annotate test-data/frame7.pdb @ 16:88076940fa94 draft default tip

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 4bffc6aa89cd0e6d6435a6e571b3836eaab076f1

REMARK    GENERATED BY TRJCONV
TITLE     TEST in water t=   0.70000 step= 350
REMARK    THIS IS A SIMULATION BOX
CRYST1   40.912   40.912   40.912  90.00  90.00  90.00 P 1           1
MODEL        8
ATOM      1  N   LYS     1      20.430  26.480  14.890  1.00  0.00           N
ATOM      2  H1  LYS     1      21.000  27.280  14.660  1.00  0.00           H
ATOM      3  H2  LYS     1      19.800  26.230  14.130  1.00  0.00           H
ATOM      4  H3  LYS     1      19.780  26.690  15.640  1.00  0.00           H
ATOM      5  CA  LYS     1      21.140  25.300  15.400  1.00  0.00           C
ATOM      6  HA  LYS     1      21.560  24.750  14.560  1.00  0.00           H
ATOM      7  CB  LYS     1      22.170  25.650  16.480  1.00  0.00           C
ATOM      8  HB1 LYS     1      22.790  26.470  16.110  1.00  0.00           H
ATOM      9  HB2 LYS     1      21.660  26.080  17.340  1.00  0.00           H
ATOM     10  CG  LYS     1      23.090  24.530  16.960  1.00  0.00           C
ATOM     11  HG1 LYS     1      22.450  23.800  17.450  1.00  0.00           H
ATOM     12  HG2 LYS     1      23.530  24.000  16.110  1.00  0.00           H
ATOM     13  CD  LYS     1      24.170  24.930  17.970  1.00  0.00           C
ATOM     14  HD1 LYS     1      24.950  25.550  17.520  1.00  0.00           H
ATOM     15  HD2 LYS     1      23.650  25.500  18.730  1.00  0.00           H
ATOM     16  CE  LYS     1      24.790  23.700  18.630  1.00  0.00           C
ATOM     17  HE1 LYS     1      24.010  22.970  18.830  1.00  0.00           H
ATOM     18  HE2 LYS     1      25.560  23.240  18.000  1.00  0.00           H
ATOM     19  NZ  LYS     1      25.370  24.050  19.940  1.00  0.00           N
ATOM     20  HZ1 LYS     1      25.980  23.300  20.230  1.00  0.00           H
ATOM     21  HZ2 LYS     1      25.880  24.910  19.870  1.00  0.00           H
ATOM     22  HZ3 LYS     1      24.620  24.150  20.600  1.00  0.00           H
ATOM     23  C   LYS     1      20.020  24.530  16.080  1.00  0.00           C
ATOM     24  O   LYS     1      19.190  25.210  16.670  1.00  0.00           O
ATOM     25  N   VAL     2      20.070  23.200  16.050  1.00  0.00           N
ATOM     26  H   VAL     2      20.860  22.710  15.640  1.00  0.00           H
ATOM     27  CA  VAL     2      19.250  22.280  16.810  1.00  0.00           C
ATOM     28  HA  VAL     2      18.490  22.810  17.380  1.00  0.00           H
ATOM     29  CB  VAL     2      18.670  21.290  15.800  1.00  0.00           C
ATOM     30  HB  VAL     2      19.470  20.890  15.170  1.00  0.00           H
ATOM     31  CG1 VAL     2      17.930  20.120  16.440  1.00  0.00           C
ATOM     32 HG11 VAL     2      17.880  19.250  15.790  1.00  0.00           H
ATOM     33 HG12 VAL     2      18.450  19.770  17.330  1.00  0.00           H
ATOM     34 HG13 VAL     2      16.900  20.300  16.750  1.00  0.00           H
ATOM     35  CG2 VAL     2      17.620  21.940  14.900  1.00  0.00           C
ATOM     36 HG21 VAL     2      17.150  21.180  14.270  1.00  0.00           H
ATOM     37 HG22 VAL     2      16.820  22.410  15.460  1.00  0.00           H
ATOM     38 HG23 VAL     2      18.070  22.690  14.240  1.00  0.00           H
ATOM     39  C   VAL     2      20.210  21.630  17.800  1.00  0.00           C
ATOM     40  O   VAL     2      21.370  21.400  17.460  1.00  0.00           O
ATOM     41  N   PHE     3      19.760  21.420  19.030  1.00  0.00           N
ATOM     42  H   PHE     3      18.750  21.300  19.050  1.00  0.00           H
ATOM     43  CA  PHE     3      20.500  20.910  20.170  1.00  0.00           C
ATOM     44  HA  PHE     3      21.560  20.880  19.900  1.00  0.00           H
ATOM     45  CB  PHE     3      20.300  21.680  21.470  1.00  0.00           C
