| Site | Residue | pLDDT | pLDDT confidence | pLDDT10 | pLDDT10 confidence | SASA | SASA [Ų] | SASA10 | SASA10 [Ų] | RSA | RSA unformatted | RSA10 | RSA10 unformatted | Surface | Surface10 (not used) | Disorder (not used) | Disorder | Sec. str. | Secondary structure | Isomer | Phi (φ) | Psi (ψ) | Omega (ω) | Chi 1 (χ1) | Chi 2 (χ2) | Chi 3 (χ3) | Chi 4 (χ4) | Chi 5 (χ5) | Tau (τ) | Contacts (colored by PAE) | Contact details |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | M | 93.2 | Very high | 92.3 | Very high | 39 Ų | 39 | 42.3 Ų | 42.3 | 19% | 0.192 | 24% | 0.242 | C | C | . | . | 0 | -69.1 | 0 | -150.1 | 59.4 | -120.5 | 0 | 0 | 112.1 | R3 E4 R5 L18 P61 A65 S90 I98 F117 | M1-R3 VanDerWaalsContact C-N 3.26Å; M1-R3 PolarHBondContact O-N 3.39Å; M1-R3 VanDerWaalsContact O-N 3.09Å; M1-E4 PolarHBondContact O-N 3.06Å; M1-R5 HydrophobicContact CE-CG 4.01Å; M1-R5 PolarHBondContact O-N 2.73Å; M1-R5 VanDerWaalsContact O-N 3.14Å; M1-L18 HydrophobicContact CG-CD1 3.76Å; M1-P61 HydrophobicContact SD-CB 3.95Å; M1-A65 HydrophobicContact CE-CB 4.09Å; M1-S90 WeakPolarHBondContact CE-O 3.19Å; M1-I98 HydrophobicContact CB-CD1 4.48Å; M1-I98 HydrophobicContact CG-CD1 4.09Å; M1-F117 HydrophobicContact CG-CE1 4.43Å; M1-F117 HydrophobicContact SD-CZ 4.39Å | |||
| 2 | N | 93.8 | Very high | 92.4 | Very high | 55 Ų | 55 | 38.9 Ų | 38.9 | 29% | 0.294 | 22% | 0.223 | S | C | . | . | H | α-helix | trans | -56.5 | -25 | -176.3 | -79.8 | -12 | 0 | 0 | 0 | 116.8 | L18 K147 | N2-L18 PolarHBondContact ND2-O 2.74Å; N2-L18 WeakPolarHBondContact OD1-CB 3.32Å; N2-L18 PolarHBondContact OD1-N 2.61Å; N2-K147 HydrophobicContact CB-CD 4.38Å; N2-K147 VanDerWaalsContact O-CD 3.29Å; N2-K147 WeakPolarHBondContact O-CD 3.26Å; N2-K147 WeakPolarHBondContact O-CE 3.5Å; N2-K147 PolarHBondContact O-NZ 2.78Å |
| 3 | R | 92.1 | Very high | 92.6 | Very high | 133 Ų | 133 | 41.2 Ų | 41.2 | 50% | 0.502 | 23% | 0.228 | S | C | . | . | H | α-helix | trans | -70.7 | -50.5 | 171.3 | -176.9 | -175.1 | 62.5 | -161.4 | -6.6 | 111.5 | M1 R5 A6 N7 | M1-R3 VanDerWaalsContact C-N 3.26Å; M1-R3 PolarHBondContact O-N 3.39Å; M1-R3 VanDerWaalsContact O-N 3.09Å; R3-R5 VanDerWaalsContact C-N 3.26Å; R3-R5 PolarHBondContact O-N 2.97Å; R3-A6 WeakPolarHBondContact O-CB 3.28Å; R3-A6 PolarHBondContact O-N 2.95Å; R3-N7 PolarHBondContact O-N 2.65Å |
| 4 | E | 94.1 | Very high | 92.7 | Very high | 32 Ų | 32 | 39.3 Ų | 39.3 | 15% | 0.15 | 22% | 0.218 | C | C | . | . | H | α-helix | trans | -62.9 | -35.1 | -178.6 | -32.4 | -47.4 | 133.1 | 0 | 0 | 111.6 | M1 A6 N7 P61 A62 A65 | M1-E4 PolarHBondContact O-N 3.06Å; E4-A6 VanDerWaalsContact C-N 3.33Å; E4-A6 PolarHBondContact O-N 2.7Å; E4-N7 PolarHBondContact O-N 2.68Å; E4-P61 HydrophobicContact CG-CB 4.23Å; E4-A62 HydrophobicContact CG-CB 4.46Å; E4-A65 HydrophobicContact CB-CB 3.51Å; E4-A65 HydrophobicContact CG-CB 4.34Å |
| 5 | R | 94.7 | Very high | 92.9 | Very high | 2 Ų | 2 | 36.7 Ų | 36.7 | 1% | 0.008 | 20% | 0.204 | C | C | . | . | H | α-helix | trans | -62.6 | -32 | 173.4 | -74.8 | 173.6 | 67.5 | 88.9 | -7.2 | 114.1 | M1 R3 V8 M15 G16 S90 Y92 Y93 K94 K147 | M1-R5 HydrophobicContact CE-CG 4.01Å; M1-R5 PolarHBondContact O-N 2.73Å; M1-R5 VanDerWaalsContact O-N 3.14Å; R3-R5 VanDerWaalsContact C-N 3.26Å; R3-R5 PolarHBondContact O-N 2.97Å; R5-V8 WeakPolarHBondContact O-CG1 3.19Å; R5-M15 HydrophobicContact CB-CG 4.07Å; R5-M15 HydrophobicContact CB-SD 3.88Å; R5-M15 HydrophobicContact CG-SD 4.21Å; R5-M15 VanDerWaalsContact CZ-SD 3.54Å; R5-M15 WeakPolarHBondContact O-CE 3.47Å; R5-M15 WeakPolarHBondContact O-CG 3.02Å; R5-G16 PolarHBondContact NE-O 2.86Å; R5-G16 PolarHBondContact NH2-O 2.62Å; R5-S90 PolarHBondContact NH1-O 3.08Å; R5-Y92 VanDerWaalsContact CZ-O 3.22Å; R5-Y92 PolarHBondContact NH1-O 3.14Å; R5-Y92 PolarHBondContact NH2-O 3.3Å; R5-Y93 PolarHBondContact NH2-O 3.03Å; R5-K94 PolarHBondContact NH2-O 2.78Å; R5-K147 HydrophobicContact CB-CD 4.41Å |
| 6 | A | 92.8 | Very high | 92.9 | Very high | 3 Ų | 3 | 34.6 Ų | 34.6 | 3% | 0.025 | 19% | 0.192 | C | C | . | . | H | α-helix | trans | -71.4 | -36.3 | 174 | 0 | 0 | 0 | 0 | 0 | 111.8 | R3 E4 V8 Q133 Q146 K147 | R3-A6 WeakPolarHBondContact O-CB 3.28Å; R3-A6 PolarHBondContact O-N 2.95Å; E4-A6 VanDerWaalsContact C-N 3.33Å; E4-A6 PolarHBondContact O-N 2.7Å; A6-V8 VanDerWaalsContact C-N 3.29Å; A6-V8 PolarHBondContact O-N 2.68Å; A6-Q133 PolarHBondContact O-NE2 3.48Å; A6-Q146 HydrophobicContact CB-CB 4.02Å; A6-K147 HydrophobicContact CB-CG 4.25Å |
| 7 | N | 91.4 | Very high | 93 | Very high | 79 Ų | 79 | 33.1 Ų | 33.1 | 42% | 0.422 | 19% | 0.185 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -90 | 23.6 | -171 | -60.2 | -7.9 | 0 | 0 | 0 | 113.5 | R3 E4 | R3-N7 PolarHBondContact O-N 2.65Å; E4-N7 PolarHBondContact O-N 2.68Å |
| 8 | V | 92.7 | Very high | 93.1 | Very high | 6 Ų | 6 | 32.1 Ų | 32.1 | 4% | 0.036 | 18% | 0.179 | C | C | . | . | trans | -71.6 | 147.7 | -176.9 | -65.5 | 0 | 0 | 0 | 0 | 112.4 | R5 A6 G10 G11 A12 M15 T91 Y128 | R5-V8 WeakPolarHBondContact O-CG1 3.19Å; A6-V8 VanDerWaalsContact C-N 3.29Å; A6-V8 PolarHBondContact O-N 2.68Å; V8-G10 PolarHBondContact O-N 2.83Å; V8-G11 PolarHBondContact O-N 2.75Å; V8-G11 VanDerWaalsContact O-N 3.09Å; V8-A12 HydrophobicContact CG2-CB 3.6Å; V8-M15 HydrophobicContact CG1-CE 4.13Å; V8-M15 HydrophobicContact CG2-CE 3.83Å; V8-T91 HydrophobicContact CG1-CG2 3.62Å; V8-Y128 HydrophobicContact CB-CD1 4.42Å; V8-Y128 HydrophobicContact CB-CE1 3.69Å; V8-Y128 HydrophobicContact CB-CE2 4.26Å; V8-Y128 HydrophobicContact CG1-CE1 4.11Å; V8-Y128 HydrophobicContact CG2-CD1 4.12Å; V8-Y128 HydrophobicContact CG2-CD2 4.05Å; V8-Y128 HydrophobicContact CG2-CE1 3.75Å; V8-Y128 HydrophobicContact CG2-CE2 3.66Å; V8-Y128 HydrophobicContact CG2-CG 4.27Å | ||
| 9 | P | 90.6 | Very high | 93.2 | Very high | 44 Ų | 44 | 34.9 Ų | 34.9 | 29% | 0.286 | 20% | 0.197 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -54.4 | 129.6 | -176.3 | -24.8 | 30.3 | 0 | 0 | 0 | 114 | G11 P67 T73 Y128 | P9-G11 VanDerWaalsContact C-N 3.28Å; P9-G11 PolarHBondContact O-N 2.7Å; P9-P67 HydrophobicContact CG-CG 3.53Å; P9-T73 HydrophobicContact CB-CG2 4.08Å; P9-T73 HydrophobicContact CG-CG2 4.19Å; P9-Y128 WeakPolarHBondContact CD-OH 3.46Å; P9-Y128 PolarHBondContact O-OH 2.74Å |
| 10 | G | 88.8 | Confident | 93.3 | Very high | 59 Ų | 59 | 41.3 Ų | 41.3 | 61% | 0.608 | 22% | 0.218 | S | C | * | . | T | Hydrogen-bonded Turn | trans | 77.8 | 5.1 | -179.9 | 0 | 0 | 0 | 0 | 0 | 115.3 | V8 G131 | V8-G10 PolarHBondContact O-N 2.83Å; G10-G131 PolarHBondContact O-N 2.81Å |
| 11 | G | 90.8 | Very high | 93.5 | Very high | 13 Ų | 13 | 41.5 Ų | 41.5 | 13% | 0.134 | 22% | 0.219 | C | C | . | . | trans | 69.8 | 163.9 | -174.4 | 0 | 0 | 0 | 0 | 0 | 112.6 | V8 P9 Y128 K130 G131 | V8-G11 PolarHBondContact O-N 2.75Å; V8-G11 VanDerWaalsContact O-N 3.09Å; P9-G11 VanDerWaalsContact C-N 3.28Å; P9-G11 PolarHBondContact O-N 2.7Å; G11-Y128 WeakPolarHBondContact O-CE2 3.29Å; G11-K130 WeakPolarHBondContact O-CA 3.46Å; G11-G131 CarbonylContact C-O 3.49Å; G11-G131 WeakPolarHBondContact CA-O 3.42Å; G11-G131 PolarHBondContact O-N 3.17Å | ||
| 12 | A | 93.9 | Very high | 93.6 | Very high | 2 Ų | 2 | 42.7 Ų | 42.7 | 2% | 0.017 | 24% | 0.236 | C | C | . | . | B | Isolated β-bridge | trans | -136.5 | 115.5 | -178.2 | 0 | 0 | 0 | 0 | 0 | 112.3 | V8 N14 M15 Y128 E129 G131 Q133 C134 | V8-A12 HydrophobicContact CG2-CB 3.6Å; A12-N14 VanDerWaalsContact C-N 3.31Å; A12-N14 PolarHBondContact O-N 2.8Å; A12-M15 HydrophobicContact CB-CB 3.72Å; A12-M15 HydrophobicContact CB-CE 3.74Å; A12-Y128 HydrophobicContact CB-CD2 3.52Å; A12-Y128 HydrophobicContact CB-CE2 4.18Å; A12-Y128 HydrophobicContact CB-CG 3.91Å; A12-E129 CarbonylContact C-O 3.16Å; A12-E129 WeakPolarHBondContact CA-O 3.21Å; A12-G131 PolarHBondContact N-O 2.8Å; A12-Q133 WeakPolarHBondContact O-CA 3.49Å; A12-C134 PolarHBondContact O-N 2.98Å |
| 13 | K | 94.5 | Very high | 93.7 | Very high | 68 Ų | 68 | 43.5 Ų | 43.5 | 30% | 0.296 | 25% | 0.246 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -64.7 | -34.6 | -176 | -60 | 179.1 | 168.3 | 168.1 | 0 | 113.5 | E129 K130 T132 C134 S135 S136 | K13-E129 HydrophobicContact CB-CB 4.45Å; K13-E129 HydrophobicContact CD-CB 4.42Å; K13-E129 PolarHBondContact N-O 2.9Å; K13-K130 WeakPolarHBondContact CD-O 3.45Å; K13-K130 WeakPolarHBondContact CE-O 3.48Å; K13-K130 WeakPolarHBondContact CG-O 3.22Å; K13-T132 WeakPolarHBondContact CA-O 3.24Å; K13-C134 CarbonylContact O-C 3.5Å; K13-C134 VanDerWaalsContact O-CA 3.24Å; K13-C134 WeakPolarHBondContact O-CA 3.29Å; K13-C134 PolarHBondContact O-N 3.03Å; K13-S135 VanDerWaalsContact CG-OG 3.28Å; K13-S135 WeakPolarHBondContact CG-OG 3Å; K13-S135 PolarHBondContact O-N 3.03Å; K13-S136 CarbonylContact O-C 3.59Å; K13-S136 PolarHBondContact O-N 2.56Å |
| 14 | N | 94.1 | Very high | 93.8 | Very high | 15 Ų | 15 | 37.4 Ų | 37.4 | 8% | 0.08 | 22% | 0.223 | C | C | . | . | T | Hydrogen-bonded Turn | trans | -121.4 | 20.7 | -165.6 | 64.4 | -4.4 | 0 | 0 | 0 | 112.9 | A12 G16 Y93 E129 | A12-N14 VanDerWaalsContact C-N 3.31Å; A12-N14 PolarHBondContact O-N 2.8Å; N14-G16 PolarHBondContact O-N 3.42Å; N14-Y93 HydrophobicContact CB-CD2 4.23Å; N14-E129 VanDerWaalsContact ND2-CD 3.3Å; N14-E129 VanDerWaalsContact ND2-CG 3.32Å; N14-E129 WeakPolarHBondContact ND2-CG 3.32Å; N14-E129 PolarHBondContact ND2-OE1 2.76Å; N14-E129 PolarHBondContact OD1-N 3.28Å; N14-E129 VanDerWaalsContact OD1-N 3.12Å |
| 15 | M | 95.4 | Very high | 93.9 | Very high | 1 Ų | 1 | 36.5 Ų | 36.5 | 1% | 0.005 | 22% | 0.221 | C | C | . | . | trans | -71.7 | 100.3 | -174 | -175.6 | 65.1 | 63.8 | 0 | 0 | 112.3 | R5 V8 A12 T91 Y128 K147 C148 | R5-M15 HydrophobicContact CB-CG 4.07Å; R5-M15 HydrophobicContact CB-SD 3.88Å; R5-M15 HydrophobicContact CG-SD 4.21Å; R5-M15 VanDerWaalsContact CZ-SD 3.54Å; R5-M15 WeakPolarHBondContact O-CE 3.47Å; R5-M15 WeakPolarHBondContact O-CG 3.02Å; V8-M15 HydrophobicContact CG1-CE 4.13Å; V8-M15 HydrophobicContact CG2-CE 3.83Å; A12-M15 HydrophobicContact CB-CB 3.72Å; A12-M15 HydrophobicContact CB-CE 3.74Å; M15-T91 WeakPolarHBondContact CE-O 3.2Å; M15-Y128 HydrophobicContact CE-CD1 3.88Å; M15-Y128 HydrophobicContact CE-CG 3.9Å; M15-K147 HydrophobicContact CB-CG 4.47Å; M15-K147 HydrophobicContact CG-CG 3.98Å; M15-K147 CarbonylContact O-C 3.18Å; M15-K147 VanDerWaalsContact O-CA 3.25Å; M15-K147 WeakPolarHBondContact O-CA 3.48Å; M15-K147 VanDerWaalsContact O-CB 3.25Å; M15-K147 WeakPolarHBondContact O-CB 2.8Å; M15-C148 PolarHBondContact O-N 3.39Å | ||
| 16 | G | 94.1 | Very high | 93.9 | Very high | 2 Ų | 2 | 40.6 Ų | 40.6 | 2% | 0.021 | 24% | 0.24 | C | C | . | . | B | Isolated β-bridge | trans | -67.7 | 144.9 | 175.3 | 0 | 0 | 0 | 0 | 0 | 113.8 | R5 N14 Y93 C148 | R5-G16 PolarHBondContact NE-O 2.86Å; R5-G16 PolarHBondContact NH2-O 2.62Å; N14-G16 PolarHBondContact O-N 3.42Å; G16-Y93 VanDerWaalsContact CA-O 3.31Å; G16-Y93 WeakPolarHBondContact CA-O 3.09Å; G16-Y93 PolarHBondContact N-O 2.83Å; G16-C148 CarbonylContact C-O 3.49Å; G16-C148 WeakPolarHBondContact CA-O 3.41Å |
| 17 | C | 93.6 | Very high | 93.9 | Very high | 10 Ų | 10 | 41.9 Ų | 41.9 | 7% | 0.068 | 25% | 0.247 | C | C | . | . | P | Polyproline II helix | trans | -69.8 | 146.4 | 172.4 | -65.5 | 0 | 0 | 0 | 0 | 112.4 | R95 G96 K147 C148 C149 | C17-R95 WeakPolarHBondContact O-CA 3.39Å; C17-G96 PolarHBondContact O-N 2.72Å; C17-K147 VanDerWaalsContact SG-CB 3.56Å; C17-C148 PolarHBondContact N-O 3.41Å; C17-C148 VanDerWaalsContact SG-C 3.59Å; C17-C148 PolarHBondContact SG-O 2.85Å; C17-C148 VanDerWaalsContact SG-O 3.33Å; C17-C149 HydrophobicContact CB-CB 4.08Å; C17-C149 WeakPolarHBondContact CB-SG 3.38Å; C17-C149 WeakPolarHBondContact SG-CA 3.02Å; C17-C149 WeakPolarHBondContact SG-CB 3.4Å; C17-C149 CovalentContact SG-SG 2.04Å; C17-C149 PolarHBondContact SG-SG 2.85Å |
| 18 | L | 94.7 | Very high | 94.1 | Very high | 14 Ų | 14 | 38.1 Ų | 38.1 | 7% | 0.073 | 23% | 0.226 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -101.6 | 131.5 | 168.1 | -62.4 | 173.8 | 0 | 0 | 0 | 110.9 | M1 N2 G96 I98 F117 | M1-L18 HydrophobicContact CG-CD1 3.76Å; N2-L18 PolarHBondContact ND2-O 2.74Å; N2-L18 WeakPolarHBondContact OD1-CB 3.32Å; N2-L18 PolarHBondContact OD1-N 2.61Å; L18-G96 CarbonylContact C-O 3.51Å; L18-G96 VanDerWaalsContact CA-O 3.22Å; L18-G96 WeakPolarHBondContact CA-O 3.43Å; L18-I98 HydrophobicContact CB-CG2 4.07Å; L18-I98 HydrophobicContact CD1-CD1 4.47Å; L18-F117 HydrophobicContact CD1-CD1 3.99Å; L18-F117 HydrophobicContact CD1-CE1 3.7Å |
| 19 | T | 94.9 | Very high | 94.2 | Very high | 86 Ų | 86 | 41.2 Ų | 41.2 | 53% | 0.528 | 24% | 0.239 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -105.6 | 156.2 | 174.2 | 54 | 0 | 0 | 0 | 0 | 111.3 | G96 K97 I98 | T19-G96 PolarHBondContact N-O 3.31Å; T19-K97 CarbonylContact O-C 3.59Å; T19-K97 VanDerWaalsContact O-CA 3.29Å; T19-K97 WeakPolarHBondContact O-CA 3.21Å; T19-I98 PolarHBondContact O-N 3.33Å |
| 20 | W | 96.1 | Very high | 94.2 | Very high | 162 Ų | 162 | 44 Ų | 44 | 61% | 0.614 | 25% | 0.247 | S | C | * | . | E | Extended strand (participates in β ladder) | trans | -73.8 | 148 | 177.5 | -179.8 | -104.6 | 0 | 0 | 0 | 111.6 | A25 I98 C100 | W20-A25 HydrophobicContact CH2-CB 3.84Å; W20-A25 HydrophobicContact CZ2-CB 3.57Å; W20-I98 CarbonylContact C-O 3.53Å; W20-I98 WeakPolarHBondContact CA-O 3.43Å; W20-C100 HydrophobicContact CH2-CB 4.39Å; W20-C100 VanDerWaalsContact CH2-N 3.34Å; W20-C100 HydrophobicContact CZ3-CB 4.18Å |
| 21 | N | 96.8 | Very high | 94.4 | Very high | 46 Ų | 46 | 41.1 Ų | 41.1 | 25% | 0.246 | 22% | 0.218 | C | C | . | . | trans | -145.5 | 130.1 | 169.3 | 179.9 | -93.5 | 0 | 0 | 0 | 112.3 | S23 L24 A25 K97 I98 | N21-S23 WeakPolarHBondContact OD1-CA 3.12Å; N21-S23 WeakPolarHBondContact OD1-CB 3.45Å; N21-S23 PolarHBondContact OD1-N 3.31Å; N21-L24 HydrophobicContact CB-CB 4.41Å; N21-L24 HydrophobicContact CB-CD1 4.31Å; N21-L24 HydrophobicContact CB-CG 4.4Å; N21-L24 PolarHBondContact OD1-N 2.81Å; N21-A25 PolarHBondContact O-N 2.81Å; N21-K97 HydrophobicContact CB-CB 3.74Å; N21-K97 HydrophobicContact CB-CD 3.94Å; N21-K97 HydrophobicContact CB-CG 4.11Å; N21-I98 PolarHBondContact N-O 2.87Å | ||
| 22 | A | 96.5 | Very high | 94.5 | Very high | 65 Ų | 65 | 40.5 Ų | 40.5 | 54% | 0.537 | 21% | 0.211 | S | C | . | . | H | α-helix | trans | -68.9 | -35.7 | -177.6 | 0 | 0 | 0 | 0 | 0 | 113.6 | A25 E26 | A22-A25 WeakPolarHBondContact O-CA 3.5Å; A22-A25 WeakPolarHBondContact O-CB 3.38Å; A22-A25 PolarHBondContact O-N 3.26Å; A22-E26 PolarHBondContact O-N 3.18Å |
| 23 | S | 94.9 | Very high | 94.4 | Very high | 72 Ų | 72 | 45.6 Ų | 45.6 | 50% | 0.503 | 24% | 0.235 | S | C | . | . | H | α-helix | trans | -64.9 | -43.5 | 178.5 | -176 | 0 | 0 | 0 | 0 | 111.4 | N21 A25 E26 D27 | N21-S23 WeakPolarHBondContact OD1-CA 3.12Å; N21-S23 WeakPolarHBondContact OD1-CB 3.45Å; N21-S23 PolarHBondContact OD1-N 3.31Å; S23-A25 VanDerWaalsContact C-N 3.25Å; S23-A25 PolarHBondContact O-N 2.67Å; S23-E26 PolarHBondContact O-N 3.02Å; S23-D27 PolarHBondContact O-N 3.36Å |
| 24 | L | 95.6 | Very high | 94.2 | Very high | 4 Ų | 4 | 47 Ų | 47 | 2% | 0.021 | 25% | 0.246 | C | C | . | . | H | α-helix | trans | -62.5 | -29.3 | 170.7 | -70.6 | -178.8 | 0 | 0 | 0 | 113.2 | N21 A28 Y43 K97 A116 E118 | N21-L24 HydrophobicContact CB-CB 4.41Å; N21-L24 HydrophobicContact CB-CD1 4.31Å; N21-L24 HydrophobicContact CB-CG 4.4Å; N21-L24 PolarHBondContact OD1-N 2.81Å; L24-A28 VanDerWaalsContact O-CB 3.28Å; L24-A28 WeakPolarHBondContact O-CB 3.02Å; L24-A28 PolarHBondContact O-N 3.04Å; L24-Y43 HydrophobicContact CD2-CD1 3.75Å; L24-Y43 HydrophobicContact CD2-CD2 3.86Å; L24-Y43 HydrophobicContact CD2-CE1 3.62Å; L24-Y43 HydrophobicContact CD2-CE2 3.73Å; L24-Y43 HydrophobicContact CD2-CG 3.88Å; L24-K97 VanDerWaalsContact CD1-C 3.5Å; L24-K97 HydrophobicContact CD1-CB 3.61Å; L24-K97 WeakPolarHBondContact CD1-O 3.29Å; L24-A116 HydrophobicContact CB-CB 4.22Å; L24-A116 HydrophobicContact CD2-CB 4.21Å; L24-A116 WeakPolarHBondContact O-CB 3.4Å; L24-E118 HydrophobicContact CD1-CB 4.13Å |
| 25 | A | 96.1 | Very high | 93.8 | Very high | 13 Ų | 13 | 48.3 Ų | 48.3 | 11% | 0.107 | 26% | 0.256 | C | S | . | . | H | α-helix | trans | -73.2 | -38.8 | 176.1 | 0 | 0 | 0 | 0 | 0 | 111.6 | W20 N21 A22 S23 A28 K29 | W20-A25 HydrophobicContact CH2-CB 3.84Å; W20-A25 HydrophobicContact CZ2-CB 3.57Å; N21-A25 PolarHBondContact O-N 2.81Å; A22-A25 WeakPolarHBondContact O-CA 3.5Å; A22-A25 WeakPolarHBondContact O-CB 3.38Å; A22-A25 PolarHBondContact O-N 3.26Å; S23-A25 VanDerWaalsContact C-N 3.25Å; S23-A25 PolarHBondContact O-N 2.67Å; A25-A28 PolarHBondContact O-N 1.99Å; A25-K29 VanDerWaalsContact O-CB 3.3Å; A25-K29 WeakPolarHBondContact O-CB 3.35Å; A25-K29 PolarHBondContact O-N 3.35Å |
| 26 | E | 94.3 | Very high | 92.9 | Very high | 89 Ų | 89 | 53.3 Ų | 53.3 | 42% | 0.416 | 28% | 0.277 | S | S | . | . | H | α-helix | trans | -67.8 | -34.6 | 171.7 | -76.9 | -65.9 | 131.9 | 0 | 0 | 112.5 | A22 S23 K29 K30 | A22-E26 PolarHBondContact O-N 3.18Å; S23-E26 PolarHBondContact O-N 3.02Å; E26-K29 WeakPolarHBondContact O-CB 2.94Å; E26-K29 PolarHBondContact O-N 3.23Å; E26-K29 WeakPolarHBondContact OE1-CD 2.95Å; E26-K29 IonicContact OE1-NZ 2.7Å; E26-K29 PolarHBondContact OE1-NZ 3.47Å; E26-K29 IonicContact OE2-NZ 2.68Å; E26-K29 PolarHBondContact OE2-NZ 3.4Å; E26-K30 WeakPolarHBondContact O-CG 3.36Å; E26-K30 PolarHBondContact O-N 3.3Å |
| 27 | D | 92.9 | Very high | 91.9 | Very high | 30 Ų | 30 | 59.4 Ų | 59.4 | 16% | 0.16 | 31% | 0.305 | C | S | . | . | H | α-helix | trans | -70.3 | -40.3 | 170.8 | -76.8 | -29 | 0 | 0 | 0 | 112.6 | S23 K29 K30 V31 Y43 | S23-D27 PolarHBondContact O-N 3.36Å; D27-K29 PolarHBondContact O-N 3.4Å; D27-K30 PolarHBondContact O-N 2.66Å; D27-K30 WeakPolarHBondContact OD1-CE 3.28Å; D27-K30 IonicContact OD1-NZ 2.76Å; D27-K30 PolarHBondContact OD1-NZ 3.49Å; D27-V31 WeakPolarHBondContact O-CG2 3.41Å; D27-V31 PolarHBondContact O-N 3.41Å; D27-Y43 WeakPolarHBondContact OD2-CE2 3.24Å |
| 28 | A | 94.8 | Very high | 90.7 | Very high | 0 Ų | 0 | 60.5 Ų | 60.5 | 0% | 0 | 31% | 0.313 | C | S | . | . | H | α-helix | trans | -60.2 | -35.3 | 170.6 | 0 | 0 | 0 | 0 | 0 | 111.9 | L24 A25 V31 A32 A101 V114 A116 | L24-A28 VanDerWaalsContact O-CB 3.28Å; L24-A28 WeakPolarHBondContact O-CB 3.02Å; L24-A28 PolarHBondContact O-N 3.04Å; A25-A28 PolarHBondContact O-N 1.99Å; A28-V31 PolarHBondContact O-N 2.74Å; A28-A32 WeakPolarHBondContact O-CB 3.32Å; A28-A32 PolarHBondContact O-N 3.47Å; A28-A101 HydrophobicContact CB-CB 4.11Å; A28-V114 HydrophobicContact CB-CB 4.39Å; A28-V114 HydrophobicContact CB-CG1 4.21Å; A28-A116 HydrophobicContact CB-CB 4.07Å |
| 29 | K | 94.1 | Very high | 89.5 | Confident | 71 Ų | 71 | 62.9 Ų | 62.9 | 31% | 0.309 | 33% | 0.329 | S | S | . | . | H | α-helix | trans | -66.9 | -45.1 | 175.8 | 171.6 | -179.1 | 156.1 | -150.4 | 0 | 112 | A25 E26 D27 V31 A32 E33 A101 | A25-K29 VanDerWaalsContact O-CB 3.3Å; A25-K29 WeakPolarHBondContact O-CB 3.35Å; A25-K29 PolarHBondContact O-N 3.35Å; E26-K29 WeakPolarHBondContact O-CB 2.94Å; E26-K29 PolarHBondContact O-N 3.23Å; E26-K29 WeakPolarHBondContact OE1-CD 2.95Å; E26-K29 IonicContact OE1-NZ 2.7Å; E26-K29 PolarHBondContact OE1-NZ 3.47Å; E26-K29 IonicContact OE2-NZ 2.68Å; E26-K29 PolarHBondContact OE2-NZ 3.4Å; D27-K29 PolarHBondContact O-N 3.4Å; K29-V31 PolarHBondContact O-N 3.44Å; K29-A32 CarbonylContact O-C 3.59Å; K29-A32 WeakPolarHBondContact O-CA 3.42Å; K29-A32 WeakPolarHBondContact O-CB 3.38Å; K29-A32 PolarHBondContact O-N 2.71Å; K29-E33 WeakPolarHBondContact CE-OE1 3.33Å; K29-E33 HydrophobicContact CG-CG 4.34Å; K29-E33 WeakPolarHBondContact O-CB 3.37Å; K29-E33 WeakPolarHBondContact O-CG 3.42Å; K29-E33 PolarHBondContact O-N 3.26Å; K29-A101 VanDerWaalsContact CA-CB 3.42Å; K29-A101 HydrophobicContact CB-CB 3.65Å |
| 30 | K | 92.3 | Very high | 88.3 | Confident | 101 Ų | 101 | 63.3 Ų | 63.3 | 44% | 0.439 | 35% | 0.351 | S | S | . | . | H | α-helix | trans | -55.7 | -40.5 | 172.3 | -65.7 | 162.4 | -155.3 | 167 | 0 | 111.7 | E26 D27 N34 | E26-K30 WeakPolarHBondContact O-CG 3.36Å; E26-K30 PolarHBondContact O-N 3.3Å; D27-K30 PolarHBondContact O-N 2.66Å; D27-K30 WeakPolarHBondContact OD1-CE 3.28Å; D27-K30 IonicContact OD1-NZ 2.76Å; D27-K30 PolarHBondContact OD1-NZ 3.49Å; K30-N34 VanDerWaalsContact O-CB 3.32Å; K30-N34 WeakPolarHBondContact O-CB 3.45Å; K30-N34 VanDerWaalsContact O-CG 3.28Å; K30-N34 PolarHBondContact O-N 3.21Å; K30-N34 PolarHBondContact O-ND2 3.09Å |
| 31 | V | 92.3 | Very high | 87.3 | Confident | 0 Ų | 0 | 57.1 Ų | 57.1 | 0% | 0 | 33% | 0.332 | C | S | . | . | H | α-helix | trans | -69.8 | -37.1 | 175.1 | 178.3 | 0 | 0 | 0 | 0 | 112.3 | D27 A28 K29 C35 S38 P39 Y45 F112 V114 | D27-V31 WeakPolarHBondContact O-CG2 3.41Å; D27-V31 PolarHBondContact O-N 3.41Å; A28-V31 PolarHBondContact O-N 2.74Å; K29-V31 PolarHBondContact O-N 3.44Å; V31-C35 PolarHBondContact O-N 3.35Å; V31-S38 WeakPolarHBondContact CG1-OG 3.38Å; V31-P39 HydrophobicContact CG2-CG 4.46Å; V31-Y45 HydrophobicContact CG2-CD1 4.23Å; V31-Y45 HydrophobicContact CG2-CE1 3.7Å; V31-Y45 HydrophobicContact CG2-CE2 4.13Å; V31-F112 WeakPolarHBondContact O-CE1 3.21Å; V31-V114 HydrophobicContact CB-CG1 4.09Å; V31-V114 HydrophobicContact CG1-CG1 3.88Å; V31-V114 HydrophobicContact CG1-CG2 4.1Å |
| 32 | A | 92.7 | Very high | 86.8 | Confident | 0 Ų | 0 | 60.3 Ų | 60.3 | 0% | 0 | 35% | 0.353 | C | S | . | . | H | α-helix | trans | -67.6 | -42 | 176 | 0 | 0 | 0 | 0 | 0 | 111.9 | A28 K29 C35 N103 C106 F112 V114 | A28-A32 WeakPolarHBondContact O-CB 3.32Å; A28-A32 PolarHBondContact O-N 3.47Å; K29-A32 CarbonylContact O-C 3.59Å; K29-A32 WeakPolarHBondContact O-CA 3.42Å; K29-A32 WeakPolarHBondContact O-CB 3.38Å; K29-A32 PolarHBondContact O-N 2.71Å; A32-C35 PolarHBondContact O-N 2.9Å; A32-N103 HydrophobicContact CB-CB 3.85Å; A32-N103 WeakPolarHBondContact O-CB 3.46Å; A32-N103 PolarHBondContact O-ND2 3.12Å; A32-C106 PolarHBondContact O-SG 2.95Å; A32-F112 HydrophobicContact CB-CD1 4.41Å; A32-V114 HydrophobicContact CB-CG2 3.95Å |
| 33 | E | 91.8 | Very high | 86.5 | Confident | 108 Ų | 108 | 60.2 Ų | 60.2 | 51% | 0.505 | 34% | 0.339 | S | S | . | . | H | α-helix | trans | -63.6 | -42.4 | 175.8 | -73.2 | 171.3 | 168.4 | 0 | 0 | 111.3 | K29 C35 N103 | K29-E33 WeakPolarHBondContact CE-OE1 3.33Å; K29-E33 HydrophobicContact CG-CG 4.34Å; K29-E33 WeakPolarHBondContact O-CB 3.37Å; K29-E33 WeakPolarHBondContact O-CG 3.42Å; K29-E33 PolarHBondContact O-N 3.26Å; E33-C35 PolarHBondContact O-N 3.38Å; E33-N103 WeakPolarHBondContact CA-ND2 3.18Å |
| 34 | N | 89.6 | Confident | 86.4 | Confident | 98 Ų | 98 | 56.8 Ų | 56.8 | 52% | 0.524 | 32% | 0.316 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -79.2 | 15.9 | 175 | -67.9 | -25.5 | 0 | 0 | 0 | 114.8 | K30 H37 | K30-N34 VanDerWaalsContact O-CB 3.32Å; K30-N34 WeakPolarHBondContact O-CB 3.45Å; K30-N34 VanDerWaalsContact O-CG 3.28Å; K30-N34 PolarHBondContact O-N 3.21Å; K30-N34 PolarHBondContact O-ND2 3.09Å; N34-H37 HydrophobicContact CB-CB 4.25Å; N34-H37 WeakPolarHBondContact O-CB 3.43Å; N34-H37 PolarHBondContact O-N 3.26Å; N34-H37 VanDerWaalsContact O-N 3.11Å |
| 35 | C | 86.3 | Confident | 86.3 | Confident | 43 Ų | 43 | 58.5 Ų | 58.5 | 29% | 0.291 | 32% | 0.322 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 35.2 | 88.7 | 168.7 | -63 | 0 | 0 | 0 | 0 | 115.1 | V31 A32 E33 H37 N103 C106 | V31-C35 PolarHBondContact O-N 3.35Å; A32-C35 PolarHBondContact O-N 2.9Å; E33-C35 PolarHBondContact O-N 3.38Å; C35-H37 PolarHBondContact O-N 3.41Å; C35-N103 PolarHBondContact SG-ND2 3.17Å; C35-C106 VanDerWaalsContact CA-SG 3.51Å; C35-C106 HydrophobicContact CB-CB 3.8Å; C35-C106 WeakPolarHBondContact CB-SG 3.27Å; C35-C106 WeakPolarHBondContact SG-CA 3.18Å; C35-C106 WeakPolarHBondContact SG-CB 3.46Å; C35-C106 CovalentContact SG-SG 2.04Å; C35-C106 PolarHBondContact SG-SG 3.41Å |
| 36 | F | 76.1 | Confident | 86.2 | Confident | 105 Ų | 105 | 58 Ų | 58 | 46% | 0.461 | 32% | 0.318 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 73.2 | -23.5 | -174.4 | -51.5 | -83.3 | 0 | 0 | 0 | 116.6 | S38 K47 T49 F112 | F36-S38 PolarHBondContact O-N 3.16Å; F36-K47 PolarHBondContact O-NZ 2.88Å; F36-T49 HydrophobicContact CE1-CG2 3.84Å; F36-T49 HydrophobicContact CZ-CG2 3.86Å; F36-F112 HydrophobicContact CB-CZ 4.47Å; F36-F112 HydrophobicContact CD1-CD2 4.09Å; F36-F112 AromaticContact CD1-CE2 3.49Å; F36-F112 HydrophobicContact CD1-CE2 3.49Å; F36-F112 VanDerWaalsContact CD1-CE2 3.49Å; F36-F112 AromaticContact CD1-CZ 3.93Å; F36-F112 HydrophobicContact CD1-CZ 3.93Å; F36-F112 AromaticContact CE1-CD2 3.73Å; F36-F112 HydrophobicContact CE1-CD2 3.73Å; F36-F112 AromaticContact CE1-CE2 3.56Å; F36-F112 HydrophobicContact CE1-CE2 3.56Å; F36-F112 HydrophobicContact CE1-CZ 4.4Å; F36-F112 HydrophobicContact CG-CE2 4.17Å; F36-F112 HydrophobicContact CG-CZ 4.23Å; F36-F112 HydrophobicContact CZ-CD2 4.05Å; F36-F112 HydrophobicContact CZ-CE2 4.29Å |
| 37 | H | 74 | Confident | 86.1 | Confident | 130 Ų | 130 | 56.8 Ų | 56.8 | 60% | 0.602 | 31% | 0.311 | S | S | * | . | trans | -74.5 | 108.4 | 177.6 | -165.3 | 91.9 | 0 | 0 | 0 | 111.7 | N34 C35 | N34-H37 HydrophobicContact CB-CB 4.25Å; N34-H37 WeakPolarHBondContact O-CB 3.43Å; N34-H37 PolarHBondContact O-N 3.26Å; N34-H37 VanDerWaalsContact O-N 3.11Å; C35-H37 PolarHBondContact O-N 3.41Å | ||
| 38 | S | 68.8 | Low | 86 | Confident | 34 Ų | 34 | 56.4 Ų | 56.4 | 24% | 0.238 | 31% | 0.311 | C | S | . | . | trans | -88.4 | 132 | 166 | -74 | 0 | 0 | 0 | 0 | 109.3 | V31 F36 Y45 K47 | V31-S38 WeakPolarHBondContact CG1-OG 3.38Å; F36-S38 PolarHBondContact O-N 3.16Å; S38-Y45 VanDerWaalsContact OG-CD2 3.32Å; S38-Y45 WeakPolarHBondContact OG-CD2 3.28Å; S38-K47 WeakPolarHBondContact OG-CE 3.42Å; S38-K47 PolarHBondContact OG-NZ 3.23Å | ||
| 39 | P | 68.4 | Low | 85.9 | Confident | 63 Ų | 63 | 59.5 Ų | 59.5 | 41% | 0.409 | 33% | 0.33 | S | S | . | . | trans | -64.5 | 158.7 | 164.4 | 32 | -33.9 | 0 | 0 | 0 | 109.5 | V31 S41 | V31-P39 HydrophobicContact CG2-CG 4.46Å; P39-S41 PolarHBondContact O-N 3.41Å | ||
| 40 | G | 69 | Low | 85.6 | Confident | 95 Ų | 95 | 57.1 Ų | 57.1 | 98% | 0.979 | 32% | 0.319 | S | S | * | . | S | Bend | trans | -72.2 | 56.5 | 178.8 | 0 | 0 | 0 | 0 | 0 | 114.1 | ||
| 41 | S | 76.7 | Confident | 85.4 | Confident | 32 Ų | 32 | 57.3 Ų | 57.3 | 22% | 0.224 | 32% | 0.321 | C | S | . | . | trans | -82.6 | 163.4 | -178.5 | 65.4 | 0 | 0 | 0 | 0 | 113.7 | P39 Y43 Y45 | P39-S41 PolarHBondContact O-N 3.41Å; S41-Y43 VanDerWaalsContact C-N 3.27Å; S41-Y43 PolarHBondContact O-N 3.44Å; S41-Y45 WeakPolarHBondContact OG-CE2 3.23Å; S41-Y45 PolarHBondContact OG-OH 3.48Å | ||
