changeset 8:730ef07b90ae draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdslicer commit 4ea801b442afefb53273fb8854024358ea1dbdae"
author chemteam
date Thu, 24 Jun 2021 21:09:24 +0000
parents ccfbd956a2d3
children ba83f0923369
files md_converter.xml md_slicer.xml test-data/str.gro test-data/str.pdb test-data/str2.pdb test-data/traj.dcd test-data/traj.trr test-data/traj.xtc test-data/traj_slice.dcd test-data/traj_slice.xtc
diffstat 10 files changed, 68 insertions(+), 3025 deletions(-) [+]
line wrap: on
line diff
--- a/md_converter.xml	Thu Mar 11 19:57:47 2021 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,89 +0,0 @@
-<tool id="md_converter" name="MDTraj file converter" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
-    <description>- interconvert between MD trajectory file formats.</description>
-    <macros>
-        <token name="@TOOL_VERSION@">1.9.5</token>
-        <token name="@GALAXY_VERSION@">0</token>
-    </macros>
-    <requirements>
-        <requirement type="package" version="@TOOL_VERSION@">mdtraj</requirement>
-    </requirements>
-
-    <command detect_errors="exit_code"><![CDATA[
-
-        ln -s '$input_file' ./input.$input_file.ext &&
-        mdconvert ./input.$input_file.ext -o ./output.${output_format} &&
-        cp ./output.${output_format} $output
-
-    ]]></command>
-    <inputs>
-        <param argument="input_file" type="data" format='xtc,trr,dcd,netcdf' label="Input file for conversion"/>
-        <param argument="output_format" type="select" label="Output format">
-            <option value="trr">TRR file</option>
-            <option value="xtc">XTC file</option>
-            <option value="dcd">DCD file</option>
-            <option value="netcdf">NETCDF file</option>
-        </param>
-    </inputs>
-
-    <outputs>
-        <data name="output">
-            <change_format>
-                <when input="output_format" value="trr" format="trr"/>
-                <when input="output_format" value="xtc" format="xtc"/>
-                <when input="output_format" value="dcd" format="dcd"/>
-                <when input="output_format" value="netcdf" format="netcdf"/>
-            </change_format>
-        </data>
-    </outputs>
-
-    <tests>
-        <test>
-            <param name="conversion" value="traj" />
-            <param name="output_format" value="dcd" />
-            <param name="input_file" value="traj.xtc" ftype="xtc"/>
-            <output name="output" file="traj.dcd" compare="sim_size"/>
-        </test>
-        <test>
-            <param name="conversion" value="traj" />
-            <param name="output_format" value="trr" />
-            <param name="input_file" value="traj.dcd" ftype="dcd"/>
-            <output name="output" file="traj.trr"/>
-        </test>
-        <test>
-            <param name="conversion" value="traj" />
-            <param name="output_format" value="netcdf" />
-            <param name="input_file" value="traj.trr" ftype="trr"/>
-            <output name="output">
-              <assert_contents>
-                  <has_size value="461416" delta="6000"/>
-              </assert_contents>
-            </output>
-        </test>
-    </tests>
-    <help><![CDATA[
-**What it does**
-
-This tool interconverts between MD trajectory file formats: xtc, trr, dcd and netcdf.
-
-_____
-
-
-.. class:: infomark
-
-**Input**
-
-       - Trajectory file (trr, xtc, dcd, netcdf)
-
-_____
-
-
-.. class:: infomark
-
-**Output**
-
-       - Trajectory file (trr, xtc, dcd, netcdf)
-    ]]></help>
-    <citations>
-        <citation type="doi">10.1016/j.bpj.2015.08.015</citation>
-    </citations>
-</tool>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/md_slicer.xml	Thu Jun 24 21:09:24 2021 +0000
@@ -0,0 +1,68 @@
+<tool id="md_slicer" name="Slice MD trajectories" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
+    <description>using the MDTraj package</description>
+    <macros>
+        <token name="@TOOL_VERSION@">1.9.6</token>
+        <token name="@GALAXY_VERSION@">0</token>
+    </macros>
+    <requirements>
+        <requirement type="package" version="@TOOL_VERSION@">mdtraj</requirement>
+    </requirements>
+    <command detect_errors="exit_code"><![CDATA[
+        ln -s '$traj' traj.${traj.ext} && 
+        mdconvert traj.${traj.ext} -o output.${traj.ext} -i $start:$end:$stride && 
+        mv output.${traj.ext} '$output'
+    ]]></command>
+    <inputs>
+        <param argument="traj" type="data" format='xtc,dcd' label="Input trajectory file for slicing"/>
+        <param argument="start" type="integer" value="0" label="Start frame for slicing"/>
+        <param argument="end" type="integer" value="10000" label="End frame for slicing"/>
+        <param argument="stride" type="integer" value="1" label="Stride" help="i.e. load every nth frame from the input file"/>
+    </inputs>
+    <outputs>
+        <data name="output" format_source="traj"/>
+    </outputs>
+    <tests>
+        <test>
+            <param name="traj" value="traj.xtc" />
+            <param name="start" value="0" />
+            <param name="end" value="8" />
+            <param name="stride" value="2" />
+            <output name="output" file="traj_slice.xtc" />
+        </test>
+        <test>
+            <param name="traj" value="traj.dcd" />
+            <param name="start" value="1" />
+            <param name="end" value="6" />
+            <param name="stride" value="1" />
+            <output name="output" file="traj_slice.dcd" compare="sim_size"/>
+        </test>
+    </tests>
+    <help><![CDATA[
+**What it does**
+        
+This tool extracts a segment from a molecular dynamcics trajectory (i.e. performs a slice). 
+
+_____
+
+
+.. class:: infomark
+
+**Input**
+ 
+       - Trajectory file (xtc, dcd)
+     
+In addition, a start frame and end frame have to be specified for the output trajectory, 
+as well as a value for the 'stride' (to save only every nth frame in the output file).
+_____
+
+        
+.. class:: infomark
+
+**Output**
+
+       - Trajectory file (xtc, dcd) extracted from the input file.
+    ]]></help>
+    <citations>
+        <citation type="doi">10.1016/j.bpj.2015.08.015</citation>
+    </citations>
+</tool>
--- a/test-data/str.gro	Thu Mar 11 19:57:47 2021 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,734 +0,0 @@
-VILLIN
-  731
-   42LEU      N    1  -0.740   0.981   0.791
-   42LEU     CA    2  -0.643   0.930   0.699
-   42LEU      C    3  -0.500   0.953   0.746
-   42LEU      O    4  -0.481   1.044   0.827
-   42LEU     CB    5  -0.659   1.007   0.564
-   42LEU     CG    6  -0.788   0.986   0.487
-   42LEU    CD1    7  -0.795   1.079   0.365
-   42LEU    CD2    8  -0.797   0.842   0.442
-   42LEU     H1    9  -0.822   0.966   0.760
-   42LEU     H2   10  -0.727   1.069   0.802
-   42LEU     H3   11  -0.730   0.940   0.870
-   42LEU     HA   12  -0.658   0.834   0.685
-   42LEU    HB2   13  -0.650   1.101   0.582
-   42LEU    HB3   14  -0.586   0.981   0.506
-   42LEU     HG   15  -0.864   1.006   0.546
-   42LEU   HD11   16  -0.790   1.170   0.394
-   42LEU   HD12   17  -0.878   1.065   0.319
-   42LEU   HD13   18  -0.722   1.060   0.306
-   42LEU   HD21   19  -0.879   0.828   0.394
-   42LEU   HD22   20  -0.795   0.784   0.519
-   42LEU   HD23   21  -0.723   0.822   0.385
-   43SER      N   22  -0.403   0.881   0.699
-   43SER     CA   23  -0.263   0.912   0.722
-   43SER      C   24  -0.233   1.045   0.654
-   43SER      O   25  -0.305   1.093   0.565
-   43SER     CB   26  -0.173   0.802   0.664
-   43SER     OG   27  -0.181   0.807   0.525
-   43SER      H   28  -0.423   0.812   0.652
-   43SER     HA   29  -0.247   0.920   0.818
-   43SER    HB2   30  -0.081   0.816   0.693
-   43SER    HB3   31  -0.202   0.715   0.696
-   43SER     HG   32  -0.133   0.749   0.493
-   44ASP      N   33  -0.121   1.103   0.695
-   44ASP     CA   34  -0.081   1.231   0.640
-   44ASP      C   35  -0.048   1.212   0.492
-   44ASP      O   36  -0.073   1.299   0.410
-   44ASP     CB   37   0.029   1.300   0.719
-   44ASP     CG   38  -0.016   1.358   0.853
-   44ASP    OD1   39  -0.138   1.354   0.874
-   44ASP    OD2   40   0.074   1.401   0.928
-   44ASP      H   41  -0.072   1.064   0.754
-   44ASP     HA   42  -0.160   1.290   0.644
-   44ASP    HB2   43   0.100   1.236   0.736
-   44ASP    HB3   44   0.066   1.372   0.665
-   45GLU      N   45   0.010   1.094   0.461
-   45GLU     CA   46   0.038   1.065   0.322
-   45GLU      C   47  -0.089   1.054   0.238
-   45GLU      O   48  -0.097   1.106   0.126
-   45GLU     CB   49   0.125   0.938   0.310
-   45GLU     CB   50   0.118   0.932   0.316
-   45GLU     CG   51   0.273   0.969   0.327
-   45GLU     CG   52   0.248   0.934   0.389
-   45GLU     CD   53   0.328   1.060   0.220
-   45GLU     CD   54   0.260   0.919   0.537
-   45GLU    OE1   55   0.336   1.020   0.101
-   45GLU    OE1   56   0.381   0.911   0.577
-   45GLU    OE2   57   0.367   1.175   0.251
-   45GLU    OE2   58   0.163   0.915   0.615
-   45GLU      H   59   0.030   1.038   0.522
-   45GLU     HA   60   0.090   1.140   0.286
-   45GLU    HB2   61   0.098   0.874   0.377
-   45GLU    HB2   62   0.063   0.861   0.354
-   45GLU    HB3   63   0.111   0.897   0.223
-   45GLU    HB3   64   0.134   0.909   0.223
-   45GLU    HG2   65   0.287   1.010   0.414
-   45GLU    HG2   66   0.302   0.863   0.349
-   45GLU    HG3   67   0.323   0.886   0.326
-   45GLU    HG3   68   0.291   1.018   0.366
-   46ASP      N   69  -0.190   0.980   0.287
-   46ASP     CA   70  -0.314   0.971   0.217
-   46ASP      C   71  -0.381   1.107   0.204
-   46ASP      O   72  -0.443   1.134   0.101
-   46ASP     CB   73  -0.409   0.871   0.278
-   46ASP     CG   74  -0.376   0.725   0.265
-   46ASP    OD1   75  -0.276   0.696   0.195
-   46ASP    OD2   76  -0.446   0.636   0.321
-   46ASP      H   77  -0.180   0.938   0.362
-   46ASP     HA   78  -0.294   0.940   0.126
-   46ASP    HB2   79  -0.416   0.891   0.373
-   46ASP    HB3   80  -0.497   0.885   0.240
-   47PHE      N   81  -0.378   1.187   0.307
-   47PHE     CA   82  -0.440   1.319   0.299
-   47PHE      C   83  -0.382   1.400   0.186
-   47PHE      O   84  -0.452   1.463   0.108
-   47PHE     CB   85  -0.419   1.391   0.436
-   47PHE     CG   86  -0.489   1.527   0.443
-   47PHE    CD1   87  -0.438   1.638   0.384
-   47PHE    CD2   88  -0.610   1.535   0.509
-   47PHE    CE1   89  -0.501   1.758   0.386
-   47PHE    CE2   90  -0.676   1.654   0.512
-   47PHE     CZ   91  -0.624   1.765   0.450
-   47PHE      H   92  -0.339   1.163   0.380
-   47PHE     HA   93  -0.537   1.308   0.283
-   47PHE    HB2   94  -0.453   1.334   0.506
-   47PHE    HB3   95  -0.324   1.403   0.451
-   47PHE    HD1   96  -0.356   1.631   0.342
-   47PHE    HD2   97  -0.646   1.461   0.551
-   47PHE    HE1   98  -0.463   1.833   0.345
-   47PHE    HE2   99  -0.757   1.660   0.557
-   47PHE     HZ  100  -0.672   1.845   0.450
-   48LYS      N  101  -0.244   1.402   0.181
-   48LYS     CA  102  -0.181   1.477   0.075
-   48LYS      C  103  -0.219   1.423  -0.064
-   48LYS      O  104  -0.234   1.501  -0.156
-   48LYS     CB  105  -0.029   1.474   0.091
-   48LYS     CG  106   0.050   1.549  -0.016
-   48LYS     CD  107   0.200   1.546   0.001
-   48LYS     CE  108   0.264   1.555  -0.137
-   48LYS     NZ  109   0.412   1.543  -0.132
-   48LYS      H  110  -0.197   1.360   0.239
-   48LYS     HA  111  -0.211   1.570   0.082
-   48LYS    HB2  112  -0.007   1.512   0.177
-   48LYS    HB3  113  -0.000   1.382   0.091
-   48LYS    HG2  114   0.029   1.510  -0.103
-   48LYS    HG3  115   0.021   1.641  -0.018
-   48LYS    HD2  116   0.229   1.621   0.056
-   48LYS    HD3  117   0.227   1.464   0.045
-   48LYS    HE2  118   0.229   1.484  -0.193
-   48LYS    HE3  119   0.240   1.639  -0.178
-   48LYS    HZ1  120   0.445   1.545  -0.215
-   48LYS    HZ2  121   0.435   1.467  -0.093
-   48LYS    HZ3  122   0.446   1.612  -0.086
-   49ALA      N  123  -0.230   1.293  -0.078
-   49ALA     CA  124  -0.271   1.234  -0.205
-   49ALA      C  125  -0.412   1.279  -0.242
-   49ALA      O  126  -0.440   1.317  -0.357
-   49ALA     CB  127  -0.264   1.083  -0.197
-   49ALA      H  128  -0.213   1.242  -0.012
-   49ALA     HA  129  -0.209   1.265  -0.275
-   49ALA    HB1  130  -0.175   1.056  -0.174
-   49ALA    HB2  131  -0.289   1.046  -0.281
-   49ALA    HB3  132  -0.325   1.052  -0.129
-   50VAL      N  133  -0.504   1.270  -0.146
-   50VAL     CA  134  -0.646   1.303  -0.175
-   50VAL      C  135  -0.665   1.452  -0.204
-   50VAL      O  136  -0.731   1.491  -0.303
-   50VAL     CB  137  -0.737   1.256  -0.062
-   50VAL    CG1  138  -0.879   1.309  -0.080
-   50VAL    CG2  139  -0.741   1.101  -0.055
-   50VAL      H  140  -0.481   1.245  -0.066
-   50VAL     HA  141  -0.672   1.254  -0.256
-   50VAL     HB  142  -0.702   1.289   0.023
-   50VAL   HG11  143  -0.934   1.279  -0.007
-   50VAL   HG12  144  -0.915   1.278  -0.163
-   50VAL   HG13  145  -0.877   1.405  -0.080
-   50VAL   HG21  146  -0.651   1.068  -0.044
-   50VAL   HG22  147  -0.778   1.066  -0.137
-   50VAL   HG23  148  -0.795   1.074   0.019
-   51PHE      N  149  -0.605   1.538  -0.122
-   51PHE     CA  150  -0.635   1.681  -0.132
-   51PHE      C  151  -0.528   1.763  -0.205
-   51PHE      O  152  -0.552   1.883  -0.226
-   51PHE     CB  153  -0.654   1.740   0.014
-   51PHE     CG  154  -0.780   1.678   0.076
-   51PHE    CD1  155  -0.903   1.718   0.030
-   51PHE    CD2  156  -0.775   1.583   0.174
-   51PHE    CE1  157  -1.020   1.664   0.079
-   51PHE    CE2  158  -0.892   1.525   0.228
-   51PHE     CZ  159  -1.015   1.567   0.181
-   51PHE      H  160  -0.549   1.510  -0.064
-   51PHE     HA  161  -0.719   1.691  -0.180
-   51PHE    HB2  162  -0.576   1.719   0.068
-   51PHE    HB3  163  -0.663   1.836   0.009
-   51PHE    HD1  164  -0.908   1.784  -0.036
-   51PHE    HD2  165  -0.693   1.556   0.207
-   51PHE    HE1  166  -1.102   1.692   0.045
-   51PHE    HE2  167  -0.886   1.459   0.293
-   51PHE     HZ  168  -1.094   1.533   0.216
-   52GLY      N  169  -0.416   1.702  -0.240
-   52GLY     CA  170  -0.315   1.773  -0.316
-   52GLY      C  171  -0.234   1.875  -0.244
-   52GLY      O  172  -0.171   1.962  -0.307
-   52GLY      H  173  -0.403   1.620  -0.218
-   52GLY    HA2  174  -0.255   1.708  -0.354
-   52GLY    HA3  175  -0.359   1.818  -0.390
-   53MET      N  176  -0.232   1.867  -0.110
-   53MET     CA  177  -0.154   1.956  -0.026
-   53MET      C  178  -0.148   1.893   0.112
-   53MET      O  179  -0.228   1.801   0.141
-   53MET     CB  180  -0.211   2.097  -0.023
-   53MET     CG  181  -0.342   2.107   0.054
-   53MET     SD  182  -0.417   2.271   0.046
-   53MET     CE  183  -0.481   2.271  -0.119
-   53MET      H  184  -0.280   1.806  -0.072
-   53MET     HA  185  -0.063   1.960  -0.062
-   53MET    HB2  186  -0.146   2.157   0.017
-   53MET    HB3  187  -0.226   2.127  -0.114
-   53MET    HG2  188  -0.404   2.042   0.018
-   53MET    HG3  189  -0.325   2.084   0.147
-   53MET    HE1  190  -0.524   2.354  -0.137
-   53MET    HE2  191  -0.544   2.199  -0.129
-   53MET    HE3  192  -0.409   2.258  -0.181
-   54THR      N  193  -0.058   1.940   0.195
-   54THR     CA  194  -0.052   1.889   0.330
-   54THR      C  195  -0.171   1.935   0.417
-   54THR      O  196  -0.238   2.035   0.386
-   54THR     CB  197   0.079   1.927   0.401
-   54THR    OG1  198   0.081   2.071   0.404
-   54THR    CG2  199   0.207   1.880   0.329
-   54THR      H  200  -0.004   2.001   0.169
-   54THR     HA  201  -0.055   1.791   0.325
-   54THR     HB  202   0.079   1.893   0.492
-   54THR    HG1  203   0.149   2.096   0.442
-   54THR   HG21  204   0.284   1.907   0.379
-   54THR   HG22  205   0.210   1.919   0.241
-   54THR   HG23  206   0.205   1.784   0.321
-   55ARG      N  207  -0.189   1.868   0.528
-   55ARG     CA  208  -0.284   1.916   0.629
-   55ARG      C  209  -0.256   2.059   0.673
-   55ARG      O  210  -0.349   2.136   0.690
-   55ARG     CB  211  -0.278   1.831   0.753
-   55ARG     CG  212  -0.322   1.690   0.741
-   55ARG     CD  213  -0.340   1.638   0.887
-   55ARG     NE  214  -0.361   1.495   0.860
-   55ARG     CZ  215  -0.484   1.447   0.847
-   55ARG    NH1  216  -0.593   1.522   0.861
-   55ARG    NH2  217  -0.493   1.319   0.819
-   55ARG      H  218  -0.146   1.796   0.541
-   55ARG     HA  219  -0.374   1.911   0.592
-   55ARG    HB2  220  -0.187   1.831   0.786
-   55ARG    HB3  221  -0.333   1.873   0.822
-   55ARG    HG2  222  -0.406   1.684   0.693
-   55ARG    HG3  223  -0.255   1.637   0.695
-   55ARG    HD2  224  -0.261   1.653   0.941
-   55ARG    HD3  225  -0.418   1.678   0.930
-   55ARG     HE  226  -0.293   1.443   0.852
-   55ARG   HH11  227  -0.671   1.488   0.851
-   55ARG   HH12  228  -0.586   1.606   0.879
-   55ARG   HH21  229  -0.570   1.282   0.809
-   55ARG   HH22  230  -0.421   1.272   0.811
-   56SER      N  231  -0.128   2.089   0.692
-   56SER     CA  232  -0.095   2.223   0.734
-   56SER      C  233  -0.142   2.325   0.631
-   56SER      O  234  -0.189   2.432   0.667
-   56SER     CB  235   0.057   2.231   0.753
-   56SER     CB  236   0.056   2.237   0.758
-   56SER     OG  237   0.081   2.360   0.805
-   56SER     OG  238   0.133   2.244   0.640
-   56SER      H  239  -0.067   2.030   0.680
-   56SER     HA  240  -0.139   2.241   0.820
-   56SER    HB2  241   0.088   2.163   0.815
-   56SER    HB2  242   0.072   2.317   0.811
-   56SER    HB3  243   0.103   2.219   0.669
-   56SER    HB3  244   0.086   2.161   0.810
-   56SER     HG  245   0.057   2.416   0.750
-   56SER     HG  246   0.121   2.177   0.596
-   57ALA      N  247  -0.118   2.297   0.503
-   57ALA     CA  248  -0.161   2.389   0.399
-   57ALA      C  249  -0.310   2.406   0.398
-   57ALA      O  250  -0.367   2.516   0.385
-   57ALA     CB  251  -0.108   2.334   0.265
-   57ALA      H  252  -0.078   2.224   0.482
-   57ALA     HA  253  -0.119   2.476   0.415
-   57ALA    HB1  254  -0.013   2.324   0.269
-   57ALA    HB2  255  -0.131   2.394   0.194
-   57ALA    HB3  256  -0.148   2.248   0.248
-   58PHE      N  257  -0.378   2.289   0.403
-   58PHE     CA  258  -0.525   2.289   0.395
-   58PHE      C  259  -0.589   2.370   0.506
-   58PHE      O  260  -0.692   2.436   0.488
-   58PHE     CB  261  -0.567   2.141   0.394
-   58PHE     CG  262  -0.711   2.110   0.361
-   58PHE    CD1  263  -0.811   2.097   0.454
-   58PHE    CD2  264  -0.746   2.091   0.229
-   58PHE    CE1  265  -0.938   2.058   0.419
-   58PHE    CE2  266  -0.870   2.054   0.188
-   58PHE     CZ  267  -0.968   2.038   0.286
-   58PHE      H  268  -0.335   2.215   0.411
-   58PHE     HA  269  -0.551   2.329   0.309
-   58PHE    HB2  270  -0.510   2.094   0.330
-   58PHE    HB3  271  -0.548   2.104   0.482
-   58PHE    HD1  272  -0.792   2.114   0.544
-   58PHE    HD2  273  -0.681   2.103   0.164
-   58PHE    HE1  274  -1.003   2.046   0.484
-   58PHE    HE2  275  -0.889   2.039   0.098
-   58PHE     HZ  276  -1.054   2.014   0.262
-   59ALA      N  277  -0.524   2.366   0.624
-   59ALA     CA  278  -0.574   2.433   0.739
-   59ALA      C  279  -0.572   2.586   0.725
-   59ALA      O  280  -0.636   2.658   0.803
-   59ALA     CB  281  -0.497   2.387   0.863
-   59ALA      H  282  -0.451   2.321   0.630
-   59ALA     HA  283  -0.668   2.406   0.751
-   59ALA    HB1  284  -0.501   2.291   0.869
-   59ALA    HB2  285  -0.537   2.426   0.942
-   59ALA    HB3  286  -0.406   2.416   0.856
-   60ASN      N  287  -0.499   2.638   0.626
-   60ASN     CA  288  -0.499   2.781   0.596
-   60ASN      C  289  -0.616   2.826   0.507
-   60ASN      O  290  -0.637   2.947   0.496
-   60ASN     CB  291  -0.367   2.824   0.530
-   60ASN     CG  292  -0.245   2.817   0.621
-   60ASN    OD1  293  -0.259   2.808   0.743
-   60ASN    ND2  294  -0.123   2.831   0.567
-   60ASN      H  295  -0.450   2.585   0.578
-   60ASN     HA  296  -0.507   2.828   0.681
-   60ASN    HB2  297  -0.350   2.768   0.453
-   60ASN    HB3  298  -0.376   2.915   0.499
-   60ASN   HD21  299  -0.054   2.833   0.618
-   60ASN   HD22  300  -0.114   2.838   0.482
-   61LEU      N  301  -0.689   2.734   0.449
-   61LEU     CA  302  -0.801   2.771   0.366
-   61LEU      C  303  -0.916   2.816   0.453
-   61LEU      O  304  -0.926   2.780   0.572
-   61LEU     CB  305  -0.841   2.653   0.278
-   61LEU     CG  306  -0.736   2.599   0.185
-   61LEU    CD1  307  -0.785   2.472   0.120
-   61LEU    CD2  308  -0.700   2.701   0.079
-   61LEU      H  309  -0.670   2.651   0.461
-   61LEU     HA  310  -0.774   2.845   0.309
-   61LEU    HB2  311  -0.870   2.581   0.336
-   61LEU    HB3  312  -0.918   2.680   0.225
-   61LEU     HG  313  -0.655   2.578   0.237
-   61LEU   HD11  314  -0.718   2.438   0.061
-   61LEU   HD12  315  -0.865   2.490   0.071
-   61LEU   HD13  316  -0.804   2.407   0.188
-   61LEU   HD21  317  -0.632   2.664   0.021
-   61LEU   HD22  318  -0.666   2.780   0.121
-   61LEU   HD23  319  -0.778   2.722   0.027
-   62PRO      N  320  -1.012   2.892   0.399
-   62PRO     CA  321  -1.134   2.928   0.478
-   62PRO      C  322  -1.200   2.805   0.533
-   62PRO      O  323  -1.201   2.697   0.469
-   62PRO     CB  324  -1.223   3.000   0.375
-   62PRO     CG  325  -1.127   3.054   0.273
-   62PRO     CD  326  -1.018   2.949   0.263
-   62PRO     HA  327  -1.110   2.990   0.550
-   62PRO    HB2  328  -1.286   2.938   0.334
-   62PRO    HB3  329  -1.273   3.072   0.417
-   62PRO    HG2  330  -1.171   3.067   0.187
-   62PRO    HG3  331  -1.090   3.139   0.302
-   62PRO    HD2  332  -1.041   2.882   0.198
-   62PRO    HD3  333  -0.933   2.989   0.238
-   63LEU      N  334  -1.259   2.816   0.649
-   63LEU     CA  335  -1.321   2.699   0.710
-   63LEU      C  336  -1.430   2.640   0.623
-   63LEU      O  337  -1.443   2.518   0.614
-   63LEU     CB  338  -1.375   2.730   0.849
-   63LEU     CG  339  -1.272   2.785   0.947
-   63LEU    CD1  340  -1.327   2.793   1.089
-   63LEU    CD2  341  -1.143   2.703   0.948
-   63LEU      H  342  -1.262   2.891   0.689
-   63LEU     HA  343  -1.251   2.631   0.720
-   63LEU    HB2  344  -1.447   2.794   0.841
-   63LEU    HB3  345  -1.413   2.648   0.886
-   63LEU     HG  346  -1.250   2.876   0.919
-   63LEU   HD11  347  -1.260   2.828   1.148
-   63LEU   HD12  348  -1.353   2.705   1.118
-   63LEU   HD13  349  -1.404   2.850   1.090
-   63LEU   HD21  350  -1.107   2.699   0.859
-   63LEU   HD22  351  -1.161   2.615   0.980
-   63LEU   HD23  352  -1.079   2.746   1.006
-   64TRP      N  353  -1.514   2.721   0.563
-   64TRP     CA  354  -1.621   2.669   0.479
-   64TRP      C  355  -1.563   2.594   0.361
-   64TRP      O  356  -1.622   2.498   0.310
-   64TRP     CB  357  -1.720   2.774   0.430
-   64TRP     CB  358  -1.707   2.788   0.430
-   64TRP     CG  359  -1.650   2.872   0.343
-   64TRP     CG  360  -1.803   2.819   0.543
-   64TRP    CD1  361  -1.596   2.993   0.377
-   64TRP    CD1  362  -1.780   2.905   0.646
-   64TRP    CD2  363  -1.626   2.855   0.203
-   64TRP    CD2  364  -1.933   2.764   0.565
-   64TRP    NE1  365  -1.539   3.057   0.272
-   64TRP    NE1  366  -1.887   2.908   0.730
-   64TRP    CE2  367  -1.557   2.971   0.162
-   64TRP    CE2  368  -1.983   2.822   0.682
-   64TRP    CE3  369  -1.658   2.752   0.113
-   64TRP    CE3  370  -2.011   2.672   0.495
-   64TRP    CZ2  371  -1.518   2.985   0.027
-   64TRP    CZ2  372  -2.109   2.790   0.732
-   64TRP    CZ3  373  -1.618   2.768  -0.019
-   64TRP    CZ3  374  -2.136   2.639   0.544
-   64TRP    CH2  375  -1.549   2.884  -0.059
-   64TRP    CH2  376  -2.184   2.698   0.661
-   64TRP      H  377  -1.506   2.806   0.574
-   64TRP     HA  378  -1.671   2.604   0.533
-   64TRP    HB2  379  -1.791   2.731   0.380
-   64TRP    HB2  380  -1.651   2.865   0.411
-   64TRP    HB3  381  -1.760   2.820   0.506
-   64TRP    HB3  382  -1.755   2.764   0.350
-   64TRP    HD1  383  -1.599   3.028   0.463
-   64TRP    HD1  384  -1.703   2.955   0.657
-   64TRP    HE1  385  -1.501   3.134   0.273
-   64TRP    HE1  386  -1.894   2.956   0.801
-   64TRP    HE3  387  -1.701   2.681   0.134
-   64TRP    HE3  388  -1.979   2.632   0.417
-   64TRP    HZ2  389  -1.470   3.069   0.005
-   64TRP    HZ2  390  -2.138   2.831   0.811
-   64TRP    HZ3  391  -1.632   2.715  -0.089
-   64TRP    HZ3  392  -2.192   2.580   0.504
-   64TRP    HH2  393  -1.519   2.907  -0.149
-   64TRP    HH2  394  -2.267   2.680   0.698
-   65LYS      N  395  -1.449   2.639   0.313
-   65LYS     CA  396  -1.384   2.575   0.197
-   65LYS      C  397  -1.324   2.441   0.234
-   65LYS      O  398  -1.332   2.345   0.160
-   65LYS     CB  399  -1.280   2.665   0.135
-   65LYS     CG  400  -1.232   2.614   0.001
-   65LYS     CD  401  -1.181   2.721  -0.090
-   65LYS     CE  402  -1.176   2.674  -0.234
-   65LYS     NZ  403  -1.121   2.782  -0.317
-   65LYS      H  404  -1.410   2.706   0.351
-   65LYS     HA  405  -1.453   2.558   0.129
-   65LYS    HB2  406  -1.318   2.754   0.123
-   65LYS    HB3  407  -1.205   2.672   0.195
-   65LYS    HG2  408  -1.161   2.549   0.016
-   65LYS    HG3  409  -1.305   2.568  -0.043
-   65LYS    HD2  410  -1.238   2.799  -0.083
-   65LYS    HD3  411  -1.092   2.747  -0.062
-   65LYS    HE2  412  -1.119   2.596  -0.241
-   65LYS    HE3  413  -1.265   2.651  -0.265
-   65LYS    HZ1  414  -1.118   2.756  -0.402
-   65LYS    HZ2  415  -1.039   2.803  -0.290
-   65LYS    HZ3  416  -1.174   2.854  -0.310
-   66GLN      N  417  -1.262   2.434   0.354
-   66GLN     CA  418  -1.215   2.304   0.403
-   66GLN      C  419  -1.331   2.206   0.411
-   66GLN      O  420  -1.319   2.091   0.367
-   66GLN     CB  421  -1.154   2.319   0.540
-   66GLN     CG  422  -1.027   2.404   0.545
-   66GLN     CD  423  -0.972   2.414   0.684
-   66GLN    OE1  424  -0.966   2.315   0.757
-   66GLN    NE2  425  -0.928   2.534   0.722
-   66GLN      H  426  -1.249   2.505   0.401
-   66GLN     HA  427  -1.147   2.268   0.342
-   66GLN    HB2  428  -1.220   2.359   0.599
-   66GLN    HB3  429  -1.134   2.231   0.574
-   66GLN    HG2  430  -0.960   2.364   0.487
-   66GLN    HG3  431  -1.046   2.493   0.511
-   66GLN   HE21  432  -0.893   2.545   0.800
-   66GLN   HE22  433  -0.933   2.601   0.668
-   67GLN      N  434  -1.445   2.250   0.464
-   67GLN     CA  435  -1.562   2.164   0.473
-   67GLN      C  436  -1.606   2.119   0.334
-   67GLN      O  437  -1.633   2.002   0.310
-   67GLN     CB  438  -1.677   2.229   0.551
-   67GLN     CG  439  -1.796   2.137   0.564
-   67GLN     CD  440  -1.919   2.200   0.629
-   67GLN    OE1  441  -1.961   2.308   0.589
-   67GLN    NE2  442  -1.974   2.134   0.729
-   67GLN      H  443  -1.450   2.331   0.493
-   67GLN     HA  444  -1.536   2.083   0.523
-   67GLN    HB2  445  -1.645   2.253   0.640
-   67GLN    HB3  446  -1.704   2.310   0.506
-   67GLN    HG2  447  -1.821   2.106   0.475
-   67GLN    HG3  448  -1.770   2.059   0.616
-   67GLN   HE21  449  -2.043   2.166   0.769
-   67GLN   HE22  450  -1.941   2.059   0.754
-   68HIS      N  451  -1.617   2.213   0.242
-   68HIS     CA  452  -1.658   2.183   0.105
-   68HIS      C  453  -1.566   2.083   0.039
-   68HIS      O  454  -1.611   1.987  -0.023
-   68HIS     CB  455  -1.650   2.312   0.022
-   68HIS     CB  456  -1.671   2.313   0.026
-   68HIS     CG  457  -1.636   2.311  -0.127
-   68HIS     CG  458  -1.749   2.269  -0.094
-   68HIS    ND1  459  -1.536   2.347  -0.214
-   68HIS    ND1  460  -1.709   2.301  -0.221
-   68HIS    CD2  461  -1.732   2.263  -0.211
-   68HIS    CD2  462  -1.857   2.192  -0.110
-   68HIS    CE1  463  -1.566   2.329  -0.340
-   68HIS    CE1  464  -1.796   2.249  -0.306
-   68HIS    NE2  465  -1.688   2.278  -0.339
-   68HIS    NE2  466  -1.891   2.180  -0.240
-   68HIS      H  467  -1.600   2.295   0.263
-   68HIS     HA  468  -1.749   2.149   0.105
-   68HIS    HB2  469  -1.730   2.363   0.042
-   68HIS    HB2  470  -1.719   2.381   0.077
-   68HIS    HB3  471  -1.575   2.363   0.056
-   68HIS    HB3  472  -1.584   2.348   0.001
-   68HIS    HD1  473  -1.461   2.378  -0.188
-   68HIS    HD1  474  -1.640   2.347  -0.243
-   68HIS    HD2  475  -1.814   2.227  -0.185
-   68HIS    HD2  476  -1.903   2.152  -0.040
-   68HIS    HE1  477  -1.513   2.347  -0.415
-   68HIS    HE1  478  -1.793   2.259  -0.398
-   69LEU      N  479  -1.435   2.105   0.049
-   69LEU     CA  480  -1.342   2.019  -0.021
-   69LEU      C  481  -1.347   1.879   0.035
-   69LEU      O  482  -1.336   1.780  -0.040
-   69LEU     CB  483  -1.199   2.078  -0.017
-   69LEU     CG  484  -1.177   2.208  -0.098
-   69LEU    CD1  485  -1.042   2.271  -0.064
-   69LEU    CD2  486  -1.192   2.188  -0.246
-   69LEU      H  487  -1.406   2.171   0.097
-   69LEU     HA  488  -1.370   2.015  -0.115
