annotate test-data/init.pdb @ 14:593c63b5aff8 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"

TITLE     TEST
REMARK    THIS IS A SIMULATION BOX
CRYST1   59.062   68.451   30.517  90.00  90.00  90.00 P 1           1
MODEL        1
ATOM      1  N   LYS     1      35.360  22.340 -11.980  1.00  0.00            
ATOM      2  H1  LYS     1      36.120  22.880 -12.360  1.00  0.00            
ATOM      3  H2  LYS     1      34.700  22.140 -12.700  1.00  0.00            
ATOM      4  H3  LYS     1      34.920  22.860 -11.250  1.00  0.00            
ATOM      5  CA  LYS     1      35.890  21.070 -11.430  1.00  0.00            
ATOM      6  HA  LYS     1      36.330  20.550 -12.160  1.00  0.00            
ATOM      7  CB  LYS     1      36.870  21.440 -10.310  1.00  0.00            
ATOM      8  HB1 LYS     1      37.630  21.950 -10.700  1.00  0.00            
ATOM      9  HB2 LYS     1      36.390  22.010  -9.640  1.00  0.00            
ATOM     10  CG  LYS     1      37.450  20.250  -9.560  1.00  0.00            
ATOM     11  HG1 LYS     1      36.760  19.890  -8.940  1.00  0.00            
ATOM     12  HG2 LYS     1      37.700  19.540 -10.230  1.00  0.00            
ATOM     13  CD  LYS     1      38.690  20.650  -8.770  1.00  0.00            
ATOM     14  HD1 LYS     1      39.450  20.830  -9.400  1.00  0.00            
ATOM     15  HD2 LYS     1      38.490  21.470  -8.240  1.00  0.00            
ATOM     16  CE  LYS     1      39.060  19.510  -7.840  1.00  0.00            
ATOM     17  HE1 LYS     1      38.410  19.460  -7.080  1.00  0.00            
ATOM     18  HE2 LYS     1      39.060  18.640  -8.330  1.00  0.00            
ATOM     19  NZ  LYS     1      40.420  19.770  -7.300  1.00  0.00            
ATOM     20  HZ1 LYS     1      40.690  19.030  -6.680  1.00  0.00            
ATOM     21  HZ2 LYS     1      41.080  19.820  -8.060  1.00  0.00            
ATOM     22  HZ3 LYS     1      40.420  20.640  -6.800  1.00  0.00            
ATOM     23  C   LYS     1      34.740  20.260 -10.840  1.00  0.00            
ATOM     24  O   LYS     1      33.950  20.810 -10.080  1.00  0.00            
ATOM     25  N   VAL     2      34.740  18.960 -11.040  1.00  0.00            
ATOM     26  H   VAL     2      35.360  18.600 -11.740  1.00  0.00            
ATOM     27  CA  VAL     2      33.900  18.000 -10.330  1.00  0.00            
ATOM     28  HA  VAL     2      33.170  18.520  -9.900  1.00  0.00            
ATOM     29  CB  VAL     2      33.140  17.030 -11.230  1.00  0.00            
ATOM     30  HB  VAL     2      33.860  16.520 -11.700  1.00  0.00            
ATOM     31  CG1 VAL     2      32.250  16.080 -10.430  1.00  0.00            
ATOM     32 1HG1 VAL     2      31.770  15.470 -11.060  1.00  0.00            
ATOM     33 2HG1 VAL     2      32.820  15.550  -9.810  1.00  0.00            
ATOM     34 3HG1 VAL     2      31.580  16.610  -9.910  1.00  0.00            
ATOM     35  CG2 VAL     2      32.290  17.710 -12.290  1.00  0.00            
ATOM     36 1HG2 VAL     2      31.830  17.020 -12.840  1.00  0.00            
ATOM     37 2HG2 VAL     2      31.620  18.300 -11.850  1.00  0.00            
ATOM     38 3HG2 VAL     2      32.880  18.270 -12.880  1.00  0.00            
ATOM     39  C   VAL     2      34.800  17.310  -9.290  1.00  0.00            
ATOM     40  O   VAL     2      35.760  16.610  -9.660  1.00  0.00            
ATOM     41  N   PHE     3      34.490  17.550  -8.040  1.00  0.00            
ATOM     42  H   PHE     3      33.750  18.190  -7.840  1.00  0.00            
ATOM     43  CA  PHE     3      35.190  16.900  -6.920  1.00  0.00            
ATOM     44  HA  PHE     3      36.150  16.970  -7.170  1.00  0.00            
