diff test-data/protein_out_prot.pdb @ 0:05c95b16823b draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
author bgruening
date Thu, 16 Apr 2020 08:25:46 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/protein_out_prot.pdb	Thu Apr 16 08:25:46 2020 -0400
@@ -0,0 +1,142 @@
+ATOM      1 HH31 ACE     1      11.587  15.836  30.944  1.00  0.00
+ATOM      2  CH3 ACE     1      11.982  16.349  30.067  1.00  0.00
+ATOM      3 HH32 ACE     1      11.223  17.020  29.665  1.00  0.00
+ATOM      4 HH33 ACE     1      12.255  15.615  29.309  1.00  0.00
+ATOM      5  C   ACE     1      13.223  17.171  30.422  1.00  0.00
+ATOM      6  O   ACE     1      13.659  17.198  31.578  1.00  0.00
+ATOM      7  N   ASP     2      13.794  17.834  29.424  1.00  0.00
+ATOM      8  H   ASP     2      13.416  17.784  28.489  1.00  0.00
+ATOM      9  CA  ASP     2      15.000  18.614  29.639  1.00  0.00
+ATOM     10  HA  ASP     2      15.137  18.814  30.702  1.00  0.00
+ATOM     11  CB  ASP     2      16.212  17.830  29.129  1.00  0.00
+ATOM     12  HB2 ASP     2      17.106  18.364  29.452  1.00  0.00
+ATOM     13  HB3 ASP     2      16.196  16.840  29.585  1.00  0.00
+ATOM     14  CG  ASP     2      16.225  17.690  27.612  1.00  0.00
+ATOM     15  OD1 ASP     2      15.147  17.775  26.988  1.00  0.00
+ATOM     16  OD2 ASP     2      17.317  17.483  27.041  1.00  0.00
+ATOM     17  C   ASP     2      14.957  19.967  28.957  1.00  0.00
+ATOM     18  O   ASP     2      13.940  20.366  28.393  1.00  0.00
+ATOM     19  N   GLU     3      16.091  20.657  29.008  1.00  0.00
+ATOM     20  H   GLU     3      16.880  20.249  29.489  1.00  0.00
+ATOM     21  CA  GLU     3      16.253  21.976  28.408  1.00  0.00
+ATOM     22  HA  GLU     3      15.350  22.269  27.872  1.00  0.00
+ATOM     23  CB  GLU     3      16.513  22.995  29.523  1.00  0.00
+ATOM     24  HB2 GLU     3      15.593  23.045  30.105  1.00  0.00
+ATOM     25  HB3 GLU     3      17.308  22.572  30.137  1.00  0.00
+ATOM     26  CG  GLU     3      16.905  24.389  29.079  1.00  0.00
+ATOM     27  HG2 GLU     3      17.834  24.333  28.512  1.00  0.00
+ATOM     28  HG3 GLU     3      16.110  24.767  28.436  1.00  0.00
+ATOM     29  CD  GLU     3      17.089  25.326  30.261  1.00  0.00
+ATOM     30  OE1 GLU     3      16.075  25.734  30.868  1.00  0.00
+ATOM     31  OE2 GLU     3      18.252  25.643  30.595  1.00  0.00
+ATOM     32  C   GLU     3      17.442  21.903  27.445  1.00  0.00
+ATOM     33  O   GLU     3      18.591  21.823  27.880  1.00  0.00
+ATOM     34  N   CYS     4      17.163  21.906  26.143  1.00  0.00
+ATOM     35  H   CYS     4      16.202  21.930  25.832  1.00  0.00
+ATOM     36  CA  CYS     4      18.219  21.828  25.130  1.00  0.00
+ATOM     37  HA  CYS     4      18.903  21.014  25.369  1.00  0.00
+ATOM     38  CB  CYS     4      17.611  21.567  23.745  1.00  0.00
+ATOM     39  HB2 CYS     4      16.992  20.670  23.774  1.00  0.00
+ATOM     40  HB3 CYS     4      17.003  22.418  23.440  1.00  0.00
+ATOM     41  SG  CYS     4      18.818  21.304  22.408  1.00  0.00
+ATOM     42  HG  CYS     4      17.920  21.125  21.443  1.00  0.00
+ATOM     43  C   CYS     4      19.046  23.114  25.104  1.00  0.00
