342 1HH2 ARG A  85      27.392 -20.920  -2.106  1.00  0.00     0.174 HD
+ATOM    343 2HH2 ARG A  85      27.425 -19.371  -2.973  1.00  0.00     0.174 HD
+ATOM    344  N   ILE A  86      34.116 -23.722   3.130  1.00 49.07    -0.346 N 
+ATOM    345  HN  ILE A  86      33.211 -24.190   3.177  1.00  0.00     0.163 HD
+ATOM    346  CA  ILE A  86      35.324 -24.455   3.502  1.00 51.21     0.180 C 
+ATOM    347  C   ILE A  86      36.139 -24.787   2.247  1.00 54.67     0.241 C 
+ATOM    348  O   ILE A  86      35.615 -25.379   1.297  1.00 55.58    -0.271 OA
+ATOM    349  CB  ILE A  86      35.008 -25.758   4.293  1.00 50.57     0.013 C 
+ATOM    350  CG1 ILE A  86      34.305 -25.431   5.611  1.00 48.51     0.002 C 
+ATOM    351  CG2 ILE A  86      36.299 -26.570   4.546  1.00 51.41     0.012 C 
+ATOM    352  CD1 ILE A  86      33.899 -26.655   6.441  1.00 48.15     0.005 C 
+ATOM    353  N   LYS A  87      37.414 -24.398   2.248  1.00 57.33    -0.346 N 
+ATOM    354  HN  LYS A  87      37.775 -23.881   3.050  1.00  0.00     0.163 HD
+ATOM    355  CA  LYS A  87      38.315 -24.695   1.123  1.00 61.66     0.176 C 
+ATOM    356  C   LYS A  87      38.439 -26.198   0.853  1.00 63.99     0.241 C 
+ATOM    357  O   LYS A  87      38.828 -26.983   1.736  1.00 63.66    -0.271 OA
+ATOM    358  CB  LYS A  87      39.690 -24.044   1.314  1.00 62.54     0.035 C 
+ATOM    359  CG  LYS A  87      39.619 -22.527   1.524  1.00 62.86     0.004 C 
+ATOM    360  CD  LYS A  87      40.564 -21.759   0.610  1.00 66.96     0.027 C 
+ATOM    361  CE  LYS A  87      42.006 -21.769   1.092  1.00 68.91     0.229 C 
+ATOM    362  NZ  LYS A  87      42.735 -20.625   0.470  1.00 71.15    -0.079 N 
+ATOM    363  HZ1 LYS A  87      43.702 -20.632   0.793  1.00  0.00     0.274 HD
+ATOM    364  HZ2 LYS A  87      42.274 -19.731   0.642  1.00  0.00     0.274 HD
+ATOM    365  HZ3 LYS A  87      42.666 -20.628  -0.548  1.00  0.00     0.274 HD
+ATOM    366  N   ASP A  88      38.106 -26.579  -0.384  1.00 67.18    -0.346 N 
+ATOM    367  HN  ASP A  88      37.985 -25.862  -1.099  1.00  0.00     0.163 HD
+ATOM    368  CA  ASP A  88      37.906 -27.987  -0.759  1.00 69.60     0.186 C 
+ATOM    369  C   ASP A  88      39.036 -28.560  -1.615  1.00 72.46     0.240 C 
+ATOM    370  O   ASP A  88      39.492 -27.913  -2.564  1.00 73.87    -0.271 OA
+ATOM    371  CB  ASP A  88      36.561 -28.158  -1.484  1.00 70.09     0.147 C 
+ATOM    372  CG  ASP A  88      35.802 -29.406  -1.030  1.00 71.40     0.175 C 
+ATOM    373  OD1 ASP A  88      36.358 -30.531  -1.161  1.00 73.95    -0.648 OA
+ATOM    374  OD2 ASP A  88      34.647 -29.254  -0.547  1.00 70.83    -0.648 OA
+ATOM    375  N   NME A  89      39.584 -29.889  -1.307  1.00  0.00    -0.364 N 
+ATOM    376  CH3 NME A  89      40.628 -30.149  -2.283  1.00  0.00     0.149 C 
+ATOM    377  H   NME A  89      39.285 -30.515  -0.546  1.00  0.00     0.161 HD
+TER     378      NME A  89 
+ATOM    378  N   SER B   1      26.648  -7.673  -2.859  1.00  0.00    -0.064 N 
+ATOM    379  HN1 SER B   1      26.866  -8.667  -2.924  1.00  0.00     0.275 HD
+ATOM    380  HN2 SER B   1      26.930  -7.168  -3.699  1.00  0.00     0.275 HD
+ATOM    381  HN3 SER B   1      25.644  -7.501  -2.908  1.00  0.00     0.275 HD
+ATOM    382  CA  SER B   1      27.233  -7.101  -1.667  1.00  0.00     0.297 C 
+ATOM    383  C   SER B   1      26.907  -5.612  -1.569  1.00  0.00     0.250 C 
+ATOM    384  O   SER B   1      26.593  -4.961  -2.565  1.00  0.00    -0.271 OA
+ATOM    385  CB  SER B   1      28.738  -7.296  -1.671  1.00  0.00     0.206 C 
+ATOM    386  OG  SER B   1      29.236  -7.088  -0.366  1.00  0.00    -0.398 OA
+ATOM    387  HG  SER B   1      30.178  -7.210  -0.369  1.00  0.00     0.209 HD
+ATOM    388  N   GLY B   2      26.992  -5.077  -0.362  1.00  0.00    -0.350 N 
+ATOM    389  HN  GLY B   2      27.166  -5.684   0.439  1.00  0.00     0.163 HD
+ATOM    390  CA  GLY B   2      26.845  -3.656  -0.149  1.00  0.00     0.225 C 
+ATOM    391  C   GLY B   2      27.507  -3.217   1.137  1.00  0.00     0.236 C 
+ATOM    392  O   GLY B   2      27.706  -4.018   2.056  1.00  0.00    -0.272 OA
+ATOM    393  N   VAL B   3      27.859  -1.940   1.192  1.00  0.00    -0.346 N 
+ATOM    394  HN  VAL B   3      27.799  -1.378   0.343  1.00  0.00     0.163 HD
+ATOM    395  CA  VAL B   3      28.331  -1.303   2.427  1.00  0.00     0.180 C 
+ATOM    396  C   VAL B   3      27.578   0.004   2.597  1.00  0.00     0.241 C 
+ATOM    397  O   VAL B   3      27.337   0.706   1.625  1.00  0.00    -0.271 OA
+ATOM    398  CB  VAL B   3      29.872  -1.016   2.402  1.00  0.00     0.009 C 
+ATOM    399  CG1 VAL B   3      30.313  -0.287   3.660  1.00  0.00     0.012 C 
+ATOM    400  CG2 VAL B   3      30.645  -2.304   2.281  1.00  0.00     0.012 C 
+ATOM    401  N   LEU B   4      27.196   0.313   3.824  1.00  0.00    -0.346 N 
+ATOM    402  HN  LEU B   4      27.328  -0.369   4.571  1.00  0.00     0.163 HD
+ATOM    403  CA  LEU B   4      26.593   1.599   4.139  1.00  0.00     0.177 C 
+ATOM    404  C   LEU B   4      27.374   2.234   5.277  1.00  0.00     0.241 C 
+ATOM    405  O   LEU B   4      27.809   1.537   6.184  1.00  0.00    -0.271 OA
+ATOM    406  CB  LEU B   4      25.126   1.423   4.523  1.00  0.00     0.038 C 
+ATOM    407  CG  LEU B   4      24.372   2.659   5.006  1.00  0.00    -0.020 C 
+ATOM    408  CD1 LEU B   4      23.722   3.410   3.838  1.00  0.00     0.009 C 
+ATOM    409  CD2 LEU B   4      23.339   2.252   6.040  1.00  0.00     0.009 C 
+ATOM    410  N   TRP B   5      27.581   3.544   5.202  1.00  0.00    -0.346 N 
+ATOM    411  HN  TRP B   5      27.259   4.044   4.373  1.00  0.00     0.163 HD
+ATOM    412  CA  TRP B   5      28.256   4.302   6.265  1.00  0.00     0.181 C 
+ATOM    413  C   TRP B   5      27.782   5.764   6.203  1.00  0.00     0.241 C 
+ATOM    414  O   TRP B   5      27.781   6.361   5.132  1.00  0.00    -0.271 OA
+ATOM    415  CB  TRP B   5      29.786   4.080   6.244  1.00  0.00     0.075 C 
+ATOM    416  CG  TRP B   5      30.578   4.780   5.178  1.00  0.00    -0.028 A 
+ATOM    417  CD1 TRP B   5      31.371   5.876   5.356  1.00  0.00     0.096 A 
+ATOM    418  CD2 TRP B   5      30.699   4.419   3.786  1.00  0.00    -0.002 A 
+ATOM    419  CE2 TRP B   5      31.567   5.366   3.184  1.00  0.00     0.042 A 
+ATOM    420  CE3 TRP B   5      30.145   3.406   2.985  1.00  0.00     0.014 A 
+ATOM    421  NE1 TRP B   5      31.961   6.237   4.166  1.00  0.00    -0.365 N 
+ATOM    422  HE1 TRP B   5      32.592   7.028   4.036  1.00  0.00     0.165 HD
+ATOM    423  CZ2 TRP B   5      31.900   5.332   1.814  1.00  0.00     0.030 A 
+ATOM    424  CZ3 TRP B   5      30.481   3.370   1.617  1.00  0.00     0.001 A 
+ATOM    425  CH2 TRP B   5      31.354   4.330   1.052  1.00  0.00     0.002 A 
+ATOM    426  N   ASP B   6      27.359   6.321   7.347  1.00  0.00    -0.345 N 
+ATOM    427  HN  ASP B   6      27.840   6.097   8.218  1.00  0.00     0.163 HD
+ATOM    428  CA  ASP B   6      26.200   7.261   7.373  1.00  0.00     0.186 C 
+ATOM    429  C   ASP B   6      26.327   8.527   8.209  1.00  0.00     0.241 C 
+ATOM    430  O   ASP B   6      27.355   9.204   8.133  1.00  0.00    -0.271 OA
+ATOM    431  CB  ASP B   6      24.981   6.492   7.874  1.00  0.00     0.147 C 
+ATOM    432  CG  ASP B   6      23.690   7.000   7.318  1.00  0.00     0.175 C 
+ATOM    433  OD1 ASP B   6      23.297   6.534   6.227  1.00  0.00    -0.648 OA
+ATOM    434  OD2 ASP B   6      23.048   7.824   8.001  1.00  0.00    -0.648 OA
+ATOM    435  N   VAL B   7      25.273   8.827   8.998  1.00  0.00    -0.346 N 
+ATOM    436  HN  VAL B   7      24.544   8.119   9.088  1.00  0.00     0.163 HD
+ATOM    437  CA  VAL B   7      25.077  10.106   9.753  1.00  0.00     0.180 C 
+ATOM    438  C   VAL B   7      24.025  10.057  10.910  1.00  0.00     0.243 C 
+ATOM    439  O   VAL B   7      22.841   9.754  10.672  1.00  0.00    -0.271 OA
+ATOM    440  CB  VAL B   7      24.728  11.290   8.794  1.00  0.00     0.009 C 
+ATOM    441  CG1 VAL B   7      23.798  12.321   9.464  1.00  0.00     0.012 C 
+ATOM    442  CG2 VAL B   7      26.001  11.972   8.290  1.00  0.00     0.012 C 
+ATOM    443  N   PRO B   8      24.444  10.408  12.158  1.00  0.00    -0.337 N 
+ATOM    444  CA  PRO B   8      23.582  10.289  13.366  1.00  0.00     0.179 C 
+ATOM    445  C   PRO B   8      22.343  11.208  13.388  1.00  0.00     0.241 C 
+ATOM    446  O   PRO B   8      22.383  12.328  12.873  1.00  0.00    -0.271 OA
+ATOM    447  CB  PRO B   8      24.534  10.643  14.521  1.00  0.00     0.037 C 
+ATOM    448  CG  PRO B   8      25.558  11.560  13.894  1.00  0.00     0.022 C 
+ATOM    449  CD  PRO B   8      25.745  11.041  12.475  1.00  0.00     0.127 C 
+ATOM    450  N   SER B   9      21.269  10.724  14.011  1.00  0.00    -0.344 N 
+ATOM    451  HN  SER B   9      21.367   9.849  14.527  1.00  0.00     0.163 HD
+ATOM    452  CA  SER B   9      19.949  11.377  13.999  1.00  0.00     0.202 C 
+ATOM    453  C   SER B   9      19.770  12.480  15.072  1.00  0.00     0.301 A 
+ATOM    454  O   SER B   9      20.574  12.560  16.009  1.00  0.00    -0.270 OA
+ATOM    455  CB  SER B   9      18.863  10.301  14.115  1.00  0.00     0.198 C 
+ATOM    456  OG  SER B   9      19.383   9.128  14.714  1.00  0.00    -0.398 OA
+ATOM    457  HG  SER B   9      18.710   8.461  14.786  1.00  0.00     0.209 HD
+ATOM    458  N   PRO B  10      18.714  13.328  14.944  1.00  0.00     0.031 N 
+ATOM    459  CA  PRO B  10      18.566  14.524  15.806  1.00  0.00     0.252 A 
+ATOM    460  C   PRO B  10      18.654  14.261  17.317  1.00  0.00     0.238 A 
+ATOM    461  O   PRO B  10      17.745  13.675  17.903  1.00  0.00    -0.286 OA
+ATOM    462  CB  PRO B  10      17.176  15.066  15.429  1.00  0.00     0.043 A 
+ATOM    463  CG  PRO B  10      16.928  14.558  14.048  1.00  0.00     0.037 C 
+ATOM    464  CD  PRO B  10      17.583  13.200  14.000  1.00  0.00     0.251 C 
+ATOM    465  N   PRO B  11      17.891  13.991  16.272  1.00  0.00     0.000 N 
+ATOM    466  CA  PRO B  11      16.518  13.614  16.651  1.00  0.00     0.091 C 
+ATOM    467  C   PRO B  11      16.138  13.671  18.106  1.00  0.00     0.223 C 
+ATOM    468  O   PRO B  11      16.740  13.014  18.954  1.00  0.00    -0.273 OA
+ATOM    469  CB  PRO B  11      16.185  12.191  16.140  1.00  0.00     0.018 C 
+ATOM    470  CG  PRO B  11      17.560  11.599  15.871  1.00  0.00     0.054 C 
+ATOM    471  CD  PRO B  11      18.432  12.857  15.512  1.00  0.00     0.263 A 
+ATOM    472  N   GLU B  12      15.063  14.468  18.306  1.00  0.00    -0.347 N 
+ATOM    473  HN  GLU B  12      14.720  14.811  17.409  1.00  0.00     0.163 HD
+ATOM    474  CA  GLU B  12      14.242  14.993  19.371  1.00  0.00     0.177 C 
+ATOM    475  C   GLU B  12      14.328  14.221  20.679  1.00  0.00     0.241 C 
+ATOM    476  O   GLU B  12      14.948  13.156  20.778  1.00  0.00    -0.271 OA
+ATOM    477  CB  GLU B  12      12.791  15.061  18.810  1.00  0.00     0.045 C 
+ATOM    478  CG  GLU B  12      11.865  16.211  19.246  1.00  0.00     0.116 C 
+ATOM    479  CD  GLU B  12      10.730  15.644  20.076  1.00  0.00     0.172 C 
+ATOM    480  OE1 GLU B  12      10.966  15.332  21.266  1.00  0.00    -0.648 OA
+ATOM    481  OE2 GLU B  12       9.612  15.486  19.515  1.00  0.00    -0.648 OA
+ATOM    482  N   THR B  13      13.671  14.782  21.722  1.00  0.00    -0.344 N 
+ATOM    483  HN  THR B  13      13.166  15.642  21.509  1.00  0.00     0.163 HD
+ATOM    484  CA  THR B  13      13.584  14.336  23.091  1.00  0.00     0.205 C 
+ATOM    485  C   THR B  13      12.873  13.041  23.012  1.00  0.00     0.243 C 
+ATOM    486  O   THR B  13      12.669  12.366  24.014  1.00  0.00    -0.271 OA
+ATOM    487  CB  THR B  13      12.648  15.060  23.981  1.00  0.00     0.146 C 
+ATOM    488  CG2 THR B  13      12.770  16.576  23.759  1.00  0.00     0.042 C 
+ATOM    489  OG1 THR B  13      11.348  14.601  23.669  1.00  0.00    -0.393 OA
+ATOM    490  HG1 THR B  13      11.273  13.664  23.806  1.00  0.00     0.210 HD
+ATOM    491  N   GLN B  14      12.408  12.731  21.784  1.00  0.00    -0.346 N 
+ATOM    492  HN  GLN B  14      12.495  13.446  21.062  1.00  0.00     0.163 HD
+ATOM    493  CA  GLN B  14      11.801  11.485  21.400  1.00  0.00     0.177 C 
+ATOM    494  C   GLN B  14      12.720  10.436  21.880  1.00  0.00     0.241 C 
+ATOM    495  O   GLN B  14      12.269   9.496  22.531  1.00  0.00    -0.271 OA
+ATOM    496  CB  GLN B  14      11.957  11.248  19.904  1.00  0.00     0.044 C 
+ATOM    497  CG  GLN B  14      11.922   9.766  19.486  1.00  0.00     0.105 C 
+ATOM    498  CD  GLN B  14      12.792   9.690  18.239  1.00  0.00     0.215 C 
+ATOM    499  NE2 GLN B  14      13.153  10.896  17.724  1.00  0.00    -0.370 N 
+ATOM    500 1HE2 GLN B  14      13.736  10.845  16.889  1.00  0.00     0.159 HD
+ATOM    501 2HE2 GLN B  14      12.864  11.784  18.135  1.00  0.00     0.159 HD
+ATOM    502  OE1 GLN B  14      13.140   8.622  17.745  1.00  0.00    -0.274 OA
+ATOM    503  N   LYS B  15      14.028  10.618  21.584  1.00  0.00    -0.343 N 
+ATOM    504  HN  LYS B  15      14.240  11.440  21.019  1.00  0.00     0.163 HD
+ATOM    505  CA  LYS B  15      15.151   9.819  21.953  1.00  0.00     0.199 C 
+ATOM    506  C   LYS B  15      15.019   8.380  21.510  1.00  0.00     0.244 C 
+ATOM    507  O   LYS B  15      14.615   7.520  22.295  1.00  0.00    -0.271 OA
+ATOM    508  CB  LYS B  15      15.446   9.957  23.484  1.00  0.00     0.003 C 
+ATOM    509  CG  LYS B  15      14.826   9.037  24.584  1.00  0.00    -0.026 C 
+ATOM    510  CD  LYS B  15      13.356   9.080  25.028  1.00  0.00     0.054 C 
+ATOM    511  CE  LYS B  15      12.560   7.796  24.723  1.00  0.00     0.233 C 
+ATOM    512  NZ  LYS B  15      13.459   6.621  24.656  1.00  0.00    -0.079 N 
+ATOM    513  HZ1 LYS B  15      12.932   5.771  24.454  1.00  0.00     0.274 HD
+ATOM    514  HZ2 LYS B  15      14.018   6.525  25.504  1.00  0.00     0.274 HD
+ATOM    515  HZ3 LYS B  15      14.216   6.763  23.987  1.00  0.00     0.274 HD
+ATOM    516  N   ALA B  16      15.370   8.006  20.253  1.00  0.00    -0.346 N 
+ATOM    517  HN  ALA B  16      15.671   8.585  19.469  1.00  0.00     0.163 HD
+ATOM    518  CA  ALA B  16      15.203   6.555  20.319  1.00  0.00     0.172 C 
+ATOM    519  C   ALA B  16      16.163   5.919  21.334  1.00  0.00     0.240 C 
+ATOM    520  O   ALA B  16      17.142   5.271  20.945  1.00  0.00    -0.271 OA
+ATOM    521  CB  ALA B  16      15.386   5.943  18.935  1.00  0.00     0.042 C 
+ATOM    522  N   GLU B  17      15.876   6.100  22.628  1.00  0.00    -0.346 N 
+ATOM    523  HN  GLU B  17      14.990   6.535  22.884  1.00  0.00     0.163 HD
+ATOM    524  CA  GLU B  17      16.808   5.687  23.693  1.00  0.00     0.177 C 
+ATOM    525  C   GLU B  17      16.519   4.323  24.334  1.00  0.00     0.241 C 
+ATOM    526  O   GLU B  17      15.379   4.010  24.711  1.00  0.00    -0.271 OA
+ATOM    527  CB  GLU B  17      16.985   6.784  24.764  1.00  0.00     0.045 C 
+ATOM    528  CG  GLU B  17      18.059   7.863  24.431  1.00  0.00     0.116 C 
+ATOM    529  CD  GLU B  17      19.509   7.319  24.386  1.00  0.00     0.172 C 
+ATOM    530  OE1 GLU B  17      19.926   6.767  23.332  1.00  0.00    -0.648 OA
+ATOM    531  OE2 GLU B  17      20.239   7.469  25.401  1.00  0.00    -0.648 OA
+ATOM    532  N   LEU B  18      17.587   3.541  24.474  1.00  0.00    -0.346 N 
+ATOM    533  HN  LEU B  18      18.505   3.945  24.290  1.00  0.00     0.163 HD
+ATOM    534  CA  LEU B  18      17.522   2.149  24.873  1.00  0.00     0.177 C 
+ATOM    535  C   LEU B  18      18.599   1.893  25.929  1.00  0.00     0.241 C 
+ATOM    536  O   LEU B  18      19.710   2.405  25.806  1.00  0.00    -0.271 OA
+ATOM    537  CB  LEU B  18      17.809   1.302  23.637  1.00  0.00     0.038 C 
+ATOM    538  CG  LEU B  18      16.805   0.273  23.124  1.00  0.00    -0.020 C 
+ATOM    539  CD1 LEU B  18      15.429   0.872  23.073  1.00  0.00     0.009 C 
+ATOM    540  CD2 LEU B  18      17.226  -0.226  21.741  1.00  0.00     0.009 C 
+ATOM    541  N   GLU B  19      18.286   1.109  26.959  1.00  0.00    -0.346 N 
+ATOM    542  HN  GLU B  19      17.325   0.787  27.075  1.00  0.00     0.163 HD
+ATOM    543  CA  GLU B  19      19.312   0.704  27.930  1.00  0.00     0.177 C 
+ATOM    544  C   GLU B  19      20.276  -0.294  27.299  1.00  0.00     0.241 C 
+ATOM    545  O   GLU B  19      19.862  -1.168  26.545  1.00  0.00    -0.271 OA
+ATOM    546  CB  GLU B  19      18.708   0.049  29.170  1.00  0.00     0.045 C 
+ATOM    547  CG  GLU B  19      17.498   0.716  29.754  1.00  0.00     0.116 C 
+ATOM    548  CD  GLU B  19      16.763  -0.196  30.730  1.00  0.00     0.172 C 
+ATOM    549  OE1 GLU B  19      17.201  -1.357  30.921  1.00  0.00    -0.648 OA
+ATOM    550  OE2 GLU B  19      15.744   0.249  31.306  1.00  0.00    -0.648 OA
+ATOM    551  N   GLU B  20      21.558  -0.164  27.627  1.00  0.00    -0.346 N 
+ATOM    552  HN  GLU B  20      21.838   0.613  28.225  1.00  0.00     0.163 HD
+ATOM    553  CA  GLU B  20      22.577  -1.098  27.159  1.00  0.00     0.177 C 
+ATOM    554  C   GLU B  20      22.248  -2.539  27.556  1.00  0.00     0.240 C 
+ATOM    555  O   GLU B  20      21.637  -2.774  28.596  1.00  0.00    -0.271 OA
+ATOM    556  CB  GLU B  20      23.951  -0.707  27.699  1.00  0.00     0.045 C 
+ATOM    557  CG  GLU B  20      24.520   0.582  27.097  1.00  0.00     0.116 C 
+ATOM    558  CD  GLU B  20      25.972   0.846  27.506  1.00  0.00     0.172 C 
+ATOM    559  OE1 GLU B  20      26.501   0.108  28.372  1.00  0.00    -0.648 OA
+ATOM    560  OE2 GLU B  20      26.585   1.792  26.959  1.00  0.00    -0.648 OA
+ATOM    561  N   GLY B  21      22.647  -3.498  26.724  1.00  0.00    -0.351 N 
+ATOM    562  HN  GLY B  21      23.176  -3.245  25.890  1.00  0.00     0.163 HD
+ATOM    563  CA  GLY B  21      22.346  -4.901  26.976  1.00  0.00     0.225 C 
+ATOM    564  C   GLY B  21      21.969  -5.686  25.734  1.00  0.00     0.236 C 
+ATOM    565  O   GLY B  21      22.084  -5.184  24.616  1.00  0.00    -0.272 OA
+ATOM    566  N   VAL B  22      21.513  -6.920  25.941  1.00  0.00    -0.346 N 
+ATOM    567  HN  VAL B  22      21.377  -7.233  26.902  1.00  0.00     0.163 HD
+ATOM    568  CA  VAL B  22      21.198  -7.850  24.853  1.00  0.00     0.180 C 
+ATOM    569  C   VAL B  22      19.691  -7.910  24.627  1.00  0.00     0.241 C 
+ATOM    570  O   VAL B  22      18.939  -8.102  25.577  1.00  0.00    -0.271 OA
+ATOM    571  CB  VAL B  22      21.692  -9.280  25.174  1.00  0.00     0.009 C 
+ATOM    572  CG1 VAL B  22      21.596 -10.155  23.927  1.00  0.00     0.012 C 
+ATOM    573  CG2 VAL B  22      23.130  -9.255  25.692  1.00  0.00     0.012 C 
+ATOM    574  N   TYR B  23      19.269  -7.776  23.371  1.00  0.00    -0.346 N 
+ATOM    575  HN  TYR B  23      19.962  -7.729  22.624  1.00  0.00     0.163 HD
+ATOM    576  CA  TYR B  23      17.852  -7.693  23.018  1.00  0.00     0.180 C 
+ATOM    577  C   TYR B  23      17.403  -8.761  22.026  1.00  0.00     0.241 C 
+ATOM    578  O   TYR B  23      18.148  -9.159  21.139  1.00  0.00    -0.271 OA
+ATOM    579  CB  TYR B  23      17.537  -6.331  22.409  1.00  0.00     0.073 C 
+ATOM    580  CG  TYR B  23      17.568  -5.174  23.381  1.00  0.00    -0.056 A 
+ATOM    581  CD1 TYR B  23      18.777  -4.673  23.872  1.00  0.00     0.010 A 