-   69LEU    HB2  489  -1.176   2.096   0.075
-   69LEU    HB3  490  -1.138   2.011  -0.050
-   69LEU     HG  491  -1.246   2.272  -0.071
-   69LEU   HD11  492  -1.035   2.282   0.032
-   69LEU   HD12  493  -1.034   2.356  -0.106
-   69LEU   HD13  494  -0.971   2.213  -0.094
-   69LEU   HD21  495  -1.278   2.148  -0.264
-   69LEU   HD22  496  -1.123   2.129  -0.277
-   69LEU   HD23  497  -1.185   2.272  -0.291
-   70LYS      N  498  -1.360   1.867   0.165
-   70LYS     CA  499  -1.373   1.736   0.226
-   70LYS      C  500  -1.503   1.666   0.183
-   70LYS      O  501  -1.504   1.549   0.142
-   70LYS     CB  502  -1.364   1.742   0.378
-   70LYS     CG  503  -1.224   1.773   0.423
-   70LYS     CD  504  -1.207   1.761   0.571
-   70LYS     CE  505  -1.097   1.678   0.623
-   70LYS     NZ  506  -1.079   1.721   0.764
-   70LYS      H  507  -1.362   1.938   0.215
-   70LYS     HA  508  -1.298   1.682   0.194
-   70LYS    HB2  509  -1.424   1.810   0.411
-   70LYS    HB3  510  -1.391   1.656   0.415
-   70LYS    HG2  511  -1.162   1.712   0.379
-   70LYS    HG3  512  -1.201   1.863   0.396
-   70LYS    HD2  513  -1.197   1.850   0.606
-   70LYS    HD3  514  -1.290   1.725   0.606
-   70LYS    HE2  515  -1.120   1.584   0.618
-   70LYS    HE3  516  -1.016   1.693   0.572
-   70LYS    HZ1  517  -1.013   1.674   0.801
-   70LYS    HZ2  518  -1.154   1.707   0.809
-   70LYS    HZ3  519  -1.058   1.808   0.766
-   71LYS      N  520  -1.615   1.737   0.187
-   71LYS     CA  521  -1.742   1.676   0.147
-   71LYS      C  522  -1.739   1.635  -0.001
-   71LYS      O  523  -1.796   1.532  -0.036
-   71LYS     CB  524  -1.858   1.769   0.183
-   71LYS     CG  525  -1.875   1.772   0.338
-   71LYS     CD  526  -1.996   1.842   0.393
-   71LYS     CE  527  -2.027   1.823   0.541
-   71LYS     NZ  528  -2.165   1.877   0.567
-   71LYS      H  529  -1.613   1.819   0.214
-   71LYS     HA  530  -1.753   1.594   0.199
-   71LYS    HB2  531  -1.839   1.859   0.151
-   71LYS    HB3  532  -1.939   1.738   0.141
-   71LYS    HG2  533  -1.877   1.680   0.369
-   71LYS    HG3  534  -1.796   1.814   0.376
-   71LYS    HD2  535  -1.985   1.937   0.377
-   71LYS    HD3  536  -2.073   1.812   0.343
-   71LYS    HE2  537  -2.023   1.729   0.564
-   71LYS    HE3  538  -1.962   1.870   0.595
-   71LYS    HZ1  539  -2.185   1.867   0.653
-   71LYS    HZ2  540  -2.224   1.833   0.517
-   71LYS    HZ3  541  -2.167   1.964   0.545
-   72GLU      N  542  -1.680   1.716  -0.086
-   72GLU     CA  543  -1.670   1.681  -0.226
-   72GLU      C  544  -1.596   1.549  -0.248
-   72GLU      O  545  -1.624   1.482  -0.347
-   72GLU     CB  546  -1.602   1.792  -0.306
-   72GLU     CG  547  -1.687   1.914  -0.338
-   72GLU     CD  548  -1.805   1.882  -0.426
-   72GLU    OE1  549  -1.926   1.905  -0.389
-   72GLU    OE2  550  -1.782   1.830  -0.539
-   72GLU      H  551  -1.646   1.790  -0.058
-   72GLU     HA  552  -1.761   1.670  -0.261
-   72GLU    HB2  553  -1.524   1.821  -0.257
-   72GLU    HB3  554  -1.572   1.754  -0.390
-   72GLU    HG2  555  -1.719   1.953  -0.255
-   72GLU    HG3  556  -1.632   1.981  -0.382
-   73LYS      N  557  -1.504   1.514  -0.159
-   73LYS     CA  558  -1.424   1.393  -0.167
-   73LYS      C  559  -1.488   1.282  -0.081
-   73LYS      O  560  -1.433   1.173  -0.064
-   73LYS     CB  561  -1.279   1.419  -0.128
-   73LYS     CG  562  -1.193   1.502  -0.221
-   73LYS     CD  563  -1.155   1.431  -0.348
-   73LYS     CE  564  -1.065   1.513  -0.441
-   73LYS     NZ  565  -1.135   1.626  -0.501
-   73LYS      H  566  -1.491   1.566  -0.092
-   73LYS     HA  567  -1.425   1.362  -0.260
-   73LYS    HB2  568  -1.279   1.463  -0.041
-   73LYS    HB3  569  -1.236   1.333  -0.116
-   73LYS    HG2  570  -1.241   1.583  -0.243
-   73LYS    HG3  571  -1.112   1.527  -0.174
-   73LYS    HD2  572  -1.110   1.349  -0.325
-   73LYS    HD3  573  -1.237   1.408  -0.396
-   73LYS    HE2  574  -0.989   1.545  -0.391
-   73LYS    HE3  575  -1.032   1.455  -0.512
-   73LYS    HZ1  576  -1.080   1.669  -0.555
-   73LYS    HZ2  577  -1.163   1.681  -0.437
-   73LYS    HZ3  578  -1.205   1.596  -0.548
-   74GLY      N  579  -1.608   1.304  -0.028
-   74GLY     CA  580  -1.675   1.206   0.053
-   74GLY      C  581  -1.622   1.182   0.194
-   74GLY      O  582  -1.658   1.075   0.249
-   74GLY      H  583  -1.646   1.380  -0.042
-   74GLY    HA2  584  -1.768   1.232   0.060
-   74GLY    HA3  585  -1.673   1.121   0.005
-   75LEU      N  586  -1.549   1.279   0.247
-   75LEU     CA  587  -1.484   1.280   0.379
-   75LEU      C  588  -1.543   1.387   0.470
-   75LEU      O  589  -1.618   1.476   0.425
-   75LEU     CB  590  -1.331   1.299   0.365
-   75LEU     CG  591  -1.260   1.188   0.287
-   75LEU    CD1  592  -1.130   1.223   0.217
-   75LEU    CD2  593  -1.224   1.075   0.387
-   75LEU      H  594  -1.540   1.350   0.199
-   75LEU     HA  595  -1.500   1.193   0.421
-   75LEU    HB2  596  -1.314   1.383   0.321
-   75LEU    HB3  597  -1.292   1.304   0.454
-   75LEU     HG  598  -1.323   1.152   0.221
-   75LEU   HD11  599  -1.098   1.146   0.169
-   75LEU   HD12  600  -1.065   1.250   0.282
-   75LEU   HD13  601  -1.146   1.294   0.155
-   75LEU   HD21  602  -1.302   1.049   0.436
-   75LEU   HD22  603  -1.156   1.107   0.448
-   75LEU   HD23  604  -1.189   1.000   0.338
-   76PHE      N  605  -1.510   1.379   0.599
-   76PHE     CA  606  -1.567   1.456   0.708
-   76PHE      C  607  -1.460   1.545   0.769
-   76PHE      O  608  -1.348   1.493   0.760
-   76PHE     CB  609  -1.618   1.366   0.821
-   76PHE     CB  610  -1.621   1.372   0.822
-   76PHE     CG  611  -1.735   1.279   0.780
-   76PHE     CG  612  -1.723   1.263   0.817
-   76PHE    CD1  613  -1.739   1.145   0.814
-   76PHE    CD1  614  -1.682   1.130   0.829
-   76PHE    CD2  615  -1.838   1.336   0.707
-   76PHE    CD2  616  -1.859   1.286   0.801
-   76PHE    CE1  617  -1.847   1.068   0.777
-   76PHE    CE1  618  -1.770   1.024   0.827
-   76PHE    CE2  619  -1.946   1.258   0.667
-   76PHE    CE2  620  -1.948   1.180   0.800
-   76PHE     CZ  621  -1.948   1.125   0.702
-   76PHE     CZ  622  -1.906   1.049   0.814
-   76PHE    OXT  623  -1.490   1.649   0.830
-   76PHE      H  624  -1.449   1.323   0.620
-   76PHE     HA  625  -1.641   1.511   0.674
-   76PHE    HB2  626  -1.545   1.309   0.851
-   76PHE    HB2  627  -1.543   1.332   0.863
-   76PHE    HB3  628  -1.644   1.422   0.896
-   76PHE    HB3  629  -1.656   1.436   0.886
-   76PHE    HD1  630  -1.670   1.108   0.863
-   76PHE    HD1  631  -1.591   1.113   0.840
-   76PHE    HD2  632  -1.835   1.426   0.684
-   76PHE    HD2  633  -1.890   1.373   0.791
-   76PHE    HE1  634  -1.851   0.978   0.802
-   76PHE    HE1  635  -1.738   0.937   0.835
-   76PHE    HE2  636  -2.016   1.295   0.618
-   76PHE    HE2  637  -2.039   1.198   0.789
-   76PHE     HZ  638  -2.020   1.072   0.675
-   76PHE     HZ  639  -1.967   0.980   0.815
-   77SO4      S  640  -0.908   1.378   0.726
-   77SO4      S  641  -0.978   1.283   0.687
-   77SO4     O1  642  -0.911   1.370   0.577
-   77SO4     O1  643  -1.026   1.152   0.720
-   77SO4     O2  644  -0.790   1.293   0.763
-   77SO4     O2  645  -1.078   1.390   0.710
-   77SO4     O3  646  -1.053   1.379   0.747
-   77SO4     O3  647  -0.964   1.303   0.543
-   77SO4     O4  648  -0.865   1.509   0.769
-   77SO4     O4  649  -0.849   1.286   0.759
-   80ACT      C  650  -1.490   3.344   0.474
-   80ACT      C  651  -1.442   3.117   0.691
-   80ACT      C  652  -1.454   3.103   0.688
-   80ACT      O  653  -1.613   3.390   0.473
-   80ACT      O  654  -1.319   3.082   0.738
-   80ACT      O  655  -1.499   3.224   0.684
-   80ACT    OXT  656  -1.413   3.389   0.387
-   80ACT    OXT  657  -1.528   3.116   0.780
-   80ACT    OXT  658  -1.334   3.079   0.707
-   80ACT    CH3  659  -1.442   3.256   0.585
-   80ACT    CH3  660  -1.485   3.025   0.576
-   80ACT    CH3  661  -1.556   2.990   0.706
-   80ACT     H1  662  -1.516   3.233   0.642
-   80ACT     H1  663  -1.417   3.024   0.508
-   80ACT     H1  664  -1.644   3.023   0.687
-   80ACT     H2  665  -1.376   3.303   0.637
-   80ACT     H2  666  -1.567   3.057   0.538
-   80ACT     H2  667  -1.553   2.959   0.797
-   80ACT     H3  668  -1.404   3.176   0.549
-   80ACT     H3  669  -1.497   2.936   0.609
-   80ACT     H3  670  -1.535   2.918   0.646
- 1001HOH      O  671  -0.055   0.588   0.430
- 1002HOH      O  672  -1.160   3.046   0.794
- 1002HOH      O  673  -1.510   3.330   0.181
- 1003HOH      O  674   0.082   1.887   0.748
- 1004HOH      O  675  -1.409   2.327   0.827
- 1005HOH      O  676  -0.969   1.884  -0.349
- 1006HOH      O  677  -0.601   2.026   0.755
- 1007HOH      O  678  -1.508   1.347  -0.543
- 1008HOH      O  679  -0.043   1.588   0.497
- 1009HOH      O  680  -1.224   1.832  -0.298
- 1010HOH      O  681  -0.825   2.924   0.792
- 1011HOH      O  682  -1.985   1.374   0.127
- 1012HOH      O  683  -0.019   1.894  -0.528
- 1013HOH      O  684  -0.062   0.704   0.040
- 1014HOH      O  685  -1.648   1.857   0.744
- 1015HOH      O  686  -0.811   3.159   0.420
- 1016HOH      O  687  -0.495   0.642   0.563
- 1017HOH      O  688   0.107   1.130  -0.070
- 1018HOH      O  689  -0.788   2.018  -0.184
- 1019HOH      O  690  -0.879   3.255   0.161
- 1020HOH      O  691  -0.796   2.573   0.996
- 1021HOH      O  692  -0.230   1.267   1.124
- 1022HOH      O  693  -0.168   2.595   0.883
- 1023HOH      O  694  -0.300   0.431   0.586
- 1024HOH      O  695  -1.908   1.350   0.400
- 1025HOH      O  696   0.028   1.014   0.922
- 1026HOH      O  697  -1.242   1.445   1.006
- 1027HOH      O  698   0.125   2.829   0.709
- 1028HOH      O  699  -1.359   1.529  -0.622
- 1029HOH      O  700  -0.785   2.240  -0.343
- 1030HOH      O  701  -1.340   1.939  -0.520
- 1031HOH      O  702   0.025   1.710   0.943
- 1032HOH      O  703   0.104   1.276  -0.315
- 1033HOH      O  704   0.343   1.985   0.760
- 1034HOH      O  705  -1.476   2.066   0.833
- 1035HOH      O  706   0.057   2.125  -0.683
- 1036HOH      O  707  -0.053   1.495  -0.354
- 1037HOH      O  708  -0.761   1.705  -0.466
- 1038HOH      O  709  -0.899   2.464  -0.315
- 1039HOH      O  710  -2.142   2.447   0.746
- 1040HOH      O  711  -1.817   0.921   0.386
- 1041HOH      O  712  -0.969   3.221   0.629
- 1042HOH      O  713  -1.110   2.071   0.799
- 1043HOH      O  714  -0.590   0.576   0.769
- 1044HOH      O  715  -1.603   1.958  -0.612
- 1045HOH      O  716  -1.987   1.820  -0.149
- 1046HOH      O  717  -0.549   2.104  -0.459
- 1047HOH      O  718  -2.020   1.331  -0.271
- 1048HOH      O  719  -0.945   2.071  -0.555
- 1049HOH      O  720  -1.675   2.901   0.948
- 1050HOH      O  721  -0.138   2.966   0.948
- 1051HOH      O  722  -2.125   1.827   0.836
- 1052HOH      O  723  -1.884   1.674  -0.680
- 1053HOH      O  724  -1.102   3.425   0.199
- 1054HOH      O  725  -1.145   2.519  -0.516
- 1055HOH      O  726  -1.854   1.485  -0.426
- 1056HOH      O  727  -1.414   3.478   0.821
- 1057HOH      O  728  -0.549   3.134   0.688
- 1058HOH      O  729  -0.869   3.014   0.998
- 1059HOH      O  730  -0.186   2.259  -0.680
- 1060HOH      O  731  -1.300   3.317   0.000
-   3.21550   2.78470   5.68630   0.00000   0.00000  -1.60775   0.00000   0.00000   0.00000
--- a/test-data/str.pdb	Thu Mar 11 19:57:47 2021 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,1465 +0,0 @@
-HEADER    STRUCTURAL PROTEIN                      03-FEB-05   1YRF              
-TITLE     CHICKEN VILLIN SUBDOMAIN HP-35, N68H, PH6.7                           
-COMPND    MOL_ID: 1;                                                            
-COMPND   2 MOLECULE: VILLIN;                                                    
-COMPND   3 CHAIN: A;                                                            
-COMPND   4 FRAGMENT: VHP;                                                       
-COMPND   5 ENGINEERED: YES;                                                     
-COMPND   6 MUTATION: YES                                                        
-SOURCE    MOL_ID: 1;                                                            
-SOURCE   2 SYNTHETIC: YES;                                                      
-SOURCE   3 OTHER_DETAILS: SEQUENCE CORRESPONDS TO CHICKEN VILLIN RESIDUES 792-  
-SOURCE   4 826                                                                  
-KEYWDS    VILLIN HEADPIECE SUBDOMAIN, STRUCTURAL PROTEIN                        
-EXPDTA    X-RAY DIFFRACTION                                                     
-AUTHOR    T.K.CHIU,J.KUBELKA,R.HERBST-IRMER,W.A.EATON,J.HOFRICHTER,D.R.DAVIES   
-REVDAT   5   11-OCT-17 1YRF    1       REMARK                                   
-REVDAT   4   24-FEB-09 1YRF    1       VERSN                                    
-REVDAT   3   21-JUN-05 1YRF    1       JRNL                                     
-REVDAT   2   31-MAY-05 1YRF    1       JRNL                                     
-REVDAT   1   03-MAY-05 1YRF    0                                                
-JRNL        AUTH   T.K.CHIU,J.KUBELKA,R.HERBST-IRMER,W.A.EATON,J.HOFRICHTER,    
-JRNL        AUTH 2 D.R.DAVIES                                                   
-JRNL        TITL   HIGH-RESOLUTION X-RAY CRYSTAL STRUCTURES OF THE VILLIN       
-JRNL        TITL 2 HEADPIECE SUBDOMAIN, AN ULTRAFAST FOLDING PROTEIN.           
-JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 102  7517 2005              
-JRNL        REFN                   ISSN 0027-8424                               
-JRNL        PMID   15894611                                                     
-JRNL        DOI    10.1073/PNAS.0502495102                                      
-REMARK   2                                                                      
-REMARK   2 RESOLUTION.    1.07 ANGSTROMS.                                       
-REMARK   3                                                                      
-REMARK   3 REFINEMENT.                                                          
-REMARK   3   PROGRAM     : SHELXL-97                                            
-REMARK   3   AUTHORS     : G.M.SHELDRICK                                        
-REMARK   3                                                                      
-REMARK   3  DATA USED IN REFINEMENT.                                            
-REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.07                           
-REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.00                          
-REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
-REMARK   3   COMPLETENESS FOR RANGE        (%) : NULL                           
-REMARK   3   CROSS-VALIDATION METHOD           : THROUGHOUT                     
-REMARK   3   FREE R VALUE TEST SET SELECTION   : RANDOM                         
-REMARK   3                                                                      
-REMARK   3  FIT TO DATA USED IN REFINEMENT (NO CUTOFF).                         
-REMARK   3   R VALUE   (WORKING + TEST SET, NO CUTOFF) : NULL                   
-REMARK   3   R VALUE          (WORKING SET, NO CUTOFF) : 0.155                  
-REMARK   3   FREE R VALUE                  (NO CUTOFF) : 0.161                  
-REMARK   3   FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL                   
-REMARK   3   FREE R VALUE TEST SET COUNT   (NO CUTOFF) : 622                    
-REMARK   3   TOTAL NUMBER OF REFLECTIONS   (NO CUTOFF) : 15534                  
-REMARK   3                                                                      
-REMARK   3  FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F).                     
-REMARK   3   R VALUE   (WORKING + TEST SET, F>4SIG(F)) : NULL                   
-REMARK   3   R VALUE          (WORKING SET, F>4SIG(F)) : 0.150                  
-REMARK   3   FREE R VALUE                  (F>4SIG(F)) : 0.156                  
-REMARK   3   FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : NULL                   
-REMARK   3   FREE R VALUE TEST SET COUNT   (F>4SIG(F)) : 551                    
-REMARK   3   TOTAL NUMBER OF REFLECTIONS   (F>4SIG(F)) : 13866                  
-REMARK   3                                                                      
-REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
-REMARK   3   PROTEIN ATOMS      : 289                                           
-REMARK   3   NUCLEIC ACID ATOMS : 0                                             
-REMARK   3   HETEROGEN ATOMS    : 9                                             
-REMARK   3   SOLVENT ATOMS      : 60                                            
-REMARK   3                                                                      
-REMARK   3  MODEL REFINEMENT.                                                   
-REMARK   3   OCCUPANCY SUM OF NON-HYDROGEN ATOMS      : NULL                    
-REMARK   3   OCCUPANCY SUM OF HYDROGEN ATOMS          : NULL                    
-REMARK   3   NUMBER OF DISCRETELY DISORDERED RESIDUES : NULL                    
-REMARK   3   NUMBER OF LEAST-SQUARES PARAMETERS       : NULL                    
-REMARK   3   NUMBER OF RESTRAINTS                     : NULL                    
-REMARK   3                                                                      
-REMARK   3  RMS DEVIATIONS FROM RESTRAINT TARGET VALUES.                        
-REMARK   3   BOND LENGTHS                         (A) : 0.020                   
-REMARK   3   ANGLE DISTANCES                      (A) : 0.020                   
-REMARK   3   SIMILAR DISTANCES (NO TARGET VALUES) (A) : 0.020                   
-REMARK   3   DISTANCES FROM RESTRAINT PLANES      (A) : 0.100                   
-REMARK   3   ZERO CHIRAL VOLUMES               (A**3) : 0.100                   
-REMARK   3   NON-ZERO CHIRAL VOLUMES           (A**3) : NULL                    
-REMARK   3   ANTI-BUMPING DISTANCE RESTRAINTS     (A) : NULL                    
-REMARK   3   RIGID-BOND ADP COMPONENTS         (A**2) : NULL                    
-REMARK   3   SIMILAR ADP COMPONENTS            (A**2) : NULL                    
-REMARK   3   APPROXIMATELY ISOTROPIC ADPS      (A**2) : NULL                    
-REMARK   3                                                                      
-REMARK   3  BULK SOLVENT MODELING.                                              
-REMARK   3   METHOD USED: NULL                                                  
-REMARK   3                                                                      
-REMARK   3  STEREOCHEMISTRY TARGET VALUES : ENGH & HUBER                        
-REMARK   3   SPECIAL CASE: NULL                                                 
-REMARK   3                                                                      
-REMARK   3  OTHER REFINEMENT REMARKS:                                           
-REMARK   3  INDIVIDUAL ANISOTROPIC B FOR ALL NONHYDROGENS, HYDROGEN ADDED AS '  
-REMARK   3  RIDING HYDROGENS' SHELX: DEFS 0.02 0.1 0.02, SIMU 0.1, ISOR 0.03,   
-REMARK   3  WGHT 0.2, SWAT.  THE SIDE-CHAIN OF TRP64                            
-REMARK   3  IS IN 2 CONFORMATIONS, THE FIRST CONFORMATION                       
-REMARK   3  PARTIALLY OVERLAP EACH OTHER ON A 2-FOLD AXIS.                      
-REMARK   4                                                                      
-REMARK   4 1YRF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
-REMARK 100                                                                      
-REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-FEB-05.                  
-REMARK 100 THE DEPOSITION ID IS D_1000031845.                                   
-REMARK 200                                                                      
-REMARK 200 EXPERIMENTAL DETAILS                                                 
-REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
-REMARK 200  DATE OF DATA COLLECTION        : 24-OCT-04                          
-REMARK 200  TEMPERATURE           (KELVIN) : 95.0                               
-REMARK 200  PH                             : 6.70                               
-REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
-REMARK 200                                                                      
-REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
-REMARK 200  RADIATION SOURCE               : APS                                
-REMARK 200  BEAMLINE                       : 22-ID                              
-REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
-REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
-REMARK 200  WAVELENGTH OR RANGE        (A) : 0.90                               
-REMARK 200  MONOCHROMATOR                  : NULL                               
-REMARK 200  OPTICS                         : NULL                               
-REMARK 200                                                                      
-REMARK 200  DETECTOR TYPE                  : CCD                                
-REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
-REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
-REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
-REMARK 200                                                                      
-REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 15545                              
-REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.070                              
-REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
-REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
-REMARK 200                                                                      
-REMARK 200 OVERALL.                                                             
-REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
-REMARK 200  DATA REDUNDANCY                : 19.80                              
-REMARK 200  R MERGE                    (I) : NULL                               
-REMARK 200  R SYM                      (I) : 0.04300                            
-REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 50.3000                            
-REMARK 200                                                                      
-REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
-REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.07                     
-REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.11                     
-REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.9                               
-REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
-REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
-REMARK 200  R SYM FOR SHELL            (I) : 0.42300                            
-REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.100                              
-REMARK 200                                                                      
-REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
-REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD                          
-REMARK 200 SOFTWARE USED: SOLVE                                                 
-REMARK 200 STARTING MODEL: NULL                                                 
-REMARK 200                                                                      
-REMARK 200 REMARK: NULL                                                         
-REMARK 280                                                                      
-REMARK 280 CRYSTAL                                                              
-REMARK 280 SOLVENT CONTENT, VS   (%): 40.26                                     
-REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.07                     
-REMARK 280                                                                      
-REMARK 280 CRYSTALLIZATION CONDITIONS: 1UL 100MG/ML PEPTIDE PLUS 1UL (200MM     
-REMARK 280  NAOAC, 2.2M AMSO4), PH 6.7, VAPOR DIFFUSION, SITTING DROP,          
-REMARK 280  TEMPERATURE 293K, PH 6.70                                           
-REMARK 290                                                                      
-REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
-REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1                         
-REMARK 290                                                                      
-REMARK 290      SYMOP   SYMMETRY                                                
-REMARK 290     NNNMMM   OPERATOR                                                
-REMARK 290       1555   X,Y,Z                                                   
-REMARK 290       2555   -Y,X-Y,Z+1/3                                            
-REMARK 290       3555   -X+Y,-X,Z+2/3                                           
-REMARK 290       4555   Y,X,-Z                                                  
-REMARK 290       5555   X-Y,-Y,-Z+2/3                                           
-REMARK 290       6555   -X,-X+Y,-Z+1/3                                          
-REMARK 290                                                                      
-REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
-REMARK 290           MMM -> TRANSLATION VECTOR                                  
-REMARK 290                                                                      
-REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
-REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
-REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
-REMARK 290 RELATED MOLECULES.                                                   
-REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
-REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
-REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
-REMARK 290   SMTRY1   2 -0.500000 -0.866025  0.000000        0.00000            
-REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
-REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       18.95433            
-REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
-REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
-REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       37.90867            
-REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
-REMARK 290   SMTRY2   4  0.866025  0.500000  0.000000        0.00000            
-REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
-REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000        0.00000            
-REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000            
-REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       37.90867            
-REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000            
-REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000            
-REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       18.95433            
-REMARK 290                                                                      
-REMARK 290 REMARK: NULL                                                         
-REMARK 300                                                                      
-REMARK 300 BIOMOLECULE: 1                                                       
-REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
-REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
-REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
-REMARK 300 BURIED SURFACE AREA.                                                 
-REMARK 350                                                                      
-REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
-REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
-REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
-REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
-REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
-REMARK 350                                                                      
-REMARK 350 BIOMOLECULE: 1                                                       
-REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
-REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
-REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
-REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
-REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
-REMARK 375                                                                      
-REMARK 375 SPECIAL POSITION                                                     
-REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
-REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
-REMARK 375 POSITIONS.                                                           
-REMARK 375                                                                      
-REMARK 375 ATOM RES CSSEQI                                                      
-REMARK 375      HOH A1049  LIES ON A SPECIAL POSITION.                          
