Dipole vector (in atomic units): -158.42 29.94 -11.76
Mass Moments vector: 324.12 278.03 335.92
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| show whole-molecule | ChainID = A | Spherical | CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A CI METHYL ESTER INHIBITOR | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 1113. | 140. | 181.11 | 22. | 20. | 1. | 776. | 4703. | 0.0009 | 0.6976 |
| No.Dev.Units | -0.56 | -0.57 | -0.54 | -0.16 | -0.40 | 0.56 | 0.56 | 0.67 | 0.40 | 1.16 |
| Dipole vector (in atomic units): -158.42 29.94 -11.76 Mass Moments vector: 324.12 278.03 335.92
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| show whole-molecule | ChainID = B | Spherical | CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A CI METHYL ESTER INHIBITOR | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 757. | 91. | 143.70 | 10. | 9. | 2. | 22. | 1542. | 0.0026 | 0.0293 |
| No.Dev.Units | -0.86 | -0.90 | -0.78 | -0.88 | -0.96 | 0.69 | -1.25 | -0.27 | 0.71 | -1.20 |
| Dipole vector (in atomic units): 0.47 -0.36 -4.58 Mass Moments vector: 245.40 261.14 239.63
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