+ATOM    582  CD2 TYR B  23      16.389  -4.564  23.778  1.00  0.00     0.010 A 
+ATOM    583  CE1 TYR B  23      18.798  -3.613  24.768  1.00  0.00     0.037 A 
+ATOM    584  CE2 TYR B  23      16.387  -3.510  24.660  1.00  0.00     0.037 A 
+ATOM    585  CZ  TYR B  23      17.592  -3.031  25.158  1.00  0.00     0.065 A 
+ATOM    586  OH  TYR B  23      17.570  -1.970  26.030  1.00  0.00    -0.361 OA
+ATOM    587  HH  TYR B  23      18.394  -1.642  26.371  1.00  0.00     0.217 HD
+ATOM    588  N   ARG B  24      16.167  -9.218  22.191  1.00  0.00    -0.346 N 
+ATOM    589  HN  ARG B  24      15.671  -9.002  23.056  1.00  0.00     0.163 HD
+ATOM    590  CA  ARG B  24      15.500 -10.016  21.178  1.00  0.00     0.176 C 
+ATOM    591  C   ARG B  24      14.986  -9.081  20.092  1.00  0.00     0.241 C 
+ATOM    592  O   ARG B  24      14.426  -8.029  20.384  1.00  0.00    -0.271 OA
+ATOM    593  CB  ARG B  24      14.329 -10.788  21.779  1.00  0.00     0.036 C 
+ATOM    594  CG  ARG B  24      14.726 -11.883  22.738  1.00  0.00     0.023 C 
+ATOM    595  CD  ARG B  24      13.515 -12.492  23.409  1.00  0.00     0.138 C 
+ATOM    596  NE  ARG B  24      13.905 -13.031  24.702  1.00  0.00    -0.227 N 
+ATOM    597  HE  ARG B  24      13.865 -12.401  25.503  1.00  0.00     0.177 HD
+ATOM    598  CZ  ARG B  24      14.310 -14.280  24.926  1.00  0.00     0.665 C 
+ATOM    599  NH1 ARG B  24      14.363 -15.163  23.929  1.00  0.00    -0.235 N 
+ATOM    600 1HH1 ARG B  24      14.087 -14.883  22.988  1.00  0.00     0.174 HD
+ATOM    601 2HH1 ARG B  24      14.673 -16.119  24.101  1.00  0.00     0.174 HD
+ATOM    602  NH2 ARG B  24      14.670 -14.646  26.156  1.00  0.00    -0.235 N 
+ATOM    603 1HH2 ARG B  24      14.629 -13.970  26.919  1.00  0.00     0.174 HD
+ATOM    604 2HH2 ARG B  24      14.980 -15.602  26.328  1.00  0.00     0.174 HD
+ATOM    605  N   ILE B  25      15.183  -9.460  18.838  1.00  0.00    -0.346 N 
+ATOM    606  HN  ILE B  25      15.751 -10.285  18.644  1.00  0.00     0.163 HD
+ATOM    607  CA  ILE B  25      14.602  -8.718  17.742  1.00  0.00     0.180 C 
+ATOM    608  C   ILE B  25      13.383  -9.505  17.294  1.00  0.00     0.241 C 
+ATOM    609  O   ILE B  25      13.494 -10.684  16.932  1.00  0.00    -0.271 OA
+ATOM    610  CB  ILE B  25      15.607  -8.518  16.588  1.00  0.00     0.013 C 
+ATOM    611  CG1 ILE B  25      16.913  -7.930  17.118  1.00  0.00     0.002 C 
+ATOM    612  CG2 ILE B  25      15.009  -7.611  15.515  1.00  0.00     0.012 C 
+ATOM    613  CD1 ILE B  25      17.994  -7.711  16.059  1.00  0.00     0.005 C 
+ATOM    614  N   LYS B  26      12.214  -8.867  17.343  1.00  0.00    -0.346 N 
+ATOM    615  HN  LYS B  26      12.198  -7.876  17.584  1.00  0.00     0.163 HD
+ATOM    616  CA  LYS B  26      10.956  -9.552  17.060  1.00  0.00     0.176 C 
+ATOM    617  C   LYS B  26      10.220  -8.950  15.874  1.00  0.00     0.241 C 
+ATOM    618  O   LYS B  26      10.372  -7.764  15.563  1.00  0.00    -0.271 OA
+ATOM    619  CB  LYS B  26      10.031  -9.532  18.286  1.00  0.00     0.035 C 
+ATOM    620  CG  LYS B  26      10.628 -10.143  19.536  1.00  0.00     0.004 C 
+ATOM    621  CD  LYS B  26       9.623 -11.081  20.185  1.00  0.00     0.027 C 
+ATOM    622  CE  LYS B  26      10.125 -11.545  21.539  1.00  0.00     0.229 C 
+ATOM    623  NZ  LYS B  26       8.987 -12.024  22.370  1.00  0.00    -0.079 N 
+ATOM    624  HZ1 LYS B  26       9.325 -12.336  23.281  1.00  0.00     0.274 HD
+ATOM    625  HZ2 LYS B  26       8.446 -12.747  21.896  1.00  0.00     0.274 HD
+ATOM    626  HZ3 LYS B  26       8.254 -11.320  22.456  1.00  0.00     0.274 HD
+ATOM    627  N   GLN B  27       9.403  -9.762  15.215  1.00  0.00    -0.346 N 
+ATOM    628  HN  GLN B  27       9.330 -10.743  15.483  1.00  0.00     0.163 HD
+ATOM    629  CA  GLN B  27       8.613  -9.245  14.109  1.00  0.00     0.177 C 
+ATOM    630  C   GLN B  27       7.118  -9.557  14.205  1.00  0.00     0.241 C 
+ATOM    631  O   GLN B  27       6.728 -10.608  14.701  1.00  0.00    -0.271 OA
+ATOM    632  CB  GLN B  27       9.213  -9.669  12.769  1.00  0.00     0.044 C 
+ATOM    633  CG  GLN B  27       8.856 -11.041  12.280  1.00  0.00     0.105 C 
+ATOM    634  CD  GLN B  27       8.802 -11.062  10.769  1.00  0.00     0.215 C 
+ATOM    635  NE2 GLN B  27       9.033 -12.223  10.180  1.00  0.00    -0.370 N 
+ATOM    636 1HE2 GLN B  27       9.227 -13.078  10.701  1.00  0.00     0.159 HD
+ATOM    637 2HE2 GLN B  27       8.997 -12.237   9.161  1.00  0.00     0.159 HD
+ATOM    638  OE1 GLN B  27       8.567 -10.027  10.138  1.00  0.00    -0.274 OA
+ATOM    639  N   GLN B  28       6.299  -8.632  13.717  1.00  0.00    -0.346 N 
+ATOM    640  HN  GLN B  28       6.696  -7.851  13.195  1.00  0.00     0.163 HD
+ATOM    641  CA  GLN B  28       4.847  -8.693  13.901  1.00  0.00     0.177 C 
+ATOM    642  C   GLN B  28       4.083  -9.772  13.113  1.00  0.00     0.240 C 
+ATOM    643  O   GLN B  28       4.633 -10.466  12.265  1.00  0.00    -0.271 OA
+ATOM    644  CB  GLN B  28       4.208  -7.312  13.689  1.00  0.00     0.044 C 
+ATOM    645  CG  GLN B  28       3.578  -6.707  14.958  1.00  0.00     0.105 C 
+ATOM    646  CD  GLN B  28       2.261  -7.382  15.367  1.00  0.00     0.215 C 
+ATOM    647  NE2 GLN B  28       1.174  -6.608  15.362  1.00  0.00    -0.370 N 
+ATOM    648 1HE2 GLN B  28       0.299  -7.056  15.634  1.00  0.00     0.159 HD
+ATOM    649 2HE2 GLN B  28       1.204  -5.625  15.093  1.00  0.00     0.159 HD
+ATOM    650  OE1 GLN B  28       2.225  -8.577  15.694  1.00  0.00    -0.274 OA
+ATOM    651  N   GLY B  29       2.794  -9.884  13.421  1.00  0.00    -0.351 N 
+ATOM    652  HN  GLY B  29       2.365  -9.157  13.994  1.00  0.00     0.163 HD
+ATOM    653  CA  GLY B  29       1.969 -10.995  12.978  1.00  0.00     0.225 C 
+ATOM    654  C   GLY B  29       1.451 -10.965  11.556  1.00  0.00     0.236 C 
+ATOM    655  O   GLY B  29       2.200 -10.693  10.619  1.00  0.00    -0.272 OA
+ATOM    656  N   ILE B  30       0.170 -11.290  11.391  1.00  0.00    -0.346 N 
+ATOM    657  HN  ILE B  30      -0.236 -11.243  10.456  1.00  0.00     0.163 HD
+ATOM    658  CA  ILE B  30      -0.675 -11.714  12.512  1.00  0.00     0.180 C 
+ATOM    659  C   ILE B  30      -0.178 -13.041  13.101  1.00  0.00     0.241 C 
+ATOM    660  O   ILE B  30       0.850 -13.577  12.664  1.00  0.00    -0.271 OA
+ATOM    661  CB  ILE B  30      -2.164 -11.811  12.119  1.00  0.00     0.013 C 
+ATOM    662  CG1 ILE B  30      -2.527 -10.757  11.060  1.00  0.00     0.002 C 
+ATOM    663  CG2 ILE B  30      -3.054 -11.663  13.362  1.00  0.00     0.012 C 
+ATOM    664  CD1 ILE B  30      -2.338 -11.201   9.607  1.00  0.00     0.005 C 
+ATOM    665  N   PHE B  31      -0.903 -13.551  14.095  1.00  0.00    -0.346 N 
+ATOM    666  HN  PHE B  31      -1.816 -13.138  14.284  1.00  0.00     0.163 HD
+ATOM    667  CA  PHE B  31      -0.464 -14.676  14.938  1.00  0.00     0.180 C 
+ATOM    668  C   PHE B  31       0.377 -14.176  16.121  1.00  0.00     0.241 C 
+ATOM    669  O   PHE B  31       0.437 -14.823  17.169  1.00  0.00    -0.271 OA
+ATOM    670  CB  PHE B  31       0.291 -15.767  14.145  1.00  0.00     0.073 C 
+ATOM    671  CG  PHE B  31      -0.441 -16.272  12.914  1.00  0.00    -0.056 A 
+ATOM    672  CD1 PHE B  31      -1.778 -16.664  12.976  1.00  0.00     0.007 A 
+ATOM    673  CD2 PHE B  31       0.226 -16.391  11.700  1.00  0.00     0.007 A 
+ATOM    674  CE1 PHE B  31      -2.447 -17.145  11.831  1.00  0.00     0.001 A 
+ATOM    675  CE2 PHE B  31      -0.433 -16.870  10.564  1.00  0.00     0.001 A 
+ATOM    676  CZ  PHE B  31      -1.773 -17.251  10.630  1.00  0.00     0.000 A 
+ATOM    677  N   GLY B  32       1.017 -13.020  15.949  1.00  0.00    -0.351 N 
+ATOM    678  HN  GLY B  32       0.980 -12.565  15.037  1.00  0.00     0.163 HD
+ATOM    679  CA  GLY B  32       1.769 -12.386  17.028  1.00  0.00     0.225 C 
+ATOM    680  C   GLY B  32       3.192 -12.057  16.635  1.00  0.00     0.236 C 
+ATOM    681  O   GLY B  32       3.502 -11.904  15.451  1.00  0.00    -0.272 OA
+ATOM    682  N   LYS B  33       4.060 -11.948  17.636  1.00  0.00    -0.346 N 
+ATOM    683  HN  LYS B  33       3.742 -12.111  18.591  1.00  0.00     0.163 HD
+ATOM    684  CA  LYS B  33       5.459 -11.600  17.400  1.00  0.00     0.176 C 
+ATOM    685  C   LYS B  33       6.342 -12.841  17.418  1.00  0.00     0.241 C 
+ATOM    686  O   LYS B  33       6.060 -13.798  18.140  1.00  0.00    -0.271 OA
+ATOM    687  CB  LYS B  33       5.952 -10.563  18.415  1.00  0.00     0.035 C 
+ATOM    688  CG  LYS B  33       5.190  -9.254  18.371  1.00  0.00     0.004 C 
+ATOM    689  CD  LYS B  33       5.622  -8.300  19.468  1.00  0.00     0.027 C 
+ATOM    690  CE  LYS B  33       4.600  -7.158  19.634  1.00  0.00     0.229 C 
+ATOM    691  NZ  LYS B  33       3.345  -7.547  20.387  1.00  0.00    -0.079 N 
+ATOM    692  HZ1 LYS B  33       2.669  -6.791  20.497  1.00  0.00     0.274 HD
+ATOM    693  HZ2 LYS B  33       3.584  -7.946  21.295  1.00  0.00     0.274 HD
+ATOM    694  HZ3 LYS B  33       2.905  -8.358  19.951  1.00  0.00     0.274 HD
+ATOM    695  N   THR B  34       7.407 -12.817  16.615  1.00  0.00    -0.344 N 
+ATOM    696  HN  THR B  34       7.594 -11.975  16.071  1.00  0.00     0.163 HD
+ATOM    697  CA  THR B  34       8.311 -13.948  16.487  1.00  0.00     0.205 C 
+ATOM    698  C   THR B  34       9.741 -13.445  16.521  1.00  0.00     0.243 C 
+ATOM    699  O   THR B  34      10.085 -12.481  15.847  1.00  0.00    -0.271 OA
+ATOM    700  CB  THR B  34       8.063 -14.724  15.165  1.00  0.00     0.146 C 
+ATOM    701  CG2 THR B  34       9.188 -15.697  14.882  1.00  0.00     0.042 C 
+ATOM    702  OG1 THR B  34       6.867 -15.491  15.283  1.00  0.00    -0.393 OA
+ATOM    703  HG1 THR B  34       6.161 -14.880  15.461  1.00  0.00     0.210 HD
+ATOM    704  N   GLN B  35      10.582 -14.103  17.303  1.00  0.00    -0.346 N 
+ATOM    705  HN  GLN B  35      10.247 -14.881  17.872  1.00  0.00     0.163 HD
+ATOM    706  CA  GLN B  35      11.969 -13.721  17.351  1.00  0.00     0.177 C 
+ATOM    707  C   GLN B  35      12.650 -14.078  16.037  1.00  0.00     0.241 C 
+ATOM    708  O   GLN B  35      12.572 -15.226  15.588  1.00  0.00    -0.271 OA
+ATOM    709  CB  GLN B  35      12.660 -14.423  18.495  1.00  0.00     0.044 C 
+ATOM    710  CG  GLN B  35      14.100 -14.010  18.654  1.00  0.00     0.105 C 
+ATOM    711  CD  GLN B  35      14.688 -14.546  19.906  1.00  0.00     0.215 C 
+ATOM    712  NE2 GLN B  35      15.972 -14.879  19.856  1.00  0.00    -0.370 N 
+ATOM    713 1HE2 GLN B  35      16.539 -14.784  19.013  1.00  0.00     0.159 HD
+ATOM    714 2HE2 GLN B  35      16.376 -15.248  20.717  1.00  0.00     0.159 HD
+ATOM    715  OE1 GLN B  35      13.998 -14.661  20.931  1.00  0.00    -0.274 OA
+ATOM    716  N   VAL B  36      13.299 -13.090  15.423  1.00  0.00    -0.346 N 
+ATOM    717  HN  VAL B  36      13.275 -12.154  15.827  1.00  0.00     0.163 HD
+ATOM    718  CA  VAL B  36      14.040 -13.309  14.194  1.00  0.00     0.180 C 
+ATOM    719  C   VAL B  36      15.524 -13.181  14.484  1.00  0.00     0.241 C 
+ATOM    720  O   VAL B  36      16.355 -13.539  13.662  1.00  0.00    -0.271 OA
+ATOM    721  CB  VAL B  36      13.625 -12.342  13.032  1.00  0.00     0.009 C 
+ATOM    722  CG1 VAL B  36      12.162 -12.522  12.677  1.00  0.00     0.012 C 
+ATOM    723  CG2 VAL B  36      13.887 -10.882  13.389  1.00  0.00     0.012 C 
+ATOM    724  N   GLY B  37      15.869 -12.694  15.664  1.00  0.00    -0.351 N 
+ATOM    725  HN  GLY B  37      15.159 -12.415  16.341  1.00  0.00     0.163 HD
+ATOM    726  CA  GLY B  37      17.288 -12.565  15.977  1.00  0.00     0.225 C 
+ATOM    727  C   GLY B  37      17.537 -11.787  17.240  1.00  0.00     0.236 C 
+ATOM    728  O   GLY B  37      16.610 -11.510  18.012  1.00  0.00    -0.272 OA
+ATOM    729  N   VAL B  38      18.800 -11.418  17.404  1.00  0.00    -0.346 N 
+ATOM    730  HN  VAL B  38      19.437 -11.533  16.616  1.00  0.00     0.163 HD
+ATOM    731  CA  VAL B  38      19.330 -10.866  18.623  1.00  0.00     0.180 C 
+ATOM    732  C   VAL B  38      20.245  -9.675  18.310  1.00  0.00     0.241 C 
+ATOM    733  O   VAL B  38      20.910  -9.655  17.264  1.00  0.00    -0.271 OA
+ATOM    734  CB  VAL B  38      20.134 -11.965  19.397  1.00  0.00     0.009 C 
+ATOM    735  CG1 VAL B  38      20.710 -11.429  20.687  1.00  0.00     0.012 C 
+ATOM    736  CG2 VAL B  38      19.238 -13.182  19.706  1.00  0.00     0.012 C 
+ATOM    737  N   GLY B  39      20.296  -8.697  19.221  1.00  0.00    -0.351 N 
+ATOM    738  HN  GLY B  39      19.670  -8.732  20.026  1.00  0.00     0.163 HD
+ATOM    739  CA  GLY B  39      21.225  -7.584  19.089  1.00  0.00     0.225 C 
+ATOM    740  C   GLY B  39      21.746  -7.027  20.396  1.00  0.00     0.236 C 
+ATOM    741  O   GLY B  39      21.236  -7.344  21.456  1.00  0.00    -0.272 OA
+ATOM    742  N   VAL B  40      22.763  -6.174  20.308  1.00  0.00    -0.346 N 
+ATOM    743  HN  VAL B  40      23.122  -5.927  19.386  1.00  0.00     0.163 HD
+ATOM    744  CA  VAL B  40      23.379  -5.582  21.486  1.00  0.00     0.180 C 
+ATOM    745  C   VAL B  40      23.345  -4.065  21.426  1.00  0.00     0.241 C 
+ATOM    746  O   VAL B  40      23.765  -3.464  20.439  1.00  0.00    -0.271 OA
+ATOM    747  CB  VAL B  40      24.839  -6.057  21.647  1.00  0.00     0.009 C 
+ATOM    748  CG1 VAL B  40      25.517  -5.357  22.823  1.00  0.00     0.012 C 
+ATOM    749  CG2 VAL B  40      24.874  -7.554  21.844  1.00  0.00     0.012 C 
+ATOM    750  N   GLN B  41      22.840  -3.454  22.490  1.00  0.00    -0.346 N 
+ATOM    751  HN  GLN B  41      22.427  -4.017  23.234  1.00  0.00     0.163 HD
+ATOM    752  CA  GLN B  41      22.858  -2.010  22.628  1.00  0.00     0.177 C 
+ATOM    753  C   GLN B  41      24.047  -1.659  23.489  1.00  0.00     0.241 C 
+ATOM    754  O   GLN B  41      24.165  -2.146  24.609  1.00  0.00    -0.271 OA
+ATOM    755  CB  GLN B  41      21.560  -1.497  23.256  1.00  0.00     0.044 C 
+ATOM    756  CG  GLN B  41      21.546   0.013  23.584  1.00  0.00     0.105 C 
+ATOM    757  CD  GLN B  41      21.151   0.904  22.393  1.00  0.00     0.215 C 
+ATOM    758  NE2 GLN B  41      21.085   2.201  22.641  1.00  0.00    -0.370 N 
+ATOM    759 1HE2 GLN B  41      21.293   2.592  23.560  1.00  0.00     0.159 HD
+ATOM    760 2HE2 GLN B  41      20.823   2.792  21.852  1.00  0.00     0.159 HD
+ATOM    761  OE1 GLN B  41      20.898   0.429  21.276  1.00  0.00    -0.274 OA
+ATOM    762  N   LYS B  42      24.940  -0.840  22.938  1.00  0.00    -0.346 N 
+ATOM    763  HN  LYS B  42      24.788  -0.540  21.975  1.00  0.00     0.163 HD
+ATOM    764  CA  LYS B  42      26.124  -0.347  23.634  1.00  0.00     0.176 C 
+ATOM    765  C   LYS B  42      26.366   1.087  23.214  1.00  0.00     0.241 C 
+ATOM    766  O   LYS B  42      26.540   1.374  22.027  1.00  0.00    -0.271 OA
+ATOM    767  CB  LYS B  42      27.353  -1.191  23.300  1.00  0.00     0.035 C 
+ATOM    768  CG  LYS B  42      28.550  -0.969  24.248  1.00  0.00     0.004 C 
+ATOM    769  CD  LYS B  42      29.881  -1.171  23.510  1.00  0.00     0.027 C 
+ATOM    770  CE  LYS B  42      31.132  -1.029  24.410  1.00  0.00     0.229 C 
+ATOM    771  NZ  LYS B  42      32.395  -1.269  23.606  1.00  0.00    -0.079 N 
+ATOM    772  HZ1 LYS B  42      33.219  -1.175  24.199  1.00  0.00     0.274 HD
+ATOM    773  HZ2 LYS B  42      32.445  -0.661  22.788  1.00  0.00     0.274 HD
+ATOM    774  HZ3 LYS B  42      32.374  -2.169  23.126  1.00  0.00     0.274 HD
+ATOM    775  N   GLU B  43      26.348   1.990  24.192  1.00  0.00    -0.346 N 
+ATOM    776  HN  GLU B  43      26.112   1.688  25.137  1.00  0.00     0.163 HD
+ATOM    777  CA  GLU B  43      26.655   3.399  23.958  1.00  0.00     0.177 C 
+ATOM    778  C   GLU B  43      25.734   4.048  22.930  1.00  0.00     0.240 C 
+ATOM    779  O   GLU B  43      26.206   4.746  22.035  1.00  0.00    -0.271 OA
+ATOM    780  CB  GLU B  43      28.116   3.555  23.522  1.00  0.00     0.045 C 
+ATOM    781  CG  GLU B  43      29.133   3.161  24.588  1.00  0.00     0.116 C 
+ATOM    782  CD  GLU B  43      30.551   3.010  24.041  1.00  0.00     0.172 C 
+ATOM    783  OE1 GLU B  43      30.731   3.019  22.801  1.00  0.00    -0.648 OA
+ATOM    784  OE2 GLU B  43      31.490   2.880  24.859  1.00  0.00    -0.648 OA
+ATOM    785  N   GLY B  44      24.427   3.815  23.052  1.00  0.00    -0.351 N 
+ATOM    786  HN  GLY B  44      24.104   3.181  23.783  1.00  0.00     0.163 HD
+ATOM    787  CA  GLY B  44      23.439   4.443  22.167  1.00  0.00     0.225 C 
+ATOM    788  C   GLY B  44      23.247   3.791  20.802  1.00  0.00     0.236 C 
+ATOM    789  O   GLY B  44      22.352   4.168  20.054  1.00  0.00    -0.272 OA
+ATOM    790  N   VAL B  45      24.080   2.806  20.476  1.00  0.00    -0.346 N 
+ATOM    791  HN  VAL B  45      24.771   2.501  21.161  1.00  0.00     0.163 HD
+ATOM    792  CA  VAL B  45      24.042   2.143  19.170  1.00  0.00     0.180 C 
+ATOM    793  C   VAL B  45      23.572   0.681  19.305  1.00  0.00     0.241 C 
+ATOM    794  O   VAL B  45      24.016  -0.055  20.196  1.00  0.00    -0.271 OA
+ATOM    795  CB  VAL B  45      25.437   2.247  18.476  1.00  0.00     0.009 C 
+ATOM    796  CG1 VAL B  45      25.497   1.442  17.173  1.00  0.00     0.012 C 
+ATOM    797  CG2 VAL B  45      25.816   3.738  18.246  1.00  0.00     0.012 C 
+ATOM    798  N   PHE B  46      22.656   0.280  18.427  1.00  0.00    -0.346 N 
+ATOM    799  HN  PHE B  46      22.301   0.947  17.742  1.00  0.00     0.163 HD
+ATOM    800  CA  PHE B  46      22.148  -1.076  18.416  1.00  0.00     0.180 C 
+ATOM    801  C   PHE B  46      22.851  -1.899  17.339  1.00  0.00     0.241 C 
+ATOM    802  O   PHE B  46      22.769  -1.566  16.161  1.00  0.00    -0.271 OA
+ATOM    803  CB  PHE B  46      20.639  -1.068  18.201  1.00  0.00     0.073 C 
+ATOM    804  CG  PHE B  46      19.996  -2.393  18.423  1.00  0.00    -0.056 A 
+ATOM    805  CD1 PHE B  46      19.756  -2.859  19.714  1.00  0.00     0.007 A 
+ATOM    806  CD2 PHE B  46      19.638  -3.193  17.340  1.00  0.00     0.007 A 
+ATOM    807  CE1 PHE B  46      19.151  -4.094  19.927  1.00  0.00     0.001 A 
+ATOM    808  CE2 PHE B  46      19.034  -4.435  17.540  1.00  0.00     0.001 A 
+ATOM    809  CZ  PHE B  46      18.793  -4.888  18.833  1.00  0.00     0.000 A 
+ATOM    810  N   HIS B  47      23.537  -2.966  17.762  1.00  0.00    -0.346 N 
+ATOM    811  HN  HIS B  47      23.471  -3.222  18.747  1.00  0.00     0.163 HD
+ATOM    812  CA  HIS B  47      24.379  -3.788  16.886  1.00  0.00     0.182 C 
+ATOM    813  C   HIS B  47      23.744  -5.135  16.625  1.00  0.00     0.241 C 
+ATOM    814  O   HIS B  47      23.417  -5.850  17.550  1.00  0.00    -0.271 OA
+ATOM    815  CB  HIS B  47      25.759  -4.054  17.516  1.00  0.00     0.093 C 
+ATOM    816  CG  HIS B  47      26.461  -2.823  17.995  1.00  0.00     0.028 A 
+ATOM    817  CD2 HIS B  47      27.539  -2.164  17.505  1.00  0.00     0.114 A 
+ATOM    818  ND1 HIS B  47      26.067  -2.133  19.123  1.00  0.00    -0.354 N 
+ATOM    819  HD1 HIS B  47      25.289  -2.389  19.730  1.00  0.00     0.166 HD
+ATOM    820  CE1 HIS B  47      26.858  -1.087  19.292  1.00  0.00     0.180 A 
+ATOM    821  NE2 HIS B  47      27.761  -1.086  18.326  1.00  0.00    -0.360 N 