+ATOM     44  O   CYS     4      18.541  24.186  24.766  1.00  0.00
+ATOM     45  N   NME     5      20.321  22.991  25.461  1.00  0.00
+ATOM     46  H   NME     5      20.676  22.079  25.708  1.00  0.00
+ATOM     47  CH3 NME     5      21.237  24.128  25.511  1.00  0.00
+ATOM     48 HH31 NME     5      20.708  25.035  25.219  1.00  0.00
+ATOM     49 HH32 NME     5      21.620  24.242  26.525  1.00  0.00
+ATOM     50 HH33 NME     5      22.068  23.956  24.827  1.00  0.00
+TER   
+ATOM     51 HH31 ACE     6      18.315  22.273  36.560  1.00  0.00
+ATOM     52  CH3 ACE     6      18.810  22.050  35.615  1.00  0.00
+ATOM     53 HH32 ACE     6      19.868  21.859  35.795  1.00  0.00
+ATOM     54 HH33 ACE     6      18.705  22.899  34.940  1.00  0.00
+ATOM     55  C   ACE     6      18.198  20.820  34.951  1.00  0.00
+ATOM     56  O   ACE     6      17.267  20.217  35.484  1.00  0.00
+ATOM     57  N   SER     7      18.724  20.448  33.789  1.00  0.00
+ATOM     58  H   SER     7      19.475  20.970  33.360  1.00  0.00
+ATOM     59  CA  SER     7      18.207  19.284  33.090  1.00  0.00
+ATOM     60  HA  SER     7      17.142  19.417  32.898  1.00  0.00
+ATOM     61  CB  SER     7      18.924  19.084  31.753  1.00  0.00
+ATOM     62  HB2 SER     7      19.997  19.197  31.907  1.00  0.00
+ATOM     63  HB3 SER     7      18.714  18.079  31.386  1.00  0.00
+ATOM     64  OG  SER     7      18.480  20.037  30.800  1.00  0.00
+ATOM     65  HG  SER     7      18.940  19.897  29.969  1.00  0.00
+ATOM     66  C   SER     7      18.403  18.074  33.978  1.00  0.00
+ATOM     67  O   SER     7      17.544  17.195  34.039  1.00  0.00
+ATOM     68  N   NME     8      19.532  18.030  34.678  1.00  0.00
+ATOM     69  H   NME     8      20.226  18.761  34.612  1.00  0.00
+ATOM     70  CH3 NME     8      19.793  16.911  35.566  1.00  0.00
+ATOM     71 HH31 NME     8      18.957  16.213  35.527  1.00  0.00
+ATOM     72 HH32 NME     8      20.705  16.403  35.253  1.00  0.00
+ATOM     73 HH33 NME     8      19.913  17.276  36.586  1.00  0.00
+TER   
+ATOM     74 HH31 ACE     9      17.696   9.121  30.186  1.00  0.00
+ATOM     75  CH3 ACE     9      17.754  10.199  30.338  1.00  0.00
+ATOM     76 HH32 ACE     9      18.263  10.407  31.279  1.00  0.00
+ATOM     77 HH33 ACE     9      16.748  10.616  30.370  1.00  0.00
+ATOM     78  C   ACE     9      18.520  10.868  29.215  1.00  0.00
+ATOM     79  O   ACE     9      18.974  10.180  28.300  1.00  0.00
+ATOM     80  N   ILE    10      18.672  12.189  29.259  1.00  0.00
+ATOM     81  H   ILE    10      18.286  12.738  30.014  1.00  0.00
+ATOM     82  CA  ILE    10      19.397  12.884  28.198  1.00  0.00
+ATOM     83  HA  ILE    10      19.802  12.158  27.493  1.00  0.00
+ATOM     84  CB  ILE    10      18.502  13.881  27.448  1.00  0.00
+ATOM     85  HB  ILE    10      18.234  14.703  28.112  1.00  0.00
+ATOM     86  CG2 ILE    10      19.259  14.430  26.238  1.00  0.00
+ATOM     87 HG21 ILE    10      19.527  13.609  25.573  1.00  0.00
+ATOM     88 HG22 ILE    10      18.626  15.138  25.703  1.00  0.00
+ATOM     89 HG23 ILE    10      20.165  14.935  26.574  1.00  0.00
+ATOM     90  CG1 ILE    10      17.202  13.204  27.007  1.00  0.00
+ATOM     91 HG12 ILE    10      17.460  12.463  26.251  1.00  0.00