-REMARK 375      HOH A1060  LIES ON A SPECIAL POSITION.                          
-REMARK 500                                                                      
-REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
-REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
-REMARK 500                                                                      
-REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
-REMARK 500                                                                      
-REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
-REMARK 500   H    TRP A    64     H3   ACT A    80              1.34            
-REMARK 500                                                                      
-REMARK 500 REMARK: NULL                                                         
-REMARK 500                                                                      
-REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
-REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
-REMARK 500                                                                      
-REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
-REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
-REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
-REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
-REMARK 500                                                                      
-REMARK 500 STANDARD TABLE:                                                      
-REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
-REMARK 500                                                                      
-REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
-REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
-REMARK 500                                                                      
-REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
-REMARK 500    ARG A  55   NE  -  CZ  -  NH2 ANGL. DEV. =  -4.5 DEGREES          
-REMARK 500    HIS A  68   CA  -  CB  -  CG  ANGL. DEV. = -11.7 DEGREES          
-REMARK 500    PHE A  76   CA  -  CB  -  CG  ANGL. DEV. =  14.4 DEGREES          
-REMARK 500                                                                      
-REMARK 500 REMARK: NULL                                                         
-REMARK 800                                                                      
-REMARK 800 SITE                                                                 
-REMARK 800 SITE_IDENTIFIER: AC1                                                 
-REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
-REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 77                  
-REMARK 800                                                                      
-REMARK 800 SITE_IDENTIFIER: AC2                                                 
-REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
-REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT A 80                  
-REMARK 900                                                                      
-REMARK 900 RELATED ENTRIES                                                      
-REMARK 900 RELATED ID: 1YRI   RELATED DB: PDB                                   
-REMARK 900 RELATED ID: 1WY3   RELATED DB: PDB                                   
-REMARK 900 RELATED ID: 1WY4   RELATED DB: PDB                                   
-DBREF  1YRF A   42    76  UNP    P02640   VILI_CHICK     792    826             
-SEQADV 1YRF HIS A   68  UNP  P02640    ASN   818 ENGINEERED                     
-SEQRES   1 A   35  LEU SER ASP GLU ASP PHE LYS ALA VAL PHE GLY MET THR          
-SEQRES   2 A   35  ARG SER ALA PHE ALA ASN LEU PRO LEU TRP LYS GLN GLN          
-SEQRES   3 A   35  HIS LEU LYS LYS GLU LYS GLY LEU PHE                          
-HET    SO4  A  77      10                                                       
-HET    ACT  A  80      21                                                       
-HETNAM     SO4 SULFATE ION                                                      
-HETNAM     ACT ACETATE ION                                                      
-FORMUL   2  SO4    O4 S 2-                                                      
-FORMUL   3  ACT    C2 H3 O2 1-                                                  
-FORMUL   4  HOH   *60(H2 O)                                                     
-HELIX    1   1 SER A   43  GLY A   52  1                                  10    
-HELIX    2   2 THR A   54  ALA A   59  1                                   6    
-HELIX    3   3 PRO A   62  LYS A   73  1                                  12    
-SITE     1 AC1  6 LEU A  42  PHE A  47  ARG A  55  LYS A  70                    
-SITE     2 AC1  6 PHE A  76  HOH A1059                                          
-SITE     1 AC2 10 SER A  43  GLU A  45  PRO A  62  LEU A  63                    
-SITE     2 AC2 10 TRP A  64  LYS A  65  HOH A1001  HOH A1002                    
-SITE     3 AC2 10 HOH A1049  HOH A1056                                          
-CRYST1   32.155   32.155   56.863  90.00  90.00 120.00 P 31 2 1      6          
-ORIGX1      1.000000  0.000000  0.000000        0.00000                         
-ORIGX2      0.000000  1.000000  0.000000        0.00000                         
-ORIGX3      0.000000  0.000000  1.000000        0.00000                         
-SCALE1      0.031099  0.017955  0.000000        0.00000                         
-SCALE2      0.000000  0.035910  0.000000        0.00000                         
-SCALE3      0.000000  0.000000  0.017586        0.00000                         
-ATOM      1  N   LEU A  42      -7.397   9.811   7.912  1.00 18.08           N  
-ANISOU    1  N   LEU A  42     1739   3554   1576   -927    -23     49       N  
-ATOM      2  CA  LEU A  42      -6.429   9.299   6.989  1.00 17.02           C  
-ANISOU    2  CA  LEU A  42     1521   3238   1708   -704   -244    459       C  
-ATOM      3  C   LEU A  42      -4.999   9.526   7.461  1.00 14.52           C  
-ANISOU    3  C   LEU A  42     1630   2164   1724   -513   -443    377       C  
-ATOM      4  O   LEU A  42      -4.812  10.441   8.271  1.00 16.43           O  
-ANISOU    4  O   LEU A  42     1544   3124   1575   -476   -234     83       O  
-ATOM      5  CB  LEU A  42      -6.594  10.066   5.641  1.00 14.42           C  
-ANISOU    5  CB  LEU A  42     1533   2331   1615    -38   -169    -43       C  
-ATOM      6  CG  LEU A  42      -7.882   9.861   4.870  1.00 16.47           C  
-ANISOU    6  CG  LEU A  42     1467   3208   1582    307   -132   -445       C  
-ATOM      7  CD1 LEU A  42      -7.952  10.791   3.653  1.00 19.76           C  
-ANISOU    7  CD1 LEU A  42     1696   3634   2177    693   -319   -103       C  
-ATOM      8  CD2 LEU A  42      -7.970   8.419   4.423  1.00 21.37           C  
-ANISOU    8  CD2 LEU A  42     2664   3364   2093   -595   -989   -465       C  
-ATOM      9  H1  LEU A  42      -8.216   9.663   7.596  1.00 27.12           H  
-ATOM     10  H2  LEU A  42      -7.273  10.686   8.018  1.00 27.12           H  
-ATOM     11  H3  LEU A  42      -7.304   9.401   8.697  1.00 27.12           H  
-ATOM     12  HA  LEU A  42      -6.581   8.341   6.846  1.00 20.42           H  
-ATOM     13  HB2 LEU A  42      -6.503  11.014   5.824  1.00 17.31           H  
-ATOM     14  HB3 LEU A  42      -5.857   9.814   5.062  1.00 17.31           H  
-ATOM     15  HG  LEU A  42      -8.639  10.056   5.461  1.00 19.76           H  
-ATOM     16 HD11 LEU A  42      -7.898  11.704   3.944  1.00 29.63           H  
-ATOM     17 HD12 LEU A  42      -8.781  10.651   3.191  1.00 29.63           H  
-ATOM     18 HD13 LEU A  42      -7.220  10.599   3.062  1.00 29.63           H  
-ATOM     19 HD21 LEU A  42      -8.788   8.283   3.940  1.00 32.06           H  
-ATOM     20 HD22 LEU A  42      -7.952   7.844   5.192  1.00 32.06           H  
-ATOM     21 HD23 LEU A  42      -7.225   8.215   3.853  1.00 32.06           H  
-ATOM     22  N   SER A  43      -4.031   8.813   6.991  1.00 16.48           N  
-ANISOU   22  N   SER A  43     1830   1658   2773   -317   -939    397       N  
-ATOM     23  CA  SER A  43      -2.633   9.119   7.222  1.00 15.70           C  
-ANISOU   23  CA  SER A  43     1773   1334   2860    -99   -526    213       C  
-ATOM     24  C   SER A  43      -2.326  10.449   6.544  1.00 13.37           C  
-ANISOU   24  C   SER A  43     1300   1364   2418     92   -369    162       C  
-ATOM     25  O   SER A  43      -3.048  10.929   5.652  1.00 12.46           O  
-ANISOU   25  O   SER A  43     1395   1271   2069    201   -415    -80       O  
-ATOM     26  CB  SER A  43      -1.729   8.019   6.644  1.00 18.18           C  
-ANISOU   26  CB  SER A  43     2399   1518   2990    518  -1191    -53       C  
-ATOM     27  OG  SER A  43      -1.809   8.072   5.255  1.00 16.83           O  
-ANISOU   27  OG  SER A  43     2125   1394   2877    610   -724    -26       O  
-ATOM     28  H   SER A  43      -4.225   8.123   6.516  1.00 19.78           H  
-ATOM     29  HA  SER A  43      -2.473   9.200   8.185  1.00 18.84           H  
-ATOM     30  HB2 SER A  43      -0.812   8.158   6.930  1.00 21.82           H  
-ATOM     31  HB3 SER A  43      -2.019   7.149   6.961  1.00 21.82           H  
-ATOM     32  HG  SER A  43      -1.329   7.491   4.932  1.00 25.25           H  
-ATOM     33  N   ASP A  44      -1.212  11.029   6.951  1.00 15.05           N  
-ANISOU   33  N   ASP A  44     1395   1389   2935     85   -441    113       N  
-ATOM     34  CA  ASP A  44      -0.814  12.312   6.401  1.00 13.97           C  
-ANISOU   34  CA  ASP A  44     1728   1333   2248    -61   -395   -148       C  
-ATOM     35  C   ASP A  44      -0.478  12.119   4.919  1.00 13.08           C  
-ANISOU   35  C   ASP A  44     1287   1304   2379    227   -545   -231       C  
-ATOM     36  O   ASP A  44      -0.730  12.992   4.101  1.00 12.72           O  
-ANISOU   36  O   ASP A  44     1119   1552   2162     58   -184    -37       O  
-ATOM     37  CB  ASP A  44       0.294  13.000   7.193  1.00 16.52           C  
-ANISOU   37  CB  ASP A  44     2059   2009   2210   -310   -847    345       C  
-ATOM     38  CG  ASP A  44      -0.160  13.580   8.532  1.00 23.56           C  
-ANISOU   38  CG  ASP A  44     2954   3156   2841   -661   -674   -879       C  
-ATOM     39  OD1 ASP A  44      -1.380  13.541   8.740  1.00 25.79           O  
-ANISOU   39  OD1 ASP A  44     3282   3917   2602  -1026     24   -926       O  
-ATOM     40  OD2 ASP A  44       0.736  14.012   9.280  1.00 30.03           O  
-ANISOU   40  OD2 ASP A  44     3400   5500   2511  -1216   -687   -738       O  
-ATOM     41  H   ASP A  44      -0.721  10.645   7.543  1.00 18.06           H  
-ATOM     42  HA  ASP A  44      -1.600  12.896   6.442  1.00 16.77           H  
-ATOM     43  HB2 ASP A  44       1.004  12.360   7.356  1.00 19.83           H  
-ATOM     44  HB3 ASP A  44       0.664  13.716   6.653  1.00 19.83           H  
-ATOM     45  N   GLU A  45       0.100  10.944   4.606  1.00 14.19           N  
-ANISOU   45  N   GLU A  45     1292   1357   2744    173   -515   -394       N  
-ATOM     46  CA  GLU A  45       0.379  10.649   3.217  1.00 14.68           C  
-ANISOU   46  CA  GLU A  45     1139   1603   2835    218    -38   -285       C  
-ATOM     47  C   GLU A  45      -0.889  10.535   2.384  1.00 13.23           C  
-ANISOU   47  C   GLU A  45     1291   1393   2341    356     16   -378       C  
-ATOM     48  O   GLU A  45      -0.969  11.056   1.260  1.00 13.60           O  
-ANISOU   48  O   GLU A  45     1402   1621   2144    242    141   -317       O  
-ATOM     49  CB AGLU A  45       1.251   9.378   3.099  0.32 17.55           C  
-ANISOU   49  CB AGLU A  45     1518   1768   3381    561   -353   -359       C  
-ATOM     50  CB BGLU A  45       1.176   9.315   3.162  0.68 18.64           C  
-ANISOU   50  CB BGLU A  45     1624   1733   3725    609   -404   -391       C  
-ATOM     51  CG AGLU A  45       2.733   9.687   3.270  0.32 22.12           C  
-ANISOU   51  CG AGLU A  45     1515   2303   4588    862   -624   -722       C  
-ATOM     52  CG BGLU A  45       2.481   9.337   3.885  0.68 22.98           C  
-ANISOU   52  CG BGLU A  45     2005   2152   4573    623   -974   -198       C  
-ATOM     53  CD AGLU A  45       3.283  10.601   2.197  0.32 24.22           C  
-ANISOU   53  CD AGLU A  45      822   3188   5192    721    478   -856       C  
-ATOM     54  CD BGLU A  45       2.602   9.189   5.371  0.68 24.63           C  
-ANISOU   54  CD BGLU A  45     1880   3125   4355    -20   -859   -632       C  
-ATOM     55  OE1AGLU A  45       3.359  10.202   1.014  0.32 26.48           O  
-ANISOU   55  OE1AGLU A  45     1694   3178   5189    527    429   -783       O  
-ATOM     56  OE1BGLU A  45       3.806   9.109   5.768  0.68 34.43           O  
-ANISOU   56  OE1BGLU A  45     1677   6793   4611   -244   -703    427       O  
-ATOM     57  OE2AGLU A  45       3.672  11.747   2.509  0.32 37.15           O  
-ANISOU   57  OE2AGLU A  45     4226   4450   5439  -1644   2631  -1597       O  
-ATOM     58  OE2BGLU A  45       1.631   9.146   6.155  0.68 25.44           O  
-ANISOU   58  OE2BGLU A  45     1485   2812   5368    483   -697   1865       O  
-ATOM     59  H   GLU A  45       0.299  10.377   5.221  1.00 17.03           H  
-ATOM     60  HA  GLU A  45       0.900  11.397   2.858  1.00 17.61           H  
-ATOM     61  HB2AGLU A  45       0.978   8.739   3.775  0.32 21.06           H  
-ATOM     62  HB2BGLU A  45       0.626   8.611   3.538  0.68 22.37           H  
-ATOM     63  HB3AGLU A  45       1.108   8.972   2.229  0.32 21.06           H  
-ATOM     64  HB3BGLU A  45       1.342   9.093   2.232  0.68 22.37           H  
-ATOM     65  HG2AGLU A  45       2.869  10.102   4.136  0.32 26.55           H  
-ATOM     66  HG2BGLU A  45       3.024   8.635   3.493  0.68 27.57           H  
-ATOM     67  HG3AGLU A  45       3.231   8.855   3.260  0.32 26.55           H  
-ATOM     68  HG3BGLU A  45       2.908  10.177   3.656  0.68 27.57           H  
-ATOM     69  N   ASP A  46      -1.896   9.799   2.874  1.00 12.11           N  
-ANISOU   69  N   ASP A  46     1279   1243   2082    341   -211   -296       N  
-ATOM     70  CA  ASP A  46      -3.141   9.714   2.166  1.00 10.88           C  
-ANISOU   70  CA  ASP A  46     1305   1239   1589    298   -223   -329       C  
-ATOM     71  C   ASP A  46      -3.813  11.069   2.039  1.00 11.05           C  
-ANISOU   71  C   ASP A  46     1186   1186   1827     75   -105   -300       C  
-ATOM     72  O   ASP A  46      -4.427  11.338   1.008  1.00 11.12           O  
-ANISOU   72  O   ASP A  46     1198   1316   1710    152   -117   -235       O  
-ATOM     73  CB  ASP A  46      -4.089   8.712   2.784  1.00 13.77           C  
-ANISOU   73  CB  ASP A  46     1616   1329   2287    -18   -161   -389       C  
-ATOM     74  CG  ASP A  46      -3.756   7.247   2.650  1.00 17.09           C  
-ANISOU   74  CG  ASP A  46     1975   1462   3057    -57   -621   -183       C  
-ATOM     75  OD1 ASP A  46      -2.756   6.956   1.954  1.00 17.71           O  
-ANISOU   75  OD1 ASP A  46     2411   1369   2951    249   -446   -571       O  
-ATOM     76  OD2 ASP A  46      -4.457   6.356   3.206  1.00 18.74           O  
-ANISOU   76  OD2 ASP A  46     2465   1417   3238    129   -493    278       O  
-ATOM     77  H   ASP A  46      -1.796   9.377   3.616  1.00 14.54           H  
-ATOM     78  HA  ASP A  46      -2.939   9.403   1.258  1.00 13.06           H  
-ATOM     79  HB2 ASP A  46      -4.160   8.914   3.730  1.00 16.52           H  
-ATOM     80  HB3 ASP A  46      -4.966   8.853   2.395  1.00 16.52           H  
-ATOM     81  N   PHE A  47      -3.781  11.874   3.069  1.00 10.47           N  
-ANISOU   81  N   PHE A  47     1192   1109   1676    302   -163   -203       N  
-ATOM     82  CA  PHE A  47      -4.405  13.193   2.985  1.00 10.68           C  
-ANISOU   82  CA  PHE A  47     1221   1232   1606    148    -25   -292       C  
-ATOM     83  C   PHE A  47      -3.816  14.004   1.865  1.00  9.99           C  
-ANISOU   83  C   PHE A  47     1176   1089   1530    152     16   -341       C  
-ATOM     84  O   PHE A  47      -4.518  14.627   1.083  1.00 10.21           O  
-ANISOU   84  O   PHE A  47     1218   1230   1430    224    -26   -160       O  
-ATOM     85  CB  PHE A  47      -4.194  13.907   4.356  1.00 10.38           C  
-ANISOU   85  CB  PHE A  47     1316   1266   1362    160    -59   -191       C  
-ATOM     86  CG  PHE A  47      -4.893  15.269   4.429  1.00  9.06           C  
-ANISOU   86  CG  PHE A  47     1185    991   1265    104     32    -69       C  
-ATOM     87  CD1 PHE A  47      -4.378  16.375   3.845  1.00  9.66           C  
-ANISOU   87  CD1 PHE A  47      984   1352   1333    114    128    -24       C  
-ATOM     88  CD2 PHE A  47      -6.105  15.353   5.092  1.00  9.96           C  
-ANISOU   88  CD2 PHE A  47     1196   1108   1481    -21     56     16       C  
-ATOM     89  CE1 PHE A  47      -5.007  17.581   3.856  1.00 11.14           C  
-ANISOU   89  CE1 PHE A  47     1523    929   1782     33    191   -210       C  
-ATOM     90  CE2 PHE A  47      -6.762  16.537   5.120  1.00 11.60           C  
-ANISOU   90  CE2 PHE A  47     1407   1263   1737    193    355   -166       C  
-ATOM     91  CZ  PHE A  47      -6.244  17.653   4.497  1.00 11.82           C  
-ANISOU   91  CZ  PHE A  47     1459   1052   1980    199    207   -135       C  
-ATOM     92  H   PHE A  47      -3.393  11.628   3.796  1.00 12.56           H  
-ATOM     93  HA  PHE A  47      -5.366  13.082   2.827  1.00 12.82           H  
-ATOM     94  HB2 PHE A  47      -4.534  13.339   5.064  1.00 12.45           H  
-ATOM     95  HB3 PHE A  47      -3.244  14.031   4.505  1.00 12.45           H  
-ATOM     96  HD1 PHE A  47      -3.556  16.308   3.416  1.00 11.59           H  
-ATOM     97  HD2 PHE A  47      -6.464  14.606   5.512  1.00 11.96           H  
-ATOM     98  HE1 PHE A  47      -4.627  18.328   3.453  1.00 13.37           H  
-ATOM     99  HE2 PHE A  47      -7.575  16.599   5.568  1.00 13.92           H  
-ATOM    100  HZ  PHE A  47      -6.719  18.453   4.503  1.00 14.18           H  
-ATOM    101  N   LYS A  48      -2.443  14.021   1.810  1.00 11.01           N  
-ANISOU  101  N   LYS A  48     1071   1214   1899    144     -2   -219       N  
-ATOM    102  CA  LYS A  48      -1.810  14.768   0.755  1.00 11.52           C  
-ANISOU  102  CA  LYS A  48     1216   1187   1975    164     20   -376       C  
-ATOM    103  C   LYS A  48      -2.187  14.234  -0.636  1.00 12.18           C  
-ANISOU  103  C   LYS A  48     1159   1342   2128     26    179   -259       C  
-ATOM    104  O   LYS A  48      -2.343  15.008  -1.562  1.00 13.18           O  
-ANISOU  104  O   LYS A  48     1609   1632   1769    139    187   -307       O  
-ATOM    105  CB  LYS A  48      -0.294  14.743   0.906  1.00 16.55           C  
-ANISOU  105  CB  LYS A  48     1325   2425   2539   -177    136   -568       C  
-ATOM    106  CG  LYS A  48       0.503  15.489  -0.165  1.00 18.60           C  
-ANISOU  106  CG  LYS A  48     1658   2749   2659   -491    -47   -240       C  
-ATOM    107  CD  LYS A  48       2.005  15.460   0.014  1.00 28.97           C  
-ANISOU  107  CD  LYS A  48     1553   3467   5986   -691    572  -1112       C  
-ATOM    108  CE  LYS A  48       2.641  15.546  -1.374  1.00 42.35           C  
-ANISOU  108  CE  LYS A  48     3407   4894   7792  -1097   2707     81       C  
-ATOM    109  NZ  LYS A  48       4.124  15.435  -1.322  1.00 60.82           N  
-ANISOU  109  NZ  LYS A  48     3511   7063  12535    278   3946   1307       N  
-ATOM    110  H   LYS A  48      -1.973  13.597   2.392  1.00 13.22           H  
-ATOM    111  HA  LYS A  48      -2.109  15.699   0.816  1.00 13.83           H  
-ATOM    112  HB2 LYS A  48      -0.069  15.122   1.771  1.00 19.86           H  
-ATOM    113  HB3 LYS A  48      -0.004  13.818   0.911  1.00 19.86           H  
-ATOM    114  HG2 LYS A  48       0.289  15.105  -1.030  1.00 22.32           H  
-ATOM    115  HG3 LYS A  48       0.212  16.414  -0.176  1.00 22.32           H  
-ATOM    116  HD2 LYS A  48       2.291  16.209   0.560  1.00 34.76           H  
-ATOM    117  HD3 LYS A  48       2.274  14.639   0.454  1.00 34.76           H  
-ATOM    118  HE2 LYS A  48       2.287  14.835  -1.930  1.00 50.82           H  
-ATOM    119  HE3 LYS A  48       2.399  16.392  -1.783  1.00 50.82           H  
-ATOM    120  HZ1 LYS A  48       4.452  15.449  -2.150  1.00 91.23           H  
-ATOM    121  HZ2 LYS A  48       4.351  14.671  -0.926  1.00 91.23           H  
-ATOM    122  HZ3 LYS A  48       4.457  16.119  -0.860  1.00 91.23           H  
-ATOM    123  N   ALA A  49      -2.299  12.934  -0.784  1.00 11.63           N  
-ANISOU  123  N   ALA A  49     1182   1336   1902    165     70   -489       N  
-ATOM    124  CA  ALA A  49      -2.705  12.344  -2.049  1.00 12.53           C  
-ANISOU  124  CA  ALA A  49     1367   1561   1831    235    258   -435       C  
-ATOM    125  C   ALA A  49      -4.124  12.789  -2.416  1.00 12.02           C  
-ANISOU  125  C   ALA A  49     1309   1523   1734    -98    213   -405       C  
-ATOM    126  O   ALA A  49      -4.398  13.175  -3.567  1.00 12.87           O  
-ANISOU  126  O   ALA A  49     1754   1436   1698    -39    -15   -130       O  
-ATOM    127  CB  ALA A  49      -2.644  10.832  -1.966  1.00 14.66           C  
-ANISOU  127  CB  ALA A  49     1590   1625   2353    327      1   -794       C  
-ATOM    128  H   ALA A  49      -2.128  12.420  -0.116  1.00 13.96           H  
-ATOM    129  HA  ALA A  49      -2.090  12.646  -2.749  1.00 15.03           H  
-ATOM    130  HB1 ALA A  49      -1.751  10.560  -1.742  1.00 21.98           H  
-ATOM    131  HB2 ALA A  49      -2.890  10.455  -2.814  1.00 21.98           H  
-ATOM    132  HB3 ALA A  49      -3.251  10.524  -1.290  1.00 21.98           H  
-ATOM    133  N   VAL A  50      -5.037  12.699  -1.455  1.00 11.41           N  
-ANISOU  133  N   VAL A  50     1156   1375   1806     14    141   -405       N  
-ATOM    134  CA  VAL A  50      -6.464  13.034  -1.752  1.00 10.98           C  
-ANISOU  134  CA  VAL A  50     1212   1545   1415    101    -63   -341       C  
-ATOM    135  C   VAL A  50      -6.650  14.522  -2.043  1.00 11.31           C  
-ANISOU  135  C   VAL A  50     1205   1411   1682     60    -22   -314       C  
-ATOM    136  O   VAL A  50      -7.310  14.909  -3.025  1.00 13.19           O  
-ANISOU  136  O   VAL A  50     1591   1816   1603    245   -246   -317       O  
-ATOM    137  CB  VAL A  50      -7.374  12.556  -0.622  1.00 10.98           C  
-ANISOU  137  CB  VAL A  50     1188   1320   1664    -60    -67   -294       C  
-ATOM    138  CG1 VAL A  50      -8.787  13.095  -0.797  1.00 12.38           C  
-ANISOU  138  CG1 VAL A  50     1141   1710   1854     -6    -51   -316       C  
-ATOM    139  CG2 VAL A  50      -7.406  11.011  -0.553  1.00 12.33           C  
-ANISOU  139  CG2 VAL A  50     1343   1503   1841    -36     -7   -257       C  
-ATOM    140  H   VAL A  50      -4.808  12.448  -0.664  1.00 13.70           H  
-ATOM    141  HA  VAL A  50      -6.719  12.543  -2.561  1.00 13.17           H  
-ATOM    142  HB  VAL A  50      -7.017  12.895   0.225  1.00 13.18           H  
-ATOM    143 HG11 VAL A  50      -9.339  12.786  -0.074  1.00 18.57           H  
-ATOM    144 HG12 VAL A  50      -9.148  12.783  -1.630  1.00 18.57           H  
-ATOM    145 HG13 VAL A  50      -8.766  14.054  -0.797  1.00 18.57           H  
-ATOM    146 HG21 VAL A  50      -6.513  10.677  -0.441  1.00 18.50           H  
-ATOM    147 HG22 VAL A  50      -7.779  10.662  -1.366  1.00 18.50           H  
-ATOM    148 HG23 VAL A  50      -7.946  10.735   0.191  1.00 18.50           H  
-ATOM    149  N   PHE A  51      -6.049  15.385  -1.223  1.00 10.46           N  
-ANISOU  149  N   PHE A  51      997   1452   1526     85     69   -209       N  
-ATOM    150  CA  PHE A  51      -6.345  16.806  -1.316  1.00 11.37           C  
-ANISOU  150  CA  PHE A  51     1317   1400   1600    229    100   -253       C  
-ATOM    151  C   PHE A  51      -5.283  17.627  -2.045  1.00 12.04           C  
-ANISOU  151  C   PHE A  51     1356   1544   1674     94     43    -38       C  
-ATOM    152  O   PHE A  51      -5.519  18.825  -2.256  1.00 13.30           O  
-ANISOU  152  O   PHE A  51     1494   1848   1710    379    159    222       O  
-ATOM    153  CB  PHE A  51      -6.535  17.397   0.137  1.00 10.44           C  
-ANISOU  153  CB  PHE A  51     1416   1200   1350    313     -8    -91       C  
-ATOM    154  CG  PHE A  51      -7.796  16.781   0.760  1.00 10.73           C  
-ANISOU  154  CG  PHE A  51     1122   1584   1370    421      0   -110       C  
-ATOM    155  CD1 PHE A  51      -9.033  17.184   0.302  1.00 11.39           C  
-ANISOU  155  CD1 PHE A  51     1289   1350   1689    259    -58   -202       C  
-ATOM    156  CD2 PHE A  51      -7.755  15.829   1.743  1.00 11.23           C  
-ANISOU  156  CD2 PHE A  51     1196   1399   1670    141     85    -74       C  
-ATOM    157  CE1 PHE A  51     -10.197  16.642   0.792  1.00 12.07           C  
-ANISOU  157  CE1 PHE A  51     1155   1356   2073    311    -87   -247       C  
-ATOM    158  CE2 PHE A  51      -8.921  15.248   2.276  1.00 11.64           C  
-ANISOU  158  CE2 PHE A  51     1224   1318   1881    262    104   -150       C  
-ATOM    159  CZ  PHE A  51     -10.154  15.674   1.810  1.00 12.62           C  
-ANISOU  159  CZ  PHE A  51     1150   1584   2062    223    214   -144       C  
-ATOM    160  H   PHE A  51      -5.485  15.101  -0.639  1.00 12.55           H  
-ATOM    161  HA  PHE A  51      -7.192  16.908  -1.798  1.00 13.64           H  
-ATOM    162  HB2 PHE A  51      -5.760  17.189   0.683  1.00 12.53           H  
-ATOM    163  HB3 PHE A  51      -6.625  18.362   0.092  1.00 12.53           H  
-ATOM    164  HD1 PHE A  51      -9.080  17.841  -0.355  1.00 13.67           H  
-ATOM    165  HD2 PHE A  51      -6.928  15.557   2.070  1.00 13.47           H  
-ATOM    166  HE1 PHE A  51     -11.017  16.916   0.448  1.00 14.48           H  
-ATOM    167  HE2 PHE A  51      -8.864  14.590   2.930  1.00 13.97           H  
-ATOM    168  HZ  PHE A  51     -10.940  15.325   2.165  1.00 15.15           H  
-ATOM    169  N   GLY A  52      -4.160  17.020  -2.398  1.00 12.05           N  
-ANISOU  169  N   GLY A  52     1549   1541   1490    253    293    -22       N  
-ATOM    170  CA  GLY A  52      -3.152  17.734  -3.159  1.00 13.16           C  