| 42 | T | 84.9 | Confident | 85 | Confident | 113 Ų | 113 | 59.4 Ų | 59.4 | 69% | 0.693 | 34% | 0.343 | S | S | * | . | S | Bend | trans | -65.2 | -25.7 | 170.2 | 45.6 | 0 | 0 | 0 | 0 | 113.6 | K120 | T42-K120 WeakPolarHBondContact O-CB 3.44Š|
| 43 | Y | 91.1 | Very high | 84.6 | Confident | 63 Ų | 63 | 63 Ų | 63 | 25% | 0.247 | 36% | 0.359 | C | S | . | . | S | Bend | trans | -67.9 | 152.1 | 179.7 | -53.5 | -44.6 | 0 | 0 | 0 | 114 | L24 D27 S41 F117 | L24-Y43 HydrophobicContact CD2-CD1 3.75Å; L24-Y43 HydrophobicContact CD2-CD2 3.86Å; L24-Y43 HydrophobicContact CD2-CE1 3.62Å; L24-Y43 HydrophobicContact CD2-CE2 3.73Å; L24-Y43 HydrophobicContact CD2-CG 3.88Å; D27-Y43 WeakPolarHBondContact OD2-CE2 3.24Å; S41-Y43 VanDerWaalsContact C-N 3.27Å; S41-Y43 PolarHBondContact O-N 3.44Å; Y43-F117 WeakPolarHBondContact CA-O 3.37Å; Y43-F117 WeakPolarHBondContact CB-O 3.37Å |
| 44 | G | 92.9 | Very high | 84.2 | Confident | 1 Ų | 1 | 61.4 Ų | 61.4 | 1% | 0.01 | 35% | 0.351 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -79.8 | 133.5 | 163.8 | 0 | 0 | 0 | 0 | 0 | 109.8 | A116 F117 | G44-A116 CarbonylContact O-C 3.56Å; G44-A116 WeakPolarHBondContact O-CA 3.48Å; G44-F117 PolarHBondContact N-O 2.96Å; G44-F117 PolarHBondContact O-N 3.36Å |
| 45 | Y | 92.8 | Very high | 84.1 | Confident | 40 Ų | 40 | 60.5 Ų | 60.5 | 16% | 0.157 | 34% | 0.344 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -115.6 | 128.3 | 171.1 | -67.1 | -67.6 | 0 | 0 | 0 | 110.1 | V31 S38 S41 V114 C115 A116 | V31-Y45 HydrophobicContact CG2-CD1 4.23Å; V31-Y45 HydrophobicContact CG2-CE1 3.7Å; V31-Y45 HydrophobicContact CG2-CE2 4.13Å; S38-Y45 VanDerWaalsContact OG-CD2 3.32Å; S38-Y45 WeakPolarHBondContact OG-CD2 3.28Å; S41-Y45 WeakPolarHBondContact OG-CE2 3.23Å; S41-Y45 PolarHBondContact OG-OH 3.48Å; Y45-V114 HydrophobicContact CD1-CG1 4.02Å; Y45-C115 WeakPolarHBondContact CA-O 3.03Å; Y45-A116 HydrophobicContact CD1-CB 3.88Å; Y45-A116 HydrophobicContact CE1-CB 3.64Å |
| 46 | L | 94 | Very high | 84.1 | Confident | 1 Ų | 1 | 62.4 Ų | 62.4 | 1% | 0.005 | 35% | 0.347 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -104.2 | 141.6 | 164.2 | -61.6 | -176.4 | 0 | 0 | 0 | 109.5 | W64 D86 Q89 V114 C115 F117 | L46-W64 HydrophobicContact CB-CD2 3.83Å; L46-W64 HydrophobicContact CB-CE3 3.96Å; L46-W64 HydrophobicContact CB-CH2 3.6Å; L46-W64 HydrophobicContact CB-CZ2 3.47Å; L46-W64 VanDerWaalsContact CB-CZ2 3.47Å; L46-W64 HydrophobicContact CB-CZ3 3.85Å; L46-W64 HydrophobicContact CD1-CB 4.16Å; L46-W64 HydrophobicContact CD1-CD2 3.68Å; L46-W64 HydrophobicContact CD1-CE3 3.54Å; L46-W64 HydrophobicContact CD1-CG 3.99Å; L46-W64 HydrophobicContact CD1-CZ3 4.05Å; L46-W64 HydrophobicContact CG-CD2 4.35Å; L46-W64 HydrophobicContact CG-CE3 4.41Å; L46-D86 HydrophobicContact CD2-CB 4.24Å; L46-D86 WeakPolarHBondContact CD2-OD1 3.47Å; L46-Q89 HydrophobicContact CD2-CB 3.85Å; L46-Q89 HydrophobicContact CD2-CG 3.78Å; L46-Q89 HydrophobicContact CG-CG 4.11Å; L46-V114 WeakPolarHBondContact O-CA 3.45Å; L46-C115 PolarHBondContact N-O 3.42Å; L46-C115 PolarHBondContact O-N 3.48Å; L46-F117 HydrophobicContact CB-CE2 4.01Å; L46-F117 HydrophobicContact CD1-CD2 4.46Å; L46-F117 HydrophobicContact CD1-CE2 3.44Å; L46-F117 VanDerWaalsContact CD1-CE2 3.44Å; L46-F117 HydrophobicContact CD1-CZ 3.47Å; L46-F117 VanDerWaalsContact CD1-CZ 3.47Å; L46-F117 HydrophobicContact CG-CD2 4.23Å; L46-F117 HydrophobicContact CG-CE2 3.52Å; L46-F117 HydrophobicContact CG-CZ 4.11Å |
| 47 | K | 92.7 | Very high | 84.8 | Confident | 65 Ų | 65 | 61.4 Ų | 61.4 | 28% | 0.283 | 34% | 0.341 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -126.5 | 141.5 | -175.6 | -69.6 | 172.4 | -175.5 | 170.5 | 0 | 109.5 | F36 S38 W64 F112 F113 V114 | F36-K47 PolarHBondContact O-NZ 2.88Å; S38-K47 WeakPolarHBondContact OG-CE 3.42Å; S38-K47 PolarHBondContact OG-NZ 3.23Å; K47-W64 PolarHBondContact O-NE1 2.94Å; K47-F112 HydrophobicContact CB-CE2 4.03Å; K47-F112 HydrophobicContact CB-CZ 4.46Å; K47-F112 HydrophobicContact CD-CE2 4.25Å; K47-F112 HydrophobicContact CD-CZ 3.99Å; K47-F112 HydrophobicContact CG-CE2 4.08Å; K47-F112 HydrophobicContact CG-CZ 4Å; K47-F113 CarbonylContact C-O 3.54Å; K47-F113 WeakPolarHBondContact CA-O 3.39Å; K47-V114 HydrophobicContact CG-CG2 4.5Å |
| 48 | S | 91.8 | Very high | 85.5 | Confident | 21 Ų | 21 | 60.4 Ų | 60.4 | 15% | 0.147 | 34% | 0.34 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -147.3 | 155.3 | 175.1 | -163.5 | 0 | 0 | 0 | 0 | 110.9 | V60 F113 | S48-V60 VanDerWaalsContact CB-CG1 3.42Å; S48-F113 PolarHBondContact N-O 3.15Å; S48-F113 PolarHBondContact O-N 2.92Å |
| 49 | T | 91.4 | Very high | 86.5 | Confident | 66 Ų | 66 | 62.5 Ų | 62.5 | 41% | 0.405 | 35% | 0.351 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -141.9 | 141.8 | -174.7 | 46.1 | 0 | 0 | 0 | 0 | 111.9 | F36 P109 Y111 F112 | F36-T49 HydrophobicContact CE1-CG2 3.84Å; F36-T49 HydrophobicContact CZ-CG2 3.86Å; T49-P109 VanDerWaalsContact CB-CG 3.42Å; T49-P109 HydrophobicContact CG2-CG 3.53Å; T49-Y111 WeakPolarHBondContact CA-O 3.2Å; T49-F112 HydrophobicContact CG2-CD2 3.75Å |
| 50 | W | 88.9 | Confident | 87.7 | Confident | 21 Ų | 21 | 59.6 Ų | 59.6 | 8% | 0.08 | 33% | 0.332 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -157.4 | 163.4 | 170.2 | 65.3 | 85.1 | 0 | 0 | 0 | 113 | K56 V60 D110 Y111 F113 | W50-K56 HydrophobicContact CB-CD 3.88Å; W50-K56 VanDerWaalsContact CD1-CD 3.41Å; W50-K56 HydrophobicContact CD2-CB 3.96Å; W50-K56 HydrophobicContact CD2-CD 4.49Å; W50-K56 HydrophobicContact CG-CB 3.95Å; W50-K56 HydrophobicContact CG-CD 3.63Å; W50-K56 HydrophobicContact CG-CG 4.48Å; W50-K56 HydrophobicContact CZ2-CB 4.47Å; W50-V60 HydrophobicContact CE3-CG2 3.98Å; W50-V60 HydrophobicContact CH2-CG2 4.24Å; W50-V60 HydrophobicContact CZ3-CG2 3.51Å; W50-D110 PolarHBondContact O-N 3.29Å; W50-Y111 AromaticContact CD1-CD2 3.8Å; W50-Y111 AromaticContact CE2-CG 3.81Å; W50-Y111 HydrophobicContact CZ2-CD1 4.34Å; W50-Y111 HydrophobicContact CZ2-CD2 4.5Å; W50-Y111 AromaticContact CZ2-CG 3.93Å; W50-Y111 HydrophobicContact CZ2-CG 3.93Å; W50-Y111 PolarHBondContact N-O 3.33Å; W50-Y111 VanDerWaalsContact N-O 3.16Å; W50-Y111 AromaticContact NE1-CD2 3.28Å; W50-Y111 VanDerWaalsContact NE1-CD2 3.28Å; W50-Y111 AromaticContact NE1-CG 3.57Å; W50-Y111 PolarHBondContact O-N 2.82Å; W50-F113 HydrophobicContact CH2-CB 3.6Å; W50-F113 HydrophobicContact CH2-CD2 4.01Å; W50-F113 AromaticContact CH2-CG 3.92Å; W50-F113 HydrophobicContact CH2-CG 3.92Å; W50-F113 HydrophobicContact CZ3-CB 3.47Å; W50-F113 VanDerWaalsContact CZ3-CB 3.47Å; W50-F113 HydrophobicContact CZ3-CG 4.03Å |
| 51 | Q | 87.5 | Confident | 88.8 | Confident | 104 Ų | 104 | 56.2 Ų | 56.2 | 49% | 0.486 | 29% | 0.293 | S | S | . | . | trans | -107 | 150.8 | 167.6 | -62.7 | 173.8 | -10.5 | 0 | 0 | 110.5 | K56 P109 D110 | Q51-K56 PolarHBondContact O-NZ 2.82Å; Q51-P109 HydrophobicContact CG-CB 3.89Å; Q51-D110 WeakPolarHBondContact CA-OD2 3.24Å; Q51-D110 WeakPolarHBondContact CB-OD2 3.47Å | ||
| 52 | G | 83.6 | Confident | 89.6 | Confident | 44 Ų | 44 | 56.1 Ų | 56.1 | 45% | 0.454 | 29% | 0.294 | S | S | . | . | S | Bend | trans | 95.9 | -141.4 | 174.3 | 0 | 0 | 0 | 0 | 0 | 116.5 | F54 D110 Y111 | G52-F54 PolarHBondContact O-N 3.29Å; G52-D110 PolarHBondContact N-OD2 2.76Å; G52-Y111 WeakPolarHBondContact O-CE2 3.34Å |
| 53 | E | 84.5 | Confident | 89.9 | Confident | 75 Ų | 75 | 55.1 Ų | 55.1 | 35% | 0.35 | 29% | 0.288 | S | S | . | . | trans | -56.4 | 122.3 | -172.6 | -68.3 | 176.2 | 136.8 | 0 | 0 | 112.4 | E55 K56 K943 K962 | E53-E55 PolarHBondContact O-N 3.31Å; E53-K56 WeakPolarHBondContact O-CB 3.38Å; E53-K56 WeakPolarHBondContact O-CG 3.44Å; E53-K56 PolarHBondContact O-N 3.32Å; E53-K56 VanDerWaalsContact O-N 3.17Å; E53-K943 IonicContact OE1-NZ 3.84Å; E53-K943 PolarHBondContact OE1-NZ 3.18Å; E53-K962 IonicContact OE2-NZ 2.65Å; E53-K962 PolarHBondContact OE2-NZ 3Å | ||
| 54 | F | 83.9 | Confident | 90.1 | Very high | 76 Ų | 76 | 52.4 Ų | 52.4 | 33% | 0.333 | 28% | 0.277 | S | S | . | . | G | 310 helix | trans | -48.6 | -41.1 | 175.5 | 173.2 | -118.4 | 0 | 0 | 0 | 113.1 | G52 K56 Y57 Y102 Y111 | G52-F54 PolarHBondContact O-N 3.29Å; F54-K56 PolarHBondContact O-N 2.96Å; F54-Y57 HydrophobicContact CD1-CD1 4.04Å; F54-Y57 AromaticContact CD1-CE1 3.99Å; F54-Y57 HydrophobicContact CD1-CE1 3.99Å; F54-Y57 HydrophobicContact CD2-CD1 4.23Å; F54-Y57 AromaticContact CE1-CD1 3.71Å; F54-Y57 HydrophobicContact CE1-CD1 3.71Å; F54-Y57 AromaticContact CE1-CE1 3.47Å; F54-Y57 HydrophobicContact CE1-CE1 3.47Å; F54-Y57 VanDerWaalsContact CE1-CE1 3.47Å; F54-Y57 AromaticContact CE2-CD1 3.93Å; F54-Y57 HydrophobicContact CE2-CD1 3.93Å; F54-Y57 HydrophobicContact CE2-CE1 4.46Å; F54-Y57 HydrophobicContact CG-CD1 4.29Å; F54-Y57 AromaticContact CZ-CD1 3.65Å; F54-Y57 HydrophobicContact CZ-CD1 3.65Å; F54-Y57 AromaticContact CZ-CE1 3.74Å; F54-Y57 HydrophobicContact CZ-CE1 3.74Å; F54-Y57 HydrophobicContact CZ-CG 4.48Å; F54-Y57 WeakPolarHBondContact O-CD1 3.42Å; F54-Y57 PolarHBondContact O-N 3.4Å; F54-Y102 AromaticContact CE2-CD1 4Å; F54-Y102 HydrophobicContact CE2-CD1 4Å; F54-Y102 HydrophobicContact CE2-CD2 4.45Å; F54-Y102 AromaticContact CE2-CE1 3.77Å; F54-Y102 HydrophobicContact CE2-CE1 3.77Å; F54-Y102 HydrophobicContact CE2-CE2 4.24Å; F54-Y102 HydrophobicContact CE2-CG 4.34Å; F54-Y102 AromaticContact CE2-CZ 3.91Å; F54-Y102 HydrophobicContact CZ-CD1 4.48Å; F54-Y102 AromaticContact CZ-CE1 4Å; F54-Y102 HydrophobicContact CZ-CE1 4Å; F54-Y111 HydrophobicContact CB-CE1 4.27Å; F54-Y111 HydrophobicContact CB-CE2 4.46Å; F54-Y111 AromaticContact CD2-CD1 3.98Å; F54-Y111 HydrophobicContact CD2-CD1 3.98Å; F54-Y111 AromaticContact CD2-CE1 3.52Å; F54-Y111 HydrophobicContact CD2-CE1 3.52Å; F54-Y111 HydrophobicContact CE2-CE1 4.33Å; F54-Y111 HydrophobicContact CG-CE1 4.3Å |
| 55 | E | 87.5 | Confident | 90.1 | Very high | 79 Ų | 79 | 52.8 Ų | 52.8 | 37% | 0.369 | 28% | 0.28 | S | S | . | . | G | 310 helix | trans | -47 | -20.2 | 179.2 | -62.6 | -179.9 | 150.1 | 0 | 0 | 114.3 | E53 Y57 L58 Q907 | E53-E55 PolarHBondContact O-N 3.31Å; E55-Y57 PolarHBondContact O-N 2.88Å; E55-L58 WeakPolarHBondContact O-CB 3.43Å; E55-L58 PolarHBondContact O-N 3.15Å; E55-Q907 PolarHBondContact OE1-NE2 2.81Å |
| 56 | K | 86.8 | Confident | 90 | Very high | 82 Ų | 82 | 55 Ų | 55 | 36% | 0.357 | 30% | 0.298 | S | S | . | . | G | 310 helix | trans | -54.4 | -25.4 | 171.2 | -77.6 | 178.1 | 167.4 | -171.5 | 0 | 114.4 | W50 Q51 E53 F54 L58 T59 | W50-K56 HydrophobicContact CB-CD 3.88Å; W50-K56 VanDerWaalsContact CD1-CD 3.41Å; W50-K56 HydrophobicContact CD2-CB 3.96Å; W50-K56 HydrophobicContact CD2-CD 4.49Å; W50-K56 HydrophobicContact CG-CB 3.95Å; W50-K56 HydrophobicContact CG-CD 3.63Å; W50-K56 HydrophobicContact CG-CG 4.48Å; W50-K56 HydrophobicContact CZ2-CB 4.47Å; Q51-K56 PolarHBondContact O-NZ 2.82Å; E53-K56 WeakPolarHBondContact O-CB 3.38Å; E53-K56 WeakPolarHBondContact O-CG 3.44Å; E53-K56 PolarHBondContact O-N 3.32Å; E53-K56 VanDerWaalsContact O-N 3.17Å; F54-K56 PolarHBondContact O-N 2.96Å; K56-L58 PolarHBondContact O-N 2.88Å; K56-L58 VanDerWaalsContact O-N 3.1Å; K56-T59 PolarHBondContact O-N 3.46Å; K56-T59 PolarHBondContact O-OG1 3.14Å |
| 57 | Y | 88.9 | Confident | 89.7 | Confident | 85 Ų | 85 | 56.9 Ų | 56.9 | 33% | 0.333 | 31% | 0.31 | S | S | . | . | G | 310 helix | trans | -55 | -31.2 | 176.2 | 84.3 | -95.3 | 0 | 0 | 0 | 112.2 | F54 E55 T59 V60 P61 | F54-Y57 HydrophobicContact CD1-CD1 4.04Å; F54-Y57 AromaticContact CD1-CE1 3.99Å; F54-Y57 HydrophobicContact CD1-CE1 3.99Å; F54-Y57 HydrophobicContact CD2-CD1 4.23Å; F54-Y57 AromaticContact CE1-CD1 3.71Å; F54-Y57 HydrophobicContact CE1-CD1 3.71Å; F54-Y57 AromaticContact CE1-CE1 3.47Å; F54-Y57 HydrophobicContact CE1-CE1 3.47Å; F54-Y57 VanDerWaalsContact CE1-CE1 3.47Å; F54-Y57 AromaticContact CE2-CD1 3.93Å; F54-Y57 HydrophobicContact CE2-CD1 3.93Å; F54-Y57 HydrophobicContact CE2-CE1 4.46Å; F54-Y57 HydrophobicContact CG-CD1 4.29Å; F54-Y57 AromaticContact CZ-CD1 3.65Å; F54-Y57 HydrophobicContact CZ-CD1 3.65Å; F54-Y57 AromaticContact CZ-CE1 3.74Å; F54-Y57 HydrophobicContact CZ-CE1 3.74Å; F54-Y57 HydrophobicContact CZ-CG 4.48Å; F54-Y57 WeakPolarHBondContact O-CD1 3.42Å; F54-Y57 PolarHBondContact O-N 3.4Å; E55-Y57 PolarHBondContact O-N 2.88Å; Y57-T59 PolarHBondContact O-N 2.69Å; Y57-V60 WeakPolarHBondContact O-CB 3.48Å; Y57-V60 PolarHBondContact O-N 2.97Å; Y57-P61 WeakPolarHBondContact O-CD 3.16Å |
| 58 | L | 88.8 | Confident | 89.3 | Confident | 109 Ų | 109 | 56.5 Ų | 56.5 | 57% | 0.571 | 31% | 0.311 | S | S | * | . | G | 310 helix | trans | -64.6 | -21.7 | 176.7 | -64.8 | 170.2 | 0 | 0 | 0 | 113.5 | E55 K56 | E55-L58 WeakPolarHBondContact O-CB 3.43Å; E55-L58 PolarHBondContact O-N 3.15Å; K56-L58 PolarHBondContact O-N 2.88Å; K56-L58 VanDerWaalsContact O-N 3.1Å |
| 59 | T | 90.7 | Very high | 89.1 | Confident | 77 Ų | 77 | 62.9 Ų | 62.9 | 47% | 0.472 | 34% | 0.339 | S | S | . | . | G | 310 helix | trans | -89.9 | -20.4 | 177.7 | 62 | 0 | 0 | 0 | 0 | 113.5 | K56 Y57 A62 T63 | K56-T59 PolarHBondContact O-N 3.46Å; K56-T59 PolarHBondContact O-OG1 3.14Å; Y57-T59 PolarHBondContact O-N 2.69Å; T59-A62 WeakPolarHBondContact O-CB 3.37Å; T59-A62 PolarHBondContact O-N 3.41Å; T59-T63 PolarHBondContact O-N 3.15Å; T59-T63 PolarHBondContact O-OG1 3.18Å |
| 60 | V | 93.1 | Very high | 88.8 | Confident | 3 Ų | 3 | 60.5 Ų | 60.5 | 2% | 0.018 | 32% | 0.324 | C | S | . | . | H | α-helix | trans | -58.6 | -43.1 | -176.2 | 175.7 | 0 | 0 | 0 | 0 | 113.5 | S48 W50 Y57 A62 T63 W64 F113 | S48-V60 VanDerWaalsContact CB-CG1 3.42Å; W50-V60 HydrophobicContact CE3-CG2 3.98Å; W50-V60 HydrophobicContact CH2-CG2 4.24Å; W50-V60 HydrophobicContact CZ3-CG2 3.51Å; Y57-V60 WeakPolarHBondContact O-CB 3.48Å; Y57-V60 PolarHBondContact O-N 2.97Å; V60-A62 PolarHBondContact O-N 3.03Å; V60-T63 WeakPolarHBondContact O-CB 3.48Å; V60-T63 PolarHBondContact O-N 3.29Å; V60-W64 HydrophobicContact CG1-CD2 3.67Å; V60-W64 VanDerWaalsContact CG1-CE2 3.43Å; V60-W64 HydrophobicContact CG1-CE3 3.81Å; V60-W64 HydrophobicContact CG1-CG 4.5Å; V60-W64 HydrophobicContact CG1-CH2 3.58Å; V60-W64 HydrophobicContact CG1-CZ2 3.39Å; V60-W64 HydrophobicContact CG1-CZ3 3.77Å; V60-W64 PolarHBondContact O-N 3.09Å; V60-F113 HydrophobicContact CB-CD1 4.47Å; V60-F113 HydrophobicContact CB-CE1 4.45Å; V60-F113 HydrophobicContact CG1-CD1 3.93Å; V60-F113 HydrophobicContact CG1-CE1 4.06Å |
| 61 | P | 93.4 | Very high | 88.9 | Confident | 23 Ų | 23 | 59.9 Ų | 59.9 | 15% | 0.149 | 32% | 0.321 | C | S | . | . | H | α-helix | trans | -59 | -33.1 | 175.7 | -26.6 | 36.3 | 0 | 0 | 0 | 113.8 | M1 E4 Y57 A65 | M1-P61 HydrophobicContact SD-CB 3.95Å; E4-P61 HydrophobicContact CG-CB 4.23Å; Y57-P61 WeakPolarHBondContact O-CD 3.16Å; P61-A65 WeakPolarHBondContact O-CB 3.31Å; P61-A65 PolarHBondContact O-N 3.32Å; P61-A65 VanDerWaalsContact O-N 3.08Å |
| 62 | A | 92.2 | Very high | 89 | Confident | 30 Ų | 30 | 56.7 Ų | 56.7 | 25% | 0.248 | 31% | 0.308 | C | S | . | . | H | α-helix | trans | -77.4 | -33.5 | 176.1 | 0 | 0 | 0 | 0 | 0 | 111.4 | E4 T59 V60 T66 | E4-A62 HydrophobicContact CG-CB 4.46Å; T59-A62 WeakPolarHBondContact O-CB 3.37Å; T59-A62 PolarHBondContact O-N 3.41Å; V60-A62 PolarHBondContact O-N 3.03Å; A62-T66 WeakPolarHBondContact O-CB 3.38Å; A62-T66 PolarHBondContact O-N 2.73Å; A62-T66 VanDerWaalsContact O-N 3.09Å; A62-T66 PolarHBondContact O-OG1 2.81Å |
| 63 | T | 92.3 | Very high | 89.2 | Confident | 92 Ų | 92 | 57.4 Ų | 57.4 | 56% | 0.564 | 30% | 0.304 | S | S | * | . | H | α-helix | trans | -60.9 | -46.4 | 172 | -53.2 | 0 | 0 | 0 | 0 | 111.8 | T59 V60 | T59-T63 PolarHBondContact O-N 3.15Å; T59-T63 PolarHBondContact O-OG1 3.18Å; V60-T63 WeakPolarHBondContact O-CB 3.48Å; V60-T63 PolarHBondContact O-N 3.29Å |
| 64 | W | 94.2 | Very high | 89.3 | Confident | 6 Ų | 6 | 61.4 Ų | 61.4 | 2% | 0.023 | 32% | 0.322 | C | S | . | . | H | α-helix | trans | -69.6 | -41.5 | 177.2 | -63.1 | -38.9 | 0 | 0 | 0 | 112.8 | L46 K47 V60 T66 D86 F87 S90 F113 C115 | L46-W64 HydrophobicContact CB-CD2 3.83Å; L46-W64 HydrophobicContact CB-CE3 3.96Å; L46-W64 HydrophobicContact CB-CH2 3.6Å; L46-W64 HydrophobicContact CB-CZ2 3.47Å; L46-W64 VanDerWaalsContact CB-CZ2 3.47Å; L46-W64 HydrophobicContact CB-CZ3 3.85Å; L46-W64 HydrophobicContact CD1-CB 4.16Å; L46-W64 HydrophobicContact CD1-CD2 3.68Å; L46-W64 HydrophobicContact CD1-CE3 3.54Å; L46-W64 HydrophobicContact CD1-CG 3.99Å; L46-W64 HydrophobicContact CD1-CZ3 4.05Å; L46-W64 HydrophobicContact CG-CD2 4.35Å; L46-W64 HydrophobicContact CG-CE3 4.41Å; K47-W64 PolarHBondContact O-NE1 2.94Å; V60-W64 HydrophobicContact CG1-CD2 3.67Å; V60-W64 VanDerWaalsContact CG1-CE2 3.43Å; V60-W64 HydrophobicContact CG1-CE3 3.81Å; V60-W64 HydrophobicContact CG1-CG 4.5Å; V60-W64 HydrophobicContact CG1-CH2 3.58Å; V60-W64 HydrophobicContact CG1-CZ2 3.39Å; V60-W64 HydrophobicContact CG1-CZ3 3.77Å; V60-W64 PolarHBondContact O-N 3.09Å; W64-T66 VanDerWaalsContact C-N 3.35Å; W64-T66 PolarHBondContact O-N 3.49Å; W64-D86 HydrophobicContact CG-CB 4.47Å; W64-D86 PolarHBondContact NE1-OD2 3.47Å; W64-F87 WeakPolarHBondContact O-CA 3.44Å; W64-S90 PolarHBondContact O-OG 2.92Å; W64-F113 AromaticContact CH2-CD1 3.7Å; W64-F113 HydrophobicContact CH2-CD1 3.7Å; W64-F113 AromaticContact CH2-CE1 3.6Å; W64-F113 HydrophobicContact CH2-CE1 3.6Å; W64-F113 HydrophobicContact CZ2-CD1 4.2Å; W64-F113 HydrophobicContact CZ2-CE1 4.49Å; W64-F113 HydrophobicContact CZ3-CE1 4.07Å; W64-C115 HydrophobicContact CH2-CB 3.9Å; W64-C115 HydrophobicContact CZ3-CB 3.93Å |
| 65 | A | 93.6 | Very high | 89.5 | Confident | 10 Ų | 10 | 61.6 Ų | 61.6 | 8% | 0.083 | 33% | 0.33 | C | S | . | . | H | α-helix | trans | -87.3 | 6.3 | -175.1 | 0 | 0 | 0 | 0 | 0 | 115.2 | M1 E4 P61 F87 T91 | M1-A65 HydrophobicContact CE-CB 4.09Å; E4-A65 HydrophobicContact CB-CB 3.51Å; E4-A65 HydrophobicContact CG-CB 4.34Å; P61-A65 WeakPolarHBondContact O-CB 3.31Å; P61-A65 PolarHBondContact O-N 3.32Å; P61-A65 VanDerWaalsContact O-N 3.08Å; A65-F87 WeakPolarHBondContact O-CE2 3.35Å; A65-T91 HydrophobicContact CB-CG2 4.27Å |
| 66 | T | 90.5 | Very high | 89.6 | Confident | 86 Ų | 86 | 58.5 Ų | 58.5 | 53% | 0.528 | 32% | 0.315 | S | S | . | . | S | Bend | trans | -93.4 | 128.9 | 170.5 | -61.1 | 0 | 0 | 0 | 0 | 108.8 | A62 W64 N68 | A62-T66 WeakPolarHBondContact O-CB 3.38Å; A62-T66 PolarHBondContact O-N 2.73Å; A62-T66 VanDerWaalsContact O-N 3.09Å; A62-T66 PolarHBondContact O-OG1 2.81Å; W64-T66 VanDerWaalsContact C-N 3.35Å; W64-T66 PolarHBondContact O-N 3.49Å; T66-N68 PolarHBondContact O-N 2.76Å |
| 67 | P | 87.9 | Confident | 89.6 | Confident | 40 Ų | 40 | 60.9 Ų | 60.9 | 26% | 0.26 | 33% | 0.326 | S | S | . | . | P | Polyproline II helix | trans | -59.6 | 129.4 | 171.9 | -17 | 27.1 | 0 | 0 | 0 | 110.8 | P9 F71 T73 F87 | P9-P67 HydrophobicContact CG-CG 3.53Å; P67-F71 HydrophobicContact CB-CB 4.38Å; P67-F71 HydrophobicContact CB-CD1 4.1Å; P67-T73 HydrophobicContact CB-CG2 4.33Å; P67-T73 HydrophobicContact CG-CG2 4.22Å; P67-F87 HydrophobicContact CB-CD2 4.47Å; P67-F87 HydrophobicContact CB-CE2 4.29Å; P67-F87 HydrophobicContact CG-CD2 4.22Å; P67-F87 HydrophobicContact CG-CE2 3.62Å; P67-F87 HydrophobicContact CG-CZ 3.94Å |
| 68 | N | 84.9 | Confident | 89.6 | Confident | 57 Ų | 57 | 58.6 Ų | 58.6 | 31% | 0.305 | 32% | 0.322 | S | S | . | . | P | Polyproline II helix | trans | -80.4 | 173.1 | 163.5 | 51.9 | -8.9 | 0 | 0 | 0 | 110.8 | T66 D70 F71 Q83 | T66-N68 PolarHBondContact O-N 2.76Å; N68-D70 WeakPolarHBondContact CB-OD2 3.25Å; N68-D70 PolarHBondContact ND2-OD2 2.8Å; N68-D70 PolarHBondContact O-N 2.87Å; N68-F71 PolarHBondContact O-N 3.04Å; N68-F71 PolarHBondContact OD1-N 2.74Å; N68-Q83 PolarHBondContact ND2-O 3.17Å |
| 69 | Q | 85.7 | Confident | 89.4 | Confident | 155 Ų | 155 | 60 Ų | 60 | 72% | 0.724 | 32% | 0.323 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -56.6 | -20.9 | 175 | 75.2 | -166.7 | 5.7 | 0 | 0 | 112.6 | K79 | Q69-K79 WeakPolarHBondContact O-CD 3.44Å; Q69-K79 WeakPolarHBondContact O-CE 3.47Å; Q69-K79 PolarHBondContact O-NZ 2.62Å |
| 70 | D | 87 | Confident | 88.9 | Confident | 17 Ų | 17 | 60.6 Ų | 60.6 | 9% | 0.091 | 32% | 0.323 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -90.2 | -13.5 | -171.3 | -34.4 | -68.6 | 0 | 0 | 0 | 112.2 | N68 C78 K79 Q83 | N68-D70 WeakPolarHBondContact CB-OD2 3.25Å; N68-D70 PolarHBondContact ND2-OD2 2.8Å; N68-D70 PolarHBondContact O-N 2.87Å; D70-C78 CarbonylContact O-C 3.56Å; D70-C78 WeakPolarHBondContact O-CA 3.25Å; D70-K79 PolarHBondContact O-N 3.14Å; D70-Q83 HydrophobicContact CB-CB 3.95Å; D70-Q83 VanDerWaalsContact CG-OE1 3.31Å; D70-Q83 PolarHBondContact OD1-OE1 3.07Å |
| 71 | F | 90.8 | Very high | 87.8 | Confident | 7 Ų | 7 | 66.1 Ų | 66.1 | 3% | 0.031 | 36% | 0.362 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -92 | 126.5 | 165.9 | -175.1 | -102.2 | 0 | 0 | 0 | 110.2 | P67 N68 T73 M76 K77 C84 F87 L88 P127 | P67-F71 HydrophobicContact CB-CB 4.38Å; P67-F71 HydrophobicContact CB-CD1 4.1Å; N68-F71 PolarHBondContact O-N 3.04Å; N68-F71 PolarHBondContact OD1-N 2.74Å; F71-T73 HydrophobicContact CD1-CG2 3.98Å; F71-T73 HydrophobicContact CE1-CG2 4.1Å; F71-M76 HydrophobicContact CE1-SD 4.27Å; F71-M76 HydrophobicContact CZ-CB 4.41Å; F71-M76 HydrophobicContact CZ-SD 3.94Å; F71-K77 WeakPolarHBondContact CD2-O 3.01Å; F71-C84 HydrophobicContact CB-CB 4.46Å; F71-F87 HydrophobicContact CB-CD1 4.47Å; F71-F87 HydrophobicContact CD1-CD1 4.03Å; F71-F87 AromaticContact CD1-CE1 3.7Å; F71-F87 HydrophobicContact CD1-CE1 3.7Å; F71-F87 HydrophobicContact CD1-CZ 4.31Å; F71-F87 AromaticContact CD2-CD1 3.76Å; F71-F87 HydrophobicContact CD2-CD1 3.76Å; F71-F87 HydrophobicContact CD2-CE1 4.01Å; F71-F87 HydrophobicContact CE1-CD1 4.16Å; F71-F87 AromaticContact CE1-CE1 3.44Å; F71-F87 HydrophobicContact CE1-CE1 3.44Å; F71-F87 VanDerWaalsContact CE1-CE1 3.44Å; F71-F87 HydrophobicContact CE1-CZ 4.07Å; F71-F87 AromaticContact CE2-CD1 3.92Å; F71-F87 HydrophobicContact CE2-CD1 3.92Å; F71-F87 AromaticContact CE2-CE1 3.8Å; F71-F87 HydrophobicContact CE2-CE1 3.8Å; F71-F87 AromaticContact CG-CD1 3.82Å; F71-F87 HydrophobicContact CG-CD1 3.82Å; F71-F87 AromaticContact CG-CE1 3.96Å; F71-F87 HydrophobicContact CG-CE1 3.96Å; F71-F87 HydrophobicContact CZ-CD1 4.11Å; F71-F87 AromaticContact CZ-CE1 3.5Å; F71-F87 HydrophobicContact CZ-CE1 3.5Å; F71-F87 HydrophobicContact CZ-CZ 4.47Å; F71-L88 HydrophobicContact CD2-CD2 4.24Å; F71-L88 HydrophobicContact CE2-CD2 3.81Å; F71-P127 HydrophobicContact CE2-CG 4.23Å; F71-P127 HydrophobicContact CZ-CG 4.09Å |
| 72 | D | 89.5 | Confident | 86.7 | Confident | 37 Ų | 37 | 67 Ų | 67 | 20% | 0.198 | 38% | 0.376 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -87.7 | 109.5 | 168.2 | 173.2 | 25.5 | 0 | 0 | 0 | 110.1 | E74 T75 M76 K77 | D72-E74 PolarHBondContact O-N 3.39Å; D72-E74 WeakPolarHBondContact OD1-CB 3.01Å; D72-E74 PolarHBondContact OD1-N 3.29Å; D72-T75 WeakPolarHBondContact OD2-CB 3.49Å; D72-T75 WeakPolarHBondContact OD2-CG2 2.95Å; D72-T75 PolarHBondContact OD2-N 3.36Å; D72-T75 PolarHBondContact OD2-OG1 3.2Å; D72-M76 WeakPolarHBondContact O-CA 3.35Å; D72-M76 PolarHBondContact O-N 3.33Å; D72-K77 PolarHBondContact N-O 3.17Å; D72-K77 PolarHBondContact O-N 2.82Å |
| 73 | T | 87.5 | Confident | 86.2 | Confident | 60 Ų | 60 | 70.7 Ų | 70.7 | 37% | 0.368 | 39% | 0.388 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -64.8 | -21.6 | 175.9 | 47.8 | 0 | 0 | 0 | 0 | 113.6 | P9 P67 F71 K130 | P9-T73 HydrophobicContact CB-CG2 4.08Å; P9-T73 HydrophobicContact CG-CG2 4.19Å; P67-T73 HydrophobicContact CB-CG2 4.33Å; P67-T73 HydrophobicContact CG-CG2 4.22Å; F71-T73 HydrophobicContact CD1-CG2 3.98Å; F71-T73 HydrophobicContact CE1-CG2 4.1Å; T73-K130 WeakPolarHBondContact O-CE 2.95Å; T73-K130 PolarHBondContact O-NZ 3.2Å |
| 74 | E | 85.7 | Confident | 86.1 | Confident | 159 Ų | 159 | 66.3 Ų | 66.3 | 74% | 0.743 | 36% | 0.361 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -76.9 | -60.9 | 178.5 | -65.7 | -164.5 | 171.9 | 0 | 0 | 111.3 | D72 M76 K130 | D72-E74 PolarHBondContact O-N 3.39Å; D72-E74 WeakPolarHBondContact OD1-CB 3.01Å; D72-E74 PolarHBondContact OD1-N 3.29Å; E74-M76 VanDerWaalsContact C-N 3.26Å; E74-M76 PolarHBondContact O-N 2.04Å; E74-K130 PolarHBondContact O-NZ 2.03Å |
| 75 | T | 88.6 | Confident | 85.9 | Confident | 80 Ų | 80 | 70 Ų | 70 | 49% | 0.491 | 38% | 0.381 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -77.2 | -6.1 | -179.6 | 65.3 | 0 | 0 | 0 | 0 | 114.7 | D72 K77 | D72-T75 WeakPolarHBondContact OD2-CB 3.49Å; D72-T75 WeakPolarHBondContact OD2-CG2 2.95Å; D72-T75 PolarHBondContact OD2-N 3.36Å; D72-T75 PolarHBondContact OD2-OG1 3.2Å; T75-K77 PolarHBondContact O-N 3.07Å |
| 76 | M | 88.8 | Confident | 85.8 | Confident | 14 Ų | 14 | 72.7 Ų | 72.7 | 7% | 0.069 | 39% | 0.394 | C | S | . | . | T | Hydrogen-bonded Turn | trans | 60.3 | 31.9 | -177.4 | -66.2 | -72.6 | -76.9 | 0 | 0 | 113.4 | F71 D72 E74 V126 P127 Y128 K130 | F71-M76 HydrophobicContact CE1-SD 4.27Å; F71-M76 HydrophobicContact CZ-CB 4.41Å; F71-M76 HydrophobicContact CZ-SD 3.94Å; D72-M76 WeakPolarHBondContact O-CA 3.35Å; D72-M76 PolarHBondContact O-N 3.33Å; E74-M76 VanDerWaalsContact C-N 3.26Å; E74-M76 PolarHBondContact O-N 2.04Å; M76-V126 HydrophobicContact CB-CB 4.19Å; M76-V126 HydrophobicContact CB-CG1 3.85Å; M76-P127 HydrophobicContact CE-CG 3.87Å; M76-Y128 HydrophobicContact CE-CD1 3.89Å; M76-Y128 HydrophobicContact CE-CD2 3.61Å; M76-Y128 HydrophobicContact CE-CE1 3.7Å; M76-Y128 HydrophobicContact CE-CE2 3.42Å; M76-Y128 VanDerWaalsContact CE-CE2 3.42Å; M76-Y128 HydrophobicContact CE-CG 3.83Å; M76-Y128 VanDerWaalsContact CE-CZ 3.45Å; M76-Y128 WeakPolarHBondContact CE-O 3.03Å; M76-Y128 HydrophobicContact SD-CE2 4.31Å; M76-K130 HydrophobicContact CE-CG 4.38Å; M76-K130 HydrophobicContact CG-CD 4.29Å; M76-K130 HydrophobicContact CG-CG 4.37Å; M76-K130 HydrophobicContact SD-CD 4.37Å; M76-K130 VanDerWaalsContact SD-CE 3.6Å; M76-K130 HydrophobicContact SD-CG 4.1Å |
| 77 | K | 87.6 | Confident | 86 | Confident | 131 Ų | 131 | 68.8 Ų | 68.8 | 57% | 0.57 | 37% | 0.37 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -130.2 | 173.6 | -175.4 | -70.4 | 173 | -177 | 176.8 | 0 | 110.7 | F71 D72 T75 | F71-K77 WeakPolarHBondContact CD2-O 3.01Å; D72-K77 PolarHBondContact N-O 3.17Å; D72-K77 PolarHBondContact O-N 2.82Å; T75-K77 PolarHBondContact O-N 3.07Å |
