Research Article
ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server
Table 3
*.itp files of ATP 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 | ATP | 012 | 1 |
−0.256
| 15.9994 | 1 | OA | 1 | ATP | 012 | 1 |
−0.674862
| 15.9994 | | 2 | H | 1 | ATP | H12 | 1 |
0.001
| 1.0080 | 2 | H | 1 | ATP | H12 | 1 |
0.395648
| 1.0080 | | 3 | P | 1 | ATP | P3 | 1 |
1.081
| 30.9738 | 3 | P | 1 | ATP | P3 | 1 |
1.542343
| 30.9738 | | 4 | OA | 1 | ATP | O13 | 1 |
−0.256
| 15.9994 | 4 | OA | 1 | ATP | O13 | 1 |
−0.731008
| 15.9994 | | 5 | H | 1 | ATP | H13 | 1 |
0.001
| 1.0080 | 5 | H | 1 | ATP | H13 | 1 |
0.418396
| 1.0080 | | 6 | OM | 1 | ATP | O7 | 1 |
−0.151
| 15.9994 | 6 | OM | 1 | ATP | O7 | 1 |
−0.606703
| 15.9994 | | 7 | OA | 1 | ATP | O6 | 1 |
0.246
| 15.9994 | 7 | OA | 1 | ATP | O6 | 1 |
−0.781970
| 15.9994 | | 8 | P | 1 | ATP | P2 | 1 |
1.081
| 30.9738 | 8 | P | 1 | ATP | P2 | 1 |
1.666306
| 30.9738 | | 9 | OA | 1 | ATP | O11 | 1 |
−0.256
| 15.9994 | 9 | OA | 1 | ATP | O11 | 1 |
−0.709606
| 15.9994 | | 10 | H | 1 | ATP | H11 | 1 |
0.001
| 1.0080 | 10 | H | 1 | ATP | H11 | 1 |
0.430751
| 1.0080 | | 11 | OM | 1 | ATP | O5 | 2 |
0.000
| 15.9994 | 11 | OM | 1 | ATP | O5 | 2 |
−0.656411
| 15.9994 | | 12 | OA | 1 | ATP | O4 | 3 |
−0.191
| 15.9994 | 12 | OA | 1 | ATP | O4 | 3 |
−0.836197
| 15.9994 | | 13 | P | 1 | ATP | P1 | 3 |
1.389
| 30.9738 | 13 | P | 1 | ATP | P1 | 3 |
1.661303
| 30.9738 | | 14 | OA | 1 | ATP | O10 | 3 |
−0.199
| 15.9994 | 14 | OA | 1 | ATP | O10 | 3 |
−0.668092
| 15.9994 | | 15 | H | 1 | ATP | H93 | 3 |
0.001
| 1.0080 | 15 | H | 1 | ATP | H93 | 3 |
0.410779
| 1.0080 | | 16 | OM | 1 | ATP | O3 | 4 |
−0.177
| 15.9994 | 16 | OM | 1 | ATP | O3 | 4 |
−0.641581
| 15.9994 | | 17 | OA | 1 | ATP | O2 | 4 |
−0.289
| 15.9994 | 17 | OA | 1 | ATP | O2 | 4 |
−0.604805
| 15.9994 | | 18 | CH2 | 1 | ATP | C10 | 4 |
−0.062
| 12.0110 | 18 | CH2 | 1 | ATP | C10 | 4 |
0.301881
| 12.0110 | | 19 | CH1 | 1 | ATP | C9 | 4 |
0.093
| 12.0110 | 19 | CH1 | 1 | ATP | C9 | 4 |
0.289979
| 12.0110 | | 20 | OA | 1 | ATP | O1 | 4 |
−0.289
| 15.9994 | 20 | OA | 1 | ATP | O1 | 4 |
−0.515384