-ANISOU  170  CA  GLY A  52     1624   1798   1576    184    258    -44       C  
-ATOM    171  C   GLY A  52      -2.336  18.749  -2.441  1.00 13.45           C  
-ANISOU  171  C   GLY A  52     1729   1631   1751    166    751    -38       C  
-ATOM    172  O   GLY A  52      -1.709  19.617  -3.072  1.00 15.73           O  
-ANISOU  172  O   GLY A  52     2172   1921   1885   -104    923    231       O  
-ATOM    173  H   GLY A  52      -4.028  16.200  -2.176  1.00 14.46           H  
-ATOM    174  HA2 GLY A  52      -2.545  17.079  -3.539  1.00 15.79           H  
-ATOM    175  HA3 GLY A  52      -3.595  18.177  -3.899  1.00 15.79           H  
-ATOM    176  N   MET A  53      -2.324  18.667  -1.103  1.00 11.69           N  
-ANISOU  176  N   MET A  53     1502   1297   1641     38    428     88       N  
-ATOM    177  CA  MET A  53      -1.538  19.556  -0.264  1.00 11.76           C  
-ANISOU  177  CA  MET A  53     1346   1415   1709     12    507    101       C  
-ATOM    178  C   MET A  53      -1.479  18.929   1.119  1.00 10.80           C  
-ANISOU  178  C   MET A  53     1181   1187   1735    123    431     39       C  
-ATOM    179  O   MET A  53      -2.277  18.005   1.409  1.00 11.15           O  
-ANISOU  179  O   MET A  53     1313   1267   1656    -11    305     43       O  
-ATOM    180  CB  MET A  53      -2.109  20.972  -0.233  1.00 11.87           C  
-ANISOU  180  CB  MET A  53     1486   1483   1539    122    375    106       C  
-ATOM    181  CG  MET A  53      -3.419  21.070   0.538  1.00 11.04           C  
-ANISOU  181  CG  MET A  53     1132   1344   1721    117    282    199       C  
-ATOM    182  SD  MET A  53      -4.172  22.713   0.458  1.00 13.43           S  
-ANISOU  182  SD  MET A  53     1755   1597   1749    462    508    327       S  
-ATOM    183  CE  MET A  53      -4.809  22.707  -1.193  1.00 22.18           C  
-ANISOU  183  CE  MET A  53     3005   3879   1544   1957    415    581       C  
-ATOM    184  H   MET A  53      -2.803  18.061  -0.725  1.00 14.02           H  
-ATOM    185  HA  MET A  53      -0.627  19.598  -0.625  1.00 14.12           H  
-ATOM    186  HB2 MET A  53      -1.459  21.566   0.174  1.00 14.24           H  
-ATOM    187  HB3 MET A  53      -2.257  21.273  -1.143  1.00 14.24           H  
-ATOM    188  HG2 MET A  53      -4.043  20.420   0.182  1.00 13.25           H  
-ATOM    189  HG3 MET A  53      -3.254  20.844   1.467  1.00 13.25           H  
-ATOM    190  HE1 MET A  53      -5.244  23.544  -1.371  1.00 33.27           H  
-ATOM    191  HE2 MET A  53      -5.442  21.991  -1.289  1.00 33.27           H  
-ATOM    192  HE3 MET A  53      -4.088  22.581  -1.814  1.00 33.27           H  
-ATOM    193  N   THR A  54      -0.583  19.399   1.951  1.00 11.37           N  
-ANISOU  193  N   THR A  54     1064   1194   2064    -14    342    102       N  
-ATOM    194  CA  THR A  54      -0.515  18.886   3.302  1.00 11.16           C  
-ANISOU  194  CA  THR A  54      967   1224   2050     18    108    135       C  
-ATOM    195  C   THR A  54      -1.711  19.353   4.167  1.00 10.61           C  
-ANISOU  195  C   THR A  54      984   1376   1670    -71     19    170       C  
-ATOM    196  O   THR A  54      -2.378  20.346   3.858  1.00 10.26           O  
-ANISOU  196  O   THR A  54     1059   1197   1643     60    105    193       O  
-ATOM    197  CB  THR A  54       0.792  19.274   4.007  1.00 12.09           C  
-ANISOU  197  CB  THR A  54     1018   1341   2237    -55    100    206       C  
-ATOM    198  OG1 THR A  54       0.813  20.708   4.039  1.00 12.97           O  
-ANISOU  198  OG1 THR A  54     1185   1312   2432   -138    -70    -65       O  
-ATOM    199  CG2 THR A  54       2.066  18.800   3.285  1.00 12.71           C  
-ANISOU  199  CG2 THR A  54     1036   1477   2315    141     86    245       C  
-ATOM    200  H   THR A  54      -0.036  20.011   1.694  1.00 13.65           H  
-ATOM    201  HA  THR A  54      -0.548  17.908   3.252  1.00 13.40           H  
-ATOM    202  HB  THR A  54       0.787  18.925   4.923  1.00 14.51           H  
-ATOM    203  HG1 THR A  54       1.494  20.963   4.419  1.00 19.46           H  
-ATOM    204 HG21 THR A  54       2.838  19.071   3.787  1.00 19.06           H  
-ATOM    205 HG22 THR A  54       2.101  19.191   2.409  1.00 19.06           H  
-ATOM    206 HG23 THR A  54       2.053  17.843   3.208  1.00 19.06           H  
-ATOM    207  N   ARG A  55      -1.894  18.683   5.279  1.00 12.21           N  
-ANISOU  207  N   ARG A  55     1125   1464   2052     75    171    430       N  
-ATOM    208  CA  ARG A  55      -2.838  19.161   6.294  1.00 12.16           C  
-ANISOU  208  CA  ARG A  55     1029   1902   1690     51     35    338       C  
-ATOM    209  C   ARG A  55      -2.564  20.589   6.726  1.00 13.13           C  
-ANISOU  209  C   ARG A  55     1384   1652   1954    128   -134    371       C  
-ATOM    210  O   ARG A  55      -3.492  21.364   6.897  1.00 13.08           O  
-ANISOU  210  O   ARG A  55     1478   1965   1526    281    140    359       O  
-ATOM    211  CB  ARG A  55      -2.783  18.306   7.535  1.00 14.52           C  
-ANISOU  211  CB  ARG A  55     1645   1971   1899    119     18    623       C  
-ATOM    212  CG  ARG A  55      -3.222  16.899   7.414  1.00 15.30           C  
-ANISOU  212  CG  ARG A  55     1641   1802   2368    268    212    -95       C  
-ATOM    213  CD  ARG A  55      -3.404  16.378   8.873  1.00 23.96           C  
-ANISOU  213  CD  ARG A  55     3099   2824   3180   -841  -1322   1593       C  
-ATOM    214  NE  ARG A  55      -3.607  14.954   8.600  1.00 19.70           N  
-ANISOU  214  NE  ARG A  55     1829   3095   2562   -378   -343   1251       N  
-ATOM    215  CZ  ARG A  55      -4.843  14.466   8.471  1.00 15.14           C  
-ANISOU  215  CZ  ARG A  55     1734   2531   1486   -395    224    717       C  
-ATOM    216  NH1 ARG A  55      -5.934  15.224   8.609  1.00 16.45           N  
-ANISOU  216  NH1 ARG A  55     1916   2931   1403   -298    140    492       N  
-ATOM    217  NH2 ARG A  55      -4.926  13.186   8.190  1.00 19.85           N  
-ANISOU  217  NH2 ARG A  55     2931   2544   2066   -294    370    658       N  
-ATOM    218  H   ARG A  55      -1.455  17.957   5.415  1.00 14.66           H  
-ATOM    219  HA  ARG A  55      -3.744  19.115   5.924  1.00 14.60           H  
-ATOM    220  HB2 ARG A  55      -1.869  18.306   7.858  1.00 17.42           H  
-ATOM    221  HB3 ARG A  55      -3.328  18.731   8.216  1.00 17.42           H  
-ATOM    222  HG2 ARG A  55      -4.059  16.844   6.927  1.00 18.35           H  
-ATOM    223  HG3 ARG A  55      -2.555  16.373   6.946  1.00 18.35           H  
-ATOM    224  HD2 ARG A  55      -2.614  16.533   9.414  1.00 28.75           H  
-ATOM    225  HD3 ARG A  55      -4.176  16.776   9.305  1.00 28.75           H  
-ATOM    226  HE  ARG A  55      -2.929  14.431   8.523  1.00 23.64           H  
-ATOM    227 HH11 ARG A  55      -6.714  14.876   8.514  1.00 19.74           H  
-ATOM    228 HH12 ARG A  55      -5.855  16.060   8.793  1.00 19.74           H  
-ATOM    229 HH21 ARG A  55      -5.696  12.816   8.091  1.00 23.82           H  
-ATOM    230 HH22 ARG A  55      -4.210  12.717   8.106  1.00 23.82           H  
-ATOM    231  N   SER A  56      -1.281  20.890   6.924  1.00 14.12           N  
-ANISOU  231  N   SER A  56     1280   2027   2058     19   -187    305       N  
-ATOM    232  CA  SER A  56      -0.951  22.229   7.342  1.00 15.49           C  
-ANISOU  232  CA  SER A  56     1477   2173   2236    -77   -474    145       C  
-ATOM    233  C   SER A  56      -1.420  23.252   6.311  1.00 13.79           C  
-ANISOU  233  C   SER A  56     1211   1811   2216    -27    197     14       C  
-ATOM    234  O   SER A  56      -1.889  24.324   6.667  1.00 14.90           O  
-ANISOU  234  O   SER A  56     1715   2086   1860    127   -182   -301       O  
-ATOM    235  CB ASER A  56       0.571  22.309   7.531  0.50 17.74           C  
-ANISOU  235  CB ASER A  56     1648   2419   2673   -334   -456    455       C  
-ATOM    236  CB BSER A  56       0.557  22.369   7.583  0.50 18.13           C  
-ANISOU  236  CB BSER A  56     1752   2435   2703   -378   -607    457       C  
-ATOM    237  OG ASER A  56       0.810  23.598   8.048  0.50 21.38           O  
-ANISOU  237  OG ASER A  56     1784   2251   4087   -349  -1152    524       O  
-ATOM    238  OG BSER A  56       1.327  22.445   6.402  0.50 23.31           O  
-ANISOU  238  OG BSER A  56     1776   3456   3623   -511     24    840       O  
-ATOM    239  H   SER A  56      -0.666  20.301   6.805  1.00 16.95           H  
-ATOM    240  HA  SER A  56      -1.390  22.414   8.198  1.00 18.59           H  
-ATOM    241  HB2ASER A  56       0.876  21.629   8.151  0.50 21.29           H  
-ATOM    242  HB2BSER A  56       0.716  23.168   8.110  0.50 21.76           H  
-ATOM    243  HB3ASER A  56       1.029  22.189   6.685  0.50 21.29           H  
-ATOM    244  HB3BSER A  56       0.861  21.609   8.104  0.50 21.76           H  
-ATOM    245  HG ASER A  56       0.568  24.161   7.503  0.50 32.07           H  
-ATOM    246  HG BSER A  56       1.212  21.767   5.957  0.50 34.96           H  
-ATOM    247  N   ALA A  57      -1.183  22.971   5.033  1.00 12.87           N  
-ANISOU  247  N   ALA A  57     1140   1549   2202   -102    120    -73       N  
-ATOM    248  CA  ALA A  57      -1.605  23.886   3.988  1.00 12.33           C  
-ANISOU  248  CA  ALA A  57     1161   1248   2276   -213    371     24       C  
-ATOM    249  C   ALA A  57      -3.105  24.061   3.975  1.00 10.61           C  
-ANISOU  249  C   ALA A  57     1191   1223   1618    -76    288     99       C  
-ATOM    250  O   ALA A  57      -3.673  25.164   3.848  1.00 10.92           O  
-ANISOU  250  O   ALA A  57     1465   1227   1457    -54    265    -12       O  
-ATOM    251  CB  ALA A  57      -1.084  23.336   2.652  1.00 14.05           C  
-ANISOU  251  CB  ALA A  57     1523   1350   2467     37   1033     93       C  
-ATOM    252  H   ALA A  57      -0.776  22.242   4.825  1.00 15.45           H  
-ATOM    253  HA  ALA A  57      -1.189  24.758   4.150  1.00 14.80           H  
-ATOM    254  HB1 ALA A  57      -0.130  23.238   2.695  1.00 21.08           H  
-ATOM    255  HB2 ALA A  57      -1.311  23.944   1.945  1.00 21.08           H  
-ATOM    256  HB3 ALA A  57      -1.485  22.481   2.479  1.00 21.08           H  
-ATOM    257  N   PHE A  58      -3.776  22.887   4.030  1.00  9.79           N  
-ANISOU  257  N   PHE A  58     1043   1215   1459      5    340     37       N  
-ATOM    258  CA  PHE A  58      -5.252  22.895   3.948  1.00  9.13           C  
-ANISOU  258  CA  PHE A  58     1044   1113   1313     54     84    159       C  
-ATOM    259  C   PHE A  58      -5.890  23.701   5.055  1.00  9.25           C  
-ANISOU  259  C   PHE A  58      985   1245   1284    -48    109    160       C  
-ATOM    260  O   PHE A  58      -6.925  24.356   4.880  1.00  9.85           O  
-ANISOU  260  O   PHE A  58     1071   1258   1412     30    134     67       O  
-ATOM    261  CB  PHE A  58      -5.666  21.411   3.942  1.00 10.06           C  
-ANISOU  261  CB  PHE A  58     1076   1215   1531     -5    234    122       C  
-ATOM    262  CG  PHE A  58      -7.107  21.102   3.609  1.00  9.27           C  
-ANISOU  262  CG  PHE A  58     1040    963   1518    118    -15     40       C  
-ATOM    263  CD1 PHE A  58      -8.105  20.966   4.543  1.00 10.72           C  
-ANISOU  263  CD1 PHE A  58     1153   1108   1813    117    148     78       C  
-ATOM    264  CD2 PHE A  58      -7.464  20.905   2.291  1.00 11.09           C  
-ANISOU  264  CD2 PHE A  58     1255   1272   1686    151    219    -44       C  
-ATOM    265  CE1 PHE A  58      -9.381  20.583   4.185  1.00 10.92           C  
-ANISOU  265  CE1 PHE A  58     1121   1007   2019    164     54     75       C  
-ATOM    266  CE2 PHE A  58      -8.704  20.536   1.877  1.00 12.03           C  
-ANISOU  266  CE2 PHE A  58     1452   1313   1806    184   -294    -97       C  
-ATOM    267  CZ  PHE A  58      -9.678  20.381   2.859  1.00 11.52           C  
-ANISOU  267  CZ  PHE A  58     1238   1060   2081    139    -52    -75       C  
-ATOM    268  H   PHE A  58      -3.349  22.146   4.112  1.00 11.74           H  
-ATOM    269  HA  PHE A  58      -5.511  23.290   3.090  1.00 10.96           H  
-ATOM    270  HB2 PHE A  58      -5.104  20.944   3.304  1.00 12.07           H  
-ATOM    271  HB3 PHE A  58      -5.475  21.042   4.819  1.00 12.07           H  
-ATOM    272  HD1 PHE A  58      -7.916  21.136   5.438  1.00 12.87           H  
-ATOM    273  HD2 PHE A  58      -6.811  21.034   1.641  1.00 13.31           H  
-ATOM    274  HE1 PHE A  58     -10.034  20.463   4.836  1.00 13.10           H  
-ATOM    275  HE2 PHE A  58      -8.894  20.393   0.978  1.00 14.44           H  
-ATOM    276  HZ  PHE A  58     -10.542  20.138   2.615  1.00 13.83           H  
-ATOM    277  N   ALA A  59      -5.244  23.656   6.240  1.00 10.04           N  
-ANISOU  277  N   ALA A  59     1149   1337   1331      0    -13    195       N  
-ATOM    278  CA  ALA A  59      -5.744  24.329   7.395  1.00 10.25           C  
-ANISOU  278  CA  ALA A  59     1247   1431   1215    -10    217    122       C  
-ATOM    279  C   ALA A  59      -5.723  25.861   7.251  1.00 11.01           C  
-ANISOU  279  C   ALA A  59     1270   1585   1328    -62     37    -16       C  
-ATOM    280  O   ALA A  59      -6.357  26.577   8.032  1.00 12.39           O  
-ANISOU  280  O   ALA A  59     1795   1582   1332    -71    201   -168       O  
-ATOM    281  CB  ALA A  59      -4.972  23.872   8.630  1.00 13.23           C  
-ANISOU  281  CB  ALA A  59     1727   1838   1461    116      3     53       C  
-ATOM    282  H   ALA A  59      -4.511  23.211   6.300  1.00 12.05           H  
-ATOM    283  HA  ALA A  59      -6.678  24.057   7.514  1.00 12.30           H  
-ATOM    284  HB1 ALA A  59      -5.005  22.914   8.692  1.00 19.84           H  
-ATOM    285  HB2 ALA A  59      -5.367  24.257   9.416  1.00 19.84           H  
-ATOM    286  HB3 ALA A  59      -4.057  24.156   8.559  1.00 19.84           H  
-ATOM    287  N   ASN A  60      -4.988  26.375   6.256  1.00 10.39           N  
-ANISOU  287  N   ASN A  60     1158   1370   1421   -125      1    -64       N  
-ATOM    288  CA  ASN A  60      -4.994  27.808   5.959  1.00 10.37           C  
-ANISOU  288  CA  ASN A  60     1303   1213   1423    -46     82    -59       C  
-ATOM    289  C   ASN A  60      -6.159  28.264   5.073  1.00 10.26           C  
-ANISOU  289  C   ASN A  60     1287   1208   1404   -162    198    -65       C  
-ATOM    290  O   ASN A  60      -6.373  29.467   4.960  1.00 11.80           O  
-ANISOU  290  O   ASN A  60     1419   1175   1888    -94    -80   -110       O  
-ATOM    291  CB  ASN A  60      -3.666  28.243   5.304  1.00 12.22           C  
-ANISOU  291  CB  ASN A  60     1397   1597   1649   -360    -46     -7       C  
-ATOM    292  CG  ASN A  60      -2.454  28.172   6.214  1.00 13.56           C  
-ANISOU  292  CG  ASN A  60     1490   2031   1632   -382    -57    491       C  
-ATOM    293  OD1 ASN A  60      -2.585  28.077   7.426  1.00 15.90           O  
-ANISOU  293  OD1 ASN A  60     1960   2319   1763   -584   -318     34       O  
-ATOM    294  ND2 ASN A  60      -1.230  28.311   5.673  1.00 18.68           N  
-ANISOU  294  ND2 ASN A  60     1714   3606   1779   -654   -222   -148       N  
-ATOM    295  H   ASN A  60      -4.501  25.850   5.781  1.00 12.47           H  
-ATOM    296  HA  ASN A  60      -5.071  28.284   6.812  1.00 12.44           H  
-ATOM    297  HB2 ASN A  60      -3.504  27.681   4.531  1.00 14.66           H  
-ATOM    298  HB3 ASN A  60      -3.761  29.155   4.989  1.00 14.66           H  
-ATOM    299 HD21 ASN A  60      -0.536  28.333   6.180  1.00 22.42           H  
-ATOM    300 HD22 ASN A  60      -1.142  28.377   4.820  1.00 22.42           H  
-ATOM    301  N   LEU A  61      -6.887  27.345   4.495  1.00  9.60           N  
-ANISOU  301  N   LEU A  61     1116   1023   1510     92     99     16       N  
-ATOM    302  CA  LEU A  61      -8.007  27.710   3.663  1.00  9.74           C  
-ANISOU  302  CA  LEU A  61     1120   1127   1454    -90     74    153       C  
-ATOM    303  C   LEU A  61      -9.164  28.163   4.527  1.00  9.32           C  
-ANISOU  303  C   LEU A  61     1153   1143   1247    -84     63      8       C  
-ATOM    304  O   LEU A  61      -9.261  27.805   5.720  1.00  9.59           O  
-ANISOU  304  O   LEU A  61     1189   1218   1237    -36     45    -46       O  
-ATOM    305  CB  LEU A  61      -8.413  26.529   2.780  1.00  9.79           C  
-ANISOU  305  CB  LEU A  61     1199   1110   1411     60    104     82       C  
-ATOM    306  CG  LEU A  61      -7.357  25.989   1.846  1.00 10.35           C  
-ANISOU  306  CG  LEU A  61     1164   1396   1372     47    111    -70       C  
-ATOM    307  CD1 LEU A  61      -7.851  24.720   1.202  1.00 12.71           C  
-ANISOU  307  CD1 LEU A  61     1557   1379   1894     71    280   -278       C  
-ATOM    308  CD2 LEU A  61      -6.996  27.006   0.785  1.00 12.89           C  
-ANISOU  308  CD2 LEU A  61     1643   1696   1558    -42    420    308       C  
-ATOM    309  H   LEU A  61      -6.696  26.515   4.612  1.00 11.53           H  
-ATOM    310  HA  LEU A  61      -7.737  28.454   3.086  1.00 11.69           H  
-ATOM    311  HB2 LEU A  61      -8.704  25.806   3.358  1.00 11.75           H  
-ATOM    312  HB3 LEU A  61      -9.178  26.799   2.248  1.00 11.75           H  
-ATOM    313  HG  LEU A  61      -6.554  25.782   2.368  1.00 12.42           H  
-ATOM    314 HD11 LEU A  61      -7.178  24.381   0.607  1.00 19.07           H  
-ATOM    315 HD12 LEU A  61      -8.652  24.904   0.707  1.00 19.07           H  
-ATOM    316 HD13 LEU A  61      -8.036  24.067   1.881  1.00 19.07           H  
-ATOM    317 HD21 LEU A  61      -6.323  26.640   0.207  1.00 19.34           H  
-ATOM    318 HD22 LEU A  61      -6.659  27.801   1.206  1.00 19.34           H  
-ATOM    319 HD23 LEU A  61      -7.777  27.223   0.271  1.00 19.34           H  
-ATOM    320  N   PRO A  62     -10.115  28.916   3.990  1.00  9.74           N  
-ANISOU  320  N   PRO A  62     1322   1080   1300     19    143     29       N  
-ATOM    321  CA  PRO A  62     -11.336  29.283   4.776  1.00 10.34           C  
-ANISOU  321  CA  PRO A  62     1318   1057   1553     61     12    -51       C  
-ATOM    322  C   PRO A  62     -12.003  28.053   5.327  1.00  9.20           C  
-ANISOU  322  C   PRO A  62     1122   1027   1346     28      0    -71       C  
-ATOM    323  O   PRO A  62     -12.008  26.973   4.692  1.00  9.21           O  
-ANISOU  323  O   PRO A  62     1202    996   1302     58     66    -72       O  
-ATOM    324  CB  PRO A  62     -12.232  30.000   3.749  1.00 11.24           C  
-ANISOU  324  CB  PRO A  62     1419   1141   1710    144   -166     83       C  
-ATOM    325  CG  PRO A  62     -11.268  30.542   2.728  1.00 12.26           C  
-ANISOU  325  CG  PRO A  62     1655   1333   1669    107   -169     53       C  
-ATOM    326  CD  PRO A  62     -10.183  29.493   2.629  1.00 11.33           C  
-ANISOU  326  CD  PRO A  62     1815   1061   1430     35     77     81       C  
-ATOM    327  HA  PRO A  62     -11.099  29.895   5.504  1.00 12.41           H  
-ATOM    328  HB2 PRO A  62     -12.855  29.379   3.340  1.00 13.49           H  
-ATOM    329  HB3 PRO A  62     -12.732  30.718   4.168  1.00 13.49           H  
-ATOM    330  HG2 PRO A  62     -11.707  30.666   1.872  1.00 14.71           H  
-ATOM    331  HG3 PRO A  62     -10.901  31.392   3.018  1.00 14.71           H  
-ATOM    332  HD2 PRO A  62     -10.415  28.815   1.976  1.00 13.60           H  
-ATOM    333  HD3 PRO A  62      -9.335  29.894   2.380  1.00 13.60           H  
-ATOM    334  N   LEU A  63     -12.592  28.155   6.489  1.00  9.50           N  
-ANISOU  334  N   LEU A  63     1233   1016   1360      7     23   -171       N  
-ATOM    335  CA  LEU A  63     -13.206  26.991   7.099  1.00  9.47           C  
-ANISOU  335  CA  LEU A  63     1162   1123   1311     39     33   -145       C  
-ATOM    336  C   LEU A  63     -14.300  26.401   6.233  1.00  8.79           C  
-ANISOU  336  C   LEU A  63     1197    925   1217     94      5   -109       C  
-ATOM    337  O   LEU A  63     -14.426  25.176   6.137  1.00  9.47           O  
-ANISOU  337  O   LEU A  63     1129   1183   1288     63     27    -83       O  
-ATOM    338  CB  LEU A  63     -13.751  27.296   8.492  1.00 10.54           C  
-ANISOU  338  CB  LEU A  63     1224   1403   1379   -116    188   -245       C  
-ATOM    339  CG  LEU A  63     -12.724  27.848   9.475  1.00 12.34           C  
-ANISOU  339  CG  LEU A  63     1553   1831   1304   -257     87   -227       C  
-ATOM    340  CD1 LEU A  63     -13.275  27.925  10.892  1.00 13.08           C  
-ANISOU  340  CD1 LEU A  63     1836   1835   1300    -57    243   -254       C  
-ATOM    341  CD2 LEU A  63     -11.427  27.034   9.480  1.00 16.11           C  
-ANISOU  341  CD2 LEU A  63     1718   2739   1664    392   -125   -155       C  
-ATOM    342  H   LEU A  63     -12.616  28.914   6.892  1.00 11.40           H  
-ATOM    343  HA  LEU A  63     -12.509  26.308   7.199  1.00 11.36           H  
-ATOM    344  HB2 LEU A  63     -14.473  27.938   8.406  1.00 12.65           H  
-ATOM    345  HB3 LEU A  63     -14.126  26.482   8.862  1.00 12.65           H  
-ATOM    346  HG  LEU A  63     -12.502  28.760   9.192  1.00 14.81           H  
-ATOM    347 HD11 LEU A  63     -12.602  28.276  11.478  1.00 19.63           H  
-ATOM    348 HD12 LEU A  63     -13.529  27.047  11.184  1.00 19.63           H  
-ATOM    349 HD13 LEU A  63     -14.043  28.502  10.905  1.00 19.63           H  
-ATOM    350 HD21 LEU A  63     -11.074  26.989   8.588  1.00 24.16           H  
-ATOM    351 HD22 LEU A  63     -11.607  26.147   9.799  1.00 24.16           H  
-ATOM    352 HD23 LEU A  63     -10.786  27.457  10.056  1.00 24.16           H  
-ATOM    353  N   TRP A  64     -15.143  27.213   5.632  1.00  9.45           N  
-ANISOU  353  N   TRP A  64     1157   1017   1415    281     19   -170       N  
-ATOM    354  CA  TRP A  64     -16.208  26.687   4.791  1.00 10.50           C  
-ANISOU  354  CA  TRP A  64     1251   1174   1565    337   -234   -281       C  
-ATOM    355  C   TRP A  64     -15.626  25.944   3.609  1.00 10.21           C  
-ANISOU  355  C   TRP A  64     1136   1250   1493    300   -270   -203       C  
-ATOM    356  O   TRP A  64     -16.223  24.978   3.104  1.00 11.74           O  
-ANISOU  356  O   TRP A  64     1237   1384   1841    263   -192   -567       O  
-ATOM    357  CB ATRP A  64     -17.203  27.740   4.298  0.50 10.00           C  
-ANISOU  357  CB ATRP A  64      758   1344   1697    216    177   -292       C  
-ATOM    358  CB BTRP A  64     -17.069  27.881   4.303  0.50 12.24           C  
-ANISOU  358  CB BTRP A  64     1423   1068   2159    304   -501   -381       C  
-ATOM    359  CG ATRP A  64     -16.495  28.722   3.432  0.50 10.54           C  
-ANISOU  359  CG ATRP A  64     1228    877   1902    267     66    -52       C  
-ATOM    360  CG BTRP A  64     -18.028  28.187   5.428  0.50 15.02           C  
-ANISOU  360  CG BTRP A  64     1235   1675   2798    614   -420   -576       C  
-ATOM    361  CD1ATRP A  64     -15.961  29.930   3.767  0.50 12.24           C  
-ANISOU  361  CD1ATRP A  64     1351   1154   2145    198   -288    -85       C  
-ATOM    362  CD1BTRP A  64     -17.804  29.051   6.459  0.50 19.11           C  
-ANISOU  362  CD1BTRP A  64     1224   3192   2846    464   -376  -1160       C  
-ATOM    363  CD2ATRP A  64     -16.261  28.553   2.031  0.50 10.15           C  
-ANISOU  363  CD2ATRP A  64      903   1134   1820    286   -114    184       C  
-ATOM    364  CD2BTRP A  64     -19.325  27.637   5.647  0.50 16.49           C  
-ANISOU  364  CD2BTRP A  64     1252   1686   3327    648   -190   -651       C  
-ATOM    365  NE1ATRP A  64     -15.392  30.575   2.723  0.50 13.40           N  
-ANISOU  365  NE1ATRP A  64     1472   1382   2237   -404  -1261    843       N  
-ATOM    366  NE1BTRP A  64     -18.873  29.082   7.298  0.50 20.84           N  
-ANISOU  366  NE1BTRP A  64     1764   3141   3013    204     35  -1154       N  
-ATOM    367  CE2ATRP A  64     -15.569  29.707   1.620  0.50 10.95           C  
-ANISOU  367  CE2ATRP A  64      625   1415   2123     44   -219    509       C  
-ATOM    368  CE2BTRP A  64     -19.833  28.219   6.824  0.50 20.54           C  
-ANISOU  368  CE2BTRP A  64     2323   2747   2733   -406    172   -581       C  
-ATOM    369  CE3ATRP A  64     -16.576  27.519   1.130  0.50  9.52           C  
-ANISOU  369  CE3ATRP A  64      884   1031   1703    323   -218    281       C  
-ATOM    370  CE3BTRP A  64     -20.111  26.717   4.955  0.50 14.93           C  
-ANISOU  370  CE3BTRP A  64     1620   1916   2135     92   -414    259       C  
-ATOM    371  CZ2ATRP A  64     -15.175  29.851   0.272  0.50 12.61           C  
-ANISOU  371  CZ2ATRP A  64      798   1673   2320    393    -54    593       C  
-ATOM    372  CZ2BTRP A  64     -21.095  27.896   7.319  0.50 21.90           C  
-ANISOU  372  CZ2BTRP A  64     2083   2571   3666     14    508  -1130       C  
-ATOM    373  CZ3ATRP A  64     -16.177  27.684  -0.188  0.50 11.77           C  
-ANISOU  373  CZ3ATRP A  64      935   1857   1678    315   -182    419       C  
-ATOM    374  CZ3BTRP A  64     -21.357  26.393   5.442  0.50 18.44           C  
-ANISOU  374  CZ3BTRP A  64     1860   2256   2890    -15    -22   -211       C  
-ATOM    375  CH2ATRP A  64     -15.491  28.839  -0.591  0.50 12.90           C  
-ANISOU  375  CH2ATRP A  64     1109   1921   1870    340   -155    626       C  
-ATOM    376  CH2BTRP A  64     -21.840  26.983   6.613  0.50 21.77           C  
-ANISOU  376  CH2BTRP A  64     2157   2201   3914   -136    552   -904       C  
-ATOM    377  H   TRP A  64     -15.064  28.063   5.738  1.00 11.34           H  
-ATOM    378  HA  TRP A  64     -16.710  26.038   5.327  1.00 12.60           H  
-ATOM    379  HB2ATRP A  64     -17.914  27.311   3.796  0.50 12.00           H  
-ATOM    380  HB2BTRP A  64     -16.509  28.650   4.114  0.50 14.69           H  
-ATOM    381  HB3ATRP A  64     -17.600  28.198   5.056  0.50 12.00           H  
-ATOM    382  HB3BTRP A  64     -17.555  27.643   3.498  0.50 14.69           H  