| 78 | C | 88.4 | Confident | 86.3 | Confident | 37 Ų | 37 | 68 Ų | 68 | 25% | 0.25 | 36% | 0.363 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -101.1 | 142.5 | 175.9 | -41.8 | 0 | 0 | 0 | 0 | 110 | D70 D80 C84 | D70-C78 CarbonylContact O-C 3.56Å; D70-C78 WeakPolarHBondContact O-CA 3.25Å; C78-D80 WeakPolarHBondContact CB-O 3.29Å; C78-C84 HydrophobicContact CB-CB 3.64Å; C78-C84 WeakPolarHBondContact CB-SG 3.36Å; C78-C84 WeakPolarHBondContact SG-CB 3.31Å; C78-C84 CovalentContact SG-SG 1.99Å; C78-C84 PolarHBondContact SG-SG 2.8Å |
| 79 | K | 85.4 | Confident | 86.8 | Confident | 138 Ų | 138 | 65.9 Ų | 65.9 | 60% | 0.6 | 35% | 0.352 | S | S | * | . | S | Bend | trans | -70.9 | -51.5 | 174.4 | -60.9 | 172.1 | -172.8 | 167.6 | 0 | 109.3 | Q69 D70 | Q69-K79 WeakPolarHBondContact O-CD 3.44Å; Q69-K79 WeakPolarHBondContact O-CE 3.47Å; Q69-K79 PolarHBondContact O-NZ 2.62Å; D70-K79 PolarHBondContact O-N 3.14Å |
| 80 | D | 79.9 | Confident | 87.2 | Confident | 90 Ų | 90 | 58.5 Ų | 58.5 | 48% | 0.481 | 32% | 0.317 | S | S | . | . | S | Bend | trans | -109.7 | 136.6 | 172.5 | -68.5 | -53.1 | 0 | 0 | 0 | 110.8 | C78 Q83 | C78-D80 WeakPolarHBondContact CB-O 3.29Å; D80-Q83 HydrophobicContact CB-CG 4.44Å |
| 81 | S | 70.8 | Confident | 87.6 | Confident | 119 Ų | 119 | 57.7 Ų | 57.7 | 83% | 0.832 | 31% | 0.313 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -68.8 | 133.7 | 179.1 | 58.8 | 0 | 0 | 0 | 0 | 111.9 | Q83 | S81-Q83 PolarHBondContact O-N 2.88Š|
| 82 | G | 69.4 | Low | 87.8 | Confident | 42 Ų | 42 | 57.7 Ų | 57.7 | 43% | 0.433 | 31% | 0.313 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 95.6 | -34.5 | 174.5 | 0 | 0 | 0 | 0 | 0 | 114.7 | C84 D85 | G82-C84 PolarHBondContact O-N 2.69Å; G82-D85 VanDerWaalsContact CA-OD1 3.23Å; G82-D85 WeakPolarHBondContact CA-OD1 3.09Å; G82-D85 PolarHBondContact N-OD1 2.91Å; G82-D85 PolarHBondContact O-N 2.98Å |
| 83 | Q | 81.3 | Confident | 88.1 | Confident | 107 Ų | 107 | 59.3 Ų | 59.3 | 50% | 0.5 | 32% | 0.317 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -71.1 | -22.1 | -176.1 | -61.3 | -171.2 | 22.9 | 0 | 0 | 113.1 | N68 D70 D80 S81 | N68-Q83 PolarHBondContact ND2-O 3.17Å; D70-Q83 HydrophobicContact CB-CB 3.95Å; D70-Q83 VanDerWaalsContact CG-OE1 3.31Å; D70-Q83 PolarHBondContact OD1-OE1 3.07Å; D80-Q83 HydrophobicContact CB-CG 4.44Å; S81-Q83 PolarHBondContact O-N 2.88Å |
| 84 | C | 90.6 | Very high | 88.3 | Confident | 1 Ų | 1 | 60.1 Ų | 60.1 | 1% | 0.007 | 32% | 0.315 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -96.4 | -5.3 | 178.2 | 65.2 | 0 | 0 | 0 | 0 | 114 | F71 C78 G82 D86 F87 L88 | F71-C84 HydrophobicContact CB-CB 4.46Å; C78-C84 HydrophobicContact CB-CB 3.64Å; C78-C84 WeakPolarHBondContact CB-SG 3.36Å; C78-C84 WeakPolarHBondContact SG-CB 3.31Å; C78-C84 CovalentContact SG-SG 1.99Å; C78-C84 PolarHBondContact SG-SG 2.8Å; G82-C84 PolarHBondContact O-N 2.69Å; C84-D86 PolarHBondContact O-N 3.26Å; C84-D86 VanDerWaalsContact O-N 3.15Å; C84-F87 WeakPolarHBondContact O-CA 3.09Å; C84-F87 WeakPolarHBondContact O-CB 3.16Å; C84-F87 PolarHBondContact O-N 2.98Å; C84-L88 PolarHBondContact O-N 2.99Å |
| 85 | D | 89.8 | Confident | 88.6 | Confident | 82 Ų | 82 | 57.1 Ų | 57.1 | 44% | 0.439 | 30% | 0.297 | S | S | . | . | H | α-helix | trans | -62.6 | -31.6 | -163.3 | -76.3 | 20.9 | 0 | 0 | 0 | 111.8 | G82 L88 Q89 | G82-D85 VanDerWaalsContact CA-OD1 3.23Å; G82-D85 WeakPolarHBondContact CA-OD1 3.09Å; G82-D85 PolarHBondContact N-OD1 2.91Å; G82-D85 PolarHBondContact O-N 2.98Å; D85-L88 PolarHBondContact O-N 2.66Å; D85-Q89 VanDerWaalsContact O-CB 3.24Å; D85-Q89 WeakPolarHBondContact O-CB 3.39Å; D85-Q89 PolarHBondContact O-N 3.09Å |
| 86 | D | 92.4 | Very high | 88.9 | Confident | 68 Ų | 68 | 54 Ų | 54 | 36% | 0.364 | 28% | 0.28 | S | S | . | . | H | α-helix | trans | -61.2 | -41.4 | 171.8 | -85.1 | 7.5 | 0 | 0 | 0 | 112.4 | L46 W64 C84 S90 | L46-D86 HydrophobicContact CD2-CB 4.24Å; L46-D86 WeakPolarHBondContact CD2-OD1 3.47Å; W64-D86 HydrophobicContact CG-CB 4.47Å; W64-D86 PolarHBondContact NE1-OD2 3.47Å; C84-D86 PolarHBondContact O-N 3.26Å; C84-D86 VanDerWaalsContact O-N 3.15Å; D86-S90 WeakPolarHBondContact O-CB 3.4Å; D86-S90 PolarHBondContact O-N 2.86Å; D86-S90 PolarHBondContact O-OG 3.28Å |
| 87 | F | 94 | Very high | 89.2 | Confident | 4 Ų | 4 | 57 Ų | 57 | 2% | 0.018 | 29% | 0.293 | C | S | . | . | H | α-helix | trans | -68.7 | -47.6 | 174.7 | 177.8 | -93.7 | 0 | 0 | 0 | 111.3 | W64 A65 P67 F71 C84 Q89 S90 T91 P127 Y128 | W64-F87 WeakPolarHBondContact O-CA 3.44Å; A65-F87 WeakPolarHBondContact O-CE2 3.35Å; P67-F87 HydrophobicContact CB-CD2 4.47Å; P67-F87 HydrophobicContact CB-CE2 4.29Å; P67-F87 HydrophobicContact CG-CD2 4.22Å; P67-F87 HydrophobicContact CG-CE2 3.62Å; P67-F87 HydrophobicContact CG-CZ 3.94Å; F71-F87 HydrophobicContact CB-CD1 4.47Å; F71-F87 HydrophobicContact CD1-CD1 4.03Å; F71-F87 AromaticContact CD1-CE1 3.7Å; F71-F87 HydrophobicContact CD1-CE1 3.7Å; F71-F87 HydrophobicContact CD1-CZ 4.31Å; F71-F87 AromaticContact CD2-CD1 3.76Å; F71-F87 HydrophobicContact CD2-CD1 3.76Å; F71-F87 HydrophobicContact CD2-CE1 4.01Å; F71-F87 HydrophobicContact CE1-CD1 4.16Å; F71-F87 AromaticContact CE1-CE1 3.44Å; F71-F87 HydrophobicContact CE1-CE1 3.44Å; F71-F87 VanDerWaalsContact CE1-CE1 3.44Å; F71-F87 HydrophobicContact CE1-CZ 4.07Å; F71-F87 AromaticContact CE2-CD1 3.92Å; F71-F87 HydrophobicContact CE2-CD1 3.92Å; F71-F87 AromaticContact CE2-CE1 3.8Å; F71-F87 HydrophobicContact CE2-CE1 3.8Å; F71-F87 AromaticContact CG-CD1 3.82Å; F71-F87 HydrophobicContact CG-CD1 3.82Å; F71-F87 AromaticContact CG-CE1 3.96Å; F71-F87 HydrophobicContact CG-CE1 3.96Å; F71-F87 HydrophobicContact CZ-CD1 4.11Å; F71-F87 AromaticContact CZ-CE1 3.5Å; F71-F87 HydrophobicContact CZ-CE1 3.5Å; F71-F87 HydrophobicContact CZ-CZ 4.47Å; C84-F87 WeakPolarHBondContact O-CA 3.09Å; C84-F87 WeakPolarHBondContact O-CB 3.16Å; C84-F87 PolarHBondContact O-N 2.98Å; F87-Q89 PolarHBondContact O-N 3.46Å; F87-S90 PolarHBondContact O-N 2.82Å; F87-S90 PolarHBondContact O-OG 3.05Å; F87-T91 HydrophobicContact CD2-CG2 3.98Å; F87-T91 HydrophobicContact CE1-CG2 4.38Å; F87-T91 HydrophobicContact CE2-CG2 3.58Å; F87-T91 HydrophobicContact CZ-CG2 3.81Å; F87-T91 WeakPolarHBondContact O-CB 3.46Å; F87-T91 PolarHBondContact O-N 2.94Å; F87-T91 PolarHBondContact O-OG1 2.94Å; F87-P127 HydrophobicContact CE1-CG 4.31Å; F87-Y128 HydrophobicContact CZ-CE1 4.32Å |
| 88 | L | 94.1 | Very high | 89.7 | Confident | 23 Ų | 23 | 51.6 Ų | 51.6 | 12% | 0.12 | 27% | 0.27 | C | S | . | . | H | α-helix | trans | -56.7 | -51 | 178.7 | -73.3 | -172.1 | 0 | 0 | 0 | 112.1 | F71 C84 D85 Y92 I121 P127 | F71-L88 HydrophobicContact CD2-CD2 4.24Å; F71-L88 HydrophobicContact CE2-CD2 3.81Å; C84-L88 PolarHBondContact O-N 2.99Å; D85-L88 PolarHBondContact O-N 2.66Å; L88-Y92 WeakPolarHBondContact O-CB 3.22Å; L88-Y92 PolarHBondContact O-N 2.64Å; L88-I121 HydrophobicContact CB-CD1 4.05Å; L88-I121 HydrophobicContact CB-CG2 4.31Å; L88-P127 HydrophobicContact CD2-CB 4.13Å; L88-P127 HydrophobicContact CD2-CG 3.85Å |
| 89 | Q | 94.5 | Very high | 90.1 | Very high | 13 Ų | 13 | 49.9 Ų | 49.9 | 6% | 0.061 | 26% | 0.258 | C | S | . | . | H | α-helix | trans | -72.8 | -33.1 | -176.9 | 175.3 | 63.2 | 79 | 0 | 0 | 112.5 | L46 D85 F87 N119 K120 I121 | L46-Q89 HydrophobicContact CD2-CB 3.85Å; L46-Q89 HydrophobicContact CD2-CG 3.78Å; L46-Q89 HydrophobicContact CG-CG 4.11Å; D85-Q89 VanDerWaalsContact O-CB 3.24Å; D85-Q89 WeakPolarHBondContact O-CB 3.39Å; D85-Q89 PolarHBondContact O-N 3.09Å; F87-Q89 PolarHBondContact O-N 3.46Å; Q89-N119 PolarHBondContact NE2-O 3.2Å; Q89-K120 VanDerWaalsContact OE1-CA 3.25Å; Q89-I121 HydrophobicContact CB-CG2 4.08Å |
| 90 | S | 95.1 | Very high | 90.6 | Very high | 0 Ų | 0 | 44.7 Ų | 44.7 | 0% | 0 | 24% | 0.239 | C | C | . | . | H | α-helix | trans | -74.2 | -35.1 | 177.8 | 70.1 | 0 | 0 | 0 | 0 | 112.8 | M1 R5 W64 D86 F87 | M1-S90 WeakPolarHBondContact CE-O 3.19Å; R5-S90 PolarHBondContact NH1-O 3.08Å; W64-S90 PolarHBondContact O-OG 2.92Å; D86-S90 WeakPolarHBondContact O-CB 3.4Å; D86-S90 PolarHBondContact O-N 2.86Å; D86-S90 PolarHBondContact O-OG 3.28Å; F87-S90 PolarHBondContact O-N 2.82Å; F87-S90 PolarHBondContact O-OG 3.05Å |
| 91 | T | 95 | Very high | 91.3 | Very high | 0 Ų | 0 | 41.2 Ų | 41.2 | 0% | 0 | 22% | 0.223 | C | C | . | . | H | α-helix | trans | -94.4 | 3.2 | 178.8 | 64.1 | 0 | 0 | 0 | 0 | 114.3 | V8 M15 A65 F87 Y93 P127 | V8-T91 HydrophobicContact CG1-CG2 3.62Å; M15-T91 WeakPolarHBondContact CE-O 3.2Å; A65-T91 HydrophobicContact CB-CG2 4.27Å; F87-T91 HydrophobicContact CD2-CG2 3.98Å; F87-T91 HydrophobicContact CE1-CG2 4.38Å; F87-T91 HydrophobicContact CE2-CG2 3.58Å; F87-T91 HydrophobicContact CZ-CG2 3.81Å; F87-T91 WeakPolarHBondContact O-CB 3.46Å; F87-T91 PolarHBondContact O-N 2.94Å; F87-T91 PolarHBondContact O-OG1 2.94Å; T91-Y93 PolarHBondContact O-N 3.42Å; T91-P127 VanDerWaalsContact OG1-CB 3.32Å; T91-P127 WeakPolarHBondContact OG1-CB 3.34Å |
| 92 | Y | 95.7 | Very high | 92.4 | Very high | 7 Ų | 7 | 41.2 Ų | 41.2 | 3% | 0.027 | 21% | 0.206 | C | C | . | . | trans | -58.9 | 119 | -178.4 | -174.6 | -140.8 | 0 | 0 | 0 | 112.4 | R5 L88 K94 N119 I121 P122 I125 P127 | R5-Y92 VanDerWaalsContact CZ-O 3.22Å; R5-Y92 PolarHBondContact NH1-O 3.14Å; R5-Y92 PolarHBondContact NH2-O 3.3Å; L88-Y92 WeakPolarHBondContact O-CB 3.22Å; L88-Y92 PolarHBondContact O-N 2.64Å; Y92-K94 VanDerWaalsContact C-N 3.26Å; Y92-K94 HydrophobicContact CD1-CB 4.38Å; Y92-K94 HydrophobicContact CE1-CB 4.12Å; Y92-K94 HydrophobicContact CE1-CD 3.76Å; Y92-K94 HydrophobicContact CE1-CG 4Å; Y92-K94 PolarHBondContact O-N 3.28Å; Y92-K94 VanDerWaalsContact O-N 3.09Å; Y92-K94 WeakPolarHBondContact OH-CD 3.32Å; Y92-K94 WeakPolarHBondContact OH-CE 3.43Å; Y92-K94 PolarHBondContact OH-NZ 3.18Å; Y92-K94 VanDerWaalsContact OH-NZ 3.15Å; Y92-N119 HydrophobicContact CD1-CB 4.29Å; Y92-N119 HydrophobicContact CE1-CB 4.14Å; Y92-I121 HydrophobicContact CD1-CB 3.99Å; Y92-I121 HydrophobicContact CD1-CG1 4.34Å; Y92-I121 HydrophobicContact CD2-CB 4.11Å; Y92-I121 HydrophobicContact CD2-CD1 3.59Å; Y92-I121 HydrophobicContact CD2-CG1 3.6Å; Y92-I121 HydrophobicContact CE1-CB 4.35Å; Y92-I121 HydrophobicContact CE2-CB 4.49Å; Y92-I121 HydrophobicContact CE2-CD1 4.17Å; Y92-I121 HydrophobicContact CE2-CG1 3.82Å; Y92-I121 HydrophobicContact CG-CB 3.86Å; Y92-I121 HydrophobicContact CG-CD1 4.03Å; Y92-I121 HydrophobicContact CG-CG1 3.9Å; Y92-P122 WeakPolarHBondContact OH-CD 3.48Å; Y92-I125 HydrophobicContact CE2-CG2 4.19Å; Y92-P127 CarbonylContact C-O 3.57Å; Y92-P127 WeakPolarHBondContact CA-O 3.48Å | ||
| 93 | Y | 94.4 | Very high | 93.5 | Very high | 71 Ų | 71 | 40 Ų | 40 | 28% | 0.278 | 19% | 0.189 | S | C | . | . | trans | -60.6 | -27.5 | -162.9 | 75.4 | -80.6 | 0 | 0 | 0 | 114.8 | R5 N14 G16 T91 R95 P127 | R5-Y93 PolarHBondContact NH2-O 3.03Å; N14-Y93 HydrophobicContact CB-CD2 4.23Å; G16-Y93 VanDerWaalsContact CA-O 3.31Å; G16-Y93 WeakPolarHBondContact CA-O 3.09Å; G16-Y93 PolarHBondContact N-O 2.83Å; T91-Y93 PolarHBondContact O-N 3.42Å; Y93-R95 PolarHBondContact O-N 3.3Å; Y93-P127 WeakPolarHBondContact CB-O 3.36Å; Y93-P127 WeakPolarHBondContact CD1-O 3.38Å; Y93-P127 PolarHBondContact N-O 2.89Å | ||
| 94 | K | 93.6 | Very high | 93.9 | Very high | 77 Ų | 77 | 38.3 Ų | 38.3 | 34% | 0.335 | 19% | 0.186 | S | C | . | . | trans | -56.4 | 133.2 | -176.3 | -74 | -172.5 | 178.2 | 164.2 | 0 | 111.6 | R5 Y92 N119 | R5-K94 PolarHBondContact NH2-O 2.78Å; Y92-K94 VanDerWaalsContact C-N 3.26Å; Y92-K94 HydrophobicContact CD1-CB 4.38Å; Y92-K94 HydrophobicContact CE1-CB 4.12Å; Y92-K94 HydrophobicContact CE1-CD 3.76Å; Y92-K94 HydrophobicContact CE1-CG 4Å; Y92-K94 PolarHBondContact O-N 3.28Å; Y92-K94 VanDerWaalsContact O-N 3.09Å; Y92-K94 WeakPolarHBondContact OH-CD 3.32Å; Y92-K94 WeakPolarHBondContact OH-CE 3.43Å; Y92-K94 PolarHBondContact OH-NZ 3.18Å; Y92-K94 VanDerWaalsContact OH-NZ 3.15Å; K94-N119 HydrophobicContact CB-CB 4.3Å; K94-N119 HydrophobicContact CD-CB 4.5Å | ||
| 95 | R | 91.7 | Very high | 93.8 | Very high | 96 Ų | 96 | 47.1 Ų | 47.1 | 36% | 0.362 | 22% | 0.224 | S | C | . | . | trans | -57.8 | 156.6 | 163.6 | 72 | -156.1 | -171.1 | -164.9 | 11.2 | 110.5 | C17 Y93 N119 D140 E141 H150 | C17-R95 WeakPolarHBondContact O-CA 3.39Å; Y93-R95 PolarHBondContact O-N 3.3Å; R95-N119 PolarHBondContact O-ND2 2.81Å; R95-D140 IonicContact NH1-OD1 3.99Å; R95-D140 IonicContact NH2-OD2 2.73Å; R95-D140 PolarHBondContact NH2-OD2 3.2Å; R95-E141 WeakPolarHBondContact CD-OE1 3.37Å; R95-E141 IonicContact CZ-OE1 2.67Å; R95-E141 IonicContact NE-OE1 2.68Å; R95-E141 IonicContact NH1-OE1 2.71Å; R95-E141 PolarHBondContact NH1-OE1 3.1Å; R95-E141 IonicContact NH1-OE2 2.68Å; R95-H150 PolarHBondContact NE-NE2 2.67Å; R95-H150 VanDerWaalsContact NE-NE2 3.1Å; R95-H150 PolarHBondContact NH1-CE1 3.32Å; R95-H150 VanDerWaalsContact NH1-CE1 3.33Å; R95-H150 PolarHBondContact NH2-CE1 3.02Å; R95-H150 PolarHBondContact NH2-NE2 2.92Å | ||
| 96 | G | 93.3 | Very high | 93.5 | Very high | 13 Ų | 13 | 44.1 Ų | 44.1 | 13% | 0.134 | 21% | 0.21 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | 157.2 | -165.3 | 175.1 | 0 | 0 | 0 | 0 | 0 | 113.1 | C17 L18 T19 E118 | C17-G96 PolarHBondContact O-N 2.72Å; L18-G96 CarbonylContact C-O 3.51Å; L18-G96 VanDerWaalsContact CA-O 3.22Å; L18-G96 WeakPolarHBondContact CA-O 3.43Å; T19-G96 PolarHBondContact N-O 3.31Å; G96-E118 WeakPolarHBondContact CA-OE2 3.41Å |
| 97 | K | 96.2 | Very high | 92.8 | Very high | 79 Ų | 79 | 43.5 Ų | 43.5 | 34% | 0.343 | 22% | 0.22 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -99.7 | 151.4 | -174.6 | -59.6 | 165.8 | -161.9 | 123.8 | 0 | 112.5 | T19 N21 L24 E118 | T19-K97 CarbonylContact O-C 3.59Å; T19-K97 VanDerWaalsContact O-CA 3.29Å; T19-K97 WeakPolarHBondContact O-CA 3.21Å; N21-K97 HydrophobicContact CB-CB 3.74Å; N21-K97 HydrophobicContact CB-CD 3.94Å; N21-K97 HydrophobicContact CB-CG 4.11Å; L24-K97 VanDerWaalsContact CD1-C 3.5Å; L24-K97 HydrophobicContact CD1-CB 3.61Å; L24-K97 WeakPolarHBondContact CD1-O 3.29Å; K97-E118 HydrophobicContact CB-CB 4.11Å; K97-E118 WeakPolarHBondContact CD-OE1 3.36Å; K97-E118 WeakPolarHBondContact CE-OE1 3.38Å; K97-E118 PolarHBondContact N-OE2 2.57Å; K97-E118 IonicContact NZ-OE1 3.65Å; K97-E118 PolarHBondContact NZ-OE1 2.02Å; K97-E118 WeakPolarHBondContact O-CB 3.15Å; K97-E118 PolarHBondContact O-N 3.06Å |
| 98 | I | 97.1 | Very high | 91.8 | Very high | 17 Ų | 17 | 53.6 Ų | 53.6 | 9% | 0.087 | 26% | 0.257 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -132.1 | 140.6 | 171 | -169.6 | 179.7 | 0 | 0 | 0 | 109.9 | M1 L18 T19 W20 N21 C115 A116 F117 | M1-I98 HydrophobicContact CB-CD1 4.48Å; M1-I98 HydrophobicContact CG-CD1 4.09Å; L18-I98 HydrophobicContact CB-CG2 4.07Å; L18-I98 HydrophobicContact CD1-CD1 4.47Å; T19-I98 PolarHBondContact O-N 3.33Å; W20-I98 CarbonylContact C-O 3.53Å; W20-I98 WeakPolarHBondContact CA-O 3.43Å; N21-I98 PolarHBondContact N-O 2.87Å; I98-C115 HydrophobicContact CD1-CB 4.19Å; I98-C115 HydrophobicContact CG1-CB 4.35Å; I98-A116 WeakPolarHBondContact CA-O 3.37Å; I98-A116 WeakPolarHBondContact CG1-O 3.02Å; I98-F117 HydrophobicContact CD1-CD1 4.18Å; I98-F117 HydrophobicContact CD1-CE1 3.57Å; I98-F117 HydrophobicContact CD1-CE2 4.04Å; I98-F117 HydrophobicContact CD1-CZ 3.47Å; I98-F117 VanDerWaalsContact CD1-CZ 3.47Å; I98-F117 HydrophobicContact CG1-CD1 4.25Å; I98-F117 HydrophobicContact CG1-CE1 4.13Å; I98-F117 HydrophobicContact CG1-CE2 4.36Å; I98-F117 HydrophobicContact CG1-CG 4.44Å; I98-F117 HydrophobicContact CG1-CZ 4.18Å |
| 99 | G | 97 | Very high | 90.9 | Very high | 0 Ų | 0 | 53.7 Ų | 53.7 | 0% | 0 | 26% | 0.259 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -137 | 145.5 | 168.6 | 0 | 0 | 0 | 0 | 0 | 109.8 | C115 A116 | G99-C115 CarbonylContact O-C 3.6Å; G99-C115 WeakPolarHBondContact O-CA 3.45Å; G99-A116 PolarHBondContact N-O 3.04Å; G99-A116 PolarHBondContact O-N 3.11Å |
| 100 | C | 96.5 | Very high | 90.3 | Very high | 30 Ų | 30 | 56 Ų | 56 | 20% | 0.203 | 27% | 0.272 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -138.7 | 149.6 | -174.3 | -53.3 | 0 | 0 | 0 | 0 | 112.3 | W20 F113 V114 C115 | W20-C100 HydrophobicContact CH2-CB 4.39Å; W20-C100 VanDerWaalsContact CH2-N 3.34Å; W20-C100 HydrophobicContact CZ3-CB 4.18Å; C100-F113 HydrophobicContact CB-CE2 4.43Å; C100-F113 HydrophobicContact CB-CZ 3.99Å; C100-V114 CarbonylContact C-O 3.6Å; C100-V114 WeakPolarHBondContact CA-O 3.29Å; C100-V114 WeakPolarHBondContact CB-O 3.33Å; C100-C115 HydrophobicContact CB-CB 4.09Å; C100-C115 WeakPolarHBondContact CB-SG 3.32Å; C100-C115 WeakPolarHBondContact SG-CB 3.12Å; C100-C115 CovalentContact SG-SG 2.04Å; C100-C115 PolarHBondContact SG-SG 2.95Å |
| 101 | A | 95.1 | Very high | 90.1 | Very high | 17 Ų | 17 | 58.3 Ų | 58.3 | 14% | 0.14 | 28% | 0.281 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -144.4 | 170.4 | 178.4 | 0 | 0 | 0 | 0 | 0 | 111.3 | A28 K29 V114 | A28-A101 HydrophobicContact CB-CB 4.11Å; K29-A101 VanDerWaalsContact CA-CB 3.42Å; K29-A101 HydrophobicContact CB-CB 3.65Å; A101-V114 PolarHBondContact N-O 3.42Å; A101-V114 PolarHBondContact O-N 3.08Å |
| 102 | Y | 93.4 | Very high | 90 | Very high | 119 Ų | 119 | 58.3 Ų | 58.3 | 47% | 0.467 | 28% | 0.281 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -141.1 | 155.9 | 170.8 | 72.2 | -84.7 | 0 | 0 | 0 | 111.4 | F54 T104 Y111 F112 | F54-Y102 AromaticContact CE2-CD1 4Å; F54-Y102 HydrophobicContact CE2-CD1 4Å; F54-Y102 HydrophobicContact CE2-CD2 4.45Å; F54-Y102 AromaticContact CE2-CE1 3.77Å; F54-Y102 HydrophobicContact CE2-CE1 3.77Å; F54-Y102 HydrophobicContact CE2-CE2 4.24Å; F54-Y102 HydrophobicContact CE2-CG 4.34Å; F54-Y102 AromaticContact CE2-CZ 3.91Å; F54-Y102 HydrophobicContact CZ-CD1 4.48Å; F54-Y102 AromaticContact CZ-CE1 4Å; F54-Y102 HydrophobicContact CZ-CE1 4Å; Y102-T104 HydrophobicContact CD2-CG2 4.12Å; Y102-T104 HydrophobicContact CE2-CG2 4.06Å; Y102-Y111 AromaticContact CD2-CD1 3.82Å; Y102-Y111 HydrophobicContact CD2-CD1 3.82Å; Y102-Y111 HydrophobicContact CD2-CE1 4.1Å; Y102-Y111 HydrophobicContact CE2-CD1 4.23Å; Y102-Y111 HydrophobicContact CE2-CE1 4.02Å; Y102-F112 CarbonylContact C-O 3.6Å; Y102-F112 WeakPolarHBondContact CA-O 2.93Å |
| 103 | N | 92.5 | Very high | 89.9 | Confident | 16 Ų | 16 | 58.9 Ų | 58.9 | 9% | 0.086 | 28% | 0.284 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -132.1 | 140.2 | 172 | -175.6 | 15.7 | 0 | 0 | 0 | 109.5 | A32 E33 C35 K105 C106 F112 | A32-N103 HydrophobicContact CB-CB 3.85Å; A32-N103 WeakPolarHBondContact O-CB 3.46Å; A32-N103 PolarHBondContact O-ND2 3.12Å; E33-N103 WeakPolarHBondContact CA-ND2 3.18Å; C35-N103 PolarHBondContact SG-ND2 3.17Å; N103-K105 VanDerWaalsContact OD1-CB 3.28Å; N103-K105 WeakPolarHBondContact OD1-CB 3.31Å; N103-K105 WeakPolarHBondContact OD1-CG 3.07Å; N103-K105 PolarHBondContact OD1-N 2.04Å; N103-C106 PolarHBondContact ND2-SG 3.25Å; N103-F112 PolarHBondContact N-O 2.91Å; N103-F112 PolarHBondContact O-N 2.92Å |
| 104 | T | 90.5 | Very high | 89.9 | Confident | 72 Ų | 72 | 55.5 Ų | 55.5 | 44% | 0.442 | 27% | 0.271 | S | S | . | . | S | Bend | trans | -105.9 | -5.2 | 175.1 | 57.2 | 0 | 0 | 0 | 0 | 112.7 | Y102 C106 D110 Y111 | Y102-T104 HydrophobicContact CD2-CG2 4.12Å; Y102-T104 HydrophobicContact CE2-CG2 4.06Å; T104-C106 VanDerWaalsContact C-N 3.32Å; T104-C106 PolarHBondContact O-N 3.1Å; T104-D110 WeakPolarHBondContact CA-O 3.16Å; T104-D110 WeakPolarHBondContact CB-O 3.28Å; T104-D110 WeakPolarHBondContact CG2-O 2.98Å; T104-Y111 HydrophobicContact CG2-CD1 3.72Å; T104-Y111 HydrophobicContact CG2-CE1 3.56Å; T104-Y111 HydrophobicContact CG2-CG 4.49Å |
| 105 | K | 87.4 | Confident | 90 | Very high | 185 Ų | 185 | 52 Ų | 52 | 80% | 0.804 | 26% | 0.256 | S | S | * | . | trans | -81.5 | -5.4 | -178.8 | -58.5 | 175.4 | -178.4 | 174 | 0 | 113.6 | N103 G107 | N103-K105 VanDerWaalsContact OD1-CB 3.28Å; N103-K105 WeakPolarHBondContact OD1-CB 3.31Å; N103-K105 WeakPolarHBondContact OD1-CG 3.07Å; N103-K105 PolarHBondContact OD1-N 2.04Å; K105-G107 PolarHBondContact O-N 2.8Å | ||
| 106 | C | 85 | Confident | 90.2 | Very high | 20 Ų | 20 | 47.4 Ų | 47.4 | 14% | 0.135 | 24% | 0.239 | C | C | . | . | S | Bend | trans | -74.1 | 25.6 | -179.4 | -56.8 | 0 | 0 | 0 | 0 | 114.8 | A32 C35 N103 T104 R108 F112 | A32-C106 PolarHBondContact O-SG 2.95Å; C35-C106 VanDerWaalsContact CA-SG 3.51Å; C35-C106 HydrophobicContact CB-CB 3.8Å; C35-C106 WeakPolarHBondContact CB-SG 3.27Å; C35-C106 WeakPolarHBondContact SG-CA 3.18Å; C35-C106 WeakPolarHBondContact SG-CB 3.46Å; C35-C106 CovalentContact SG-SG 2.04Å; C35-C106 PolarHBondContact SG-SG 3.41Å; N103-C106 PolarHBondContact ND2-SG 3.25Å; T104-C106 VanDerWaalsContact C-N 3.32Å; T104-C106 PolarHBondContact O-N 3.1Å; C106-R108 PolarHBondContact O-N 3.4Å; C106-F112 HydrophobicContact CB-CB 4.21Å |
| 107 | G | 76.1 | Confident | 90.3 | Very high | 55 Ų | 55 | 47 Ų | 47 | 57% | 0.567 | 23% | 0.233 | S | C | * | . | S | Bend | trans | 67 | -126 | -178.3 | 0 | 0 | 0 | 0 | 0 | 112.4 | K105 | K105-G107 PolarHBondContact O-N 2.8Š|
| 108 | R | 73.6 | Confident | 90.3 | Very high | 215 Ų | 215 | 46.3 Ų | 46.3 | 81% | 0.811 | 23% | 0.231 | S | C | * | . | S | Bend | trans | -99.7 | 130.8 | 165.3 | -77.5 | -178.1 | 175.3 | 164.3 | 2.1 | 108 | C106 | C106-R108 PolarHBondContact O-N 3.4Š|
| 109 | P | 74.7 | Confident | 90.2 | Very high | 25 Ų | 25 | 48.2 Ų | 48.2 | 16% | 0.162 | 24% | 0.241 | C | C | . | . | S | Bend | cis | -87.5 | 152.1 | 12.3 | 30.6 | -28.6 | 0 | 0 | 0 | 114.7 | T49 Q51 Y111 | T49-P109 VanDerWaalsContact CB-CG 3.42Å; T49-P109 HydrophobicContact CG2-CG 3.53Å; Q51-P109 HydrophobicContact CG-CB 3.89Å; P109-Y111 PolarHBondContact O-N 3.25Å |
| 110 | D | 82.6 | Confident | 90 | Very high | 61 Ų | 61 | 53.8 Ų | 53.8 | 33% | 0.326 | 27% | 0.265 | S | S | . | . | S | Bend | trans | -51.5 | -29.6 | -170.6 | -40.4 | -16.3 | 0 | 0 | 0 | 115.1 | W50 Q51 G52 T104 | W50-D110 PolarHBondContact O-N 3.29Å; Q51-D110 WeakPolarHBondContact CA-OD2 3.24Å; Q51-D110 WeakPolarHBondContact CB-OD2 3.47Å; G52-D110 PolarHBondContact N-OD2 2.76Å; T104-D110 WeakPolarHBondContact CA-O 3.16Å; T104-D110 WeakPolarHBondContact CB-O 3.28Å; T104-D110 WeakPolarHBondContact CG2-O 2.98Å |
| 111 | Y | 90.4 | Very high | 89.8 | Confident | 49 Ų | 49 | 53.6 Ų | 53.6 | 19% | 0.192 | 26% | 0.262 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -129.2 | 125 | 174 | -66.7 | -88.1 | 0 | 0 | 0 | 110.3 | T49 W50 G52 F54 Y102 T104 P109 | T49-Y111 WeakPolarHBondContact CA-O 3.2Å; W50-Y111 AromaticContact CD1-CD2 3.8Å; W50-Y111 AromaticContact CE2-CG 3.81Å; W50-Y111 HydrophobicContact CZ2-CD1 4.34Å; W50-Y111 HydrophobicContact CZ2-CD2 4.5Å; W50-Y111 AromaticContact CZ2-CG 3.93Å; W50-Y111 HydrophobicContact CZ2-CG 3.93Å; W50-Y111 PolarHBondContact N-O 3.33Å; W50-Y111 VanDerWaalsContact N-O 3.16Å; W50-Y111 AromaticContact NE1-CD2 3.28Å; W50-Y111 VanDerWaalsContact NE1-CD2 3.28Å; W50-Y111 AromaticContact NE1-CG 3.57Å; W50-Y111 PolarHBondContact O-N 2.82Å; G52-Y111 WeakPolarHBondContact O-CE2 3.34Å; F54-Y111 HydrophobicContact CB-CE1 4.27Å; F54-Y111 HydrophobicContact CB-CE2 4.46Å; F54-Y111 AromaticContact CD2-CD1 3.98Å; F54-Y111 HydrophobicContact CD2-CD1 3.98Å; F54-Y111 AromaticContact CD2-CE1 3.52Å; F54-Y111 HydrophobicContact CD2-CE1 3.52Å; F54-Y111 HydrophobicContact CE2-CE1 4.33Å; F54-Y111 HydrophobicContact CG-CE1 4.3Å; Y102-Y111 AromaticContact CD2-CD1 3.82Å; Y102-Y111 HydrophobicContact CD2-CD1 3.82Å; Y102-Y111 HydrophobicContact CD2-CE1 4.1Å; Y102-Y111 HydrophobicContact CE2-CD1 4.23Å; Y102-Y111 HydrophobicContact CE2-CE1 4.02Å; T104-Y111 HydrophobicContact CG2-CD1 3.72Å; T104-Y111 HydrophobicContact CG2-CE1 3.56Å; T104-Y111 HydrophobicContact CG2-CG 4.49Å; P109-Y111 PolarHBondContact O-N 3.25Å |
| 112 | F | 92.5 | Very high | 89.6 | Confident | 0 Ų | 0 | 55.7 Ų | 55.7 | 0% | 0 | 28% | 0.275 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -106.7 | 118.9 | 161.9 | 178.4 | -125.7 | 0 | 0 | 0 | 108.4 | V31 A32 F36 K47 T49 Y102 N103 C106 V114 | V31-F112 WeakPolarHBondContact O-CE1 3.21Å; A32-F112 HydrophobicContact CB-CD1 4.41Å; F36-F112 HydrophobicContact CB-CZ 4.47Å; F36-F112 HydrophobicContact CD1-CD2 4.09Å; F36-F112 AromaticContact CD1-CE2 3.49Å; F36-F112 HydrophobicContact CD1-CE2 3.49Å; F36-F112 VanDerWaalsContact CD1-CE2 3.49Å; F36-F112 AromaticContact CD1-CZ 3.93Å; F36-F112 HydrophobicContact CD1-CZ 3.93Å; F36-F112 AromaticContact CE1-CD2 3.73Å; F36-F112 HydrophobicContact CE1-CD2 3.73Å; F36-F112 AromaticContact CE1-CE2 3.56Å; F36-F112 HydrophobicContact CE1-CE2 3.56Å; F36-F112 HydrophobicContact CE1-CZ 4.4Å; F36-F112 HydrophobicContact CG-CE2 4.17Å; F36-F112 HydrophobicContact CG-CZ 4.23Å; F36-F112 HydrophobicContact CZ-CD2 4.05Å; F36-F112 HydrophobicContact CZ-CE2 4.29Å; K47-F112 HydrophobicContact CB-CE2 4.03Å; K47-F112 HydrophobicContact CB-CZ 4.46Å; K47-F112 HydrophobicContact CD-CE2 4.25Å; K47-F112 HydrophobicContact CD-CZ 3.99Å; K47-F112 HydrophobicContact CG-CE2 4.08Å; K47-F112 HydrophobicContact CG-CZ 4Å; T49-F112 HydrophobicContact CG2-CD2 3.75Å; Y102-F112 CarbonylContact C-O 3.6Å; Y102-F112 WeakPolarHBondContact CA-O 2.93Å; N103-F112 PolarHBondContact N-O 2.91Å; N103-F112 PolarHBondContact O-N 2.92Å; C106-F112 HydrophobicContact CB-CB 4.21Å; F112-V114 HydrophobicContact CD1-CG2 4.12Å; F112-V114 HydrophobicContact CE1-CG2 3.54Å; F112-V114 HydrophobicContact CE2-CG2 4.28Å; F112-V114 HydrophobicContact CZ-CG2 3.62Å |
| 113 | F | 94 | Very high | 89.2 | Confident | 19 Ų | 19 | 60.3 Ų | 60.3 | 8% | 0.083 | 30% | 0.297 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -116.4 | 135.5 | -174.5 | -179.2 | -94 | 0 | 0 | 0 | 110 | K47 S48 W50 V60 W64 C100 C115 | K47-F113 CarbonylContact C-O 3.54Å; K47-F113 WeakPolarHBondContact CA-O 3.39Å; S48-F113 PolarHBondContact N-O 3.15Å; S48-F113 PolarHBondContact O-N 2.92Å; W50-F113 HydrophobicContact CH2-CB 3.6Å; W50-F113 HydrophobicContact CH2-CD2 4.01Å; W50-F113 AromaticContact CH2-CG 3.92Å; W50-F113 HydrophobicContact CH2-CG 3.92Å; W50-F113 HydrophobicContact CZ3-CB 3.47Å; W50-F113 VanDerWaalsContact CZ3-CB 3.47Å; W50-F113 HydrophobicContact CZ3-CG 4.03Å; V60-F113 HydrophobicContact CB-CD1 4.47Å; V60-F113 HydrophobicContact CB-CE1 4.45Å; V60-F113 HydrophobicContact CG1-CD1 3.93Å; V60-F113 HydrophobicContact CG1-CE1 4.06Å; W64-F113 AromaticContact CH2-CD1 3.7Å; W64-F113 HydrophobicContact CH2-CD1 3.7Å; W64-F113 AromaticContact CH2-CE1 3.6Å; W64-F113 HydrophobicContact CH2-CE1 3.6Å; W64-F113 HydrophobicContact CZ2-CD1 4.2Å; W64-F113 HydrophobicContact CZ2-CE1 4.49Å; W64-F113 HydrophobicContact CZ3-CE1 4.07Å; C100-F113 HydrophobicContact CB-CE2 4.43Å; C100-F113 HydrophobicContact CB-CZ 3.99Å; F113-C115 WeakPolarHBondContact CE1-SG 3.47Å |