+ATOM     92 HG13 ILE    10      16.783  12.702  27.879  1.00  0.00
+ATOM     93  CD1 ILE    10      16.171  14.176  26.436  1.00  0.00
+ATOM     94 HD11 ILE    10      16.589  14.678  25.564  1.00  0.00
+ATOM     95 HD12 ILE    10      15.276  13.627  26.144  1.00  0.00
+ATOM     96 HD13 ILE    10      15.912  14.917  27.192  1.00  0.00
+ATOM     97  C   ILE    10      20.594  13.670  28.712  1.00  0.00
+ATOM     98  O   ILE    10      20.457  14.541  29.570  1.00  0.00
+ATOM     99  N   GLN    11      21.766  13.368  28.167  1.00  0.00
+ATOM    100  H   GLN    11      21.824  12.637  27.472  1.00  0.00
+ATOM    101  CA  GLN    11      22.991  14.052  28.552  1.00  0.00
+ATOM    102  HA  GLN    11      23.008  14.204  29.631  1.00  0.00
+ATOM    103  CB  GLN    11      24.213  13.215  28.156  1.00  0.00
+ATOM    104  HB2 GLN    11      24.076  12.227  28.595  1.00  0.00
+ATOM    105  HB3 GLN    11      24.202  13.133  27.069  1.00  0.00
+ATOM    106  CG  GLN    11      25.553  13.793  28.610  1.00  0.00
+ATOM    107  HG2 GLN    11      25.527  14.871  28.448  1.00  0.00
+ATOM    108  HG3 GLN    11      25.700  13.589  29.671  1.00  0.00
+ATOM    109  CD  GLN    11      26.728  13.213  27.835  1.00  0.00
+ATOM    110  OE1 GLN    11      27.828  13.057  28.372  1.00  0.00
+ATOM    111  NE2 GLN    11      26.504  12.911  26.559  1.00  0.00
+ATOM    112 HE21 GLN    11      27.248  12.523  25.997  1.00  0.00
+ATOM    113 HE22 GLN    11      25.591  13.071  26.158  1.00  0.00
+ATOM    114  C   GLN    11      23.088  15.417  27.878  1.00  0.00
+ATOM    115  O   GLN    11      22.808  15.560  26.684  1.00  0.00
+ATOM    116  N   GLN    12      23.479  16.422  28.657  1.00  0.00
+ATOM    117  H   GLN    12      23.652  16.258  29.639  1.00  0.00
+ATOM    118  CA  GLN    12      23.661  17.774  28.139  1.00  0.00
+ATOM    119  HA  GLN    12      23.498  17.777  27.061  1.00  0.00
+ATOM    120  CB  GLN    12      22.670  18.747  28.787  1.00  0.00
+ATOM    121  HB2 GLN    12      22.750  18.609  29.865  1.00  0.00
+ATOM    122  HB3 GLN    12      22.997  19.753  28.525  1.00  0.00
+ATOM    123  CG  GLN    12      21.219  18.556  28.356  1.00  0.00
+ATOM    124  HG2 GLN    12      20.902  17.561  28.669  1.00  0.00
+ATOM    125  HG3 GLN    12      20.598  19.306  28.846  1.00  0.00
+ATOM    126  CD  GLN    12      21.030  18.675  26.854  1.00  0.00
+ATOM    127  OE1 GLN    12      21.644  19.520  26.207  1.00  0.00
+ATOM    128  NE2 GLN    12      20.164  17.835  26.295  1.00  0.00
+ATOM    129 HE21 GLN    12      20.001  17.872  25.299  1.00  0.00
+ATOM    130 HE22 GLN    12      19.674  17.164  26.869  1.00  0.00
+ATOM    131  C   GLN    12      25.094  18.187  28.458  1.00  0.00
+ATOM    132  O   GLN    12      25.929  17.340  28.772  1.00  0.00
+ATOM    133  N   NME    13      25.380  19.482  28.377  1.00  0.00
+ATOM    134  H   NME    13      24.681  20.161  28.114  1.00  0.00
+ATOM    135  CH3 NME    13      26.721  19.953  28.669  1.00  0.00
+ATOM    136 HH31 NME    13      27.354  19.107  28.935  1.00  0.00
+ATOM    137 HH32 NME    13      27.131  20.451  27.790  1.00  0.00
+ATOM    138 HH33 NME    13      26.687  20.656  29.501  1.00  0.00
+TER   
+END