+ATOM    822  HE2 HIS B  47      28.503  -0.396  18.210  1.00  0.00     0.166 HD
+ATOM    823  N   THR B  48      23.596  -5.501  15.367  1.00  0.00    -0.344 N 
+ATOM    824  HN  THR B  48      23.830  -4.853  14.615  1.00  0.00     0.163 HD
+ATOM    825  CA  THR B  48      23.101  -6.823  15.058  1.00  0.00     0.205 C 
+ATOM    826  C   THR B  48      23.725  -7.350  13.772  1.00  0.00     0.243 C 
+ATOM    827  O   THR B  48      24.716  -6.788  13.264  1.00  0.00    -0.271 OA
+ATOM    828  CB  THR B  48      21.517  -6.916  15.109  1.00  0.00     0.146 C 
+ATOM    829  CG2 THR B  48      20.829  -5.945  14.135  1.00  0.00     0.042 C 
+ATOM    830  OG1 THR B  48      21.104  -8.260  14.820  1.00  0.00    -0.393 OA
+ATOM    831  HG1 THR B  48      20.156  -8.316  14.851  1.00  0.00     0.210 HD
+ATOM    832  N   MET B  49      23.200  -8.452  13.260  1.00  0.00    -0.346 N 
+ATOM    833  HN  MET B  49      22.409  -8.903  13.719  1.00  0.00     0.163 HD
+ATOM    834  CA  MET B  49      23.757  -9.020  12.036  1.00  0.00     0.177 C 
+ATOM    835  C   MET B  49      22.927  -8.617  10.825  1.00  0.00     0.241 C 
+ATOM    836  O   MET B  49      21.697  -8.603  10.876  1.00  0.00    -0.271 OA
+ATOM    837  CB  MET B  49      23.882 -10.538  12.148  1.00  0.00     0.045 C 
+ATOM    838  CG  MET B  49      24.835 -11.004  13.261  1.00  0.00     0.076 C 
+ATOM    839  SD  MET B  49      25.236 -12.728  13.018  1.00  0.00    -0.173 SA
+ATOM    840  CE  MET B  49      26.784 -12.621  12.116  1.00  0.00     0.089 C 
+ATOM    841  N   TRP B  50      23.601  -8.302   9.726  1.00  0.00    -0.346 N 
+ATOM    842  HN  TRP B  50      24.619  -8.369   9.725  1.00  0.00     0.163 HD
+ATOM    843  CA  TRP B  50      22.907  -7.861   8.517  1.00  0.00     0.181 C 
+ATOM    844  C   TRP B  50      21.714  -8.759   8.140  1.00  0.00     0.241 C 
+ATOM    845  O   TRP B  50      20.623  -8.256   7.861  1.00  0.00    -0.271 OA
+ATOM    846  CB  TRP B  50      23.877  -7.728   7.340  1.00  0.00     0.075 C 
+ATOM    847  CG  TRP B  50      23.174  -7.736   6.038  1.00  0.00    -0.028 A 
+ATOM    848  CD1 TRP B  50      23.090  -8.772   5.162  1.00  0.00     0.096 A 
+ATOM    849  CD2 TRP B  50      22.437  -6.653   5.459  1.00  0.00    -0.002 A 
+ATOM    850  CE2 TRP B  50      21.904  -7.123   4.239  1.00  0.00     0.042 A 
+ATOM    851  CE3 TRP B  50      22.143  -5.347   5.875  1.00  0.00     0.014 A 
+ATOM    852  NE1 TRP B  50      22.321  -8.419   4.083  1.00  0.00    -0.365 N 
+ATOM    853  HE1 TRP B  50      22.096  -9.023   3.293  1.00  0.00     0.165 HD
+ATOM    854  CZ2 TRP B  50      21.114  -6.334   3.415  1.00  0.00     0.030 A 
+ATOM    855  CZ3 TRP B  50      21.348  -4.557   5.064  1.00  0.00     0.001 A 
+ATOM    856  CH2 TRP B  50      20.841  -5.056   3.838  1.00  0.00     0.002 A 
+ATOM    857  N   HIS B  51      21.909 -10.078   8.145  1.00  0.00    -0.346 N 
+ATOM    858  HN  HIS B  51      22.763 -10.463   8.548  1.00  0.00     0.163 HD
+ATOM    859  CA  HIS B  51      20.906 -10.975   7.577  1.00  0.00     0.182 C 
+ATOM    860  C   HIS B  51      19.658 -11.086   8.453  1.00  0.00     0.241 C 
+ATOM    861  O   HIS B  51      18.642 -11.603   8.010  1.00  0.00    -0.271 OA
+ATOM    862  CB  HIS B  51      21.499 -12.355   7.238  1.00  0.00     0.093 C 
+ATOM    863  CG  HIS B  51      21.656 -13.255   8.427  1.00  0.00     0.028 A 
+ATOM    864  CD2 HIS B  51      20.748 -13.997   9.109  1.00  0.00     0.114 A 
+ATOM    865  ND1 HIS B  51      22.866 -13.443   9.066  1.00  0.00    -0.354 N 
+ATOM    866  HD1 HIS B  51      23.751 -13.017   8.791  1.00  0.00     0.166 HD
+ATOM    867  CE1 HIS B  51      22.695 -14.263  10.091  1.00  0.00     0.180 A 
+ATOM    868  NE2 HIS B  51      21.420 -14.616  10.138  1.00  0.00    -0.360 N 
+ATOM    869  HE2 HIS B  51      21.004 -15.244  10.825  1.00  0.00     0.166 HD
+ATOM    870  N   VAL B  52      19.730 -10.587   9.687  1.00  0.00    -0.346 N 
+ATOM    871  HN  VAL B  52      20.608 -10.175  10.002  1.00  0.00     0.163 HD
+ATOM    872  CA  VAL B  52      18.587 -10.611  10.607  1.00  0.00     0.180 C 
+ATOM    873  C   VAL B  52      17.534  -9.547  10.241  1.00  0.00     0.241 C 
+ATOM    874  O   VAL B  52      16.332  -9.830  10.242  1.00  0.00    -0.271 OA
+ATOM    875  CB  VAL B  52      19.048 -10.493  12.096  1.00  0.00     0.009 C 
+ATOM    876  CG1 VAL B  52      17.909 -10.106  13.016  1.00  0.00     0.012 C 
+ATOM    877  CG2 VAL B  52      19.673 -11.811  12.570  1.00  0.00     0.012 C 
+ATOM    878  N   THR B  53      17.983  -8.343   9.896  1.00  0.00    -0.344 N 
+ATOM    879  HN  THR B  53      18.988  -8.199   9.796  1.00  0.00     0.163 HD
+ATOM    880  CA  THR B  53      17.074  -7.218   9.656  1.00  0.00     0.205 C 
+ATOM    881  C   THR B  53      17.062  -6.765   8.195  1.00  0.00     0.243 C 
+ATOM    882  O   THR B  53      16.067  -6.206   7.722  1.00  0.00    -0.271 OA
+ATOM    883  CB  THR B  53      17.453  -5.990  10.520  1.00  0.00     0.146 C 
+ATOM    884  CG2 THR B  53      17.605  -6.378  11.996  1.00  0.00     0.042 C 
+ATOM    885  OG1 THR B  53      18.678  -5.425  10.024  1.00  0.00    -0.393 OA
+ATOM    886  HG1 THR B  53      18.911  -4.672  10.554  1.00  0.00     0.210 HD
+ATOM    887  N   ARG B  54      18.177  -7.002   7.499  1.00  0.00    -0.346 N 
+ATOM    888  HN  ARG B  54      18.909  -7.564   7.933  1.00  0.00     0.163 HD
+ATOM    889  CA  ARG B  54      18.403  -6.493   6.138  1.00  0.00     0.176 C 
+ATOM    890  C   ARG B  54      18.153  -4.978   6.015  1.00  0.00     0.240 C 
+ATOM    891  O   ARG B  54      17.742  -4.481   4.964  1.00  0.00    -0.271 OA
+ATOM    892  CB  ARG B  54      17.629  -7.309   5.079  1.00  0.00     0.036 C 
+ATOM    893  CG  ARG B  54      17.973  -8.791   5.094  1.00  0.00     0.023 C 
+ATOM    894  CD  ARG B  54      17.638  -9.573   3.811  1.00  0.00     0.138 C 
+ATOM    895  NE  ARG B  54      18.237 -10.916   3.875  1.00  0.00    -0.227 N 
+ATOM    896  HE  ARG B  54      19.146 -11.049   3.432  1.00  0.00     0.177 HD
+ATOM    897  CZ  ARG B  54      17.678 -11.974   4.471  1.00  0.00     0.665 C 
+ATOM    898  NH1 ARG B  54      16.481 -11.897   5.050  1.00  0.00    -0.235 N 
+ATOM    899 1HH1 ARG B  54      16.054 -12.704   5.505  1.00  0.00     0.174 HD
+ATOM    900 2HH1 ARG B  54      15.986 -11.005   5.035  1.00  0.00     0.174 HD
+ATOM    901  NH2 ARG B  54      18.319 -13.130   4.490  1.00  0.00    -0.235 N 
+ATOM    902 1HH2 ARG B  54      17.892 -13.937   4.945  1.00  0.00     0.174 HD
+ATOM    903 2HH2 ARG B  54      19.236 -13.189   4.047  1.00  0.00     0.174 HD
+ATOM    904  N   GLY B  55      18.433  -4.255   7.099  1.00  0.00    -0.351 N 
+ATOM    905  HN  GLY B  55      18.721  -4.737   7.951  1.00  0.00     0.163 HD
+ATOM    906  CA  GLY B  55      18.343  -2.800   7.112  1.00  0.00     0.225 C 
+ATOM    907  C   GLY B  55      16.975  -2.253   7.468  1.00  0.00     0.236 C 
+ATOM    908  O   GLY B  55      16.780  -1.049   7.471  1.00  0.00    -0.272 OA
+ATOM    909  N   ALA B  56      16.027  -3.134   7.767  1.00  0.00    -0.347 N 
+ATOM    910  HN  ALA B  56      16.259  -4.127   7.780  1.00  0.00     0.163 HD
+ATOM    911  CA  ALA B  56      14.663  -2.721   8.077  1.00  0.00     0.172 C 
+ATOM    912  C   ALA B  56      14.643  -1.832   9.312  1.00  0.00     0.240 C 
+ATOM    913  O   ALA B  56      15.527  -1.919  10.166  1.00  0.00    -0.271 OA
+ATOM    914  CB  ALA B  56      13.768  -3.935   8.270  1.00  0.00     0.042 C 
+ATOM    915  N   VAL B  57      13.638  -0.972   9.399  1.00  0.00    -0.346 N 
+ATOM    916  HN  VAL B  57      12.920  -0.969   8.674  1.00  0.00     0.163 HD
+ATOM    917  CA  VAL B  57      13.536  -0.036  10.501  1.00  0.00     0.180 C 
+ATOM    918  C   VAL B  57      13.178  -0.789  11.774  1.00  0.00     0.241 C 
+ATOM    919  O   VAL B  57      12.316  -1.666  11.763  1.00  0.00    -0.271 OA
+ATOM    920  CB  VAL B  57      12.495   1.068  10.207  1.00  0.00     0.009 C 
+ATOM    921  CG1 VAL B  57      12.371   2.021  11.376  1.00  0.00     0.012 C 
+ATOM    922  CG2 VAL B  57      12.881   1.838   8.947  1.00  0.00     0.012 C 
+ATOM    923  N   LEU B  58      13.874  -0.472  12.857  1.00  0.00    -0.346 N 
+ATOM    924  HN  LEU B  58      14.676   0.152  12.772  1.00  0.00     0.163 HD
+ATOM    925  CA  LEU B  58      13.515  -0.997  14.160  1.00  0.00     0.177 C 
+ATOM    926  C   LEU B  58      12.623  -0.003  14.892  1.00  0.00     0.241 C 
+ATOM    927  O   LEU B  58      12.608   1.197  14.590  1.00  0.00    -0.271 OA
+ATOM    928  CB  LEU B  58      14.764  -1.301  14.994  1.00  0.00     0.038 C 
+ATOM    929  CG  LEU B  58      15.827  -2.222  14.389  1.00  0.00    -0.020 C 
+ATOM    930  CD1 LEU B  58      16.988  -2.334  15.339  1.00  0.00     0.009 C 
+ATOM    931  CD2 LEU B  58      15.291  -3.593  14.044  1.00  0.00     0.009 C 
+ATOM    932  N   THR B  59      11.870  -0.500  15.862  1.00  0.00    -0.344 N 
+ATOM    933  HN  THR B  59      11.970  -1.478  16.134  1.00  0.00     0.163 HD
+ATOM    934  CA  THR B  59      10.907   0.340  16.536  1.00  0.00     0.205 C 
+ATOM    935  C   THR B  59      10.904   0.056  18.038  1.00  0.00     0.243 C 
+ATOM    936  O   THR B  59      10.822  -1.101  18.472  1.00  0.00    -0.271 OA
+ATOM    937  CB  THR B  59       9.517   0.215  15.864  1.00  0.00     0.146 C 
+ATOM    938  CG2 THR B  59       8.529  -0.623  16.683  1.00  0.00     0.042 C 
+ATOM    939  OG1 THR B  59       8.984   1.522  15.648  1.00  0.00    -0.393 OA
+ATOM    940  HG1 THR B  59       9.596   2.041  15.140  1.00  0.00     0.210 HD
+ATOM    941  N   HIS B  60      11.050   1.115  18.831  1.00  0.00    -0.346 N 
+ATOM    942  HN  HIS B  60      11.239   2.032  18.426  1.00  0.00     0.163 HD
+ATOM    943  CA  HIS B  60      10.940   0.966  20.277  1.00  0.00     0.182 C 
+ATOM    944  C   HIS B  60      10.016   2.002  20.865  1.00  0.00     0.241 C 
+ATOM    945  O   HIS B  60      10.140   3.206  20.589  1.00  0.00    -0.271 OA
+ATOM    946  CB  HIS B  60      12.296   0.976  20.977  1.00  0.00     0.093 C 
+ATOM    947  CG  HIS B  60      12.222   0.558  22.412  1.00  0.00     0.028 A 
+ATOM    948  CD2 HIS B  60      11.998  -0.652  22.976  1.00  0.00     0.114 A 
+ATOM    949  ND1 HIS B  60      12.367   1.447  23.457  1.00  0.00    -0.354 N 
+ATOM    950  HD1 HIS B  60      12.538   2.448  23.361  1.00  0.00     0.166 HD
+ATOM    951  CE1 HIS B  60      12.250   0.797  24.603  1.00  0.00     0.180 A 
+ATOM    952  NE2 HIS B  60      12.028  -0.478  24.339  1.00  0.00    -0.360 N 
+ATOM    953  HE2 HIS B  60      11.900  -1.214  25.034  1.00  0.00     0.166 HD
+ATOM    954  N   ASN B  61       9.103   1.507  21.695  1.00  0.00    -0.346 N 
+ATOM    955  HN  ASN B  61       9.227   0.554  22.038  1.00  0.00     0.163 HD
+ATOM    956  CA  ASN B  61       7.932   2.257  22.141  1.00  0.00     0.185 C 
+ATOM    957  C   ASN B  61       6.966   2.489  20.958  1.00  0.00     0.241 C 
+ATOM    958  O   ASN B  61       6.288   1.536  20.560  1.00  0.00    -0.271 OA
+ATOM    959  CB  ASN B  61       8.310   3.520  22.939  1.00  0.00     0.137 C 
+ATOM    960  CG  ASN B  61       9.222   3.212  24.125  1.00  0.00     0.217 C 
+ATOM    961  ND2 ASN B  61      10.327   3.946  24.232  1.00  0.00    -0.370 N 
+ATOM    962 1HD2 ASN B  61      10.936   3.740  25.024  1.00  0.00     0.159 HD
+ATOM    963 2HD2 ASN B  61      10.563   4.683  23.567  1.00  0.00     0.159 HD
+ATOM    964  OD1 ASN B  61       8.936   2.319  24.931  1.00  0.00    -0.274 OA
+ATOM    965  N   GLY B  62       6.924   3.668  20.331  1.00  0.00    -0.351 N 
+ATOM    966  HN  GLY B  62       6.146   3.819  19.689  1.00  0.00     0.163 HD
+ATOM    967  CA  GLY B  62       7.881   4.763  20.472  1.00  0.00     0.225 C 
+ATOM    968  C   GLY B  62       8.135   5.294  19.076  1.00  0.00     0.236 C 
+ATOM    969  O   GLY B  62       7.188   5.576  18.335  1.00  0.00    -0.272 OA
+ATOM    970  N   LYS B  63       9.401   5.431  18.698  1.00  0.00    -0.346 N 
+ATOM    971  HN  LYS B  63      10.159   5.226  19.349  1.00  0.00     0.163 HD
+ATOM    972  CA  LYS B  63       9.694   5.878  17.342  1.00  0.00     0.176 C 
+ATOM    973  C   LYS B  63      10.782   5.068  16.616  1.00  0.00     0.241 C 
+ATOM    974  O   LYS B  63      11.277   4.054  17.115  1.00  0.00    -0.271 OA
+ATOM    975  CB  LYS B  63       9.919   7.404  17.265  1.00  0.00     0.035 C 
+ATOM    976  CG  LYS B  63       8.605   8.200  17.093  1.00  0.00     0.004 C 
+ATOM    977  CD  LYS B  63       8.749   9.480  16.251  1.00  0.00     0.027 C 
+ATOM    978  CE  LYS B  63       8.746  10.745  17.108  1.00  0.00     0.229 C 
+ATOM    979  NZ  LYS B  63      10.085  11.054  17.685  1.00  0.00    -0.079 N 
+ATOM    980  HZ1 LYS B  63      10.083  11.898  18.257  1.00  0.00     0.274 HD
+ATOM    981  HZ2 LYS B  63      10.794  11.110  16.954  1.00  0.00     0.274 HD
+ATOM    982  HZ3 LYS B  63      10.450  10.258  18.209  1.00  0.00     0.274 HD
+ATOM    983  N   ARG B  64      11.118   5.535  15.420  1.00  0.00    -0.346 N 
+ATOM    984  HN  ARG B  64      10.731   6.432  15.125  1.00  0.00     0.163 HD
+ATOM    985  CA  ARG B  64      12.005   4.839  14.511  1.00  0.00     0.176 C 
+ATOM    986  C   ARG B  64      13.460   4.806  14.990  1.00  0.00     0.241 C 
+ATOM    987  O   ARG B  64      13.932   5.701  15.697  1.00  0.00    -0.271 OA
+ATOM    988  CB  ARG B  64      11.900   5.446  13.107  1.00  0.00     0.036 C 
+ATOM    989  CG  ARG B  64      10.536   5.252  12.451  1.00  0.00     0.023 C 
+ATOM    990  CD  ARG B  64      10.464   5.952  11.102  1.00  0.00     0.138 C 
+ATOM    991  NE  ARG B  64       9.228   5.632  10.380  1.00  0.00    -0.227 N 
+ATOM    992  HE  ARG B  64       9.173   4.723   9.921  1.00  0.00     0.177 HD
+ATOM    993  CZ  ARG B  64       8.169   6.439  10.277  1.00  0.00     0.665 C 
+ATOM    994  NH1 ARG B  64       8.169   7.641  10.850  1.00  0.00    -0.235 N 
+ATOM    995 1HH1 ARG B  64       8.991   7.945  11.372  1.00  0.00     0.174 HD
+ATOM    996 2HH1 ARG B  64       7.360   8.257  10.771  1.00  0.00     0.174 HD
+ATOM    997  NH2 ARG B  64       7.097   6.042   9.596  1.00  0.00    -0.235 N 
+ATOM    998 1HH2 ARG B  64       7.097   5.121   9.157  1.00  0.00     0.174 HD
+ATOM    999 2HH2 ARG B  64       6.288   6.658   9.517  1.00  0.00     0.174 HD
+ATOM   1000  N   LEU B  65      14.134   3.725  14.622  1.00  0.00    -0.346 N 
+ATOM   1001  HN  LEU B  65      13.616   2.969  14.174  1.00  0.00     0.163 HD
+ATOM   1002  CA  LEU B  65      15.556   3.548  14.814  1.00  0.00     0.177 C 
+ATOM   1003  C   LEU B  65      16.014   3.012  13.473  1.00  0.00     0.241 C 
+ATOM   1004  O   LEU B  65      15.494   2.008  12.979  1.00  0.00    -0.271 OA
+ATOM   1005  CB  LEU B  65      15.815   2.555  15.942  1.00  0.00     0.038 C 
+ATOM   1006  CG  LEU B  65      17.213   2.348  16.535  1.00  0.00    -0.020 C 
+ATOM   1007  CD1 LEU B  65      18.040   3.638  16.612  1.00  0.00     0.009 C 
+ATOM   1008  CD2 LEU B  65      17.072   1.693  17.918  1.00  0.00     0.009 C 
+ATOM   1009  N   GLU B  66      16.962   3.714  12.869  1.00  0.00    -0.346 N 
+ATOM   1010  HN  GLU B  66      17.488   4.406  13.403  1.00  0.00     0.163 HD
+ATOM   1011  CA  GLU B  66      17.267   3.520  11.468  1.00  0.00     0.177 C 
+ATOM   1012  C   GLU B  66      18.736   3.137  11.301  1.00  0.00     0.243 C 
+ATOM   1013  O   GLU B  66      19.567   3.515  12.125  1.00  0.00    -0.271 OA
+ATOM   1014  CB  GLU B  66      16.916   4.796  10.698  1.00  0.00     0.045 C 
+ATOM   1015  CG  GLU B  66      15.903   4.572   9.595  1.00  0.00     0.116 C 
+ATOM   1016  CD  GLU B  66      15.153   5.830   9.220  1.00  0.00     0.172 C 
+ATOM   1017  OE1 GLU B  66      15.807   6.842   8.890  1.00  0.00    -0.648 OA
+ATOM   1018  OE2 GLU B  66      13.901   5.811   9.245  1.00  0.00    -0.648 OA
+ATOM   1019  N   PRO B  67      19.064   2.370  10.249  1.00  0.00    -0.337 N 
+ATOM   1020  CA  PRO B  67      20.450   1.903  10.141  1.00  0.00     0.179 C 
+ATOM   1021  C   PRO B  67      21.421   3.021   9.791  1.00  0.00     0.241 C 
+ATOM   1022  O   PRO B  67      21.087   3.911   9.027  1.00  0.00    -0.271 OA
+ATOM   1023  CB  PRO B  67      20.393   0.851   9.014  1.00  0.00     0.037 C 
+ATOM   1024  CG  PRO B  67      19.193   1.226   8.200  1.00  0.00     0.022 C 
+ATOM   1025  CD  PRO B  67      18.205   1.850   9.165  1.00  0.00     0.127 C 
+ATOM   1026  N   ASN B  68      22.620   2.961  10.353  1.00  0.00    -0.346 N 
+ATOM   1027  HN  ASN B  68      22.831   2.192  10.989  1.00  0.00     0.163 HD
+ATOM   1028  CA  ASN B  68      23.641   3.958  10.090  1.00  0.00     0.185 C 
+ATOM   1029  C   ASN B  68      24.882   3.369   9.432  1.00  0.00     0.241 C 
+ATOM   1030  O   ASN B  68      25.597   4.059   8.700  1.00  0.00    -0.271 OA
+ATOM   1031  CB  ASN B  68      24.028   4.688  11.380  1.00  0.00     0.137 C 
+ATOM   1032  CG  ASN B  68      22.972   5.676  11.827  1.00  0.00     0.217 C 
+ATOM   1033  ND2 ASN B  68      21.794   5.177  12.185  1.00  0.00    -0.370 N 
+ATOM   1034 1HD2 ASN B  68      21.597   4.176  12.173  1.00  0.00     0.159 HD
+ATOM   1035 2HD2 ASN B  68      21.082   5.843  12.486  1.00  0.00     0.159 HD
+ATOM   1036  OD1 ASN B  68      23.209   6.882  11.842  1.00  0.00    -0.274 OA
+ATOM   1037  N   TRP B  69      25.152   2.105   9.711  1.00  0.00    -0.346 N 
+ATOM   1038  HN  TRP B  69      24.559   1.601  10.370  1.00  0.00     0.163 HD
+ATOM   1039  CA  TRP B  69      26.278   1.420   9.096  1.00  0.00     0.181 C 
+ATOM   1040  C   TRP B  69      25.937  -0.058   8.846  1.00  0.00     0.241 C 
+ATOM   1041  O   TRP B  69      25.331  -0.701   9.678  1.00  0.00    -0.271 OA
+ATOM   1042  CB  TRP B  69      27.552   1.567   9.954  1.00  0.00     0.075 C 
+ATOM   1043  CG  TRP B  69      28.723   0.791   9.406  1.00  0.00    -0.028 A 
+ATOM   1044  CD1 TRP B  69      29.652   1.232   8.503  1.00  0.00     0.096 A 
+ATOM   1045  CD2 TRP B  69      29.082  -0.565   9.718  1.00  0.00    -0.002 A 
+ATOM   1046  CE2 TRP B  69      30.242  -0.874   8.968  1.00  0.00     0.042 A 
+ATOM   1047  CE3 TRP B  69      28.542  -1.545  10.566  1.00  0.00     0.014 A 
+ATOM   1048  NE1 TRP B  69      30.564   0.237   8.231  1.00  0.00    -0.365 N 
+ATOM   1049  HE1 TRP B  69      31.351   0.314   7.586  1.00  0.00     0.165 HD
+ATOM   1050  CZ2 TRP B  69      30.866  -2.124   9.032  1.00  0.00     0.030 A 
+ATOM   1051  CZ3 TRP B  69      29.163  -2.788  10.635  1.00  0.00     0.001 A 
+ATOM   1052  CH2 TRP B  69      30.316  -3.066   9.872  1.00  0.00     0.002 A 
+ATOM   1053  N   ALA B  70      26.324  -0.593   7.699  1.00  0.00    -0.346 N 
+ATOM   1054  HN  ALA B  70      26.806  -0.017   7.008  1.00  0.00     0.163 HD
+ATOM   1055  CA  ALA B  70      26.067  -1.998   7.416  1.00  0.00     0.172 C 
+ATOM   1056  C   ALA B  70      27.124  -2.507   6.474  1.00  0.00     0.240 C 
+ATOM   1057  O   ALA B  70      27.625  -1.750   5.649  1.00  0.00    -0.271 OA
+ATOM   1058  CB  ALA B  70      24.674  -2.191   6.806  1.00  0.00     0.042 C 
+ATOM   1059  N   SER B  71      27.465  -3.785   6.613  1.00  0.00    -0.344 N 
+ATOM   1060  HN  SER B  71      27.094  -4.306   7.408  1.00  0.00     0.163 HD
+ATOM   1061  CA  SER B  71      28.344  -4.470   5.680  1.00  0.00     0.200 C 
+ATOM   1062  C   SER B  71      27.889  -5.895   5.423  1.00  0.00     0.243 C 