| 114 | V | 94.2 | Very high | 88.8 | Confident | 0 Ų | 0 | 63.5 Ų | 63.5 | 0% | 0 | 33% | 0.334 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -132.6 | 136.6 | -176 | -173.3 | 0 | 0 | 0 | 0 | 109.4 | A28 V31 A32 Y45 L46 K47 C100 A101 F112 | A28-V114 HydrophobicContact CB-CB 4.39Å; A28-V114 HydrophobicContact CB-CG1 4.21Å; V31-V114 HydrophobicContact CB-CG1 4.09Å; V31-V114 HydrophobicContact CG1-CG1 3.88Å; V31-V114 HydrophobicContact CG1-CG2 4.1Å; A32-V114 HydrophobicContact CB-CG2 3.95Å; Y45-V114 HydrophobicContact CD1-CG1 4.02Å; L46-V114 WeakPolarHBondContact O-CA 3.45Å; K47-V114 HydrophobicContact CG-CG2 4.5Å; C100-V114 CarbonylContact C-O 3.6Å; C100-V114 WeakPolarHBondContact CA-O 3.29Å; C100-V114 WeakPolarHBondContact CB-O 3.33Å; A101-V114 PolarHBondContact N-O 3.42Å; A101-V114 PolarHBondContact O-N 3.08Å; F112-V114 HydrophobicContact CD1-CG2 4.12Å; F112-V114 HydrophobicContact CE1-CG2 3.54Å; F112-V114 HydrophobicContact CE2-CG2 4.28Å; F112-V114 HydrophobicContact CZ-CG2 3.62Å |
| 115 | C | 95.9 | Very high | 88.8 | Confident | 4 Ų | 4 | 64 Ų | 64 | 3% | 0.027 | 33% | 0.333 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -120.9 | 130.2 | 164.7 | -72.1 | 0 | 0 | 0 | 0 | 110.1 | Y45 L46 W64 I98 G99 C100 F113 F117 | Y45-C115 WeakPolarHBondContact CA-O 3.03Å; L46-C115 PolarHBondContact N-O 3.42Å; L46-C115 PolarHBondContact O-N 3.48Å; W64-C115 HydrophobicContact CH2-CB 3.9Å; W64-C115 HydrophobicContact CZ3-CB 3.93Å; I98-C115 HydrophobicContact CD1-CB 4.19Å; I98-C115 HydrophobicContact CG1-CB 4.35Å; G99-C115 CarbonylContact O-C 3.6Å; G99-C115 WeakPolarHBondContact O-CA 3.45Å; C100-C115 HydrophobicContact CB-CB 4.09Å; C100-C115 WeakPolarHBondContact CB-SG 3.32Å; C100-C115 WeakPolarHBondContact SG-CB 3.12Å; C100-C115 CovalentContact SG-SG 2.04Å; C100-C115 PolarHBondContact SG-SG 2.95Å; F113-C115 WeakPolarHBondContact CE1-SG 3.47Å; C115-F117 HydrophobicContact CB-CD2 4.39Å; C115-F117 HydrophobicContact CB-CE2 3.67Å; C115-F117 HydrophobicContact CB-CZ 4.33Å |
| 116 | A | 95.6 | Very high | 89 | Confident | 0 Ų | 0 | 58 Ų | 58 | 0% | 0 | 31% | 0.312 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -95.9 | 136.2 | 170.2 | 0 | 0 | 0 | 0 | 0 | 110.1 | L24 A28 G44 Y45 I98 G99 | L24-A116 HydrophobicContact CB-CB 4.22Å; L24-A116 HydrophobicContact CD2-CB 4.21Å; L24-A116 WeakPolarHBondContact O-CB 3.4Å; A28-A116 HydrophobicContact CB-CB 4.07Å; G44-A116 CarbonylContact O-C 3.56Å; G44-A116 WeakPolarHBondContact O-CA 3.48Å; Y45-A116 HydrophobicContact CD1-CB 3.88Å; Y45-A116 HydrophobicContact CE1-CB 3.64Å; I98-A116 WeakPolarHBondContact CA-O 3.37Å; I98-A116 WeakPolarHBondContact CG1-O 3.02Å; G99-A116 PolarHBondContact N-O 3.04Å; G99-A116 PolarHBondContact O-N 3.11Å |
| 117 | F | 96.3 | Very high | 89.4 | Confident | 4 Ų | 4 | 57.1 Ų | 57.1 | 2% | 0.018 | 31% | 0.305 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -120 | 129.6 | -179.4 | -66.4 | -108.5 | 0 | 0 | 0 | 108.9 | M1 L18 Y43 G44 L46 I98 C115 N119 | M1-F117 HydrophobicContact CG-CE1 4.43Å; M1-F117 HydrophobicContact SD-CZ 4.39Å; L18-F117 HydrophobicContact CD1-CD1 3.99Å; L18-F117 HydrophobicContact CD1-CE1 3.7Å; Y43-F117 WeakPolarHBondContact CA-O 3.37Å; Y43-F117 WeakPolarHBondContact CB-O 3.37Å; G44-F117 PolarHBondContact N-O 2.96Å; G44-F117 PolarHBondContact O-N 3.36Å; L46-F117 HydrophobicContact CB-CE2 4.01Å; L46-F117 HydrophobicContact CD1-CD2 4.46Å; L46-F117 HydrophobicContact CD1-CE2 3.44Å; L46-F117 VanDerWaalsContact CD1-CE2 3.44Å; L46-F117 HydrophobicContact CD1-CZ 3.47Å; L46-F117 VanDerWaalsContact CD1-CZ 3.47Å; L46-F117 HydrophobicContact CG-CD2 4.23Å; L46-F117 HydrophobicContact CG-CE2 3.52Å; L46-F117 HydrophobicContact CG-CZ 4.11Å; I98-F117 HydrophobicContact CD1-CD1 4.18Å; I98-F117 HydrophobicContact CD1-CE1 3.57Å; I98-F117 HydrophobicContact CD1-CE2 4.04Å; I98-F117 HydrophobicContact CD1-CZ 3.47Å; I98-F117 VanDerWaalsContact CD1-CZ 3.47Å; I98-F117 HydrophobicContact CG1-CD1 4.25Å; I98-F117 HydrophobicContact CG1-CE1 4.13Å; I98-F117 HydrophobicContact CG1-CE2 4.36Å; I98-F117 HydrophobicContact CG1-CG 4.44Å; I98-F117 HydrophobicContact CG1-CZ 4.18Å; C115-F117 HydrophobicContact CB-CD2 4.39Å; C115-F117 HydrophobicContact CB-CE2 3.67Å; C115-F117 HydrophobicContact CB-CZ 4.33Å; F117-N119 PolarHBondContact O-N 2.88Å |
| 118 | E | 95.8 | Very high | 90.3 | Very high | 65 Ų | 65 | 54.6 Ų | 54.6 | 30% | 0.304 | 28% | 0.279 | S | S | . | . | S | Bend | trans | -53.2 | -41.9 | 179.5 | -172.9 | 172.3 | -135.3 | 0 | 0 | 112.2 | L24 G96 K97 | L24-E118 HydrophobicContact CD1-CB 4.13Å; G96-E118 WeakPolarHBondContact CA-OE2 3.41Å; K97-E118 HydrophobicContact CB-CB 4.11Å; K97-E118 WeakPolarHBondContact CD-OE1 3.36Å; K97-E118 WeakPolarHBondContact CE-OE1 3.38Å; K97-E118 PolarHBondContact N-OE2 2.57Å; K97-E118 IonicContact NZ-OE1 3.65Å; K97-E118 PolarHBondContact NZ-OE1 2.02Å; K97-E118 WeakPolarHBondContact O-CB 3.15Å; K97-E118 PolarHBondContact O-N 3.06Å |
| 119 | N | 94.2 | Very high | 91.2 | Very high | 56 Ų | 56 | 49 Ų | 49 | 30% | 0.299 | 26% | 0.262 | S | S | . | . | S | Bend | trans | -103.5 | 106.5 | 179.4 | -81 | -62.3 | 0 | 0 | 0 | 111.4 | Q89 Y92 K94 R95 F117 | Q89-N119 PolarHBondContact NE2-O 3.2Å; Y92-N119 HydrophobicContact CD1-CB 4.29Å; Y92-N119 HydrophobicContact CE1-CB 4.14Å; K94-N119 HydrophobicContact CB-CB 4.3Å; K94-N119 HydrophobicContact CD-CB 4.5Å; R95-N119 PolarHBondContact O-ND2 2.81Å; F117-N119 PolarHBondContact O-N 2.88Å |
| 120 | K | 93.8 | Very high | 92.1 | Very high | 117 Ų | 117 | 51.7 Ų | 51.7 | 51% | 0.509 | 27% | 0.271 | S | S | . | . | P | Polyproline II helix | trans | -71.4 | 137 | 166.4 | -170 | 173.3 | -166.8 | 163.3 | 0 | 110.8 | T42 Q89 P122 | T42-K120 WeakPolarHBondContact O-CB 3.44Å; Q89-K120 VanDerWaalsContact OE1-CA 3.25Å; K120-P122 WeakPolarHBondContact O-CD 3.45Å |
| 121 | I | 92.1 | Very high | 92.5 | Very high | 26 Ų | 26 | 50 Ų | 50 | 13% | 0.133 | 27% | 0.268 | C | S | . | . | P | Polyproline II helix | trans | -71.2 | 128.5 | 175.1 | -168.9 | 168 | 0 | 0 | 0 | 110.7 | L88 Q89 Y92 P127 | L88-I121 HydrophobicContact CB-CD1 4.05Å; L88-I121 HydrophobicContact CB-CG2 4.31Å; Q89-I121 HydrophobicContact CB-CG2 4.08Å; Y92-I121 HydrophobicContact CD1-CB 3.99Å; Y92-I121 HydrophobicContact CD1-CG1 4.34Å; Y92-I121 HydrophobicContact CD2-CB 4.11Å; Y92-I121 HydrophobicContact CD2-CD1 3.59Å; Y92-I121 HydrophobicContact CD2-CG1 3.6Å; Y92-I121 HydrophobicContact CE1-CB 4.35Å; Y92-I121 HydrophobicContact CE2-CB 4.49Å; Y92-I121 HydrophobicContact CE2-CD1 4.17Å; Y92-I121 HydrophobicContact CE2-CG1 3.82Å; Y92-I121 HydrophobicContact CG-CB 3.86Å; Y92-I121 HydrophobicContact CG-CD1 4.03Å; Y92-I121 HydrophobicContact CG-CG1 3.9Å; I121-P127 HydrophobicContact CD1-CB 4.44Å |
| 122 | P | 90.4 | Very high | 92.5 | Very high | 62 Ų | 62 | 53 Ų | 53 | 40% | 0.403 | 29% | 0.292 | S | S | . | . | P | Polyproline II helix | trans | -73.1 | 145.6 | 174 | -13.3 | 28.5 | 0 | 0 | 0 | 111.4 | Y92 K120 G124 I125 | Y92-P122 WeakPolarHBondContact OH-CD 3.48Å; K120-P122 WeakPolarHBondContact O-CD 3.45Å; P122-G124 PolarHBondContact O-N 3.29Å; P122-I125 HydrophobicContact CB-CG1 3.82Å; P122-I125 HydrophobicContact CG-CG1 4.12Å; P122-I125 PolarHBondContact O-N 3.01Å |
| 123 | K | 85.5 | Confident | 92.5 | Very high | 215 Ų | 215 | 56 Ų | 56 | 94% | 0.935 | 31% | 0.306 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -57 | 134.3 | 178.4 | -68 | -172 | 175.4 | -172.4 | 0 | 111.3 | I125 | K123-I125 VanDerWaalsContact C-N 3.28Å; K123-I125 PolarHBondContact O-N 3.46Å |
| 124 | G | 84.3 | Confident | 92.3 | Very high | 83 Ų | 83 | 56 Ų | 56 | 86% | 0.856 | 31% | 0.308 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 79.8 | -2.4 | 176.4 | 0 | 0 | 0 | 0 | 0 | 115.9 | P122 | P122-G124 PolarHBondContact O-N 3.29Š|
| 125 | I | 89.6 | Confident | 92.2 | Very high | 82 Ų | 82 | 59.2 Ų | 59.2 | 42% | 0.421 | 33% | 0.33 | S | S | . | . | trans | -85.1 | 134 | 174.2 | -59.3 | -60.3 | 0 | 0 | 0 | 109.6 | Y92 P122 K123 | Y92-I125 HydrophobicContact CE2-CG2 4.19Å; P122-I125 HydrophobicContact CB-CG1 3.82Å; P122-I125 HydrophobicContact CG-CG1 4.12Å; P122-I125 PolarHBondContact O-N 3.01Å; K123-I125 VanDerWaalsContact C-N 3.28Å; K123-I125 PolarHBondContact O-N 3.46Å | ||
| 126 | V | 91.7 | Very high | 92.1 | Very high | 61 Ų | 61 | 61.7 Ų | 61.7 | 37% | 0.37 | 35% | 0.348 | S | S | . | . | trans | -64.4 | 145.7 | 174.1 | -65.5 | 0 | 0 | 0 | 0 | 110.6 | M76 Y128 | M76-V126 HydrophobicContact CB-CB 4.19Å; M76-V126 HydrophobicContact CB-CG1 3.85Å; V126-Y128 PolarHBondContact O-N 3.37Å | ||
| 127 | P | 94.3 | Very high | 91.9 | Very high | 0 Ų | 0 | 63.4 Ų | 63.4 | 0% | 0 | 36% | 0.359 | C | S | . | . | S | Bend | trans | -68.1 | -36.2 | -174.3 | 25.5 | -32.4 | 0 | 0 | 0 | 112.3 | F71 M76 F87 L88 T91 Y92 Y93 I121 | F71-P127 HydrophobicContact CE2-CG 4.23Å; F71-P127 HydrophobicContact CZ-CG 4.09Å; M76-P127 HydrophobicContact CE-CG 3.87Å; F87-P127 HydrophobicContact CE1-CG 4.31Å; L88-P127 HydrophobicContact CD2-CB 4.13Å; L88-P127 HydrophobicContact CD2-CG 3.85Å; T91-P127 VanDerWaalsContact OG1-CB 3.32Å; T91-P127 WeakPolarHBondContact OG1-CB 3.34Å; Y92-P127 CarbonylContact C-O 3.57Å; Y92-P127 WeakPolarHBondContact CA-O 3.48Å; Y93-P127 WeakPolarHBondContact CB-O 3.36Å; Y93-P127 WeakPolarHBondContact CD1-O 3.38Å; Y93-P127 PolarHBondContact N-O 2.89Å; I121-P127 HydrophobicContact CD1-CB 4.44Å |
| 128 | Y | 94.6 | Very high | 91.4 | Very high | 3 Ų | 3 | 65.2 Ų | 65.2 | 1% | 0.012 | 38% | 0.375 | C | S | . | . | S | Bend | trans | -156.3 | 167.9 | 177.6 | 57 | -92 | 0 | 0 | 0 | 112.1 | V8 P9 G11 A12 M15 M76 F87 V126 K130 | V8-Y128 HydrophobicContact CB-CD1 4.42Å; V8-Y128 HydrophobicContact CB-CE1 3.69Å; V8-Y128 HydrophobicContact CB-CE2 4.26Å; V8-Y128 HydrophobicContact CG1-CE1 4.11Å; V8-Y128 HydrophobicContact CG2-CD1 4.12Å; V8-Y128 HydrophobicContact CG2-CD2 4.05Å; V8-Y128 HydrophobicContact CG2-CE1 3.75Å; V8-Y128 HydrophobicContact CG2-CE2 3.66Å; V8-Y128 HydrophobicContact CG2-CG 4.27Å; P9-Y128 WeakPolarHBondContact CD-OH 3.46Å; P9-Y128 PolarHBondContact O-OH 2.74Å; G11-Y128 WeakPolarHBondContact O-CE2 3.29Å; A12-Y128 HydrophobicContact CB-CD2 3.52Å; A12-Y128 HydrophobicContact CB-CE2 4.18Å; A12-Y128 HydrophobicContact CB-CG 3.91Å; M15-Y128 HydrophobicContact CE-CD1 3.88Å; M15-Y128 HydrophobicContact CE-CG 3.9Å; M76-Y128 HydrophobicContact CE-CD1 3.89Å; M76-Y128 HydrophobicContact CE-CD2 3.61Å; M76-Y128 HydrophobicContact CE-CE1 3.7Å; M76-Y128 HydrophobicContact CE-CE2 3.42Å; M76-Y128 VanDerWaalsContact CE-CE2 3.42Å; M76-Y128 HydrophobicContact CE-CG 3.83Å; M76-Y128 VanDerWaalsContact CE-CZ 3.45Å; M76-Y128 WeakPolarHBondContact CE-O 3.03Å; M76-Y128 HydrophobicContact SD-CE2 4.31Å; F87-Y128 HydrophobicContact CZ-CE1 4.32Å; V126-Y128 PolarHBondContact O-N 3.37Å; Y128-K130 HydrophobicContact CE2-CG 4.39Å |
| 129 | E | 93.6 | Very high | 90.7 | Very high | 96 Ų | 96 | 72.1 Ų | 72.1 | 45% | 0.449 | 41% | 0.407 | S | S | . | . | trans | -91 | 119.1 | 172.8 | -73 | 174.4 | -121.9 | 0 | 0 | 111.1 | A12 K13 N14 | A12-E129 CarbonylContact C-O 3.16Å; A12-E129 WeakPolarHBondContact CA-O 3.21Å; K13-E129 HydrophobicContact CB-CB 4.45Å; K13-E129 HydrophobicContact CD-CB 4.42Å; K13-E129 PolarHBondContact N-O 2.9Å; N14-E129 VanDerWaalsContact ND2-CD 3.3Å; N14-E129 VanDerWaalsContact ND2-CG 3.32Å; N14-E129 WeakPolarHBondContact ND2-CG 3.32Å; N14-E129 PolarHBondContact ND2-OE1 2.76Å; N14-E129 PolarHBondContact OD1-N 3.28Å; N14-E129 VanDerWaalsContact OD1-N 3.12Å | ||
| 130 | K | 92.3 | Very high | 90.3 | Very high | 83 Ų | 83 | 73.3 Ų | 73.3 | 36% | 0.361 | 41% | 0.413 | S | S | . | . | B | Isolated β-bridge | trans | -59.7 | 144.4 | 177.7 | -75.8 | 177.3 | 173.2 | 172.3 | 0 | 113.1 | G11 K13 T73 E74 M76 Y128 | G11-K130 WeakPolarHBondContact O-CA 3.46Å; K13-K130 WeakPolarHBondContact CD-O 3.45Å; K13-K130 WeakPolarHBondContact CE-O 3.48Å; K13-K130 WeakPolarHBondContact CG-O 3.22Å; T73-K130 WeakPolarHBondContact O-CE 2.95Å; T73-K130 PolarHBondContact O-NZ 3.2Å; E74-K130 PolarHBondContact O-NZ 2.03Å; M76-K130 HydrophobicContact CE-CG 4.38Å; M76-K130 HydrophobicContact CG-CD 4.29Å; M76-K130 HydrophobicContact CG-CG 4.37Å; M76-K130 HydrophobicContact SD-CD 4.37Å; M76-K130 VanDerWaalsContact SD-CE 3.6Å; M76-K130 HydrophobicContact SD-CG 4.1Å; Y128-K130 HydrophobicContact CE2-CG 4.39Å |
| 131 | G | 91.3 | Very high | 89.9 | Confident | 25 Ų | 25 | 69.2 Ų | 69.2 | 26% | 0.258 | 40% | 0.396 | S | S | . | . | S | Bend | trans | 136.9 | -165.5 | 166.9 | 0 | 0 | 0 | 0 | 0 | 113.4 | G10 G11 A12 Q133 | G10-G131 PolarHBondContact O-N 2.81Å; G11-G131 CarbonylContact C-O 3.49Å; G11-G131 WeakPolarHBondContact CA-O 3.42Å; G11-G131 PolarHBondContact O-N 3.17Å; A12-G131 PolarHBondContact N-O 2.8Å; G131-Q133 PolarHBondContact O-N 3.06Å |
| 132 | T | 91 | Very high | 89.7 | Confident | 113 Ų | 113 | 73.8 Ų | 73.8 | 69% | 0.693 | 42% | 0.415 | S | S | * | . | S | Bend | trans | -49.3 | 122.5 | 179.7 | -48.7 | 0 | 0 | 0 | 0 | 111.1 | K13 C134 S135 | K13-T132 WeakPolarHBondContact CA-O 3.24Å; T132-C134 PolarHBondContact O-N 3.24Å; T132-S135 WeakPolarHBondContact O-CB 3.47Å; T132-S135 PolarHBondContact O-N 3.23Å; T132-S135 VanDerWaalsContact O-N 3.16Å; T132-S135 PolarHBondContact O-OG 2.99Å |
| 133 | Q | 91.1 | Very high | 89.6 | Confident | 63 Ų | 63 | 74.4 Ų | 74.4 | 29% | 0.294 | 42% | 0.42 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -57.1 | 139.7 | -175.3 | -67 | 156.5 | -43.4 | 0 | 0 | 110.5 | A6 A12 G131 S135 Q146 | A6-Q133 PolarHBondContact O-NE2 3.48Å; A12-Q133 WeakPolarHBondContact O-CA 3.49Å; G131-Q133 PolarHBondContact O-N 3.06Å; Q133-S135 PolarHBondContact O-N 3.06Å; Q133-S135 VanDerWaalsContact O-N 3.17Å; Q133-Q146 HydrophobicContact CB-CB 3.91Å; Q133-Q146 HydrophobicContact CB-CG 4.3Å; Q133-Q146 HydrophobicContact CG-CB 4.09Å; Q133-Q146 HydrophobicContact CG-CG 4.49Å; Q133-Q146 VanDerWaalsContact NE2-CD 3.32Å; Q133-Q146 VanDerWaalsContact OE1-CG 3.25Å |
| 134 | C | 90.6 | Very high | 89.6 | Confident | 18 Ų | 18 | 67.3 Ų | 67.3 | 12% | 0.122 | 40% | 0.395 | C | S | . | . | T | Hydrogen-bonded Turn | trans | 62.4 | 5.5 | -176.5 | -54.2 | 0 | 0 | 0 | 0 | 117.6 | A12 K13 T132 S136 C137 C143 K147 | A12-C134 PolarHBondContact O-N 2.98Å; K13-C134 CarbonylContact O-C 3.5Å; K13-C134 VanDerWaalsContact O-CA 3.24Å; K13-C134 WeakPolarHBondContact O-CA 3.29Å; K13-C134 PolarHBondContact O-N 3.03Å; T132-C134 PolarHBondContact O-N 3.24Å; C134-S136 PolarHBondContact O-N 2.93Å; C134-C137 VanDerWaalsContact CA-SG 3.59Å; C134-C137 VanDerWaalsContact CB-SG 3.58Å; C134-C137 PolarHBondContact O-N 2.98Å; C134-C137 PolarHBondContact O-SG 3.24Å; C134-C137 VanDerWaalsContact O-SG 3.41Å; C134-C143 HydrophobicContact CB-CB 3.39Å; C134-C143 WeakPolarHBondContact CB-SG 3.13Å; C134-C143 WeakPolarHBondContact SG-CA 3.3Å; C134-C143 WeakPolarHBondContact SG-CB 3.17Å; C134-C143 CovalentContact SG-SG 2.03Å; C134-C143 PolarHBondContact SG-SG 2.79Å; C134-K147 VanDerWaalsContact SG-C 3.57Å; C134-K147 PolarHBondContact SG-N 3.06Å |
| 135 | S | 92.6 | Very high | 89.6 | Confident | 67 Ų | 67 | 67.3 Ų | 67.3 | 47% | 0.469 | 38% | 0.378 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -68 | -0.3 | -178.2 | 85.8 | 0 | 0 | 0 | 0 | 114.8 | K13 T132 Q133 | K13-S135 VanDerWaalsContact CG-OG 3.28Å; K13-S135 WeakPolarHBondContact CG-OG 3Å; K13-S135 PolarHBondContact O-N 3.03Å; T132-S135 WeakPolarHBondContact O-CB 3.47Å; T132-S135 PolarHBondContact O-N 3.23Å; T132-S135 VanDerWaalsContact O-N 3.16Å; T132-S135 PolarHBondContact O-OG 2.99Å; Q133-S135 PolarHBondContact O-N 3.06Å; Q133-S135 VanDerWaalsContact O-N 3.17Å |
| 136 | S | 93.4 | Very high | 89.3 | Confident | 57 Ų | 57 | 65.1 Ų | 65.1 | 40% | 0.399 | 37% | 0.366 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -146.3 | 40 | -178.6 | -53.2 | 0 | 0 | 0 | 0 | 111.6 | K13 C134 | K13-S136 CarbonylContact O-C 3.59Å; K13-S136 PolarHBondContact O-N 2.56Å; C134-S136 PolarHBondContact O-N 2.93Å |
| 137 | C | 91.2 | Very high | 89.2 | Confident | 36 Ų | 36 | 62.7 Ų | 62.7 | 24% | 0.243 | 35% | 0.351 | C | S | . | . | trans | -69.9 | 155.1 | 163.6 | -57.1 | 0 | 0 | 0 | 0 | 111.3 | C134 E141 C148 | C134-C137 VanDerWaalsContact CA-SG 3.59Å; C134-C137 VanDerWaalsContact CB-SG 3.58Å; C134-C137 PolarHBondContact O-N 2.98Å; C134-C137 PolarHBondContact O-SG 3.24Å; C134-C137 VanDerWaalsContact O-SG 3.41Å; C137-E141 HydrophobicContact CB-CB 4.06Å; C137-C148 WeakPolarHBondContact CA-SG 3Å; C137-C148 HydrophobicContact CB-CB 3.65Å; C137-C148 WeakPolarHBondContact CB-SG 3.36Å; C137-C148 WeakPolarHBondContact SG-CA 3.41Å; C137-C148 WeakPolarHBondContact SG-CB 3.48Å; C137-C148 CovalentContact SG-SG 2.04Å; C137-C148 PolarHBondContact SG-SG 2.99Å | ||
| 138 | A | 85.8 | Confident | 89 | Confident | 41 Ų | 41 | 62.8 Ų | 62.8 | 34% | 0.339 | 35% | 0.351 | S | S | . | . | trans | -72.9 | 163.2 | 173.8 | 0 | 0 | 0 | 0 | 0 | 111.9 | D140 E141 | A138-D140 WeakPolarHBondContact CB-OD1 2.91Å; A138-D140 PolarHBondContact O-N 2.93Å; A138-E141 HydrophobicContact CB-CG 4.25Å; A138-E141 WeakPolarHBondContact CB-OE2 3.33Å; A138-E141 PolarHBondContact N-OE2 2.96Å; A138-E141 PolarHBondContact O-N 3.27Å | ||
| 139 | Q | 81.9 | Confident | 88.9 | Confident | 210 Ų | 210 | 64 Ų | 64 | 98% | 0.981 | 36% | 0.36 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -65.2 | -18.3 | -178 | -67.1 | 178.2 | -22 | 0 | 0 | 113.5 | ||
| 140 | D | 85.7 | Confident | 88.3 | Confident | 82 Ų | 82 | 63.8 Ų | 63.8 | 44% | 0.439 | 36% | 0.359 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -96.1 | 13.1 | 176.6 | 62.1 | -18 | 0 | 0 | 0 | 113.3 | R95 A138 H150 | R95-D140 IonicContact NH1-OD1 3.99Å; R95-D140 IonicContact NH2-OD2 2.73Å; R95-D140 PolarHBondContact NH2-OD2 3.2Å; A138-D140 WeakPolarHBondContact CB-OD1 2.91Å; A138-D140 PolarHBondContact O-N 2.93Å; D140-H150 VanDerWaalsContact CG-CE1 3.49Å; D140-H150 PolarHBondContact O-ND1 3.22Å; D140-H150 IonicContact OD1-CE1 2.79Å; D140-H150 IonicContact OD2-CE1 2.86Å; D140-H150 PolarHBondContact OD2-CE1 3.39Å; D140-H150 IonicContact OD2-ND1 3.31Å |
| 141 | E | 86.1 | Confident | 87.1 | Confident | 30 Ų | 30 | 64.9 Ų | 64.9 | 14% | 0.14 | 37% | 0.368 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -125 | 146.7 | -178.1 | -66 | 174 | 150.8 | 0 | 0 | 111.9 | R95 C137 A138 C148 C149 | R95-E141 WeakPolarHBondContact CD-OE1 3.37Å; R95-E141 IonicContact CZ-OE1 2.67Å; R95-E141 IonicContact NE-OE1 2.68Å; R95-E141 IonicContact NH1-OE1 2.71Å; R95-E141 PolarHBondContact NH1-OE1 3.1Å; R95-E141 IonicContact NH1-OE2 2.68Å; C137-E141 HydrophobicContact CB-CB 4.06Å; A138-E141 HydrophobicContact CB-CG 4.25Å; A138-E141 WeakPolarHBondContact CB-OE2 3.33Å; A138-E141 PolarHBondContact N-OE2 2.96Å; A138-E141 PolarHBondContact O-N 3.27Å; E141-C148 HydrophobicContact CB-CB 4.29Å; E141-C148 VanDerWaalsContact OE2-CB 3.31Å; E141-C148 WeakPolarHBondContact OE2-CB 3.33Å; E141-C149 CarbonylContact C-O 3.55Å; E141-C149 VanDerWaalsContact CA-O 3.29Å; E141-C149 WeakPolarHBondContact CA-O 3.03Å |
| 142 | K | 86.3 | Confident | 85.4 | Confident | 123 Ų | 123 | 67.3 Ų | 67.3 | 54% | 0.535 | 39% | 0.393 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -105.8 | 153.5 | 163.1 | -78.2 | -164.7 | -176.1 | 169.2 | 0 | 110.6 | T144 C149 L151 | K142-T144 PolarHBondContact O-N 3.16Å; K142-C149 PolarHBondContact N-O 2.86Å; K142-C149 PolarHBondContact O-N 2.78Å; K142-L151 HydrophobicContact CD-CD2 3.65Å; K142-L151 HydrophobicContact CD-CG 4.26Å; K142-L151 HydrophobicContact CG-CD1 4.38Å; K142-L151 HydrophobicContact CG-CD2 3.97Å; K142-L151 HydrophobicContact CG-CG 4.07Å |
| 143 | C | 89.9 | Confident | 82.9 | Confident | 74 Ų | 74 | 65.2 Ų | 65.2 | 50% | 0.5 | 39% | 0.394 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -71.4 | 112.2 | 163.8 | -169.8 | 0 | 0 | 0 | 0 | 109.7 | C134 K147 | C134-C143 HydrophobicContact CB-CB 3.39Å; C134-C143 WeakPolarHBondContact CB-SG 3.13Å; C134-C143 WeakPolarHBondContact SG-CA 3.3Å; C134-C143 WeakPolarHBondContact SG-CB 3.17Å; C134-C143 CovalentContact SG-SG 2.03Å; C134-C143 PolarHBondContact SG-SG 2.79Å; C143-K147 CarbonylContact C-O 3.48Å; C143-K147 VanDerWaalsContact CA-O 3.31Å; C143-K147 WeakPolarHBondContact CA-O 3.43Å |
| 144 | T | 85 | Confident | 80.1 | Confident | 67 Ų | 67 | 71.4 Ų | 71.4 | 41% | 0.411 | 42% | 0.419 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -123.3 | 114.3 | 174.9 | -54.5 | 0 | 0 | 0 | 0 | 108.8 | K142 Q146 K147 | K142-T144 PolarHBondContact O-N 3.16Å; T144-Q146 PolarHBondContact O-N 3.09Å; T144-K147 PolarHBondContact N-O 2.81Å; T144-K147 PolarHBondContact O-N 3.09Å |
| 145 | T | 83.5 | Confident | 77.6 | Confident | 82 Ų | 82 | 79.3 Ų | 79.3 | 50% | 0.503 | 46% | 0.455 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 50 | 55.5 | -177.1 | -33.4 | 0 | 0 | 0 | 0 | 111.8 | K147 I925 | T145-K147 VanDerWaalsContact C-N 3.27Å; T145-K147 PolarHBondContact O-N 3.08Å; T145-K147 PolarHBondContact O-NZ 2.69Å; T145-I925 HydrophobicContact CG2-CD1 4.43Å |
| 146 | Q | 83.5 | Confident | 75 | Confident | 37 Ų | 37 | 84.2 Ų | 84.2 | 17% | 0.173 | 47% | 0.47 | C | S | . | . | T | Hydrogen-bonded Turn | trans | 61.2 | 27.7 | 176.8 | -60.8 | 164.5 | -8.4 | 0 | 0 | 114.7 | A6 Q133 T144 D923 | A6-Q146 HydrophobicContact CB-CB 4.02Å; Q133-Q146 HydrophobicContact CB-CB 3.91Å; Q133-Q146 HydrophobicContact CB-CG 4.3Å; Q133-Q146 HydrophobicContact CG-CB 4.09Å; Q133-Q146 HydrophobicContact CG-CG 4.49Å; Q133-Q146 VanDerWaalsContact NE2-CD 3.32Å; Q133-Q146 VanDerWaalsContact OE1-CG 3.25Å; T144-Q146 PolarHBondContact O-N 3.09Å; Q146-D923 PolarHBondContact NE2-O 3.35Å |
| 147 | K | 89.4 | Confident | 72.1 | Confident | 10 Ų | 10 | 87.6 Ų | 87.6 | 4% | 0.043 | 48% | 0.484 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -139.8 | 156.2 | 175 | -67.8 | 172.6 | -65.8 | -65.2 | 0 | 111.8 | N2 R5 A6 M15 C17 C134 C143 T144 T145 C149 | N2-K147 HydrophobicContact CB-CD 4.38Å; N2-K147 VanDerWaalsContact O-CD 3.29Å; N2-K147 WeakPolarHBondContact O-CD 3.26Å; N2-K147 WeakPolarHBondContact O-CE 3.5Å; N2-K147 PolarHBondContact O-NZ 2.78Å; R5-K147 HydrophobicContact CB-CD 4.41Å; A6-K147 HydrophobicContact CB-CG 4.25Å; M15-K147 HydrophobicContact CB-CG 4.47Å; M15-K147 HydrophobicContact CG-CG 3.98Å; M15-K147 CarbonylContact O-C 3.18Å; M15-K147 VanDerWaalsContact O-CA 3.25Å; M15-K147 WeakPolarHBondContact O-CA 3.48Å; M15-K147 VanDerWaalsContact O-CB 3.25Å; M15-K147 WeakPolarHBondContact O-CB 2.8Å; C17-K147 VanDerWaalsContact SG-CB 3.56Å; C134-K147 VanDerWaalsContact SG-C 3.57Å; C134-K147 PolarHBondContact SG-N 3.06Å; C143-K147 CarbonylContact C-O 3.48Å; C143-K147 VanDerWaalsContact CA-O 3.31Å; C143-K147 WeakPolarHBondContact CA-O 3.43Å; T144-K147 PolarHBondContact N-O 2.81Å; T144-K147 PolarHBondContact O-N 3.09Å; T145-K147 VanDerWaalsContact C-N 3.27Å; T145-K147 PolarHBondContact O-N 3.08Å; T145-K147 PolarHBondContact O-NZ 2.69Å; K147-C149 PolarHBondContact O-N 2.95Å |
| 148 | C | 90.8 | Very high | 69.9 | Low | 1 Ų | 1 | 94.7 Ų | 94.7 | 1% | 0.007 | 51% | 0.513 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -80.7 | 108 | 171.5 | -50.5 | 0 | 0 | 0 | 0 | 110.3 | M15 G16 C17 C137 E141 | M15-C148 PolarHBondContact O-N 3.39Å; G16-C148 CarbonylContact C-O 3.49Å; G16-C148 WeakPolarHBondContact CA-O 3.41Å; C17-C148 PolarHBondContact N-O 3.41Å; C17-C148 VanDerWaalsContact SG-C 3.59Å; C17-C148 PolarHBondContact SG-O 2.85Å; C17-C148 VanDerWaalsContact SG-O 3.33Å; C137-C148 WeakPolarHBondContact CA-SG 3Å; C137-C148 HydrophobicContact CB-CB 3.65Å; C137-C148 WeakPolarHBondContact CB-SG 3.36Å; C137-C148 WeakPolarHBondContact SG-CA 3.41Å; C137-C148 WeakPolarHBondContact SG-CB 3.48Å; C137-C148 CovalentContact SG-SG 2.04Å; C137-C148 PolarHBondContact SG-SG 2.99Å; E141-C148 HydrophobicContact CB-CB 4.29Å; E141-C148 VanDerWaalsContact OE2-CB 3.31Å; E141-C148 WeakPolarHBondContact OE2-CB 3.33Å |
| 149 | C | 91 | Very high | 67.7 | Low | 29 Ų | 29 | 100.2 Ų | 100.2 | 20% | 0.196 | 54% | 0.537 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -113.7 | 139.9 | 175.9 | -90.9 | 0 | 0 | 0 | 0 | 108.5 | C17 E141 K142 K147 | C17-C149 HydrophobicContact CB-CB 4.08Å; C17-C149 WeakPolarHBondContact CB-SG 3.38Å; C17-C149 WeakPolarHBondContact SG-CA 3.02Å; C17-C149 WeakPolarHBondContact SG-CB 3.4Å; C17-C149 CovalentContact SG-SG 2.04Å; C17-C149 PolarHBondContact SG-SG 2.85Å; E141-C149 CarbonylContact C-O 3.55Å; E141-C149 VanDerWaalsContact CA-O 3.29Å; E141-C149 WeakPolarHBondContact CA-O 3.03Å; K142-C149 PolarHBondContact N-O 2.86Å; K142-C149 PolarHBondContact O-N 2.78Å; K147-C149 PolarHBondContact O-N 2.95Å |
| 150 | H | 82.4 | Confident | 65.3 | Low | 92 Ų | 92 | 99 Ų | 99 | 43% | 0.426 | 53% | 0.528 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -61 | 144.6 | 164.4 | -76.5 | -48.7 | 0 | 0 | 0 | 110.9 | R95 D140 | R95-H150 PolarHBondContact NE-NE2 2.67Å; R95-H150 VanDerWaalsContact NE-NE2 3.1Å; R95-H150 PolarHBondContact NH1-CE1 3.32Å; R95-H150 VanDerWaalsContact NH1-CE1 3.33Å; R95-H150 PolarHBondContact NH2-CE1 3.02Å; R95-H150 PolarHBondContact NH2-NE2 2.92Å; D140-H150 VanDerWaalsContact CG-CE1 3.49Å; D140-H150 PolarHBondContact O-ND1 3.22Å; D140-H150 IonicContact OD1-CE1 2.79Å; D140-H150 IonicContact OD2-CE1 2.86Å; D140-H150 PolarHBondContact OD2-CE1 3.39Å; D140-H150 IonicContact OD2-ND1 3.31Å |
| 151 | L | 66.8 | Low | 63 | Low | 105 Ų | 105 | 104.5 Ų | 104.5 | 55% | 0.55 | 55% | 0.551 | S | S | . | * | trans | -61.9 | 134.3 | 156 | -73.8 | 173.5 | 0 | 0 | 0 | 108.4 | K142 G153 | K142-L151 HydrophobicContact CD-CD2 3.65Å; K142-L151 HydrophobicContact CD-CG 4.26Å; K142-L151 HydrophobicContact CG-CD1 4.38Å; K142-L151 HydrophobicContact CG-CD2 3.97Å; K142-L151 HydrophobicContact CG-CG 4.07Å; L151-G153 PolarHBondContact O-N 2.83Å | ||
| 152 | G | 55.4 | Low | 60.7 | Low | 77 Ų | 77 | 106.4 Ų | 106.4 | 79% | 0.794 | 58% | 0.579 | S | S | * | * | trans | -60.4 | 102.3 | 179.8 | 0 | 0 | 0 | 0 | 0 | 112 | ||||