-ATOM    383  HD1ATRP A  64     -15.985  30.277   4.629  0.50 14.69           H  
-ATOM    384  HD1BTRP A  64     -17.027  29.549   6.573  0.50 22.94           H  
-ATOM    385  HE1ATRP A  64     -15.007  31.344   2.728  0.50 16.08           H  
-ATOM    386  HE1BTRP A  64     -18.939  29.562   8.009  0.50 25.01           H  
-ATOM    387  HE3ATRP A  64     -17.008  26.808   1.338  0.50 11.42           H  
-ATOM    388  HE3BTRP A  64     -19.794  26.323   4.170  0.50 17.92           H  
-ATOM    389  HZ2ATRP A  64     -14.704  30.687   0.053  0.50 15.13           H  
-ATOM    390  HZ2BTRP A  64     -21.376  28.311   8.114  0.50 26.28           H  
-ATOM    391  HZ3ATRP A  64     -16.321  27.149  -0.891  0.50 14.09           H  
-ATOM    392  HZ3BTRP A  64     -21.922  25.805   5.041  0.50 22.13           H  
-ATOM    393  HH2ATRP A  64     -15.193  29.066  -1.491  0.50 15.48           H  
-ATOM    394  HH2BTRP A  64     -22.669  26.795   6.981  0.50 26.12           H  
-ATOM    395  N   LYS A  65     -14.485  26.386   3.133  1.00  9.91           N  
-ANISOU  395  N   LYS A  65     1257   1031   1478    421   -278   -192       N  
-ATOM    396  CA  LYS A  65     -13.841  25.745   1.965  1.00 10.39           C  
-ANISOU  396  CA  LYS A  65     1422   1317   1207    397   -194    -36       C  
-ATOM    397  C   LYS A  65     -13.236  24.415   2.342  1.00  9.37           C  
-ANISOU  397  C   LYS A  65     1192   1070   1300    327    -54   -219       C  
-ATOM    398  O   LYS A  65     -13.320  23.453   1.598  1.00 10.28           O  
-ANISOU  398  O   LYS A  65     1259   1231   1415    230   -144   -317       O  
-ATOM    399  CB  LYS A  65     -12.803  26.650   1.350  1.00 12.15           C  
-ANISOU  399  CB  LYS A  65     2038   1167   1409    603     41     -6       C  
-ATOM    400  CG  LYS A  65     -12.317  26.139   0.009  1.00 17.32           C  
-ANISOU  400  CG  LYS A  65     3271   1407   1904   -199    788   -204       C  
-ATOM    401  CD  LYS A  65     -11.808  27.209  -0.899  1.00 17.24           C  
-ANISOU  401  CD  LYS A  65     2257   2202   2091   -137    403    238       C  
-ATOM    402  CE  LYS A  65     -11.755  26.741  -2.342  1.00 16.79           C  
-ANISOU  402  CE  LYS A  65     1676   2818   1886    351    176    450       C  
-ATOM    403  NZ  LYS A  65     -11.214  27.823  -3.173  1.00 19.16           N  
-ANISOU  403  NZ  LYS A  65     1601   3338   2339    124    118   1032       N  
-ATOM    404  H   LYS A  65     -14.104  27.061   3.507  1.00 11.89           H  
-ATOM    405  HA  LYS A  65     -14.534  25.581   1.292  1.00 12.46           H  
-ATOM    406  HB2 LYS A  65     -13.181  27.536   1.235  1.00 14.58           H  
-ATOM    407  HB3 LYS A  65     -12.048  26.725   1.954  1.00 14.58           H  
-ATOM    408  HG2 LYS A  65     -11.609  25.493   0.159  1.00 20.79           H  
-ATOM    409  HG3 LYS A  65     -13.048  25.677  -0.432  1.00 20.79           H  
-ATOM    410  HD2 LYS A  65     -12.385  27.985  -0.835  1.00 20.69           H  
-ATOM    411  HD3 LYS A  65     -10.919  27.473  -0.615  1.00 20.69           H  
-ATOM    412  HE2 LYS A  65     -11.190  25.956  -2.414  1.00 20.15           H  
-ATOM    413  HE3 LYS A  65     -12.646  26.506  -2.646  1.00 20.15           H  
-ATOM    414  HZ1 LYS A  65     -11.185  27.558  -4.022  1.00 28.73           H  
-ATOM    415  HZ2 LYS A  65     -10.393  28.026  -2.897  1.00 28.73           H  
-ATOM    416  HZ3 LYS A  65     -11.737  28.540  -3.103  1.00 28.73           H  
-ATOM    417  N   GLN A  66     -12.615  24.338   3.537  1.00  9.21           N  
-ANISOU  417  N   GLN A  66     1172   1004   1324    142   -141    -91       N  
-ATOM    418  CA  GLN A  66     -12.147  23.037   4.030  1.00  8.51           C  
-ANISOU  418  CA  GLN A  66      902    991   1340    236    -36    -89       C  
-ATOM    419  C   GLN A  66     -13.313  22.060   4.108  1.00  9.44           C  
-ANISOU  419  C   GLN A  66      930   1113   1544     73     -3    -66       C  
-ATOM    420  O   GLN A  66     -13.195  20.913   3.666  1.00 10.29           O  
-ANISOU  420  O   GLN A  66     1113    956   1840    203   -153   -254       O  
-ATOM    421  CB  GLN A  66     -11.539  23.190   5.397  1.00  8.91           C  
-ANISOU  421  CB  GLN A  66      988    905   1492     81    -13    -70       C  
-ATOM    422  CG  GLN A  66     -10.267  24.035   5.448  1.00  8.92           C  
-ANISOU  422  CG  GLN A  66     1010   1091   1288    155    -10      0       C  
-ATOM    423  CD  GLN A  66      -9.719  24.140   6.844  1.00 10.08           C  
-ANISOU  423  CD  GLN A  66     1155   1269   1407    222   -131     36       C  
-ATOM    424  OE1 GLN A  66      -9.660  23.152   7.574  1.00 11.52           O  
-ANISOU  424  OE1 GLN A  66     1542   1347   1490    -44   -339     69       O  
-ATOM    425  NE2 GLN A  66      -9.276  25.342   7.220  1.00 10.66           N  
-ANISOU  425  NE2 GLN A  66     1355   1280   1417    148    -75    -95       N  
-ATOM    426  H   GLN A  66     -12.493  25.048   4.007  1.00 11.06           H  
-ATOM    427  HA  GLN A  66     -11.471  22.684   3.415  1.00 10.21           H  
-ATOM    428  HB2 GLN A  66     -12.199  23.590   5.985  1.00 10.69           H  
-ATOM    429  HB3 GLN A  66     -11.336  22.307   5.744  1.00 10.69           H  
-ATOM    430  HG2 GLN A  66      -9.597  23.639   4.870  1.00 10.70           H  
-ATOM    431  HG3 GLN A  66     -10.462  24.925   5.113  1.00 10.70           H  
-ATOM    432 HE21 GLN A  66      -8.932  25.449   8.001  1.00 12.80           H  
-ATOM    433 HE22 GLN A  66      -9.335  26.010   6.681  1.00 12.80           H  
-ATOM    434  N   GLN A  67     -14.454  22.502   4.641  1.00  9.84           N  
-ANISOU  434  N   GLN A  67     1092    951   1698     72    -12   -248       N  
-ATOM    435  CA  GLN A  67     -15.624  21.639   4.734  1.00 11.02           C  
-ANISOU  435  CA  GLN A  67     1153   1201   1832   -100     22   -298       C  
-ATOM    436  C   GLN A  67     -16.060  21.194   3.342  1.00 11.50           C  
-ANISOU  436  C   GLN A  67      977   1255   2139    287   -109   -448       C  
-ATOM    437  O   GLN A  67     -16.327  20.021   3.104  1.00 13.37           O  
-ANISOU  437  O   GLN A  67     1141   1391   2547     67     18   -781       O  
-ATOM    438  CB  GLN A  67     -16.766  22.289   5.513  1.00 11.32           C  
-ANISOU  438  CB  GLN A  67     1136   1338   1829   -113    143   -240       C  
-ATOM    439  CG  GLN A  67     -17.964  21.373   5.639  1.00 12.17           C  
-ANISOU  439  CG  GLN A  67     1260   1527   1838   -129     65    -54       C  
-ATOM    440  CD  GLN A  67     -19.186  22.000   6.291  1.00 13.54           C  
-ANISOU  440  CD  GLN A  67     1319   1648   2180    -49    253    127       C  
-ATOM    441  OE1 GLN A  67     -19.611  23.084   5.886  1.00 14.64           O  
-ANISOU  441  OE1 GLN A  67     1524   1811   2226    193    362    -86       O  
-ATOM    442  NE2 GLN A  67     -19.738  21.339   7.291  1.00 18.34           N  
-ANISOU  442  NE2 GLN A  67     1961   2772   2235    495    679    522       N  
-ATOM    443  H   GLN A  67     -14.500  23.309   4.934  1.00 11.81           H  
-ATOM    444  HA  GLN A  67     -15.355  20.835   5.226  1.00 13.22           H  
-ATOM    445  HB2 GLN A  67     -16.453  22.527   6.399  1.00 13.59           H  
-ATOM    446  HB3 GLN A  67     -17.035  23.105   5.063  1.00 13.59           H  
-ATOM    447  HG2 GLN A  67     -18.211  21.065   4.753  1.00 14.61           H  
-ATOM    448  HG3 GLN A  67     -17.704  20.595   6.156  1.00 14.61           H  
-ATOM    449 HE21 GLN A  67     -20.427  21.662   7.692  1.00 22.01           H  
-ATOM    450 HE22 GLN A  67     -19.409  20.585   7.542  1.00 22.01           H  
-ATOM    451  N   HIS A  68     -16.173  22.129   2.419  1.00 11.54           N  
-ANISOU  451  N   HIS A  68      987   1407   1992    288   -327   -488       N  
-ATOM    452  CA  HIS A  68     -16.575  21.829   1.051  1.00 13.65           C  
-ANISOU  452  CA  HIS A  68     1560   1374   2251    724   -785   -718       C  
-ATOM    453  C   HIS A  68     -15.657  20.826   0.388  1.00 11.36           C  
-ANISOU  453  C   HIS A  68     1363   1325   1628    374   -600   -348       C  
-ATOM    454  O   HIS A  68     -16.107  19.875  -0.232  1.00 12.89           O  
-ANISOU  454  O   HIS A  68     1389   1353   2157    511   -766   -602       O  
-ATOM    455  CB AHIS A  68     -16.497  23.122   0.219  0.50 14.97           C  
-ANISOU  455  CB AHIS A  68     1948   1673   2067   1022  -1107   -614       C  
-ATOM    456  CB BHIS A  68     -16.707  23.133   0.264  0.50 16.44           C  
-ANISOU  456  CB BHIS A  68     2442   1494   2311   1067  -1071   -689       C  
-ATOM    457  CG AHIS A  68     -16.359  23.114  -1.272  0.50 13.66           C  
-ANISOU  457  CG AHIS A  68     1432   1562   2197   1045   -705   -415       C  
-ATOM    458  CG BHIS A  68     -17.493  22.690  -0.942  0.50 12.54           C  
-ANISOU  458  CG BHIS A  68     1069   1816   1880    914   -450   -211       C  
-ATOM    459  ND1AHIS A  68     -15.365  23.469  -2.137  0.50 15.94           N  
-ANISOU  459  ND1AHIS A  68     2235   1424   2396    563   -716   -269       N  
-ATOM    460  ND1BHIS A  68     -17.093  23.010  -2.214  0.50 13.78           N  
-ANISOU  460  ND1BHIS A  68     1672   1535   2030    794     47   -116       N  
-ATOM    461  CD2AHIS A  68     -17.324  22.633  -2.112  0.50 14.48           C  
-ANISOU  461  CD2AHIS A  68     2129   1731   1642    544   -748     77       C  
-ATOM    462  CD2BHIS A  68     -18.570  21.920  -1.103  0.50 12.31           C  
-ANISOU  462  CD2BHIS A  68     1563   1684   1430    630   -174      6       C  
-ATOM    463  CE1AHIS A  68     -15.662  23.286  -3.405  0.50 14.61           C  
-ANISOU  463  CE1AHIS A  68     2053   1287   2209    660   -525   -192       C  
-ATOM    464  CE1BHIS A  68     -17.963  22.488  -3.057  0.50 13.08           C  
-ANISOU  464  CE1BHIS A  68     1673   1828   1468    745   -290    222       C  
-ATOM    465  NE2AHIS A  68     -16.880  22.778  -3.393  0.50 15.16           N  
-ANISOU  465  NE2AHIS A  68     2518   1492   1749    260   -544    -76       N  
-ATOM    466  NE2BHIS A  68     -18.914  21.795  -2.396  0.50 15.49           N  
-ANISOU  466  NE2BHIS A  68     2114   2086   1687    450   -305   -219       N  
-ATOM    467  H   HIS A  68     -16.002  22.945   2.632  1.00 13.85           H  
-ATOM    468  HA  HIS A  68     -17.494  21.489   1.045  1.00 16.37           H  
-ATOM    469  HB2AHIS A  68     -17.296  23.633   0.422  0.50 17.96           H  
-ATOM    470  HB2BHIS A  68     -17.188  23.805   0.772  0.50 19.73           H  
-ATOM    471  HB3AHIS A  68     -15.747  23.631   0.565  0.50 17.96           H  
-ATOM    472  HB3BHIS A  68     -15.839  23.483   0.011  0.50 19.73           H  
-ATOM    473  HD1AHIS A  68     -14.609  23.785  -1.875  0.50 19.12           H  
-ATOM    474  HD1BHIS A  68     -16.397  23.469  -2.425  0.50 16.54           H  
-ATOM    475  HD2AHIS A  68     -18.141  22.270  -1.855  0.50 17.38           H  
-ATOM    476  HD2BHIS A  68     -19.029  21.517  -0.402  0.50 14.77           H  
-ATOM    477  HE1AHIS A  68     -15.132  23.473  -4.146  0.50 17.53           H  
-ATOM    478  HE1BHIS A  68     -17.926  22.585  -3.981  0.50 15.70           H  
-ATOM    479  N   LEU A  69     -14.352  21.051   0.488  1.00 10.74           N  
-ANISOU  479  N   LEU A  69     1380   1100   1599    438   -412   -356       N  
-ATOM    480  CA  LEU A  69     -13.421  20.190  -0.208  1.00 11.10           C  
-ANISOU  480  CA  LEU A  69     1497   1113   1607    479   -336   -308       C  
-ATOM    481  C   LEU A  69     -13.465  18.791   0.349  1.00 10.64           C  
-ANISOU  481  C   LEU A  69     1198   1148   1697    380   -370   -260       C  
-ATOM    482  O   LEU A  69     -13.356  17.799  -0.399  1.00 11.34           O  
-ANISOU  482  O   LEU A  69     1473   1140   1694    359   -356   -380       O  
-ATOM    483  CB  LEU A  69     -11.991  20.784  -0.171  1.00 11.79           C  
-ANISOU  483  CB  LEU A  69     1590   1336   1554    225     12   -257       C  
-ATOM    484  CG  LEU A  69     -11.766  22.081  -0.982  1.00 13.93           C  
-ANISOU  484  CG  LEU A  69     2426   1371   1495    395     72   -172       C  
-ATOM    485  CD1 LEU A  69     -10.417  22.707  -0.635  1.00 16.40           C  
-ANISOU  485  CD1 LEU A  69     2296   1351   2584     24    679    -89       C  
-ATOM    486  CD2 LEU A  69     -11.919  21.875  -2.459  1.00 19.45           C  
-ANISOU  486  CD2 LEU A  69     4112   1824   1454    440    304      7       C  
-ATOM    487  H   LEU A  69     -14.062  21.705   0.965  1.00 12.88           H  
-ATOM    488  HA  LEU A  69     -13.700  20.146  -1.146  1.00 13.32           H  
-ATOM    489  HB2 LEU A  69     -11.760  20.962   0.754  1.00 14.15           H  
-ATOM    490  HB3 LEU A  69     -11.375  20.111  -0.499  1.00 14.15           H  
-ATOM    491  HG  LEU A  69     -12.459  22.717  -0.707  1.00 16.71           H  
-ATOM    492 HD11 LEU A  69     -10.351  22.819   0.316  1.00 24.60           H  
-ATOM    493 HD12 LEU A  69     -10.341  23.563  -1.064  1.00 24.60           H  
-ATOM    494 HD13 LEU A  69      -9.710  22.133  -0.939  1.00 24.60           H  
-ATOM    495 HD21 LEU A  69     -12.777  21.484  -2.640  1.00 29.17           H  
-ATOM    496 HD22 LEU A  69     -11.227  21.289  -2.773  1.00 29.17           H  
-ATOM    497 HD23 LEU A  69     -11.851  22.720  -2.908  1.00 29.17           H  
-ATOM    498  N   LYS A  70     -13.601  18.672   1.652  1.00 10.01           N  
-ANISOU  498  N   LYS A  70      965   1097   1741    251   -367   -314       N  
-ATOM    499  CA  LYS A  70     -13.729  17.362   2.262  1.00 10.62           C  
-ANISOU  499  CA  LYS A  70     1109   1159   1765    224   -148   -232       C  
-ATOM    500  C   LYS A  70     -15.025  16.662   1.829  1.00 10.96           C  
-ANISOU  500  C   LYS A  70     1261   1123   1780    122   -189   -243       C  
-ATOM    501  O   LYS A  70     -15.037  15.495   1.424  1.00 12.56           O  
-ANISOU  501  O   LYS A  70     1325    967   2479    135   -193   -441       O  
-ATOM    502  CB  LYS A  70     -13.639  17.415   3.777  1.00 12.59           C  
-ANISOU  502  CB  LYS A  70     1975    962   1846   -168   -293   -109       C  
-ATOM    503  CG  LYS A  70     -12.235  17.727   4.232  1.00 13.98           C  
-ANISOU  503  CG  LYS A  70     1868   1529   1915      8   -230   -256       C  
-ATOM    504  CD  LYS A  70     -12.073  17.606   5.705  1.00 17.69           C  
-ANISOU  504  CD  LYS A  70     2492   2172   2057    111   -376   -365       C  
-ATOM    505  CE  LYS A  70     -10.973  16.780   6.229  1.00 26.68           C  
-ANISOU  505  CE  LYS A  70     2324   4636   3177    331   -639    927       C  
-ATOM    506  NZ  LYS A  70     -10.787  17.210   7.642  1.00 52.52           N  
-ANISOU  506  NZ  LYS A  70     8506   9051   2399  -4612  -2455   2598       N  
-ATOM    507  H   LYS A  70     -13.615  19.375   2.146  1.00 12.01           H  
-ATOM    508  HA  LYS A  70     -12.981  16.816   1.943  1.00 12.74           H  
-ATOM    509  HB2 LYS A  70     -14.244  18.096   4.112  1.00 15.11           H  
-ATOM    510  HB3 LYS A  70     -13.914  16.562   4.146  1.00 15.11           H  
-ATOM    511  HG2 LYS A  70     -11.617  17.121   3.794  1.00 16.78           H  
-ATOM    512  HG3 LYS A  70     -12.007  18.631   3.962  1.00 16.78           H  
-ATOM    513  HD2 LYS A  70     -11.967  18.500   6.064  1.00 21.23           H  
-ATOM    514  HD3 LYS A  70     -12.903  17.252   6.063  1.00 21.23           H  
-ATOM    515  HE2 LYS A  70     -11.201  15.839   6.185  1.00 32.02           H  
-ATOM    516  HE3 LYS A  70     -10.162  16.928   5.717  1.00 32.02           H  
-ATOM    517  HZ1 LYS A  70     -10.127  16.739   8.010  1.00 78.78           H  
-ATOM    518  HZ2 LYS A  70     -11.540  17.071   8.095  1.00 78.78           H  
-ATOM    519  HZ3 LYS A  70     -10.582  18.075   7.664  1.00 78.78           H  
-ATOM    520  N   LYS A  71     -16.152  17.368   1.871  1.00 12.18           N  
-ANISOU  520  N   LYS A  71     1194   1163   2272    195   -105   -553       N  
-ATOM    521  CA  LYS A  71     -17.421  16.759   1.466  1.00 14.09           C  
-ANISOU  521  CA  LYS A  71     1272   1518   2565     80   -393   -760       C  
-ATOM    522  C   LYS A  71     -17.394  16.353  -0.012  1.00 13.17           C  
-ANISOU  522  C   LYS A  71     1215   1427   2359    205   -412   -585       C  
-ATOM    523  O   LYS A  71     -17.958  15.323  -0.358  1.00 14.96           O  
-ANISOU  523  O   LYS A  71     1479   1470   2733    188   -608   -664       O  
-ATOM    524  CB  LYS A  71     -18.576  17.694   1.832  1.00 16.67           C  
-ANISOU  524  CB  LYS A  71     1004   2014   3318     70   -139   -989       C  
-ATOM    525  CG  LYS A  71     -18.752  17.719   3.380  1.00 20.57           C  
-ANISOU  525  CG  LYS A  71     1847   2561   3409    223    -66  -1386       C  
-ATOM    526  CD  LYS A  71     -19.956  18.416   3.933  1.00 24.81           C  
-ANISOU  526  CD  LYS A  71     2155   2928   4345    192    511  -1444       C  
-ATOM    527  CE  LYS A  71     -20.269  18.227   5.410  1.00 26.14           C  
-ANISOU  527  CE  LYS A  71     2217   3367   4348   -105    564  -1706       C  
-ATOM    528  NZ  LYS A  71     -21.650  18.772   5.665  1.00 24.54           N  
-ANISOU  528  NZ  LYS A  71     1936   3432   3956    362    470   1306       N  
-ATOM    529  H   LYS A  71     -16.135  18.185   2.137  1.00 14.62           H  
-ATOM    530  HA  LYS A  71     -17.531  15.939   1.991  1.00 16.91           H  
-ATOM    531  HB2 LYS A  71     -18.389  18.589   1.509  1.00 20.01           H  
-ATOM    532  HB3 LYS A  71     -19.394  17.384   1.414  1.00 20.01           H  
-ATOM    533  HG2 LYS A  71     -18.769  16.801   3.693  1.00 24.69           H  
-ATOM    534  HG3 LYS A  71     -17.964  18.136   3.762  1.00 24.69           H  
-ATOM    535  HD2 LYS A  71     -19.850  19.366   3.771  1.00 29.78           H  
-ATOM    536  HD3 LYS A  71     -20.729  18.123   3.425  1.00 29.78           H  
-ATOM    537  HE2 LYS A  71     -20.234  17.285   5.641  1.00 31.37           H  
-ATOM    538  HE3 LYS A  71     -19.618  18.700   5.952  1.00 31.37           H  
-ATOM    539  HZ1 LYS A  71     -21.853  18.674   6.526  1.00 36.81           H  
-ATOM    540  HZ2 LYS A  71     -22.240  18.328   5.169  1.00 36.81           H  
-ATOM    541  HZ3 LYS A  71     -21.672  19.635   5.452  1.00 36.81           H  
-ATOM    542  N   GLU A  72     -16.796  17.159  -0.860  1.00 13.47           N  
-ANISOU  542  N   GLU A  72     1455   1285   2377    427   -622   -583       N  
-ATOM    543  CA  GLU A  72     -16.701  16.806  -2.262  1.00 14.94           C  
-ANISOU  543  CA  GLU A  72     2084   1485   2106    355   -868   -515       C  
-ATOM    544  C   GLU A  72     -15.959  15.495  -2.475  1.00 13.89           C  
-ANISOU  544  C   GLU A  72     1839   1248   2190    208   -532   -510       C  
-ATOM    545  O   GLU A  72     -16.239  14.825  -3.474  1.00 17.05           O  
-ANISOU  545  O   GLU A  72     2630   1464   2385    290   -946   -652       O  
-ATOM    546  CB  GLU A  72     -16.025  17.916  -3.064  1.00 16.23           C  
-ANISOU  546  CB  GLU A  72     2047   1439   2681    139   -418   -537       C  
-ATOM    547  CG  GLU A  72     -16.872  19.144  -3.377  1.00 21.33           C  
-ANISOU  547  CG  GLU A  72     2861   1681   3562    301  -1494   -337       C  
-ATOM    548  CD  GLU A  72     -18.054  18.817  -4.263  1.00 25.01           C  
-ANISOU  548  CD  GLU A  72     3141   2525   3835    682  -1787  -1316       C  
-ATOM    549  OE1 GLU A  72     -19.258  19.050  -3.887  1.00 29.61           O  
-ANISOU  549  OE1 GLU A  72     2887   3908   4456   1140  -1911  -1749       O  
-ATOM    550  OE2 GLU A  72     -17.820  18.304  -5.393  1.00 26.68           O  
-ANISOU  550  OE2 GLU A  72     3574   3220   3344    726  -1449   -827       O  
-ATOM    551  H   GLU A  72     -16.459  17.899  -0.581  1.00 16.16           H  
-ATOM    552  HA  GLU A  72     -17.611  16.697  -2.607  1.00 17.92           H  
-ATOM    553  HB2 GLU A  72     -15.240  18.208  -2.575  1.00 19.48           H  
-ATOM    554  HB3 GLU A  72     -15.719  17.539  -3.904  1.00 19.48           H  
-ATOM    555  HG2 GLU A  72     -17.193  19.528  -2.546  1.00 25.59           H  
-ATOM    556  HG3 GLU A  72     -16.319  19.808  -3.817  1.00 25.59           H  
-ATOM    557  N   LYS A  73     -15.043  15.139  -1.589  1.00 12.94           N  
-ANISOU  557  N   LYS A  73     1785   1217   1915    255   -435   -465       N  
-ATOM    558  CA  LYS A  73     -14.244  13.928  -1.666  1.00 13.02           C  
-ANISOU  558  CA  LYS A  73     1802   1214   1931    341   -104   -559       C  
-ATOM    559  C   LYS A  73     -14.885  12.823  -0.810  1.00 13.18           C  
-ANISOU  559  C   LYS A  73     1502   1084   2423    188   -108   -591       C  
-ATOM    560  O   LYS A  73     -14.334  11.732  -0.639  1.00 13.71           O  
-ANISOU  560  O   LYS A  73     1578   1216   2415    168   -212   -546       O  
-ATOM    561  CB  LYS A  73     -12.790  14.191  -1.279  1.00 13.44           C  
-ANISOU  561  CB  LYS A  73     1739   1322   2046      0   -244   -409       C  
-ATOM    562  CG  LYS A  73     -11.929  15.017  -2.210  1.00 15.18           C  
-ANISOU  562  CG  LYS A  73     2010   1738   2018    333    130   -260       C  
-ATOM    563  CD  LYS A  73     -11.554  14.311  -3.480  1.00 18.87           C  
-ANISOU  563  CD  LYS A  73     2918   1798   2452     43    339   -523       C  
-ATOM    564  CE  LYS A  73     -10.653  15.125  -4.414  1.00 17.92           C  
-ANISOU  564  CE  LYS A  73     2511   2632   1665    710    147   -117       C  
-ATOM    565  NZ  LYS A  73     -11.353  16.257  -5.013  1.00 21.98           N  
-ANISOU  565  NZ  LYS A  73     3600   2230   2522    580   -276   -145       N  
-ATOM    566  H   LYS A  73     -14.910  15.663  -0.919  1.00 15.53           H  
-ATOM    567  HA  LYS A  73     -14.254  13.625  -2.598  1.00 15.62           H  
-ATOM    568  HB2 LYS A  73     -12.790  14.628  -0.413  1.00 16.13           H  
-ATOM    569  HB3 LYS A  73     -12.356  13.331  -1.163  1.00 16.13           H  
-ATOM    570  HG2 LYS A  73     -12.406  15.831  -2.435  1.00 18.21           H  
-ATOM    571  HG3 LYS A  73     -11.118  15.271  -1.742  1.00 18.21           H  
-ATOM    572  HD2 LYS A  73     -11.099  13.485  -3.252  1.00 22.64           H  
-ATOM    573  HD3 LYS A  73     -12.365  14.078  -3.957  1.00 22.64           H  
-ATOM    574  HE2 LYS A  73      -9.889  15.452  -3.913  1.00 21.50           H  
-ATOM    575  HE3 LYS A  73     -10.322  14.547  -5.119  1.00 21.50           H  
-ATOM    576  HZ1 LYS A  73     -10.799  16.695  -5.555  1.00 32.97           H  
-ATOM    577  HZ2 LYS A  73     -11.635  16.805  -4.371  1.00 32.97           H  
-ATOM    578  HZ3 LYS A  73     -12.051  15.961  -5.479  1.00 32.97           H  
-ATOM    579  N   GLY A  74     -16.077  13.044  -0.279  1.00 14.34           N  
-ANISOU  579  N   GLY A  74     1384   1178   2887     12   -170   -629       N  
-ATOM    580  CA  GLY A  74     -16.752  12.057   0.531  1.00 15.94           C  
-ANISOU  580  CA  GLY A  74     1172   1435   3450     30    109   -587       C  
-ATOM    581  C   GLY A  74     -16.220  11.817   1.937  1.00 16.82           C  
-ANISOU  581  C   GLY A  74     1698   1408   3286    237    381   -363       C  
-ATOM    582  O   GLY A  74     -16.577  10.749   2.485  1.00 19.51           O  
-ANISOU  582  O   GLY A  74     2547   1627   3237   -208    955   -534       O  
-ATOM    583  H   GLY A  74     -16.462  13.799  -0.422  1.00 17.21           H  
-ATOM    584  HA2 GLY A  74     -17.683  12.317   0.605  1.00 19.13           H  
-ATOM    585  HA3 GLY A  74     -16.728  11.212   0.054  1.00 19.13           H  
-ATOM    586  N   LEU A  75     -15.494  12.793   2.472  1.00 15.06           N  
-ANISOU  586  N   LEU A  75     1692   1566   2464     21    597   -389       N  
-ATOM    587  CA  LEU A  75     -14.840  12.798   3.791  1.00 17.22           C  
-ANISOU  587  CA  LEU A  75     2589   1876   2079    158    695    107       C  
-ATOM    588  C   LEU A  75     -15.429  13.866   4.700  1.00 21.12           C  
-ANISOU  588  C   LEU A  75     3802   2201   2023    441    624     -5       C  
-ATOM    589  O   LEU A  75     -16.185  14.761   4.254  1.00 29.19           O  
-ANISOU  589  O   LEU A  75     4912   3147   3030   1847    505    -78       O  
-ATOM    590  CB  LEU A  75     -13.307  12.989   3.652  1.00 16.33           C  
-ANISOU  590  CB  LEU A  75     2552   1625   2025   -305   -234    125       C  
-ATOM    591  CG  LEU A  75     -12.603  11.879   2.875  1.00 18.34           C  
-ANISOU  591  CG  LEU A  75     1390   1882   3695    -33   -170    -17       C  
-ATOM    592  CD1 LEU A  75     -11.302  12.226   2.169  1.00 19.26           C  
-ANISOU  592  CD1 LEU A  75     2536   2773   2011   -297    109    -83       C  
-ATOM    593  CD2 LEU A  75     -12.235  10.754   3.868  1.00 19.94           C  
-ANISOU  593  CD2 LEU A  75     2472   1659   3447    -40    560    -44       C  
-ATOM    594  H   LEU A  75     -15.396  13.501   1.994  1.00 18.07           H  
-ATOM    595  HA  LEU A  75     -14.998  11.926   4.209  1.00 20.67           H  
-ATOM    596  HB2 LEU A  75     -13.138  13.834   3.208  1.00 19.59           H  
-ATOM    597  HB3 LEU A  75     -12.919  13.041   4.540  1.00 19.59           H  
-ATOM    598  HG  LEU A  75     -13.230  11.517   2.214  1.00 22.00           H  
-ATOM    599 HD11 LEU A  75     -10.980  11.456   1.694  1.00 28.90           H  
-ATOM    600 HD12 LEU A  75     -10.648  12.498   2.817  1.00 28.90           H  
-ATOM    601 HD13 LEU A  75     -11.456  12.943   1.549  1.00 28.90           H  
-ATOM    602 HD21 LEU A  75     -13.017  10.492   4.360  1.00 29.92           H  
-ATOM    603 HD22 LEU A  75     -11.565  11.072   4.478  1.00 29.92           H  
-ATOM    604 HD23 LEU A  75     -11.893   9.999   3.384  1.00 29.92           H  
-ATOM    605  N   PHE A  76     -15.104  13.794   5.989  1.00 23.71           N  
-ANISOU  605  N   PHE A  76     3139   3657   2213    815    336   -640       N  
-ATOM    606  CA  PHE A  76     -15.675  14.558   7.079  1.00 27.04           C  
-ANISOU  606  CA  PHE A  76     3559   4436   2279    349    659  -1209       C  
-ATOM    607  C   PHE A  76     -14.598  15.451   7.691  1.00 25.07           C  