+ATOM   1063  O   SER B  71      27.892  -6.727   6.327  1.00  0.00    -0.271 OA
+ATOM   1064  CB  SER B  71      29.778  -4.469   6.200  1.00  0.00     0.199 C 
+ATOM   1065  OG  SER B  71      30.526  -5.459   5.529  1.00  0.00    -0.398 OA
+ATOM   1066  HG  SER B  71      31.419  -5.458   5.853  1.00  0.00     0.209 HD
+ATOM   1067  N   VAL B  72      27.520  -6.180   4.182  1.00  0.00    -0.346 N 
+ATOM   1068  HN  VAL B  72      27.531  -5.442   3.478  1.00  0.00     0.163 HD
+ATOM   1069  CA  VAL B  72      27.094  -7.537   3.794  1.00  0.00     0.180 C 
+ATOM   1070  C   VAL B  72      28.184  -8.612   3.988  1.00  0.00     0.241 C 
+ATOM   1071  O   VAL B  72      27.908  -9.667   4.552  1.00  0.00    -0.271 OA
+ATOM   1072  CB  VAL B  72      26.506  -7.585   2.354  1.00  0.00     0.009 C 
+ATOM   1073  CG1 VAL B  72      26.036  -8.999   2.013  1.00  0.00     0.012 C 
+ATOM   1074  CG2 VAL B  72      25.323  -6.636   2.250  1.00  0.00     0.012 C 
+ATOM   1075  N   LYS B  73      29.412  -8.337   3.551  1.00  0.00    -0.346 N 
+ATOM   1076  HN  LYS B  73      29.593  -7.432   3.117  1.00  0.00     0.163 HD
+ATOM   1077  CA  LYS B  73      30.508  -9.298   3.677  1.00  0.00     0.176 C 
+ATOM   1078  C   LYS B  73      30.737  -9.672   5.146  1.00  0.00     0.241 C 
+ATOM   1079  O   LYS B  73      30.887 -10.852   5.488  1.00  0.00    -0.271 OA
+ATOM   1080  CB  LYS B  73      31.776  -8.723   3.044  1.00  0.00     0.035 C 
+ATOM   1081  CG  LYS B  73      32.919  -9.710   2.851  1.00  0.00     0.004 C 
+ATOM   1082  CD  LYS B  73      34.208  -8.972   2.493  1.00  0.00     0.027 C 
+ATOM   1083  CE  LYS B  73      35.436  -9.837   2.763  1.00  0.00     0.229 C 
+ATOM   1084  NZ  LYS B  73      35.701 -10.737   1.610  1.00  0.00    -0.079 N 
+ATOM   1085  HZ1 LYS B  73      36.522 -11.315   1.790  1.00  0.00     0.274 HD
+ATOM   1086  HZ2 LYS B  73      35.787 -10.219   0.736  1.00  0.00     0.274 HD
+ATOM   1087  HZ3 LYS B  73      34.885 -11.300   1.373  1.00  0.00     0.274 HD
+ATOM   1088  N   LYS B  74      30.733  -8.656   6.006  1.00  0.00    -0.346 N 
+ATOM   1089  HN  LYS B  74      30.629  -7.713   5.632  1.00  0.00     0.163 HD
+ATOM   1090  CA  LYS B  74      30.868  -8.809   7.445  1.00  0.00     0.176 C 
+ATOM   1091  C   LYS B  74      29.629  -9.450   8.039  1.00  0.00     0.241 C 
+ATOM   1092  O   LYS B  74      29.710 -10.084   9.103  1.00  0.00    -0.271 OA
+ATOM   1093  CB  LYS B  74      31.011  -7.424   8.081  1.00  0.00     0.035 C 
+ATOM   1094  CG  LYS B  74      32.398  -7.010   8.571  1.00  0.00     0.004 C 
+ATOM   1095  CD  LYS B  74      33.514  -7.387   7.630  1.00  0.00     0.027 C 
+ATOM   1096  CE  LYS B  74      34.824  -6.769   8.110  1.00  0.00     0.229 C 
+ATOM   1097  NZ  LYS B  74      34.942  -5.335   7.639  1.00  0.00    -0.079 N 
+ATOM   1098  HZ1 LYS B  74      35.818  -4.922   7.960  1.00  0.00     0.274 HD
+ATOM   1099  HZ2 LYS B  74      34.135  -4.777   7.919  1.00  0.00     0.274 HD
+ATOM   1100  HZ3 LYS B  74      34.836  -5.259   6.627  1.00  0.00     0.274 HD
+ATOM   1101  N   ASP B  75      28.479  -9.238   7.385  1.00  0.00    -0.346 N 
+ATOM   1102  HN  ASP B  75      28.516  -8.777   6.476  1.00  0.00     0.163 HD
+ATOM   1103  CA  ASP B  75      27.171  -9.636   7.913  1.00  0.00     0.186 C 
+ATOM   1104  C   ASP B  75      26.912  -8.959   9.241  1.00  0.00     0.241 C 
+ATOM   1105  O   ASP B  75      26.552  -9.616  10.222  1.00  0.00    -0.271 OA
+ATOM   1106  CB  ASP B  75      27.045 -11.159   8.071  1.00  0.00     0.147 C 
+ATOM   1107  CG  ASP B  75      25.595 -11.615   8.218  1.00  0.00     0.175 C 
+ATOM   1108  OD1 ASP B  75      24.665 -10.821   7.902  1.00  0.00    -0.648 OA
+ATOM   1109  OD2 ASP B  75      25.379 -12.775   8.654  1.00  0.00    -0.648 OA
+ATOM   1110  N   LEU B  76      27.112  -7.645   9.263  1.00  0.00    -0.346 N 
+ATOM   1111  HN  LEU B  76      27.424  -7.188   8.406  1.00  0.00     0.163 HD
+ATOM   1112  CA  LEU B  76      26.908  -6.824  10.450  1.00  0.00     0.177 C 
+ATOM   1113  C   LEU B  76      26.164  -5.532  10.089  1.00  0.00     0.241 C 
+ATOM   1114  O   LEU B  76      26.273  -5.034   8.963  1.00  0.00    -0.271 OA
+ATOM   1115  CB  LEU B  76      28.247  -6.498  11.121  1.00  0.00     0.038 C 
+ATOM   1116  CG  LEU B  76      29.133  -7.659  11.620  1.00  0.00    -0.020 C 
+ATOM   1117  CD1 LEU B  76      30.523  -7.171  12.035  1.00  0.00     0.009 C 
+ATOM   1118  CD2 LEU B  76      28.465  -8.365  12.779  1.00  0.00     0.009 C 
+ATOM   1119  N   ILE B  77      25.390  -5.015  11.044  1.00  0.00    -0.346 N 
+ATOM   1120  HN  ILE B  77      25.282  -5.522  11.922  1.00  0.00     0.163 HD
+ATOM   1121  CA  ILE B  77      24.691  -3.742  10.869  1.00  0.00     0.180 C 
+ATOM   1122  C   ILE B  77      24.585  -2.999  12.216  1.00  0.00     0.241 C 
+ATOM   1123  O   ILE B  77      24.549  -3.625  13.282  1.00  0.00    -0.271 OA
+ATOM   1124  CB  ILE B  77      23.298  -3.974  10.212  1.00  0.00     0.013 C 
+ATOM   1125  CG1 ILE B  77      22.609  -2.644   9.861  1.00  0.00     0.002 C 
+ATOM   1126  CG2 ILE B  77      22.440  -4.902  11.068  1.00  0.00     0.012 C 
+ATOM   1127  CD1 ILE B  77      21.362  -2.809   8.997  1.00  0.00     0.005 C 
+ATOM   1128  N   SER B  78      24.580  -1.669  12.179  1.00  0.00    -0.344 N 
+ATOM   1129  HN  SER B  78      24.687  -1.186  11.287  1.00  0.00     0.163 HD
+ATOM   1130  CA  SER B  78      24.422  -0.897  13.410  1.00  0.00     0.200 C 
+ATOM   1131  C   SER B  78      23.385   0.200  13.256  1.00  0.00     0.243 C 
+ATOM   1132  O   SER B  78      23.327   0.886  12.231  1.00  0.00    -0.271 OA
+ATOM   1133  CB  SER B  78      25.771  -0.361  13.909  1.00  0.00     0.199 C 
+ATOM   1134  OG  SER B  78      26.304   0.618  13.036  1.00  0.00    -0.398 OA
+ATOM   1135  HG  SER B  78      27.139   0.950  13.345  1.00  0.00     0.209 HD
+ATOM   1136  N   TYR B  79      22.556   0.351  14.278  1.00  0.00    -0.346 N 
+ATOM   1137  HN  TYR B  79      22.671  -0.238  15.103  1.00  0.00     0.163 HD
+ATOM   1138  CA  TYR B  79      21.480   1.341  14.253  1.00  0.00     0.180 C 
+ATOM   1139  C   TYR B  79      21.782   2.469  15.226  1.00  0.00     0.241 C 
+ATOM   1140  O   TYR B  79      22.123   2.215  16.381  1.00  0.00    -0.271 OA
+ATOM   1141  CB  TYR B  79      20.150   0.692  14.627  1.00  0.00     0.073 C 
+ATOM   1142  CG  TYR B  79      19.564  -0.230  13.590  1.00  0.00    -0.056 A 
+ATOM   1143  CD1 TYR B  79      20.089  -1.511  13.370  1.00  0.00     0.010 A 
+ATOM   1144  CD2 TYR B  79      18.460   0.159  12.853  1.00  0.00     0.010 A 
+ATOM   1145  CE1 TYR B  79      19.535  -2.364  12.414  1.00  0.00     0.037 A 
+ATOM   1146  CE2 TYR B  79      17.905  -0.667  11.899  1.00  0.00     0.037 A 
+ATOM   1147  CZ  TYR B  79      18.432  -1.924  11.685  1.00  0.00     0.065 A 
+ATOM   1148  OH  TYR B  79      17.845  -2.732  10.741  1.00  0.00    -0.361 OA
+ATOM   1149  HH  TYR B  79      17.093  -2.432  10.244  1.00  0.00     0.217 HD
+ATOM   1150  N   GLY B  80      21.684   3.711  14.749  1.00  0.00    -0.351 N 
+ATOM   1151  HN  GLY B  80      21.503   3.842  13.754  1.00  0.00     0.163 HD
+ATOM   1152  CA  GLY B  80      21.827   4.901  15.606  1.00  0.00     0.225 C 
+ATOM   1153  C   GLY B  80      23.207   5.537  15.641  1.00  0.00     0.235 C 
+ATOM   1154  O   GLY B  80      23.397   6.613  16.214  1.00  0.00    -0.272 OA
+ATOM   1155  N   GLY B  81      24.175   4.869  15.033  1.00  0.00    -0.351 N 
+ATOM   1156  HN  GLY B  81      23.951   3.984  14.577  1.00  0.00     0.163 HD
+ATOM   1157  CA  GLY B  81      25.548   5.353  14.992  1.00  0.00     0.225 C 
+ATOM   1158  C   GLY B  81      26.407   4.307  14.322  1.00  0.00     0.235 C 
+ATOM   1159  O   GLY B  81      25.896   3.278  13.854  1.00  0.00    -0.272 OA
+ATOM   1160  N   GLY B  82      27.707   4.571  14.266  1.00  0.00    -0.351 N 
+ATOM   1161  HN  GLY B  82      28.046   5.471  14.605  1.00  0.00     0.163 HD
+ATOM   1162  CA  GLY B  82      28.658   3.611  13.735  1.00  0.00     0.225 C 
+ATOM   1163  C   GLY B  82      28.946   2.535  14.772  1.00  0.00     0.236 C 
+ATOM   1164  O   GLY B  82      28.526   2.641  15.923  1.00  0.00    -0.272 OA
+ATOM   1165  N   TRP B  83      29.673   1.508  14.355  1.00  0.00    -0.346 N 
+ATOM   1166  HN  TRP B  83      30.017   1.519  13.395  1.00  0.00     0.163 HD
+ATOM   1167  CA  TRP B  83      30.007   0.365  15.194  1.00  0.00     0.181 C 
+ATOM   1168  C   TRP B  83      30.802   0.770  16.436  1.00  0.00     0.241 C 
+ATOM   1169  O   TRP B  83      31.790   1.495  16.329  1.00  0.00    -0.271 OA
+ATOM   1170  CB  TRP B  83      30.815  -0.628  14.363  1.00  0.00     0.075 C 
+ATOM   1171  CG  TRP B  83      30.827  -2.004  14.900  1.00  0.00    -0.028 A 
+ATOM   1172  CD1 TRP B  83      31.841  -2.606  15.586  1.00  0.00     0.096 A 
+ATOM   1173  CD2 TRP B  83      29.781  -2.974  14.789  1.00  0.00    -0.002 A 
+ATOM   1174  CE2 TRP B  83      30.230  -4.145  15.436  1.00  0.00     0.042 A 
+ATOM   1175  CE3 TRP B  83      28.507  -2.966  14.210  1.00  0.00     0.014 A 
+ATOM   1176  NE1 TRP B  83      31.492  -3.895  15.907  1.00  0.00    -0.365 N 
+ATOM   1177  HE1 TRP B  83      32.078  -4.559  16.414  1.00  0.00     0.165 HD
+ATOM   1178  CZ2 TRP B  83      29.446  -5.301  15.525  1.00  0.00     0.030 A 
+ATOM   1179  CZ3 TRP B  83      27.730  -4.112  14.298  1.00  0.00     0.001 A 
+ATOM   1180  CH2 TRP B  83      28.206  -5.266  14.952  1.00  0.00     0.002 A 
+ATOM   1181  N   ARG B  84      30.367   0.294  17.603  1.00  0.00    -0.346 N 
+ATOM   1182  HN  ARG B  84      29.580  -0.355  17.603  1.00  0.00     0.163 HD
+ATOM   1183  CA  ARG B  84      30.975   0.665  18.894  1.00  0.00     0.176 C 
+ATOM   1184  C   ARG B  84      31.600  -0.500  19.663  1.00  0.00     0.241 C 
+ATOM   1185  O   ARG B  84      32.173  -0.298  20.734  1.00  0.00    -0.271 OA
+ATOM   1186  CB  ARG B  84      29.956   1.373  19.796  1.00  0.00     0.036 C 
+ATOM   1187  CG  ARG B  84      29.341   2.632  19.193  1.00  0.00     0.023 C 
+ATOM   1188  CD  ARG B  84      30.228   3.868  19.313  1.00  0.00     0.138 C 
+ATOM   1189  NE  ARG B  84      29.931   4.777  18.206  1.00  0.00    -0.227 N 
+ATOM   1190  HE  ARG B  84      30.281   4.517  17.284  1.00  0.00     0.177 HD
+ATOM   1191  CZ  ARG B  84      29.242   5.916  18.297  1.00  0.00     0.665 C 
+ATOM   1192  NH1 ARG B  84      28.772   6.350  19.468  1.00  0.00    -0.235 N 
+ATOM   1193 1HH1 ARG B  84      28.935   5.803  20.313  1.00  0.00     0.174 HD
+ATOM   1194 2HH1 ARG B  84      28.245   7.221  19.538  1.00  0.00     0.174 HD
+ATOM   1195  NH2 ARG B  84      29.029   6.629  17.195  1.00  0.00    -0.235 N 
+ATOM   1196 1HH2 ARG B  84      29.388   6.297  16.300  1.00  0.00     0.174 HD
+ATOM   1197 2HH2 ARG B  84      28.502   7.500  17.265  1.00  0.00     0.174 HD
+ATOM   1198  N   LEU B  85      31.478  -1.711  19.130  1.00  0.00    -0.346 N 
+ATOM   1199  HN  LEU B  85      30.958  -1.815  18.258  1.00  0.00     0.163 HD
+ATOM   1200  CA  LEU B  85      32.063  -2.902  19.749  1.00  0.00     0.177 C 
+ATOM   1201  C   LEU B  85      33.481  -3.121  19.216  1.00  0.00     0.241 C 
+ATOM   1202  O   LEU B  85      33.670  -3.720  18.158  1.00  0.00    -0.271 OA
+ATOM   1203  CB  LEU B  85      31.189  -4.130  19.474  1.00  0.00     0.038 C 
+ATOM   1204  CG  LEU B  85      29.678  -4.032  19.727  1.00  0.00    -0.020 C 
+ATOM   1205  CD1 LEU B  85      28.949  -5.254  19.184  1.00  0.00     0.009 C 
+ATOM   1206  CD2 LEU B  85      29.347  -3.839  21.198  1.00  0.00     0.009 C 
+ATOM   1207  N   SER B  86      34.473  -2.638  19.963  1.00  0.00    -0.344 N 
+ATOM   1208  HN  SER B  86      34.254  -2.282  20.894  1.00  0.00     0.163 HD
+ATOM   1209  CA  SER B  86      35.867  -2.595  19.506  1.00  0.00     0.200 C 
+ATOM   1210  C   SER B  86      36.764  -3.756  19.964  1.00  0.00     0.243 C 
+ATOM   1211  O   SER B  86      37.886  -3.898  19.464  1.00  0.00    -0.271 OA
+ATOM   1212  CB  SER B  86      36.505  -1.290  19.972  1.00  0.00     0.199 C 
+ATOM   1213  OG  SER B  86      36.587  -1.269  21.388  1.00  0.00    -0.398 OA
+ATOM   1214  HG  SER B  86      36.984  -0.456  21.678  1.00  0.00     0.209 HD
+ATOM   1215  N   ALA B  87      36.295  -4.557  20.922  1.00  0.00    -0.346 N 
+ATOM   1216  HN  ALA B  87      35.356  -4.400  21.287  1.00  0.00     0.163 HD
+ATOM   1217  CA  ALA B  87      37.096  -5.655  21.461  1.00  0.00     0.172 C 
+ATOM   1218  C   ALA B  87      37.352  -6.734  20.412  1.00  0.00     0.240 C 
+ATOM   1219  O   ALA B  87      36.479  -7.050  19.603  1.00  0.00    -0.271 OA
+ATOM   1220  CB  ALA B  87      36.439  -6.249  22.689  1.00  0.00     0.042 C 
+ATOM   1221  N   GLN B  88      38.563  -7.280  20.437  1.00  0.00    -0.346 N 
+ATOM   1222  HN  GLN B  88      39.202  -7.005  21.183  1.00  0.00     0.163 HD
+ATOM   1223  CA  GLN B  88      39.025  -8.251  19.454  1.00  0.00     0.177 C 
+ATOM   1224  C   GLN B  88      39.303  -9.559  20.183  1.00  0.00     0.241 C 
+ATOM   1225  O   GLN B  88      39.922  -9.546  21.243  1.00  0.00    -0.271 OA
+ATOM   1226  CB  GLN B  88      40.328  -7.743  18.830  1.00  0.00     0.044 C 
+ATOM   1227  CG  GLN B  88      40.378  -7.777  17.316  1.00  0.00     0.105 C 
+ATOM   1228  CD  GLN B  88      39.191  -7.055  16.666  1.00  0.00     0.215 C 
+ATOM   1229  NE2 GLN B  88      38.683  -7.631  15.582  1.00  0.00    -0.370 N 
+ATOM   1230 1HE2 GLN B  88      39.061  -8.493  15.189  1.00  0.00     0.159 HD
+ATOM   1231 2HE2 GLN B  88      37.894  -7.151  15.150  1.00  0.00     0.159 HD
+ATOM   1232  OE1 GLN B  88      38.730  -6.003  17.145  1.00  0.00    -0.274 OA
+ATOM   1233  N   TRP B  89      38.856 -10.682  19.623  1.00  0.00    -0.346 N 
+ATOM   1234  HN  TRP B  89      38.286 -10.629  18.779  1.00  0.00     0.163 HD
+ATOM   1235  CA  TRP B  89      39.168 -11.985  20.197  1.00  0.00     0.181 C 
+ATOM   1236  C   TRP B  89      40.640 -12.351  20.023  1.00  0.00     0.241 C 
+ATOM   1237  O   TRP B  89      41.193 -12.173  18.941  1.00  0.00    -0.271 OA
+ATOM   1238  CB  TRP B  89      38.309 -13.066  19.567  1.00  0.00     0.075 C 
+ATOM   1239  CG  TRP B  89      38.689 -14.436  20.030  1.00  0.00    -0.028 A 
+ATOM   1240  CD1 TRP B  89      38.490 -14.961  21.267  1.00  0.00     0.096 A 
+ATOM   1241  CD2 TRP B  89      39.342 -15.451  19.263  1.00  0.00    -0.002 A 
+ATOM   1242  CE2 TRP B  89      39.500 -16.569  20.105  1.00  0.00     0.042 A 
+ATOM   1243  CE3 TRP B  89      39.813 -15.522  17.945  1.00  0.00     0.014 A 
+ATOM   1244  NE1 TRP B  89      38.976 -16.240  21.326  1.00  0.00    -0.365 N 
+ATOM   1245  HE1 TRP B  89      38.952 -16.847  22.145  1.00  0.00     0.165 HD
+ATOM   1246  CZ2 TRP B  89      40.112 -17.746  19.677  1.00  0.00     0.030 A 
+ATOM   1247  CZ3 TRP B  89      40.421 -16.693  17.519  1.00  0.00     0.001 A 
+ATOM   1248  CH2 TRP B  89      40.561 -17.791  18.382  1.00  0.00     0.002 A 
+ATOM   1249  N   GLN B  90      41.264 -12.860  21.087  1.00  0.00    -0.346 N 
+ATOM   1250  HN  GLN B  90      40.765 -12.924  21.974  1.00  0.00     0.163 HD
+ATOM   1251  CA  GLN B  90      42.654 -13.330  21.009  1.00  0.00     0.177 C 
+ATOM   1252  C   GLN B  90      42.701 -14.836  20.800  1.00  0.00     0.241 C 
+ATOM   1253  O   GLN B  90      41.894 -15.578  21.370  1.00  0.00    -0.271 OA
+ATOM   1254  CB  GLN B  90      43.463 -12.973  22.260  1.00  0.00     0.044 C 
+ATOM   1255  CG  GLN B  90      43.183 -11.613  22.860  1.00  0.00     0.105 C 
+ATOM   1256  CD  GLN B  90      43.510 -10.470  21.918  1.00  0.00     0.215 C 
+ATOM   1257  NE2 GLN B  90      42.605  -9.501  21.842  1.00  0.00    -0.370 N 
+ATOM   1258 1HE2 GLN B  90      42.825  -8.732  21.209  1.00  0.00     0.159 HD
+ATOM   1259 2HE2 GLN B  90      41.739  -9.516  22.381  1.00  0.00     0.159 HD
+ATOM   1260  OE1 GLN B  90      44.561 -10.452  21.264  1.00  0.00    -0.274 OA
+ATOM   1261  N   LYS B  91      43.650 -15.275  19.978  1.00  0.00    -0.346 N 
+ATOM   1262  HN  LYS B  91      44.253 -14.592  19.519  1.00  0.00     0.163 HD
+ATOM   1263  CA  LYS B  91      43.865 -16.688  19.706  1.00  0.00     0.176 C 
+ATOM   1264  C   LYS B  91      44.156 -17.379  21.040  1.00  0.00     0.240 C 
+ATOM   1265  O   LYS B  91      44.919 -16.868  21.855  1.00  0.00    -0.271 OA
+ATOM   1266  CB  LYS B  91      45.016 -16.849  18.696  1.00  0.00     0.035 C 
+ATOM   1267  CG  LYS B  91      45.203 -18.252  18.084  1.00  0.00     0.004 C 
+ATOM   1268  CD  LYS B  91      45.570 -18.143  16.598  1.00  0.00     0.027 C 
+ATOM   1269  CE  LYS B  91      46.355 -19.357  16.090  1.00  0.00     0.229 C 
+ATOM   1270  NZ  LYS B  91      47.819 -19.252  16.382  1.00  0.00    -0.079 N 
+ATOM   1271  HZ1 LYS B  91      48.342 -20.060  16.044  1.00  0.00     0.274 HD
+ATOM   1272  HZ2 LYS B  91      47.985 -19.096  17.376  1.00  0.00     0.274 HD
+ATOM   1273  HZ3 LYS B  91      48.206 -18.383  16.014  1.00  0.00     0.274 HD
+ATOM   1274  N   GLY B  92      43.488 -18.502  21.283  1.00  0.00    -0.351 N 
+ATOM   1275  HN  GLY B  92      42.835 -18.850  20.581  1.00  0.00     0.163 HD
+ATOM   1276  CA  GLY B  92      43.658 -19.254  22.522  1.00  0.00     0.225 C 
+ATOM   1277  C   GLY B  92      42.929 -18.798  23.781  1.00  0.00     0.236 C 
+ATOM   1278  O   GLY B  92      43.089 -19.426  24.826  1.00  0.00    -0.272 OA
+ATOM   1279  N   GLU B  93      42.150 -17.718  23.720  1.00  0.00    -0.346 N 
+ATOM   1280  HN  GLU B  93      42.097 -17.174  22.859  1.00  0.00     0.163 HD
+ATOM   1281  CA  GLU B  93      41.365 -17.311  24.899  1.00  0.00     0.177 C 
+ATOM   1282  C   GLU B  93      39.960 -17.833  24.735  1.00  0.00     0.241 C 
+ATOM   1283  O   GLU B  93      39.415 -17.819  23.632  1.00  0.00    -0.271 OA
+ATOM   1284  CB  GLU B  93      41.282 -15.791  25.100  1.00  0.00     0.045 C 
+ATOM   1285  CG  GLU B  93      42.332 -14.943  24.416  1.00  0.00     0.116 C 
+ATOM   1286  CD  GLU B  93      43.602 -14.790  25.211  1.00  0.00     0.172 C 
+ATOM   1287  OE1 GLU B  93      44.416 -15.745  25.194  1.00  0.00    -0.648 OA
+ATOM   1288  OE2 GLU B  93      43.793 -13.713  25.834  1.00  0.00    -0.648 OA
+ATOM   1289  N   GLU B  94      39.363 -18.272  25.832  1.00  0.00    -0.346 N 
+ATOM   1290  HN  GLU B  94      39.847 -18.221  26.729  1.00  0.00     0.163 HD
+ATOM   1291  CA  GLU B  94      38.026 -18.825  25.765  1.00  0.00     0.177 C 
+ATOM   1292  C   GLU B  94      37.021 -17.694  25.850  1.00  0.00     0.241 C 
+ATOM   1293  O   GLU B  94      37.311 -16.656  26.435  1.00  0.00    -0.271 OA
+ATOM   1294  CB  GLU B  94      37.802 -19.866  26.867  1.00  0.00     0.045 C 
+ATOM   1295  CG  GLU B  94      37.794 -19.318  28.281  1.00  0.00     0.116 C 
+ATOM   1296  CD  GLU B  94      39.152 -19.338  28.965  1.00  0.00     0.172 C 
+ATOM   1297  OE1 GLU B  94      40.201 -19.305  28.284  1.00  0.00    -0.648 OA
+ATOM   1298  OE2 GLU B  94      39.165 -19.391  30.211  1.00  0.00    -0.648 OA
+ATOM   1299  N   VAL B  95      35.843 -17.907  25.273  1.00  0.00    -0.346 N 
+ATOM   1300  HN  VAL B  95      35.653 -18.827  24.876  1.00  0.00     0.163 HD
+ATOM   1301  CA  VAL B  95      34.812 -16.884  25.183  1.00  0.00     0.180 C 
+ATOM   1302  C   VAL B  95      33.505 -17.423  25.726  1.00  0.00     0.241 C 