| 153 | G | 38.2 | Very low | 58.4 | Low | 68 Ų | 68 | 108.9 Ų | 108.9 | 70% | 0.701 | 60% | 0.599 | S | S | * | * | trans | -51.5 | 139.9 | 131.9 | 0 | 0 | 0 | 0 | 0 | 107.4 | L151 | L151-G153 PolarHBondContact O-N 2.83Š| ||
| 154 | K | 33.5 | Very low | 56.1 | Low | 193 Ų | 193 | 113 Ų | 113 | 84% | 0.839 | 62% | 0.616 | S | S | * | * | trans | -48.1 | 145.7 | -171.5 | -63.6 | 174.2 | -178.1 | 175.2 | 0 | 111 | E156 | K154-E156 PolarHBondContact O-N 3.48Š| ||
| 155 | E | 38.2 | Very low | 54 | Low | 184 Ų | 184 | 119.7 Ų | 119.7 | 86% | 0.86 | 64% | 0.639 | S | S | * | * | trans | -57.2 | 106.4 | 159.3 | -65.2 | 178.7 | 122.7 | 0 | 0 | 106.7 | D157 | E155-D157 PolarHBondContact O-N 3Š| ||
| 156 | E | 36.1 | Very low | 51.9 | Low | 170 Ų | 170 | 125.8 Ų | 125.8 | 79% | 0.794 | 66% | 0.658 | S | S | * | * | trans | -70.7 | 116.2 | 168 | -71.4 | -167.7 | 149.7 | 0 | 0 | 106.6 | K154 H158 | K154-E156 PolarHBondContact O-N 3.48Å; E156-H158 VanDerWaalsContact C-N 3.31Å; E156-H158 PolarHBondContact O-N 2.79Å | ||
| 157 | D | 33.1 | Very low | 49.8 | Very low | 128 Ų | 128 | 132.4 Ų | 132.4 | 68% | 0.684 | 69% | 0.687 | S | S | * | * | trans | -60.2 | 85.8 | -170.5 | -69.1 | -75.6 | 0 | 0 | 0 | 112.6 | E155 N159 K160 | E155-D157 PolarHBondContact O-N 3Å; D157-N159 PolarHBondContact O-N 2.9Å; D157-K160 WeakPolarHBondContact O-CB 3.26Å | ||
| 158 | H | 45.1 | Very low | 47.5 | Very low | 185 Ų | 185 | 139 Ų | 139 | 86% | 0.856 | 72% | 0.722 | S | S | * | * | trans | -70.1 | 3.5 | 161.9 | -86 | -63.5 | 0 | 0 | 0 | 112.6 | E156 K160 | E156-H158 VanDerWaalsContact C-N 3.31Å; E156-H158 PolarHBondContact O-N 2.79Å; H158-K160 PolarHBondContact O-N 2.64Å | ||
| 159 | N | 39.1 | Very low | 45.3 | Very low | 157 Ų | 157 | 146.7 Ų | 146.7 | 84% | 0.84 | 76% | 0.764 | S | S | * | * | trans | -78.4 | 55.4 | 162.7 | -161.9 | 40.9 | 0 | 0 | 0 | 110.5 | D157 | D157-N159 PolarHBondContact O-N 2.9Š| ||
| 160 | K | 32.8 | Very low | 43.2 | Very low | 185 Ų | 185 | 153.1 Ų | 153.1 | 80% | 0.804 | 80% | 0.796 | S | S | * | * | trans | -140.1 | 39.1 | -174.2 | -154.1 | 176.6 | -178.4 | 176.5 | 0 | 114 | D157 H158 | D157-K160 WeakPolarHBondContact O-CB 3.26Å; H158-K160 PolarHBondContact O-N 2.64Å | ||
| 161 | E | 36.8 | Very low | 41.5 | Very low | 197 Ų | 197 | 156.8 Ų | 156.8 | 92% | 0.921 | 82% | 0.819 | S | S | * | * | S | Bend | trans | -134.7 | 107.1 | 160 | -73.4 | -172.4 | 151.9 | 0 | 0 | 108 | ||
| 162 | G | 37.3 | Very low | 40.5 | Very low | 71 Ų | 71 | 158.6 Ų | 158.6 | 73% | 0.732 | 83% | 0.829 | S | S | * | * | S | Bend | trans | 165.1 | -57.2 | 179.7 | 0 | 0 | 0 | 0 | 0 | 114.6 | D164 | G162-D164 PolarHBondContact O-N 2.97Š|
| 163 | D | 38.2 | Very low | 40 | Very low | 175 Ų | 175 | 164.3 Ų | 164.3 | 94% | 0.936 | 83% | 0.832 | S | S | * | * | S | Bend | trans | -81.7 | 51.2 | -175.8 | -84.2 | -53.2 | 0 | 0 | 0 | 113.8 | ||
| 164 | D | 41 | Very low | 40.1 | Very low | 160 Ų | 160 | 169.4 Ų | 169.4 | 86% | 0.856 | 84% | 0.835 | S | S | * | * | trans | -145.4 | 45.7 | 177.1 | -110.1 | -38.5 | 0 | 0 | 0 | 113.2 | G162 | G162-D164 PolarHBondContact O-N 2.97Š| ||
| 165 | K | 42.1 | Very low | 40.4 | Very low | 207 Ų | 207 | 168.1 Ų | 168.1 | 90% | 0.9 | 83% | 0.829 | S | S | * | * | trans | -155.7 | 62.8 | 163.1 | -132.5 | 164.6 | -171.3 | 171.8 | 0 | 115.4 | ||||
| 166 | K | 39.3 | Very low | 40.6 | Very low | 210 Ų | 210 | 165.8 Ų | 165.8 | 91% | 0.913 | 82% | 0.818 | S | S | * | * | trans | -146.4 | 63.5 | 165.6 | -159 | 174.7 | -177.2 | 177 | 0 | 113.5 | ||||
| 167 | K | 38.8 | Very low | 41 | Very low | 177 Ų | 177 | 163.8 Ų | 163.8 | 77% | 0.77 | 81% | 0.813 | S | S | * | * | S | Bend | trans | -146.4 | 146.2 | 166.5 | -101.2 | -175.1 | -179.5 | 179.6 | 0 | 109.5 | ||
| 168 | D | 41.4 | Very low | 41.4 | Very low | 147 Ų | 147 | 163.5 Ų | 163.5 | 79% | 0.786 | 81% | 0.811 | S | S | * | * | trans | 61.7 | 68.1 | 154.2 | -41.5 | -22.6 | 0 | 0 | 0 | 116.1 | ||||
| 169 | D | 44.9 | Very low | 41.3 | Very low | 164 Ų | 164 | 161.3 Ų | 161.3 | 88% | 0.877 | 81% | 0.806 | S | S | * | * | trans | -141.2 | 35.1 | 169.5 | -107.4 | -35.6 | 0 | 0 | 0 | 110.7 | ||||
| 170 | D | 46.5 | Very low | 41.5 | Very low | 164 Ų | 164 | 160.1 Ų | 160.1 | 88% | 0.877 | 80% | 0.797 | S | S | * | * | trans | -132.2 | 57 | -177.2 | -109.2 | -36.7 | 0 | 0 | 0 | 110.9 | ||||
| 171 | D | 47.5 | Very low | 42 | Very low | 169 Ų | 169 | 158.7 Ų | 158.7 | 90% | 0.904 | 79% | 0.791 | S | S | * | * | trans | -171.2 | 105.6 | 155.2 | -106.8 | -28.8 | 0 | 0 | 0 | 111.7 | ||||
| 172 | D | 44.8 | Very low | 42.2 | Very low | 142 Ų | 142 | 158.1 Ų | 158.1 | 76% | 0.759 | 79% | 0.785 | S | S | * | * | 170.1 | 126.8 | 117.4 | -167 | -20 | 0 | 0 | 0 | 109.5 | K174 | D172-K174 PolarHBondContact OD1-N 2.75Š| |||
| 173 | K | 44.6 | Very low | 42.4 | Very low | 198 Ų | 198 | 157.6 Ų | 157.6 | 86% | 0.861 | 78% | 0.78 | S | S | * | * | trans | -156.1 | 59 | 167.7 | -154.5 | 169.7 | -172.2 | 165.1 | 0 | 115.4 | ||||
| 174 | K | 41.4 | Very low | 42.6 | Very low | 175 Ų | 175 | 156 Ų | 156 | 76% | 0.761 | 77% | 0.772 | S | S | * | * | trans | 166.6 | 131.2 | 142.1 | -95.3 | 165.7 | 177 | -172.1 | 0 | 110.6 | D172 | D172-K174 PolarHBondContact OD1-N 2.75Š| ||
| 175 | K | 39.9 | Very low | 42.8 | Very low | 165 Ų | 165 | 155.1 Ų | 155.1 | 72% | 0.717 | 77% | 0.767 | S | S | * | * | 51.4 | 116.5 | 76.3 | -92.5 | -179.2 | 161.9 | -92.5 | 0 | 112.1 | |||||
| 176 | E | 42.2 | Very low | 42.9 | Very low | 136 Ų | 136 | 150.5 Ų | 150.5 | 64% | 0.636 | 76% | 0.756 | S | S | * | * | cis | -133.8 | 173.6 | 3.1 | -88.7 | 97.3 | -178.9 | 0 | 0 | 107.8 | ||||
| 177 | D | 44.8 | Very low | 43 | Very low | 127 Ų | 127 | 148.9 Ų | 148.9 | 68% | 0.679 | 75% | 0.749 | S | S | * | * | cis | -161.9 | 166.4 | 31 | -154.7 | 25.4 | 0 | 0 | 0 | 115.4 | ||||
| 178 | N | 41.9 | Very low | 43 | Very low | 122 Ų | 122 | 149.2 Ų | 149.2 | 65% | 0.652 | 75% | 0.75 | S | S | * | * | trans | 7.7 | 137 | 158.9 | -61.7 | -39.8 | 0 | 0 | 0 | 124.6 | ||||
| 179 | D | 41.7 | Very low | 43 | Very low | 140 Ų | 140 | 149.6 Ų | 149.6 | 75% | 0.749 | 75% | 0.745 | S | S | * | * | trans | 48.2 | 144 | 139.2 | -90 | -67.1 | 0 | 0 | 0 | 122.3 | ||||
| 180 | M | 43.1 | Very low | 42.9 | Very low | 132 Ų | 132 | 146.3 Ų | 146.3 | 65% | 0.65 | 73% | 0.727 | S | S | * | * | cis | -164.9 | 151.5 | 34.5 | -137.4 | -166.9 | -147.9 | 0 | 0 | 114.6 | ||||
| 181 | K | 43.3 | Very low | 42.7 | Very low | 155 Ų | 155 | 144.7 Ų | 144.7 | 67% | 0.674 | 72% | 0.718 | S | S | * | * | trans | 56.4 | 122.3 | 147.6 | -80.6 | 171.4 | -170.2 | 154.2 | 0 | 123.7 | ||||
| 182 | K | 41.9 | Very low | 42.3 | Very low | 184 Ų | 184 | 143 Ų | 143 | 80% | 0.8 | 71% | 0.705 | S | S | * | * | 60.6 | 143.2 | 128.5 | -65.6 | -170.5 | 167.8 | -146.5 | 0 | 120.9 | |||||
| 183 | G | 40.6 | Very low | 42 | Very low | 61 Ų | 61 | 144 Ų | 144 | 63% | 0.629 | 70% | 0.703 | S | S | * | * | cis | 162.6 | 175.1 | -4.2 | 0 | 0 | 0 | 0 | 0 | 113.3 | ||||
| 184 | D | 43.8 | Very low | 41.7 | Very low | 142 Ų | 142 | 142.8 Ų | 142.8 | 76% | 0.759 | 70% | 0.697 | S | S | * | * | trans | 69.6 | 137.4 | 153 | -44.4 | -19.8 | 0 | 0 | 0 | 117.4 | ||||
| 185 | D | 43.6 | Very low | 41.7 | Very low | 141 Ų | 141 | 141.7 Ų | 141.7 | 75% | 0.754 | 69% | 0.693 | S | S | * | * | cis | -169.6 | 164.7 | -15 | -152.1 | -6.5 | 0 | 0 | 0 | 112.5 | ||||
| 186 | V | 45 | Very low | 41.9 | Very low | 110 Ų | 110 | 139.2 Ų | 139.2 | 67% | 0.667 | 69% | 0.687 | S | S | * | * | trans | 58.4 | 144.8 | 144.6 | 147.1 | 0 | 0 | 0 | 0 | 121.3 | ||||
| 187 | K | 40.8 | Very low | 41.8 | Very low | 175 Ų | 175 | 139.5 Ų | 139.5 | 76% | 0.761 | 69% | 0.693 | S | S | * | * | cis | -153.7 | 150.1 | -2.2 | -109.5 | 166.9 | -172.7 | 162.8 | 0 | 108 | ||||
| 188 | K | 40.2 | Very low | 41.6 | Very low | 184 Ų | 184 | 141.3 Ų | 141.3 | 80% | 0.8 | 70% | 0.703 | S | S | * | * | 37.8 | 141.4 | 90.9 | -67.8 | 178.4 | 174.6 | 175.9 | 0 | 115.2 | |||||
| 189 | K | 41.1 | Very low | 41.4 | Very low | 156 Ų | 156 | 137.9 Ų | 137.9 | 68% | 0.678 | 70% | 0.696 | S | S | * | * | cis | -162.1 | -173.6 | 3.8 | -125 | 170 | 153.6 | -79.7 | 0 | 105.7 | ||||
| 190 | D | 42.5 | Very low | 41.4 | Very low | 94 Ų | 94 | 140.8 Ų | 140.8 | 50% | 0.503 | 70% | 0.702 | S | S | . | * | cis | -164 | -179.9 | 12.9 | -130.9 | -23.6 | 0 | 0 | 0 | 114.2 | ||||
| 191 | D | 42 | Very low | 41.2 | Very low | 130 Ų | 130 | 142.7 Ų | 142.7 | 70% | 0.695 | 71% | 0.707 | S | S | * | * | trans | 24.3 | 152.1 | 139.4 | -63.7 | -24.2 | 0 | 0 | 0 | 122.5 | ||||
| 192 | E | 39.2 | Very low | 41 | Very low | 133 Ų | 133 | 143.1 Ų | 143.1 | 62% | 0.621 | 71% | 0.709 | S | S | * | * | cis | -167.7 | 174.5 | -5.4 | -132.9 | -150.4 | 133.4 | 0 | 0 | 111.6 | ||||
| 193 | K | 38.4 | Very low | 41 | Very low | 164 Ų | 164 | 139.9 Ų | 139.9 | 71% | 0.713 | 70% | 0.7 | S | S | * | * | trans | 67.1 | 161.3 | 157.4 | -71.5 | -179.6 | -177.2 | 72.7 | 0 | 120.8 | ||||
| 194 | K | 38.4 | Very low | 41.1 | Very low | 172 Ų | 172 | 144 Ų | 144 | 75% | 0.748 | 71% | 0.708 | S | S | * | * | cis | -177.5 | 161.7 | -39.4 | -148.6 | 166.7 | -174.3 | 166 | 0 | 110.5 | ||||
| 195 | K | 40.7 | Very low | 41 | Very low | 152 Ų | 152 | 142.6 Ų | 142.6 | 66% | 0.661 | 70% | 0.7 | S | S | * | * | trans | 84 | 130.1 | 162 | -60.1 | -163.3 | 134.8 | -71.8 | 0 | 117.7 | ||||
| 196 | D | 43.9 | Very low | 40.8 | Very low | 113 Ų | 113 | 143.4 Ų | 143.4 | 60% | 0.604 | 70% | 0.697 | S | S | * | * | 78.8 | 129.3 | 55.2 | -44.6 | -15.7 | 0 | 0 | 0 | 110.3 | |||||
| 197 | D | 41.4 | Very low | 40.4 | Very low | 143 Ų | 143 | 146.6 Ų | 146.6 | 77% | 0.765 | 70% | 0.702 | S | S | * | * | cis | -149 | 139.9 | 12.8 | -69.3 | -70.8 | 0 | 0 | 0 | 110.9 | ||||
| 198 | D | 40.2 | Very low | 40.4 | Very low | 165 Ų | 165 | 145.6 Ų | 145.6 | 88% | 0.882 | 70% | 0.698 | S | S | * | * | 84 | 148.2 | 99.9 | -168.1 | 33.9 | 0 | 0 | 0 | 119.5 | |||||
| 199 | G | 38.3 | Very low | 40.5 | Very low | 49 Ų | 49 | 141.5 Ų | 141.5 | 51% | 0.505 | 69% | 0.685 | S | S | . | * | trans | 128.7 | 104.2 | 147.9 | 0 | 0 | 0 | 0 | 0 | 122.7 | ||||
| 200 | K | 40.7 | Very low | 40.7 | Very low | 202 Ų | 202 | 140.9 Ų | 140.9 | 88% | 0.878 | 69% | 0.688 | S | S | * | * | trans | 62.6 | 159.1 | 135.3 | -70.3 | 168.7 | -177.4 | 149.1 | 0 | 121.2 | ||||
| 201 | K | 38.8 | Very low | 40.8 | Very low | 172 Ų | 172 | 142.9 Ų | 142.9 | 75% | 0.748 | 70% | 0.699 | S | S | * | * | cis | -176.4 | 164.6 | -22.8 | -175.1 | 173.9 | 179.5 | 177.2 | 0 | 108.6 | ||||
| 202 | K | 40.5 | Very low | 40.9 | Very low | 164 Ų | 164 | 141.1 Ų | 141.1 | 71% | 0.713 | 69% | 0.69 | S | S | * | * | trans | 102.1 | 128.9 | 162 | -58.2 | -154.1 | 160.2 | -154.5 | 0 | 116.8 | ||||
| 203 | D | 41.9 | Very low | 41.1 | Very low | 115 Ų | 115 | 141.6 Ų | 141.6 | 62% | 0.615 | 69% | 0.69 | S | S | * | * | 72.2 | 134.2 | 71.7 | -33.6 | -28.1 | 0 | 0 | 0 | 111 | |||||
| 204 | D | 41.7 | Very low | 41.3 | Very low | 149 Ų | 149 | 141.3 Ų | 141.3 | 80% | 0.797 | 69% | 0.689 | S | S | * | * | cis | -165.5 | 162.9 | 2.6 | -136.7 | -26.6 | 0 | 0 | 0 | 113.8 | ||||
| 205 | D | 42 | Very low | 41.4 | Very low | 111 Ų | 111 | 142.8 Ų | 142.8 | 59% | 0.594 | 69% | 0.689 | S | S | * | * | trans | 64.5 | 149.8 | 143.1 | -140.4 | -2.7 | 0 | 0 | 0 | 126.3 | ||||
| 206 | K | 40.2 | Very low | 41.5 | Very low | 159 Ų | 159 | 141.7 Ų | 141.7 | 69% | 0.691 | 69% | 0.691 | S | S | * | * | trans | 47.4 | 129.9 | 161.6 | -79.6 | 150.7 | -170 | 73.3 | 0 | 122.4 | ||||
| 207 | K | 36.7 | Very low | 41.4 | Very low | 177 Ų | 177 | 141.8 Ų | 141.8 | 77% | 0.77 | 69% | 0.691 | S | S | * | * | cis | 105.8 | 144.8 | 36.5 | -172.9 | -171 | -177 | 176.5 | 0 | 111.6 | ||||
| 208 | K | 39.5 | Very low | 41.4 | Very low | 154 Ų | 154 | 142.8 Ų | 142.8 | 67% | 0.67 | 69% | 0.689 | S | S | * | * | trans | 82.2 | 149 | 174.3 | -60.2 | -159.7 | 141.3 | -69.7 | 0 | 115.4 | ||||
| 209 | D | 43.2 | Very low | 41.3 | Very low | 98 Ų | 98 | 142.3 Ų | 142.3 | 52% | 0.524 | 68% | 0.679 | S | S | . | * | cis | -164 | 153.2 | -14 | -93.9 | -11.1 | 0 | 0 | 0 | 107.4 | ||||
| 210 | D | 45.3 | Very low | 41.3 | Very low | 142 Ų | 142 | 144.8 Ų | 144.8 | 76% | 0.759 | 68% | 0.681 | S | S | * | * | trans | 49.2 | 166.2 | 148.4 | -44.4 | -26.6 | 0 | 0 | 0 | 120 | ||||
| 211 | D | 44.1 | Very low | 41.2 | Very low | 137 Ų | 137 | 143.4 Ų | 143.4 | 73% | 0.733 | 67% | 0.674 | S | S | * | * | cis | -151.6 | -172.8 | -3.4 | -151.8 | -19.1 | 0 | 0 | 0 | 109.8 | ||||
| 212 | D | 43.8 | Very low | 41.4 | Very low | 92 Ų | 92 | 142.3 Ų | 142.3 | 49% | 0.492 | 68% | 0.677 | S | S | . | * | trans | 99.4 | 104 | 139.2 | -89.5 | 17.7 | 0 | 0 | 0 | 123.6 | ||||
| 213 | K | 43.7 | Very low | 41.3 | Very low | 144 Ų | 144 | 141.4 Ų | 141.4 | 63% | 0.626 | 68% | 0.68 | S | S | * | * | 64.5 | 135.1 | 114.6 | -71.2 | -175.2 | -166.3 | 90.9 | 0 | 118.1 | |||||
| 214 | K | 41.9 | Very low | 41.3 | Very low | 158 Ų | 158 | 145.6 Ų | 145.6 | 69% | 0.687 | 69% | 0.692 | S | S | * | * | cis | -178.6 | 170 | 2.1 | -136.1 | 172.7 | -167.4 | 175 | 0 | 111.5 | ||||
| 215 | R | 41.5 | Very low | 41.1 | Very low | 203 Ų | 203 | 146.6 Ų | 146.6 | 77% | 0.766 | 69% | 0.69 | S | S | * | * | trans | 72 | 154.7 | 154.8 | -66.1 | -175.7 | 162.1 | 144.5 | -4.2 | 118.7 | ||||
| 216 | D | 42.4 | Very low | 41.1 | Very low | 128 Ų | 128 | 148.7 Ų | 148.7 | 68% | 0.684 | 70% | 0.701 | S | S | * | * | cis | -157.8 | 152.9 | -18.6 | -101.7 | -18.5 | 0 | 0 | 0 | 111.4 | ||||
| 217 | D | 41.6 | Very low | 41 | Very low | 115 Ų | 115 | 149.4 Ų | 149.4 | 62% | 0.615 | 70% | 0.704 | S | S | * | * | trans | 46.8 | 130.5 | 148 | -93.4 | -12.2 | 0 | 0 | 0 | 126.1 | ||||
| 218 | K | 41.5 | Very low | 41.2 | Very low | 165 Ų | 165 | 148 Ų | 148 | 72% | 0.717 | 71% | 0.705 | S | S | * | * | trans | 56.5 | 155.2 | 130.2 | -66.6 | 177.1 | -175 | 78.5 | 0 | 121.4 | ||||
| 219 | K | 37.2 | Very low | 41.3 | Very low | 154 Ų | 154 | 147.5 Ų | 147.5 | 67% | 0.67 | 71% | 0.71 | S | S | * | * | cis | -175.6 | 158.1 | -21.6 | -176 | -177 | 170.2 | -71.6 | 0 | 108.1 | ||||
| 220 | D | 40 | Very low | 41.2 | Very low | 102 Ų | 102 | 152.2 Ų | 152.2 | 55% | 0.545 | 73% | 0.725 | S | S | . | * | trans | 72.8 | 126.7 | 167.4 | -62.5 | -51.9 | 0 | 0 | 0 | 119.3 | ||||
| 221 | K | 38.5 | Very low | 40.9 | Very low | 172 Ų | 172 | 153.4 Ų | 153.4 | 75% | 0.748 | 72% | 0.724 | S | S | * | * | 47.2 | 144.2 | 128.2 | -54.2 | 179.8 | -169.2 | 173.9 | 0 | 120.3 | |||||
| 222 | D | 41.5 | Very low | 40.9 | Very low | 149 Ų | 149 | 151.6 Ų | 151.6 | 80% | 0.797 | 71% | 0.714 | S | S | * | * | cis | -156.7 | 176.6 | 33.2 | -108 | -42 | 0 | 0 | 0 | 112.9 | ||||
| 223 | D | 38.9 | Very low | 40.8 | Very low | 145 Ų | 145 | 154.2 Ų | 154.2 | 78% | 0.775 | 72% | 0.721 | S | S | * | * | trans | -72.6 | 128.8 | 179.1 | -74.1 | -59.5 | 0 | 0 | 0 | 114.8 | ||||
| 224 | K | 41.1 | Very low | 40.7 | Very low | 203 Ų | 203 | 152.4 Ų | 152.4 | 88% | 0.883 | 72% | 0.718 | S | S | * | * | trans | -164 | 102.9 | 145.4 | -115.2 | 165.5 | -171.7 | 174.2 | 0 | 116.6 | ||||
| 225 | K | 38.3 | Very low | 40.8 | Very low | 171 Ų | 171 | 150.4 Ų | 150.4 | 74% | 0.743 | 72% | 0.715 | S | S | * | * | 4.2 | 131.6 | 128.8 | 173.8 | -170.5 | 175.8 | -170.8 | 0 | 118 | |||||
| 226 | D | 42.1 | Very low | 40.9 | Very low | 155 Ų | 155 | 149.2 Ų | 149.2 | 83% | 0.829 | 72% | 0.716 | S | S | * | * | -156.3 | -179.4 | 129.6 | -99 | -30.3 | 0 | 0 | 0 | 112.3 | |||||
| 227 | K | 38.3 | Very low | 40.8 | Very low | 173 Ų | 173 | 150.9 Ų | 150.9 | 75% | 0.752 | 72% | 0.717 | S | S | * | * | trans | -121.7 | 170.9 | -170.7 | -62.2 | 174.8 | 176.8 | -179.6 | 0 | 111.7 | ||||
| 228 | D | 41.2 | Very low | 40.9 | Very low | 148 Ų | 148 | 149.6 Ų | 149.6 | 79% | 0.791 | 71% | 0.71 | S | S | * | * | 176.3 | 172.8 | 111.1 | -90.6 | -7.5 | 0 | 0 | 0 | 115.2 | |||||
| 229 | D | 42 | Very low | 40.8 | Very low | 143 Ų | 143 | 146.4 Ų | 146.4 | 77% | 0.765 | 70% | 0.696 | S | S | * | * | trans | -85.5 | 160.9 | -158 | -56.1 | -56.4 | 0 | 0 | 0 | 117.8 | ||||
| 230 | K | 40.6 | Very low | 41.1 | Very low | 197 Ų | 197 | 144.6 Ų | 144.6 | 86% | 0.857 | 69% | 0.694 | S | S | * | * | 180 | 126.2 | 111.4 | -96.7 | 160.5 | -176.1 | 169.9 | 0 | 116.8 | |||||
| 231 | K | 39.6 | Very low | 41.3 | Very low | 168 Ų | 168 | 144.7 Ų | 144.7 | 73% | 0.73 | 69% | 0.694 | S | S | * | * | 32.7 | 155.4 | 115.3 | -82.5 | -168.2 | 148.4 | -144 | 0 | 122.1 | |||||
| 232 | D | 43.3 | Very low | 41.6 | Very low | 99 Ų | 99 | 144 Ų | 144 | 53% | 0.529 | 69% | 0.691 | S | S | . | * | cis | -165.7 | 143.8 | 10 | -129.6 | -2.8 | 0 | 0 | 0 | 114.9 | ||||
| 233 | K | 41.1 | Very low | 41.6 | Very low | 147 Ų | 147 | 145 Ų | 145 | 64% | 0.639 | 69% | 0.688 | S | S | * | * | trans | 66 | 176.6 | 132.5 | -88.9 | 164.7 | 134.8 | -78.8 | 0 | 119.7 | ||||
| 234 | D | 42.7 | Very low | 41.7 | Very low | 105 Ų | 105 | 143.6 Ų | 143.6 | 56% | 0.561 | 68% | 0.681 | S | S | * | * | cis | -150.4 | 152.2 | 1.9 | -118.7 | -26.9 | 0 | 0 | 0 | 115.8 | ||||
| 235 | D | 43 | Very low | 41.6 | Very low | 117 Ų | 117 | 142 Ų | 142 | 63% | 0.626 | 67% | 0.674 | S | S | * | * | trans | 61.1 | 161.5 | 144.8 | -83.4 | 3.2 | 0 | 0 | 0 | 126 | ||||
| 236 | K | 43.6 | Very low | 41.8 | Very low | 178 Ų | 178 | 140.3 Ų | 140.3 | 77% | 0.774 | 67% | 0.673 | S | S | * | * | cis | -145.2 | -102.9 | 20.2 | -137.8 | 161.8 | -157.8 | 75.4 | 0 | 120.1 | ||||
| 237 | K | 42 | Very low | 41.9 | Very low | 162 Ų | 162 | 138.2 Ų | 138.2 | 70% | 0.704 | 66% | 0.662 | S | S | * | * | trans | -137.6 | -165.8 | -153.6 | -129.3 | 163.4 | 158.5 | -78.6 | 0 | 113.4 | ||||
| 238 | D | 42.3 | Very low | 42.2 | Very low | 88 Ų | 88 | 137.5 Ų | 137.5 | 47% | 0.471 | 66% | 0.659 | S | S | . | * | cis | -158.3 | -175 | 8 | -136.1 | -36.8 | 0 | 0 | 0 | 115.3 | ||||
| 239 | K | 40.7 | Very low | 42 | Very low | 99 Ų | 99 | 138.1 Ų | 138.1 | 43% | 0.43 | 65% | 0.654 | S | S | . | * | trans | -115.2 | -160.9 | -160.6 | -37 | -169.6 | -162.9 | -168.3 | 0 | 119.7 | K416 D417 | K239-K416 WeakPolarHBondContact CD-O 3.4Å; K239-K416 WeakPolarHBondContact CE-O 3.48Å; K239-K416 PolarHBondContact NZ-O 2.95Å; K239-D417 WeakPolarHBondContact CE-O 3.21Å; K239-D417 PolarHBondContact NZ-O 3.26Å | ||
| 240 | D | 42.9 | Very low | 42.1 | Very low | 116 Ų | 116 | 136.2 Ų | 136.2 | 62% | 0.62 | 64% | 0.644 | S | S | * | * | cis | -163.5 | 177 | -1.9 | -142.2 | -13.8 | 0 | 0 | 0 | 115.6 | ||||
| 241 | D | 43.7 | Very low | 42.1 | Very low | 104 Ų | 104 | 134.4 Ų | 134.4 | 56% | 0.556 | 64% | 0.637 | S | S | * | * | trans | 102.1 | 115 | 136.3 | -110.9 | 12.9 | 0 | 0 | 0 | 130.3 | ||||
| 242 | K | 44.9 | Very low | 42.1 | Very low | 156 Ų | 156 | 132.3 Ų | 132.3 | 68% | 0.678 | 63% | 0.633 | S | S | * | * | 72.7 | 140.4 | 127.3 | -91.2 | 179.4 | -157.3 | 77.6 | 0 | 130.1 | |||||
| 243 | K | 41.9 | Very low | 42.1 | Very low | 170 Ų | 170 | 133.1 Ų | 133.1 | 74% | 0.739 | 64% | 0.637 | S | S | * | * | trans | 76.6 | 151 | 145.8 | -81 | -179.9 | 157.9 | -108.4 | 0 | 120.3 | ||||
| 244 | D | 40.9 | Very low | 42.3 | Very low | 116 Ų | 116 | 133.5 Ų | 133.5 | 62% | 0.62 | 64% | 0.639 | S | S | * | * | cis | -148.4 | -170.5 | -1.6 | -127.6 | -23.3 | 0 | 0 | 0 | 113 | ||||
| 245 | K | 39.2 | Very low | 42.1 | Very low | 170 Ų | 170 | 136.5 Ų | 136.5 | 74% | 0.739 | 65% | 0.647 | S | S | * | * | trans | -88.6 | -177.6 | -175 | -46.2 | 175.1 | -171 | 167 | 0 | 113.4 | ||||
| 246 | D | 42.5 | Very low | 42.1 | Very low | 135 Ų | 135 | 135.3 Ų | 135.3 | 72% | 0.722 | 64% | 0.641 | S | S | * | * | cis | -170.6 | 168.2 | 43.6 | -111.5 | -38.8 | 0 | 0 | 0 | 115.1 | ||||
| 247 | D | 43.4 | Very low | 42 | Very low | 111 Ų | 111 | 134.8 Ų | 134.8 | 59% | 0.594 | 64% | 0.639 | S | S | * | * | trans | 65.1 | 126.3 | 148.5 | -99.4 | -1.7 | 0 | 0 | 0 | 126.4 | ||||
| 248 | K | 44.5 | Very low | 41.8 | Very low | 159 Ų | 159 | 134.1 Ų | 134.1 | 69% | 0.691 | 64% | 0.643 | S | S | * | * | trans | 59.9 | 149.5 | 132.6 | -68.6 | 175.6 | -176 | 79.6 | 0 | 119.6 | ||||
| 249 | K | 37.3 | Very low | 41.7 | Very low | 160 Ų | 160 | 135.5 Ų | 135.5 | 70% | 0.696 | 65% | 0.65 | S | S | * | * | cis | -159.1 | 166.8 | 8.9 | -136.3 | -176.8 | 172.6 | -119.9 | 0 | 110.4 | ||||
| 250 | D | 44.4 | Very low | 41.5 | Very low | 104 Ų | 104 | 139.9 Ų | 139.9 | 56% | 0.556 | 66% | 0.664 | S | S | * | * | trans | 33.6 | 142.1 | 140.7 | -67.2 | -7.9 | 0 | 0 | 0 | 122.5 | ||||
| 251 | K | 39.6 | Very low | 41.1 | Very low | 159 Ų | 159 | 142.1 Ų | 142.1 | 69% | 0.691 | 67% | 0.668 | S | S | * | * | cis | -177 | 163.8 | -17.3 | -126.2 | 173.5 | 172.5 | -176.9 | 0 | 111 | ||||
| 252 | D | 40.5 | Very low | 40.7 | Very low | 123 Ų | 123 | 142 Ų | 142 | 66% | 0.658 | 67% | 0.668 | S | S | * | * | trans | 62.1 | 148.5 | 147.4 | -58.7 | -25.4 | 0 | 0 | 0 | 122.9 | ||||
| 253 | D | 43.2 | Very low | 40.5 | Very low | 116 Ų | 116 | 143.4 Ų | 143.4 | 62% | 0.62 | 67% | 0.674 | S | S | * | * | trans | 86.8 | 93.4 | 144.8 | -82.5 | 7.2 | 0 | 0 | 0 | 124.4 | ||||
| 254 | K | 44.6 | Very low | 40.5 | Very low | 156 Ų | 156 | 142.4 Ų | 142.4 | 68% | 0.678 | 68% | 0.677 | S | S | * | * | 91.4 | 121.8 | 111 | -80.1 | 178.4 | -178.6 | 78.9 | 0 | 120.9 | |||||
| 255 | K | 39.4 | Very low | 40.1 | Very low | 168 Ų | 168 | 141 Ų | 141 | 73% | 0.73 | 69% | 0.689 | S | S | * | * | 93.2 | 116.6 | 127.7 | -82.7 | -178.3 | 150 | -82.4 | 0 | 120.8 | |||||
| 256 | D | 43.5 | Very low | 40.1 | Very low | 92 Ų | 92 | 141.5 Ų | 141.5 | 49% | 0.492 | 69% | 0.691 | S | S | . | * | 68.3 | 106.1 | 127.4 | -67.5 | -41.1 | 0 | 0 | 0 | 120.6 | |||||
| 257 | K | 41.3 | Very low | 40 | Very low | 166 Ų | 166 | 145.2 Ų | 145.2 | 72% | 0.722 | 70% | 0.701 | S | S | * | * | 64.9 | 125 | 119.6 | -65 | 166.4 | -174.8 | 166.1 | 0 | 119.6 | |||||
| 258 | D | 36.5 | Very low | 39.8 | Very low | 149 Ų | 149 | 147.6 Ų | 147.6 | 80% | 0.797 | 71% | 0.708 | S | S | * | * | 20.3 | 114.5 | 114.6 | -40.9 | -53.2 | 0 | 0 | 0 | 116.3 | |||||
| 259 | D | 39.9 | Very low | 39.7 | Very low | 117 Ų | 117 | 146.5 Ų | 146.5 | 63% | 0.626 | 70% | 0.703 | S | S | * | * | -167.3 | 165.3 | 87.3 | -137.2 | -25.6 | 0 | 0 | 0 | 113.9 | |||||
| 260 | R | 37.5 | Very low | 39.8 | Very low | 191 Ų | 191 | 144.5 Ų | 144.5 | 72% | 0.721 | 70% | 0.697 | S | S | * | * | trans | 53.5 | 113.5 | 147.5 | -77.1 | 158.3 | -142.6 | -160.3 | 12.9 | 122.4 | ||||
| 261 | K | 34.8 | Very low | 39.5 | Very low | 162 Ų | 162 | 144.5 Ų | 144.5 | 70% | 0.704 | 70% | 0.697 | S | S | * | * | 95.5 | 140.1 | 109.8 | -82.7 | 178.2 | 154.4 | -103.5 | 0 | 122.5 | |||||
| 262 | D | 34.9 | Very low | 39.6 | Very low | 102 Ų | 102 | 145 Ų | 145 | 55% | 0.545 | 70% | 0.699 | S | S | . | * | trans | 46.8 | 108.2 | 135.9 | -44.3 | -15.6 | 0 | 0 | 0 | 117.1 | ||||
| 263 | K | 40 | Very low | 39.6 | Very low | 185 Ų | 185 | 146.2 Ų | 146.2 | 80% | 0.804 | 70% | 0.702 | S | S | * | * | -168.4 | 165.3 | 67 | -106.2 | 121.6 | -173.5 | 172.2 | 0 | 116 | |||||
| 264 | D | 42.1 | Very low | 39.5 | Very low | 150 Ų | 150 | 145.9 Ų | 145.9 | 80% | 0.802 | 70% | 0.701 | S | S | * | * | trans | -52 | 142.2 | 173.2 | -52.8 | -94 | 0 | 0 | 0 | 115.1 | K266 | D264-K266 PolarHBondContact O-N 3.36Š| ||
| 265 | G | 33.5 | Very low | 39.4 | Very low | 85 Ų | 85 | 146.1 Ų | 146.1 | 88% | 0.876 | 70% | 0.702 | S | S | * | * | trans | -76.3 | 119.8 | 168.8 | 0 | 0 | 0 | 0 | 0 | 112 | ||||
| 266 | K | 39.4 | Very low | 39.6 | Very low | 182 Ų | 182 | 144.9 Ų | 144.9 | 79% | 0.791 | 70% | 0.703 | S | S | * | * | trans | -135.9 | 65.6 | 168.5 | -157.8 | 171.6 | -173.6 | 177.5 | 0 | 112.7 | D264 H268 | D264-K266 PolarHBondContact O-N 3.36Å; K266-H268 PolarHBondContact O-N 2.97Å; K266-H268 VanDerWaalsContact O-N 3.11Å | ||
| 267 | K | 39.3 | Very low | 39.6 | Very low | 212 Ų | 212 | 146 Ų | 146 | 92% | 0.922 | 71% | 0.709 | S | S | * | * | trans | -83.4 | 79.2 | 175.4 | -161.3 | 168.4 | -171.2 | 172.5 | 0 | 110.7 | ||||
| 268 | H | 40.5 | Very low | 39.6 | Very low | 161 Ų | 161 | 145 Ų | 145 | 75% | 0.745 | 70% | 0.704 | S | S | * | * | trans | -67.6 | 144.9 | 171.4 | -120.6 | -93.7 | 0 | 0 | 0 | 110.7 | K266 | K266-H268 PolarHBondContact O-N 2.97Å; K266-H268 VanDerWaalsContact O-N 3.11Å | ||
| 269 | K | 40.7 | Very low | 39.8 | Very low | 137 Ų | 137 | 144.6 Ų | 144.6 | 60% | 0.596 | 70% | 0.698 | S | S | * | * | trans | -99.3 | 146.5 | 163.3 | -87.3 | -175.2 | 153.1 | -73.6 | 0 | 109.9 | ||||
| 270 | E | 39.4 | Very low | 39.8 | Very low | 118 Ų | 118 | 147.8 Ų | 147.8 | 55% | 0.551 | 71% | 0.706 | S | S | * | * | trans | 29.4 | 124.6 | 136.9 | -59.8 | 124.1 | -142 | 0 | 0 | 116.7 | K503 | E270-K503 PolarHBondContact O-NZ 2.99Š| ||
| 271 | D | 38.2 | Very low | 39.8 | Very low | 104 Ų | 104 | 142.2 Ų | 142.2 | 56% | 0.556 | 71% | 0.708 | S | S | * | * | cis | -160 | 163.2 | 43.2 | -66.6 | -81.6 | 0 | 0 | 0 | 111.9 | K503 | D271-K503 IonicContact OD2-NZ 3.36Å; D271-K503 PolarHBondContact OD2-NZ 3.41Å | ||
| 272 | K | 42.1 | Very low | 40 | Very low | 170 Ų | 170 | 142.2 Ų | 142.2 | 74% | 0.739 | 72% | 0.715 | S | S | * | * | trans | 29.1 | 140.4 | 131.7 | -59.4 | 173.2 | -179.6 | 174 | 0 | 119.8 | ||||
| 273 | M | 40.4 | Very low | 40.2 | Very low | 148 Ų | 148 | 143.3 Ų | 143.3 | 73% | 0.729 | 72% | 0.721 | S | S | * | * | cis | -165.1 | 157.3 | 6.1 | -118.5 | 157.9 | 159.8 | 0 | 0 | 111.5 | ||||
| 274 | D | 41.3 | Very low | 40.1 | Very low | 109 Ų | 109 | 142 Ų | 142 | 58% | 0.583 | 72% | 0.716 | S | S | * | * | trans | 69 | 126 | 144.1 | -80.5 | 35 | 0 | 0 | 0 | 124.2 | ||||
| 275 | K | 43.4 | Very low | 39.9 | Very low | 161 Ų | 161 | 143.7 Ų | 143.7 | 70% | 0.7 | 72% | 0.716 | S | S | * | * | trans | 70.4 | 148.8 | 147 | -60.3 | -176.5 | 179.5 | 78.1 | 0 | 117.1 | ||||
| 276 | D | 42.6 | Very low | 40 | Very low | 141 Ų | 141 | 146.7 Ų | 146.7 | 75% | 0.754 | 71% | 0.705 | S | S | * | * | cis | 165.6 | 151.6 | -9 | -90.1 | -17.6 | 0 | 0 | 0 | 101.4 | ||||
| 277 | D | 43.2 | Very low | 40.1 | Very low | 116 Ų | 116 | 143.2 Ų | 143.2 | 62% | 0.62 | 70% | 0.695 | S | S | * | * | cis | -164.5 | 170.1 | -8.1 | 173 | 26.9 | 0 | 0 | 0 | 107 | ||||
| 278 | K | 41.4 | Very low | 40 | Very low | 145 Ų | 145 | 139.6 Ų | 139.6 | 63% | 0.63 | 69% | 0.686 | S | S | * | * | trans | 52.4 | 106.8 | 160.7 | -87.1 | 162.7 | -161.5 | 68.4 | 0 | 122.6 | ||||
