diff test-data/str2.pdb @ 4:1c25c23ff450 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit a71d03531d57b87b5e3ce40ee7d974fbe53a1dfa"
author chemteam
date Wed, 20 Nov 2019 11:16:29 -0500
parents acce5039ece7
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/str2.pdb	Wed Nov 20 11:16:29 2019 -0500
@@ -0,0 +1,737 @@
+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