+ATOM   1303  O   VAL B  95      33.383 -18.614  25.980  1.00  0.00    -0.271 OA
+ATOM   1304  CB  VAL B  95      34.562 -16.465  23.707  1.00  0.00     0.009 C 
+ATOM   1305  CG1 VAL B  95      35.813 -15.843  23.099  1.00  0.00     0.012 C 
+ATOM   1306  CG2 VAL B  95      34.093 -17.660  22.870  1.00  0.00     0.012 C 
+ATOM   1307  N   GLN B  96      32.522 -16.557  25.900  1.00  0.00    -0.346 N 
+ATOM   1308  HN  GLN B  96      32.710 -15.557  25.833  1.00  0.00     0.163 HD
+ATOM   1309  CA  GLN B  96      31.184 -17.019  26.184  1.00  0.00     0.177 C 
+ATOM   1310  C   GLN B  96      30.249 -16.482  25.119  1.00  0.00     0.241 C 
+ATOM   1311  O   GLN B  96      30.429 -15.367  24.613  1.00  0.00    -0.271 OA
+ATOM   1312  CB  GLN B  96      30.732 -16.595  27.580  1.00  0.00     0.044 C 
+ATOM   1313  CG  GLN B  96      31.443 -17.346  28.726  1.00  0.00     0.105 C 
+ATOM   1314  CD  GLN B  96      30.854 -17.071  30.119  1.00  0.00     0.215 C 
+ATOM   1315  NE2 GLN B  96      31.307 -17.836  31.112  1.00  0.00    -0.370 N 
+ATOM   1316 1HE2 GLN B  96      30.916 -17.654  32.036  1.00  0.00     0.159 HD
+ATOM   1317 2HE2 GLN B  96      32.001 -18.569  30.962  1.00  0.00     0.159 HD
+ATOM   1318  OE1 GLN B  96      30.019 -16.189  30.300  1.00  0.00    -0.274 OA
+ATOM   1319  N   VAL B  97      29.268 -17.299  24.762  1.00  0.00    -0.346 N 
+ATOM   1320  HN  VAL B  97      29.291 -18.266  25.087  1.00  0.00     0.163 HD
+ATOM   1321  CA  VAL B  97      28.164 -16.870  23.928  1.00  0.00     0.180 C 
+ATOM   1322  C   VAL B  97      26.958 -16.677  24.831  1.00  0.00     0.241 C 
+ATOM   1323  O   VAL B  97      26.585 -17.590  25.571  1.00  0.00    -0.271 OA
+ATOM   1324  CB  VAL B  97      27.822 -17.914  22.850  1.00  0.00     0.009 C 
+ATOM   1325  CG1 VAL B  97      26.739 -17.376  21.897  1.00  0.00     0.012 C 
+ATOM   1326  CG2 VAL B  97      29.067 -18.288  22.072  1.00  0.00     0.012 C 
+ATOM   1327  N   ILE B  98      26.363 -15.489  24.790  1.00  0.00    -0.346 N 
+ATOM   1328  HN  ILE B  98      26.785 -14.737  24.246  1.00  0.00     0.163 HD
+ATOM   1329  CA  ILE B  98      25.124 -15.242  25.504  1.00  0.00     0.180 C 
+ATOM   1330  C   ILE B  98      24.005 -15.596  24.539  1.00  0.00     0.241 C 
+ATOM   1331  O   ILE B  98      23.536 -14.756  23.760  1.00  0.00    -0.271 OA
+ATOM   1332  CB  ILE B  98      24.999 -13.776  26.026  1.00  0.00     0.013 C 
+ATOM   1333  CG1 ILE B  98      26.230 -13.379  26.845  1.00  0.00     0.002 C 
+ATOM   1334  CG2 ILE B  98      23.718 -13.608  26.863  1.00  0.00     0.012 C 
+ATOM   1335  CD1 ILE B  98      26.269 -11.911  27.276  1.00  0.00     0.005 C 
+ATOM   1336  N   ALA B  99      23.584 -16.852  24.585  1.00  0.00    -0.346 N 
+ATOM   1337  HN  ALA B  99      23.914 -17.468  25.328  1.00  0.00     0.163 HD
+ATOM   1338  CA  ALA B  99      22.663 -17.358  23.593  1.00  0.00     0.172 C 
+ATOM   1339  C   ALA B  99      21.240 -17.038  23.989  1.00  0.00     0.240 C 
+ATOM   1340  O   ALA B  99      20.765 -17.454  25.048  1.00  0.00    -0.271 OA
+ATOM   1341  CB  ALA B  99      22.843 -18.854  23.419  1.00  0.00     0.042 C 
+ATOM   1342  N   VAL B 100      20.557 -16.301  23.130  1.00  0.00    -0.346 N 
+ATOM   1343  HN  VAL B 100      21.011 -15.966  22.280  1.00  0.00     0.163 HD
+ATOM   1344  CA  VAL B 100      19.165 -15.963  23.383  1.00  0.00     0.180 C 
+ATOM   1345  C   VAL B 100      18.333 -16.636  22.313  1.00  0.00     0.241 C 
+ATOM   1346  O   VAL B 100      18.109 -16.071  21.238  1.00  0.00    -0.271 OA
+ATOM   1347  CB  VAL B 100      18.941 -14.422  23.397  1.00  0.00     0.009 C 
+ATOM   1348  CG1 VAL B 100      17.572 -14.080  23.972  1.00  0.00     0.012 C 
+ATOM   1349  CG2 VAL B 100      20.044 -13.720  24.204  1.00  0.00     0.012 C 
+ATOM   1350  N   GLU B 101      17.903 -17.860  22.597  1.00  0.00    -0.346 N 
+ATOM   1351  HN  GLU B 101      18.130 -18.274  23.501  1.00  0.00     0.163 HD
+ATOM   1352  CA  GLU B 101      17.113 -18.621  21.640  1.00  0.00     0.177 C 
+ATOM   1353  C   GLU B 101      15.631 -18.253  21.788  1.00  0.00     0.243 C 
+ATOM   1354  O   GLU B 101      15.222 -17.824  22.858  1.00  0.00    -0.271 OA
+ATOM   1355  CB  GLU B 101      17.306 -20.121  21.858  1.00  0.00     0.045 C 
+ATOM   1356  CG  GLU B 101      18.735 -20.610  21.837  1.00  0.00     0.116 C 
+ATOM   1357  CD  GLU B 101      18.831 -22.136  21.681  1.00  0.00     0.172 C 
+ATOM   1358  OE1 GLU B 101      18.757 -22.646  20.535  1.00  0.00    -0.648 OA
+ATOM   1359  OE2 GLU B 101      19.004 -22.826  22.716  1.00  0.00    -0.648 OA
+ATOM   1360  N   PRO B 102      14.834 -18.385  20.708  1.00  0.00    -0.337 N 
+ATOM   1361  CA  PRO B 102      13.393 -18.176  20.802  1.00  0.00     0.179 C 
+ATOM   1362  C   PRO B 102      12.709 -19.021  21.882  1.00  0.00     0.241 C 
+ATOM   1363  O   PRO B 102      12.881 -20.256  21.933  1.00  0.00    -0.271 OA
+ATOM   1364  CB  PRO B 102      12.901 -18.568  19.402  1.00  0.00     0.037 C 
+ATOM   1365  CG  PRO B 102      14.011 -18.147  18.529  1.00  0.00     0.022 C 
+ATOM   1366  CD  PRO B 102      15.261 -18.510  19.299  1.00  0.00     0.127 C 
+ATOM   1367  N   GLY B 103      11.950 -18.346  22.747  1.00  0.00    -0.351 N 
+ATOM   1368  HN  GLY B 103      11.886 -17.331  22.663  1.00  0.00     0.163 HD
+ATOM   1369  CA  GLY B 103      11.211 -19.014  23.806  1.00  0.00     0.225 C 
+ATOM   1370  C   GLY B 103      12.057 -19.580  24.933  1.00  0.00     0.236 C 
+ATOM   1371  O   GLY B 103      11.545 -20.298  25.781  1.00  0.00    -0.272 OA
+ATOM   1372  N   LYS B 104      13.348 -19.257  24.955  1.00  0.00    -0.346 N 
+ATOM   1373  HN  LYS B 104      13.722 -18.649  24.226  1.00  0.00     0.163 HD
+ATOM   1374  CA  LYS B 104      14.248 -19.756  26.006  1.00  0.00     0.176 C 
+ATOM   1375  C   LYS B 104      14.878 -18.613  26.803  1.00  0.00     0.241 C 
+ATOM   1376  O   LYS B 104      15.172 -17.535  26.263  1.00  0.00    -0.271 OA
+ATOM   1377  CB  LYS B 104      15.377 -20.624  25.418  1.00  0.00     0.035 C 
+ATOM   1378  CG  LYS B 104      14.946 -21.881  24.637  1.00  0.00     0.004 C 
+ATOM   1379  CD  LYS B 104      14.728 -23.074  25.557  1.00  0.00     0.027 C 
+ATOM   1380  CE  LYS B 104      15.152 -24.383  24.888  1.00  0.00     0.229 C 
+ATOM   1381  NZ  LYS B 104      16.647 -24.484  24.703  1.00  0.00    -0.079 N 
+ATOM   1382  HZ1 LYS B 104      16.930 -25.357  24.257  1.00  0.00     0.274 HD
+ATOM   1383  HZ2 LYS B 104      17.135 -24.350  25.588  1.00  0.00     0.274 HD
+ATOM   1384  HZ3 LYS B 104      17.008 -23.678  24.192  1.00  0.00     0.274 HD
+ATOM   1385  N   ASN B 105      15.099 -18.862  28.088  1.00  0.00    -0.346 N 
+ATOM   1386  HN  ASN B 105      14.712 -19.706  28.510  1.00  0.00     0.163 HD
+ATOM   1387  CA  ASN B 105      15.882 -17.951  28.900  1.00  0.00     0.185 C 
+ATOM   1388  C   ASN B 105      17.285 -17.820  28.290  1.00  0.00     0.243 C 
+ATOM   1389  O   ASN B 105      17.787 -18.777  27.706  1.00  0.00    -0.271 OA
+ATOM   1390  CB  ASN B 105      15.940 -18.444  30.354  1.00  0.00     0.137 C 
+ATOM   1391  CG  ASN B 105      14.594 -18.315  31.071  1.00  0.00     0.217 C 
+ATOM   1392  ND2 ASN B 105      14.208 -19.360  31.796  1.00  0.00    -0.370 N 
+ATOM   1393 1HD2 ASN B 105      14.764 -20.212  31.871  1.00  0.00     0.159 HD
+ATOM   1394 2HD2 ASN B 105      13.311 -19.274  32.274  1.00  0.00     0.159 HD
+ATOM   1395  OD1 ASN B 105      13.919 -17.282  30.980  1.00  0.00    -0.274 OA
+ATOM   1396  N   PRO B 106      17.896 -16.628  28.383  1.00  0.00    -0.337 N 
+ATOM   1397  CA  PRO B 106      19.273 -16.464  27.933  1.00  0.00     0.179 C 
+ATOM   1398  C   PRO B 106      20.178 -17.378  28.743  1.00  0.00     0.241 C 
+ATOM   1399  O   PRO B 106      19.898 -17.622  29.913  1.00  0.00    -0.271 OA
+ATOM   1400  CB  PRO B 106      19.587 -15.002  28.272  1.00  0.00     0.037 C 
+ATOM   1401  CG  PRO B 106      18.277 -14.344  28.441  1.00  0.00     0.022 C 
+ATOM   1402  CD  PRO B 106      17.357 -15.392  28.978  1.00  0.00     0.127 C 
+ATOM   1403  N   LYS B 107      21.234 -17.899  28.124  1.00  0.00    -0.346 N 
+ATOM   1404  HN  LYS B 107      21.386 -17.690  27.137  1.00  0.00     0.163 HD
+ATOM   1405  CA  LYS B 107      22.177 -18.760  28.820  1.00  0.00     0.176 C 
+ATOM   1406  C   LYS B 107      23.567 -18.613  28.233  1.00  0.00     0.241 C 
+ATOM   1407  O   LYS B 107      23.734 -18.692  27.022  1.00  0.00    -0.271 OA
+ATOM   1408  CB  LYS B 107      21.714 -20.216  28.718  1.00  0.00     0.035 C 
+ATOM   1409  CG  LYS B 107      22.351 -21.139  29.734  1.00  0.00     0.004 C 
+ATOM   1410  CD  LYS B 107      21.872 -22.564  29.543  1.00  0.00     0.027 C 
+ATOM   1411  CE  LYS B 107      22.695 -23.532  30.379  1.00  0.00     0.229 C 
+ATOM   1412  NZ  LYS B 107      22.654 -24.900  29.794  1.00  0.00    -0.079 N 
+ATOM   1413  HZ1 LYS B 107      23.206 -25.549  30.355  1.00  0.00     0.274 HD
+ATOM   1414  HZ2 LYS B 107      22.946 -24.902  28.817  1.00  0.00     0.274 HD
+ATOM   1415  HZ3 LYS B 107      21.697 -25.229  29.669  1.00  0.00     0.274 HD
+ATOM   1416  N   ASN B 108      24.565 -18.397  29.083  1.00  0.00    -0.346 N 
+ATOM   1417  HN  ASN B 108      24.355 -18.307  30.077  1.00  0.00     0.163 HD
+ATOM   1418  CA  ASN B 108      25.959 -18.283  28.640  1.00  0.00     0.185 C 
+ATOM   1419  C   ASN B 108      26.580 -19.651  28.417  1.00  0.00     0.241 C 
+ATOM   1420  O   ASN B 108      26.425 -20.555  29.232  1.00  0.00    -0.271 OA
+ATOM   1421  CB  ASN B 108      26.814 -17.529  29.669  1.00  0.00     0.137 C 
+ATOM   1422  CG  ASN B 108      26.484 -16.052  29.756  1.00  0.00     0.217 C 
+ATOM   1423  ND2 ASN B 108      27.510 -15.231  29.885  1.00  0.00    -0.370 N 
+ATOM   1424 1HD2 ASN B 108      27.288 -14.237  29.944  1.00  0.00     0.159 HD
+ATOM   1425 2HD2 ASN B 108      28.476 -15.559  29.897  1.00  0.00     0.159 HD
+ATOM   1426  OD1 ASN B 108      25.320 -15.657  29.742  1.00  0.00    -0.274 OA
+ATOM   1427  N   PHE B 109      27.300 -19.801  27.325  1.00  0.00    -0.346 N 
+ATOM   1428  HN  PHE B 109      27.394 -19.023  26.672  1.00  0.00     0.163 HD
+ATOM   1429  CA  PHE B 109      27.957 -21.054  27.043  1.00  0.00     0.180 C 
+ATOM   1430  C   PHE B 109      29.419 -20.775  26.819  1.00  0.00     0.241 C 
+ATOM   1431  O   PHE B 109      29.783 -19.982  25.956  1.00  0.00    -0.271 OA
+ATOM   1432  CB  PHE B 109      27.336 -21.722  25.822  1.00  0.00     0.073 C 
+ATOM   1433  CG  PHE B 109      25.945 -22.243  26.060  1.00  0.00    -0.056 A 
+ATOM   1434  CD1 PHE B 109      25.742 -23.504  26.624  1.00  0.00     0.007 A 
+ATOM   1435  CD2 PHE B 109      24.840 -21.478  25.729  1.00  0.00     0.007 A 
+ATOM   1436  CE1 PHE B 109      24.440 -23.994  26.839  1.00  0.00     0.001 A 
+ATOM   1437  CE2 PHE B 109      23.539 -21.951  25.946  1.00  0.00     0.001 A 
+ATOM   1438  CZ  PHE B 109      23.342 -23.209  26.496  1.00  0.00     0.000 A 
+ATOM   1439  N   GLN B 110      30.265 -21.398  27.620  1.00  0.00    -0.346 N 
+ATOM   1440  HN  GLN B 110      29.915 -22.047  28.325  1.00  0.00     0.163 HD
+ATOM   1441  CA  GLN B 110      31.691 -21.160  27.497  1.00  0.00     0.177 C 
+ATOM   1442  C   GLN B 110      32.245 -22.107  26.451  1.00  0.00     0.241 C 
+ATOM   1443  O   GLN B 110      31.839 -23.270  26.384  1.00  0.00    -0.271 OA
+ATOM   1444  CB  GLN B 110      32.391 -21.363  28.839  1.00  0.00     0.044 C 
+ATOM   1445  CG  GLN B 110      33.801 -20.841  28.861  1.00  0.00     0.105 C 
+ATOM   1446  CD  GLN B 110      34.334 -20.679  30.264  1.00  0.00     0.215 C 
+ATOM   1447  NE2 GLN B 110      35.440 -21.359  30.557  1.00  0.00    -0.370 N 
+ATOM   1448 1HE2 GLN B 110      35.800 -21.250  31.505  1.00  0.00     0.159 HD
+ATOM   1449 2HE2 GLN B 110      35.905 -21.970  29.885  1.00  0.00     0.159 HD
+ATOM   1450  OE1 GLN B 110      33.773 -19.941  31.075  1.00  0.00    -0.274 OA
+ATOM   1451  N   THR B 111      33.161 -21.606  25.631  1.00  0.00    -0.344 N 
+ATOM   1452  HN  THR B 111      33.431 -20.627  25.724  1.00  0.00     0.163 HD
+ATOM   1453  CA  THR B 111      33.787 -22.418  24.606  1.00  0.00     0.205 C 
+ATOM   1454  C   THR B 111      35.172 -21.901  24.266  1.00  0.00     0.243 C 
+ATOM   1455  O   THR B 111      35.469 -20.706  24.434  1.00  0.00    -0.271 OA
+ATOM   1456  CB  THR B 111      32.890 -22.523  23.329  1.00  0.00     0.146 C 
+ATOM   1457  CG2 THR B 111      32.951 -21.280  22.479  1.00  0.00     0.042 C 
+ATOM   1458  OG1 THR B 111      33.291 -23.657  22.558  1.00  0.00    -0.393 OA
+ATOM   1459  HG1 THR B 111      32.746 -23.721  21.782  1.00  0.00     0.210 HD
+ATOM   1460  N   MET B 112      36.029 -22.808  23.820  1.00  0.00    -0.346 N 
+ATOM   1461  HN  MET B 112      35.761 -23.792  23.823  1.00  0.00     0.163 HD
+ATOM   1462  CA  MET B 112      37.344 -22.431  23.326  1.00  0.00     0.177 C 
+ATOM   1463  C   MET B 112      37.212 -22.506  21.832  1.00  0.00     0.243 C 
+ATOM   1464  O   MET B 112      37.136 -23.604  21.284  1.00  0.00    -0.271 OA
+ATOM   1465  CB  MET B 112      38.435 -23.382  23.807  1.00  0.00     0.045 C 
+ATOM   1466  CG  MET B 112      39.847 -23.070  23.243  1.00  0.00     0.076 C 
+ATOM   1467  SD  MET B 112      40.508 -21.448  23.752  1.00  0.00    -0.173 SA
+ATOM   1468  CE  MET B 112      40.804 -21.788  25.496  1.00  0.00     0.089 C 
+ATOM   1469  N   PRO B 113      37.155 -21.339  21.162  1.00  0.00    -0.337 N 
+ATOM   1470  CA  PRO B 113      37.009 -21.369  19.715  1.00  0.00     0.179 C 
+ATOM   1471  C   PRO B 113      38.218 -21.988  19.030  1.00  0.00     0.241 C 
+ATOM   1472  O   PRO B 113      39.334 -21.943  19.569  1.00  0.00    -0.271 OA
+ATOM   1473  CB  PRO B 113      36.901 -19.885  19.335  1.00  0.00     0.037 C 
+ATOM   1474  CG  PRO B 113      36.672 -19.142  20.626  1.00  0.00     0.022 C 
+ATOM   1475  CD  PRO B 113      37.333 -19.970  21.675  1.00  0.00     0.127 C 
+ATOM   1476  N   GLY B 114      37.986 -22.575  17.856  1.00  0.00    -0.351 N 
+ATOM   1477  HN  GLY B 114      37.024 -22.795  17.597  1.00  0.00     0.163 HD
+ATOM   1478  CA  GLY B 114      39.064 -22.914  16.926  1.00  0.00     0.225 C 
+ATOM   1479  C   GLY B 114      39.368 -21.703  16.063  1.00  0.00     0.236 C 
+ATOM   1480  O   GLY B 114      39.004 -20.578  16.415  1.00  0.00    -0.272 OA
+ATOM   1481  N   THR B 115      40.033 -21.908  14.933  1.00  0.00    -0.344 N 
+ATOM   1482  HN  THR B 115      40.347 -22.848  14.691  1.00  0.00     0.163 HD
+ATOM   1483  CA  THR B 115      40.316 -20.794  14.038  1.00  0.00     0.205 C 
+ATOM   1484  C   THR B 115      39.952 -21.091  12.592  1.00  0.00     0.243 C 
+ATOM   1485  O   THR B 115      40.132 -22.214  12.101  1.00  0.00    -0.271 OA
+ATOM   1486  CB  THR B 115      41.789 -20.334  14.104  1.00  0.00     0.146 C 
+ATOM   1487  CG2 THR B 115      42.089 -19.608  15.401  1.00  0.00     0.042 C 
+ATOM   1488  OG1 THR B 115      42.643 -21.473  14.005  1.00  0.00    -0.393 OA
+ATOM   1489  HG1 THR B 115      43.549 -21.190  14.046  1.00  0.00     0.210 HD
+ATOM   1490  N   PHE B 116      39.415 -20.065  11.935  1.00  0.00    -0.346 N 
+ATOM   1491  HN  PHE B 116      39.182 -19.223  12.462  1.00  0.00     0.163 HD
+ATOM   1492  CA  PHE B 116      39.143 -20.080  10.510  1.00  0.00     0.180 C 
+ATOM   1493  C   PHE B 116      40.303 -19.347   9.855  1.00  0.00     0.241 C 
+ATOM   1494  O   PHE B 116      40.616 -18.212  10.225  1.00  0.00    -0.271 OA
+ATOM   1495  CB  PHE B 116      37.845 -19.318  10.190  1.00  0.00     0.073 C 
+ATOM   1496  CG  PHE B 116      36.566 -20.106  10.406  1.00  0.00    -0.056 A 
+ATOM   1497  CD1 PHE B 116      36.430 -21.408   9.940  1.00  0.00     0.007 A 
+ATOM   1498  CD2 PHE B 116      35.476 -19.509  11.021  1.00  0.00     0.007 A 
+ATOM   1499  CE1 PHE B 116      35.246 -22.113  10.119  1.00  0.00     0.001 A 
+ATOM   1500  CE2 PHE B 116      34.279 -20.205  11.198  1.00  0.00     0.001 A 
+ATOM   1501  CZ  PHE B 116      34.164 -21.508  10.746  1.00  0.00     0.000 A 
+ATOM   1502  N   GLN B 117      40.948 -20.000   8.898  1.00  0.00    -0.346 N 
+ATOM   1503  HN  GLN B 117      40.658 -20.949   8.662  1.00  0.00     0.163 HD
+ATOM   1504  CA  GLN B 117      42.060 -19.399   8.174  1.00  0.00     0.177 C 
+ATOM   1505  C   GLN B 117      41.551 -18.877   6.833  1.00  0.00     0.241 C 
+ATOM   1506  O   GLN B 117      40.974 -19.628   6.040  1.00  0.00    -0.271 OA
+ATOM   1507  CB  GLN B 117      43.194 -20.414   7.954  1.00  0.00     0.044 C 
+ATOM   1508  CG  GLN B 117      43.693 -21.131   9.225  1.00  0.00     0.105 C 
+ATOM   1509  CD  GLN B 117      44.736 -22.221   8.935  1.00  0.00     0.215 C 
+ATOM   1510  NE2 GLN B 117      44.719 -23.292   9.737  1.00  0.00    -0.370 N 
+ATOM   1511 1HE2 GLN B 117      45.412 -24.016   9.544  1.00  0.00     0.159 HD
+ATOM   1512 2HE2 GLN B 117      44.054 -23.393  10.504  1.00  0.00     0.159 HD
+ATOM   1513  OE1 GLN B 117      45.545 -22.098   8.002  1.00  0.00    -0.274 OA
+ATOM   1514  N   THR B 118      41.746 -17.581   6.600  1.00  0.00    -0.344 N 
+ATOM   1515  HN  THR B 118      42.103 -16.992   7.352  1.00  0.00     0.163 HD
+ATOM   1516  CA  THR B 118      41.463 -16.976   5.297  1.00  0.00     0.205 C 
+ATOM   1517  C   THR B 118      42.775 -16.562   4.641  1.00  0.00     0.243 C 
+ATOM   1518  O   THR B 118      43.857 -16.808   5.184  1.00  0.00    -0.271 OA
+ATOM   1519  CB  THR B 118      40.513 -15.743   5.396  1.00  0.00     0.146 C 
+ATOM   1520  CG2 THR B 118      39.289 -16.044   6.263  1.00  0.00     0.042 C 
+ATOM   1521  OG1 THR B 118      41.212 -14.628   5.958  1.00  0.00    -0.393 OA
+ATOM   1522  HG1 THR B 118      40.633 -13.877   6.018  1.00  0.00     0.210 HD
+ATOM   1523  N   THR B 119      42.671 -15.953   3.462  1.00  0.00    -0.344 N 
+ATOM   1524  HN  THR B 119      41.764 -15.936   2.997  1.00  0.00     0.163 HD
+ATOM   1525  CA  THR B 119      43.809 -15.307   2.809  1.00  0.00     0.205 C 
+ATOM   1526  C   THR B 119      44.194 -14.041   3.587  1.00  0.00     0.243 C 
+ATOM   1527  O   THR B 119      45.377 -13.767   3.781  1.00  0.00    -0.271 OA
+ATOM   1528  CB  THR B 119      43.499 -14.973   1.333  1.00  0.00     0.146 C 
+ATOM   1529  CG2 THR B 119      43.491 -16.257   0.487  1.00  0.00     0.042 C 
+ATOM   1530  OG1 THR B 119      42.214 -14.339   1.240  1.00  0.00    -0.393 OA
+ATOM   1531  HG1 THR B 119      42.219 -13.546   1.763  1.00  0.00     0.210 HD
+ATOM   1532  N   THR B 120      43.180 -13.296   4.040  1.00  0.00    -0.344 N 
+ATOM   1533  HN  THR B 120      42.234 -13.544   3.749  1.00  0.00     0.163 HD
+ATOM   1534  CA  THR B 120      43.349 -12.139   4.934  1.00  0.00     0.205 C 
+ATOM   1535  C   THR B 120      44.091 -12.528   6.225  1.00  0.00     0.243 C 
+ATOM   1536  O   THR B 120      45.273 -12.234   6.372  1.00  0.00    -0.271 OA
+ATOM   1537  CB  THR B 120      41.974 -11.501   5.321  1.00  0.00     0.146 C 
+ATOM   1538  CG2 THR B 120      42.162 -10.114   5.943  1.00  0.00     0.042 C 
+ATOM   1539  OG1 THR B 120      41.126 -11.407   4.169  1.00  0.00    -0.393 OA
+ATOM   1540  HG1 THR B 120      40.291 -11.020   4.404  1.00  0.00     0.210 HD
+ATOM   1541  N   GLY B 121      43.393 -13.185   7.152  1.00  0.00    -0.350 N 
+ATOM   1542  HN  GLY B 121      42.442 -13.481   6.931  1.00  0.00     0.163 HD