| 279 | Q | 41.7 | Very low | 40 | Very low | 140 Ų | 140 | 139 Ų | 139 | 65% | 0.654 | 69% | 0.688 | S | S | * | * | 70 | 124.6 | 109.8 | -76.2 | -171.7 | -9 | 0 | 0 | 123 | |||||
| 280 | K | 39.5 | Very low | 39.8 | Very low | 185 Ų | 185 | 137.8 Ų | 137.8 | 80% | 0.804 | 69% | 0.688 | S | S | * | * | trans | 70.3 | 145.8 | 131.5 | -67 | 172.7 | 177.6 | 176.4 | 0 | 120.5 | ||||
| 281 | G | 38 | Very low | 39.7 | Very low | 73 Ų | 73 | 139.6 Ų | 139.6 | 75% | 0.753 | 69% | 0.694 | S | S | * | * | trans | 135.7 | 94.9 | 137.4 | 0 | 0 | 0 | 0 | 0 | 113.9 | ||||
| 282 | D | 39 | Very low | 39.6 | Very low | 162 Ų | 162 | 145 Ų | 145 | 87% | 0.866 | 71% | 0.707 | S | S | * | * | trans | -74.8 | 157.7 | 178.7 | -61.3 | -84.6 | 0 | 0 | 0 | 114 | ||||
| 283 | D | 39.2 | Very low | 39.5 | Very low | 125 Ų | 125 | 146.3 Ų | 146.3 | 67% | 0.668 | 71% | 0.712 | S | S | * | * | trans | 73.9 | 94.2 | 147.8 | -103.5 | 6.5 | 0 | 0 | 0 | 122 | ||||
| 284 | K | 37.3 | Very low | 39.4 | Very low | 159 Ų | 159 | 145.7 Ų | 145.7 | 69% | 0.691 | 71% | 0.712 | S | S | * | * | 64 | 100.8 | 106.4 | -174.1 | -147.3 | -80.9 | 85.9 | 0 | 117.2 | |||||
| 285 | K | 37.6 | Very low | 39.4 | Very low | 185 Ų | 185 | 147 Ų | 147 | 80% | 0.804 | 72% | 0.719 | S | S | * | * | -161.4 | 133.5 | 129.2 | -115 | 176.1 | -176.6 | 174.9 | 0 | 113.8 | |||||
| 286 | K | 36.2 | Very low | 39.3 | Very low | 147 Ų | 147 | 147.3 Ų | 147.3 | 64% | 0.639 | 72% | 0.723 | S | S | * | * | 47.5 | 143.5 | 125.1 | -94.4 | -177.9 | 126.3 | -69.5 | 0 | 121.3 | |||||
| 287 | D | 40.4 | Very low | 39.2 | Very low | 110 Ų | 110 | 145.6 Ų | 145.6 | 59% | 0.588 | 71% | 0.714 | S | S | * | * | trans | 68 | 147.8 | 151.9 | -46.1 | -14.8 | 0 | 0 | 0 | 114.4 | ||||
| 288 | D | 38.8 | Very low | 39.1 | Very low | 136 Ų | 136 | 147.6 Ų | 147.6 | 73% | 0.727 | 72% | 0.717 | S | S | * | * | cis | -164.2 | -170.3 | -22.6 | -104 | -40.6 | 0 | 0 | 0 | 105.7 | ||||
| 289 | D | 39 | Very low | 39.1 | Very low | 148 Ų | 148 | 149.3 Ų | 149.3 | 79% | 0.791 | 72% | 0.724 | S | S | * | * | trans | 58.9 | 103.8 | 151.4 | -77.4 | -15.6 | 0 | 0 | 0 | 122.9 | ||||
| 290 | D | 37.2 | Very low | 39.1 | Very low | 111 Ų | 111 | 149.9 Ų | 149.9 | 59% | 0.594 | 73% | 0.725 | S | S | * | * | 83.4 | 157.9 | 108.8 | -162.3 | 25.8 | 0 | 0 | 0 | 121.4 | |||||
| 291 | K | 38.3 | Very low | 39.3 | Very low | 156 Ų | 156 | 148.1 Ų | 148.1 | 68% | 0.678 | 72% | 0.719 | S | S | * | * | trans | 72 | 99.5 | 170 | -52.8 | -171.6 | -177.6 | 61.7 | 0 | 116.6 | ||||
| 292 | R | 34.9 | Very low | 39.4 | Very low | 219 Ų | 219 | 149.4 Ų | 149.4 | 83% | 0.826 | 71% | 0.709 | S | S | * | * | 72.5 | 108.2 | 76.7 | -73.9 | 177.1 | -178.8 | -168 | 1.2 | 114.9 | |||||
| 293 | K | 41.3 | Very low | 39.4 | Very low | 197 Ų | 197 | 148.1 Ų | 148.1 | 86% | 0.857 | 70% | 0.702 | S | S | * | * | -174.9 | 124.8 | 114.3 | -91.6 | 152.7 | -176 | -176.9 | 0 | 107.9 | |||||
| 294 | N | 36.9 | Very low | 39.2 | Very low | 134 Ų | 134 | 148.7 Ų | 148.7 | 72% | 0.717 | 70% | 0.703 | S | S | * | * | 59.8 | 116.2 | 72.9 | -105.9 | 63 | 0 | 0 | 0 | 113.4 | |||||
| 295 | D | 41.9 | Very low | 39.1 | Very low | 136 Ų | 136 | 149.2 Ų | 149.2 | 73% | 0.727 | 71% | 0.705 | S | S | * | * | -170.7 | 121.3 | 107.3 | -78.2 | -17.7 | 0 | 0 | 0 | 107.1 | |||||
| 296 | E | 40.3 | Very low | 39 | Very low | 168 Ų | 168 | 149.2 Ų | 149.2 | 79% | 0.785 | 71% | 0.706 | S | S | * | * | 65.1 | 138.2 | 100.1 | -71.4 | -165.1 | -172.2 | 0 | 0 | 115.4 | |||||
| 297 | D | 41.3 | Very low | 39.2 | Very low | 106 Ų | 106 | 147.7 Ų | 147.7 | 57% | 0.567 | 70% | 0.704 | S | S | * | * | cis | -171.3 | 137.2 | -10.1 | -175.6 | 25.9 | 0 | 0 | 0 | 105.4 | ||||
| 298 | K | 40.6 | Very low | 39.2 | Very low | 158 Ų | 158 | 149.8 Ų | 149.8 | 69% | 0.687 | 72% | 0.716 | S | S | * | * | 175.4 | 151.5 | 86.1 | -85.5 | 174.8 | 177 | 52.8 | 0 | 112.2 | |||||
| 299 | K | 42.6 | Very low | 39.2 | Very low | 180 Ų | 180 | 151 Ų | 151 | 78% | 0.783 | 72% | 0.722 | S | S | * | * | trans | 12 | 132.8 | 139.5 | -58.9 | 162 | -177.7 | 173.4 | 0 | 116.5 | ||||
| 300 | K | 40.7 | Very low | 39.2 | Very low | 153 Ų | 153 | 150.7 Ų | 150.7 | 67% | 0.665 | 72% | 0.721 | S | S | * | * | cis | -161 | 161.8 | 23.7 | -125.2 | -134.3 | 147.4 | -156.2 | 0 | 106.6 | D302 | K300-D302 IonicContact NZ-OD1 2.62Å; K300-D302 PolarHBondContact NZ-OD1 2.82Å; K300-D302 IonicContact NZ-OD2 3.53Å; K300-D302 PolarHBondContact NZ-OD2 3.15Å | ||
| 301 | H | 44.5 | Very low | 39.3 | Very low | 148 Ų | 148 | 150.7 Ų | 150.7 | 69% | 0.685 | 72% | 0.721 | S | S | * | * | cis | -175.6 | -145.4 | -16.4 | -133.9 | -128 | 0 | 0 | 0 | 106.1 | ||||
| 302 | D | 39.5 | Very low | 39.3 | Very low | 100 Ų | 100 | 151.3 Ų | 151.3 | 54% | 0.535 | 72% | 0.723 | S | S | . | * | cis | -144.4 | -168 | 2.7 | -104.2 | -47.2 | 0 | 0 | 0 | 108.5 | K300 | K300-D302 IonicContact NZ-OD1 2.62Å; K300-D302 PolarHBondContact NZ-OD1 2.82Å; K300-D302 IonicContact NZ-OD2 3.53Å; K300-D302 PolarHBondContact NZ-OD2 3.15Å | ||
| 303 | D | 38.4 | Very low | 39.5 | Very low | 135 Ų | 135 | 148.1 Ų | 148.1 | 72% | 0.722 | 72% | 0.715 | S | S | * | * | trans | -67.8 | 148.4 | -174.4 | -57.7 | -61 | 0 | 0 | 0 | 115 | ||||
| 304 | I | 36.6 | Very low | 39.4 | Very low | 136 Ų | 136 | 145.5 Ų | 145.5 | 70% | 0.697 | 71% | 0.706 | S | S | * | * | cis | 94.8 | 118 | 26.8 | -63 | 175.1 | 0 | 0 | 0 | 114.9 | ||||
| 305 | K | 34.6 | Very low | 39.6 | Very low | 170 Ų | 170 | 146.3 Ų | 146.3 | 74% | 0.739 | 71% | 0.71 | S | S | * | * | trans | 64.5 | 128.7 | 161.1 | -78.3 | -179 | 173.2 | -163.6 | 0 | 122.3 | ||||
| 306 | K | 36.2 | Very low | 39.5 | Very low | 186 Ų | 186 | 146.8 Ų | 146.8 | 81% | 0.809 | 71% | 0.713 | S | S | * | * | trans | -170.9 | 129 | 134.6 | -95.8 | 163 | 178.3 | -172.6 | 0 | 105.7 | ||||
| 307 | D | 38.5 | Very low | 39.5 | Very low | 115 Ų | 115 | 144.8 Ų | 144.8 | 62% | 0.615 | 70% | 0.703 | S | S | * | * | cis | 54.1 | 92.3 | 8.3 | -58 | -19 | 0 | 0 | 0 | 114.4 | ||||
| 308 | D | 41.7 | Very low | 39.3 | Very low | 154 Ų | 154 | 148.1 Ų | 148.1 | 82% | 0.824 | 71% | 0.708 | S | S | * | * | trans | -177.3 | 147.3 | 137.2 | -90 | -30.9 | 0 | 0 | 0 | 110.5 | ||||
| 309 | D | 38.4 | Very low | 39.4 | Very low | 160 Ų | 160 | 149.3 Ų | 149.3 | 86% | 0.856 | 71% | 0.708 | S | S | * | * | trans | -93.8 | 170.8 | 179.1 | -89 | -61.2 | 0 | 0 | 0 | 112.9 | ||||
| 310 | D | 39.7 | Very low | 39.4 | Very low | 143 Ų | 143 | 147.7 Ų | 147.7 | 77% | 0.765 | 70% | 0.701 | S | S | * | * | trans | 86.4 | 148.1 | 141.6 | -122.4 | -15 | 0 | 0 | 0 | 123 | ||||
| 311 | N | 38.9 | Very low | 39.6 | Very low | 111 Ų | 111 | 145.4 Ų | 145.4 | 59% | 0.594 | 70% | 0.696 | S | S | * | * | trans | 64.2 | 99.3 | 154.1 | -79.4 | -65.7 | 0 | 0 | 0 | 124.2 | ||||
| 312 | K | 38.1 | Very low | 39.5 | Very low | 168 Ų | 168 | 145.5 Ų | 145.5 | 73% | 0.73 | 70% | 0.702 | S | S | * | * | 78 | 110.2 | 97.3 | -176.9 | 178.5 | 172.8 | -172.4 | 0 | 121.9 | |||||
| 313 | K | 38.2 | Very low | 39.7 | Very low | 153 Ų | 153 | 147.2 Ų | 147.2 | 67% | 0.665 | 71% | 0.711 | S | S | * | * | trans | 82.1 | 144.1 | 134.2 | -87 | -177.5 | 147.4 | -146.8 | 0 | 123.6 | ||||
| 314 | E | 40.3 | Very low | 39.9 | Very low | 142 Ų | 142 | 145.8 Ų | 145.8 | 66% | 0.664 | 70% | 0.703 | S | S | * | * | trans | 100.9 | 144.7 | 133.9 | -86.8 | 158.5 | 176.6 | 0 | 0 | 122.6 | ||||
| 315 | D | 40 | Very low | 40.1 | Very low | 150 Ų | 150 | 145.7 Ų | 145.7 | 80% | 0.802 | 70% | 0.698 | S | S | * | * | trans | 60.9 | 162 | 168.9 | -51.9 | -14 | 0 | 0 | 0 | 122.3 | ||||
| 316 | D | 40.1 | Very low | 40.4 | Very low | 147 Ų | 147 | 145.7 Ų | 145.7 | 79% | 0.786 | 70% | 0.698 | S | S | * | * | -164.9 | 179.1 | -69.6 | -147.2 | -36.5 | 0 | 0 | 0 | 108 | |||||
| 317 | E | 40.3 | Very low | 40.5 | Very low | 125 Ų | 125 | 143 Ų | 143 | 58% | 0.584 | 69% | 0.692 | S | S | * | * | trans | 58.2 | 118.6 | 162 | -85.4 | -162.4 | -145.5 | 0 | 0 | 117.2 | ||||
| 318 | R | 37.3 | Very low | 40.6 | Very low | 176 Ų | 176 | 144.3 Ų | 144.3 | 66% | 0.664 | 70% | 0.704 | S | S | * | * | -179.3 | 135.8 | 59.6 | -116.1 | 163.6 | -164 | 179 | 18 | 114.1 | |||||
| 319 | R | 42 | Very low | 40.4 | Very low | 183 Ų | 183 | 140.1 Ų | 140.1 | 69% | 0.691 | 70% | 0.698 | S | S | * | * | trans | 66.4 | 145.7 | 132.5 | -72.5 | 178.3 | -167.4 | 150.9 | 10.9 | 119.4 | ||||
| 320 | K | 44.5 | Very low | 40.4 | Very low | 147 Ų | 147 | 138.1 Ų | 138.1 | 64% | 0.639 | 69% | 0.687 | S | S | * | * | cis | -162.9 | 154.9 | 13.5 | -122.7 | 179.8 | 156.2 | -67 | 0 | 111.7 | ||||
| 321 | D | 43.5 | Very low | 40.3 | Very low | 105 Ų | 105 | 139.3 Ų | 139.3 | 56% | 0.561 | 69% | 0.685 | S | S | * | * | trans | 54.4 | 146.5 | 147.7 | -48.3 | -16.8 | 0 | 0 | 0 | 120.7 | ||||
| 322 | D | 43.6 | Very low | 40.3 | Very low | 149 Ų | 149 | 143 Ų | 143 | 80% | 0.797 | 70% | 0.696 | S | S | * | * | cis | -165.9 | -173.1 | -9.1 | -91.1 | -20.3 | 0 | 0 | 0 | 107.5 | ||||
| 323 | D | 43.3 | Very low | 40.2 | Very low | 136 Ų | 136 | 139.1 Ų | 139.1 | 73% | 0.727 | 69% | 0.69 | S | S | * | * | -145.8 | -176.8 | -90.3 | -164.5 | 1.5 | 0 | 0 | 0 | 109.1 | |||||
| 324 | D | 41.8 | Very low | 40.2 | Very low | 105 Ų | 105 | 140.1 Ų | 140.1 | 56% | 0.561 | 70% | 0.702 | S | S | * | * | trans | 78.3 | 146.8 | 158.6 | -78.6 | 18.2 | 0 | 0 | 0 | 122.5 | ||||
| 325 | K | 40.5 | Very low | 40.1 | Very low | 135 Ų | 135 | 139.5 Ų | 139.5 | 59% | 0.587 | 70% | 0.703 | S | S | * | * | cis | -172.9 | 134.8 | -26.8 | -118 | -176.3 | -161.7 | 83.5 | 0 | 110.7 | ||||
| 326 | K | 40.7 | Very low | 40 | Very low | 170 Ų | 170 | 136.9 Ų | 136.9 | 74% | 0.739 | 69% | 0.689 | S | S | * | * | trans | 60.7 | 166.2 | 143.3 | -68.2 | 178.9 | -174.5 | 179.1 | 0 | 119.2 | ||||
| 327 | N | 39.8 | Very low | 39.9 | Very low | 129 Ų | 129 | 137.8 Ų | 137.8 | 69% | 0.69 | 69% | 0.686 | S | S | * | * | cis | -162.8 | 155 | -12.1 | -121.4 | 7 | 0 | 0 | 0 | 110.9 | ||||
| 328 | V | 40.3 | Very low | 39.9 | Very low | 142 Ų | 142 | 137.9 Ų | 137.9 | 86% | 0.861 | 69% | 0.69 | S | S | * | * | trans | 58.3 | 144.9 | 146.8 | 178 | 0 | 0 | 0 | 0 | 117.5 | ||||
| 329 | G | 36.6 | Very low | 39.9 | Very low | 67 Ų | 67 | 136.5 Ų | 136.5 | 69% | 0.691 | 69% | 0.689 | S | S | * | * | cis | 150 | 169.1 | 4.4 | 0 | 0 | 0 | 0 | 0 | 107 | ||||
| 330 | D | 38.8 | Very low | 39.8 | Very low | 118 Ų | 118 | 133 Ų | 133 | 63% | 0.631 | 69% | 0.685 | S | S | * | * | cis | 174.5 | 124.1 | -12.2 | 172.1 | 41 | 0 | 0 | 0 | 105.9 | ||||
| 331 | K | 37.9 | Very low | 39.7 | Very low | 168 Ų | 168 | 132.3 Ų | 132.3 | 73% | 0.73 | 69% | 0.687 | S | S | * | * | trans | 64.1 | 169.3 | 175.7 | -61.5 | 161 | -172.4 | 73.9 | 0 | 115.1 | ||||
| 332 | K | 38.6 | Very low | 39.4 | Very low | 189 Ų | 189 | 133.6 Ų | 133.6 | 82% | 0.822 | 70% | 0.695 | S | S | * | * | cis | -150.3 | 163.5 | 8.5 | -148.8 | 178.8 | 179.8 | -179 | 0 | 112.6 | ||||
| 333 | S | 35.4 | Very low | 39.2 | Very low | 86 Ų | 86 | 133.3 Ų | 133.3 | 60% | 0.601 | 69% | 0.693 | S | S | * | * | trans | -37.7 | 154.2 | 169.7 | 59.2 | 0 | 0 | 0 | 0 | 118.9 | ||||
| 334 | L | 39.6 | Very low | 38.9 | Very low | 174 Ų | 174 | 132.8 Ų | 132.8 | 91% | 0.911 | 69% | 0.686 | S | S | * | * | -162.1 | -174.4 | 106.9 | -104.6 | 170.6 | 0 | 0 | 0 | 113 | |||||
| 335 | N | 36.5 | Very low | 38.5 | Very low | 128 Ų | 128 | 136 Ų | 136 | 68% | 0.684 | 70% | 0.695 | S | S | * | * | trans | -126.9 | 175.9 | -148.5 | -163.8 | 34.7 | 0 | 0 | 0 | 114.6 | ||||
| 336 | D | 39 | Very low | 38.3 | Very low | 96 Ų | 96 | 137.3 Ų | 137.3 | 51% | 0.513 | 70% | 0.701 | S | S | . | * | trans | 78.5 | 121.9 | 154.1 | -73.9 | -51.8 | 0 | 0 | 0 | 121.4 | ||||
| 337 | K | 38.2 | Very low | 38.1 | Very low | 166 Ų | 166 | 135.2 Ų | 135.2 | 72% | 0.722 | 70% | 0.698 | S | S | * | * | trans | 59.7 | 147.3 | 130.5 | -58.8 | -177.2 | -177 | 82.9 | 0 | 118.6 | ||||
| 338 | N | 40.8 | Very low | 37.8 | Very low | 126 Ų | 126 | 137.2 Ų | 137.2 | 67% | 0.674 | 70% | 0.703 | S | S | * | * | cis | -157.4 | 152.5 | 18.1 | -140.2 | 7.9 | 0 | 0 | 0 | 112.7 | ||||
| 339 | K | 37.5 | Very low | 37.8 | Very low | 147 Ų | 147 | 137.1 Ų | 137.1 | 64% | 0.639 | 69% | 0.693 | S | S | * | * | trans | 50.5 | 129.8 | 138.8 | -86.5 | -172.1 | 142.7 | -70.9 | 0 | 123.8 | ||||
| 340 | D | 39.6 | Very low | 37.7 | Very low | 111 Ų | 111 | 141.1 Ų | 141.1 | 59% | 0.594 | 69% | 0.691 | S | S | * | * | 94.7 | 127.5 | 128.8 | -64.3 | -6.6 | 0 | 0 | 0 | 121.9 | |||||
| 341 | N | 41.1 | Very low | 37.6 | Very low | 131 Ų | 131 | 147.4 Ų | 147.4 | 70% | 0.701 | 71% | 0.706 | S | S | * | * | trans | 94.8 | 125.1 | 147.3 | -75.8 | 36.5 | 0 | 0 | 0 | 123.4 | ||||
| 342 | D | 38.5 | Very low | 37.7 | Very low | 133 Ų | 133 | 148.4 Ų | 148.4 | 71% | 0.711 | 71% | 0.71 | S | S | * | * | trans | 69.8 | 83.9 | 134.8 | -51.4 | -22.6 | 0 | 0 | 0 | 121.6 | ||||
| 343 | D | 37.6 | Very low | 37.6 | Very low | 142 Ų | 142 | 146.3 Ų | 146.3 | 76% | 0.759 | 71% | 0.708 | S | S | * | * | 65.4 | 149 | 110.4 | -158.5 | 26.7 | 0 | 0 | 0 | 121.8 | |||||
| 344 | Q | 38.7 | Very low | 37.8 | Very low | 126 Ų | 126 | 150.7 Ų | 150.7 | 59% | 0.589 | 73% | 0.725 | S | S | * | * | trans | 71.7 | 106.5 | 169 | -51.6 | -152.4 | 20.5 | 0 | 0 | 120.7 | ||||
| 345 | K | 33.2 | Very low | 37.8 | Very low | 171 Ų | 171 | 149.6 Ų | 149.6 | 74% | 0.743 | 72% | 0.72 | S | S | * | * | trans | 79.2 | 134.4 | 134.7 | -68.8 | 177.9 | -178.8 | 117 | 0 | 119.8 | ||||
| 346 | K | 35.2 | Very low | 38 | Very low | 164 Ų | 164 | 151.2 Ų | 151.2 | 71% | 0.713 | 73% | 0.728 | S | S | * | * | trans | 96.3 | 141.7 | 134 | -97.3 | 179.1 | 140.6 | -74.9 | 0 | 119.5 | ||||
| 347 | D | 37.7 | Very low | 37.9 | Very low | 126 Ų | 126 | 155.5 Ų | 155.5 | 67% | 0.674 | 74% | 0.743 | S | S | * | * | trans | 72.9 | 149.3 | 151.1 | -52 | -20.6 | 0 | 0 | 0 | 119.5 | ||||
| 348 | E | 33.6 | Very low | 38 | Very low | 170 Ų | 170 | 156.7 Ų | 156.7 | 79% | 0.794 | 75% | 0.748 | S | S | * | * | trans | -74.3 | 150.4 | -157.5 | -50.2 | 161 | 115.3 | 0 | 0 | 113.9 | ||||
| 349 | H | 39 | Very low | 37.8 | Very low | 141 Ų | 141 | 160 Ų | 160 | 65% | 0.653 | 76% | 0.756 | S | S | * | * | 173.4 | 152.4 | 100.9 | -114.8 | -9.4 | 0 | 0 | 0 | 116.5 | |||||
| 350 | K | 36 | Very low | 37.9 | Very low | 150 Ų | 150 | 159.6 Ų | 159.6 | 65% | 0.652 | 76% | 0.761 | S | S | * | * | trans | 34.5 | 107.3 | 144.3 | -67.1 | 163.5 | 177.1 | 147.4 | 0 | 119.8 | ||||
| 351 | R | 36 | Very low | 37.9 | Very low | 250 Ų | 250 | 161.4 Ų | 161.4 | 94% | 0.943 | 77% | 0.771 | S | S | * | * | -135.1 | 106.8 | 120.8 | -63.1 | -171 | -178.8 | 160.5 | 3.7 | 106.7 | |||||
| 352 | K | 39.5 | Very low | 37.6 | Very low | 189 Ų | 189 | 166.4 Ų | 166.4 | 82% | 0.822 | 78% | 0.781 | S | S | * | * | 77.2 | 128.3 | 72.3 | -83.7 | -159.7 | 170 | -168.9 | 0 | 112.8 | |||||
| 353 | D | 36 | Very low | 37.6 | Very low | 146 Ų | 146 | 169.9 Ų | 169.9 | 78% | 0.781 | 79% | 0.79 | S | S | * | * | trans | -70.9 | 148.4 | -174.8 | -37.4 | -104.6 | 0 | 0 | 0 | 112 | ||||
| 354 | D | 41.5 | Very low | 37.4 | Very low | 177 Ų | 177 | 171 Ų | 171 | 95% | 0.947 | 79% | 0.788 | S | S | * | * | trans | -130.2 | 133.3 | 146.2 | -90.8 | -51.4 | 0 | 0 | 0 | 107.4 | ||||
| 355 | N | 38.2 | Very low | 37.4 | Very low | 151 Ų | 151 | 173 Ų | 173 | 81% | 0.807 | 80% | 0.803 | S | S | * | * | trans | -135.4 | 99.2 | -164.4 | 173.6 | 13.5 | 0 | 0 | 0 | 109.1 | ||||
| 356 | D | 40.2 | Very low | 37.5 | Very low | 162 Ų | 162 | 171.4 Ų | 171.4 | 87% | 0.866 | 80% | 0.803 | S | S | * | * | trans | -109.7 | 140.3 | -172.9 | -142.1 | -22.1 | 0 | 0 | 0 | 113.5 | ||||
| 357 | K | 38 | Very low | 37.8 | Very low | 187 Ų | 187 | 169.9 Ų | 169.9 | 81% | 0.813 | 80% | 0.802 | S | S | * | * | trans | -87.3 | 132.8 | -164.9 | -72.2 | 165.1 | -179.8 | 157.6 | 0 | 111.9 | ||||
| 358 | K | 39.6 | Very low | 37.7 | Very low | 191 Ų | 191 | 175 Ų | 175 | 83% | 0.83 | 81% | 0.814 | S | S | * | * | trans | -127.4 | 109.1 | 136.5 | -77.7 | -159.5 | 170.2 | -162.4 | 0 | 111.6 | ||||
| 359 | K | 38.3 | Very low | 37.9 | Very low | 195 Ų | 195 | 176.8 Ų | 176.8 | 85% | 0.848 | 82% | 0.819 | S | S | * | * | trans | -69.6 | 144.3 | 140.7 | -68.7 | -179.9 | 174.2 | -176.8 | 0 | 106.8 | ||||
| 360 | D | 39.5 | Very low | 37.8 | Very low | 138 Ų | 138 | 178.9 Ų | 178.9 | 74% | 0.738 | 83% | 0.826 | S | S | * | * | trans | -155.9 | 121.7 | 142.3 | -86.2 | -41 | 0 | 0 | 0 | 108.2 | ||||
| 361 | D | 38.5 | Very low | 37.9 | Very low | 149 Ų | 149 | 183.4 Ų | 183.4 | 80% | 0.797 | 84% | 0.839 | S | S | * | * | trans | 18.5 | 125 | 169.3 | -64.9 | -10.3 | 0 | 0 | 0 | 123.7 | K363 | D361-K363 PolarHBondContact O-N 2.75Š| ||
| 362 | Y | 34.6 | Very low | 37.9 | Very low | 237 Ų | 237 | 179.4 Ų | 179.4 | 93% | 0.929 | 84% | 0.836 | S | S | * | * | trans | -59.3 | 126.5 | 148.1 | -86 | -113.1 | 0 | 0 | 0 | 111 | ||||
| 363 | K | 38.1 | Very low | 37.8 | Very low | 206 Ų | 206 | 177.7 Ų | 177.7 | 90% | 0.896 | 84% | 0.836 | S | S | * | * | trans | -141.4 | 158 | 147 | -115.4 | 162 | -171.8 | 163.4 | 0 | 110.9 | D361 | D361-K363 PolarHBondContact O-N 2.75Š| ||
| 364 | K | 34.1 | Very low | 37.8 | Very low | 164 Ų | 164 | 177 Ų | 177 | 71% | 0.713 | 84% | 0.837 | S | S | * | * | trans | -134.7 | 116.6 | -147.9 | 175.9 | -171.8 | -179.3 | -178.5 | 0 | 110.7 | D366 | K364-D366 WeakPolarHBondContact CE-OD2 3.4Å; K364-D366 IonicContact NZ-OD2 3.15Å | ||
| 365 | D | 38.2 | Very low | 37.5 | Very low | 170 Ų | 170 | 177.8 Ų | 177.8 | 91% | 0.909 | 83% | 0.832 | S | S | * | * | trans | -128.2 | 85.3 | 171.2 | -79 | -57.2 | 0 | 0 | 0 | 110.2 | D367 | D365-D367 PolarHBondContact O-N 3.38Š| ||
| 366 | D | 35.6 | Very low | 37.2 | Very low | 137 Ų | 137 | 180.4 Ų | 180.4 | 73% | 0.733 | 84% | 0.836 | S | S | * | * | trans | -83.1 | 87.1 | 173.4 | -80.9 | -62.5 | 0 | 0 | 0 | 111 | K364 | K364-D366 WeakPolarHBondContact CE-OD2 3.4Å; K364-D366 IonicContact NZ-OD2 3.15Å | ||
| 367 | D | 42.8 | Very low | 37.1 | Very low | 132 Ų | 132 | 181 Ų | 181 | 71% | 0.706 | 83% | 0.831 | S | S | * | * | trans | -149.8 | 100.6 | 161.7 | -154.8 | -4.6 | 0 | 0 | 0 | 114.9 | D365 | D365-D367 PolarHBondContact O-N 3.38Š| ||
| 368 | Y | 34.4 | Very low | 37.1 | Very low | 232 Ų | 232 | 177.6 Ų | 177.6 | 91% | 0.91 | 82% | 0.822 | S | S | * | * | S | Bend | trans | -167.3 | 49.8 | 131.9 | -123.8 | -78.9 | 0 | 0 | 0 | 113.4 | ||
| 369 | K | 38.3 | Very low | 37.1 | Very low | 208 Ų | 208 | 176.3 Ų | 176.3 | 90% | 0.904 | 82% | 0.824 | S | S | * | * | trans | -131.6 | 52.5 | -179.3 | -154.4 | 177.6 | -176 | -178.8 | 0 | 113.5 | ||||
| 370 | K | 37.3 | Very low | 36.8 | Very low | 185 Ų | 185 | 170.4 Ų | 170.4 | 80% | 0.804 | 82% | 0.819 | S | S | * | * | trans | -141.6 | 82.1 | -178.9 | -150.7 | 165.6 | -167.2 | 169 | 0 | 114.3 | ||||
| 371 | R | 36.6 | Very low | 36.7 | Very low | 245 Ų | 245 | 170.1 Ų | 170.1 | 93% | 0.925 | 82% | 0.817 | S | S | * | * | S | Bend | trans | -172.9 | 77.7 | 157.1 | -105.8 | 177.9 | -146.2 | -156.9 | 5.8 | 110.4 | ||
| 372 | N | 37.3 | Very low | 36.5 | Very low | 166 Ų | 166 | 170.5 Ų | 170.5 | 89% | 0.888 | 81% | 0.812 | S | S | * | * | trans | 179.4 | 85.8 | 151.8 | -95.6 | -4.6 | 0 | 0 | 0 | 107.6 | ||||
| 373 | D | 36.6 | Very low | 36.8 | Very low | 153 Ų | 153 | 166.2 Ų | 166.2 | 82% | 0.818 | 80% | 0.8 | S | S | * | * | trans | -141.1 | 157.3 | 174.2 | -106 | -52.4 | 0 | 0 | 0 | 108.1 | ||||
| 374 | V | 35.5 | Very low | 36.6 | Very low | 132 Ų | 132 | 162.5 Ų | 162.5 | 80% | 0.8 | 79% | 0.79 | S | S | * | * | S | Bend | trans | 66.9 | 112.3 | -165 | -169.8 | 0 | 0 | 0 | 0 | 111.2 | ||
| 375 | K | 35.2 | Very low | 36.8 | Very low | 194 Ų | 194 | 160.3 Ų | 160.3 | 84% | 0.843 | 79% | 0.786 | S | S | * | * | cis | -150.1 | 143.2 | 5.3 | -127.9 | 168 | -174 | -177.6 | 0 | 109.4 | ||||
| 376 | K | 33.5 | Very low | 36.7 | Very low | 206 Ų | 206 | 158.4 Ų | 158.4 | 90% | 0.896 | 78% | 0.776 | S | S | * | * | trans | -131.6 | 121.5 | 160.6 | -172.2 | -177.1 | -177 | -173.1 | 0 | 106.2 | ||||
| 377 | K | 38.2 | Very low | 36.8 | Very low | 173 Ų | 173 | 158.1 Ų | 158.1 | 75% | 0.752 | 77% | 0.774 | S | S | * | * | trans | 155.7 | 129.3 | 178.8 | -91.2 | -156.5 | 166.6 | -152.9 | 0 | 105.8 | ||||
| 378 | D | 36.9 | Very low | 36.5 | Very low | 117 Ų | 117 | 159.5 Ų | 159.5 | 63% | 0.626 | 77% | 0.774 | S | S | * | * | cis | -144.2 | -170.7 | -9.7 | -78.8 | -49.7 | 0 | 0 | 0 | 107.6 | ||||
| 379 | D | 38.9 | Very low | 36.7 | Very low | 163 Ų | 163 | 157.5 Ų | 157.5 | 87% | 0.872 | 77% | 0.77 | S | S | * | * | trans | 0.1 | 150.3 | 157.9 | -45 | -35.5 | 0 | 0 | 0 | 119.7 | ||||
| 380 | G | 32 | Very low | 36.7 | Very low | 71 Ų | 71 | 157.6 Ų | 157.6 | 73% | 0.732 | 77% | 0.771 | S | S | * | * | cis | 156.6 | 172.1 | 12 | 0 | 0 | 0 | 0 | 0 | 109.7 | ||||
| 381 | D | 37.6 | Very low | 36.6 | Very low | 132 Ų | 132 | 151.3 Ų | 151.3 | 71% | 0.706 | 76% | 0.758 | S | S | * | * | trans | 54.3 | 114.9 | 171.4 | -94.7 | -42.3 | 0 | 0 | 0 | 122.3 | ||||
| 382 | K | 35.4 | Very low | 36.7 | Very low | 158 Ų | 158 | 147.2 Ų | 147.2 | 69% | 0.687 | 76% | 0.755 | S | S | * | * | 52.1 | 139.3 | 123.2 | -77.2 | -169 | -154.4 | 85.9 | 0 | 124.2 | |||||
| 383 | Q | 39.6 | Very low | 36.8 | Very low | 147 Ų | 147 | 144.9 Ų | 144.9 | 69% | 0.687 | 74% | 0.742 | S | S | * | * | trans | 83.3 | 104.5 | 134.3 | -78.1 | 175.6 | -69.7 | 0 | 0 | 121.4 | ||||
| 384 | N | 34.4 | Very low | 37 | Very low | 128 Ų | 128 | 145.5 Ų | 145.5 | 68% | 0.684 | 74% | 0.738 | S | S | * | * | 85.4 | 134.5 | 113.3 | -77 | 30.4 | 0 | 0 | 0 | 122.8 | |||||
| 385 | N | 38 | Very low | 37.1 | Very low | 118 Ų | 118 | 147.3 Ų | 147.3 | 63% | 0.631 | 74% | 0.735 | S | S | * | * | trans | 79.4 | 115 | 139.5 | -69.8 | 45.2 | 0 | 0 | 0 | 121.5 | ||||
| 386 | D | 36.8 | Very low | 37.2 | Very low | 130 Ų | 130 | 147.6 Ų | 147.6 | 70% | 0.695 | 74% | 0.736 | S | S | * | * | 75.2 | 99.6 | 117.5 | -52.9 | -15.8 | 0 | 0 | 0 | 122.7 | |||||
| 387 | D | 37.4 | Very low | 37.5 | Very low | 130 Ų | 130 | 142.9 Ų | 142.9 | 70% | 0.695 | 72% | 0.72 | S | S | * | * | 89.1 | 160.2 | 108.6 | -157.1 | 20.1 | 0 | 0 | 0 | 121 | |||||
| 388 | K | 37.7 | Very low | 37.6 | Very low | 161 Ų | 161 | 141.4 Ų | 141.4 | 70% | 0.7 | 72% | 0.721 | S | S | * | * | trans | 73.4 | 92.6 | 163.8 | -74.7 | 173.7 | -171.3 | 75.8 | 0 | 122.1 | ||||
| 389 | K | 38.1 | Very low | 37.7 | Very low | 190 Ų | 190 | 143.4 Ų | 143.4 | 83% | 0.826 | 73% | 0.732 | S | S | * | * | 68 | 110.3 | 99.6 | -174.4 | -178 | -176.6 | 177.5 | 0 | 120.6 | |||||
| 390 | K | 38.1 | Very low | 37.6 | Very low | 211 Ų | 211 | 142.2 Ų | 142.2 | 92% | 0.917 | 73% | 0.725 | S | S | * | * | trans | 174.4 | 151.5 | 137.3 | -95 | 159.8 | -176.8 | -177.9 | 0 | 108 | ||||
| 391 | G | 34.1 | Very low | 37.8 | Very low | 53 Ų | 53 | 144.8 Ų | 144.8 | 55% | 0.546 | 72% | 0.718 | S | S | . | * | cis | 170.4 | 150.7 | -7.3 | 0 | 0 | 0 | 0 | 0 | 109.5 | ||||
| 392 | D | 40.1 | Very low | 37.9 | Very low | 158 Ų | 158 | 144.9 Ų | 144.9 | 85% | 0.845 | 71% | 0.712 | S | S | * | * | trans | 68.7 | 143.7 | 152.2 | -39.8 | -34 | 0 | 0 | 0 | 118.1 | ||||
| 393 | D | 39.8 | Very low | 38 | Very low | 118 Ų | 118 | 144.3 Ų | 144.3 | 63% | 0.631 | 71% | 0.71 | S | S | * | * | cis | -161.5 | 167.6 | -9.9 | -147.1 | -13.4 | 0 | 0 | 0 | 113.6 | ||||
| 394 | K | 38.9 | Very low | 38.1 | Very low | 166 Ų | 166 | 143.1 Ų | 143.1 | 72% | 0.722 | 71% | 0.708 | S | S | * | * | trans | 45.5 | 124.1 | 161.8 | -64.7 | 171.1 | -177 | 76.4 | 0 | 119.7 | ||||
| 395 | K | 38.1 | Very low | 38.2 | Very low | 170 Ų | 170 | 143.9 Ų | 143.9 | 74% | 0.739 | 71% | 0.712 | S | S | * | * | cis | 89.1 | 116.4 | 30.1 | -169.2 | 176.4 | -177 | 178.3 | 0 | 116.5 | D397 | K395-D397 WeakPolarHBondContact CE-OD2 3.48Å; K395-D397 IonicContact NZ-OD2 3.78Å | ||
| 396 | K | 38.3 | Very low | 38.2 | Very low | 200 Ų | 200 | 143.9 Ų | 143.9 | 87% | 0.87 | 71% | 0.712 | S | S | * | * | trans | -166.9 | 157.4 | 133.7 | -107.8 | -176.5 | 178.7 | -165.8 | 0 | 111.1 | ||||
| 397 | D | 39.4 | Very low | 38.3 | Very low | 106 Ų | 106 | 145.5 Ų | 145.5 | 57% | 0.567 | 71% | 0.713 | S | S | * | * | trans | -130.3 | -146 | -156.9 | -44.3 | -85.7 | 0 | 0 | 0 | 111.7 | K395 | K395-D397 WeakPolarHBondContact CE-OD2 3.48Å; K395-D397 IonicContact NZ-OD2 3.78Å | ||
| 398 | D | 39.3 | Very low | 38.2 | Very low | 143 Ų | 143 | 145.3 Ų | 145.3 | 77% | 0.765 | 71% | 0.712 | S | S | * | * | trans | 80.7 | 99.6 | 173 | -40.2 | -28.5 | 0 | 0 | 0 | 114.4 | ||||
| 399 | D | 38.8 | Very low | 38.1 | Very low | 159 Ų | 159 | 145.1 Ų | 145.1 | 85% | 0.85 | 71% | 0.711 | S | S | * | * | 80.3 | 123.2 | 52.9 | -74.6 | -31.9 | 0 | 0 | 0 | 116.4 | |||||
| 400 | D | 37.7 | Very low | 38 | Very low | 137 Ų | 137 | 141.3 Ų | 141.3 | 73% | 0.733 | 70% | 0.7 | S | S | * | * | -161.7 | 161.6 | 116.3 | -146.1 | -36.7 | 0 | 0 | 0 | 111.2 | K402 | D400-K402 IonicContact OD1-NZ 3.05Å; D400-K402 PolarHBondContact OD1-NZ 2.91Å | |||
| 401 | E | 37.1 | Very low | 37.9 | Very low | 125 Ų | 125 | 139.4 Ų | 139.4 | 58% | 0.584 | 69% | 0.691 | S | S | * | * | trans | -84.1 | 179.9 | -177.7 | -45.4 | 166.3 | 72.6 | 0 | 0 | 111.8 | K403 | E401-K403 WeakPolarHBondContact OE1-CE 3.35Å; E401-K403 IonicContact OE1-NZ 2.64Å | ||
| 402 | K | 38.5 | Very low | 37.9 | Very low | 134 Ų | 134 | 144.1 Ų | 144.1 | 58% | 0.583 | 70% | 0.704 | S | S | * | * | -168.7 | 134.3 | 55.6 | -107 | 114.4 | -160.5 | 137 | 0 | 109.5 | D400 | D400-K402 IonicContact OD1-NZ 3.05Å; D400-K402 PolarHBondContact OD1-NZ 2.91Å | |||
| 403 | K | 38.9 | Very low | 37.4 | Very low | 147 Ų | 147 | 138.9 Ų | 138.9 | 64% | 0.639 | 69% | 0.687 | S | S | * | * | 76 | 142.2 | 91.4 | -68.6 | -163.5 | -176.3 | -159.4 | 0 | 115.1 | E401 | E401-K403 WeakPolarHBondContact OE1-CE 3.35Å; E401-K403 IonicContact OE1-NZ 2.64Å | |||
| 404 | D | 39.9 | Very low | 37.2 | Very low | 121 Ų | 121 | 141.3 Ų | 141.3 | 65% | 0.647 | 69% | 0.692 | S | S | * | * | cis | -151.4 | 158.7 | 0.7 | -94.4 | -26.9 | 0 | 0 | 0 | 111 | ||||
| 405 | D | 38.4 | Very low | 37 | Very low | 144 Ų | 144 | 140.1 Ų | 140.1 | 77% | 0.77 | 69% | 0.687 | S | S | * | * | trans | 29.2 | 155.4 | 139 | -65.1 | 0.7 | 0 | 0 | 0 | 124.1 | ||||
| 406 | D | 37 | Very low | 36.8 | Very low | 118 Ų | 118 | 137.9 Ų | 137.9 | 63% | 0.631 | 68% | 0.678 | S | S | * | * | cis | -177 | 173.6 | -20.2 | -176.7 | 20.3 | 0 | 0 | 0 | 108.6 | ||||
