Parents order altered
carlesperez94 opened this issue · comments
When we prepare the template parameters for the following PDB we obtain a rare order of the parent atoms.
The template looks like this:
* LIGAND DATABASE FILE (OPLS2005)
* File generated with peleffy-1.2.0
*
GRW 33 34 56 108 0
1 0 M NT _N__ 0 108.606693 179.415320 -163.820459
2 1 M CT1 _CA_ 0 1.457284 170.638138 28.917081
3 1 M H _H__ 0 1.016969 55.784395 -14.161055
4 1 M H _HN_ 0 1.009753 79.911793 -131.264244
5 2 M CO4 _C__ 0 1.533600 147.041424 88.063667
6 2 M HC _HA_ 0 1.089838 136.270666 -158.331037
7 5 M O _O__ 0 1.232575 147.472004 -33.830796
8 5 M HC _HXT 0 1.079654 143.116456 146.141529
9 2 S CT _CB_ 0 1.541670 147.631875 -43.124629
10 9 S S _SG_ 0 1.820910 150.263142 40.692120
11 9 S HC _HB3 0 1.087497 136.883603 -80.728582
12 9 S HC _HB2 0 1.089185 138.612431 163.452275
13 10 S CD _C4_ 0 1.798020 139.812129 -97.008703
14 13 S CQ _C1_ 0 1.490329 148.982736 -109.065801
Should the atom 9 be defined before 7?