+ATOM   1543  CA  GLY B 121      43.941 -13.499   8.480  1.00  0.00     0.225 C 
+ATOM   1544  C   GLY B 121      43.142 -14.571   9.201  1.00  0.00     0.236 C 
+ATOM   1545  O   GLY B 121      42.702 -15.548   8.589  1.00  0.00    -0.272 OA
+ATOM   1546  N   GLU B 122      42.945 -14.398  10.503  1.00  0.00    -0.346 N 
+ATOM   1547  HN  GLU B 122      43.270 -13.544  10.957  1.00  0.00     0.163 HD
+ATOM   1548  CA  GLU B 122      42.264 -15.427  11.290  1.00  0.00     0.177 C 
+ATOM   1549  C   GLU B 122      41.011 -14.921  11.989  1.00  0.00     0.241 C 
+ATOM   1550  O   GLU B 122      40.993 -13.817  12.519  1.00  0.00    -0.271 OA
+ATOM   1551  CB  GLU B 122      43.218 -16.088  12.294  1.00  0.00     0.045 C 
+ATOM   1552  CG  GLU B 122      44.535 -16.548  11.678  1.00  0.00     0.116 C 
+ATOM   1553  CD  GLU B 122      44.941 -17.951  12.097  1.00  0.00     0.172 C 
+ATOM   1554  OE1 GLU B 122      45.130 -18.193  13.314  1.00  0.00    -0.648 OA
+ATOM   1555  OE2 GLU B 122      45.089 -18.812  11.192  1.00  0.00    -0.648 OA
+ATOM   1556  N   ILE B 123      39.970 -15.749  11.966  1.00  0.00    -0.346 N 
+ATOM   1557  HN  ILE B 123      40.072 -16.628  11.458  1.00  0.00     0.163 HD
+ATOM   1558  CA  ILE B 123      38.692 -15.484  12.619  1.00  0.00     0.180 C 
+ATOM   1559  C   ILE B 123      38.423 -16.671  13.559  1.00  0.00     0.241 C 
+ATOM   1560  O   ILE B 123      38.618 -17.822  13.162  1.00  0.00    -0.271 OA
+ATOM   1561  CB  ILE B 123      37.536 -15.387  11.564  1.00  0.00     0.013 C 
+ATOM   1562  CG1 ILE B 123      37.778 -14.236  10.574  1.00  0.00     0.002 C 
+ATOM   1563  CG2 ILE B 123      36.190 -15.237  12.219  1.00  0.00     0.012 C 
+ATOM   1564  CD1 ILE B 123      36.775 -14.170   9.415  1.00  0.00     0.005 C 
+ATOM   1565  N   GLY B 124      37.984 -16.402  14.790  1.00  0.00    -0.351 N 
+ATOM   1566  HN  GLY B 124      37.924 -15.431  15.097  1.00  0.00     0.163 HD
+ATOM   1567  CA  GLY B 124      37.588 -17.466  15.707  1.00  0.00     0.225 C 
+ATOM   1568  C   GLY B 124      36.451 -18.309  15.141  1.00  0.00     0.236 C 
+ATOM   1569  O   GLY B 124      35.630 -17.811  14.370  1.00  0.00    -0.272 OA
+ATOM   1570  N   ALA B 125      36.413 -19.591  15.505  1.00  0.00    -0.347 N 
+ATOM   1571  HN  ALA B 125      37.135 -19.953  16.128  1.00  0.00     0.163 HD
+ATOM   1572  CA  ALA B 125      35.363 -20.491  15.033  1.00  0.00     0.172 C 
+ATOM   1573  C   ALA B 125      34.661 -21.140  16.219  1.00  0.00     0.240 C 
+ATOM   1574  O   ALA B 125      35.294 -21.787  17.033  1.00  0.00    -0.271 OA
+ATOM   1575  CB  ALA B 125      35.942 -21.541  14.106  1.00  0.00     0.042 C 
+ATOM   1576  N   ILE B 126      33.351 -20.949  16.311  1.00  0.00    -0.346 N 
+ATOM   1577  HN  ILE B 126      32.874 -20.446  15.562  1.00  0.00     0.163 HD
+ATOM   1578  CA  ILE B 126      32.571 -21.429  17.438  1.00  0.00     0.180 C 
+ATOM   1579  C   ILE B 126      31.667 -22.564  16.996  1.00  0.00     0.241 C 
+ATOM   1580  O   ILE B 126      30.704 -22.359  16.239  1.00  0.00    -0.271 OA
+ATOM   1581  CB  ILE B 126      31.734 -20.289  18.069  1.00  0.00     0.013 C 
+ATOM   1582  CG1 ILE B 126      32.644 -19.326  18.831  1.00  0.00     0.002 C 
+ATOM   1583  CG2 ILE B 126      30.688 -20.846  19.021  1.00  0.00     0.012 C 
+ATOM   1584  CD1 ILE B 126      31.906 -18.251  19.566  1.00  0.00     0.005 C 
+ATOM   1585  N   ALA B 127      31.978 -23.762  17.489  1.00  0.00    -0.346 N 
+ATOM   1586  HN  ALA B 127      32.736 -23.835  18.167  1.00  0.00     0.163 HD
+ATOM   1587  CA  ALA B 127      31.273 -24.965  17.092  1.00  0.00     0.172 C 
+ATOM   1588  C   ALA B 127      30.119 -25.235  18.040  1.00  0.00     0.240 C 
+ATOM   1589  O   ALA B 127      30.127 -26.220  18.771  1.00  0.00    -0.271 OA
+ATOM   1590  CB  ALA B 127      32.227 -26.137  17.047  1.00  0.00     0.042 C 
+ATOM   1591  N   LEU B 128      29.142 -24.332  18.029  1.00  0.00    -0.346 N 
+ATOM   1592  HN  LEU B 128      29.252 -23.514  17.430  1.00  0.00     0.163 HD
+ATOM   1593  CA  LEU B 128      27.927 -24.442  18.820  1.00  0.00     0.177 C 
+ATOM   1594  C   LEU B 128      26.773 -24.184  17.896  1.00  0.00     0.241 C 
+ATOM   1595  O   LEU B 128      26.855 -23.322  17.020  1.00  0.00    -0.271 OA
+ATOM   1596  CB  LEU B 128      27.889 -23.396  19.933  1.00  0.00     0.038 C 
+ATOM   1597  CG  LEU B 128      28.971 -23.388  21.024  1.00  0.00    -0.020 C 
+ATOM   1598  CD1 LEU B 128      28.710 -22.276  22.049  1.00  0.00     0.009 C 
+ATOM   1599  CD2 LEU B 128      29.017 -24.712  21.700  1.00  0.00     0.009 C 
+ATOM   1600  N   ASP B 129      25.680 -24.902  18.126  1.00  0.00    -0.346 N 
+ATOM   1601  HN  ASP B 129      25.623 -25.450  18.985  1.00  0.00     0.163 HD
+ATOM   1602  CA  ASP B 129      24.575 -24.935  17.208  1.00  0.00     0.186 C 
+ATOM   1603  C   ASP B 129      23.258 -24.533  17.891  1.00  0.00     0.241 C 
+ATOM   1604  O   ASP B 129      22.579 -25.357  18.503  1.00  0.00    -0.271 OA
+ATOM   1605  CB  ASP B 129      24.488 -26.350  16.604  1.00  0.00     0.147 C 
+ATOM   1606  CG  ASP B 129      23.390 -26.494  15.558  1.00  0.00     0.175 C 
+ATOM   1607  OD1 ASP B 129      22.705 -25.513  15.223  1.00  0.00    -0.648 OA
+ATOM   1608  OD2 ASP B 129      23.211 -27.605  15.049  1.00  0.00    -0.648 OA
+ATOM   1609  N   PHE B 130      22.887 -23.265  17.754  1.00  0.00    -0.346 N 
+ATOM   1610  HN  PHE B 130      23.473 -22.628  17.215  1.00  0.00     0.163 HD
+ATOM   1611  CA  PHE B 130      21.661 -22.767  18.358  1.00  0.00     0.180 C 
+ATOM   1612  C   PHE B 130      20.545 -22.691  17.325  1.00  0.00     0.241 C 
+ATOM   1613  O   PHE B 130      20.827 -22.742  16.135  1.00  0.00    -0.271 OA
+ATOM   1614  CB  PHE B 130      21.925 -21.432  19.051  1.00  0.00     0.073 C 
+ATOM   1615  CG  PHE B 130      22.949 -21.527  20.137  1.00  0.00    -0.056 A 
+ATOM   1616  CD1 PHE B 130      22.701 -22.292  21.281  1.00  0.00     0.007 A 
+ATOM   1617  CD2 PHE B 130      24.172 -20.882  20.017  1.00  0.00     0.007 A 
+ATOM   1618  CE1 PHE B 130      23.662 -22.399  22.300  1.00  0.00     0.001 A 
+ATOM   1619  CE2 PHE B 130      25.147 -20.986  21.026  1.00  0.00     0.001 A 
+ATOM   1620  CZ  PHE B 130      24.894 -21.746  22.168  1.00  0.00     0.000 A 
+ATOM   1621  N   LYS B 131      19.292 -22.605  17.774  1.00  0.00    -0.346 N 
+ATOM   1622  HN  LYS B 131      19.130 -22.498  18.775  1.00  0.00     0.163 HD
+ATOM   1623  CA  LYS B 131      18.140 -22.660  16.867  1.00  0.00     0.176 C 
+ATOM   1624  C   LYS B 131      18.097 -21.442  15.927  1.00  0.00     0.243 C 
+ATOM   1625  O   LYS B 131      18.692 -20.407  16.215  1.00  0.00    -0.271 OA
+ATOM   1626  CB  LYS B 131      16.832 -22.707  17.663  1.00  0.00     0.035 C 
+ATOM   1627  CG  LYS B 131      16.556 -24.002  18.442  1.00  0.00     0.004 C 
+ATOM   1628  CD  LYS B 131      16.239 -25.190  17.531  1.00  0.00     0.027 C 
+ATOM   1629  CE  LYS B 131      15.903 -26.438  18.351  1.00  0.00     0.229 C 
+ATOM   1630  NZ  LYS B 131      14.473 -26.463  18.861  1.00  0.00    -0.079 N 
+ATOM   1631  HZ1 LYS B 131      14.249 -27.295  19.407  1.00  0.00     0.274 HD
+ATOM   1632  HZ2 LYS B 131      13.814 -26.349  18.091  1.00  0.00     0.274 HD
+ATOM   1633  HZ3 LYS B 131      14.264 -25.617  19.391  1.00  0.00     0.274 HD
+ATOM   1634  N   PRO B 132      17.383 -21.557  14.788  1.00  0.00    -0.337 N 
+ATOM   1635  CA  PRO B 132      17.139 -20.318  14.067  1.00  0.00     0.179 C 
+ATOM   1636  C   PRO B 132      16.529 -19.259  14.989  1.00  0.00     0.241 C 
+ATOM   1637  O   PRO B 132      15.771 -19.585  15.917  1.00  0.00    -0.271 OA
+ATOM   1638  CB  PRO B 132      16.146 -20.738  13.006  1.00  0.00     0.037 C 
+ATOM   1639  CG  PRO B 132      16.493 -22.190  12.740  1.00  0.00     0.022 C 
+ATOM   1640  CD  PRO B 132      16.923 -22.747  14.045  1.00  0.00     0.127 C 
+ATOM   1641  N   GLY B 133      16.870 -17.999  14.746  1.00  0.00    -0.351 N 
+ATOM   1642  HN  GLY B 133      17.506 -17.797  13.974  1.00  0.00     0.163 HD
+ATOM   1643  CA  GLY B 133      16.361 -16.896  15.551  1.00  0.00     0.225 C 
+ATOM   1644  C   GLY B 133      17.384 -16.377  16.544  1.00  0.00     0.236 C 
+ATOM   1645  O   GLY B 133      17.177 -15.343  17.203  1.00  0.00    -0.272 OA
+ATOM   1646  N   THR B 134      18.507 -17.069  16.655  1.00  0.00    -0.344 N 
+ATOM   1647  HN  THR B 134      18.701 -17.851  16.029  1.00  0.00     0.163 HD
+ATOM   1648  CA  THR B 134      19.460 -16.690  17.691  1.00  0.00     0.205 C 
+ATOM   1649  C   THR B 134      20.718 -16.049  17.130  1.00  0.00     0.243 C 
+ATOM   1650  O   THR B 134      21.658 -15.745  17.874  1.00  0.00    -0.271 OA
+ATOM   1651  CB  THR B 134      19.628 -17.821  18.822  1.00  0.00     0.146 C 
+ATOM   1652  CG2 THR B 134      19.035 -19.105  18.412  1.00  0.00     0.042 C 
+ATOM   1653  OG1 THR B 134      20.999 -18.053  19.152  1.00  0.00    -0.393 OA
+ATOM   1654  HG1 THR B 134      21.098 -18.721  19.820  1.00  0.00     0.210 HD
+ATOM   1655  N   SER B 135      20.701 -15.762  15.823  1.00  0.00    -0.344 N 
+ATOM   1656  HN  SER B 135      19.921 -16.089  15.252  1.00  0.00     0.163 HD
+ATOM   1657  CA  SER B 135      21.780 -14.985  15.187  1.00  0.00     0.200 C 
+ATOM   1658  C   SER B 135      21.833 -13.550  15.750  1.00  0.00     0.242 C 
+ATOM   1659  O   SER B 135      20.805 -12.911  15.996  1.00  0.00    -0.271 OA
+ATOM   1660  CB  SER B 135      21.633 -14.966  13.662  1.00  0.00     0.199 C 
+ATOM   1661  OG  SER B 135      21.850 -16.260  13.098  1.00  0.00    -0.398 OA
+ATOM   1662  HG  SER B 135      21.759 -16.248  12.152  1.00  0.00     0.209 HD
+ATOM   1663  N   GLY B 136      23.043 -13.059  15.976  1.00  0.00    -0.350 N 
+ATOM   1664  HN  GLY B 136      23.868 -13.590  15.697  1.00  0.00     0.163 HD
+ATOM   1665  CA  GLY B 136      23.194 -11.786  16.610  1.00  0.00     0.225 C 
+ATOM   1666  C   GLY B 136      23.532 -11.916  18.083  1.00  0.00     0.236 C 
+ATOM   1667  O   GLY B 136      23.908 -10.925  18.708  1.00  0.00    -0.272 OA
+ATOM   1668  N   SER B 137      23.387 -13.105  18.660  1.00  0.00    -0.344 N 
+ATOM   1669  HN  SER B 137      22.983 -13.882  18.137  1.00  0.00     0.163 HD
+ATOM   1670  CA  SER B 137      23.808 -13.295  20.046  1.00  0.00     0.200 C 
+ATOM   1671  C   SER B 137      25.277 -12.920  20.149  1.00  0.00     0.245 C 
+ATOM   1672  O   SER B 137      26.051 -13.270  19.266  1.00  0.00    -0.271 OA
+ATOM   1673  CB  SER B 137      23.619 -14.744  20.501  1.00  0.00     0.199 C 
+ATOM   1674  OG  SER B 137      22.238 -15.068  20.601  1.00  0.00    -0.398 OA
+ATOM   1675  HG  SER B 137      22.121 -15.967  20.883  1.00  0.00     0.209 HD
+ATOM   1676  N   PRO B 138      25.657 -12.194  21.213  1.00  0.00    -0.337 N 
+ATOM   1677  CA  PRO B 138      27.015 -11.710  21.352  1.00  0.00     0.179 C 
+ATOM   1678  C   PRO B 138      27.961 -12.756  21.898  1.00  0.00     0.241 C 
+ATOM   1679  O   PRO B 138      27.562 -13.668  22.655  1.00  0.00    -0.271 OA
+ATOM   1680  CB  PRO B 138      26.868 -10.596  22.386  1.00  0.00     0.037 C 
+ATOM   1681  CG  PRO B 138      25.794 -11.074  23.254  1.00  0.00     0.022 C 
+ATOM   1682  CD  PRO B 138      24.804 -11.706  22.310  1.00  0.00     0.127 C 
+ATOM   1683  N   ILE B 139      29.223 -12.591  21.530  1.00  0.00    -0.346 N 
+ATOM   1684  HN  ILE B 139      29.452 -11.822  20.900  1.00  0.00     0.163 HD
+ATOM   1685  CA  ILE B 139      30.284 -13.451  21.981  1.00  0.00     0.180 C 
+ATOM   1686  C   ILE B 139      31.157 -12.529  22.807  1.00  0.00     0.241 C 
+ATOM   1687  O   ILE B 139      31.603 -11.487  22.305  1.00  0.00    -0.271 OA
+ATOM   1688  CB  ILE B 139      31.050 -14.022  20.765  1.00  0.00     0.013 C 
+ATOM   1689  CG1 ILE B 139      30.105 -14.871  19.905  1.00  0.00     0.002 C 
+ATOM   1690  CG2 ILE B 139      32.284 -14.815  21.216  1.00  0.00     0.012 C 
+ATOM   1691  CD1 ILE B 139      30.586 -15.112  18.487  1.00  0.00     0.005 C 
+ATOM   1692  N   ILE B 140      31.368 -12.866  24.078  1.00  0.00    -0.346 N 
+ATOM   1693  HN  ILE B 140      31.027 -13.760  24.431  1.00  0.00     0.163 HD
+ATOM   1694  CA  ILE B 140      32.091 -11.953  24.973  1.00  0.00     0.180 C 
+ATOM   1695  C   ILE B 140      33.389 -12.528  25.502  1.00  0.00     0.241 C 
+ATOM   1696  O   ILE B 140      33.565 -13.736  25.531  1.00  0.00    -0.271 OA
+ATOM   1697  CB  ILE B 140      31.232 -11.490  26.164  1.00  0.00     0.013 C 
+ATOM   1698  CG1 ILE B 140      30.944 -12.662  27.097  1.00  0.00     0.002 C 
+ATOM   1699  CG2 ILE B 140      29.924 -10.837  25.681  1.00  0.00     0.012 C 
+ATOM   1700  CD1 ILE B 140      30.634 -12.224  28.501  1.00  0.00     0.005 C 
+ATOM   1701  N   ASN B 141      34.298 -11.648  25.912  1.00  0.00    -0.346 N 
+ATOM   1702  HN  ASN B 141      34.123 -10.653  25.772  1.00  0.00     0.163 HD
+ATOM   1703  CA  ASN B 141      35.535 -12.064  26.555  1.00  0.00     0.185 C 
+ATOM   1704  C   ASN B 141      35.418 -11.961  28.072  1.00  0.00     0.241 C 
+ATOM   1705  O   ASN B 141      34.361 -11.570  28.596  1.00  0.00    -0.271 OA
+ATOM   1706  CB  ASN B 141      36.743 -11.273  26.038  1.00  0.00     0.137 C 
+ATOM   1707  CG  ASN B 141      36.676  -9.780  26.361  1.00  0.00     0.217 C 
+ATOM   1708  ND2 ASN B 141      37.499  -9.005  25.669  1.00  0.00    -0.370 N 
+ATOM   1709 1HD2 ASN B 141      37.454  -8.009  25.884  1.00  0.00     0.159 HD
+ATOM   1710 2HD2 ASN B 141      38.134  -9.377  24.962  1.00  0.00     0.159 HD
+ATOM   1711  OD1 ASN B 141      35.911  -9.332  27.213  1.00  0.00    -0.274 OA
+ATOM   1712  N   ARG B 142      36.509 -12.308  28.755  1.00  0.00    -0.346 N 
+ATOM   1713  HN  ARG B 142      37.346 -12.564  28.230  1.00  0.00     0.163 HD
+ATOM   1714  CA  ARG B 142      36.571 -12.342  30.212  1.00  0.00     0.176 C 
+ATOM   1715  C   ARG B 142      36.207 -10.986  30.837  1.00  0.00     0.241 C 
+ATOM   1716  O   ARG B 142      35.651 -10.937  31.941  1.00  0.00    -0.271 OA
+ATOM   1717  CB  ARG B 142      37.978 -12.764  30.647  1.00  0.00     0.036 C 
+ATOM   1718  CG  ARG B 142      38.026 -13.673  31.838  1.00  0.00     0.023 C 
+ATOM   1719  CD  ARG B 142      38.269 -15.137  31.474  1.00  0.00     0.138 C 
+ATOM   1720  NE  ARG B 142      37.875 -15.970  32.612  1.00  0.00    -0.227 N 
+ATOM   1721  HE  ARG B 142      37.609 -15.488  33.471  1.00  0.00     0.177 HD
+ATOM   1722  CZ  ARG B 142      37.833 -17.297  32.626  1.00  0.00     0.665 C 
+ATOM   1723  NH1 ARG B 142      38.188 -18.001  31.565  1.00  0.00    -0.235 N 
+ATOM   1724 1HH1 ARG B 142      38.501 -17.519  30.722  1.00  0.00     0.174 HD
+ATOM   1725 2HH1 ARG B 142      38.156 -19.020  31.576  1.00  0.00     0.174 HD
+ATOM   1726  NH2 ARG B 142      37.428 -17.921  33.717  1.00  0.00    -0.235 N 
+ATOM   1727 1HH2 ARG B 142      37.154 -17.378  34.536  1.00  0.00     0.174 HD
+ATOM   1728 2HH2 ARG B 142      37.396 -18.940  33.728  1.00  0.00     0.174 HD
+ATOM   1729  N   GLU B 143      36.518  -9.892  30.135  1.00  0.00    -0.346 N 
+ATOM   1730  HN  GLU B 143      36.974  -9.996  29.229  1.00  0.00     0.163 HD
+ATOM   1731  CA  GLU B 143      36.220  -8.547  30.634  1.00  0.00     0.177 C 
+ATOM   1732  C   GLU B 143      34.762  -8.152  30.431  1.00  0.00     0.240 C 
+ATOM   1733  O   GLU B 143      34.375  -7.047  30.782  1.00  0.00    -0.271 OA
+ATOM   1734  CB  GLU B 143      37.126  -7.495  29.990  1.00  0.00     0.045 C 
+ATOM   1735  CG  GLU B 143      38.591  -7.562  30.417  1.00  0.00     0.116 C 
+ATOM   1736  CD  GLU B 143      39.406  -8.541  29.570  1.00  0.00     0.172 C 
+ATOM   1737  OE1 GLU B 143      39.312  -9.770  29.810  1.00  0.00    -0.648 OA
+ATOM   1738  OE2 GLU B 143      40.130  -8.075  28.655  1.00  0.00    -0.648 OA
+ATOM   1739  N   GLY B 144      33.957  -9.045  29.861  1.00  0.00    -0.351 N 
+ATOM   1740  HN  GLY B 144      34.339  -9.948  29.579  1.00  0.00     0.163 HD
+ATOM   1741  CA  GLY B 144      32.546  -8.769  29.628  1.00  0.00     0.225 C 
+ATOM   1742  C   GLY B 144      32.329  -7.902  28.401  1.00  0.00     0.236 C 
+ATOM   1743  O   GLY B 144      31.281  -7.263  28.258  1.00  0.00    -0.272 OA
+ATOM   1744  N   LYS B 145      33.322  -7.887  27.514  1.00  0.00    -0.346 N 
+ATOM   1745  HN  LYS B 145      34.140  -8.473  27.681  1.00  0.00     0.163 HD
+ATOM   1746  CA  LYS B 145      33.281  -7.063  26.312  1.00  0.00     0.176 C 
+ATOM   1747  C   LYS B 145      32.981  -7.969  25.134  1.00  0.00     0.241 C 
+ATOM   1748  O   LYS B 145      33.491  -9.102  25.069  1.00  0.00    -0.271 OA
+ATOM   1749  CB  LYS B 145      34.629  -6.367  26.089  1.00  0.00     0.035 C 
+ATOM   1750  CG  LYS B 145      35.130  -5.494  27.242  1.00  0.00     0.004 C 
+ATOM   1751  CD  LYS B 145      34.917  -4.013  26.963  1.00  0.00     0.027 C 
+ATOM   1752  CE  LYS B 145      35.891  -3.481  25.878  1.00  0.00     0.229 C 
+ATOM   1753  NZ  LYS B 145      35.262  -2.464  24.964  1.00  0.00    -0.079 N 
+ATOM   1754  HZ1 LYS B 145      35.902  -2.114  24.251  1.00  0.00     0.274 HD
+ATOM   1755  HZ2 LYS B 145      34.860  -1.695  25.499  1.00  0.00     0.274 HD
+ATOM   1756  HZ3 LYS B 145      34.412  -2.835  24.539  1.00  0.00     0.274 HD
+ATOM   1757  N   VAL B 146      32.161  -7.469  24.209  1.00  0.00    -0.346 N 
+ATOM   1758  HN  VAL B 146      31.805  -6.521  24.333  1.00  0.00     0.163 HD
+ATOM   1759  CA  VAL B 146      31.750  -8.223  23.023  1.00  0.00     0.180 C 
+ATOM   1760  C   VAL B 146      32.877  -8.250  21.979  1.00  0.00     0.241 C 
+ATOM   1761  O   VAL B 146      33.315  -7.211  21.500  1.00  0.00    -0.271 OA
+ATOM   1762  CB  VAL B 146      30.451  -7.626  22.402  1.00  0.00     0.009 C 
+ATOM   1763  CG1 VAL B 146      30.003  -8.413  21.170  1.00  0.00     0.012 C 
+ATOM   1764  CG2 VAL B 146      29.328  -7.583  23.440  1.00  0.00     0.012 C 
+ATOM   1765  N   VAL B 147      33.341  -9.448  21.626  1.00  0.00    -0.346 N 
+ATOM   1766  HN  VAL B 147      32.962 -10.282  22.075  1.00  0.00     0.163 HD
+ATOM   1767  CA  VAL B 147      34.382  -9.595  20.609  1.00  0.00     0.180 C 
+ATOM   1768  C   VAL B 147      33.804  -9.912  19.223  1.00  0.00     0.241 C 
+ATOM   1769  O   VAL B 147      34.539  -9.953  18.236  1.00  0.00    -0.271 OA
+ATOM   1770  CB  VAL B 147      35.389 -10.694  20.994  1.00  0.00     0.009 C 
+ATOM   1771  CG1 VAL B 147      36.256 -10.251  22.178  1.00  0.00     0.012 C 
+ATOM   1772  CG2 VAL B 147      34.663 -11.994  21.306  1.00  0.00     0.012 C 
+ATOM   1773  N   GLY B 148      32.493 -10.154  19.159  1.00  0.00    -0.351 N 
+ATOM   1774  HN  GLY B 148      31.939 -10.113  20.014  1.00  0.00     0.163 HD
+ATOM   1775  CA  GLY B 148      31.832 -10.475  17.901  1.00  0.00     0.225 C 
+ATOM   1776  C   GLY B 148      30.427 -11.027  18.091  1.00  0.00     0.236 C 
+ATOM   1777  O   GLY B 148      29.967 -11.193  19.205  1.00  0.00    -0.272 OA
+ATOM   1778  N   LEU B 149      29.733 -11.289  16.994  1.00  0.00    -0.346 N 
+ATOM   1779  HN  LEU B 149      30.167 -11.139  16.083  1.00  0.00     0.163 HD
+ATOM   1780  CA  LEU B 149      28.368 -11.785  17.055  1.00  0.00     0.177 C 
+ATOM   1781  C   LEU B 149      28.330 -13.162  16.408  1.00  0.00     0.241 C 
+ATOM   1782  O   LEU B 149      29.172 -13.467  15.545  1.00  0.00    -0.271 OA
+ATOM   1783  CB  LEU B 149      27.386 -10.831  16.351  1.00  0.00     0.038 C 
