diff test-data/newbox.pdb @ 8:861b2487aaea draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 2f3d14b4f200100881e362b0f3b97f0e8a36d1f3"
author chemteam
date Wed, 29 Sep 2021 07:41:49 +0000
parents bfb65cb551d8
children
line wrap: on
line diff
--- a/test-data/newbox.pdb	Mon Nov 23 10:45:12 2020 +0000
+++ b/test-data/newbox.pdb	Wed Sep 29 07:41:49 2021 +0000
@@ -33,13 +33,13 @@
 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 1HG1 VAL     2      17.220  19.620  15.790  1.00  0.00            
-ATOM     33 2HG1 VAL     2      18.270  19.700  17.040  1.00  0.00            
-ATOM     34 3HG1 VAL     2      17.030  20.760  16.940  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 1HG2 VAL     2      17.280  21.170  14.010  1.00  0.00            
-ATOM     37 2HG2 VAL     2      17.070  22.450  15.000  1.00  0.00            
-ATOM     38 3HG2 VAL     2      18.330  22.420  13.970  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            
@@ -86,11 +86,11 @@
 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 1HH1 ARG     5      17.840  13.310  28.380  1.00  0.00            
-ATOM     86 2HH1 ARG     5      18.810  11.900  28.660  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 1HH2 ARG     5      18.560  10.700  25.380  1.00  0.00            
-ATOM     89 2HH2 ARG     5      19.210  10.410  26.950  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