| 15.9994 | | 21 | CH1 | 1 | ATP | C8 | 4 |
0.024
| 12.0110 | 21 | CH1 | 1 | ATP | C8 | 4 |
0.189925
| 12.0110 | | 22 | OA | 1 | ATP | O8 | 4 |
−0.301
| 15.9994 | 22 | OA | 1 | ATP | O8 | 4 |
−0.558061
| 15.9994 | | 23 | H | 1 | ATP | H82 | 4 |
0.001
| 1.0080 | 23 | H | 1 | ATP | H82 | 4 |
0.358163
| 1.0080 | | 24 | CH1 | 1 | ATP | C7 | 5 |
0.047
| 12.0110 | 24 | CH1 | 1 | ATP | C7 | 5 |
0.186587
| 12.0110 | | 25 | OA | 1 | ATP | O9 | 5 |
0.261
| 15.9994 | 25 | OA | 1 | ATP | O9 | 5 |
−0.541491
| 15.9994 | | 26 | H | 1 | ATP | H92 | 5 |
0.001
| 1.0080 | 26 | H | 1 | ATP | H92 | 5 |
0.370706
| 1.0080 | | 27 | CH1 | 1 | ATP | C6 | 5 |
0.126
| 12.0110 | 27 | CH1 | 1 | ATP | C6 | 5 |
0.578117
| 12.0110 | | 28 | NR | 1 | ATP | N3 | 5 |
0.169
| 14.0067 | 28 | NR | 1 | ATP | N3 | 5 |
−0.804205
| 14.0067 | | 29 | CR1 | 1 | ATP | C5 | 5 |
−0.059
| 12.0110 | 29 | CR1 | 1 | ATP | C5 | 5 |
0.257766
| 12.0110 | | 30 | HC | 1 | ATP | H51 | 5 |
−0.023
| 1.0080 | 30 | HC | 1 | ATP | H51 | 5 |
0.276650
| 1.0080 | | 31 | NR | 1 | ATP | N4 | 6 |
−0.499
| 14.0067 | 31 | NR | 1 | ATP | N4 | 6 |
−0.572949
| 14.0067 | | 32 | C | 1 | ATP | C3 | 6 |
0.096
| 12.0110 | 32 | C | 1 | ATP | C3 | 6 |
0.176370
| 12.0110 | | 33 | C | 1 | ATP | C4 | 6 |
0.247
| 12.0110 | 33 | C | 1 | ATP | C4 | 6 |
0.666733
| 12.0110 | | 34 | NR | 1 | ATP | N2 | 6 |
−0.512
| 14.0067 | 34 | NR | 1 | ATP | N2 | 6 |
−0.611459
| 14.0067 | | 35 | CR1 | 1 | ATP | C1 | 6 |
−0.048
| 12.0110 | 35 | CR1 | 1 | ATP | C1 | 6 |
0.210905
| 12.0110 | | 36 | HC | 1 | ATP | H1 | 6 |
−0.019
| 1.0080 | 36 | HC | 1 | ATP | H1 | 6 |
0.220957
| 1.0080 | | 37 | NR | 1 | ATP | N1 | 6 |
−0.512
| 14.0067 | 37 | NR | 1 | ATP | N1 | 6 |
−0.605878
| 14.0067 | | 38 | C | 1 | ATP | C2 | 6 |
0.247
| 12.0110 | 38 | C | 1 | ATP | C2 | 6 |
0.640460
| 12.0110 | | 39 | NT | 1 | ATP | N5 | 7 |
0.031
| 14.0270 | 39 | NT | 1 | ATP | N5 | 7 |
−0.794455
| 14.0270 | | 40 | H | 1 | ATP | H53 | 7 |
−0.016
| 1.0080 | 40 | H | 1 | ATP | H53 | 7 |
0.327604
| 1.0080 | | 41 | H | 1 | ATP | H52 | 7 |
−0.015
| 1.0080 | 41 | H | 1 | ATP | H52 | 7 |
0.336786
| 1.0080 |
|
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