+ATOM   1784  CG  LEU B 149      27.281  -9.364  16.804  1.00  0.00    -0.020 C 
+ATOM   1785  CD1 LEU B 149      26.240  -8.578  15.983  1.00  0.00     0.009 C 
+ATOM   1786  CD2 LEU B 149      26.953  -9.254  18.297  1.00  0.00     0.009 C 
+ATOM   1787  N   TYR B 150      27.345 -13.969  16.822  1.00  0.00    -0.346 N 
+ATOM   1788  HN  TYR B 150      26.647 -13.588  17.461  1.00  0.00     0.163 HD
+ATOM   1789  CA  TYR B 150      27.214 -15.361  16.410  1.00  0.00     0.180 C 
+ATOM   1790  C   TYR B 150      26.139 -15.516  15.343  1.00  0.00     0.241 C 
+ATOM   1791  O   TYR B 150      25.080 -14.895  15.434  1.00  0.00    -0.271 OA
+ATOM   1792  CB  TYR B 150      26.882 -16.219  17.642  1.00  0.00     0.073 C 
+ATOM   1793  CG  TYR B 150      26.344 -17.589  17.340  1.00  0.00    -0.056 A 
+ATOM   1794  CD1 TYR B 150      24.991 -17.776  16.991  1.00  0.00     0.010 A 
+ATOM   1795  CD2 TYR B 150      27.167 -18.695  17.392  1.00  0.00     0.010 A 
+ATOM   1796  CE1 TYR B 150      24.496 -19.033  16.701  1.00  0.00     0.037 A 
+ATOM   1797  CE2 TYR B 150      26.693 -19.971  17.096  1.00  0.00     0.037 A 
+ATOM   1798  CZ  TYR B 150      25.353 -20.134  16.771  1.00  0.00     0.065 A 
+ATOM   1799  OH  TYR B 150      24.875 -21.395  16.485  1.00  0.00    -0.361 OA
+ATOM   1800  HH  TYR B 150      23.958 -21.507  16.263  1.00  0.00     0.217 HD
+ATOM   1801  N   GLY B 151      26.388 -16.352  14.337  1.00  0.00    -0.351 N 
+ATOM   1802  HN  GLY B 151      27.322 -16.744  14.213  1.00  0.00     0.163 HD
+ATOM   1803  CA  GLY B 151      25.321 -16.701  13.419  1.00  0.00     0.225 C 
+ATOM   1804  C   GLY B 151      25.642 -16.719  11.939  1.00  0.00     0.236 C 
+ATOM   1805  O   GLY B 151      24.745 -16.956  11.125  1.00  0.00    -0.272 OA
+ATOM   1806  N   ASN B 152      26.891 -16.444  11.579  1.00  0.00    -0.346 N 
+ATOM   1807  HN  ASN B 152      27.562 -16.132  12.281  1.00  0.00     0.163 HD
+ATOM   1808  CA  ASN B 152      27.312 -16.584  10.193  1.00  0.00     0.185 C 
+ATOM   1809  C   ASN B 152      28.469 -17.559  10.145  1.00  0.00     0.241 C 
+ATOM   1810  O   ASN B 152      29.526 -17.304  10.746  1.00  0.00    -0.271 OA
+ATOM   1811  CB  ASN B 152      27.677 -15.221   9.567  1.00  0.00     0.137 C 
+ATOM   1812  CG  ASN B 152      28.039 -15.323   8.083  1.00  0.00     0.217 C 
+ATOM   1813  ND2 ASN B 152      28.837 -14.391   7.612  1.00  0.00    -0.370 N 
+ATOM   1814 1HD2 ASN B 152      29.201 -13.640   8.198  1.00  0.00     0.159 HD
+ATOM   1815 2HD2 ASN B 152      29.078 -14.459   6.623  1.00  0.00     0.159 HD
+ATOM   1816  OD1 ASN B 152      27.602 -16.226   7.378  1.00  0.00    -0.274 OA
+ATOM   1817  N   GLY B 153      28.271 -18.683   9.462  1.00  0.00    -0.351 N 
+ATOM   1818  HN  GLY B 153      27.409 -18.814   8.933  1.00  0.00     0.163 HD
+ATOM   1819  CA  GLY B 153      29.289 -19.729   9.470  1.00  0.00     0.225 C 
+ATOM   1820  C   GLY B 153      29.237 -20.787   8.388  1.00  0.00     0.236 C 
+ATOM   1821  O   GLY B 153      28.806 -20.517   7.260  1.00  0.00    -0.272 OA
+ATOM   1822  N   VAL B 154      29.720 -21.985   8.719  1.00  0.00    -0.346 N 
+ATOM   1823  HN  VAL B 154      30.043 -22.139   9.674  1.00  0.00     0.163 HD
+ATOM   1824  CA  VAL B 154      29.803 -23.091   7.754  1.00  0.00     0.180 C 
+ATOM   1825  C   VAL B 154      29.335 -24.387   8.374  1.00  0.00     0.241 C 
+ATOM   1826  O   VAL B 154      29.219 -24.489   9.585  1.00  0.00    -0.271 OA
+ATOM   1827  CB  VAL B 154      31.256 -23.324   7.248  1.00  0.00     0.009 C 
+ATOM   1828  CG1 VAL B 154      31.782 -22.101   6.528  1.00  0.00     0.012 C 
+ATOM   1829  CG2 VAL B 154      32.191 -23.725   8.408  1.00  0.00     0.012 C 
+ATOM   1830  N   VAL B 155      29.083 -25.382   7.537  1.00  0.00    -0.346 N 
+ATOM   1831  HN  VAL B 155      29.091 -25.199   6.534  1.00  0.00     0.163 HD
+ATOM   1832  CA  VAL B 155      28.795 -26.727   8.005  1.00  0.00     0.180 C 
+ATOM   1833  C   VAL B 155      30.005 -27.595   7.689  1.00  0.00     0.241 C 
+ATOM   1834  O   VAL B 155      30.549 -27.506   6.584  1.00  0.00    -0.271 OA
+ATOM   1835  CB  VAL B 155      27.511 -27.275   7.352  1.00  0.00     0.009 C 
+ATOM   1836  CG1 VAL B 155      27.251 -28.732   7.765  1.00  0.00     0.012 C 
+ATOM   1837  CG2 VAL B 155      26.308 -26.380   7.720  1.00  0.00     0.012 C 
+ATOM   1838  N   THR B 156      30.453 -28.406   8.654  1.00  0.00    -0.344 N 
+ATOM   1839  HN  THR B 156      29.987 -28.415   9.561  1.00  0.00     0.163 HD
+ATOM   1840  CA  THR B 156      31.609 -29.285   8.423  1.00  0.00     0.205 C 
+ATOM   1841  C   THR B 156      31.236 -30.505   7.611  1.00  0.00     0.243 C 
+ATOM   1842  O   THR B 156      30.053 -30.758   7.357  1.00  0.00    -0.271 OA
+ATOM   1843  CB  THR B 156      32.265 -29.798   9.724  1.00  0.00     0.146 C 
+ATOM   1844  CG2 THR B 156      32.830 -28.642  10.526  1.00  0.00     0.042 C 
+ATOM   1845  OG1 THR B 156      31.302 -30.528  10.501  1.00  0.00    -0.393 OA
+ATOM   1846  HG1 THR B 156      30.948 -31.252   9.998  1.00  0.00     0.210 HD
+ATOM   1847  N   LYS B 157      32.264 -31.263   7.223  1.00  0.00    -0.346 N 
+ATOM   1848  HN  LYS B 157      33.212 -30.947   7.428  1.00  0.00     0.163 HD
+ATOM   1849  CA  LYS B 157      32.083 -32.529   6.516  1.00  0.00     0.176 C 
+ATOM   1850  C   LYS B 157      31.419 -33.582   7.417  1.00  0.00     0.241 C 
+ATOM   1851  O   LYS B 157      30.958 -34.613   6.939  1.00  0.00    -0.271 OA
+ATOM   1852  CB  LYS B 157      33.412 -33.030   5.930  1.00  0.00     0.035 C 
+ATOM   1853  CG  LYS B 157      34.504 -33.338   6.970  1.00  0.00     0.004 C 
+ATOM   1854  CD  LYS B 157      35.549 -34.307   6.417  1.00  0.00     0.027 C 
+ATOM   1855  CE  LYS B 157      36.385 -34.899   7.545  1.00  0.00     0.229 C 
+ATOM   1856  NZ  LYS B 157      36.882 -36.270   7.197  1.00  0.00    -0.079 N 
+ATOM   1857  HZ1 LYS B 157      37.442 -36.666   7.952  1.00  0.00     0.274 HD
+ATOM   1858  HZ2 LYS B 157      37.393 -36.269   6.314  1.00  0.00     0.274 HD
+ATOM   1859  HZ3 LYS B 157      36.116 -36.890   6.935  1.00  0.00     0.274 HD
+ATOM   1860  N   ASN B 158      31.349 -33.299   8.715  1.00  0.00    -0.346 N 
+ATOM   1861  HN  ASN B 158      31.799 -32.452   9.063  1.00  0.00     0.163 HD
+ATOM   1862  CA  ASN B 158      30.645 -34.168   9.655  1.00  0.00     0.185 C 
+ATOM   1863  C   ASN B 158      29.247 -33.679  10.021  1.00  0.00     0.241 C 
+ATOM   1864  O   ASN B 158      28.598 -34.263  10.890  1.00  0.00    -0.271 OA
+ATOM   1865  CB  ASN B 158      31.464 -34.367  10.926  1.00  0.00     0.137 C 
+ATOM   1866  CG  ASN B 158      32.774 -35.062  10.669  1.00  0.00     0.217 C 
+ATOM   1867  ND2 ASN B 158      32.809 -35.959   9.678  1.00  0.00    -0.370 N 
+ATOM   1868 1HD2 ASN B 158      31.993 -36.187   9.110  1.00  0.00     0.159 HD
+ATOM   1869 2HD2 ASN B 158      33.697 -36.430   9.504  1.00  0.00     0.159 HD
+ATOM   1870  OD1 ASN B 158      33.759 -34.787  11.354  1.00  0.00    -0.274 OA
+ATOM   1871  N   GLY B 159      28.795 -32.606   9.367  1.00  0.00    -0.351 N 
+ATOM   1872  HN  GLY B 159      29.415 -32.134   8.709  1.00  0.00     0.163 HD
+ATOM   1873  CA  GLY B 159      27.437 -32.082   9.561  1.00  0.00     0.225 C 
+ATOM   1874  C   GLY B 159      27.324 -31.082  10.689  1.00  0.00     0.235 C 
+ATOM   1875  O   GLY B 159      26.222 -30.641  11.053  1.00  0.00    -0.272 OA
+ATOM   1876  N   GLY B 160      28.466 -30.710  11.244  1.00  0.00    -0.351 N 
+ATOM   1877  HN  GLY B 160      29.347 -31.053  10.862  1.00  0.00     0.163 HD
+ATOM   1878  CA  GLY B 160      28.479 -29.819  12.390  1.00  0.00     0.225 C 
+ATOM   1879  C   GLY B 160      28.415 -28.360  11.980  1.00  0.00     0.236 C 
+ATOM   1880  O   GLY B 160      28.976 -27.961  10.955  1.00  0.00    -0.272 OA
+ATOM   1881  N   TYR B 161      27.725 -27.562  12.781  1.00  0.00    -0.346 N 
+ATOM   1882  HN  TYR B 161      27.278 -27.944  13.614  1.00  0.00     0.163 HD
+ATOM   1883  CA  TYR B 161      27.603 -26.161  12.483  1.00  0.00     0.180 C 
+ATOM   1884  C   TYR B 161      28.643 -25.373  13.254  1.00  0.00     0.241 C 
+ATOM   1885  O   TYR B 161      28.805 -25.581  14.457  1.00  0.00    -0.271 OA
+ATOM   1886  CB  TYR B 161      26.223 -25.637  12.830  1.00  0.00     0.073 C 
+ATOM   1887  CG  TYR B 161      26.132 -24.176  12.520  1.00  0.00    -0.056 A 
+ATOM   1888  CD1 TYR B 161      25.985 -23.743  11.223  1.00  0.00     0.010 A 
+ATOM   1889  CD2 TYR B 161      26.230 -23.228  13.519  1.00  0.00     0.010 A 
+ATOM   1890  CE1 TYR B 161      25.902 -22.390  10.913  1.00  0.00     0.037 A 
+ATOM   1891  CE2 TYR B 161      26.167 -21.881  13.233  1.00  0.00     0.037 A 
+ATOM   1892  CZ  TYR B 161      25.997 -21.472  11.912  1.00  0.00     0.065 A 
+ATOM   1893  OH  TYR B 161      25.933 -20.126  11.611  1.00  0.00    -0.361 OA
+ATOM   1894  HH  TYR B 161      25.999 -19.485  12.309  1.00  0.00     0.217 HD
+ATOM   1895  N   VAL B 162      29.293 -24.438  12.562  1.00  0.00    -0.346 N 
+ATOM   1896  HN  VAL B 162      28.981 -24.227  11.614  1.00  0.00     0.163 HD
+ATOM   1897  CA  VAL B 162      30.437 -23.699  13.103  1.00  0.00     0.180 C 
+ATOM   1898  C   VAL B 162      30.395 -22.225  12.652  1.00  0.00     0.241 C 
+ATOM   1899  O   VAL B 162      30.623 -21.921  11.472  1.00  0.00    -0.271 OA
+ATOM   1900  CB  VAL B 162      31.759 -24.296  12.620  1.00  0.00     0.009 C 
+ATOM   1901  CG1 VAL B 162      32.954 -23.635  13.361  1.00  0.00     0.012 C 
+ATOM   1902  CG2 VAL B 162      31.767 -25.805  12.789  1.00  0.00     0.012 C 
+ATOM   1903  N   SER B 163      30.114 -21.333  13.607  1.00  0.00    -0.344 N 
+ATOM   1904  HN  SER B 163      29.988 -21.673  14.560  1.00  0.00     0.163 HD
+ATOM   1905  CA  SER B 163      29.978 -19.909  13.366  1.00  0.00     0.200 C 
+ATOM   1906  C   SER B 163      31.298 -19.179  13.463  1.00  0.00     0.242 C 
+ATOM   1907  O   SER B 163      32.145 -19.509  14.326  1.00  0.00    -0.271 OA
+ATOM   1908  CB  SER B 163      29.063 -19.309  14.414  1.00  0.00     0.199 C 
+ATOM   1909  OG  SER B 163      29.009 -17.904  14.257  1.00  0.00    -0.398 OA
+ATOM   1910  HG  SER B 163      28.435 -17.528  14.914  1.00  0.00     0.209 HD
+ATOM   1911  N   GLY B 164      31.468 -18.164  12.613  1.00  0.00    -0.350 N 
+ATOM   1912  HN  GLY B 164      30.792 -18.002  11.866  1.00  0.00     0.163 HD
+ATOM   1913  CA  GLY B 164      32.618 -17.292  12.756  1.00  0.00     0.225 C 
+ATOM   1914  C   GLY B 164      32.296 -16.363  13.907  1.00  0.00     0.236 C 
+ATOM   1915  O   GLY B 164      31.132 -16.267  14.334  1.00  0.00    -0.272 OA
+ATOM   1916  N   ILE B 165      33.323 -15.700  14.423  1.00  0.00    -0.346 N 
+ATOM   1917  HN  ILE B 165      34.273 -15.976  14.177  1.00  0.00     0.163 HD
+ATOM   1918  CA  ILE B 165      33.115 -14.584  15.335  1.00  0.00     0.180 C 
+ATOM   1919  C   ILE B 165      32.990 -13.346  14.425  1.00  0.00     0.241 C 
+ATOM   1920  O   ILE B 165      33.997 -12.853  13.889  1.00  0.00    -0.271 OA
+ATOM   1921  CB  ILE B 165      34.283 -14.446  16.390  1.00  0.00     0.013 C 
+ATOM   1922  CG1 ILE B 165      34.492 -15.761  17.150  1.00  0.00     0.002 C 
+ATOM   1923  CG2 ILE B 165      34.027 -13.277  17.386  1.00  0.00     0.012 C 
+ATOM   1924  CD1 ILE B 165      35.563 -15.731  18.214  1.00  0.00     0.005 C 
+ATOM   1925  N   ALA B 166      31.761 -12.886  14.194  1.00  0.00    -0.346 N 
+ATOM   1926  HN  ALA B 166      30.957 -13.340  14.628  1.00  0.00     0.163 HD
+ATOM   1927  CA  ALA B 166      31.563 -11.731  13.318  1.00  0.00     0.172 C 
+ATOM   1928  C   ALA B 166      31.911 -10.421  14.039  1.00  0.00     0.240 C 
+ATOM   1929  O   ALA B 166      31.257 -10.037  15.004  1.00  0.00    -0.271 OA
+ATOM   1930  CB  ALA B 166      30.143 -11.702  12.741  1.00  0.00     0.042 C 
+ATOM   1931  N   GLN B 167      32.973  -9.770  13.581  1.00  0.00    -0.346 N 
+ATOM   1932  HN  GLN B 167      33.478 -10.153  12.782  1.00  0.00     0.163 HD
+ATOM   1933  CA  GLN B 167      33.446  -8.519  14.183  1.00  0.00     0.177 C 
+ATOM   1934  C   GLN B 167      34.026  -7.589  13.104  1.00  0.00     0.241 C 
+ATOM   1935  O   GLN B 167      34.456  -8.043  12.045  1.00  0.00    -0.271 OA
+ATOM   1936  CB  GLN B 167      34.484  -8.808  15.290  1.00  0.00     0.044 C 
+ATOM   1937  CG  GLN B 167      35.004  -7.601  16.100  1.00  0.00     0.105 C 
+ATOM   1938  CD  GLN B 167      33.909  -6.792  16.790  1.00  0.00     0.215 C 
+ATOM   1939  NE2 GLN B 167      33.973  -6.703  18.110  1.00  0.00    -0.370 N 
+ATOM   1940 1HE2 GLN B 167      33.241  -6.162  18.571  1.00  0.00     0.159 HD
+ATOM   1941 2HE2 GLN B 167      34.695  -7.174  18.656  1.00  0.00     0.159 HD
+ATOM   1942  OE1 GLN B 167      33.040  -6.225  16.133  1.00  0.00    -0.274 OA
+ATOM   1943  N   THR B 168      34.015  -6.290  13.364  1.00  0.00    -0.344 N 
+ATOM   1944  HN  THR B 168      33.559  -5.942  14.208  1.00  0.00     0.163 HD
+ATOM   1945  CA  THR B 168      34.654  -5.359  12.444  1.00  0.00     0.205 C 
+ATOM   1946  C   THR B 168      35.857  -4.704  13.134  1.00  0.00     0.243 C 
+ATOM   1947  O   THR B 168      36.723  -5.414  13.684  1.00  0.00    -0.271 OA
+ATOM   1948  CB  THR B 168      33.629  -4.361  11.810  1.00  0.00     0.146 C 
+ATOM   1949  CG2 THR B 168      33.078  -3.401  12.818  1.00  0.00     0.042 C 
+ATOM   1950  OG1 THR B 168      34.256  -3.632  10.746  1.00  0.00    -0.393 OA
+ATOM   1951  HG1 THR B 168      33.634  -3.026  10.361  1.00  0.00     0.210 HD
+ATOM   1952  N   ASN B 169      35.919  -3.372  13.074  1.00  0.00    -0.345 N 
+ATOM   1953  HN  ASN B 169      35.276  -2.900  12.438  1.00  0.00     0.163 HD
+ATOM   1954  CA  ASN B 169      36.844  -2.529  13.854  1.00  0.00     0.185 C 
+ATOM   1955  C   ASN B 169      36.139  -1.192  14.133  1.00  0.00     0.241 C 
+ATOM   1956  O   ASN B 169      35.816  -0.463  13.194  1.00  0.00    -0.271 OA
+ATOM   1957  CB  ASN B 169      38.168  -2.317  13.105  1.00  0.00     0.137 C 
+ATOM   1958  CG  ASN B 169      38.987  -3.594  13.003  1.00  0.00     0.217 C 
+ATOM   1959  ND2 ASN B 169      38.679  -4.424  12.011  1.00  0.00    -0.370 N 
+ATOM   1960 1HD2 ASN B 169      37.952  -4.217  11.327  1.00  0.00     0.159 HD
+ATOM   1961 2HD2 ASN B 169      39.228  -5.281  11.943  1.00  0.00     0.159 HD
+ATOM   1962  OD1 ASN B 169      39.864  -3.844  13.828  1.00  0.00    -0.274 OA
+ATOM   1963  N   ALA B 170      35.899  -0.889  15.413  1.00  0.00    -0.346 N 
+ATOM   1964  HN  ALA B 170      36.421  -1.386  16.134  1.00  0.00     0.163 HD
+ATOM   1965  CA  ALA B 170      34.911   0.134  15.837  1.00  0.00     0.172 C 
+ATOM   1966  C   ALA B 170      35.224   1.605  15.513  1.00  0.00     0.240 C 
+ATOM   1967  O   ALA B 170      36.387   2.020  15.549  1.00  0.00    -0.271 OA
+ATOM   1968  CB  ALA B 170      34.616  -0.011  17.325  1.00  0.00     0.042 C 
+ATOM   1969  N   GLU B 171      34.163   2.374  15.226  1.00  0.00    -0.346 N 
+ATOM   1970  HN  GLU B 171      33.248   1.924  15.212  1.00  0.00     0.163 HD
+ATOM   1971  CA  GLU B 171      34.214   3.825  14.927  1.00  0.00     0.177 C 
+ATOM   1972  C   GLU B 171      34.565   4.100  13.458  1.00  0.00     0.240 C 
+ATOM   1973  O   GLU B 171      35.734   4.246  13.088  1.00  0.00    -0.271 OA
+ATOM   1974  CB  GLU B 171      35.138   4.591  15.908  1.00  0.00     0.045 C 
+ATOM   1975  CG  GLU B 171      35.404   6.082  15.578  1.00  0.00     0.116 C 
+ATOM   1976  CD  GLU B 171      34.361   7.046  16.155  1.00  0.00     0.172 C 
+ATOM   1977  OE1 GLU B 171      33.447   6.594  16.887  1.00  0.00    -0.648 OA
+ATOM   1978  OE2 GLU B 171      34.463   8.263  15.878  1.00  0.00    -0.648 OA
+ATOM   1979  N   NME B 172      33.642   3.039  13.031  1.00  0.00    -0.364 N 
+ATOM   1980  CH3 NME B 172      33.700   2.990  11.580  1.00  0.00     0.149 C 
+ATOM   1981  H   NME B 172      33.064   2.445  13.643  1.00  0.00     0.161 HD
+TER    1982      NME B 172 
--- a/test-data/NuBBE_1_obabel_3D.mol2	Fri Jun 03 16:49:02 2016 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,50 +0,0 @@
-@<TRIPOS>MOLECULE
-NuBBE_1
- 21 21 0 0 0
-SMALL
-GASTEIGER
-
-@<TRIPOS>ATOM
-      1 O          -0.9469   -0.4359   -3.2099 O.2     1  LIG1       -0.2449
-      2 C          -1.2069    0.2449   -2.2351 C.2     1  LIG1        0.3396
-      3 O          -1.9353   -0.1138   -1.1515 O.3     1  LIG1       -0.4570
-      4 C          -2.3385   -1.4828   -1.0650 C.3     1  LIG1        0.1113
-      5 C          -1.7447   -2.0319    0.2001 C.2     1  LIG1       -0.0480
-      6 C          -0.5501   -2.6439    0.3381 C.2     1  LIG1       -0.0731
-      7 C           0.4046   -2.8855   -0.8015 C.3     1  LIG1       -0.0437
-      8 C          -0.0862   -3.1529    1.6937 C.3     1  LIG1       -0.0285
-      9 C           0.7304   -2.1137    2.4728 C.3     1  LIG1       -0.0308
-     10 C           1.1870   -2.6184    3.8183 C.2     1  LIG1       -0.0850
-     11 C           2.3521   -3.2333    4.1099 C.2     1  LIG1       -0.0796
-     12 C           3.4007   -3.6048    3.0986 C.3     1  LIG1       -0.0440
-     13 C           2.6989   -3.6136    5.5272 C.3     1  LIG1       -0.0440
-     14 C          -0.7776    1.6572   -2.0661 C.ar    1  LIG1        0.0627
-     15 C          -0.6402    2.2240   -0.7903 C.ar    1  LIG1       -0.0026
-     16 C          -0.2486    3.5509   -0.6768 C.ar    1  LIG1        0.1590
-     17 O          -0.1045    4.1587    0.5397 O.3     1  LIG1       -0.5033
-     18 C           0.0124    4.3080   -1.8161 C.ar    1  LIG1        0.1583
-     19 O           0.3891    5.6141   -1.6913 O.3     1  LIG1       -0.5033
-     20 C          -0.1020    3.7535   -3.0825 C.ar    1  LIG1       -0.0158
-     21 C          -0.4936    2.4191   -3.2122 C.ar    1  LIG1       -0.0441
-@<TRIPOS>BOND
-     1     1     2    2
-     2     2     3    1
-     3     3     4    1
-     4     4     5    1
-     5     5     6    2
-     6     6     7    1
-     7     6     8    1
-     8     8     9    1
-     9     9    10    1
-    10    10    11    2
-    11    11    12    1
-    12    11    13    1
-    13     2    14    1
-    14    14    15   ar
-    15    15    16   ar
-    16    16    17    1
-    17    16    18   ar
-    18    18    19    1
-    19    18    20   ar
-    20    20    21   ar
-    21    14    21   ar
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.log	Fri Jun 03 16:49:49 2016 -0400
@@ -0,0 +1,45 @@
+#################################################################
+# If you used AutoDock Vina in your work, please cite:          #
+#                                                               #
+# O. Trott, A. J. Olson,                                        #
+# AutoDock Vina: improving the speed and accuracy of docking    #
+# with a new scoring function, efficient optimization and       #
+# multithreading, Journal of Computational Chemistry 31 (2010)  #
+# 455-461                                                       #
+#                                                               #
+# DOI 10.1002/jcc.21334                                         #
+#                                                               #
+# Please see http://vina.scripps.edu for more information.      #
+#################################################################
+
+Reading input ... done.