ATOM     45  CB  PHE     3      34.970  17.630  -5.590  1.00  0.00            
ATOM     46  HB1 PHE     3      34.050  18.020  -5.580  1.00  0.00            
ATOM     47  HB2 PHE     3      35.060  16.980  -4.840  1.00  0.00            
ATOM     48  CG  PHE     3      35.940  18.740  -5.380  1.00  0.00            
ATOM     49  CD1 PHE     3      35.670  20.050  -5.800  1.00  0.00            
ATOM     50  HD1 PHE     3      34.810  20.250  -6.270  1.00  0.00            
ATOM     51  CD2 PHE     3      37.000  18.560  -4.470  1.00  0.00            
ATOM     52  HD2 PHE     3      37.130  17.660  -4.050  1.00  0.00            
ATOM     53  CE1 PHE     3      36.580  21.080  -5.570  1.00  0.00            
ATOM     54  HE1 PHE     3      36.480  21.950  -6.040  1.00  0.00            
ATOM     55  CE2 PHE     3      37.870  19.590  -4.160  1.00  0.00            
ATOM     56  HE2 PHE     3      38.660  19.420  -3.570  1.00  0.00            
ATOM     57  CZ  PHE     3      37.640  20.870  -4.670  1.00  0.00            
ATOM     58  HZ  PHE     3      38.220  21.640  -4.390  1.00  0.00            
ATOM     59  C   PHE     3      34.740  15.440  -6.770  1.00  0.00            
ATOM     60  O   PHE     3      33.520  15.160  -6.860  1.00  0.00            
ATOM     61  N   GLY     4      35.720  14.640  -6.330  1.00  0.00            
ATOM     62  H   GLY     4      36.670  14.950  -6.320  1.00  0.00            
ATOM     63  CA  GLY     4      35.370  13.280  -5.870  1.00  0.00            
ATOM     64  HA1 GLY     4      34.620  12.920  -6.430  1.00  0.00            
ATOM     65  HA2 GLY     4      36.160  12.680  -5.940  1.00  0.00            
ATOM     66  C   GLY     4      34.920  13.420  -4.420  1.00  0.00            
ATOM     67  O   GLY     4      35.300  14.400  -3.780  1.00  0.00            
ATOM     68  N   ARG     5      34.050  12.540  -3.970  1.00  0.00            
ATOM     69  H   ARG     5      33.710  11.840  -4.600  1.00  0.00            
ATOM     70  CA  ARG     5      33.560  12.540  -2.590  1.00  0.00            
ATOM     71  HA  ARG     5      32.980  13.340  -2.520  1.00  0.00            
ATOM     72  CB  ARG     5      32.760  11.260  -2.330  1.00  0.00            
ATOM     73  HB1 ARG     5      32.000  11.220  -2.970  1.00  0.00            
ATOM     74  HB2 ARG     5      33.360  10.470  -2.470  1.00  0.00            
ATOM     75  CG  ARG     5      32.210  11.200  -0.920  1.00  0.00            
ATOM     76  HG1 ARG     5      32.970  11.170  -0.270  1.00  0.00            
ATOM     77  HG2 ARG     5      31.650  12.010  -0.750  1.00  0.00            
ATOM     78  CD  ARG     5      31.380  10.000  -0.720  1.00  0.00            
ATOM     79  HD1 ARG     5      31.040   9.990   0.220  1.00  0.00            
ATOM     80  HD2 ARG     5      30.600  10.050  -1.350  1.00  0.00            
ATOM     81  NE  ARG     5      32.060   8.750  -0.960  1.00  0.00            
ATOM     82  HE  ARG     5      32.020   8.400  -1.890  1.00  0.00            
ATOM     83  CZ  ARG     5      32.730   8.010  -0.100  1.00  0.00            
ATOM     84  NH1 ARG     5      32.840   8.330   1.190  1.00  0.00            
ATOM     85 1HH1 ARG     5      32.390   9.160   1.530  1.00  0.00            
ATOM     86 2HH1 ARG     5      33.360   7.750   1.810  1.00  0.00            
ATOM     87  NH2 ARG     5      33.250   6.840  -0.530  1.00  0.00            
ATOM     88 1HH2 ARG     5      33.110   6.550  -1.470  1.00  0.00            
ATOM     89 2HH2 ARG     5      33.760   6.260   0.100  1.00  0.00            
ATOM     90  C   ARG     5      34.670  12.730  -1.560  1.00  0.00            
ATOM     91  O   ARG     5      34.670  13.650  -0.700  1.00  0.00            
TER
ENDMDL