Dipole vector (in atomic units): 24.63 141.36 19.63
Mass Moments vector: 299.88 320.49 314.16
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| show whole-molecule | ChainID = A | Spherical | CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A PR INHIBITOR | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 1113. | 140. | 179.92 | 22. | 20. | 1. | 696. | 5401. | 0.0009 | 0.6250 |
| No.Dev.Units | -0.56 | -0.57 | -0.54 | -0.16 | -0.40 | 0.56 | 0.37 | 0.88 | 0.40 | 0.90 |
| Dipole vector (in atomic units): 24.63 141.36 19.63 Mass Moments vector: 299.88 320.49 314.16
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| show whole-molecule | ChainID = B | Spherical | CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A PR INHIBITOR | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 757. | 91. | 142.56 | 10. | 9. | 2. | 29. | 938. | 0.0026 | 0.0381 |
| No.Dev.Units | -0.86 | -0.90 | -0.79 | -0.88 | -0.96 | 0.69 | -1.23 | -0.46 | 0.71 | -1.17 |
| Dipole vector (in atomic units): 2.72 4.97 -1.97 Mass Moments vector: 218.57 246.00 273.19
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| show whole-molecule | ChainID = C | Elongated | CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A PR INHIBITOR | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 1113. | 140. | 179.91 | 22. | 20. | 1. | 722. | 5200. | 0.0009 | 0.6486 |
| No.Dev.Units | -0.56 | -0.57 | -0.54 | -0.16 | -0.40 | 0.56 | 0.43 | 0.82 | 0.40 | 0.99 |
| Dipole vector (in atomic units): 6.23 -146.62 -32.42 Mass Moments vector: 351.38 324.48 250.10
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| show whole-molecule | ChainID = D | Spherical | CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A PR INHIBITOR | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 757. | 91. | 142.39 | 10. | 9. | 2. | 25. | 1417. | 0.0026 | 0.0332 |
| No.Dev.Units | -0.86 | -0.90 | -0.79 | -0.88 | -0.96 | 0.69 | -1.24 | -0.31 | 0.71 | -1.19 |
| Dipole vector (in atomic units): 4.62 -1.07 -2.20 Mass Moments vector: 259.02 248.73 231.34
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