Dipole vector (in atomic units): 75.12 -80.87 -11.21
Mass Moments vector: 256.85 542.49 385.71
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| show whole-molecule | ChainID = A | Elongated | HLA-DR1 IN COMPLEX WITH A SYNTHETIC PEPTIDE (AAYSDQATPL SUPERANTIGEN SEC3-3B2 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 1470. | 179. | 237.82 | 16. | 29. | -14. | 533. | 2411. | -0.0095 | 0.3625 |
| No.Dev.Units | -0.25 | -0.31 | -0.16 | -0.52 | 0.05 | -1.40 | -0.02 | -0.01 | -1.43 | -0.02 |
| Dipole vector (in atomic units): 75.12 -80.87 -11.21 Mass Moments vector: 256.85 542.49 385.71
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|
| show whole-molecule | ChainID = B | Elongated | HLA-DR1 IN COMPLEX WITH A SYNTHETIC PEPTIDE (AAYSDQATPL SUPERANTIGEN SEC3-3B2 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 1557. | 190. | 327.32 | 22. | 25. | -3. | 485. | 4250. | -0.0019 | 0.3115 |
| No.Dev.Units | -0.18 | -0.23 | 0.43 | -0.16 | -0.15 | 0.03 | -0.14 | 0.54 | -0.09 | -0.20 |
| Dipole vector (in atomic units): 27.75 13.32 -96.18 Mass Moments vector: 373.79 818.97 392.17
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|
| show whole-molecule | ChainID = C | Prolate | HLA-DR1 IN COMPLEX WITH A SYNTHETIC PEPTIDE (AAYSDQATPL SUPERANTIGEN SEC3-3B2 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 94. | 13. | 38.61 | 0. | 1. | -1. | 170. | 59. | -0.0106 | 1.8037 |
| No.Dev.Units | -1.42 | -1.42 | -1.48 | -1.47 | -1.36 | 0.30 | -0.89 | -0.72 | -1.62 | 5.08 |
| Dipole vector (in atomic units): 4.31 27.23 22.05 Mass Moments vector: 26.41 91.18 66.35
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|
| show whole-molecule | ChainID = D | Spherical | HLA-DR1 IN COMPLEX WITH A SYNTHETIC PEPTIDE (AAYSDQATPL SUPERANTIGEN SEC3-3B2 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| No.Atoms | No.Res. | RM | Pos.Res. | Neg.Res. | Charge | Dipole | Quadrapole | Crg./Nat. | Dip./Nat. | |
| Value | 1884. | 230. | 254.03 | 31. | 32. | -2. | 339. | 1411. | -0.0011 | 0.1802 |
| No.Dev.Units | 0.10 | 0.03 | -0.05 | 0.38 | 0.21 | 0.16 | -0.49 | -0.31 | 0.06 | -0.67 |
| Dipole vector (in atomic units): -10.29 -42.05 -55.88 Mass Moments vector: 447.16 388.77 479.27
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