| 407 | K | 38.5 | Very low | 36.7 | Very low | 165 Ų | 165 | 132.3 Ų | 132.3 | 72% | 0.717 | 66% | 0.657 | S | S | * | * | trans | 76.9 | 75.1 | 160.1 | -52.1 | -170.3 | 179.1 | 57.6 | 0 | 121.1 | ||||
| 408 | N | 35.1 | Very low | 36.6 | Very low | 125 Ų | 125 | 132.6 Ų | 132.6 | 67% | 0.668 | 66% | 0.659 | S | S | * | * | 49.9 | 138.1 | 101.4 | -147.1 | -2.5 | 0 | 0 | 0 | 122.5 | |||||
| 409 | K | 36.3 | Very low | 36.6 | Very low | 157 Ų | 157 | 132.1 Ų | 132.1 | 68% | 0.683 | 66% | 0.656 | S | S | * | * | trans | 86.6 | 114.3 | 149.9 | -96.8 | 161.4 | -173.6 | 171.5 | 0 | 124.1 | ||||
| 410 | D | 36 | Very low | 36.6 | Very low | 110 Ų | 110 | 130 Ų | 130 | 59% | 0.588 | 65% | 0.645 | S | S | * | * | 69.9 | 125.4 | 128.7 | -81.5 | 8.6 | 0 | 0 | 0 | 124 | |||||
| 411 | K | 35.1 | Very low | 36.6 | Very low | 171 Ų | 171 | 131 Ų | 131 | 74% | 0.743 | 64% | 0.643 | S | S | * | * | trans | 70.5 | 150.5 | 138.8 | -69.8 | 169.6 | -172 | 131.5 | 0 | 118.4 | ||||
| 412 | D | 34.5 | Very low | 36.7 | Very low | 153 Ų | 153 | 132.7 Ų | 132.7 | 82% | 0.818 | 65% | 0.648 | S | S | * | * | cis | -160.4 | 172.7 | -23.3 | -143.3 | -46.4 | 0 | 0 | 0 | 108.8 | ||||
| 413 | G | 30.7 | Very low | 36.7 | Very low | 47 Ų | 47 | 134.6 Ų | 134.6 | 49% | 0.485 | 66% | 0.656 | S | S | . | * | trans | 73.2 | 93.6 | 146 | 0 | 0 | 0 | 0 | 0 | 122.5 | ||||
| 414 | K | 34.4 | Very low | 36.5 | Very low | 169 Ų | 169 | 130.5 Ų | 130.5 | 74% | 0.735 | 66% | 0.656 | S | S | * | * | 66.1 | 107.6 | 121.1 | -76 | 177.4 | -178.6 | 162.9 | 0 | 122.8 | |||||
| 415 | K | 34.5 | Very low | 36.6 | Very low | 141 Ų | 141 | 131.6 Ų | 131.6 | 61% | 0.613 | 66% | 0.662 | S | S | * | * | 103 | 138.3 | 91.9 | 176.9 | 176 | 177.1 | -176 | 0 | 120.8 | |||||
| 416 | K | 34.1 | Very low | 36.5 | Very low | 124 Ų | 124 | 130.5 Ų | 130.5 | 54% | 0.539 | 66% | 0.656 | S | S | . | * | trans | 95.7 | 141.9 | 152.4 | -93.9 | -173.8 | 161.4 | -67.4 | 0 | 119.4 | K239 | K239-K416 WeakPolarHBondContact CD-O 3.4Å; K239-K416 WeakPolarHBondContact CE-O 3.48Å; K239-K416 PolarHBondContact NZ-O 2.95Å | ||
| 417 | D | 36.8 | Very low | 36.7 | Very low | 82 Ų | 82 | 132.1 Ų | 132.1 | 44% | 0.439 | 66% | 0.657 | S | S | . | * | 53.5 | 144.9 | 129.2 | -57.6 | 9.7 | 0 | 0 | 0 | 121.8 | K239 | K239-D417 WeakPolarHBondContact CE-O 3.21Å; K239-D417 PolarHBondContact NZ-O 3.26Å | |||
| 418 | N | 37.6 | Very low | 36.5 | Very low | 113 Ų | 113 | 132 Ų | 132 | 60% | 0.604 | 66% | 0.657 | S | S | * | * | cis | -165.7 | 171.3 | 1.1 | -125.8 | 27 | 0 | 0 | 0 | 114 | ||||
| 419 | D | 38.8 | Very low | 36.6 | Very low | 133 Ų | 133 | 131.4 Ų | 131.4 | 71% | 0.711 | 65% | 0.653 | S | S | * | * | trans | 65.4 | 157.2 | 148.8 | -57.2 | -30.7 | 0 | 0 | 0 | 118.4 | ||||
| 420 | D | 38.3 | Very low | 36.6 | Very low | 113 Ų | 113 | 130.5 Ų | 130.5 | 60% | 0.604 | 66% | 0.656 | S | S | * | * | cis | -153.5 | 172.3 | 15.4 | -166.2 | 8.4 | 0 | 0 | 0 | 112.4 | ||||
| 421 | K | 37.9 | Very low | 36.7 | Very low | 159 Ų | 159 | 133 Ų | 133 | 69% | 0.691 | 67% | 0.669 | S | S | * | * | trans | 86.6 | 134.6 | 157.8 | -69.7 | 137.8 | -173.1 | 155.8 | 0 | 119.1 | ||||
| 422 | K | 38.9 | Very low | 36.7 | Very low | 160 Ų | 160 | 130.5 Ų | 130.5 | 70% | 0.696 | 66% | 0.664 | S | S | * | * | cis | -166.1 | 150.9 | -11 | -127.4 | -178.6 | -170.7 | 175.1 | 0 | 113.2 | ||||
| 423 | K | 39.3 | Very low | 36.7 | Very low | 174 Ų | 174 | 130.5 Ų | 130.5 | 76% | 0.757 | 66% | 0.657 | S | S | * | * | trans | 63.2 | 146.8 | 155.4 | -67.9 | -172.9 | 167.7 | -148.3 | 0 | 118.9 | ||||
| 424 | G | 35.6 | Very low | 36.8 | Very low | 61 Ų | 61 | 136.8 Ų | 136.8 | 63% | 0.629 | 67% | 0.671 | S | S | * | * | cis | 155.9 | 162.2 | -9.4 | 0 | 0 | 0 | 0 | 0 | 114.2 | ||||
| 425 | D | 40.7 | Very low | 36.9 | Very low | 144 Ų | 144 | 140.4 Ų | 140.4 | 77% | 0.77 | 68% | 0.68 | S | S | * | * | trans | 69 | 142.5 | 158.4 | -45.8 | -27.7 | 0 | 0 | 0 | 117.4 | ||||
| 426 | D | 36.5 | Very low | 36.9 | Very low | 122 Ų | 122 | 139.5 Ų | 139.5 | 65% | 0.652 | 68% | 0.682 | S | S | * | * | cis | -169.4 | 172.8 | -25.4 | -162.7 | 2.3 | 0 | 0 | 0 | 109.6 | ||||
| 427 | K | 41.6 | Very low | 37 | Very low | 151 Ų | 151 | 139.7 Ų | 139.7 | 66% | 0.657 | 69% | 0.689 | S | S | * | * | trans | 70.3 | 126.9 | 157.7 | -74.9 | 175.9 | -173.3 | 72.7 | 0 | 118.8 | ||||
| 428 | K | 34 | Very low | 37 | Very low | 163 Ų | 163 | 142.6 Ų | 142.6 | 71% | 0.709 | 70% | 0.704 | S | S | * | * | 68.6 | 144.7 | 73.3 | -78.1 | 178.7 | 135.3 | -73.3 | 0 | 112.8 | |||||
| 429 | D | 38 | Very low | 36.9 | Very low | 112 Ų | 112 | 142.2 Ų | 142.2 | 60% | 0.599 | 70% | 0.702 | S | S | * | * | cis | -146.1 | -172.3 | 14 | -108.7 | -27.1 | 0 | 0 | 0 | 113.4 | ||||
| 430 | D | 35.6 | Very low | 36.6 | Very low | 138 Ų | 138 | 142.9 Ų | 142.9 | 74% | 0.738 | 70% | 0.699 | S | S | * | * | trans | -45.9 | 156.1 | 176.1 | -44.3 | -87.3 | 0 | 0 | 0 | 116.3 | ||||
| 431 | D | 38.6 | Very low | 36.3 | Very low | 162 Ų | 162 | 146.5 Ų | 146.5 | 87% | 0.866 | 71% | 0.709 | S | S | * | * | -162.5 | 164 | 99.3 | -134.8 | -32.4 | 0 | 0 | 0 | 114.2 | |||||
| 432 | D | 34.1 | Very low | 36 | Very low | 119 Ų | 119 | 148 Ų | 148 | 64% | 0.636 | 72% | 0.716 | S | S | * | * | trans | -108.6 | 176.8 | -162.4 | -179.8 | 22.8 | 0 | 0 | 0 | 112.7 | ||||
| 433 | K | 35.3 | Very low | 35.9 | Very low | 154 Ų | 154 | 148.5 Ų | 148.5 | 67% | 0.67 | 72% | 0.72 | S | S | * | * | trans | 77.9 | 95.4 | 160.1 | -53.7 | -176.5 | -173.2 | 59 | 0 | 119.8 | ||||
| 434 | K | 31.5 | Very low | 35.6 | Very low | 179 Ų | 179 | 146.3 Ų | 146.3 | 78% | 0.778 | 72% | 0.717 | S | S | * | * | 51.7 | 110.6 | 97.5 | -176.9 | -170.2 | -175.1 | 178.3 | 0 | 117.3 | |||||
| 435 | R | 37.7 | Very low | 35.5 | Very low | 244 Ų | 244 | 149 Ų | 149 | 92% | 0.921 | 72% | 0.717 | S | S | * | * | trans | -137.4 | 139.9 | 131.5 | -101.4 | 170.5 | -160.1 | -171.5 | 3.6 | 110.5 | ||||
| 436 | N | 33.7 | Very low | 35.2 | Very low | 123 Ų | 123 | 149.4 Ų | 149.4 | 66% | 0.658 | 71% | 0.712 | S | S | * | * | trans | -83.8 | 175.3 | 165 | -63.4 | -9.8 | 0 | 0 | 0 | 108.5 | ||||
| 437 | D | 37.6 | Very low | 35.2 | Very low | 127 Ų | 127 | 152.3 Ų | 152.3 | 68% | 0.679 | 72% | 0.719 | S | S | * | * | 147.5 | 138.8 | 110.9 | -74.9 | -43.8 | 0 | 0 | 0 | 111.5 | |||||
| 438 | D | 35.2 | Very low | 35.1 | Very low | 143 Ų | 143 | 152 Ų | 152 | 77% | 0.765 | 72% | 0.717 | S | S | * | * | trans | 62.1 | 142.5 | 145.9 | -70.5 | -10.9 | 0 | 0 | 0 | 121.5 | ||||
| 439 | D | 35.2 | Very low | 35.5 | Very low | 105 Ų | 105 | 149 Ų | 149 | 56% | 0.561 | 71% | 0.709 | S | S | * | * | cis | -154.2 | 179.7 | -12.6 | -154.4 | 7.1 | 0 | 0 | 0 | 113.4 | ||||
| 440 | K | 32.6 | Very low | 35.7 | Very low | 148 Ų | 148 | 149.3 Ų | 149.3 | 64% | 0.643 | 71% | 0.71 | S | S | * | * | trans | -21.9 | 155.1 | 150.6 | -57.6 | 158.3 | -152.3 | 79.1 | 0 | 113.3 | ||||
| 441 | K | 33.7 | Very low | 36.2 | Very low | 189 Ų | 189 | 149.4 Ų | 149.4 | 82% | 0.822 | 71% | 0.711 | S | S | * | * | -177.3 | 166.4 | 51.3 | -148.5 | 158.9 | -175.6 | 179.2 | 0 | 112.8 | |||||
| 442 | K | 31.2 | Very low | 36.4 | Very low | 191 Ų | 191 | 147.8 Ų | 147.8 | 83% | 0.83 | 70% | 0.702 | S | S | * | * | trans | -55 | 146.8 | 166.3 | -39 | 169.8 | -178.5 | -177.4 | 0 | 112.3 | ||||
| 443 | H | 37 | Very low | 36.9 | Very low | 170 Ų | 170 | 146.9 Ų | 146.9 | 79% | 0.787 | 70% | 0.697 | S | S | * | * | -158.7 | 162.8 | 109.6 | -136.1 | -81.9 | 0 | 0 | 0 | 112.9 | |||||
| 444 | D | 31.7 | Very low | 37.3 | Very low | 127 Ų | 127 | 147.3 Ų | 147.3 | 68% | 0.679 | 70% | 0.699 | S | S | * | * | trans | -69.5 | 169.6 | 171.9 | -46 | -97.8 | 0 | 0 | 0 | 113.4 | ||||
| 445 | D | 34.3 | Very low | 37.9 | Very low | 118 Ų | 118 | 146 Ų | 146 | 63% | 0.631 | 69% | 0.693 | S | S | * | * | 134.1 | 123.3 | 117.8 | -141.9 | 15.6 | 0 | 0 | 0 | 116.9 | |||||
| 446 | K | 34.6 | Very low | 38.2 | Very low | 152 Ų | 152 | 139.7 Ų | 139.7 | 66% | 0.661 | 68% | 0.678 | S | S | * | * | trans | 52.9 | 130.5 | 150.9 | -79.8 | 167.6 | -163.3 | 77.2 | 0 | 122.6 | ||||
| 447 | K | 36.1 | Very low | 38.8 | Very low | 184 Ų | 184 | 139.2 Ų | 139.2 | 80% | 0.8 | 68% | 0.676 | S | S | * | * | trans | 75.1 | 153.1 | 136.5 | -85.8 | 176.9 | 170.6 | -174 | 0 | 116.6 | ||||
| 448 | K | 39.2 | Very low | 39 | Very low | 144 Ų | 144 | 139.5 Ų | 139.5 | 63% | 0.626 | 68% | 0.677 | S | S | * | * | cis | -155.1 | 160.7 | 16.8 | -129 | -175.9 | 152.3 | -70.1 | 0 | 109.8 | ||||
| 449 | D | 42.3 | Very low | 39.4 | Very low | 100 Ų | 100 | 137.4 Ų | 137.4 | 54% | 0.535 | 67% | 0.666 | S | S | . | * | trans | 64.8 | 147.5 | 145.7 | -56.2 | -8 | 0 | 0 | 0 | 121 | ||||
| 450 | D | 43.4 | Very low | 39.6 | Very low | 118 Ų | 118 | 139.1 Ų | 139.1 | 63% | 0.631 | 67% | 0.668 | S | S | * | * | cis | -160.4 | 163 | -11.4 | -97.4 | -21.2 | 0 | 0 | 0 | 109.5 | ||||
| 451 | D | 45.1 | Very low | 39.9 | Very low | 140 Ų | 140 | 140.4 Ų | 140.4 | 75% | 0.749 | 67% | 0.674 | S | S | * | * | trans | 62.9 | 140.8 | 149.4 | -63 | -3.3 | 0 | 0 | 0 | 121.9 | ||||
| 452 | D | 43.3 | Very low | 40 | Very low | 129 Ų | 129 | 139.5 Ų | 139.5 | 69% | 0.69 | 67% | 0.67 | S | S | * | * | cis | -156.7 | 159.8 | -8 | -144.7 | -12 | 0 | 0 | 0 | 115.4 | ||||
| 453 | D | 44.1 | Very low | 40.4 | Very low | 99 Ų | 99 | 135.6 Ų | 135.6 | 53% | 0.529 | 66% | 0.659 | S | S | . | * | trans | 64.1 | 117.9 | 141.6 | -100.7 | -5.2 | 0 | 0 | 0 | 127.1 | ||||
| 454 | K | 44.4 | Very low | 40.6 | Very low | 164 Ų | 164 | 135.6 Ų | 135.6 | 71% | 0.713 | 66% | 0.656 | S | S | * | * | trans | 65.8 | 155.3 | 133.7 | -72.2 | 169.3 | -178.9 | 81.5 | 0 | 120.5 | ||||
| 455 | K | 44.1 | Very low | 41 | Very low | 150 Ų | 150 | 136.1 Ų | 136.1 | 65% | 0.652 | 66% | 0.659 | S | S | * | * | cis | 175.1 | 163.4 | -29 | -104.4 | -165 | 148.2 | -84.8 | 0 | 103.8 | D457 | K455-D457 IonicContact NZ-OD2 2.65Å; K455-D457 PolarHBondContact NZ-OD2 2.88Å | ||
| 456 | D | 43.4 | Very low | 41.2 | Very low | 112 Ų | 112 | 136.7 Ų | 136.7 | 60% | 0.599 | 66% | 0.662 | S | S | * | * | cis | -167.3 | 174.5 | 12.3 | -110.4 | 2.3 | 0 | 0 | 0 | 111.2 | ||||
| 457 | D | 45.9 | Very low | 41.4 | Very low | 113 Ų | 113 | 136.7 Ų | 136.7 | 60% | 0.604 | 66% | 0.662 | S | S | * | * | cis | -170 | 143.3 | -35.6 | -121.3 | -11.8 | 0 | 0 | 0 | 104.8 | K455 | K455-D457 IonicContact NZ-OD2 2.65Å; K455-D457 PolarHBondContact NZ-OD2 2.88Å | ||
| 458 | D | 43 | Very low | 41.5 | Very low | 134 Ų | 134 | 136.2 Ų | 136.2 | 72% | 0.717 | 66% | 0.66 | S | S | * | * | trans | 56.7 | 159.7 | 156.5 | -84.8 | -12.9 | 0 | 0 | 0 | 120.4 | ||||
| 459 | D | 42.2 | Very low | 41.6 | Very low | 99 Ų | 99 | 136.5 Ų | 136.5 | 53% | 0.529 | 66% | 0.661 | S | S | . | * | cis | -154.2 | 164.3 | -1.6 | -140.1 | -17.9 | 0 | 0 | 0 | 116.9 | ||||
| 460 | K | 39.3 | Very low | 41.6 | Very low | 140 Ų | 140 | 136.5 Ų | 136.5 | 61% | 0.609 | 66% | 0.661 | S | S | * | * | trans | 32.9 | 124.2 | 143.6 | -82 | 159.8 | -155 | 77.8 | 0 | 122.8 | ||||
| 461 | K | 38.7 | Very low | 41.5 | Very low | 175 Ų | 175 | 137.4 Ų | 137.4 | 76% | 0.761 | 67% | 0.666 | S | S | * | * | 85.5 | 108.4 | 122.5 | -76.9 | 177.2 | 178.4 | -179.4 | 0 | 121.9 | |||||
| 462 | K | 37.5 | Very low | 41.2 | Very low | 170 Ų | 170 | 137 Ų | 137 | 74% | 0.739 | 66% | 0.664 | S | S | * | * | 62.8 | 142.7 | 100.9 | -92.6 | -172.9 | 159.9 | -139.6 | 0 | 122.6 | |||||
| 463 | D | 39.6 | Very low | 40.9 | Very low | 110 Ų | 110 | 136.9 Ų | 136.9 | 59% | 0.588 | 66% | 0.659 | S | S | * | * | trans | 83.4 | 102.4 | 145.7 | -63.5 | -28.8 | 0 | 0 | 0 | 119.8 | ||||
| 464 | K | 40.1 | Very low | 40.6 | Very low | 170 Ų | 170 | 138.8 Ų | 138.8 | 74% | 0.739 | 66% | 0.663 | S | S | * | * | 85.1 | 126.9 | 125.5 | -69.3 | -176.1 | -179.5 | -178.6 | 0 | 122.7 | |||||
| 465 | D | 39.4 | Very low | 40.3 | Very low | 137 Ų | 137 | 139.5 Ų | 139.5 | 73% | 0.733 | 67% | 0.666 | S | S | * | * | 61.7 | 101.5 | 124 | -49.4 | -23 | 0 | 0 | 0 | 121 | |||||
| 466 | D | 39.6 | Very low | 40 | Very low | 130 Ų | 130 | 135.5 Ų | 135.5 | 70% | 0.695 | 67% | 0.667 | S | S | * | * | 91.6 | 144.6 | 118.1 | -155.7 | 24.6 | 0 | 0 | 0 | 120.6 | |||||
| 467 | K | 39.7 | Very low | 39.9 | Very low | 153 Ų | 153 | 136.9 Ų | 136.9 | 67% | 0.665 | 67% | 0.674 | S | S | * | * | trans | 61.6 | 102.1 | 163.9 | -81.5 | 175.4 | -167.9 | 74.9 | 0 | 122.2 | ||||
| 468 | K | 37.9 | Very low | 39.5 | Very low | 174 Ų | 174 | 137.4 Ų | 137.4 | 76% | 0.757 | 68% | 0.677 | S | S | * | * | 80.3 | 141.2 | 106.7 | -125.1 | -171.7 | 179.3 | -176.6 | 0 | 119.7 | |||||
| 469 | K | 40.4 | Very low | 39.4 | Very low | 150 Ų | 150 | 135.8 Ų | 135.8 | 65% | 0.652 | 67% | 0.669 | S | S | * | * | trans | 70.6 | 143.6 | 156.8 | -64.5 | -159.9 | 139.8 | -71 | 0 | 116 | ||||
| 470 | D | 42.1 | Very low | 39.3 | Very low | 99 Ų | 99 | 138.2 Ų | 138.2 | 53% | 0.529 | 67% | 0.674 | S | S | . | * | cis | -151.5 | 174.7 | -10.3 | -93 | -23.6 | 0 | 0 | 0 | 108.3 | ||||
| 471 | D | 40.8 | Very low | 39.3 | Very low | 137 Ų | 137 | 139.5 Ų | 139.5 | 73% | 0.733 | 68% | 0.68 | S | S | * | * | trans | 16.8 | 144.7 | 140.5 | -38.5 | -29.8 | 0 | 0 | 0 | 119.4 | ||||
| 472 | D | 40.2 | Very low | 39.4 | Very low | 133 Ų | 133 | 136.9 Ų | 136.9 | 71% | 0.711 | 67% | 0.674 | S | S | * | * | cis | -166.2 | -177 | 14.2 | -147.4 | -28.8 | 0 | 0 | 0 | 111.2 | ||||
| 473 | E | 36.6 | Very low | 39.6 | Very low | 126 Ų | 126 | 135.8 Ų | 135.8 | 59% | 0.589 | 68% | 0.676 | S | S | * | * | trans | 47.3 | 147.5 | 146 | -72.8 | -139 | 165.1 | 0 | 0 | 123.1 | ||||
| 474 | K | 37.2 | Very low | 39.6 | Very low | 139 Ų | 139 | 136 Ų | 136 | 60% | 0.604 | 68% | 0.678 | S | S | * | * | cis | -176.7 | 166.8 | -20.7 | -119.4 | -171.9 | -166.9 | 87.6 | 0 | 110.2 | ||||
| 475 | K | 38.3 | Very low | 39.7 | Very low | 179 Ų | 179 | 135.9 Ų | 135.9 | 78% | 0.778 | 68% | 0.677 | S | S | * | * | trans | 75 | 146.8 | 152.8 | -68.3 | 152.3 | -179.9 | 160.2 | 0 | 121.2 | ||||
| 476 | G | 38.4 | Very low | 39.7 | Very low | 65 Ų | 65 | 138.3 Ų | 138.3 | 67% | 0.67 | 68% | 0.681 | S | S | * | * | trans | 122.7 | 74.1 | 172.6 | 0 | 0 | 0 | 0 | 0 | 112.7 | ||||
| 477 | N | 40.2 | Very low | 39.7 | Very low | 141 Ų | 141 | 138.7 Ų | 138.7 | 75% | 0.754 | 68% | 0.683 | S | S | * | * | 48.3 | 124.8 | 65.9 | -67.9 | 55.6 | 0 | 0 | 0 | 112 | |||||
| 478 | N | 38.8 | Very low | 39.8 | Very low | 124 Ų | 124 | 137.2 Ų | 137.2 | 66% | 0.663 | 68% | 0.683 | S | S | * | * | cis | -148.2 | -174.6 | 12.7 | -119.1 | 44.3 | 0 | 0 | 0 | 108.3 | ||||
| 479 | D | 40.6 | Very low | 39.9 | Very low | 101 Ų | 101 | 136.2 Ų | 136.2 | 54% | 0.54 | 68% | 0.678 | S | S | . | * | cis | -163.1 | -170.7 | 15.6 | -142.6 | -42.2 | 0 | 0 | 0 | 112 | ||||
| 480 | K | 40.9 | Very low | 39.8 | Very low | 149 Ų | 149 | 135.6 Ų | 135.6 | 65% | 0.648 | 68% | 0.682 | S | S | * | * | trans | 20.7 | 135.9 | 148.5 | -72.2 | 147.2 | -169.1 | 75 | 0 | 119.2 | ||||
| 481 | K | 39 | Very low | 39.6 | Very low | 167 Ų | 167 | 139.9 Ų | 139.9 | 73% | 0.726 | 70% | 0.696 | S | S | * | * | cis | -165 | 138.9 | 31.4 | -138.6 | 159.8 | -177.6 | -168.5 | 0 | 113.1 | ||||
| 482 | D | 40.1 | Very low | 39.5 | Very low | 121 Ų | 121 | 142.4 Ų | 142.4 | 65% | 0.647 | 70% | 0.7 | S | S | * | * | 26 | 137 | 128.8 | -32.1 | -22.5 | 0 | 0 | 0 | 117.9 | |||||
| 483 | D | 41 | Very low | 39.5 | Very low | 146 Ų | 146 | 142.3 Ų | 142.3 | 78% | 0.781 | 70% | 0.7 | S | S | * | * | cis | -163 | 147.4 | 23.7 | -118.1 | -27 | 0 | 0 | 0 | 114.6 | ||||
| 484 | D | 40.5 | Very low | 39.7 | Very low | 116 Ų | 116 | 142.9 Ų | 142.9 | 62% | 0.62 | 71% | 0.707 | S | S | * | * | trans | 60.7 | 130.8 | 136.7 | -130.2 | -19.4 | 0 | 0 | 0 | 125.6 | ||||
| 485 | K | 42.6 | Very low | 39.6 | Very low | 166 Ų | 166 | 140.8 Ų | 140.8 | 72% | 0.722 | 71% | 0.71 | S | S | * | * | trans | 69.4 | 153.1 | 161.5 | -46.6 | -175.5 | 170.8 | 52.2 | 0 | 118.2 | ||||
| 486 | K | 38.9 | Very low | 39.7 | Very low | 189 Ų | 189 | 138.2 Ų | 138.2 | 82% | 0.822 | 71% | 0.705 | S | S | * | * | cis | -153.5 | 163.1 | 11.3 | -153.4 | -176 | 173.3 | -164.6 | 0 | 112.5 | ||||
| 487 | D | 39.9 | Very low | 39.5 | Very low | 137 Ų | 137 | 143.5 Ų | 143.5 | 73% | 0.733 | 70% | 0.704 | S | S | * | * | trans | -74 | 153.4 | -179.8 | -30 | -105.7 | 0 | 0 | 0 | 114.9 | ||||
| 488 | D | 42 | Very low | 39.4 | Very low | 123 Ų | 123 | 146 Ų | 146 | 66% | 0.658 | 70% | 0.703 | S | S | * | * | -169.5 | 140.7 | 108.9 | -121.6 | -9.7 | 0 | 0 | 0 | 115.8 | |||||
| 489 | K | 39.1 | Very low | 39.3 | Very low | 153 Ų | 153 | 149.6 Ų | 149.6 | 67% | 0.665 | 71% | 0.713 | S | S | * | * | trans | 45.2 | 151.7 | 143.7 | -72.3 | 176.9 | -161.9 | 74.3 | 0 | 122.2 | ||||
| 490 | D | 37.7 | Very low | 39.3 | Very low | 136 Ų | 136 | 151.6 Ų | 151.6 | 73% | 0.727 | 73% | 0.728 | S | S | * | * | cis | -145.8 | 156.3 | 16.8 | -119.2 | -33.2 | 0 | 0 | 0 | 113.7 | ||||
| 491 | K | 39.3 | Very low | 39 | Very low | 189 Ų | 189 | 147.6 Ų | 147.6 | 82% | 0.822 | 73% | 0.729 | S | S | * | * | trans | -130.5 | 127 | 159.5 | -91.6 | -169.5 | 178.4 | -176.3 | 0 | 108.3 | ||||
| 492 | K | 39.2 | Very low | 38.9 | Very low | 190 Ų | 190 | 146.2 Ų | 146.2 | 83% | 0.826 | 73% | 0.73 | S | S | * | * | trans | -167.3 | 136.4 | 159.2 | -107.7 | 178.1 | -179 | -178.6 | 0 | 107.9 | ||||
| 493 | D | 39.2 | Very low | 38.9 | Very low | 131 Ų | 131 | 147.3 Ų | 147.3 | 70% | 0.701 | 73% | 0.729 | S | S | * | * | cis | 68.1 | 137 | 21.3 | -57.7 | -41.6 | 0 | 0 | 0 | 117.1 | ||||
| 494 | D | 40.2 | Very low | 38.7 | Very low | 139 Ų | 139 | 149.4 Ų | 149.4 | 74% | 0.743 | 73% | 0.731 | S | S | * | * | trans | 61.5 | 111.6 | 166.5 | -80.3 | -56.9 | 0 | 0 | 0 | 122.6 | ||||
| 495 | S | 36.4 | Very low | 38.4 | Very low | 95 Ų | 95 | 152.8 Ų | 152.8 | 66% | 0.664 | 74% | 0.74 | S | S | * | * | 61.1 | 151.5 | 103.2 | -53.4 | 0 | 0 | 0 | 0 | 123.2 | |||||
| 496 | D | 39.7 | Very low | 38 | Very low | 124 Ų | 124 | 148.8 Ų | 148.8 | 66% | 0.663 | 74% | 0.738 | S | S | * | * | trans | 65.3 | 86.7 | 158.1 | -80.9 | -60.7 | 0 | 0 | 0 | 123 | ||||
| 497 | R | 34.5 | Very low | 37.8 | Very low | 177 Ų | 177 | 148.8 Ų | 148.8 | 67% | 0.668 | 73% | 0.734 | S | S | * | * | 65.2 | 121 | 95.6 | -172.9 | -176.4 | -165.5 | -171.7 | 10.6 | 121.2 | |||||
| 498 | R | 37.2 | Very low | 37.5 | Very low | 194 Ų | 194 | 148 Ų | 148 | 73% | 0.732 | 73% | 0.734 | S | S | * | * | trans | 86.6 | 156.6 | 145.5 | -79.5 | 170.9 | 179.1 | 165.3 | -7.5 | 120.6 | ||||
| 499 | K | 37.7 | Very low | 37.3 | Very low | 199 Ų | 199 | 148.3 Ų | 148.3 | 87% | 0.865 | 74% | 0.736 | S | S | * | * | trans | 72 | 137.9 | 161.9 | -77.4 | 174.2 | 179 | -176.8 | 0 | 115.1 | ||||
| 500 | V | 40.2 | Very low | 37.1 | Very low | 142 Ų | 142 | 148.9 Ų | 148.9 | 86% | 0.861 | 74% | 0.739 | S | S | * | * | cis | -137.8 | 150.7 | -8.8 | -160.9 | 0 | 0 | 0 | 0 | 105.2 | ||||
| 501 | G | 34.4 | Very low | 36.8 | Very low | 65 Ų | 65 | 150.8 Ų | 150.8 | 67% | 0.67 | 74% | 0.74 | S | S | * | * | 161.6 | -174.4 | 59 | 0 | 0 | 0 | 0 | 0 | 112.7 | |||||
| 502 | D | 38 | Very low | 36.4 | Very low | 138 Ų | 138 | 150.1 Ų | 150.1 | 74% | 0.738 | 74% | 0.738 | S | S | * | * | trans | -71.6 | 143.5 | -163.5 | -76.1 | -99.5 | 0 | 0 | 0 | 117.9 | ||||
| 503 | K | 38.3 | Very low | 36.1 | Very low | 145 Ų | 145 | 147.4 Ų | 147.4 | 63% | 0.63 | 73% | 0.73 | S | S | * | * | -157.6 | 100.7 | 122.6 | -116.3 | 163.6 | 176.7 | 172.6 | 0 | 112.1 | E270 D271 | E270-K503 PolarHBondContact O-NZ 2.99Å; D271-K503 IonicContact OD2-NZ 3.36Å; D271-K503 PolarHBondContact OD2-NZ 3.41Å | |||
| 504 | K | 36.7 | Very low | 35.8 | Very low | 189 Ų | 189 | 147.8 Ų | 147.8 | 82% | 0.822 | 73% | 0.733 | S | S | * | * | trans | -63.4 | 142.1 | 168.3 | -70.1 | 174.8 | -179 | 169.3 | 0 | 110.2 | ||||
| 505 | K | 35 | Very low | 35.5 | Very low | 188 Ų | 188 | 149.6 Ų | 149.6 | 82% | 0.817 | 74% | 0.736 | S | S | * | * | trans | -142.8 | 122.7 | 153.9 | -124.3 | 174.7 | -175.2 | 177.9 | 0 | 110.5 | ||||
| 506 | A | 33.6 | Very low | 35.2 | Very low | 82 Ų | 82 | 154.5 Ų | 154.5 | 68% | 0.678 | 75% | 0.746 | S | S | * | * | trans | -117.1 | 126.8 | 177 | 0 | 0 | 0 | 0 | 0 | 109.4 | ||||
| 507 | Y | 35 | Very low | 34.9 | Very low | 188 Ų | 188 | 156.8 Ų | 156.8 | 74% | 0.737 | 76% | 0.758 | S | S | * | * | trans | -151.5 | 128 | 162.4 | -79.3 | -91.6 | 0 | 0 | 0 | 103.3 | D509 | Y507-D509 WeakPolarHBondContact CD1-OD2 3.5Š| ||
| 508 | V | 33.7 | Very low | 34.7 | Very low | 121 Ų | 121 | 156.2 Ų | 156.2 | 73% | 0.733 | 76% | 0.761 | S | S | * | * | cis | 63.8 | 49.9 | 10.9 | -156.7 | 0 | 0 | 0 | 0 | 114.1 | ||||
| 509 | D | 38.6 | Very low | 34.6 | Very low | 130 Ų | 130 | 153.5 Ų | 153.5 | 70% | 0.695 | 76% | 0.761 | S | S | * | * | trans | -128.5 | 122.5 | 139.2 | -79.7 | -57.8 | 0 | 0 | 0 | 107.7 | Y507 | Y507-D509 WeakPolarHBondContact CD1-OD2 3.5Š| ||
| 510 | K | 34.3 | Very low | 34.5 | Very low | 165 Ų | 165 | 152.6 Ų | 152.6 | 72% | 0.717 | 77% | 0.765 | S | S | * | * | cis | 95.8 | 95 | 17.5 | -161.8 | -177.1 | -177.4 | -179.3 | 0 | 114.4 | ||||
| 511 | K | 31.3 | Very low | 34.4 | Very low | 175 Ų | 175 | 153.2 Ų | 153.2 | 76% | 0.761 | 76% | 0.764 | S | S | * | * | trans | 68.4 | 144.9 | 158.5 | -76.4 | -174.9 | 172 | -178.2 | 0 | 118.4 | ||||
| 512 | K | 30.9 | Very low | 34.6 | Very low | 176 Ų | 176 | 155 Ų | 155 | 77% | 0.765 | 76% | 0.758 | S | S | * | * | trans | 67.6 | 152.7 | 151.2 | -74.8 | 178.5 | 168.1 | -152.5 | 0 | 114.9 | ||||
| 513 | I | 32.7 | Very low | 34.7 | Very low | 132 Ų | 132 | 158.1 Ų | 158.1 | 68% | 0.677 | 76% | 0.759 | S | S | * | * | cis | -155 | 154.2 | 5 | -113.5 | 151 | 0 | 0 | 0 | 104.7 | ||||
| 514 | D | 34.1 | Very low | 34.9 | Very low | 140 Ų | 140 | 161.3 Ų | 161.3 | 75% | 0.749 | 77% | 0.773 | S | S | * | * | cis | -155.7 | -175.9 | -21.5 | -97.6 | -4.3 | 0 | 0 | 0 | 107.3 | ||||
| 515 | E | 32.5 | Very low | 35 | Very low | 176 Ų | 176 | 161.9 Ų | 161.9 | 82% | 0.822 | 78% | 0.776 | S | S | * | * | trans | -67.5 | 132.2 | 176.1 | -58.4 | 171.9 | 107.8 | 0 | 0 | 113.1 | ||||
| 516 | K | 31.7 | Very low | 35.1 | Very low | 199 Ų | 199 | 156.2 Ų | 156.2 | 87% | 0.865 | 77% | 0.771 | S | S | * | * | trans | -166.3 | 110.4 | 143.7 | -113.7 | 165.7 | -174.3 | 178.4 | 0 | 113.3 | ||||
| 517 | N | 31.8 | Very low | 35.5 | Very low | 171 Ų | 171 | 158.5 Ų | 158.5 | 91% | 0.914 | 78% | 0.776 | S | S | * | * | S | Bend | trans | -173.3 | 79.3 | 141.2 | -100 | -5.6 | 0 | 0 | 0 | 107.3 | ||
| 518 | K | 31.8 | Very low | 35.7 | Very low | 166 Ų | 166 | 155.5 Ų | 155.5 | 72% | 0.722 | 77% | 0.773 | S | S | * | * | trans | -151.6 | 149.9 | -179.1 | -109.4 | -169.9 | -178.8 | -179.2 | 0 | 107.3 | ||||
| 519 | D | 34.1 | Very low | 36 | Very low | 137 Ų | 137 | 157.1 Ų | 157.1 | 73% | 0.733 | 77% | 0.77 | S | S | * | * | trans | 64.9 | 73.4 | 157.5 | -42 | -24.3 | 0 | 0 | 0 | 116.2 | D521 | D519-D521 VanDerWaalsContact C-N 3.35Å; D519-D521 PolarHBondContact O-N 3.41Å | ||
| 520 | D | 36.1 | Very low | 35.9 | Very low | 179 Ų | 179 | 158.3 Ų | 158.3 | 96% | 0.957 | 77% | 0.769 | S | S | * | * | trans | -82.6 | 81.2 | 149.1 | -83.2 | -47.9 | 0 | 0 | 0 | 108.6 | ||||
| 521 | D | 36.8 | Very low | 36.1 | Very low | 156 Ų | 156 | 156.2 Ų | 156.2 | 83% | 0.834 | 76% | 0.761 | S | S | * | * | trans | -132 | 110.5 | 174.3 | -152 | -11 | 0 | 0 | 0 | 109.6 | D519 | D519-D521 VanDerWaalsContact C-N 3.35Å; D519-D521 PolarHBondContact O-N 3.41Å | ||
| 522 | D | 39.8 | Very low | 36.5 | Very low | 102 Ų | 102 | 154.6 Ų | 154.6 | 55% | 0.545 | 76% | 0.761 | S | S | . | * | trans | -152.9 | 127.1 | -156.6 | -160.8 | 61.6 | 0 | 0 | 0 | 109.3 | ||||
| 523 | R | 41.1 | Very low | 36.7 | Very low | 204 Ų | 204 | 153.8 Ų | 153.8 | 77% | 0.77 | 77% | 0.765 | S | S | * | * | cis | -169.4 | 147.6 | -2 | -138.7 | -178.7 | -160.8 | 156.2 | -3.3 | 110.1 | ||||
| 524 | K | 41.7 | Very low | 37 | Very low | 212 Ų | 212 | 154.6 Ų | 154.6 | 92% | 0.922 | 77% | 0.771 | S | S | * | * | trans | -161 | 153.1 | 146.4 | -128.1 | 171 | -178.2 | 176.9 | 0 | 113.3 | ||||
| 525 | K | 38.9 | Very low | 37.2 | Very low | 201 Ų | 201 | 153.1 Ų | 153.1 | 87% | 0.874 | 76% | 0.763 | S | S | * | * | trans | -130.8 | 152 | -176.9 | -78.9 | -172.5 | 172.3 | -173.6 | 0 | 112.5 | ||||
| 526 | G | 37.2 | Very low | 37.4 | Very low | 69 Ų | 69 | 152.9 Ų | 152.9 | 71% | 0.711 | 76% | 0.759 | S | S | * | * | trans | 176.3 | 119.1 | 161 | 0 | 0 | 0 | 0 | 0 | 107.6 | ||||
| 527 | V | 41.5 | Very low | 37.6 | Very low | 129 Ų | 129 | 151.7 Ų | 151.7 | 78% | 0.782 | 75% | 0.754 | S | S | * | * | cis | 77.2 | 116.3 | 44.9 | -180 | 0 | 0 | 0 | 0 | 111 | ||||
| 528 | D | 40.4 | Very low | 37.8 | Very low | 126 Ų | 126 | 150.9 Ų | 150.9 | 67% | 0.674 | 74% | 0.742 | S | S | * | * | cis | -153 | 140.5 | -0.9 | -126 | 39.2 | 0 | 0 | 0 | 109.7 | ||||
| 529 | K | 38.3 | Very low | 38.3 | Very low | 155 Ų | 155 | 148.7 Ų | 148.7 | 67% | 0.674 | 74% | 0.738 | S | S | * | * | 78.8 | 115.7 | 94.1 | -176.9 | -172.3 | 176.5 | -177.2 | 0 | 116.9 | |||||
| 530 | K | 37.9 | Very low | 38.4 | Very low | 155 Ų | 155 | 145.9 Ų | 145.9 | 67% | 0.674 | 73% | 0.734 | S | S | * | * | trans | 171.8 | 142.7 | 144.7 | -95.1 | -161 | 148.7 | -75 | 0 | 108.3 | ||||
| 531 | E | 36.9 | Very low | 38.6 | Very low | 121 Ų | 121 | 144.1 Ų | 144.1 | 57% | 0.565 | 73% | 0.725 | S | S | * | * | 71.2 | 126.3 | 52.9 | -65.4 | 165.9 | -161.1 | 0 | 0 | 110.6 | |||||
| 532 | D | 40.1 | Very low | 38.6 | Very low | 141 Ų | 141 | 143.6 Ų | 143.6 | 75% | 0.754 | 72% | 0.717 | S | S | * | * | cis | -146.5 | 179.4 | 14.4 | -73.9 | -56.6 | 0 | 0 | 0 | 113.5 | ||||
| 533 | D | 36.3 | Very low | 38.6 | Very low | 159 Ų | 159 | 145.7 Ų | 145.7 | 85% | 0.85 | 72% | 0.722 | S | S | * | * | trans | -80.5 | -178.8 | 175.4 | -82.1 | -69.4 | 0 | 0 | 0 | 114.7 | ||||
| 534 | D | 38.4 | Very low | 38.6 | Very low | 149 Ų | 149 | 143.7 Ų | 143.7 | 80% | 0.797 | 72% | 0.718 | S | S | * | * | trans | 115.7 | 144.3 | 136.1 | -104.9 | -33.5 | 0 | 0 | 0 | 123.9 | ||||
| 535 | D | 38.4 | Very low | 38.5 | Very low | 109 Ų | 109 | 138.9 Ų | 138.9 | 58% | 0.583 | 70% | 0.703 | S | S | * | * | trans | 50.7 | 103.7 | 160 | -95.5 | -15.5 | 0 | 0 | 0 | 126.1 | ||||
