Research Article
ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server
Table 2
*.itp files of cystein before (left) and after (right) applying ITP Adjuster 1.0.
| | Nr | Type | resnr | resid | Atom | cgnr | Charge | Mass | Nr | Type | resnr | resid | Atom | cgnr | Charge | Mass |
| | 1 | OA | 1 | CYS | O2 | 1 |
−0.180
| 15.9994 | 1 | OA | 1 | CYS | O2 | 1 |
−0.553855
| 15.9994 | | 2 | H | 1 | CYS | H22 | 1 |
0.057
| 1.0080 | 2 | H | 1 | CYS | H22 | 1 |
0.366426
| 1.0080 | | 3 | C | 1 | CYS | C3 | 1 |
0.372
| 12.0110 | 3 | C | 1 | CYS | C3 | 1 |
0.638891
| 12.0110 | | 4 | O | 1 | CYS | O1 | 1 |
−0.693
| 15.9994 | 4 | O | 1 | CYS | O1 | 1 |
−0.478926
| 15.9994 | | 5 | CH1 | 1 | CYS | C2 | 1 |
0.175
| 13.0190 | 5 | CH1 | 1 | CYS | C2 | 1 |
0.098300
| 13.0190 | | 6 | NT | 1 | CYS | N1 | 1 |
0.066
| 14.0067 | 6 | NT | 1 | CYS | N1 | 1 |
−0.630975
| 14.0067 | | 7 | H | 1 | CYS | H16 | 1 |
0.012
| 1.0080 | 7 | H | 1 | CYS | H16 | 1 |
0.282228
| 1.0080 | | 8 | H | 1 | CYS | H15 | 1 |
0.012
| 1.0080 | 8 | H | 1 | CYS | H15 | 1 |
0.282036
| 1.0080 | | 9 | CH2 | 1 | CYS | C1 | 1 |
0.153
| 14.0270 | 9 | CH2 | 1 | CYS | C1 | 1 |
−0.101843
| 14.0270 | | 10 | S | 1 | CYS | S1 | 1 |
0.077
| 32.0600 | 10 | S | 1 | CYS | S1 | 1 |
0.049643
| 32.0600 | | 11 | H | 1 | CYS | H13 | 1 |
−0.051
| 1.0080 | 11 | H | 1 | CYS | H13 | 1 |
0.048076
| 1.0080 |
|
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