ATOM     46  HB1 PHE     3      19.330  22.160  21.560  1.00  0.00           H
ATOM     47  HB2 PHE     3      20.410  20.990  22.320  1.00  0.00           H
ATOM     48  CG  PHE     3      21.310  22.780  21.700  1.00  0.00           C
ATOM     49  CD1 PHE     3      21.120  23.940  20.940  1.00  0.00           C
ATOM     50  HD1 PHE     3      20.240  24.000  20.310  1.00  0.00           H
ATOM     51  CD2 PHE     3      22.380  22.720  22.600  1.00  0.00           C
ATOM     52  HD2 PHE     3      22.550  21.860  23.230  1.00  0.00           H
ATOM     53  CE1 PHE     3      21.890  25.090  21.170  1.00  0.00           C
ATOM     54  HE1 PHE     3      21.670  26.000  20.640  1.00  0.00           H
ATOM     55  CE2 PHE     3      23.210  23.830  22.790  1.00  0.00           C
ATOM     56  HE2 PHE     3      23.990  23.790  23.530  1.00  0.00           H
ATOM     57  CZ  PHE     3      22.950  25.010  22.090  1.00  0.00           C
ATOM     58  HZ  PHE     3      23.450  25.920  22.360  1.00  0.00           H
ATOM     59  C   PHE     3      20.120  19.440  20.290  1.00  0.00           C
ATOM     60  O   PHE     3      19.090  18.930  19.840  1.00  0.00           O
ATOM     61  N   GLY     4      20.900  18.680  21.060  1.00  0.00           N
ATOM     62  H   GLY     4      21.560  19.090  21.710  1.00  0.00           H
ATOM     63  CA  GLY     4      20.680  17.300  21.460  1.00  0.00           C
ATOM     64  HA1 GLY     4      19.840  16.840  20.940  1.00  0.00           H
ATOM     65  HA2 GLY     4      21.560  16.710  21.210  1.00  0.00           H
ATOM     66  C   GLY     4      20.450  17.340  22.960  1.00  0.00           C
ATOM     67  O   GLY     4      21.000  18.090  23.760  1.00  0.00           O
ATOM     68  N   ARG     5      19.240  16.900  23.300  1.00  0.00           N
ATOM     69  H   ARG     5      18.980  16.100  22.740  1.00  0.00           H
ATOM     70  CA  ARG     5      18.620  16.900  24.610  1.00  0.00           C
ATOM     71  HA  ARG     5      18.270  17.920  24.790  1.00  0.00           H
ATOM     72  CB  ARG     5      17.400  16.040  24.290  1.00  0.00           C
ATOM     73  HB1 ARG     5      16.840  16.530  23.490  1.00  0.00           H
ATOM     74  HB2 ARG     5      17.690  15.100  23.810  1.00  0.00           H
ATOM     75  CG  ARG     5      16.410  15.710  25.410  1.00  0.00           C
ATOM     76  HG1 ARG     5      16.240  16.690  25.850  1.00  0.00           H
ATOM     77  HG2 ARG     5      15.560  15.120  25.040  1.00  0.00           H
ATOM     78  CD  ARG     5      16.930  14.710  26.430  1.00  0.00           C
ATOM     79  HD1 ARG     5      17.590  15.260  27.110  1.00  0.00           H
ATOM     80  HD2 ARG     5      15.990  14.290  26.780  1.00  0.00           H
ATOM     81  NE  ARG     5      17.690  13.540  25.980  1.00  0.00           N
ATOM     82  HE  ARG     5      17.230  13.190  25.150  1.00  0.00           H
ATOM     83  CZ  ARG     5      18.860  13.110  26.480  1.00  0.00           C
ATOM     84  NH1 ARG     5      19.290  13.590  27.650  1.00  0.00           N
ATOM     85 HH11 ARG     5      18.960  14.520  27.870  1.00  0.00           H
ATOM     86 HH12 ARG     5      20.280  13.620  27.810  1.00  0.00           H
ATOM     87  NH2 ARG     5      19.550  12.120  25.890  1.00  0.00           N
ATOM     88 HH21 ARG     5      19.090  11.700  25.090  1.00  0.00           H
ATOM     89 HH22 ARG     5      20.490  11.840  26.130  1.00  0.00           H
ATOM     90  C   ARG     5      19.520  16.150  25.580  1.00  0.00           C
ATOM     91  O1  ARG     5      19.500  16.540  26.770  1.00  0.00           O
ATOM     92  O2  ARG     5      20.150  15.090  25.350  1.00  0.00           O
ATOM     93 CL    CL     6      12.830  22.520  18.690  1.00  0.00          Cl
ATOM     94 CL    CL     7      26.880  35.300  23.940  1.00  0.00          Cl
TER
ENDMDL