diff test-data/newbox.pdb @ 0:26467f738ed4 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
author chemteam
date Tue, 12 Jul 2022 12:48:09 +0000
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/newbox.pdb	Tue Jul 12 12:48:09 2022 +0000
@@ -0,0 +1,98 @@
+TITLE     TEST
+REMARK    THIS IS A SIMULATION BOX
+CRYST1   40.912   40.912   40.912  90.00  90.00  90.00 P 1           1
+MODEL        1
+ATOM      1  N   LYS     1      20.810  26.490  14.870  1.00  0.00            
+ATOM      2  H1  LYS     1      21.570  27.030  14.490  1.00  0.00            
+ATOM      3  H2  LYS     1      20.150  26.290  14.150  1.00  0.00            
+ATOM      4  H3  LYS     1      20.370  27.010  15.600  1.00  0.00            
+ATOM      5  CA  LYS     1      21.340  25.220  15.420  1.00  0.00            
+ATOM      6  HA  LYS     1      21.780  24.700  14.690  1.00  0.00            
+ATOM      7  CB  LYS     1      22.320  25.590  16.540  1.00  0.00            
+ATOM      8  HB1 LYS     1      23.080  26.100  16.150  1.00  0.00            
+ATOM      9  HB2 LYS     1      21.840  26.160  17.210  1.00  0.00            
+ATOM     10  CG  LYS     1      22.900  24.400  17.290  1.00  0.00            
+ATOM     11  HG1 LYS     1      22.210  24.040  17.910  1.00  0.00            
+ATOM     12  HG2 LYS     1      23.150  23.690  16.620  1.00  0.00            
+ATOM     13  CD  LYS     1      24.140  24.800  18.080  1.00  0.00            
+ATOM     14  HD1 LYS     1      24.900  24.980  17.450  1.00  0.00            
+ATOM     15  HD2 LYS     1      23.940  25.620  18.610  1.00  0.00            
+ATOM     16  CE  LYS     1      24.510  23.660  19.010  1.00  0.00            
+ATOM     17  HE1 LYS     1      23.860  23.610  19.770  1.00  0.00            
+ATOM     18  HE2 LYS     1      24.510  22.790  18.520  1.00  0.00            
+ATOM     19  NZ  LYS     1      25.870  23.920  19.550  1.00  0.00            
+ATOM     20  HZ1 LYS     1      26.140  23.180  20.170  1.00  0.00            
+ATOM     21  HZ2 LYS     1      26.530  23.970  18.790  1.00  0.00            
+ATOM     22  HZ3 LYS     1      25.870  24.790  20.050  1.00  0.00            
+ATOM     23  C   LYS     1      20.190  24.410  16.010  1.00  0.00            
+ATOM     24  O   LYS     1      19.400  24.960  16.770  1.00  0.00            
+ATOM     25  N   VAL     2      20.190  23.110  15.810  1.00  0.00            
+ATOM     26  H   VAL     2      20.810  22.750  15.110  1.00  0.00            
+ATOM     27  CA  VAL     2      19.350  22.150  16.520  1.00  0.00            
+ATOM     28  HA  VAL     2      18.620  22.670  16.950  1.00  0.00            
+ATOM     29  CB  VAL     2      18.590  21.180  15.620  1.00  0.00            
+ATOM     30  HB  VAL     2      19.310  20.670  15.150  1.00  0.00            
+ATOM     31  CG1 VAL     2      17.700  20.230  16.420  1.00  0.00            
+ATOM     32 HG11 VAL     2      17.220  19.620  15.790  1.00  0.00            
+ATOM     33 HG12 VAL     2      18.270  19.700  17.040  1.00  0.00            
+ATOM     34 HG13 VAL     2      17.030  20.760  16.940  1.00  0.00            
+ATOM     35  CG2 VAL     2      17.740  21.860  14.560  1.00  0.00            
+ATOM     36 HG21 VAL     2      17.280  21.170  14.010  1.00  0.00            
+ATOM     37 HG22 VAL     2      17.070  22.450  15.000  1.00  0.00            
+ATOM     38 HG23 VAL     2      18.330  22.420  13.970  1.00  0.00            
+ATOM     39  C   VAL     2      20.250  21.460  17.560  1.00  0.00            
+ATOM     40  O   VAL     2      21.210  20.760  17.190  1.00  0.00            
+ATOM     41  N   PHE     3      19.940  21.700  18.810  1.00  0.00            
+ATOM     42  H   PHE     3      19.200  22.340  19.010  1.00  0.00            
+ATOM     43  CA  PHE     3      20.640  21.050  19.930  1.00  0.00            
+ATOM     44  HA  PHE     3      21.600  21.120  19.680  1.00  0.00            
