Dipole vector (in atomic units): -145.42 -16.29 -35.97
Mass Moments vector: 317.17 335.55 283.16
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| show whole-molecule | ChainID = A | Spherical | CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A PH KETONE INHIBITOR | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 1113. | 140. | 180.55 | 22. | 20. | 1. | 724. | 5552. | 0.0009 | 0.6503 |
| No.Dev.Units | -0.56 | -0.57 | -0.54 | -0.16 | -0.40 | 0.56 | 0.43 | 0.93 | 0.40 | 0.99 |
| Dipole vector (in atomic units): -145.42 -16.29 -35.97 Mass Moments vector: 317.17 335.55 283.16
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|
| show whole-molecule | ChainID = B | Spherical | CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A PH KETONE INHIBITOR | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 757. | 91. | 143.16 | 10. | 9. | 2. | 54. | 1756. | 0.0026 | 0.0716 |
| No.Dev.Units | -0.86 | -0.90 | -0.79 | -0.88 | -0.96 | 0.69 | -1.17 | -0.21 | 0.71 | -1.05 |
| Dipole vector (in atomic units): -5.85 -7.68 5.85 Mass Moments vector: 236.98 242.18 263.91
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| show whole-molecule | ChainID = C | Spherical | CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A PH KETONE INHIBITOR | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 24. | 3. | 6.66 | 0. | 1. | -2. | 24. | 17. | -0.0833 | 1.0028 |
| No.Dev.Units | -1.48 | -1.49 | -1.69 | -1.47 | -1.36 | 0.16 | -1.24 | -0.73 | -14.37 | 2.24 |
| Dipole vector (in atomic units): 4.36 1.95 1.50 Mass Moments vector: 10.44 11.79 12.30
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