+Setting up the scoring function ... done.
+Analyzing the binding site ... done.
+Using random seed: 1
+Performing search ... done.
+Refining results ... done.
+
+mode |   affinity | dist from best mode
+     | (kcal/mol) | rmsd l.b.| rmsd u.b.
+-----+------------+----------+----------
+   1          0.0      0.000      0.000
+   2          0.0      3.859      6.800
+   3          0.0      2.967      4.947
+   4          0.0      7.373      9.992
+   5          0.0     10.065     12.509
+   6          0.0      9.552     11.270
+   7          0.0      4.758      7.761
+   8          0.0      8.908     10.819
+   9          0.0      4.989      6.808
+  10          0.0      6.560      9.146
+  11          0.0      4.373      7.846
+  12          0.0      5.905      8.469
+  13          0.0     12.324     14.703
+  14          0.0      5.481      8.276
+  15          0.0      4.529      7.709
+  16          0.0      2.548      5.281
+  17          0.0      7.043      9.534
+  18          0.0      5.414      7.921
+  19          0.0      5.737      8.627
+  20          0.0      2.715      4.755
+Writing output ... done.
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.pdbqt	Fri Jun 03 16:49:49 2016 -0400
@@ -0,0 +1,1160 @@
+MODEL 1
+REMARK VINA RESULT:       0.0      0.000      0.000
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      66.903  73.345  36.004  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      66.819  73.217  37.212  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      66.049  72.337  37.894  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      66.229  70.950  37.597  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      67.207  70.414  38.601  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      68.514  70.144  38.398  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      69.215  70.340  37.080  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      69.381  69.597  39.521  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      68.773  69.828  40.910  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      69.375  71.012  41.622  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      68.755  72.157  41.976  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      67.328  72.497  41.643  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      69.477  73.227  42.756  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      67.557  74.054  38.192  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      66.901  75.048  38.934  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      67.630  75.817  39.830  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      68.995  75.599  39.998  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      69.651  74.606  39.285  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      68.930  73.824  38.380  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      67.045  76.804  40.576  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      67.556  77.498  40.976  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      69.701  76.367  40.878  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      69.252  76.793  41.599  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 2
+REMARK VINA RESULT:       0.0      3.859      6.800
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      66.661  72.198  38.738  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      66.731  71.529  37.724  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      66.885  70.186  37.633  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      65.910  69.376  38.294  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      64.870  69.026  37.270  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      63.642  69.571  37.141  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      63.105  70.650  38.043  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      62.692  69.105  36.048  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      63.408  68.360  34.915  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      63.658  69.230  33.710  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      64.852  69.615  33.211  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      66.183  69.297  33.833  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      64.942  70.431  31.946  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      66.687  72.091  36.350  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      67.846  72.174  35.564  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      67.762  72.718  34.289  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      66.541  73.167  33.794  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      65.384  73.072  34.554  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      65.453  72.527  35.838  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      68.860  72.831  33.480  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      69.001  73.593  32.931  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      66.475  73.707  32.541  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      65.874  74.423  32.366  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 3
+REMARK VINA RESULT:       0.0      2.967      4.947
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      68.022  72.450  43.199  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      68.972  73.105  42.811  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      70.194  72.647  42.451  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      70.239  71.667  41.411  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      70.466  72.407  40.125  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      69.548  72.689  39.176  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      68.101  72.281  39.263  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      69.935  73.449  37.917  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      71.257  74.212  38.065  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      71.057  75.678  38.354  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      71.403  76.347  39.474  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      71.998  75.714  40.701  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      71.204  77.838  39.584  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      68.969  74.585  42.686  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      69.655  75.391  43.607  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      69.616  76.771  43.460  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      68.911  77.348  42.407  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      68.245  76.560  41.478  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      68.276  75.171  41.613  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      70.260  77.607  44.330  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      71.166  77.861  44.202  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      68.875  78.706  42.278  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      69.314  79.123  41.545  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 4
+REMARK VINA RESULT:       0.0      7.373      9.992
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      71.479  65.456  36.529  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      72.564  65.658  37.042  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      73.536  66.497  36.610  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      73.178  67.871  36.443  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      73.550  68.575  37.716  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      72.715  68.965  38.702  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      71.225  68.752  38.671  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      73.245  69.676  39.937  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      74.753  69.480  40.137  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      75.075  68.417  41.156  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      75.701  67.241  40.944  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      76.134  66.732  39.597  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      76.019  66.309  42.086  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      73.047  64.972  38.268  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      74.025  63.969  38.199  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      74.439  63.344  39.367  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      73.896  63.715  40.595  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      72.942  64.719  40.679  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      72.516  65.357  39.511  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      75.385  62.355  39.361  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      75.176  61.465  39.104  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      74.307  63.087  41.735  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      74.238  63.535  42.572  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 5
+REMARK VINA RESULT:       0.0     10.065     12.509
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      64.808  77.686  27.139  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      64.756  76.854  28.026  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      65.218  76.973  29.294  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      64.714  78.065  30.067  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      63.552  77.538  30.857  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      62.241  77.729  30.600  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      61.724  78.538  29.439  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      61.173  77.129  31.501  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      61.703  75.985  32.373  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      61.368  74.624  31.818  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      62.229  73.689  31.366  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      63.718  73.874  31.261  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      61.743  72.337  30.908  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      64.180  75.495  27.862  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      65.006  74.364  27.777  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      64.426  73.113  27.611  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      63.042  72.982  27.538  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      62.214  74.091  27.641  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      62.783  75.355  27.809  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      65.181  71.976  27.515  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      65.662  71.631  28.258  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      62.486  71.747  27.368  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      62.477  71.348  26.505  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 6
+REMARK VINA RESULT:       0.0      9.552     11.270
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      73.410  72.439  27.349  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      73.405  73.318  28.191  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      72.326  73.910  28.757  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      71.388  73.054  29.413  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      71.764  73.030  30.866  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      72.410  72.042  31.522  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      72.863  70.761  30.873  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      72.719  72.163  33.006  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      72.652  73.609  33.513  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      74.011  74.251  33.632  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      74.485  75.302  32.930  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      73.746  75.992  31.817  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      75.847  75.880  33.218  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      74.631  73.945  28.748  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      75.016  75.241  28.373  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      76.175  75.785  28.909  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      76.942  75.056  29.814  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      76.561  73.781  30.208  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      75.397  73.222  29.678  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      76.604  77.041  28.575  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      77.229  77.187  27.875  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      78.084  75.600  30.328  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      78.660  75.068  30.867  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 7
+REMARK VINA RESULT:       0.0      4.758      7.761
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      69.040  73.892  32.770  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      70.114  73.374  33.015  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      71.270  73.995  33.350  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      71.238  74.851  34.496  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      71.691  74.027  35.666  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      70.915  73.490  36.630  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      69.418  73.646  36.685  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      71.525  72.677  37.761  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      72.938  72.175  37.439  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      72.959  70.736  36.989  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      73.315  70.261  35.777  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      73.694  71.117  34.600  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      73.356  68.780  35.501  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      70.365  71.911  32.961  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      71.096  71.341  31.909  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      71.298  69.967  31.890  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      70.788  69.167  32.909  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      70.080  69.722  33.966  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      69.870  71.102  33.998  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      71.996  69.354  30.886  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      72.263  68.445  30.945  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      70.987  67.817  32.875  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      70.522  67.255  33.485  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 8
+REMARK VINA RESULT:       0.0      8.908     10.819
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      77.357  72.100  37.019  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      77.058  72.539  35.924  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      76.131  72.050  35.066  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      74.795  71.922  35.559  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      74.065  73.173  35.165  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      73.757  74.218  35.962  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      74.107  74.289  37.425  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      73.005  75.421  35.414  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      73.062  75.513  33.884  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      74.094  76.497  33.395  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      75.207  76.230  32.680  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      75.669  74.851  32.298  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      76.109  77.337  32.198  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      77.701  73.722  35.295  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      78.610  73.574  34.236  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      79.198  74.705  33.686  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      78.883  75.970  34.173  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      77.972  76.131  35.207  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      77.372  75.002  35.770  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      80.095  74.622  32.656  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      80.068  75.221  31.920  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      79.474  77.073  33.627  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      80.387  77.263  33.816  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 9
+REMARK VINA RESULT:       0.0      4.989      6.808
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      67.520  66.757  36.544  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      68.435  67.480  36.892  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      69.068  67.487  38.089  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      69.662  66.258  38.515  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      71.101  66.301  38.090  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      71.657  65.660  37.040  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      70.890  64.765  36.103  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      73.141  65.800  36.737  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      73.773  67.025  37.409  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      73.926  68.194  36.471  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      73.312  69.393  36.549  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      72.276  69.760  37.575  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      73.627  70.496  35.570  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      69.026  68.546  36.042  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      68.760  69.901  36.291  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      69.322  70.864  35.465  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      70.147  70.491  34.408  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      70.433  69.155  34.163  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      69.875  68.175  34.986  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      69.093  72.200  35.655  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      69.805  72.817  35.773  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      70.687  71.448  33.598  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      71.533  71.826  33.813  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 10
+REMARK VINA RESULT:       0.0      6.560      9.146
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      69.661  62.549  34.582  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      68.646  63.180  34.810  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      67.427  62.688  35.138  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      67.357  61.847  36.291  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      66.983  62.726  37.449  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      67.803  63.187  38.417  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      69.274  62.872  38.490  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      67.272  64.072  39.534  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      65.923  64.717  39.192  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      66.058  66.145  38.729  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      65.765  66.642  37.509  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      65.310  65.819  36.336  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      65.884  68.117  37.219  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      68.551  64.661  34.741  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      67.895  65.296  33.675  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      67.840  66.682  33.642  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      68.422  67.434  34.659  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      69.057  66.818  35.729  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      69.119  65.424  35.775  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      67.220  67.355  32.626  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      67.694  67.951  32.058  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      68.367  68.798  34.611  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      68.512  69.305  35.402  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 11
+REMARK VINA RESULT:       0.0      4.373      7.846
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      64.569  74.068  34.358  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      65.520  73.561  33.791  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      66.786  74.037  33.724  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      67.452  74.288  34.964  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      68.250  73.058  35.285  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      67.940  72.101  36.185  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      66.702  72.125  37.042  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      68.857  70.908  36.402  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      69.836  70.690  35.242  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      69.387  69.607  34.294  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      69.038  69.746  32.998  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      68.959  71.059  32.268  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      68.681  68.549  32.153  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      65.453  72.295  33.019  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      65.485  72.299  31.616  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      65.407  71.094  30.932  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      65.307  69.893  31.631  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      65.294  69.874  33.018  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      65.372  71.079  33.719  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      65.427  71.037  29.566  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      64.876  70.434  29.082  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      65.224  68.715  30.946  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      65.596  67.924  31.320  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 12
+REMARK VINA RESULT:       0.0      5.905      8.469
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      68.379  62.227  38.039  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      68.047  63.333  37.654  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      67.211  63.632  36.631  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      65.894  63.080  36.688  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      65.013  64.119  37.318  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      64.554  64.133  38.587  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      64.860  63.064  39.602  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      63.661  65.261  39.081  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      63.737  66.512  38.197  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      64.641  67.576  38.767  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      65.794  68.039  38.241  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      66.442  67.505  36.993  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      66.552  69.166  38.895  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      68.542  64.604  38.243  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      69.484  65.396  37.569  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      69.929  66.570  38.161  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      69.441  66.961  39.404  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      68.494  66.197  40.072  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      68.036  65.014  39.488  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      70.851  67.378  37.555  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      70.989  68.277  37.832  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      69.892  68.115  39.978  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      69.327  68.879  40.011  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 13
+REMARK VINA RESULT:       0.0     12.324     14.703
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      76.914  72.917  30.364  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      76.180  72.008  30.021  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      74.837  72.053  29.857  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      74.328  73.026  28.942  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      74.167  72.336  27.618  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      74.978  72.439  26.545  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      76.213  73.301  26.506  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      74.679  71.676  25.264  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      73.710  70.506  25.480  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      74.412  69.177  25.583  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      74.468  68.360  26.656  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      73.886  68.678  28.005  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      75.151  67.018  26.580  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      76.643  70.626  29.736  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      76.395  69.579  30.637  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      76.856  68.304  30.339  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      77.547  68.065  29.154  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      77.782  69.087  28.246  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      77.324  70.375  28.533  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      76.649  67.247  31.182  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      75.800  67.076  31.572  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      78.001  66.808  28.876  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      78.220  66.216  29.587  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 14
+REMARK VINA RESULT:       0.0      5.481      8.276
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      70.213  66.768  44.224  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      70.318  67.339  43.154  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      69.571  68.371  42.695  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      69.525  69.549  43.503  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      70.585  70.475  42.981  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      71.795  70.716  43.528  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      72.283  70.071  44.798  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      72.765  71.691  42.880  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      72.433  71.972  41.409  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      73.288  71.177  40.455  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      72.883  70.221  39.593  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      71.474  69.708  39.484  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      73.854  69.565  38.644  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      71.308  66.974  42.109  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      70.915  66.302  40.942  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      71.874  65.968  39.996  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      73.210  66.304  40.198  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      73.609  66.986  41.339  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      72.655  67.329  42.300  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      71.550  65.308  38.842  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      71.800  64.403  38.697  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      74.144  65.964  39.263  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      73.919  65.353  38.570  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 15
+REMARK VINA RESULT:       0.0      4.529      7.709
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      71.921  71.332  38.952  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      71.182  70.514  38.434  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      70.100  70.758  37.658  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      70.307  71.552  36.488  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      70.535  70.599  35.351  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      71.717  70.288  34.777  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      73.036  70.878  35.200  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      71.787  69.300  33.623  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      70.540  68.413  33.520  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      70.744  67.046  34.120  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      70.120  66.521  35.195  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      69.136  67.260  36.059  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      70.379  65.101  35.632  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      71.327  69.044  38.591  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      70.450  68.313  39.406  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      70.628  66.943  39.535  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      71.659  66.299  38.855  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      72.521  67.009  38.030  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      72.354  68.388  37.891  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      69.809  66.179  40.320  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      70.148  65.482  40.868  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      71.828  64.952  38.996  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      72.460  64.496  38.452  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 16
+REMARK VINA RESULT:       0.0      2.548      5.281
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      66.822  70.523  39.804  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      67.287  71.447  39.162  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      67.993  72.502  39.633  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      69.178  72.210  40.378  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      70.323  72.257  39.409  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      70.971  71.206  38.865  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      70.635  69.768  39.163  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      72.124  71.416  37.895  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      72.142  72.824  37.288  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      71.551  72.871  35.902  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      70.435  73.520  35.508  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      69.513  74.272  36.427  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      70.011  73.534  34.062  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      67.135  71.601  37.693  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      66.262  72.557  37.152  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      66.140  72.659  35.773  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      66.882  71.830  34.936  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      67.763  70.894  35.459  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      67.897  70.780  36.844  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      65.300  73.568  35.189  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      64.396  73.664  35.465  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      66.747  71.937  33.582  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      66.465  71.184  33.075  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 17
+REMARK VINA RESULT:       0.0      7.043      9.534
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      76.225  71.759  42.729  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      75.472  71.796  43.685  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      74.353  72.547  43.822  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      73.340  72.389  42.825  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      72.365  71.377  43.351  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      72.264  70.081  42.987  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      73.143  69.430  41.952  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      71.215  69.174  43.612  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      70.662  69.725  44.932  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      71.293  69.087  46.142  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      72.064  69.684  47.075  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      72.508  71.119  47.029  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      72.564  68.922  48.277  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      75.668  71.015  44.933  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      76.105  71.634  46.114  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      76.288  70.865  47.254  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      76.033  69.496  47.229  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      75.583  68.875  46.073  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      75.393  69.637  44.918  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      76.717  71.412  48.432  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      76.280  71.233  49.256  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      76.225  68.750  48.356  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      76.111  69.148  49.212  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 18
+REMARK VINA RESULT:       0.0      5.414      7.921
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      68.467  67.021  33.494  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      68.576  68.167  33.096  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      67.581  69.004  32.717  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      66.550  69.261  33.673  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      66.930  70.522  34.393  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      67.455  70.622  35.633  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      67.744  69.440  36.519  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      67.786  71.980  36.232  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      67.900  73.086  35.176  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      69.328  73.397  34.806  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      69.922  73.215  33.608  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      69.266  72.580  32.414  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      71.347  73.648  33.371  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      69.873  68.870  32.925  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      70.411  69.096  31.649  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      71.632  69.746  31.534  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      72.310  70.177  32.670  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      71.779  69.978  33.937  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      70.551  69.325  34.068  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      72.208  69.987  30.316  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      72.770  70.739  30.169  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      73.514  70.809  32.543  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      73.779  71.154  31.698  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 19
+REMARK VINA RESULT:       0.0      5.737      8.627
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      72.455  68.436  43.468  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      72.136  67.764  42.505  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      72.914  66.901  41.810  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      73.529  65.843  42.549  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      72.624  64.651  42.435  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      71.776  64.182  43.375  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      71.607  64.803  44.736  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      70.920  62.952  43.111  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      70.787  62.629  41.618  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      69.487  63.112  41.028  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      69.318  64.057  40.080  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      70.427  64.875  39.479  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      67.950  64.380  39.535  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      70.790  67.792  41.877  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      70.578  68.432  40.646  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      69.302  68.446  40.101  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      68.246  67.825  40.763  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      68.447  67.172  41.971  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      69.726  67.149  42.532  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      69.034  69.059  38.908  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      69.686  69.123  38.221  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      66.994  67.852  40.219  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      66.597  68.684  39.988  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
+MODEL 20
+REMARK VINA RESULT:       0.0      2.715      4.755
+REMARK  9 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_2  and  O_3 
+REMARK    2  A    between atoms: C_2  and  C_14 
+REMARK    3  A    between atoms: O_3  and  C_4 
+REMARK    4  A    between atoms: C_4  and  C_5 
+REMARK    5  A    between atoms: C_6  and  C_8 
+REMARK    6  A    between atoms: C_8  and  C_9 
+REMARK    7  A    between atoms: C_9  and  C_10 
+REMARK    8  A    between atoms: C_16  and  O_17 
+REMARK    9  A    between atoms: C_19  and  O_20 
+ROOT
+ATOM      1  O   LIG d   1      66.642  67.499  40.173  0.00  0.00    -0.259 OA
+ATOM      2  C   LIG d   1      66.838  68.644  40.536  0.00  0.00     0.293 C 
+ENDROOT
+BRANCH   2   3
+ATOM      3  O   LIG d   1      67.853  69.100  41.308  0.00  0.00    -0.314 OA
+BRANCH   3   4
+ATOM      4  C   LIG d   1      69.182  68.847  40.848  0.00  0.00     0.206 C 
+BRANCH   4   5
+ATOM      5  C   LIG d   1      69.615  70.063  40.081  0.00  0.00     0.002 C 
+ATOM      6  C   LIG d   1      69.680  70.197  38.740  0.00  0.00    -0.085 C 
+ATOM      7  C   LIG d   1      69.320  69.103  37.769  0.00  0.00     0.043 C 
+BRANCH   6   8
+ATOM      8  C   LIG d   1      70.145  71.500  38.108  0.00  0.00     0.037 C 
+BRANCH   8   9
+ATOM      9  C   LIG d   1      70.073  72.689  39.073  0.00  0.00     0.031 C 
+BRANCH   9  10
+ATOM     10  C   LIG d   1      68.848  73.542  38.860  0.00  0.00    -0.024 C 
+ATOM     11  C   LIG d   1      67.825  73.735  39.718  0.00  0.00    -0.091 C 
+ATOM     12  C   LIG d   1      67.685  73.053  41.051  0.00  0.00     0.042 C 
+ATOM     13  C   LIG d   1      66.700  74.683  39.389  0.00  0.00     0.042 C 
+ENDBRANCH   9  10
+ENDBRANCH   8   9
+ENDBRANCH   6   8
+ENDBRANCH   4   5
+ENDBRANCH   3   4
+ENDBRANCH   2   3
+BRANCH   2  14
+ATOM     14  C   LIG d   1      65.948  69.787  40.207  0.00  0.00     0.042 A 
+ATOM     15  C   LIG d   1      65.099  70.345  41.174  0.00  0.00     0.057 A 
+ATOM     16  C   LIG d   1      64.274  71.404  40.821  0.00  0.00     0.099 A 
+ATOM     17  C   LIG d   1      64.296  71.913  39.525  0.00  0.00     0.098 A 
+ATOM     18  C   LIG d   1      65.146  71.382  38.565  0.00  0.00     0.040 A 
+ATOM     19  C   LIG d   1      65.982  70.316  38.906  0.00  0.00     0.020 A 
+BRANCH  16  20
+ATOM     20  O   LIG d   1      63.421  71.985  41.719  0.00  0.00    -0.358 OA
+ATOM     21  HO  LIG d   1      62.792  72.646  41.457  1.00  0.00     0.217 HD
+ENDBRANCH  16  20
+BRANCH  17  22
+ATOM     22  O   LIG d   1      63.475  72.950  39.189  0.00  0.00    -0.358 OA
+ATOM     23  HO  LIG d   1      62.733  72.799  38.614  1.00  0.00     0.217 HD
+ENDBRANCH  17  22
+ENDBRANCH   2  14
+TORSDOF 9
+ENDMDL
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/config_complexo_dm.txt	Fri Jun 03 16:49:49 2016 -0400
@@ -0,0 +1,11 @@
+size_x =  20.00
+size_y =  18.40
+size_z =  23.60
+center_x =  70.92
+center_y =  70.57
+center_z =  36.86
+num_modes = 9999
+energy_range = 9999
+exhaustiveness = 10
+cpu = 4
+seed = 1
\ No newline at end of file