-ANISOU  607  C   PHE A  76     3127   3416   2984   1248   -117   -971       C  
-ATOM    608  O   PHE A  76     -13.476  14.934   7.600  1.00 28.87           O  
-ANISOU  608  O   PHE A  76     3157   4601   3213   1160    471  -1205       O  
-ATOM    609  CB APHE A  76     -16.178  13.661   8.210  0.68 29.30           C  
-ANISOU  609  CB APHE A  76     3638   4568   2929    816   1343   -911       C  
-ATOM    610  CB BPHE A  76     -16.210  13.722   8.218  0.32 30.91           C  
-ANISOU  610  CB BPHE A  76     3656   5107   2980    543   1286   -792       C  
-ATOM    611  CG APHE A  76     -17.354  12.794   7.799  0.68 31.85           C  
-ANISOU  611  CG APHE A  76     3576   5439   3085    434   1149   -324       C  
-ATOM    612  CG BPHE A  76     -17.230  12.626   8.167  0.32 28.96           C  
-ANISOU  612  CG BPHE A  76     3336   5237   2430    617   1273   -612       C  
-ATOM    613  CD1APHE A  76     -17.394  11.455   8.145  0.68 30.32           C  
-ANISOU  613  CD1APHE A  76     3350   5738   2434   -175   1065     60       C  
-ATOM    614  CD1BPHE A  76     -16.821  11.302   8.294  0.32 28.99           C  
-ANISOU  614  CD1BPHE A  76     3459   5303   2253    385    516    243       C  
-ATOM    615  CD2APHE A  76     -18.380  13.356   7.069  0.68 41.04           C  
-ANISOU  615  CD2APHE A  76     5614   6177   3801   -645   -780    843       C  
-ATOM    616  CD2BPHE A  76     -18.585  12.858   8.009  0.32 29.24           C  
-ANISOU  616  CD2BPHE A  76     3412   5629   2069    688   1193   -300       C  
-ATOM    617  CE1APHE A  76     -18.469  10.676   7.769  0.68 37.01           C  
-ANISOU  617  CE1APHE A  76     4935   6240   2887   -610   -655     34       C  
-ATOM    618  CE1BPHE A  76     -17.696  10.238   8.273  0.32 28.31           C  
-ANISOU  618  CE1BPHE A  76     3754   5511   1492    177  -1151   1398       C  
-ATOM    619  CE2APHE A  76     -19.460  12.579   6.673  0.68 38.95           C  
-ANISOU  619  CE2APHE A  76     5066   6286   3446   -579   -144    487       C  
-ATOM    620  CE2BPHE A  76     -19.479  11.803   7.999  0.32 31.57           C  
-ANISOU  620  CE2BPHE A  76     3522   5884   2589    497   -499      4       C  
-ATOM    621  CZ APHE A  76     -19.483  11.245   7.022  0.68 36.92           C  
-ANISOU  621  CZ APHE A  76     4614   6053   3361   -236   -344     36       C  
-ATOM    622  CZ BPHE A  76     -19.056  10.494   8.140  0.32 31.21           C  
-ANISOU  622  CZ BPHE A  76     3584   5825   2451    276   -305    262       C  
-ATOM    623  OXT PHE A  76     -14.897  16.487   8.302  1.00 32.53           O  
-ANISOU  623  OXT PHE A  76     3505   2634   6223    305   1176  -1453       O  
-ATOM    624  H   PHE A  76     -14.488  13.231   6.197  1.00 28.46           H  
-ATOM    625  HA  PHE A  76     -16.411  15.111   6.744  1.00 32.45           H  
-ATOM    626  HB2APHE A  76     -15.452  13.089   8.506  0.68 35.16           H  
-ATOM    627  HB2BPHE A  76     -15.428  13.323   8.630  0.32 37.09           H  
-ATOM    628  HB3APHE A  76     -16.442  14.216   8.960  0.68 35.16           H  
-ATOM    629  HB3BPHE A  76     -16.555  14.360   8.862  0.32 37.09           H  
-ATOM    630  HD1APHE A  76     -16.697  11.080   8.633  0.68 36.39           H  
-ATOM    631  HD1BPHE A  76     -15.913  11.126   8.398  0.32 34.79           H  
-ATOM    632  HD2APHE A  76     -18.348  14.257   6.841  0.68 49.24           H  
-ATOM    633  HD2BPHE A  76     -18.896  13.729   7.908  0.32 35.09           H  
-ATOM    634  HE1APHE A  76     -18.511   9.780   8.015  0.68 44.41           H  
-ATOM    635  HE1BPHE A  76     -17.383   9.365   8.347  0.32 33.98           H  
-ATOM    636  HE2APHE A  76     -20.156  12.952   6.182  0.68 46.74           H  
-ATOM    637  HE2BPHE A  76     -20.387  11.978   7.895  0.32 37.88           H  
-ATOM    638  HZ APHE A  76     -20.197  10.716   6.747  0.68 44.31           H  
-ATOM    639  HZ BPHE A  76     -19.671   9.797   8.146  0.32 37.46           H  
-TER     640      PHE A  76                                                      
-HETATM  641  S  ASO4 A  77      -9.081  13.780   7.257  0.50 25.43           S  
-ANISOU  641  S  ASO4 A  77     3170   3949   2544   -236    768    303       S  
-HETATM  642  S  BSO4 A  77      -9.776  12.835   6.874  0.50 27.31           S  
-ANISOU  642  S  BSO4 A  77     3754   4351   2271   -337    609   -894       S  
-HETATM  643  O1 ASO4 A  77      -9.112  13.700   5.768  0.50 23.54           O  
-ANISOU  643  O1 ASO4 A  77     3838   2873   2232   -775    560     30       O  
-HETATM  644  O1 BSO4 A  77     -10.255  11.522   7.196  0.50 17.83           O  
-ANISOU  644  O1 BSO4 A  77     1882   3783   1109    118     35   -739       O  
-HETATM  645  O2 ASO4 A  77      -7.901  12.925   7.633  0.50 18.20           O  
-ANISOU  645  O2 ASO4 A  77     2001   3259   1654  -1162    887   -835       O  
-HETATM  646  O2 BSO4 A  77     -10.778  13.905   7.102  0.50 22.82           O  
-ANISOU  646  O2 BSO4 A  77     4056   3557   1059   -425    571   -285       O  
-HETATM  647  O3 ASO4 A  77     -10.525  13.790   7.474  0.50 22.93           O  
-ANISOU  647  O3 ASO4 A  77     2974   2319   3421   -287    810   -620       O  
-HETATM  648  O3 BSO4 A  77      -9.643  13.033   5.432  0.50 18.27           O  
-ANISOU  648  O3 BSO4 A  77     2124   2776   2043   -836    224   -790       O  
-HETATM  649  O4 ASO4 A  77      -8.651  15.091   7.688  0.50 19.18           O  
-ANISOU  649  O4 ASO4 A  77     1217   4266   1805    150   -371   -208       O  
-HETATM  650  O4 BSO4 A  77      -8.493  12.860   7.594  0.50 23.74           O  
-ANISOU  650  O4 BSO4 A  77     4399   2403   2220  -1045   -127    505       O  
-HETATM  651  C  AACT A  80     -14.897  33.444   4.737  0.33 27.92           C  
-ANISOU  651  C  AACT A  80     2845   1206   6557   -875  -3161   1370       C  
-HETATM  652  C  BACT A  80     -14.417  31.170   6.909  0.33  6.79           C  
-ANISOU  652  C  BACT A  80     1237      9   1336    467   -143   -182       C  
-HETATM  653  C  CACT A  80     -14.541  31.029   6.875  0.33 11.39           C  
-ANISOU  653  C  CACT A  80     2231   1251    847   -286   -237   -785       C  
-HETATM  654  O  AACT A  80     -16.133  33.900   4.732  0.33 27.91           O  
-ANISOU  654  O  AACT A  80     4486   1296   4823   1218  -3311    -46       O  
-HETATM  655  O  BACT A  80     -13.190  30.815   7.378  0.33 11.99           O  
-ANISOU  655  O  BACT A  80     2215    616   1722    578   -967   -505       O  
-HETATM  656  O  CACT A  80     -14.988  32.240   6.845  0.33 19.65           O  
-ANISOU  656  O  CACT A  80     3544   1277   2645   -446  -1071    225       O  
-HETATM  657  OXTAACT A  80     -14.133  33.893   3.875  0.33 35.31           O  
-ANISOU  657  OXTAACT A  80     4672   2533   6213   -423  -2822   2593       O  
-HETATM  658  OXTBACT A  80     -15.284  31.160   7.804  0.33 20.00           O  
-ANISOU  658  OXTBACT A  80     2609   2804   2187   -335    723   -962       O  
-HETATM  659  OXTCACT A  80     -13.343  30.791   7.070  0.33 19.82           O  
-ANISOU  659  OXTCACT A  80     2090   2843   2597   -161    711   -681       O  
-HETATM  660  CH3AACT A  80     -14.420  32.560   5.853  0.33 18.85           C  
-ANISOU  660  CH3AACT A  80     1496    931   4734      5  -1333    605       C  
-HETATM  661  CH3BACT A  80     -14.847  30.250   5.756  0.33  6.83           C  
-ANISOU  661  CH3BACT A  80      897    450   1248    173   -221     70       C  
-HETATM  662  CH3CACT A  80     -15.558  29.900   7.061  0.33 12.63           C  
-ANISOU  662  CH3CACT A  80     2071    915   1811    192     53   -648       C  
-HETATM  663  H1 AACT A  80     -15.162  32.329   6.417  0.33 28.27           H  
-HETATM  664  H1 BACT A  80     -14.166  30.245   5.079  0.33 10.24           H  
-HETATM  665  H1 CACT A  80     -16.439  30.228   6.866  0.33 18.94           H  
-HETATM  666  H2 AACT A  80     -13.758  33.025   6.370  0.33 28.27           H  
-HETATM  667  H2 BACT A  80     -15.670  30.571   5.380  0.33 10.24           H  
-HETATM  668  H2 CACT A  80     -15.527  29.586   7.967  0.33 18.94           H  
-HETATM  669  H3 AACT A  80     -14.036  31.760   5.486  0.33 28.27           H  
-HETATM  670  H3 BACT A  80     -14.974  29.358   6.089  0.33 10.24           H  
-HETATM  671  H3 CACT A  80     -15.347  29.177   6.465  0.33 18.94           H  
-HETATM  672  O  BHOH A1001      -0.554   5.878   4.297  0.67 25.60           O  
-ANISOU  672  O  BHOH A1001     3421   2666   3641    565    683  -1035       O  
-HETATM  673  O  AHOH A1002     -11.596  30.458   7.935  0.33 21.00           O  
-ANISOU  673  O  AHOH A1002     2769   2670   2540   -121    337   -366       O  
-HETATM  674  O  BHOH A1002     -15.095  33.298   1.814  0.67 21.29           O  
-ANISOU  674  O  BHOH A1002     2944   2360   2783    -87     85   -258       O  
-HETATM  675  O   HOH A1003       0.820  18.873   7.485  1.00 17.94           O  
-ANISOU  675  O   HOH A1003     1509   2574   2734    370   -267    379       O  
-HETATM  676  O   HOH A1004     -14.093  23.273   8.266  1.00 15.23           O  
-ANISOU  676  O   HOH A1004     2015   1884   1886    -11   -146    265       O  
-HETATM  677  O   HOH A1005      -9.689  18.844  -3.488  1.00 19.88           O  
-ANISOU  677  O   HOH A1005     2463   2498   2593    360     60   -236       O  
-HETATM  678  O   HOH A1006      -6.006  20.263   7.552  1.00 21.40           O  
-ANISOU  678  O   HOH A1006     2948   2606   2578   -232   -270    960       O  
-HETATM  679  O   HOH A1007     -15.078  13.466  -5.431  1.00 17.52           O  
-ANISOU  679  O   HOH A1007     2492   1727   2439    362   -343    129       O  
-HETATM  680  O   HOH A1008      -0.433  15.884   4.974  1.00 20.70           O  
-ANISOU  680  O   HOH A1008     2637   2258   2970    363   -246    515       O  
-HETATM  681  O   HOH A1009     -12.235  18.323  -2.979  1.00 15.27           O  
-ANISOU  681  O   HOH A1009     2325   1645   1831    286    104   -204       O  
-HETATM  682  O   HOH A1010      -8.253  29.235   7.923  1.00 28.08           O  
-ANISOU  682  O   HOH A1010     3955   3954   2760   -712     21   -608       O  
-HETATM  683  O   HOH A1011     -19.849  13.736   1.275  1.00 28.25           O  
-ANISOU  683  O   HOH A1011     3989   3067   3677    -63    152   -503       O  
-HETATM  684  O   HOH A1012      -0.190  18.938  -5.282  1.00 18.83           O  
-ANISOU  684  O   HOH A1012     2397   2451   2306   -291    494   -155       O  
-HETATM  685  O   HOH A1013      -0.619   7.036   0.402  1.00 24.04           O  
-ANISOU  685  O   HOH A1013     3424   3436   2276   -584    224   -762       O  
-HETATM  686  O   HOH A1014     -16.483  18.569   7.437  1.00 25.28           O  
-ANISOU  686  O   HOH A1014     3944   3175   2488   -456   -213   -109       O  
-HETATM  687  O   HOH A1015      -8.112  31.592   4.198  1.00 17.76           O  
-ANISOU  687  O   HOH A1015     2234   1897   2617     53    100    -22       O  
-HETATM  688  O   HOH A1016      -4.949   6.419   5.632  1.00 19.74           O  
-ANISOU  688  O   HOH A1016     2952   1868   2682   -160   -445     10       O  
-HETATM  689  O   HOH A1017       1.070  11.301  -0.697  1.00 18.39           O  
-ANISOU  689  O   HOH A1017     1850   2254   2882   -100    456   -768       O  
-HETATM  690  O   HOH A1018      -7.876  20.182  -1.836  1.00 15.52           O  
-ANISOU  690  O   HOH A1018     1820   1962   2116    452     -1   -117       O  
-HETATM  691  O   HOH A1019      -8.786  32.546   1.606  1.00 18.57           O  
-ANISOU  691  O   HOH A1019     2057   2121   2879   -316    438    369       O  
-HETATM  692  O   HOH A1020      -7.959  25.728   9.960  1.00 19.16           O  
-ANISOU  692  O   HOH A1020     2407   2705   2169   -277    421   -491       O  
-HETATM  693  O   HOH A1021      -2.298  12.673  11.237  1.00 25.37           O  
-ANISOU  693  O   HOH A1021     3301   3233   3106   -660   -364    284       O  
-HETATM  694  O   HOH A1022      -1.682  25.950   8.828  1.00 22.66           O  
-ANISOU  694  O   HOH A1022     3423   2665   2522    184   -194     22       O  
-HETATM  695  O   HOH A1023      -2.999   4.311   5.855  1.00 25.00           O  
-ANISOU  695  O   HOH A1023     3965   2531   3002    171     41   -327       O  
-HETATM  696  O   HOH A1024     -19.078  13.502   3.996  1.00 35.65           O  
-ANISOU  696  O   HOH A1024     4759   4522   4263   -108    127   -495       O  
-HETATM  697  O   HOH A1025       0.281  10.142   9.221  1.00 27.12           O  
-ANISOU  697  O   HOH A1025     3946   3207   3149   -215  -1451    687       O  
-HETATM  698  O   HOH A1026     -12.423  14.451  10.060  1.00 26.06           O  
-ANISOU  698  O   HOH A1026     2759   3627   3516    -62    890    -39       O  
-HETATM  699  O   HOH A1027       1.249  28.289   7.090  1.00 34.60           O  
-ANISOU  699  O   HOH A1027     3557   4740   4848    283   -990    303       O  
-HETATM  700  O   HOH A1028     -13.588  15.291  -6.223  1.00 28.31           O  
-ANISOU  700  O   HOH A1028     3479   3587   3690     43   -937    -33       O  
-HETATM  701  O   HOH A1029      -7.846  22.403  -3.431  1.00 23.18           O  
-ANISOU  701  O   HOH A1029     2823   3012   2971    132      6    921       O  
-HETATM  702  O   HOH A1030     -13.403  19.391  -5.202  1.00 33.40           O  
-ANISOU  702  O   HOH A1030     4550   4191   3947     15    -72    271       O  
-HETATM  703  O   HOH A1031       0.254  17.096   9.432  1.00 24.02           O  
-ANISOU  703  O   HOH A1031     3025   2684   3418   -123   -536    461       O  
-HETATM  704  O   HOH A1032       1.040  12.761  -3.154  1.00 29.88           O  
-ANISOU  704  O   HOH A1032     3386   3844   4124    394    752    157       O  
-HETATM  705  O   HOH A1033       3.426  19.846   7.600  1.00 30.34           O  
-ANISOU  705  O   HOH A1033     3547   4139   3841   -183   -173    667       O  
-HETATM  706  O   HOH A1034     -14.763  20.659   8.326  1.00 23.70           O  
-ANISOU  706  O   HOH A1034     3167   2417   3422    469   -638    377       O  
-HETATM  707  O   HOH A1035       0.571  21.251  -6.829  1.00 25.38           O  
-ANISOU  707  O   HOH A1035     3235   3445   2962    128    833   -360       O  
-HETATM  708  O   HOH A1036      -0.527  14.954  -3.540  1.00 32.20           O  
-ANISOU  708  O   HOH A1036     3968   4025   4239    364    838   -487       O  
-HETATM  709  O   HOH A1037      -7.614  17.047  -4.661  1.00 24.44           O  
-ANISOU  709  O   HOH A1037     3693   2945   2649    -54   -649    872       O  
-HETATM  710  O   HOH A1038      -8.990  24.644  -3.148  1.00 26.65           O  
-ANISOU  710  O   HOH A1038     3284   3307   3533    173    932     -4       O  
-HETATM  711  O   HOH A1039     -21.418  24.474   7.455  1.00 35.05           O  
-ANISOU  711  O   HOH A1039     4324   4503   4490    215   -299    -83       O  
-HETATM  712  O   HOH A1040     -18.174   9.209   3.862  1.00 42.98           O  
-ANISOU  712  O   HOH A1040     5347   5429   5556     -4     64    193       O  
-HETATM  713  O   HOH A1041      -9.694  32.209   6.294  1.00 31.61           O  
-ANISOU  713  O   HOH A1041     3908   4080   4024      3   1345   -732       O  
-HETATM  714  O   HOH A1042     -11.100  20.706   7.995  1.00 26.89           O  
-ANISOU  714  O   HOH A1042     4823   2803   2593   -359   -798    520       O  
-HETATM  715  O   HOH A1043      -5.902   5.758   7.691  1.00 30.51           O  
-ANISOU  715  O   HOH A1043     4562   3158   3873    -40    160    667       O  
-HETATM  716  O   HOH A1044     -16.029  19.580  -6.124  1.00 52.02           O  
-ANISOU  716  O   HOH A1044     6675   6434   6655     28   -306     90       O  
-HETATM  717  O   HOH A1045     -19.869  18.204  -1.495  1.00 27.06           O  
-ANISOU  717  O   HOH A1045     3337   3041   3905    528   -635   -187       O  
-HETATM  718  O   HOH A1046      -5.494  21.039  -4.590  1.00 31.63           O  
-ANISOU  718  O   HOH A1046     4463   3858   3697   -439    941   -137       O  
-HETATM  719  O   HOH A1047     -20.195  13.314  -2.708  1.00 57.70           O  
-ANISOU  719  O   HOH A1047     7033   7313   7575    254     60     22       O  
-HETATM  720  O   HOH A1048      -9.445  20.708  -5.549  1.00 35.33           O  
-ANISOU  720  O   HOH A1048     4853   4471   4098     84     40      4       O  
-HETATM  721  O   HOH A1049     -16.751  29.013   9.477  0.50 36.87           O  
-ANISOU  721  O   HOH A1049     4726   4797   4484    -61    306    177       O  
-HETATM  722  O   HOH A1050      -1.376  29.655   9.483  1.00 45.50           O  
-ANISOU  722  O   HOH A1050     6077   5824   5389   -250   -426    -20       O  
-HETATM  723  O   HOH A1051     -21.245  18.272   8.364  1.00 36.21           O  
-ANISOU  723  O   HOH A1051     4423   4527   4809   -142   -489    743       O  
-HETATM  724  O   HOH A1052     -18.840  16.736  -6.797  1.00 33.47           O  
-ANISOU  724  O   HOH A1052     3970   4272   4473    105   -941    135       O  
-HETATM  725  O   HOH A1053     -11.018  34.254   1.994  1.00 31.47           O  
-ANISOU  725  O   HOH A1053     3679   3661   4617    534   -509    912       O  
-HETATM  726  O   HOH A1054     -11.454  25.194  -5.155  1.00 45.64           O  
-ANISOU  726  O   HOH A1054     5771   5709   5860   -183   -290     89       O  
-HETATM  727  O   HOH A1055     -18.538  14.850  -4.264  1.00 43.27           O  
-ANISOU  727  O   HOH A1055     5026   5467   5948    406   -273    241       O  
-HETATM  728  O   HOH A1056     -14.137  34.778   8.213  1.00 43.04           O  
-ANISOU  728  O   HOH A1056     5010   5550   5794    -37   -415   -153       O  
-HETATM  729  O   HOH A1057      -5.495  31.337   6.878  1.00 33.39           O  
-ANISOU  729  O   HOH A1057     4755   3450   4483     13     64   -794       O  
-HETATM  730  O   HOH A1058      -8.694  30.139   9.984  1.00 39.11           O  
-ANISOU  730  O   HOH A1058     5749   4866   4244   -435    383   -267       O  
-HETATM  731  O   HOH A1059      -1.857  22.585  -6.796  1.00 31.37           O  
-ANISOU  731  O   HOH A1059     3530   4123   4264    364    738    -69       O  
-HETATM  732  O   HOH A1060     -13.004  33.171   0.000  0.50 43.97           O  
-ANISOU  732  O   HOH A1060     5472   5539   5694     58   -638    368       O  
-CONECT  641  643  645  647  649                                                 
-CONECT  642  644  646  648  650                                                 
-CONECT  643  641                                                                
-CONECT  644  642                                                                
-CONECT  645  641                                                                
-CONECT  646  642                                                                
-CONECT  647  641                                                                
-CONECT  648  642                                                                
-CONECT  649  641                                                                
-CONECT  650  642                                                                
-CONECT  651  654  657  660                                                      
-CONECT  652  655  658  661                                                      
-CONECT  653  656  659  662                                                      
-CONECT  654  651                                                                
-CONECT  655  652                                                                
-CONECT  656  653                                                                
-CONECT  657  651                                                                
-CONECT  658  652                                                                
-CONECT  659  653                                                                
-CONECT  660  651  663  666  669                                                 
-CONECT  661  652  664  667  670                                                 
-CONECT  662  653  665  668  671                                                 
-CONECT  663  660                                                                
-CONECT  664  661                                                                
-CONECT  665  662                                                                
-CONECT  666  660                                                                
-CONECT  667  661                                                                
-CONECT  668  662                                                                
-CONECT  669  660                                                                
-CONECT  670  661                                                                
-CONECT  671  662                                                                
-MASTER      243    0    2    3    0    0    5    6  358    1   31    3          
-END                                                                             
--- a/test-data/str2.pdb	Thu Mar 11 19:57:47 2021 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,737 +0,0 @@
-TITLE     VILLIN
-REMARK    THIS IS A SIMULATION BOX
-CRYST1   32.155   32.155   56.863  90.00  90.00 120.00 P 1           1
-MODEL        1
-ATOM      1  N   LEU    42      -7.400   9.810   7.910  1.00  0.00            
-ATOM      2  CA  LEU    42      -6.430   9.300   6.990  1.00  0.00            
-ATOM      3  C   LEU    42      -5.000   9.530   7.460  1.00  0.00            
-ATOM      4  O   LEU    42      -4.810  10.440   8.270  1.00  0.00            
-ATOM      5  CB  LEU    42      -6.590  10.070   5.640  1.00  0.00            
-ATOM      6  CG  LEU    42      -7.880   9.860   4.870  1.00  0.00            
-ATOM      7  CD1 LEU    42      -7.950  10.790   3.650  1.00  0.00            
-ATOM      8  CD2 LEU    42      -7.970   8.420   4.420  1.00  0.00            
-ATOM      9  H1  LEU    42      -8.220   9.660   7.600  1.00  0.00            
-ATOM     10  H2  LEU    42      -7.270  10.690   8.020  1.00  0.00            
-ATOM     11  H3  LEU    42      -7.300   9.400   8.700  1.00  0.00            
-ATOM     12  HA  LEU    42      -6.580   8.340   6.850  1.00  0.00            
-ATOM     13  HB2 LEU    42      -6.500  11.010   5.820  1.00  0.00            
-ATOM     14  HB3 LEU    42      -5.860   9.810   5.060  1.00  0.00            
-ATOM     15  HG  LEU    42      -8.640  10.060   5.460  1.00  0.00            
-ATOM     16 1HD1 LEU    42      -7.900  11.700   3.940  1.00  0.00            
-ATOM     17 2HD1 LEU    42      -8.780  10.650   3.190  1.00  0.00            
-ATOM     18 3HD1 LEU    42      -7.220  10.600   3.060  1.00  0.00            
-ATOM     19 1HD2 LEU    42      -8.790   8.280   3.940  1.00  0.00            
-ATOM     20 2HD2 LEU    42      -7.950   7.840   5.190  1.00  0.00            
-ATOM     21 3HD2 LEU    42      -7.230   8.220   3.850  1.00  0.00            
-ATOM     22  N   SER    43      -4.030   8.810   6.990  1.00  0.00            
-ATOM     23  CA  SER    43      -2.630   9.120   7.220  1.00  0.00            
-ATOM     24  C   SER    43      -2.330  10.450   6.540  1.00  0.00            
-ATOM     25  O   SER    43      -3.050  10.930   5.650  1.00  0.00            
-ATOM     26  CB  SER    43      -1.730   8.020   6.640  1.00  0.00            
-ATOM     27  OG  SER    43      -1.810   8.070   5.250  1.00  0.00            
-ATOM     28  H   SER    43      -4.230   8.120   6.520  1.00  0.00            
-ATOM     29  HA  SER    43      -2.470   9.200   8.180  1.00  0.00            
-ATOM     30  HB2 SER    43      -0.810   8.160   6.930  1.00  0.00            
-ATOM     31  HB3 SER    43      -2.020   7.150   6.960  1.00  0.00            
-ATOM     32  HG  SER    43      -1.330   7.490   4.930  1.00  0.00            
-ATOM     33  N   ASP    44      -1.210  11.030   6.950  1.00  0.00            
-ATOM     34  CA  ASP    44      -0.810  12.310   6.400  1.00  0.00            
-ATOM     35  C   ASP    44      -0.480  12.120   4.920  1.00  0.00            
-ATOM     36  O   ASP    44      -0.730  12.990   4.100  1.00  0.00            
-ATOM     37  CB  ASP    44       0.290  13.000   7.190  1.00  0.00            
-ATOM     38  CG  ASP    44      -0.160  13.580   8.530  1.00  0.00            
-ATOM     39  OD1 ASP    44      -1.380  13.540   8.740  1.00  0.00            
-ATOM     40  OD2 ASP    44       0.740  14.010   9.280  1.00  0.00            
-ATOM     41  H   ASP    44      -0.720  10.640   7.540  1.00  0.00            
-ATOM     42  HA  ASP    44      -1.600  12.900   6.440  1.00  0.00            
-ATOM     43  HB2 ASP    44       1.000  12.360   7.360  1.00  0.00            
-ATOM     44  HB3 ASP    44       0.660  13.720   6.650  1.00  0.00            
-ATOM     45  N   GLU    45       0.100  10.940   4.610  1.00  0.00            
-ATOM     46  CA  GLU    45       0.380  10.650   3.220  1.00  0.00            
-ATOM     47  C   GLU    45      -0.890  10.540   2.380  1.00  0.00            
-ATOM     48  O   GLU    45      -0.970  11.060   1.260  1.00  0.00            
-ATOM     49  CB  GLU    45       1.250   9.380   3.100  1.00  0.00            
-ATOM     50  CB  GLU    45       1.180   9.320   3.160  1.00  0.00            
-ATOM     51  CG  GLU    45       2.730   9.690   3.270  1.00  0.00            
-ATOM     52  CG  GLU    45       2.480   9.340   3.890  1.00  0.00            
-ATOM     53  CD  GLU    45       3.280  10.600   2.200  1.00  0.00            
-ATOM     54  CD  GLU    45       2.600   9.190   5.370  1.00  0.00            
-ATOM     55  OE1 GLU    45       3.360  10.200   1.010  1.00  0.00            
-ATOM     56  OE1 GLU    45       3.810   9.110   5.770  1.00  0.00            
-ATOM     57  OE2 GLU    45       3.670  11.750   2.510  1.00  0.00            
-ATOM     58  OE2 GLU    45       1.630   9.150   6.150  1.00  0.00            
-ATOM     59  H   GLU    45       0.300  10.380   5.220  1.00  0.00            
-ATOM     60  HA  GLU    45       0.900  11.400   2.860  1.00  0.00            
-ATOM     61  HB2 GLU    45       0.980   8.740   3.770  1.00  0.00            
-ATOM     62  HB2 GLU    45       0.630   8.610   3.540  1.00  0.00            
-ATOM     63  HB3 GLU    45       1.110   8.970   2.230  1.00  0.00            
-ATOM     64  HB3 GLU    45       1.340   9.090   2.230  1.00  0.00            
-ATOM     65  HG2 GLU    45       2.870  10.100   4.140  1.00  0.00            
-ATOM     66  HG2 GLU    45       3.020   8.630   3.490  1.00  0.00            
