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Make ligand atom names consistent with PDB file.

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This commit is contained in:
Nathan Baker
2020-06-28 17:56:59 -07:00
parent 50b1180ab4
commit d8a4bee4b6
1 changed files with 22 additions and 22 deletions
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44
pdb2pqr/tests/data/1HPX-ligand.mol2
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@@ -62,32 +62,32 @@ USER_CHARGES
54 H7 6.6440 6.0890 9.2580 H 1 UNK 0.000000
55 H8 8.6070 6.6600 7.9340 H 1 UNK 0.000000
56 H9 9.5090 5.1250 6.2510 H 1 UNK 0.000000
57 1H10 4.9080 5.4400 10.2800 H 1 UNK 0.000000
58 2H10 6.0650 4.2720 10.9200 H 1 UNK 0.000000
59 1H12 2.3020 0.1560 10.2490 H 1 UNK 0.000000
60 2H12 1.5120 1.7280 10.1470 H 1 UNK 0.000000
57 H101 4.9080 5.4400 10.2800 H 1 UNK 0.000000
58 H102 6.0650 4.2720 10.9200 H 1 UNK 0.000000
59 H121 2.3020 0.1560 10.2490 H 1 UNK 0.000000
60 H122 1.5120 1.7280 10.1470 H 1 UNK 0.000000
61 H14 5.4270 -0.8780 13.7600 H 1 UNK 0.000000
62 H15 3.6200 -0.2630 15.5740 H 1 UNK 0.000000
63 1H16 7.4370 -0.0070 14.9100 H 1 UNK 0.000000
64 2H16 6.7590 1.5900 14.9110 H 1 UNK 0.000000
63 H161 7.4370 -0.0070 14.9100 H 1 UNK 0.000000
64 H162 6.7590 1.5900 14.9110 H 1 UNK 0.000000
65 H18 5.5970 -3.7540 17.5730 H 1 UNK 0.000000
66 1H19 3.8610 -5.2070 17.1640 H 1 UNK 0.000000
67 2H19 4.9340 -5.9150 15.9680 H 1 UNK 0.000000
68 1H20 2.6870 -2.2030 15.7120 H 1 UNK 0.000000
69 2H20 3.7050 -2.1860 14.2570 H 1 UNK 0.000000
70 1H23 10.6090 -3.2990 15.2650 H 1 UNK 0.000000
71 2H23 9.4700 -2.5590 16.3820 H 1 UNK 0.000000
72 3H23 9.0370 -2.7940 14.6990 H 1 UNK 0.000000
73 1H24 10.1130 -5.6140 14.2890 H 1 UNK 0.000000
74 2H24 8.4540 -5.2410 13.8640 H 1 UNK 0.000000
75 3H24 8.7950 -6.5820 14.9380 H 1 UNK 0.000000
76 1H25 10.8970 -5.3850 16.6790 H 1 UNK 0.000000
77 2H25 9.4870 -6.1170 17.4210 H 1 UNK 0.000000
78 3H25 9.9560 -4.4740 17.8460 H 1 UNK 0.000000
66 H191 3.8610 -5.2070 17.1640 H 1 UNK 0.000000
67 H192 4.9340 -5.9150 15.9680 H 1 UNK 0.000000
68 H201 2.6870 -2.2030 15.7120 H 1 UNK 0.000000
69 H202 3.7050 -2.1860 14.2570 H 1 UNK 0.000000
70 H231 10.6090 -3.2990 15.2650 H 1 UNK 0.000000
71 H232 9.4700 -2.5590 16.3820 H 1 UNK 0.000000
72 H233 9.0370 -2.7940 14.6990 H 1 UNK 0.000000
73 H241 10.1130 -5.6140 14.2890 H 1 UNK 0.000000
74 H242 8.4540 -5.2410 13.8640 H 1 UNK 0.000000
75 H243 8.7950 -6.5820 14.9380 H 1 UNK 0.000000
76 H251 10.8970 -5.3850 16.6790 H 1 UNK 0.000000
77 H252 9.4870 -6.1170 17.4210 H 1 UNK 0.000000
78 H253 9.9560 -4.4740 17.8460 H 1 UNK 0.000000
79 H26 2.5370 2.2260 12.4440 H 1 UNK 0.000000
80 1H27 -0.9880 1.9690 12.8550 H 1 UNK 0.000000
81 2H27 -0.5410 2.3770 11.1910 H 1 UNK 0.000000
82 3H27 0.5380 2.8110 12.5230 H 1 UNK 0.000000
80 H271 -0.9880 1.9690 12.8550 H 1 UNK 0.000000
81 H272 -0.5410 2.3770 11.1910 H 1 UNK 0.000000
82 H273 0.5380 2.8110 12.5230 H 1 UNK 0.000000
83 H29 6.9930 3.0000 12.9840 H 1 UNK 0.000000
84 H30 7.9750 3.3650 10.7580 H 1 UNK 0.000000
85 H31 8.8870 1.4780 9.4630 H 1 UNK 0.000000