+ATOM     45  CB  PHE     3      20.420  21.780  21.260  1.00  0.00            
+ATOM     46  HB1 PHE     3      19.500  22.170  21.270  1.00  0.00            
+ATOM     47  HB2 PHE     3      20.510  21.130  22.010  1.00  0.00            
+ATOM     48  CG  PHE     3      21.390  22.890  21.470  1.00  0.00            
+ATOM     49  CD1 PHE     3      21.120  24.200  21.050  1.00  0.00            
+ATOM     50  HD1 PHE     3      20.260  24.400  20.580  1.00  0.00            
+ATOM     51  CD2 PHE     3      22.450  22.710  22.380  1.00  0.00            
+ATOM     52  HD2 PHE     3      22.580  21.810  22.800  1.00  0.00            
+ATOM     53  CE1 PHE     3      22.030  25.230  21.280  1.00  0.00            
+ATOM     54  HE1 PHE     3      21.930  26.100  20.810  1.00  0.00            
+ATOM     55  CE2 PHE     3      23.320  23.740  22.690  1.00  0.00            
+ATOM     56  HE2 PHE     3      24.110  23.570  23.280  1.00  0.00            
+ATOM     57  CZ  PHE     3      23.090  25.020  22.180  1.00  0.00            
+ATOM     58  HZ  PHE     3      23.670  25.790  22.460  1.00  0.00            
+ATOM     59  C   PHE     3      20.190  19.590  20.080  1.00  0.00            
+ATOM     60  O   PHE     3      18.970  19.310  19.990  1.00  0.00            
+ATOM     61  N   GLY     4      21.170  18.790  20.520  1.00  0.00            
+ATOM     62  H   GLY     4      22.120  19.100  20.530  1.00  0.00            
+ATOM     63  CA  GLY     4      20.820  17.430  20.980  1.00  0.00            
+ATOM     64  HA1 GLY     4      20.070  17.070  20.420  1.00  0.00            
+ATOM     65  HA2 GLY     4      21.610  16.830  20.910  1.00  0.00            
+ATOM     66  C   GLY     4      20.370  17.570  22.430  1.00  0.00            
+ATOM     67  O   GLY     4      20.750  18.550  23.070  1.00  0.00            
+ATOM     68  N   ARG     5      19.500  16.690  22.880  1.00  0.00            
+ATOM     69  H   ARG     5      19.160  15.990  22.250  1.00  0.00            
+ATOM     70  CA  ARG     5      19.010  16.690  24.260  1.00  0.00            
+ATOM     71  HA  ARG     5      18.430  17.490  24.330  1.00  0.00            
+ATOM     72  CB  ARG     5      18.210  15.410  24.520  1.00  0.00            
+ATOM     73  HB1 ARG     5      17.450  15.370  23.880  1.00  0.00            
+ATOM     74  HB2 ARG     5      18.810  14.620  24.380  1.00  0.00            
+ATOM     75  CG  ARG     5      17.660  15.350  25.930  1.00  0.00            
+ATOM     76  HG1 ARG     5      18.420  15.320  26.580  1.00  0.00            
+ATOM     77  HG2 ARG     5      17.100  16.160  26.100  1.00  0.00            
+ATOM     78  CD  ARG     5      16.830  14.150  26.130  1.00  0.00            
+ATOM     79  HD1 ARG     5      16.490  14.140  27.070  1.00  0.00            
+ATOM     80  HD2 ARG     5      16.050  14.200  25.500  1.00  0.00            
+ATOM     81  NE  ARG     5      17.510  12.900  25.890  1.00  0.00            
+ATOM     82  HE  ARG     5      17.470  12.550  24.960  1.00  0.00            
+ATOM     83  CZ  ARG     5      18.180  12.160  26.750  1.00  0.00            
+ATOM     84  NH1 ARG     5      18.290  12.480  28.040  1.00  0.00            
+ATOM     85 HH11 ARG     5      17.840  13.310  28.380  1.00  0.00            
+ATOM     86 HH12 ARG     5      18.810  11.900  28.660  1.00  0.00            
+ATOM     87  NH2 ARG     5      18.700  10.990  26.320  1.00  0.00            
+ATOM     88 HH21 ARG     5      18.560  10.700  25.380  1.00  0.00            
+ATOM     89 HH22 ARG     5      19.210  10.410  26.950  1.00  0.00            
+ATOM     90  C   ARG     5      20.120  16.880  25.290  1.00  0.00            
+ATOM     91  O1  ARG     5      20.120  17.800  26.150  1.00  0.00            
+ATOM     92  O2  ARG     5      19.750  16.890  26.600  1.00  0.00            
+TER
+ENDMDL