[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / SinglePeptideFragments_EditconfTest_ProducesMatchingOutputStructureFileUsingIndexGroup_6.xml
| blob | dbb354748f84bd0f232d6e1278a67470aab92499 |
1 <?xml version="1.0"?>
2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
3 <ReferenceData>
4 <String Name="Output file type using index group">pdb</String>
5 <OutputFiles Name="Files">
6 <File Name="-o">
7 <String Name="Contents"><![CDATA[
8 TITLE Protein (first fragment of regressiontests/complex/aminoacids.gro)
9 REMARK THIS IS A SIMULATION BOX
10 CRYST1 80.562 56.371 74.450 90.00 90.00 90.00 P 1 1
11 MODEL 1
12 ATOM 13 N CYS 3 41.410 19.640 -0.130 1.00 0.00
13 ATOM 14 H CYS 3 41.930 19.880 -0.950 1.00 0.00
14 ATOM 15 CA CYS 3 40.000 19.960 -0.040 1.00 0.00
15 ATOM 16 HA CYS 3 39.730 19.550 0.830 1.00 0.00
16 ATOM 17 CB CYS 3 39.690 21.510 -0.040 1.00 0.00
17 ATOM 18 HB1 CYS 3 40.090 21.900 -0.870 1.00 0.00
18 ATOM 19 HB2 CYS 3 38.700 21.620 -0.070 1.00 0.00
19 ATOM 20 SG CYS 3 40.430 22.190 1.470 1.00 0.00
20 ATOM 21 HG CYS 3 40.260 23.170 1.510 1.00 0.00
21 ATOM 22 C CYS 3 39.300 19.330 -1.220 1.00 0.00
22 ATOM 23 O CYS 3 38.170 19.680 -1.550 1.00 0.00
23 ATOM 24 N ASP 4 40.000 18.460 -1.980 1.00 0.00
24 ATOM 25 H ASP 4 40.970 18.370 -1.750 1.00 0.00
25 ATOM 26 CA ASP 4 39.530 17.640 -3.090 1.00 0.00
26 ATOM 27 HA ASP 4 39.110 18.220 -3.790 1.00 0.00
27 ATOM 28 CB ASP 4 40.780 16.940 -3.740 1.00 0.00
28 ATOM 29 HB1 ASP 4 40.500 16.360 -4.510 1.00 0.00
29 ATOM 30 HB2 ASP 4 41.440 17.620 -4.060 1.00 0.00
30 ATOM 31 CG ASP 4 41.430 16.080 -2.680 1.00 0.00
31 ATOM 32 OD1 ASP 4 41.220 14.850 -2.810 1.00 0.00
32 ATOM 33 OD2 ASP 4 41.940 16.580 -1.630 1.00 0.00
33 ATOM 34 C ASP 4 38.410 16.690 -2.560 1.00 0.00
34 ATOM 35 O ASP 4 37.470 17.010 -1.820 1.00 0.00
35 TER
36 ENDMDL
37 ]]></String>
38 </File>
39 </OutputFiles>
40 </ReferenceData>