Dipole vector (in atomic units): 54.31 -28.73 68.59
Mass Moments vector: 428.59 352.28 254.07
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| show whole-molecule | ChainID = A | Elongated | CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-8 WITH THE KETONE INHIBITOR ZEVD-DCBMK | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 1220. | 153. | 203.40 | 17. | 19. | -2. | 442. | 2258. | -0.0016 | 0.3625 |
| No.Dev.Units | -0.47 | -0.48 | -0.39 | -0.46 | -0.45 | 0.16 | -0.24 | -0.06 | -0.04 | -0.02 |
| Dipole vector (in atomic units): 54.31 -28.73 68.59 Mass Moments vector: 428.59 352.28 254.07
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| show whole-molecule | ChainID = B | Elongated | CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-8 WITH THE KETONE INHIBITOR ZEVD-DCBMK | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 712. | 86. | 139.21 | 11. | 10. | 1. | 153. | 1608. | 0.0014 | 0.2153 |
| No.Dev.Units | -0.90 | -0.93 | -0.81 | -0.82 | -0.91 | 0.56 | -0.93 | -0.25 | 0.49 | -0.55 |
| Dipole vector (in atomic units): 25.22 9.01 17.37 Mass Moments vector: 295.63 150.67 253.61
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| show whole-molecule | ChainID = T | Elongated | CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-8 WITH THE KETONE INHIBITOR ZEVD-DCBMK | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 24. | 3. | 6.64 | 0. | 1. | -2. | 53. | 31. | -0.0833 | 2.2233 |
| No.Dev.Units | -1.48 | -1.49 | -1.69 | -1.47 | -1.36 | 0.16 | -1.17 | -0.73 | -14.37 | 6.56 |
| Dipole vector (in atomic units): -6.68 6.84 -5.65 Mass Moments vector: 10.30 7.51 15.30
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| show whole-molecule | ChainID = C | Spherical | CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-8 WITH THE KETONE INHIBITOR ZEVD-DCBMK | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 1220. | 153. | 203.31 | 17. | 19. | -2. | 387. | 4941. | -0.0016 | 0.3169 |
| No.Dev.Units | -0.47 | -0.48 | -0.39 | -0.46 | -0.45 | 0.16 | -0.37 | 0.74 | -0.04 | -0.19 |
| Dipole vector (in atomic units): -70.40 -9.57 -37.84 Mass Moments vector: 333.63 310.92 405.04
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| show whole-molecule | ChainID = D | Elongated | CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-8 WITH THE KETONE INHIBITOR ZEVD-DCBMK | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 712. | 86. | 138.70 | 11. | 10. | 1. | 139. | 2977. | 0.0014 | 0.1948 |
| No.Dev.Units | -0.90 | -0.93 | -0.82 | -0.82 | -0.91 | 0.56 | -0.97 | 0.16 | 0.49 | -0.62 |
| Dipole vector (in atomic units): -21.01 3.58 -19.49 Mass Moments vector: 229.40 187.87 291.93
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| show whole-molecule | ChainID = U | Spherical | CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-8 WITH THE KETONE INHIBITOR ZEVD-DCBMK | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 24. | 3. | 6.64 | 0. | 1. | -2. | 54. | 36. | -0.0833 | 2.2305 |
| No.Dev.Units | -1.48 | -1.49 | -1.69 | -1.47 | -1.36 | 0.16 | -1.17 | -0.73 | -14.37 | 6.59 |
| Dipole vector (in atomic units): 10.74 -1.35 2.64 Mass Moments vector: 11.32 9.79 13.14
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