-ATOM     67  HG3 GLU    45       3.230   8.860   3.260  1.00  0.00            
-ATOM     68  HG3 GLU    45       2.910  10.180   3.660  1.00  0.00            
-ATOM     69  N   ASP    46      -1.900   9.800   2.870  1.00  0.00            
-ATOM     70  CA  ASP    46      -3.140   9.710   2.170  1.00  0.00            
-ATOM     71  C   ASP    46      -3.810  11.070   2.040  1.00  0.00            
-ATOM     72  O   ASP    46      -4.430  11.340   1.010  1.00  0.00            
-ATOM     73  CB  ASP    46      -4.090   8.710   2.780  1.00  0.00            
-ATOM     74  CG  ASP    46      -3.760   7.250   2.650  1.00  0.00            
-ATOM     75  OD1 ASP    46      -2.760   6.960   1.950  1.00  0.00            
-ATOM     76  OD2 ASP    46      -4.460   6.360   3.210  1.00  0.00            
-ATOM     77  H   ASP    46      -1.800   9.380   3.620  1.00  0.00            
-ATOM     78  HA  ASP    46      -2.940   9.400   1.260  1.00  0.00            
-ATOM     79  HB2 ASP    46      -4.160   8.910   3.730  1.00  0.00            
-ATOM     80  HB3 ASP    46      -4.970   8.850   2.400  1.00  0.00            
-ATOM     81  N   PHE    47      -3.780  11.870   3.070  1.00  0.00            
-ATOM     82  CA  PHE    47      -4.400  13.190   2.990  1.00  0.00            
-ATOM     83  C   PHE    47      -3.820  14.000   1.860  1.00  0.00            
-ATOM     84  O   PHE    47      -4.520  14.630   1.080  1.00  0.00            
-ATOM     85  CB  PHE    47      -4.190  13.910   4.360  1.00  0.00            
-ATOM     86  CG  PHE    47      -4.890  15.270   4.430  1.00  0.00            
-ATOM     87  CD1 PHE    47      -4.380  16.380   3.840  1.00  0.00            
-ATOM     88  CD2 PHE    47      -6.100  15.350   5.090  1.00  0.00            
-ATOM     89  CE1 PHE    47      -5.010  17.580   3.860  1.00  0.00            
-ATOM     90  CE2 PHE    47      -6.760  16.540   5.120  1.00  0.00            
-ATOM     91  CZ  PHE    47      -6.240  17.650   4.500  1.00  0.00            
-ATOM     92  H   PHE    47      -3.390  11.630   3.800  1.00  0.00            
-ATOM     93  HA  PHE    47      -5.370  13.080   2.830  1.00  0.00            
-ATOM     94  HB2 PHE    47      -4.530  13.340   5.060  1.00  0.00            
-ATOM     95  HB3 PHE    47      -3.240  14.030   4.510  1.00  0.00            
-ATOM     96  HD1 PHE    47      -3.560  16.310   3.420  1.00  0.00            
-ATOM     97  HD2 PHE    47      -6.460  14.610   5.510  1.00  0.00            
-ATOM     98  HE1 PHE    47      -4.630  18.330   3.450  1.00  0.00            
-ATOM     99  HE2 PHE    47      -7.570  16.600   5.570  1.00  0.00            
-ATOM    100  HZ  PHE    47      -6.720  18.450   4.500  1.00  0.00            
-ATOM    101  N   LYS    48      -2.440  14.020   1.810  1.00  0.00            
-ATOM    102  CA  LYS    48      -1.810  14.770   0.750  1.00  0.00            
-ATOM    103  C   LYS    48      -2.190  14.230  -0.640  1.00  0.00            
-ATOM    104  O   LYS    48      -2.340  15.010  -1.560  1.00  0.00            
-ATOM    105  CB  LYS    48      -0.290  14.740   0.910  1.00  0.00            
-ATOM    106  CG  LYS    48       0.500  15.490  -0.160  1.00  0.00            
-ATOM    107  CD  LYS    48       2.000  15.460   0.010  1.00  0.00            
-ATOM    108  CE  LYS    48       2.640  15.550  -1.370  1.00  0.00            
-ATOM    109  NZ  LYS    48       4.120  15.430  -1.320  1.00  0.00            
-ATOM    110  H   LYS    48      -1.970  13.600   2.390  1.00  0.00            
-ATOM    111  HA  LYS    48      -2.110  15.700   0.820  1.00  0.00            
-ATOM    112  HB2 LYS    48      -0.070  15.120   1.770  1.00  0.00            
-ATOM    113  HB3 LYS    48      -0.000  13.820   0.910  1.00  0.00            
-ATOM    114  HG2 LYS    48       0.290  15.100  -1.030  1.00  0.00            
-ATOM    115  HG3 LYS    48       0.210  16.410  -0.180  1.00  0.00            
-ATOM    116  HD2 LYS    48       2.290  16.210   0.560  1.00  0.00            
-ATOM    117  HD3 LYS    48       2.270  14.640   0.450  1.00  0.00            
-ATOM    118  HE2 LYS    48       2.290  14.840  -1.930  1.00  0.00            
-ATOM    119  HE3 LYS    48       2.400  16.390  -1.780  1.00  0.00            
-ATOM    120  HZ1 LYS    48       4.450  15.450  -2.150  1.00  0.00            
-ATOM    121  HZ2 LYS    48       4.350  14.670  -0.930  1.00  0.00            
-ATOM    122  HZ3 LYS    48       4.460  16.120  -0.860  1.00  0.00            
-ATOM    123  N   ALA    49      -2.300  12.930  -0.780  1.00  0.00            
-ATOM    124  CA  ALA    49      -2.710  12.340  -2.050  1.00  0.00            
-ATOM    125  C   ALA    49      -4.120  12.790  -2.420  1.00  0.00            
-ATOM    126  O   ALA    49      -4.400  13.170  -3.570  1.00  0.00            
-ATOM    127  CB  ALA    49      -2.640  10.830  -1.970  1.00  0.00            
-ATOM    128  H   ALA    49      -2.130  12.420  -0.120  1.00  0.00            
-ATOM    129  HA  ALA    49      -2.090  12.650  -2.750  1.00  0.00            
-ATOM    130  HB1 ALA    49      -1.750  10.560  -1.740  1.00  0.00            
-ATOM    131  HB2 ALA    49      -2.890  10.460  -2.810  1.00  0.00            
-ATOM    132  HB3 ALA    49      -3.250  10.520  -1.290  1.00  0.00            
-ATOM    133  N   VAL    50      -5.040  12.700  -1.460  1.00  0.00            
-ATOM    134  CA  VAL    50      -6.460  13.030  -1.750  1.00  0.00            
-ATOM    135  C   VAL    50      -6.650  14.520  -2.040  1.00  0.00            
-ATOM    136  O   VAL    50      -7.310  14.910  -3.030  1.00  0.00            
-ATOM    137  CB  VAL    50      -7.370  12.560  -0.620  1.00  0.00            
-ATOM    138  CG1 VAL    50      -8.790  13.090  -0.800  1.00  0.00            
-ATOM    139  CG2 VAL    50      -7.410  11.010  -0.550  1.00  0.00            
-ATOM    140  H   VAL    50      -4.810  12.450  -0.660  1.00  0.00            
-ATOM    141  HA  VAL    50      -6.720  12.540  -2.560  1.00  0.00            
-ATOM    142  HB  VAL    50      -7.020  12.890   0.230  1.00  0.00            
-ATOM    143 1HG1 VAL    50      -9.340  12.790  -0.070  1.00  0.00            
-ATOM    144 2HG1 VAL    50      -9.150  12.780  -1.630  1.00  0.00            
-ATOM    145 3HG1 VAL    50      -8.770  14.050  -0.800  1.00  0.00            
-ATOM    146 1HG2 VAL    50      -6.510  10.680  -0.440  1.00  0.00            
-ATOM    147 2HG2 VAL    50      -7.780  10.660  -1.370  1.00  0.00            
-ATOM    148 3HG2 VAL    50      -7.950  10.740   0.190  1.00  0.00            
-ATOM    149  N   PHE    51      -6.050  15.380  -1.220  1.00  0.00            
-ATOM    150  CA  PHE    51      -6.350  16.810  -1.320  1.00  0.00            
-ATOM    151  C   PHE    51      -5.280  17.630  -2.050  1.00  0.00            
-ATOM    152  O   PHE    51      -5.520  18.830  -2.260  1.00  0.00            
-ATOM    153  CB  PHE    51      -6.540  17.400   0.140  1.00  0.00            
-ATOM    154  CG  PHE    51      -7.800  16.780   0.760  1.00  0.00            
-ATOM    155  CD1 PHE    51      -9.030  17.180   0.300  1.00  0.00            
-ATOM    156  CD2 PHE    51      -7.750  15.830   1.740  1.00  0.00            
-ATOM    157  CE1 PHE    51     -10.200  16.640   0.790  1.00  0.00            
-ATOM    158  CE2 PHE    51      -8.920  15.250   2.280  1.00  0.00            
-ATOM    159  CZ  PHE    51     -10.150  15.670   1.810  1.00  0.00            
-ATOM    160  H   PHE    51      -5.490  15.100  -0.640  1.00  0.00            
-ATOM    161  HA  PHE    51      -7.190  16.910  -1.800  1.00  0.00            
-ATOM    162  HB2 PHE    51      -5.760  17.190   0.680  1.00  0.00            
-ATOM    163  HB3 PHE    51      -6.630  18.360   0.090  1.00  0.00            
-ATOM    164  HD1 PHE    51      -9.080  17.840  -0.360  1.00  0.00            
-ATOM    165  HD2 PHE    51      -6.930  15.560   2.070  1.00  0.00            
-ATOM    166  HE1 PHE    51     -11.020  16.920   0.450  1.00  0.00            
-ATOM    167  HE2 PHE    51      -8.860  14.590   2.930  1.00  0.00            
-ATOM    168  HZ  PHE    51     -10.940  15.330   2.160  1.00  0.00            
-ATOM    169  N   GLY    52      -4.160  17.020  -2.400  1.00  0.00            
-ATOM    170  CA  GLY    52      -3.150  17.730  -3.160  1.00  0.00            
-ATOM    171  C   GLY    52      -2.340  18.750  -2.440  1.00  0.00            
-ATOM    172  O   GLY    52      -1.710  19.620  -3.070  1.00  0.00            
-ATOM    173  H   GLY    52      -4.030  16.200  -2.180  1.00  0.00            
-ATOM    174  HA2 GLY    52      -2.550  17.080  -3.540  1.00  0.00            
-ATOM    175  HA3 GLY    52      -3.590  18.180  -3.900  1.00  0.00            
-ATOM    176  N   MET    53      -2.320  18.670  -1.100  1.00  0.00            
-ATOM    177  CA  MET    53      -1.540  19.560  -0.260  1.00  0.00            
-ATOM    178  C   MET    53      -1.480  18.930   1.120  1.00  0.00            
-ATOM    179  O   MET    53      -2.280  18.010   1.410  1.00  0.00            
-ATOM    180  CB  MET    53      -2.110  20.970  -0.230  1.00  0.00            
-ATOM    181  CG  MET    53      -3.420  21.070   0.540  1.00  0.00            
-ATOM    182  SD  MET    53      -4.170  22.710   0.460  1.00  0.00            
-ATOM    183  CE  MET    53      -4.810  22.710  -1.190  1.00  0.00            
-ATOM    184  H   MET    53      -2.800  18.060  -0.720  1.00  0.00            
-ATOM    185  HA  MET    53      -0.630  19.600  -0.620  1.00  0.00            
-ATOM    186  HB2 MET    53      -1.460  21.570   0.170  1.00  0.00            
-ATOM    187  HB3 MET    53      -2.260  21.270  -1.140  1.00  0.00            
-ATOM    188  HG2 MET    53      -4.040  20.420   0.180  1.00  0.00            
-ATOM    189  HG3 MET    53      -3.250  20.840   1.470  1.00  0.00            
-ATOM    190  HE1 MET    53      -5.240  23.540  -1.370  1.00  0.00            
-ATOM    191  HE2 MET    53      -5.440  21.990  -1.290  1.00  0.00            
-ATOM    192  HE3 MET    53      -4.090  22.580  -1.810  1.00  0.00            
-ATOM    193  N   THR    54      -0.580  19.400   1.950  1.00  0.00            
-ATOM    194  CA  THR    54      -0.520  18.890   3.300  1.00  0.00            
-ATOM    195  C   THR    54      -1.710  19.350   4.170  1.00  0.00            
-ATOM    196  O   THR    54      -2.380  20.350   3.860  1.00  0.00            
-ATOM    197  CB  THR    54       0.790  19.270   4.010  1.00  0.00            
-ATOM    198  OG1 THR    54       0.810  20.710   4.040  1.00  0.00            
-ATOM    199  CG2 THR    54       2.070  18.800   3.290  1.00  0.00            
-ATOM    200  H   THR    54      -0.040  20.010   1.690  1.00  0.00            
-ATOM    201  HA  THR    54      -0.550  17.910   3.250  1.00  0.00            
-ATOM    202  HB  THR    54       0.790  18.930   4.920  1.00  0.00            
-ATOM    203  HG1 THR    54       1.490  20.960   4.420  1.00  0.00            
-ATOM    204 1HG2 THR    54       2.840  19.070   3.790  1.00  0.00            
-ATOM    205 2HG2 THR    54       2.100  19.190   2.410  1.00  0.00            
-ATOM    206 3HG2 THR    54       2.050  17.840   3.210  1.00  0.00            
-ATOM    207  N   ARG    55      -1.890  18.680   5.280  1.00  0.00            
-ATOM    208  CA  ARG    55      -2.840  19.160   6.290  1.00  0.00            
-ATOM    209  C   ARG    55      -2.560  20.590   6.730  1.00  0.00            
-ATOM    210  O   ARG    55      -3.490  21.360   6.900  1.00  0.00            
-ATOM    211  CB  ARG    55      -2.780  18.310   7.530  1.00  0.00            
-ATOM    212  CG  ARG    55      -3.220  16.900   7.410  1.00  0.00            
-ATOM    213  CD  ARG    55      -3.400  16.380   8.870  1.00  0.00            
-ATOM    214  NE  ARG    55      -3.610  14.950   8.600  1.00  0.00            
-ATOM    215  CZ  ARG    55      -4.840  14.470   8.470  1.00  0.00            
-ATOM    216  NH1 ARG    55      -5.930  15.220   8.610  1.00  0.00            
-ATOM    217  NH2 ARG    55      -4.930  13.190   8.190  1.00  0.00            
-ATOM    218  H   ARG    55      -1.460  17.960   5.410  1.00  0.00            
-ATOM    219  HA  ARG    55      -3.740  19.110   5.920  1.00  0.00            
-ATOM    220  HB2 ARG    55      -1.870  18.310   7.860  1.00  0.00            
-ATOM    221  HB3 ARG    55      -3.330  18.730   8.220  1.00  0.00            
-ATOM    222  HG2 ARG    55      -4.060  16.840   6.930  1.00  0.00            
-ATOM    223  HG3 ARG    55      -2.550  16.370   6.950  1.00  0.00            
-ATOM    224  HD2 ARG    55      -2.610  16.530   9.410  1.00  0.00            
-ATOM    225  HD3 ARG    55      -4.180  16.780   9.300  1.00  0.00            
-ATOM    226  HE  ARG    55      -2.930  14.430   8.520  1.00  0.00            
-ATOM    227 1HH1 ARG    55      -6.710  14.880   8.510  1.00  0.00            
-ATOM    228 2HH1 ARG    55      -5.860  16.060   8.790  1.00  0.00            
-ATOM    229 1HH2 ARG    55      -5.700  12.820   8.090  1.00  0.00            
-ATOM    230 2HH2 ARG    55      -4.210  12.720   8.110  1.00  0.00            
-ATOM    231  N   SER    56      -1.280  20.890   6.920  1.00  0.00            
-ATOM    232  CA  SER    56      -0.950  22.230   7.340  1.00  0.00            
-ATOM    233  C   SER    56      -1.420  23.250   6.310  1.00  0.00            
-ATOM    234  O   SER    56      -1.890  24.320   6.670  1.00  0.00            
-ATOM    235  CB  SER    56       0.570  22.310   7.530  1.00  0.00            
-ATOM    236  CB  SER    56       0.560  22.370   7.580  1.00  0.00            
-ATOM    237  OG  SER    56       0.810  23.600   8.050  1.00  0.00            
-ATOM    238  OG  SER    56       1.330  22.440   6.400  1.00  0.00            
-ATOM    239  H   SER    56      -0.670  20.300   6.800  1.00  0.00            
-ATOM    240  HA  SER    56      -1.390  22.410   8.200  1.00  0.00            
-ATOM    241  HB2 SER    56       0.880  21.630   8.150  1.00  0.00            
-ATOM    242  HB2 SER    56       0.720  23.170   8.110  1.00  0.00            
-ATOM    243  HB3 SER    56       1.030  22.190   6.690  1.00  0.00            
-ATOM    244  HB3 SER    56       0.860  21.610   8.100  1.00  0.00            
-ATOM    245  HG  SER    56       0.570  24.160   7.500  1.00  0.00            
-ATOM    246  HG  SER    56       1.210  21.770   5.960  1.00  0.00            
-ATOM    247  N   ALA    57      -1.180  22.970   5.030  1.00  0.00            
-ATOM    248  CA  ALA    57      -1.610  23.890   3.990  1.00  0.00            
-ATOM    249  C   ALA    57      -3.100  24.060   3.980  1.00  0.00            
-ATOM    250  O   ALA    57      -3.670  25.160   3.850  1.00  0.00            
-ATOM    251  CB  ALA    57      -1.080  23.340   2.650  1.00  0.00            
-ATOM    252  H   ALA    57      -0.780  22.240   4.820  1.00  0.00            
-ATOM    253  HA  ALA    57      -1.190  24.760   4.150  1.00  0.00            
-ATOM    254  HB1 ALA    57      -0.130  23.240   2.690  1.00  0.00            
-ATOM    255  HB2 ALA    57      -1.310  23.940   1.940  1.00  0.00            
-ATOM    256  HB3 ALA    57      -1.480  22.480   2.480  1.00  0.00            
-ATOM    257  N   PHE    58      -3.780  22.890   4.030  1.00  0.00            
-ATOM    258  CA  PHE    58      -5.250  22.890   3.950  1.00  0.00            
-ATOM    259  C   PHE    58      -5.890  23.700   5.060  1.00  0.00            
-ATOM    260  O   PHE    58      -6.920  24.360   4.880  1.00  0.00            
-ATOM    261  CB  PHE    58      -5.670  21.410   3.940  1.00  0.00            
-ATOM    262  CG  PHE    58      -7.110  21.100   3.610  1.00  0.00            
-ATOM    263  CD1 PHE    58      -8.110  20.970   4.540  1.00  0.00            
-ATOM    264  CD2 PHE    58      -7.460  20.910   2.290  1.00  0.00            
-ATOM    265  CE1 PHE    58      -9.380  20.580   4.190  1.00  0.00            
-ATOM    266  CE2 PHE    58      -8.700  20.540   1.880  1.00  0.00            
-ATOM    267  CZ  PHE    58      -9.680  20.380   2.860  1.00  0.00            
-ATOM    268  H   PHE    58      -3.350  22.150   4.110  1.00  0.00            
-ATOM    269  HA  PHE    58      -5.510  23.290   3.090  1.00  0.00            
-ATOM    270  HB2 PHE    58      -5.100  20.940   3.300  1.00  0.00            
-ATOM    271  HB3 PHE    58      -5.480  21.040   4.820  1.00  0.00            
-ATOM    272  HD1 PHE    58      -7.920  21.140   5.440  1.00  0.00            
-ATOM    273  HD2 PHE    58      -6.810  21.030   1.640  1.00  0.00            
-ATOM    274  HE1 PHE    58     -10.030  20.460   4.840  1.00  0.00            
-ATOM    275  HE2 PHE    58      -8.890  20.390   0.980  1.00  0.00            
-ATOM    276  HZ  PHE    58     -10.540  20.140   2.620  1.00  0.00            
-ATOM    277  N   ALA    59      -5.240  23.660   6.240  1.00  0.00            
-ATOM    278  CA  ALA    59      -5.740  24.330   7.390  1.00  0.00            
-ATOM    279  C   ALA    59      -5.720  25.860   7.250  1.00  0.00            
-ATOM    280  O   ALA    59      -6.360  26.580   8.030  1.00  0.00            
-ATOM    281  CB  ALA    59      -4.970  23.870   8.630  1.00  0.00            
-ATOM    282  H   ALA    59      -4.510  23.210   6.300  1.00  0.00            
-ATOM    283  HA  ALA    59      -6.680  24.060   7.510  1.00  0.00            
-ATOM    284  HB1 ALA    59      -5.010  22.910   8.690  1.00  0.00            
-ATOM    285  HB2 ALA    59      -5.370  24.260   9.420  1.00  0.00            
-ATOM    286  HB3 ALA    59      -4.060  24.160   8.560  1.00  0.00            
-ATOM    287  N   ASN    60      -4.990  26.380   6.260  1.00  0.00            
-ATOM    288  CA  ASN    60      -4.990  27.810   5.960  1.00  0.00            
-ATOM    289  C   ASN    60      -6.160  28.260   5.070  1.00  0.00            
-ATOM    290  O   ASN    60      -6.370  29.470   4.960  1.00  0.00            
-ATOM    291  CB  ASN    60      -3.670  28.240   5.300  1.00  0.00            
-ATOM    292  CG  ASN    60      -2.450  28.170   6.210  1.00  0.00            
-ATOM    293  OD1 ASN    60      -2.590  28.080   7.430  1.00  0.00            
-ATOM    294  ND2 ASN    60      -1.230  28.310   5.670  1.00  0.00            
-ATOM    295  H   ASN    60      -4.500  25.850   5.780  1.00  0.00            
-ATOM    296  HA  ASN    60      -5.070  28.280   6.810  1.00  0.00            
-ATOM    297  HB2 ASN    60      -3.500  27.680   4.530  1.00  0.00            
-ATOM    298  HB3 ASN    60      -3.760  29.150   4.990  1.00  0.00            
-ATOM    299 1HD2 ASN    60      -0.540  28.330   6.180  1.00  0.00            
-ATOM    300 2HD2 ASN    60      -1.140  28.380   4.820  1.00  0.00            
-ATOM    301  N   LEU    61      -6.890  27.340   4.490  1.00  0.00            
-ATOM    302  CA  LEU    61      -8.010  27.710   3.660  1.00  0.00            
-ATOM    303  C   LEU    61      -9.160  28.160   4.530  1.00  0.00            
-ATOM    304  O   LEU    61      -9.260  27.800   5.720  1.00  0.00            
-ATOM    305  CB  LEU    61      -8.410  26.530   2.780  1.00  0.00            
-ATOM    306  CG  LEU    61      -7.360  25.990   1.850  1.00  0.00            
-ATOM    307  CD1 LEU    61      -7.850  24.720   1.200  1.00  0.00            
-ATOM    308  CD2 LEU    61      -7.000  27.010   0.790  1.00  0.00            
-ATOM    309  H   LEU    61      -6.700  26.510   4.610  1.00  0.00            
-ATOM    310  HA  LEU    61      -7.740  28.450   3.090  1.00  0.00            
-ATOM    311  HB2 LEU    61      -8.700  25.810   3.360  1.00  0.00            
-ATOM    312  HB3 LEU    61      -9.180  26.800   2.250  1.00  0.00            
-ATOM    313  HG  LEU    61      -6.550  25.780   2.370  1.00  0.00            
-ATOM    314 1HD1 LEU    61      -7.180  24.380   0.610  1.00  0.00            
-ATOM    315 2HD1 LEU    61      -8.650  24.900   0.710  1.00  0.00            
-ATOM    316 3HD1 LEU    61      -8.040  24.070   1.880  1.00  0.00            
-ATOM    317 1HD2 LEU    61      -6.320  26.640   0.210  1.00  0.00            
-ATOM    318 2HD2 LEU    61      -6.660  27.800   1.210  1.00  0.00            
-ATOM    319 3HD2 LEU    61      -7.780  27.220   0.270  1.00  0.00            
-ATOM    320  N   PRO    62     -10.120  28.920   3.990  1.00  0.00            
-ATOM    321  CA  PRO    62     -11.340  29.280   4.780  1.00  0.00            
-ATOM    322  C   PRO    62     -12.000  28.050   5.330  1.00  0.00            
-ATOM    323  O   PRO    62     -12.010  26.970   4.690  1.00  0.00            
-ATOM    324  CB  PRO    62     -12.230  30.000   3.750  1.00  0.00            
-ATOM    325  CG  PRO    62     -11.270  30.540   2.730  1.00  0.00            
-ATOM    326  CD  PRO    62     -10.180  29.490   2.630  1.00  0.00            
-ATOM    327  HA  PRO    62     -11.100  29.900   5.500  1.00  0.00            
-ATOM    328  HB2 PRO    62     -12.860  29.380   3.340  1.00  0.00            
-ATOM    329  HB3 PRO    62     -12.730  30.720   4.170  1.00  0.00            
-ATOM    330  HG2 PRO    62     -11.710  30.670   1.870  1.00  0.00            
-ATOM    331  HG3 PRO    62     -10.900  31.390   3.020  1.00  0.00            
-ATOM    332  HD2 PRO    62     -10.410  28.820   1.980  1.00  0.00            
-ATOM    333  HD3 PRO    62      -9.330  29.890   2.380  1.00  0.00            
-ATOM    334  N   LEU    63     -12.590  28.160   6.490  1.00  0.00            
-ATOM    335  CA  LEU    63     -13.210  26.990   7.100  1.00  0.00            
-ATOM    336  C   LEU    63     -14.300  26.400   6.230  1.00  0.00            
-ATOM    337  O   LEU    63     -14.430  25.180   6.140  1.00  0.00            
-ATOM    338  CB  LEU    63     -13.750  27.300   8.490  1.00  0.00            
-ATOM    339  CG  LEU    63     -12.720  27.850   9.470  1.00  0.00            
-ATOM    340  CD1 LEU    63     -13.270  27.930  10.890  1.00  0.00            
-ATOM    341  CD2 LEU    63     -11.430  27.030   9.480  1.00  0.00            
-ATOM    342  H   LEU    63     -12.620  28.910   6.890  1.00  0.00            
-ATOM    343  HA  LEU    63     -12.510  26.310   7.200  1.00  0.00            
-ATOM    344  HB2 LEU    63     -14.470  27.940   8.410  1.00  0.00            
-ATOM    345  HB3 LEU    63     -14.130  26.480   8.860  1.00  0.00            
-ATOM    346  HG  LEU    63     -12.500  28.760   9.190  1.00  0.00            
-ATOM    347 1HD1 LEU    63     -12.600  28.280  11.480  1.00  0.00            
-ATOM    348 2HD1 LEU    63     -13.530  27.050  11.180  1.00  0.00            
-ATOM    349 3HD1 LEU    63     -14.040  28.500  10.900  1.00  0.00            
-ATOM    350 1HD2 LEU    63     -11.070  26.990   8.590  1.00  0.00            
-ATOM    351 2HD2 LEU    63     -11.610  26.150   9.800  1.00  0.00            
-ATOM    352 3HD2 LEU    63     -10.790  27.460  10.060  1.00  0.00            
-ATOM    353  N   TRP    64     -15.140  27.210   5.630  1.00  0.00            
-ATOM    354  CA  TRP    64     -16.210  26.690   4.790  1.00  0.00            
-ATOM    355  C   TRP    64     -15.630  25.940   3.610  1.00  0.00            
-ATOM    356  O   TRP    64     -16.220  24.980   3.100  1.00  0.00            
-ATOM    357  CB  TRP    64     -17.200  27.740   4.300  1.00  0.00            
-ATOM    358  CB  TRP    64     -17.070  27.880   4.300  1.00  0.00            
-ATOM    359  CG  TRP    64     -16.500  28.720   3.430  1.00  0.00            
-ATOM    360  CG  TRP    64     -18.030  28.190   5.430  1.00  0.00            
-ATOM    361  CD1 TRP    64     -15.960  29.930   3.770  1.00  0.00            
-ATOM    362  CD1 TRP    64     -17.800  29.050   6.460  1.00  0.00            
-ATOM    363  CD2 TRP    64     -16.260  28.550   2.030  1.00  0.00            
-ATOM    364  CD2 TRP    64     -19.330  27.640   5.650  1.00  0.00            
-ATOM    365  NE1 TRP    64     -15.390  30.570   2.720  1.00  0.00            
-ATOM    366  NE1 TRP    64     -18.870  29.080   7.300  1.00  0.00            
-ATOM    367  CE2 TRP    64     -15.570  29.710   1.620  1.00  0.00            
-ATOM    368  CE2 TRP    64     -19.830  28.220   6.820  1.00  0.00            
-ATOM    369  CE3 TRP    64     -16.580  27.520   1.130  1.00  0.00            
-ATOM    370  CE3 TRP    64     -20.110  26.720   4.950  1.00  0.00            
-ATOM    371  CZ2 TRP    64     -15.180  29.850   0.270  1.00  0.00            
-ATOM    372  CZ2 TRP    64     -21.090  27.900   7.320  1.00  0.00            
-ATOM    373  CZ3 TRP    64     -16.180  27.680  -0.190  1.00  0.00            
-ATOM    374  CZ3 TRP    64     -21.360  26.390   5.440  1.00  0.00            
-ATOM    375  CH2 TRP    64     -15.490  28.840  -0.590  1.00  0.00            
-ATOM    376  CH2 TRP    64     -21.840  26.980   6.610  1.00  0.00            
-ATOM    377  H   TRP    64     -15.060  28.060   5.740  1.00  0.00            
-ATOM    378  HA  TRP    64     -16.710  26.040   5.330  1.00  0.00            
-ATOM    379  HB2 TRP    64     -17.910  27.310   3.800  1.00  0.00            
-ATOM    380  HB2 TRP    64     -16.510  28.650   4.110  1.00  0.00            
-ATOM    381  HB3 TRP    64     -17.600  28.200   5.060  1.00  0.00            
-ATOM    382  HB3 TRP    64     -17.550  27.640   3.500  1.00  0.00            
-ATOM    383  HD1 TRP    64     -15.990  30.280   4.630  1.00  0.00            
-ATOM    384  HD1 TRP    64     -17.030  29.550   6.570  1.00  0.00            
-ATOM    385  HE1 TRP    64     -15.010  31.340   2.730  1.00  0.00            
-ATOM    386  HE1 TRP    64     -18.940  29.560   8.010  1.00  0.00            
-ATOM    387  HE3 TRP    64     -17.010  26.810   1.340  1.00  0.00            
-ATOM    388  HE3 TRP    64     -19.790  26.320   4.170  1.00  0.00            
-ATOM    389  HZ2 TRP    64     -14.700  30.690   0.050  1.00  0.00            
-ATOM    390  HZ2 TRP    64     -21.380  28.310   8.110  1.00  0.00            
-ATOM    391  HZ3 TRP    64     -16.320  27.150  -0.890  1.00  0.00            
-ATOM    392  HZ3 TRP    64     -21.920  25.800   5.040  1.00  0.00            
-ATOM    393  HH2 TRP    64     -15.190  29.070  -1.490  1.00  0.00            
-ATOM    394  HH2 TRP    64     -22.670  26.800   6.980  1.00  0.00            
-ATOM    395  N   LYS    65     -14.490  26.390   3.130  1.00  0.00            
-ATOM    396  CA  LYS    65     -13.840  25.750   1.970  1.00  0.00            
-ATOM    397  C   LYS    65     -13.240  24.410   2.340  1.00  0.00            
-ATOM    398  O   LYS    65     -13.320  23.450   1.600  1.00  0.00            
-ATOM    399  CB  LYS    65     -12.800  26.650   1.350  1.00  0.00            
-ATOM    400  CG  LYS    65     -12.320  26.140   0.010  1.00  0.00            
-ATOM    401  CD  LYS    65     -11.810  27.210  -0.900  1.00  0.00            
-ATOM    402  CE  LYS    65     -11.760  26.740  -2.340  1.00  0.00            
-ATOM    403  NZ  LYS    65     -11.210  27.820  -3.170  1.00  0.00            
-ATOM    404  H   LYS    65     -14.100  27.060   3.510  1.00  0.00            
-ATOM    405  HA  LYS    65     -14.530  25.580   1.290  1.00  0.00            
-ATOM    406  HB2 LYS    65     -13.180  27.540   1.230  1.00  0.00            
-ATOM    407  HB3 LYS    65     -12.050  26.720   1.950  1.00  0.00            
-ATOM    408  HG2 LYS    65     -11.610  25.490   0.160  1.00  0.00            
-ATOM    409  HG3 LYS    65     -13.050  25.680  -0.430  1.00  0.00            
-ATOM    410  HD2 LYS    65     -12.380  27.990  -0.830  1.00  0.00            
-ATOM    411  HD3 LYS    65     -10.920  27.470  -0.620  1.00  0.00            
-ATOM    412  HE2 LYS    65     -11.190  25.960  -2.410  1.00  0.00            
-ATOM    413  HE3 LYS    65     -12.650  26.510  -2.650  1.00  0.00            
-ATOM    414  HZ1 LYS    65     -11.180  27.560  -4.020  1.00  0.00            
-ATOM    415  HZ2 LYS    65     -10.390  28.030  -2.900  1.00  0.00            
-ATOM    416  HZ3 LYS    65     -11.740  28.540  -3.100  1.00  0.00            
-ATOM    417  N   GLN    66     -12.620  24.340   3.540  1.00  0.00            
-ATOM    418  CA  GLN    66     -12.150  23.040   4.030  1.00  0.00            
-ATOM    419  C   GLN    66     -13.310  22.060   4.110  1.00  0.00            
-ATOM    420  O   GLN    66     -13.190  20.910   3.670  1.00  0.00            
-ATOM    421  CB  GLN    66     -11.540  23.190   5.400  1.00  0.00            
-ATOM    422  CG  GLN    66     -10.270  24.040   5.450  1.00  0.00            
-ATOM    423  CD  GLN    66      -9.720  24.140   6.840  1.00  0.00            
-ATOM    424  OE1 GLN    66      -9.660  23.150   7.570  1.00  0.00            
-ATOM    425  NE2 GLN    66      -9.280  25.340   7.220  1.00  0.00            
-ATOM    426  H   GLN    66     -12.490  25.050   4.010  1.00  0.00            
-ATOM    427  HA  GLN    66     -11.470  22.680   3.420  1.00  0.00            
-ATOM    428  HB2 GLN    66     -12.200  23.590   5.990  1.00  0.00            
-ATOM    429  HB3 GLN    66     -11.340  22.310   5.740  1.00  0.00            
-ATOM    430  HG2 GLN    66      -9.600  23.640   4.870  1.00  0.00            
-ATOM    431  HG3 GLN    66     -10.460  24.930   5.110  1.00  0.00            
-ATOM    432 1HE2 GLN    66      -8.930  25.450   8.000  1.00  0.00            
-ATOM    433 2HE2 GLN    66      -9.330  26.010   6.680  1.00  0.00            
-ATOM    434  N   GLN    67     -14.450  22.500   4.640  1.00  0.00            
-ATOM    435  CA  GLN    67     -15.620  21.640   4.730  1.00  0.00            
-ATOM    436  C   GLN    67     -16.060  21.190   3.340  1.00  0.00            
-ATOM    437  O   GLN    67     -16.330  20.020   3.100  1.00  0.00            
-ATOM    438  CB  GLN    67     -16.770  22.290   5.510  1.00  0.00            
-ATOM    439  CG  GLN    67     -17.960  21.370   5.640  1.00  0.00            
-ATOM    440  CD  GLN    67     -19.190  22.000   6.290  1.00  0.00            
-ATOM    441  OE1 GLN    67     -19.610  23.080   5.890  1.00  0.00            
-ATOM    442  NE2 GLN    67     -19.740  21.340   7.290  1.00  0.00            
-ATOM    443  H   GLN    67     -14.500  23.310   4.930  1.00  0.00            
-ATOM    444  HA  GLN    67     -15.360  20.830   5.230  1.00  0.00            
-ATOM    445  HB2 GLN    67     -16.450  22.530   6.400  1.00  0.00            
-ATOM    446  HB3 GLN    67     -17.040  23.100   5.060  1.00  0.00            
-ATOM    447  HG2 GLN    67     -18.210  21.060   4.750  1.00  0.00            
-ATOM    448  HG3 GLN    67     -17.700  20.590   6.160  1.00  0.00            
-ATOM    449 1HE2 GLN    67     -20.430  21.660   7.690  1.00  0.00            
-ATOM    450 2HE2 GLN    67     -19.410  20.590   7.540  1.00  0.00            
-ATOM    451  N   HIS    68     -16.170  22.130   2.420  1.00  0.00            
-ATOM    452  CA  HIS    68     -16.580  21.830   1.050  1.00  0.00            
-ATOM    453  C   HIS    68     -15.660  20.830   0.390  1.00  0.00            
-ATOM    454  O   HIS    68     -16.110  19.870  -0.230  1.00  0.00            
-ATOM    455  CB  HIS    68     -16.500  23.120   0.220  1.00  0.00            
-ATOM    456  CB  HIS    68     -16.710  23.130   0.260  1.00  0.00            
-ATOM    457  CG  HIS    68     -16.360  23.110  -1.270  1.00  0.00            
-ATOM    458  CG  HIS    68     -17.490  22.690  -0.940  1.00  0.00            
-ATOM    459  ND1 HIS    68     -15.360  23.470  -2.140  1.00  0.00            
-ATOM    460  ND1 HIS    68     -17.090  23.010  -2.210  1.00  0.00            
-ATOM    461  CD2 HIS    68     -17.320  22.630  -2.110  1.00  0.00            
-ATOM    462  CD2 HIS    68     -18.570  21.920  -1.100  1.00  0.00            
-ATOM    463  CE1 HIS    68     -15.660  23.290  -3.400  1.00  0.00            
-ATOM    464  CE1 HIS    68     -17.960  22.490  -3.060  1.00  0.00            
-ATOM    465  NE2 HIS    68     -16.880  22.780  -3.390  1.00  0.00            
-ATOM    466  NE2 HIS    68     -18.910  21.800  -2.400  1.00  0.00            
-ATOM    467  H   HIS    68     -16.000  22.950   2.630  1.00  0.00            
-ATOM    468  HA  HIS    68     -17.490  21.490   1.050  1.00  0.00            
-ATOM    469  HB2 HIS    68     -17.300  23.630   0.420  1.00  0.00            
-ATOM    470  HB2 HIS    68     -17.190  23.810   0.770  1.00  0.00            
-ATOM    471  HB3 HIS    68     -15.750  23.630   0.560  1.00  0.00            
-ATOM    472  HB3 HIS    68     -15.840  23.480   0.010  1.00  0.00            
-ATOM    473  HD1 HIS    68     -14.610  23.780  -1.880  1.00  0.00            
-ATOM    474  HD1 HIS    68     -16.400  23.470  -2.430  1.00  0.00            
-ATOM    475  HD2 HIS    68     -18.140  22.270  -1.850  1.00  0.00            
-ATOM    476  HD2 HIS    68     -19.030  21.520  -0.400  1.00  0.00            
-ATOM    477  HE1 HIS    68     -15.130  23.470  -4.150  1.00  0.00            
-ATOM    478  HE1 HIS    68     -17.930  22.590  -3.980  1.00  0.00            
-ATOM    479  N   LEU    69     -14.350  21.050   0.490  1.00  0.00            
-ATOM    480  CA  LEU    69     -13.420  20.190  -0.210  1.00  0.00            
-ATOM    481  C   LEU    69     -13.470  18.790   0.350  1.00  0.00            
-ATOM    482  O   LEU    69     -13.360  17.800  -0.400  1.00  0.00            
-ATOM    483  CB  LEU    69     -11.990  20.780  -0.170  1.00  0.00            
-ATOM    484  CG  LEU    69     -11.770  22.080  -0.980  1.00  0.00            
-ATOM    485  CD1 LEU    69     -10.420  22.710  -0.640  1.00  0.00            
-ATOM    486  CD2 LEU    69     -11.920  21.880  -2.460  1.00  0.00            
-ATOM    487  H   LEU    69     -14.060  21.710   0.970  1.00  0.00            
-ATOM    488  HA  LEU    69     -13.700  20.150  -1.150  1.00  0.00            
-ATOM    489  HB2 LEU    69     -11.760  20.960   0.750  1.00  0.00            
-ATOM    490  HB3 LEU    69     -11.380  20.110  -0.500  1.00  0.00            
-ATOM    491  HG  LEU    69     -12.460  22.720  -0.710  1.00  0.00            
-ATOM    492 1HD1 LEU    69     -10.350  22.820   0.320  1.00  0.00            
-ATOM    493 2HD1 LEU    69     -10.340  23.560  -1.060  1.00  0.00            
-ATOM    494 3HD1 LEU    69      -9.710  22.130  -0.940  1.00  0.00            
-ATOM    495 1HD2 LEU    69     -12.780  21.480  -2.640  1.00  0.00            
-ATOM    496 2HD2 LEU    69     -11.230  21.290  -2.770  1.00  0.00            
-ATOM    497 3HD2 LEU    69     -11.850  22.720  -2.910  1.00  0.00            
-ATOM    498  N   LYS    70     -13.600  18.670   1.650  1.00  0.00            
-ATOM    499  CA  LYS    70     -13.730  17.360   2.260  1.00  0.00            
-ATOM    500  C   LYS    70     -15.030  16.660   1.830  1.00  0.00            
-ATOM    501  O   LYS    70     -15.040  15.490   1.420  1.00  0.00            
-ATOM    502  CB  LYS    70     -13.640  17.420   3.780  1.00  0.00            
-ATOM    503  CG  LYS    70     -12.240  17.730   4.230  1.00  0.00            
-ATOM    504  CD  LYS    70     -12.070  17.610   5.710  1.00  0.00            
-ATOM    505  CE  LYS    70     -10.970  16.780   6.230  1.00  0.00            
-ATOM    506  NZ  LYS    70     -10.790  17.210   7.640  1.00  0.00            
-ATOM    507  H   LYS    70     -13.620  19.380   2.150  1.00  0.00            
-ATOM    508  HA  LYS    70     -12.980  16.820   1.940  1.00  0.00            
-ATOM    509  HB2 LYS    70     -14.240  18.100   4.110  1.00  0.00            
-ATOM    510  HB3 LYS    70     -13.910  16.560   4.150  1.00  0.00            
-ATOM    511  HG2 LYS    70     -11.620  17.120   3.790  1.00  0.00            
-ATOM    512  HG3 LYS    70     -12.010  18.630   3.960  1.00  0.00            
-ATOM    513  HD2 LYS    70     -11.970  18.500   6.060  1.00  0.00            
-ATOM    514  HD3 LYS    70     -12.900  17.250   6.060  1.00  0.00            
-ATOM    515  HE2 LYS    70     -11.200  15.840   6.180  1.00  0.00            
-ATOM    516  HE3 LYS    70     -10.160  16.930   5.720  1.00  0.00            
-ATOM    517  HZ1 LYS    70     -10.130  16.740   8.010  1.00  0.00            
-ATOM    518  HZ2 LYS    70     -11.540  17.070   8.090  1.00  0.00            
-ATOM    519  HZ3 LYS    70     -10.580  18.080   7.660  1.00  0.00            
-ATOM    520  N   LYS    71     -16.150  17.370   1.870  1.00  0.00            
-ATOM    521  CA  LYS    71     -17.420  16.760   1.470  1.00  0.00            
-ATOM    522  C   LYS    71     -17.390  16.350  -0.010  1.00  0.00            
-ATOM    523  O   LYS    71     -17.960  15.320  -0.360  1.00  0.00            
-ATOM    524  CB  LYS    71     -18.580  17.690   1.830  1.00  0.00            
-ATOM    525  CG  LYS    71     -18.750  17.720   3.380  1.00  0.00            
-ATOM    526  CD  LYS    71     -19.960  18.420   3.930  1.00  0.00            
-ATOM    527  CE  LYS    71     -20.270  18.230   5.410  1.00  0.00            
-ATOM    528  NZ  LYS    71     -21.650  18.770   5.670  1.00  0.00            
-ATOM    529  H   LYS    71     -16.130  18.190   2.140  1.00  0.00            
-ATOM    530  HA  LYS    71     -17.530  15.940   1.990  1.00  0.00            
-ATOM    531  HB2 LYS    71     -18.390  18.590   1.510  1.00  0.00            
-ATOM    532  HB3 LYS    71     -19.390  17.380   1.410  1.00  0.00            
-ATOM    533  HG2 LYS    71     -18.770  16.800   3.690  1.00  0.00            
-ATOM    534  HG3 LYS    71     -17.960  18.140   3.760  1.00  0.00            
-ATOM    535  HD2 LYS    71     -19.850  19.370   3.770  1.00  0.00            
-ATOM    536  HD3 LYS    71     -20.730  18.120   3.430  1.00  0.00            
-ATOM    537  HE2 LYS    71     -20.230  17.290   5.640  1.00  0.00            
-ATOM    538  HE3 LYS    71     -19.620  18.700   5.950  1.00  0.00            
-ATOM    539  HZ1 LYS    71     -21.850  18.670   6.530  1.00  0.00            
-ATOM    540  HZ2 LYS    71     -22.240  18.330   5.170  1.00  0.00            
-ATOM    541  HZ3 LYS    71     -21.670  19.640   5.450  1.00  0.00            
-ATOM    542  N   GLU    72     -16.800  17.160  -0.860  1.00  0.00            
-ATOM    543  CA  GLU    72     -16.700  16.810  -2.260  1.00  0.00            
-ATOM    544  C   GLU    72     -15.960  15.490  -2.480  1.00  0.00            
-ATOM    545  O   GLU    72     -16.240  14.820  -3.470  1.00  0.00            
-ATOM    546  CB  GLU    72     -16.020  17.920  -3.060  1.00  0.00            
-ATOM    547  CG  GLU    72     -16.870  19.140  -3.380  1.00  0.00            
-ATOM    548  CD  GLU    72     -18.050  18.820  -4.260  1.00  0.00            
-ATOM    549  OE1 GLU    72     -19.260  19.050  -3.890  1.00  0.00            
-ATOM    550  OE2 GLU    72     -17.820  18.300  -5.390  1.00  0.00            
-ATOM    551  H   GLU    72     -16.460  17.900  -0.580  1.00  0.00            
-ATOM    552  HA  GLU    72     -17.610  16.700  -2.610  1.00  0.00            
-ATOM    553  HB2 GLU    72     -15.240  18.210  -2.570  1.00  0.00            
-ATOM    554  HB3 GLU    72     -15.720  17.540  -3.900  1.00  0.00            
-ATOM    555  HG2 GLU    72     -17.190  19.530  -2.550  1.00  0.00            
-ATOM    556  HG3 GLU    72     -16.320  19.810  -3.820  1.00  0.00            
-ATOM    557  N   LYS    73     -15.040  15.140  -1.590  1.00  0.00            
-ATOM    558  CA  LYS    73     -14.240  13.930  -1.670  1.00  0.00            
-ATOM    559  C   LYS    73     -14.880  12.820  -0.810  1.00  0.00            
-ATOM    560  O   LYS    73     -14.330  11.730  -0.640  1.00  0.00            
-ATOM    561  CB  LYS    73     -12.790  14.190  -1.280  1.00  0.00            
-ATOM    562  CG  LYS    73     -11.930  15.020  -2.210  1.00  0.00            
-ATOM    563  CD  LYS    73     -11.550  14.310  -3.480  1.00  0.00            
-ATOM    564  CE  LYS    73     -10.650  15.130  -4.410  1.00  0.00            
-ATOM    565  NZ  LYS    73     -11.350  16.260  -5.010  1.00  0.00            
-ATOM    566  H   LYS    73     -14.910  15.660  -0.920  1.00  0.00            
-ATOM    567  HA  LYS    73     -14.250  13.620  -2.600  1.00  0.00            
-ATOM    568  HB2 LYS    73     -12.790  14.630  -0.410  1.00  0.00            
-ATOM    569  HB3 LYS    73     -12.360  13.330  -1.160  1.00  0.00            
-ATOM    570  HG2 LYS    73     -12.410  15.830  -2.430  1.00  0.00            
-ATOM    571  HG3 LYS    73     -11.120  15.270  -1.740  1.00  0.00            
-ATOM    572  HD2 LYS    73     -11.100  13.490  -3.250  1.00  0.00            
-ATOM    573  HD3 LYS    73     -12.370  14.080  -3.960  1.00  0.00            
-ATOM    574  HE2 LYS    73      -9.890  15.450  -3.910  1.00  0.00            
-ATOM    575  HE3 LYS    73     -10.320  14.550  -5.120  1.00  0.00            
-ATOM    576  HZ1 LYS    73     -10.800  16.690  -5.550  1.00  0.00            
-ATOM    577  HZ2 LYS    73     -11.630  16.810  -4.370  1.00  0.00            
-ATOM    578  HZ3 LYS    73     -12.050  15.960  -5.480  1.00  0.00            
-ATOM    579  N   GLY    74     -16.080  13.040  -0.280  1.00  0.00            
-ATOM    580  CA  GLY    74     -16.750  12.060   0.530  1.00  0.00            
-ATOM    581  C   GLY    74     -16.220  11.820   1.940  1.00  0.00            
-ATOM    582  O   GLY    74     -16.580  10.750   2.490  1.00  0.00            
-ATOM    583  H   GLY    74     -16.460  13.800  -0.420  1.00  0.00            
-ATOM    584  HA2 GLY    74     -17.680  12.320   0.600  1.00  0.00            
-ATOM    585  HA3 GLY    74     -16.730  11.210   0.050  1.00  0.00            
-ATOM    586  N   LEU    75     -15.490  12.790   2.470  1.00  0.00            
-ATOM    587  CA  LEU    75     -14.840  12.800   3.790  1.00  0.00            
-ATOM    588  C   LEU    75     -15.430  13.870   4.700  1.00  0.00            
-ATOM    589  O   LEU    75     -16.180  14.760   4.250  1.00  0.00            
-ATOM    590  CB  LEU    75     -13.310  12.990   3.650  1.00  0.00            
-ATOM    591  CG  LEU    75     -12.600  11.880   2.870  1.00  0.00            
-ATOM    592  CD1 LEU    75     -11.300  12.230   2.170  1.00  0.00            
-ATOM    593  CD2 LEU    75     -12.240  10.750   3.870  1.00  0.00            
-ATOM    594  H   LEU    75     -15.400  13.500   1.990  1.00  0.00            
-ATOM    595  HA  LEU    75     -15.000  11.930   4.210  1.00  0.00            
-ATOM    596  HB2 LEU    75     -13.140  13.830   3.210  1.00  0.00            
-ATOM    597  HB3 LEU    75     -12.920  13.040   4.540  1.00  0.00            
-ATOM    598  HG  LEU    75     -13.230  11.520   2.210  1.00  0.00            
-ATOM    599 1HD1 LEU    75     -10.980  11.460   1.690  1.00  0.00            
-ATOM    600 2HD1 LEU    75     -10.650  12.500   2.820  1.00  0.00            
-ATOM    601 3HD1 LEU    75     -11.460  12.940   1.550  1.00  0.00            
-ATOM    602 1HD2 LEU    75     -13.020  10.490   4.360  1.00  0.00            
-ATOM    603 2HD2 LEU    75     -11.560  11.070   4.480  1.00  0.00            
-ATOM    604 3HD2 LEU    75     -11.890  10.000   3.380  1.00  0.00            
-ATOM    605  N   PHE    76     -15.100  13.790   5.990  1.00  0.00            
-ATOM    606  CA  PHE    76     -15.670  14.560   7.080  1.00  0.00            
-ATOM    607  C   PHE    76     -14.600  15.450   7.690  1.00  0.00            
-ATOM    608  O   PHE    76     -13.480  14.930   7.600  1.00  0.00            
-ATOM    609  CB  PHE    76     -16.180  13.660   8.210  1.00  0.00            
-ATOM    610  CB  PHE    76     -16.210  13.720   8.220  1.00  0.00            
-ATOM    611  CG  PHE    76     -17.350  12.790   7.800  1.00  0.00            
-ATOM    612  CG  PHE    76     -17.230  12.630   8.170  1.00  0.00            
-ATOM    613  CD1 PHE    76     -17.390  11.450   8.140  1.00  0.00            
-ATOM    614  CD1 PHE    76     -16.820  11.300   8.290  1.00  0.00            
-ATOM    615  CD2 PHE    76     -18.380  13.360   7.070  1.00  0.00            
-ATOM    616  CD2 PHE    76     -18.590  12.860   8.010  1.00  0.00            
-ATOM    617  CE1 PHE    76     -18.470  10.680   7.770  1.00  0.00            
-ATOM    618  CE1 PHE    76     -17.700  10.240   8.270  1.00  0.00            
-ATOM    619  CE2 PHE    76     -19.460  12.580   6.670  1.00  0.00            
-ATOM    620  CE2 PHE    76     -19.480  11.800   8.000  1.00  0.00            
-ATOM    621  CZ  PHE    76     -19.480  11.250   7.020  1.00  0.00            
-ATOM    622  CZ  PHE    76     -19.060  10.490   8.140  1.00  0.00            
-ATOM    623  OXT PHE    76     -14.900  16.490   8.300  1.00  0.00            
-ATOM    624  H   PHE    76     -14.490  13.230   6.200  1.00  0.00            
-ATOM    625  HA  PHE    76     -16.410  15.110   6.740  1.00  0.00            
-ATOM    626  HB2 PHE    76     -15.450  13.090   8.510  1.00  0.00            
-ATOM    627  HB2 PHE    76     -15.430  13.320   8.630  1.00  0.00            
-ATOM    628  HB3 PHE    76     -16.440  14.220   8.960  1.00  0.00            
-ATOM    629  HB3 PHE    76     -16.560  14.360   8.860  1.00  0.00            
-ATOM    630  HD1 PHE    76     -16.700  11.080   8.630  1.00  0.00            
-ATOM    631  HD1 PHE    76     -15.910  11.130   8.400  1.00  0.00            
-ATOM    632  HD2 PHE    76     -18.350  14.260   6.840  1.00  0.00            
-ATOM    633  HD2 PHE    76     -18.900  13.730   7.910  1.00  0.00            
-ATOM    634  HE1 PHE    76     -18.510   9.780   8.020  1.00  0.00            
-ATOM    635  HE1 PHE    76     -17.380   9.370   8.350  1.00  0.00            
-ATOM    636  HE2 PHE    76     -20.160  12.950   6.180  1.00  0.00            
-ATOM    637  HE2 PHE    76     -20.390  11.980   7.890  1.00  0.00            
-ATOM    638  HZ  PHE    76     -20.200  10.720   6.750  1.00  0.00            
-ATOM    639  HZ  PHE    76     -19.670   9.800   8.150  1.00  0.00            
-ATOM    640  S   SO4    77      -9.080  13.780   7.260  1.00  0.00            
-ATOM    641  S   SO4    77      -9.780  12.830   6.870  1.00  0.00            
-ATOM    642  O1  SO4    77      -9.110  13.700   5.770  1.00  0.00            
-ATOM    643  O1  SO4    77     -10.260  11.520   7.200  1.00  0.00            
-ATOM    644  O2  SO4    77      -7.900  12.930   7.630  1.00  0.00            
-ATOM    645  O2  SO4    77     -10.780  13.900   7.100  1.00  0.00            
-ATOM    646  O3  SO4    77     -10.530  13.790   7.470  1.00  0.00            
-ATOM    647  O3  SO4    77      -9.640  13.030   5.430  1.00  0.00            
-ATOM    648  O4  SO4    77      -8.650  15.090   7.690  1.00  0.00            
-ATOM    649  O4  SO4    77      -8.490  12.860   7.590  1.00  0.00            
-ATOM    650  C   ACT    80     -14.900  33.440   4.740  1.00  0.00            
-ATOM    651  C   ACT    80     -14.420  31.170   6.910  1.00  0.00            
-ATOM    652  C   ACT    80     -14.540  31.030   6.880  1.00  0.00            
-ATOM    653  O   ACT    80     -16.130  33.900   4.730  1.00  0.00            
-ATOM    654  O   ACT    80     -13.190  30.820   7.380  1.00  0.00            
-ATOM    655  O   ACT    80     -14.990  32.240   6.840  1.00  0.00            
-ATOM    656  OXT ACT    80     -14.130  33.890   3.870  1.00  0.00            
-ATOM    657  OXT ACT    80     -15.280  31.160   7.800  1.00  0.00            
-ATOM    658  OXT ACT    80     -13.340  30.790   7.070  1.00  0.00            
-ATOM    659  CH3 ACT    80     -14.420  32.560   5.850  1.00  0.00            
-ATOM    660  CH3 ACT    80     -14.850  30.250   5.760  1.00  0.00            
-ATOM    661  CH3 ACT    80     -15.560  29.900   7.060  1.00  0.00            
-ATOM    662  H1  ACT    80     -15.160  32.330   6.420  1.00  0.00            
-ATOM    663  H1  ACT    80     -14.170  30.240   5.080  1.00  0.00            
-ATOM    664  H1  ACT    80     -16.440  30.230   6.870  1.00  0.00            
-ATOM    665  H2  ACT    80     -13.760  33.030   6.370  1.00  0.00            
-ATOM    666  H2  ACT    80     -15.670  30.570   5.380  1.00  0.00            
-ATOM    667  H2  ACT    80     -15.530  29.590   7.970  1.00  0.00            
-ATOM    668  H3  ACT    80     -14.040  31.760   5.490  1.00  0.00            
-ATOM    669  H3  ACT    80     -14.970  29.360   6.090  1.00  0.00            
-ATOM    670  H3  ACT    80     -15.350  29.180   6.460  1.00  0.00            
-ATOM    671  O   HOH  1001      -0.550   5.880   4.300  1.00  0.00            
-ATOM    672  O   HOH  1002     -11.600  30.460   7.940  1.00  0.00            
-ATOM    673  O   HOH  1002     -15.100  33.300   1.810  1.00  0.00            
-ATOM    674  O   HOH  1003       0.820  18.870   7.480  1.00  0.00            
-ATOM    675  O   HOH  1004     -14.090  23.270   8.270  1.00  0.00            
-ATOM    676  O   HOH  1005      -9.690  18.840  -3.490  1.00  0.00            
-ATOM    677  O   HOH  1006      -6.010  20.260   7.550  1.00  0.00            
-ATOM    678  O   HOH  1007     -15.080  13.470  -5.430  1.00  0.00            
-ATOM    679  O   HOH  1008      -0.430  15.880   4.970  1.00  0.00            
-ATOM    680  O   HOH  1009     -12.240  18.320  -2.980  1.00  0.00            
-ATOM    681  O   HOH  1010      -8.250  29.240   7.920  1.00  0.00            
-ATOM    682  O   HOH  1011     -19.850  13.740   1.270  1.00  0.00            
-ATOM    683  O   HOH  1012      -0.190  18.940  -5.280  1.00  0.00            
-ATOM    684  O   HOH  1013      -0.620   7.040   0.400  1.00  0.00            
-ATOM    685  O   HOH  1014     -16.480  18.570   7.440  1.00  0.00            
-ATOM    686  O   HOH  1015      -8.110  31.590   4.200  1.00  0.00            
-ATOM    687  O   HOH  1016      -4.950   6.420   5.630  1.00  0.00            
-ATOM    688  O   HOH  1017       1.070  11.300  -0.700  1.00  0.00            
-ATOM    689  O   HOH  1018      -7.880  20.180  -1.840  1.00  0.00            
-ATOM    690  O   HOH  1019      -8.790  32.550   1.610  1.00  0.00            
-ATOM    691  O   HOH  1020      -7.960  25.730   9.960  1.00  0.00            
-ATOM    692  O   HOH  1021      -2.300  12.670  11.240  1.00  0.00            
-ATOM    693  O   HOH  1022      -1.680  25.950   8.830  1.00  0.00            
-ATOM    694  O   HOH  1023      -3.000   4.310   5.860  1.00  0.00            
-ATOM    695  O   HOH  1024     -19.080  13.500   4.000  1.00  0.00            
-ATOM    696  O   HOH  1025       0.280  10.140   9.220  1.00  0.00            
-ATOM    697  O   HOH  1026     -12.420  14.450  10.060  1.00  0.00            
-ATOM    698  O   HOH  1027       1.250  28.290   7.090  1.00  0.00            
-ATOM    699  O   HOH  1028     -13.590  15.290  -6.220  1.00  0.00            
-ATOM    700  O   HOH  1029      -7.850  22.400  -3.430  1.00  0.00            
-ATOM    701  O   HOH  1030     -13.400  19.390  -5.200  1.00  0.00            
-ATOM    702  O   HOH  1031       0.250  17.100   9.430  1.00  0.00            
-ATOM    703  O   HOH  1032       1.040  12.760  -3.150  1.00  0.00            
-ATOM    704  O   HOH  1033       3.430  19.850   7.600  1.00  0.00            
-ATOM    705  O   HOH  1034     -14.760  20.660   8.330  1.00  0.00            
-ATOM    706  O   HOH  1035       0.570  21.250  -6.830  1.00  0.00            
-ATOM    707  O   HOH  1036      -0.530  14.950  -3.540  1.00  0.00            
-ATOM    708  O   HOH  1037      -7.610  17.050  -4.660  1.00  0.00            
-ATOM    709  O   HOH  1038      -8.990  24.640  -3.150  1.00  0.00            
-ATOM    710  O   HOH  1039     -21.420  24.470   7.460  1.00  0.00            
-ATOM    711  O   HOH  1040     -18.170   9.210   3.860  1.00  0.00            
-ATOM    712  O   HOH  1041      -9.690  32.210   6.290  1.00  0.00            
-ATOM    713  O   HOH  1042     -11.100  20.710   7.990  1.00  0.00            
-ATOM    714  O   HOH  1043      -5.900   5.760   7.690  1.00  0.00            
-ATOM    715  O   HOH  1044     -16.030  19.580  -6.120  1.00  0.00            
-ATOM    716  O   HOH  1045     -19.870  18.200  -1.490  1.00  0.00            
-ATOM    717  O   HOH  1046      -5.490  21.040  -4.590  1.00  0.00            
-ATOM    718  O   HOH  1047     -20.200  13.310  -2.710  1.00  0.00            
-ATOM    719  O   HOH  1048      -9.450  20.710  -5.550  1.00  0.00            
-ATOM    720  O   HOH  1049     -16.750  29.010   9.480  1.00  0.00            
-ATOM    721  O   HOH  1050      -1.380  29.660   9.480  1.00  0.00            
-ATOM    722  O   HOH  1051     -21.250  18.270   8.360  1.00  0.00            
-ATOM    723  O   HOH  1052     -18.840  16.740  -6.800  1.00  0.00            
-ATOM    724  O   HOH  1053     -11.020  34.250   1.990  1.00  0.00            
-ATOM    725  O   HOH  1054     -11.450  25.190  -5.160  1.00  0.00            
-ATOM    726  O   HOH  1055     -18.540  14.850  -4.260  1.00  0.00            
-ATOM    727  O   HOH  1056     -14.140  34.780   8.210  1.00  0.00            
-ATOM    728  O   HOH  1057      -5.490  31.340   6.880  1.00  0.00            
-ATOM    729  O   HOH  1058      -8.690  30.140   9.980  1.00  0.00            
-ATOM    730  O   HOH  1059      -1.860  22.590  -6.800  1.00  0.00            
-ATOM    731  O   HOH  1060     -13.000  33.170   0.000  1.00  0.00            
-TER
-ENDMDL
Binary file test-data/traj.dcd has changed
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Binary file test-data/traj_slice.dcd has changed
Binary file test-data/traj_slice.xtc has changed