| 536 | K | 36.5 | Very low | 38.6 | Very low | 170 Ų | 170 | 136.3 Ų | 136.3 | 74% | 0.739 | 70% | 0.699 | S | S | * | * | 44.3 | 124.6 | 110.7 | -69.1 | -171.2 | -154.9 | 80.5 | 0 | 121.4 | |||||
| 537 | K | 36.6 | Very low | 38.7 | Very low | 174 Ų | 174 | 136 Ų | 136 | 76% | 0.757 | 70% | 0.696 | S | S | * | * | 89.6 | 132.5 | 114 | 179.3 | -177.7 | 179.4 | -175.5 | 0 | 119.6 | |||||
| 538 | K | 36.1 | Very low | 38.8 | Very low | 154 Ų | 154 | 135.9 Ų | 135.9 | 67% | 0.67 | 69% | 0.691 | S | S | * | * | trans | 70.8 | 154.6 | 164.2 | -78.4 | 176.6 | 143.2 | -71.1 | 0 | 115.8 | ||||
| 539 | D | 40.5 | Very low | 38.8 | Very low | 120 Ų | 120 | 137.3 Ų | 137.3 | 64% | 0.642 | 69% | 0.691 | S | S | * | * | cis | -142.5 | 154.7 | -3 | -104.6 | -39.1 | 0 | 0 | 0 | 111.2 | ||||
| 540 | A | 36.9 | Very low | 39.1 | Very low | 78 Ų | 78 | 138 Ų | 138 | 65% | 0.645 | 69% | 0.694 | S | S | * | * | trans | 35.6 | 140 | 137.7 | 0 | 0 | 0 | 0 | 0 | 125.6 | ||||
| 541 | D | 39.8 | Very low | 39.2 | Very low | 142 Ų | 142 | 137.6 Ų | 137.6 | 76% | 0.759 | 69% | 0.692 | S | S | * | * | trans | 67 | 126.1 | 141 | -64.7 | -33.3 | 0 | 0 | 0 | 124.4 | ||||
| 542 | E | 38.2 | Very low | 39.4 | Very low | 145 Ų | 145 | 137.3 Ų | 137.3 | 68% | 0.678 | 69% | 0.694 | S | S | * | * | trans | 55.9 | 142.3 | 136.8 | -59.2 | -156.2 | 157.2 | 0 | 0 | 121.2 | ||||
| 543 | K | 39.7 | Very low | 39.3 | Very low | 146 Ų | 146 | 136.7 Ų | 136.7 | 64% | 0.635 | 70% | 0.696 | S | S | * | * | cis | -169.5 | 159.9 | -0 | -122.3 | 174 | -166.2 | 145.3 | 0 | 110 | ||||
| 544 | K | 39.6 | Very low | 39.5 | Very low | 162 Ų | 162 | 135.5 Ų | 135.5 | 70% | 0.704 | 69% | 0.689 | S | S | * | * | trans | 70.1 | 151 | 151.4 | -67.4 | -179.2 | 142.6 | -66 | 0 | 118.6 | ||||
| 545 | D | 40.5 | Very low | 39.5 | Very low | 112 Ų | 112 | 134.1 Ų | 134.1 | 60% | 0.599 | 68% | 0.682 | S | S | * | * | cis | -147.9 | 153 | -8.2 | -99.6 | -28.1 | 0 | 0 | 0 | 111.6 | ||||
| 546 | D | 41.4 | Very low | 39.4 | Very low | 147 Ų | 147 | 137.4 Ų | 137.4 | 79% | 0.786 | 69% | 0.691 | S | S | * | * | trans | 31.3 | 139.6 | 157.1 | -68.8 | -45.2 | 0 | 0 | 0 | 124.7 | ||||
| 547 | G | 38.5 | Very low | 39.3 | Very low | 63 Ų | 63 | 136.9 Ų | 136.9 | 65% | 0.649 | 69% | 0.689 | S | S | * | * | cis | 158.2 | 172.1 | -10.1 | 0 | 0 | 0 | 0 | 0 | 117.4 | ||||
| 548 | N | 43.6 | Very low | 39.3 | Very low | 126 Ų | 126 | 138.4 Ų | 138.4 | 67% | 0.674 | 70% | 0.695 | S | S | * | * | trans | 71.8 | 140.9 | 160.3 | -77.7 | -44.5 | 0 | 0 | 0 | 119.7 | ||||
| 549 | K | 41.5 | Very low | 39.3 | Very low | 155 Ų | 155 | 137.4 Ų | 137.4 | 67% | 0.674 | 69% | 0.693 | S | S | * | * | cis | -166.1 | 128.5 | -5.3 | -142.6 | 166.1 | -159.3 | 124.7 | 0 | 115 | ||||
| 550 | K | 43 | Very low | 39.1 | Very low | 169 Ų | 169 | 138.5 Ų | 138.5 | 74% | 0.735 | 70% | 0.699 | S | S | * | * | trans | 59.8 | 156.5 | 141.2 | -72.6 | -175.4 | 175.7 | -177.6 | 0 | 120.3 | ||||
| 551 | K | 41.4 | Very low | 39.3 | Very low | 148 Ų | 148 | 141.4 Ų | 141.4 | 64% | 0.643 | 70% | 0.704 | S | S | * | * | cis | -153.4 | 150 | 7.1 | -139 | 171.7 | 177.5 | -68.8 | 0 | 114.7 | ||||
| 552 | D | 40.3 | Very low | 39.3 | Very low | 114 Ų | 114 | 139 Ų | 139 | 61% | 0.61 | 69% | 0.691 | S | S | * | * | trans | -13.9 | 146.6 | 163.3 | -20.1 | -31 | 0 | 0 | 0 | 119.9 | ||||
| 553 | V | 37.7 | Very low | 39.4 | Very low | 129 Ų | 129 | 136 Ų | 136 | 78% | 0.782 | 68% | 0.675 | S | S | * | * | cis | 95.6 | 125.8 | 4.4 | -169.5 | 0 | 0 | 0 | 0 | 119.4 | ||||
| 554 | D | 40.7 | Very low | 39.3 | Very low | 133 Ų | 133 | 133.5 Ų | 133.5 | 71% | 0.711 | 66% | 0.664 | S | S | * | * | trans | 80.2 | 117.8 | 152.3 | -83.8 | -36 | 0 | 0 | 0 | 128.8 | ||||
| 555 | N | 38.3 | Very low | 39.3 | Very low | 121 Ų | 121 | 130 Ų | 130 | 65% | 0.647 | 65% | 0.654 | S | S | * | * | 41.8 | 113.8 | 117.7 | -86.1 | -56.7 | 0 | 0 | 0 | 124.5 | |||||
| 556 | K | 37.4 | Very low | 39.1 | Very low | 178 Ų | 178 | 129.4 Ų | 129.4 | 77% | 0.774 | 65% | 0.65 | S | S | * | * | 61.7 | 109.3 | 98.1 | -169.2 | -179.8 | -178.4 | 179.7 | 0 | 120.9 | |||||
| 557 | K | 33.4 | Very low | 39.1 | Very low | 158 Ų | 158 | 127.7 Ų | 127.7 | 69% | 0.687 | 64% | 0.641 | S | S | * | * | trans | 53.2 | 116.9 | 137.9 | -163 | -168.6 | -176.8 | -145.3 | 0 | 119.2 | E559 | K557-E559 IonicContact NZ-OE1 3.12Å; K557-E559 PolarHBondContact NZ-OE1 2.95Å | ||
| 558 | K | 37 | Very low | 39.2 | Very low | 206 Ų | 206 | 131.5 Ų | 131.5 | 90% | 0.896 | 64% | 0.64 | S | S | * | * | trans | -115.3 | 171.6 | 148.6 | -92.4 | -172.5 | 175 | -177.9 | 0 | 111.3 | ||||
| 559 | E | 36.5 | Very low | 38.9 | Very low | 134 Ų | 134 | 133.9 Ų | 133.9 | 63% | 0.626 | 64% | 0.644 | S | S | * | * | trans | -124.1 | 154.8 | -168.9 | -55.5 | 178.3 | 138.4 | 0 | 0 | 109.8 | K557 | K557-E559 IonicContact NZ-OE1 3.12Å; K557-E559 PolarHBondContact NZ-OE1 2.95Å | ||
| 560 | N | 35.7 | Very low | 38.8 | Very low | 142 Ų | 142 | 133.3 Ų | 133.3 | 76% | 0.759 | 64% | 0.642 | S | S | * | * | trans | 63.8 | 159.6 | 160.5 | -56.7 | -1.1 | 0 | 0 | 0 | 116.2 | ||||
| 561 | D | 40.3 | Very low | 38.7 | Very low | 140 Ų | 140 | 130.2 Ų | 130.2 | 75% | 0.749 | 63% | 0.633 | S | S | * | * | cis | -150.8 | -172.9 | 12.6 | -136.7 | -42.5 | 0 | 0 | 0 | 112.4 | ||||
| 562 | D | 41.3 | Very low | 38.7 | Very low | 91 Ų | 91 | 130.5 Ų | 130.5 | 49% | 0.487 | 64% | 0.642 | S | S | . | * | trans | 79.9 | 177.6 | 149.4 | -125.5 | -50.9 | 0 | 0 | 0 | 122.3 | K633 K634 | D562-K633 PolarHBondContact O-NZ 3.34Å; D562-K634 IonicContact OD1-NZ 2.7Å; D562-K634 PolarHBondContact OD1-NZ 3.44Å | ||
| 563 | K | 40.2 | Very low | 38.6 | Very low | 81 Ų | 81 | 131 Ų | 131 | 35% | 0.352 | 65% | 0.645 | S | S | . | * | trans | -149.1 | 150.5 | -140.3 | -56.5 | 123.2 | 97.7 | -167.5 | 0 | 116 | K633 K634 D635 | K563-K633 HydrophobicContact CB-CB 4.19Å; K563-K633 HydrophobicContact CB-CD 3.71Å; K563-K633 HydrophobicContact CB-CG 4.13Å; K563-K633 HydrophobicContact CG-CD 3.99Å; K563-K633 HydrophobicContact CG-CG 4.28Å; K563-K634 HydrophobicContact CB-CD 3.63Å; K563-K634 HydrophobicContact CB-CG 3.31Å; K563-K634 HydrophobicContact CD-CG 4.34Å; K563-K634 HydrophobicContact CG-CG 4.19Å; K563-K634 WeakPolarHBondContact O-CD 3.37Å; K563-D635 WeakPolarHBondContact CE-OD1 3.45Å; K563-D635 VanDerWaalsContact CE-OD2 3.24Å; K563-D635 WeakPolarHBondContact CE-OD2 3.21Å; K563-D635 IonicContact NZ-OD1 2.67Å; K563-D635 PolarHBondContact NZ-OD1 3.25Å; K563-D635 IonicContact NZ-OD2 2.86Å; K563-D635 PolarHBondContact NZ-OD2 3.11Å | ||
| 564 | K | 36.8 | Very low | 38.7 | Very low | 94 Ų | 94 | 131 Ų | 131 | 41% | 0.409 | 64% | 0.64 | S | S | . | * | trans | 64.4 | 159.7 | 175.6 | -102.8 | 169 | 154.6 | 156.6 | 0 | 115.2 | K632 K633 K634 | K564-K632 WeakPolarHBondContact CE-O 3.48Å; K564-K632 HydrophobicContact CG-CB 4.26Å; K564-K632 VanDerWaalsContact CG-O 3.26Å; K564-K632 WeakPolarHBondContact CG-O 3.48Å; K564-K633 HydrophobicContact CB-CB 4.47Å; K564-K633 HydrophobicContact CD-CB 4.46Å; K564-K633 VanDerWaalsContact CD-O 3.28Å; K564-K633 WeakPolarHBondContact CD-O 3.48Å; K564-K633 WeakPolarHBondContact CE-O 3.08Å; K564-K633 HydrophobicContact CG-CB 3.85Å; K564-K633 PolarHBondContact NZ-O 2.76Å; K564-K634 HydrophobicContact CB-CD 4.08Å; K564-K634 HydrophobicContact CB-CG 4.08Å; K564-K634 HydrophobicContact CD-CB 3.72Å; K564-K634 HydrophobicContact CD-CD 4.4Å; K564-K634 HydrophobicContact CD-CG 3.9Å; K564-K634 HydrophobicContact CG-CG 4.28Å; K564-K634 PolarHBondContact NZ-O 3.42Å | ||
| 565 | D | 39.8 | Very low | 38.7 | Very low | 90 Ų | 90 | 131.4 Ų | 131.4 | 48% | 0.481 | 64% | 0.638 | S | S | . | * | cis | -140.3 | -161 | 4.8 | -141.9 | -53.7 | 0 | 0 | 0 | 111.8 | ||||
| 566 | N | 37.1 | Very low | 38.7 | Very low | 98 Ų | 98 | 133.2 Ų | 133.2 | 52% | 0.524 | 64% | 0.64 | S | S | . | * | trans | -63.8 | 168.3 | 172.6 | -70.5 | -92.9 | 0 | 0 | 0 | 112.2 | ||||
| 567 | D | 40.9 | Very low | 38.9 | Very low | 112 Ų | 112 | 130.7 Ų | 130.7 | 60% | 0.599 | 64% | 0.635 | S | S | * | * | cis | -173.2 | 161.1 | 43.8 | -165.6 | 11.2 | 0 | 0 | 0 | 113.8 | ||||
| 568 | K | 40.5 | Very low | 39.3 | Very low | 143 Ų | 143 | 129.5 Ų | 129.5 | 62% | 0.622 | 64% | 0.636 | S | S | * | * | trans | 40.1 | 124.1 | 155.7 | -82.6 | 162.2 | -158.9 | 72.8 | 0 | 123.7 | ||||
| 569 | K | 38.1 | Very low | 39.9 | Very low | 175 Ų | 175 | 127.4 Ų | 127.4 | 76% | 0.761 | 63% | 0.634 | S | S | * | * | 70 | 155.8 | 127.6 | -69 | -179.3 | 178.2 | 180 | 0 | 118.6 | |||||
| 570 | K | 38.1 | Very low | 40.2 | Very low | 144 Ų | 144 | 130 Ų | 130 | 63% | 0.626 | 64% | 0.644 | S | S | * | * | cis | -158 | 156.8 | 2.5 | -129.6 | -177.9 | 158 | -71.1 | 0 | 110.9 | ||||
| 571 | D | 40.4 | Very low | 40.4 | Very low | 103 Ų | 103 | 132.1 Ų | 132.1 | 55% | 0.551 | 65% | 0.646 | S | S | * | * | trans | 60.6 | 159.5 | 150.2 | -51.2 | -27.5 | 0 | 0 | 0 | 122.7 | ||||
| 572 | D | 43.4 | Very low | 40.4 | Very low | 154 Ų | 154 | 132 Ų | 132 | 82% | 0.824 | 65% | 0.645 | S | S | * | * | trans | 55.8 | 141.3 | 157.4 | -52.3 | -25.8 | 0 | 0 | 0 | 121.4 | ||||
| 573 | N | 38.1 | Very low | 40.4 | Very low | 126 Ų | 126 | 134.5 Ų | 134.5 | 67% | 0.674 | 66% | 0.658 | S | S | * | * | cis | 172.1 | 167.8 | -42.4 | -178.8 | 46.3 | 0 | 0 | 0 | 105.8 | ||||
| 574 | D | 38.7 | Very low | 40.2 | Very low | 127 Ų | 127 | 134.4 Ų | 134.4 | 68% | 0.679 | 67% | 0.673 | S | S | * | * | trans | 72.5 | 108 | 166.2 | -65 | -37.8 | 0 | 0 | 0 | 121 | ||||
| 575 | E | 40.7 | Very low | 40.2 | Very low | 143 Ų | 143 | 138.7 Ų | 138.7 | 67% | 0.668 | 69% | 0.694 | S | S | * | * | 97.9 | 140.5 | 120.4 | -86.4 | -151.7 | 110.2 | 0 | 0 | 124.2 | |||||
| 576 | K | 39.2 | Very low | 40.6 | Very low | 158 Ų | 158 | 142.4 Ų | 142.4 | 69% | 0.687 | 71% | 0.714 | S | S | * | * | trans | 71.6 | 142.1 | 155.3 | -70.1 | 163.6 | 171.7 | 68.6 | 0 | 119.4 | ||||
| 577 | N | 40.3 | Very low | 40.6 | Very low | 125 Ų | 125 | 145.8 Ų | 145.8 | 67% | 0.668 | 72% | 0.724 | S | S | * | * | cis | -165.5 | 170.1 | -27.8 | -155.5 | 35 | 0 | 0 | 0 | 110.3 | ||||
| 578 | D | 42.6 | Very low | 40.4 | Very low | 134 Ų | 134 | 149.5 Ų | 149.5 | 72% | 0.717 | 74% | 0.735 | S | S | * | * | trans | 65.3 | 135.8 | 164.2 | -54.7 | -54.5 | 0 | 0 | 0 | 116 | ||||
| 579 | D | 48.7 | Very low | 40.1 | Very low | 161 Ų | 161 | 148.3 Ų | 148.3 | 86% | 0.861 | 74% | 0.739 | S | S | * | * | cis | -140.5 | 176.1 | 47 | -144.9 | -27.9 | 0 | 0 | 0 | 113.7 | ||||
| 580 | K | 43.6 | Very low | 40.2 | Very low | 189 Ų | 189 | 147.1 Ų | 147.1 | 82% | 0.822 | 74% | 0.741 | S | S | * | * | trans | -139.4 | -179.3 | -159.8 | -141.3 | 177 | -172.5 | 174.4 | 0 | 115.6 | ||||
| 581 | K | 39 | Very low | 40.1 | Very low | 187 Ų | 187 | 143.4 Ų | 143.4 | 81% | 0.813 | 74% | 0.744 | S | S | * | * | trans | 81.7 | 143.5 | 158.6 | 177.1 | -161.9 | 179.3 | -175 | 0 | 117.3 | ||||
| 582 | L | 40.4 | Very low | 39.9 | Very low | 138 Ų | 138 | 145.6 Ų | 145.6 | 72% | 0.723 | 76% | 0.756 | S | S | * | * | cis | -165.7 | 170.8 | -25.8 | -92.8 | -176.3 | 0 | 0 | 0 | 104.4 | ||||
| 583 | D | 41.8 | Very low | 39.8 | Very low | 143 Ų | 143 | 143 Ų | 143 | 77% | 0.765 | 74% | 0.742 | S | S | * | * | cis | -153.9 | -169.9 | 11 | -135.7 | -32 | 0 | 0 | 0 | 111.1 | ||||
| 584 | A | 35.3 | Very low | 39.9 | Very low | 79 Ų | 79 | 144.7 Ų | 144.7 | 65% | 0.653 | 74% | 0.743 | S | S | * | * | trans | -143.9 | 179.7 | 170.4 | 0 | 0 | 0 | 0 | 0 | 114.2 | ||||
| 585 | E | 37.7 | Very low | 39.9 | Very low | 184 Ų | 184 | 147 Ų | 147 | 86% | 0.86 | 75% | 0.747 | S | S | * | * | trans | 72 | 130.3 | 168.9 | -49.9 | -157 | 128.9 | 0 | 0 | 120.3 | ||||
| 586 | D | 47.2 | Very low | 39.8 | Very low | 167 Ų | 167 | 149 Ų | 149 | 89% | 0.893 | 75% | 0.754 | S | S | * | * | -159.2 | 167.5 | 118.7 | -152.8 | -11.5 | 0 | 0 | 0 | 110.6 | |||||
| 587 | K | 37.5 | Very low | 39.6 | Very low | 169 Ų | 169 | 148.6 Ų | 148.6 | 74% | 0.735 | 76% | 0.764 | S | S | * | * | trans | -167.4 | 109.2 | -155.8 | -179.7 | -175.4 | -169.3 | 172.2 | 0 | 114.1 | ||||
| 588 | K | 37.1 | Very low | 39.4 | Very low | 190 Ų | 190 | 146 Ų | 146 | 83% | 0.826 | 77% | 0.768 | S | S | * | * | trans | 160.3 | 151 | 146.2 | -92.2 | 158 | -177.6 | 175.6 | 0 | 115.1 | ||||
| 589 | T | 34.7 | Very low | 39.1 | Very low | 118 Ų | 118 | 145.6 Ų | 145.6 | 72% | 0.724 | 77% | 0.765 | S | S | * | * | trans | 58.1 | 149.9 | 146.5 | 50.3 | 0 | 0 | 0 | 0 | 120.4 | ||||
| 590 | D | 39.1 | Very low | 38.7 | Very low | 150 Ų | 150 | 145.8 Ų | 145.8 | 80% | 0.802 | 76% | 0.758 | S | S | * | * | cis | -152.9 | 168.2 | 14.7 | -110.3 | -37.7 | 0 | 0 | 0 | 113.1 | ||||
| 591 | G | 36.4 | Very low | 38.4 | Very low | 66 Ų | 66 | 146.4 Ų | 146.4 | 68% | 0.68 | 76% | 0.761 | S | S | * | * | trans | 62.7 | 108.2 | 156.3 | 0 | 0 | 0 | 0 | 0 | 119.9 | ||||
| 592 | N | 37.2 | Very low | 38.2 | Very low | 150 Ų | 150 | 143.6 Ų | 143.6 | 80% | 0.802 | 76% | 0.755 | S | S | * | * | 61.1 | 124 | 73.8 | -160.1 | 50.1 | 0 | 0 | 0 | 113.6 | |||||
| 593 | D | 39.7 | Very low | 38.2 | Very low | 99 Ų | 99 | 143 Ų | 143 | 53% | 0.529 | 75% | 0.752 | S | S | . | * | -169.4 | 136.5 | 77.4 | -157.5 | 25.6 | 0 | 0 | 0 | 116.8 | |||||
| 594 | K | 41.2 | Very low | 38.1 | Very low | 161 Ų | 161 | 142.9 Ų | 142.9 | 70% | 0.7 | 75% | 0.752 | S | S | * | * | trans | 59.5 | 156.9 | 157.7 | -71.5 | 165.7 | -169.4 | 77.7 | 0 | 119.1 | ||||
| 595 | K | 39.4 | Very low | 38.3 | Very low | 175 Ų | 175 | 144.8 Ų | 144.8 | 76% | 0.761 | 75% | 0.751 | S | S | * | * | cis | -163.5 | 133.6 | 27.6 | -154.3 | 165.4 | -175.9 | 173.3 | 0 | 114.9 | ||||
| 596 | K | 37.9 | Very low | 38.4 | Very low | 186 Ų | 186 | 143.8 Ų | 143.8 | 81% | 0.809 | 74% | 0.744 | S | S | * | * | trans | 57.9 | 131.7 | 160.9 | -69.3 | -179.6 | 174.7 | -167.1 | 0 | 119.1 | ||||
| 597 | V | 34 | Very low | 38 | Very low | 149 Ų | 149 | 145.1 Ų | 145.1 | 90% | 0.903 | 74% | 0.742 | S | S | * | * | cis | 94.8 | 121.4 | 14.8 | -174.6 | 0 | 0 | 0 | 0 | 116.8 | ||||
| 598 | G | 36.2 | Very low | 38 | Very low | 72 Ų | 72 | 144.7 Ų | 144.7 | 74% | 0.742 | 74% | 0.74 | S | S | * | * | trans | 132.1 | 127.2 | 163.8 | 0 | 0 | 0 | 0 | 0 | 113.5 | ||||
| 599 | D | 37.2 | Very low | 38.2 | Very low | 125 Ų | 125 | 142.4 Ų | 142.4 | 67% | 0.668 | 74% | 0.737 | S | S | * | * | cis | 150 | 148 | -20.9 | 172.5 | 37.1 | 0 | 0 | 0 | 108 | ||||
| 600 | K | 39.4 | Very low | 38.4 | Very low | 165 Ų | 165 | 143.2 Ų | 143.2 | 72% | 0.717 | 74% | 0.736 | S | S | * | * | trans | 69.4 | 154.3 | -176.4 | -68.3 | 156.2 | -177.8 | 57.3 | 0 | 115.5 | ||||
| 601 | K | 39.2 | Very low | 38.6 | Very low | 201 Ų | 201 | 142 Ų | 142 | 87% | 0.874 | 73% | 0.73 | S | S | * | * | cis | -138.3 | -173.2 | 11.2 | -143.3 | 172.6 | -178.4 | -173.1 | 0 | 112.4 | ||||
| 602 | N | 34.6 | Very low | 38.7 | Very low | 129 Ų | 129 | 146.8 Ų | 146.8 | 69% | 0.69 | 73% | 0.732 | S | S | * | * | trans | -142.2 | 168.7 | -150.4 | -150.7 | 47.4 | 0 | 0 | 0 | 112.7 | ||||
| 603 | D | 39.1 | Very low | 38.7 | Very low | 124 Ų | 124 | 147.5 Ų | 147.5 | 66% | 0.663 | 73% | 0.728 | S | S | * | * | trans | 79.7 | 137.8 | 155.7 | -55 | -49.9 | 0 | 0 | 0 | 123.3 | ||||
| 604 | D | 39.6 | Very low | 38.6 | Very low | 141 Ų | 141 | 149.3 Ų | 149.3 | 75% | 0.754 | 73% | 0.731 | S | S | * | * | trans | 61.5 | 155.6 | 151.7 | -67.4 | -37.1 | 0 | 0 | 0 | 121.3 | ||||
| 605 | D | 40.9 | Very low | 38.7 | Very low | 120 Ų | 120 | 146.3 Ų | 146.3 | 64% | 0.642 | 72% | 0.723 | S | S | * | * | cis | -145.9 | -172.9 | 11.5 | -150.8 | -16.8 | 0 | 0 | 0 | 114 | ||||
| 606 | K | 40 | Very low | 38.7 | Very low | 162 Ų | 162 | 145.2 Ų | 145.2 | 70% | 0.704 | 72% | 0.721 | S | S | * | * | trans | -59.5 | 172 | 177.8 | -60.8 | 156.9 | -157.6 | 77.1 | 0 | 112.9 | ||||
| 607 | K | 38.5 | Very low | 38.8 | Very low | 196 Ų | 196 | 143.4 Ų | 143.4 | 85% | 0.852 | 72% | 0.719 | S | S | * | * | cis | -164.5 | -175.6 | 38.6 | -151.7 | 171 | 177.2 | -172.1 | 0 | 113.4 | ||||
| 608 | K | 37.2 | Very low | 39.1 | Very low | 160 Ų | 160 | 143.6 Ų | 143.6 | 70% | 0.696 | 71% | 0.711 | S | S | * | * | trans | -86.2 | 169.1 | -172.5 | -56.9 | 177 | 173 | -164.9 | 0 | 115.2 | ||||
| 609 | D | 40 | Very low | 39.2 | Very low | 142 Ų | 142 | 144.3 Ų | 144.3 | 76% | 0.759 | 70% | 0.698 | S | S | * | * | 165.2 | 121.1 | 111.6 | -74.7 | -26.4 | 0 | 0 | 0 | 107.7 | |||||
| 610 | D | 40.6 | Very low | 39.4 | Very low | 134 Ų | 134 | 145.1 Ų | 145.1 | 72% | 0.717 | 70% | 0.695 | S | S | * | * | 89.6 | 91.5 | 54 | -93.2 | -32.1 | 0 | 0 | 0 | 115.7 | |||||
| 611 | D | 41.8 | Very low | 39.4 | Very low | 124 Ų | 124 | 145.2 Ų | 145.2 | 66% | 0.663 | 70% | 0.695 | S | S | * | * | trans | 179.7 | 125.5 | 140.2 | -102.4 | -20.8 | 0 | 0 | 0 | 112.5 | ||||
| 612 | K | 38.1 | Very low | 39.4 | Very low | 168 Ų | 168 | 146 Ų | 146 | 73% | 0.73 | 69% | 0.693 | S | S | * | * | 68.1 | 139.2 | 89.7 | -71.4 | -167.6 | -160.4 | 86.1 | 0 | 115.3 | |||||
| 613 | K | 38.7 | Very low | 39.7 | Very low | 164 Ų | 164 | 145 Ų | 145 | 71% | 0.713 | 69% | 0.688 | S | S | * | * | cis | -168 | 162.9 | 4.3 | -134.2 | -174.9 | 168.3 | -175.4 | 0 | 112.1 | ||||
| 614 | K | 37.2 | Very low | 39.6 | Very low | 138 Ų | 138 | 147.2 Ų | 147.2 | 60% | 0.6 | 69% | 0.694 | S | S | * | * | trans | 68 | 146.8 | 152 | -73.1 | -164 | 140.1 | -76.2 | 0 | 117.8 | E616 | K614-E616 IonicContact NZ-OE1 3.39Å; K614-E616 PolarHBondContact NZ-OE1 2.99Å | ||
| 615 | D | 42.6 | Very low | 39.6 | Very low | 97 Ų | 97 | 148.8 Ų | 148.8 | 52% | 0.519 | 69% | 0.694 | S | S | . | * | cis | -157.1 | 149.1 | 0.5 | -101.9 | -22.1 | 0 | 0 | 0 | 115.2 | ||||
| 616 | E | 39.6 | Very low | 39.4 | Very low | 153 Ų | 153 | 152.1 Ų | 152.1 | 72% | 0.715 | 70% | 0.703 | S | S | * | * | trans | 59.3 | 168.3 | 139.3 | -62.4 | 159.6 | -155.6 | 0 | 0 | 121.2 | K614 | K614-E616 IonicContact NZ-OE1 3.39Å; K614-E616 PolarHBondContact NZ-OE1 2.99Å | ||
| 617 | D | 41.3 | Very low | 39.4 | Very low | 147 Ų | 147 | 153.1 Ų | 153.1 | 79% | 0.786 | 71% | 0.707 | S | S | * | * | -155.8 | -168.6 | -99.7 | -114.5 | -61.6 | 0 | 0 | 0 | 108.6 | |||||
| 618 | E | 39 | Very low | 39.4 | Very low | 154 Ų | 154 | 150.6 Ų | 150.6 | 72% | 0.72 | 70% | 0.703 | S | S | * | * | cis | -153.6 | 148.6 | 7.9 | -139.6 | -159.2 | -150.7 | 0 | 0 | 110.4 | ||||
| 619 | D | 39.5 | Very low | 39.5 | Very low | 87 Ų | 87 | 148.6 Ų | 148.6 | 47% | 0.465 | 70% | 0.7 | S | S | . | * | 52.3 | 162.4 | 127.5 | -77.3 | 9.7 | 0 | 0 | 0 | 126.5 | |||||
| 620 | K | 39.5 | Very low | 39.4 | Very low | 141 Ų | 141 | 147.5 Ų | 147.5 | 61% | 0.613 | 69% | 0.694 | S | S | * | * | cis | -161.8 | 152.8 | -30.3 | -114.4 | 178.1 | -165.5 | 85 | 0 | 110.3 | ||||
| 621 | K | 39.7 | Very low | 39.3 | Very low | 168 Ų | 168 | 147.1 Ų | 147.1 | 73% | 0.73 | 69% | 0.688 | S | S | * | * | trans | 19 | 148.9 | 143 | -56.3 | 170.9 | -174.6 | -178 | 0 | 121.7 | ||||
| 622 | R | 39.7 | Very low | 39.1 | Very low | 217 Ų | 217 | 145.1 Ų | 145.1 | 82% | 0.819 | 67% | 0.673 | S | S | * | * | 174.9 | 126.7 | 103.6 | -90 | -165 | 122.2 | 135.4 | 4.6 | 111.3 | |||||
| 623 | D | 40.5 | Very low | 39.1 | Very low | 109 Ų | 109 | 143.2 Ų | 143.2 | 58% | 0.583 | 67% | 0.665 | S | S | * | * | 79.4 | 144.4 | 91.8 | -60.3 | 1.8 | 0 | 0 | 0 | 112.5 | |||||
| 624 | E | 38.1 | Very low | 39.1 | Very low | 169 Ų | 169 | 139.6 Ų | 139.6 | 79% | 0.79 | 65% | 0.649 | S | S | * | * | cis | -156.5 | -179.4 | -9.9 | -123 | -156.3 | 141.4 | 0 | 0 | 112.2 | ||||
| 625 | K | 38.5 | Very low | 39.3 | Very low | 175 Ų | 175 | 136.8 Ų | 136.8 | 76% | 0.761 | 64% | 0.641 | S | S | * | * | trans | -70.2 | 146.8 | -178.7 | -56 | 156.3 | -178.9 | 161.5 | 0 | 113.8 | ||||
| 626 | K | 38.2 | Very low | 39.3 | Very low | 189 Ų | 189 | 138.3 Ų | 138.3 | 82% | 0.822 | 65% | 0.649 | S | S | * | * | 178.9 | 144.4 | 118.3 | -101.8 | 153.8 | -174.4 | 161.1 | 0 | 117 | |||||
| 627 | K | 39 | Very low | 39.3 | Very low | 184 Ų | 184 | 138.3 Ų | 138.3 | 80% | 0.8 | 65% | 0.654 | S | S | * | * | trans | 73 | 112 | 154 | -66.1 | 172.5 | 178.2 | -175.8 | 0 | 120.3 | ||||
| 628 | N | 38.4 | Very low | 39.3 | Very low | 142 Ų | 142 | 136.7 Ų | 136.7 | 76% | 0.759 | 65% | 0.645 | S | S | * | * | 12 | 147.1 | 114.1 | -60.3 | 63.2 | 0 | 0 | 0 | 117.9 | |||||
| 629 | N | 39 | Very low | 39.3 | Very low | 118 Ų | 118 | 136.3 Ų | 136.3 | 63% | 0.631 | 64% | 0.641 | S | S | * | * | cis | -162.8 | 176.5 | 20.9 | -135.7 | 42.7 | 0 | 0 | 0 | 112.4 | ||||
| 630 | D | 38.6 | Very low | 39.4 | Very low | 119 Ų | 119 | 140.5 Ų | 140.5 | 64% | 0.636 | 66% | 0.655 | S | S | * | * | trans | 66.6 | 104.1 | 151.6 | -56.1 | -35.4 | 0 | 0 | 0 | 123.7 | ||||
| 631 | E | 38 | Very low | 39.4 | Very low | 126 Ų | 126 | 140.6 Ų | 140.6 | 59% | 0.589 | 66% | 0.656 | S | S | * | * | 74.2 | 129.1 | 118.5 | -68.4 | -127 | 99.4 | 0 | 0 | 126.4 | |||||
| 632 | K | 37 | Very low | 39.5 | Very low | 83 Ų | 83 | 137.5 Ų | 137.5 | 36% | 0.361 | 65% | 0.647 | S | S | . | * | trans | 78.2 | 95.6 | 140.9 | -75.3 | 178.5 | 171.5 | 75.3 | 0 | 122.7 | K564 | K564-K632 WeakPolarHBondContact CE-O 3.48Å; K564-K632 HydrophobicContact CG-CB 4.26Å; K564-K632 VanDerWaalsContact CG-O 3.26Å; K564-K632 WeakPolarHBondContact CG-O 3.48Å | ||
| 633 | K | 38.7 | Very low | 39.7 | Very low | 128 Ų | 128 | 133.4 Ų | 133.4 | 56% | 0.557 | 64% | 0.641 | S | S | * | * | 68.9 | 172.8 | 117.3 | -88.5 | 168.6 | 157.4 | -172 | 0 | 120.3 | D562 K563 K564 | D562-K633 PolarHBondContact O-NZ 3.34Å; K563-K633 HydrophobicContact CB-CB 4.19Å; K563-K633 HydrophobicContact CB-CD 3.71Å; K563-K633 HydrophobicContact CB-CG 4.13Å; K563-K633 HydrophobicContact CG-CD 3.99Å; K563-K633 HydrophobicContact CG-CG 4.28Å; K564-K633 HydrophobicContact CB-CB 4.47Å; K564-K633 HydrophobicContact CD-CB 4.46Å; K564-K633 VanDerWaalsContact CD-O 3.28Å; K564-K633 WeakPolarHBondContact CD-O 3.48Å; K564-K633 WeakPolarHBondContact CE-O 3.08Å; K564-K633 HydrophobicContact CG-CB 3.85Å; K564-K633 PolarHBondContact NZ-O 2.76Å | |||
| 634 | K | 39.2 | Very low | 39.9 | Very low | 88 Ų | 88 | 134.5 Ų | 134.5 | 38% | 0.383 | 65% | 0.648 | S | S | . | * | trans | 41.6 | 138.2 | 174.6 | -44.9 | -167.7 | 99.4 | 142.2 | 0 | 120 | D562 K563 K564 | D562-K634 IonicContact OD1-NZ 2.7Å; D562-K634 PolarHBondContact OD1-NZ 3.44Å; K563-K634 HydrophobicContact CB-CD 3.63Å; K563-K634 HydrophobicContact CB-CG 3.31Å; K563-K634 HydrophobicContact CD-CG 4.34Å; K563-K634 HydrophobicContact CG-CG 4.19Å; K563-K634 WeakPolarHBondContact O-CD 3.37Å; K564-K634 HydrophobicContact CB-CD 4.08Å; K564-K634 HydrophobicContact CB-CG 4.08Å; K564-K634 HydrophobicContact CD-CB 3.72Å; K564-K634 HydrophobicContact CD-CD 4.4Å; K564-K634 HydrophobicContact CD-CG 3.9Å; K564-K634 HydrophobicContact CG-CG 4.28Å; K564-K634 PolarHBondContact NZ-O 3.42Å | ||
| 635 | D | 41 | Very low | 39.9 | Very low | 78 Ų | 78 | 132.8 Ų | 132.8 | 42% | 0.417 | 64% | 0.644 | S | S | . | * | cis | 177 | 158.3 | -5.1 | -96.5 | -16.4 | 0 | 0 | 0 | 108.3 | K563 | K563-D635 WeakPolarHBondContact CE-OD1 3.45Å; K563-D635 VanDerWaalsContact CE-OD2 3.24Å; K563-D635 WeakPolarHBondContact CE-OD2 3.21Å; K563-D635 IonicContact NZ-OD1 2.67Å; K563-D635 PolarHBondContact NZ-OD1 3.25Å; K563-D635 IonicContact NZ-OD2 2.86Å; K563-D635 PolarHBondContact NZ-OD2 3.11Å | ||
| 636 | D | 42.1 | Very low | 40.1 | Very low | 130 Ų | 130 | 130.9 Ų | 130.9 | 70% | 0.695 | 64% | 0.642 | S | S | * | * | trans | 66.1 | 107.3 | 139.6 | -54.9 | -3.2 | 0 | 0 | 0 | 123.4 | ||||
| 637 | D | 40.1 | Very low | 40.3 | Very low | 153 Ų | 153 | 129.5 Ų | 129.5 | 82% | 0.818 | 64% | 0.636 | S | S | * | * | 79.2 | 116.4 | 119.5 | -86.9 | 6.2 | 0 | 0 | 0 | 124.7 | |||||
| 638 | D | 41 | Very low | 40.7 | Very low | 113 Ų | 113 | 124.9 Ų | 124.9 | 60% | 0.604 | 62% | 0.62 | S | S | * | * | 103.5 | 128.6 | 117.9 | -158.4 | 36 | 0 | 0 | 0 | 121.3 | |||||
| 639 | K | 40.5 | Very low | 41.1 | Very low | 145 Ų | 145 | 124.8 Ų | 124.8 | 63% | 0.63 | 62% | 0.619 | S | S | * | * | trans | 66.7 | 136.8 | 152.5 | -95.7 | 167.3 | -154 | 71.1 | 0 | 123.1 | ||||
| 640 | K | 40.7 | Very low | 41.3 | Very low | 176 Ų | 176 | 125.2 Ų | 125.2 | 77% | 0.765 | 62% | 0.622 | S | S | * | * | trans | 69.7 | 139.4 | 144.6 | -72.8 | 178.8 | 171.6 | -179.4 | 0 | 114.5 | ||||
| 641 | K | 39.6 | Very low | 41.7 | Very low | 142 Ų | 142 | 123.1 Ų | 123.1 | 62% | 0.617 | 61% | 0.611 | S | S | * | * | cis | 176 | 161.1 | 20.3 | -126.8 | -178.3 | 141.4 | -72.6 | 0 | 104.2 | ||||
| 642 | D | 42.1 | Very low | 42 | Very low | 104 Ų | 104 | 124.6 Ų | 124.6 | 56% | 0.556 | 62% | 0.615 | S | S | * | * | trans | 63.5 | 153.4 | 149.6 | -51 | -8 | 0 | 0 | 0 | 116.7 | ||||
| 643 | D | 43.7 | Very low | 42.2 | Very low | 130 Ų | 130 | 127.4 Ų | 127.4 | 70% | 0.695 | 63% | 0.627 | S | S | * | * | cis | -154.9 | -172.1 | -26.5 | -109.4 | -39.3 | 0 | 0 | 0 | 106.5 | ||||
| 644 | D | 44.5 | Very low | 42.3 | Very low | 133 Ų | 133 | 127.4 Ų | 127.4 | 71% | 0.711 | 63% | 0.627 | S | S | * | * | trans | 65.7 | 112.3 | 162.8 | -68.9 | -43.1 | 0 | 0 | 0 | 117.8 | ||||
| 645 | N | 39.2 | Very low | 42.6 | Very low | 132 Ų | 132 | 129.2 Ų | 129.2 | 71% | 0.706 | 64% | 0.641 | S | S | * | * | 89.2 | 149.8 | 57.7 | -84.2 | -45.8 | 0 | 0 | 0 | 113.2 | |||||
| 646 | N | 42 | Very low | 42.5 | Very low | 135 Ų | 135 | 131 Ų | 131 | 72% | 0.722 | 65% | 0.65 | S | S | * | * | trans | 65.4 | 128.5 | 163.9 | -81.4 | -9.1 | 0 | 0 | 0 | 114.2 | ||||
| 647 | K | 42.1 | Very low | 42.5 | Very low | 160 Ų | 160 | 130 Ų | 130 | 70% | 0.696 | 64% | 0.641 | S | S | * | * | cis | -156.3 | 166.7 | 27.8 | -74.6 | -161 | 142.8 | -77.5 | 0 | 109 | ||||
| 648 | D | 48 | Very low | 42.4 | Very low | 87 Ų | 87 | 130 Ų | 130 | 47% | 0.465 | 63% | 0.634 | S | S | . | * | cis | -164.3 | 159.6 | -11.7 | -101 | -4 | 0 | 0 | 0 | 105.9 | ||||
| 649 | D | 47.1 | Very low | 42.4 | Very low | 140 Ų | 140 | 132.2 Ų | 132.2 | 75% | 0.749 | 64% | 0.639 | S | S | * | * | trans | 55.5 | 153.3 | 146.1 | -54.5 | -17.2 | 0 | 0 | 0 | 121 | ||||
| 650 | D | 43.4 | Very low | 42.4 | Very low | 128 Ų | 128 | 132.4 Ų | 132.4 | 68% | 0.684 | 64% | 0.64 | S | S | * | * | cis | -140.2 | 166.1 | 5.1 | -151.9 | -3 | 0 | 0 | 0 | 113.2 | ||||
| 651 | D | 46 | Very low | 42.3 | Very low | 75 Ų | 75 | 127.7 Ų | 127.7 | 40% | 0.401 | 63% | 0.633 | S | S | . | * | trans | -17.1 | 163.8 | 163.2 | -98.6 | -26.1 | 0 | 0 | 0 | 121.1 | K653 | D651-K653 IonicContact OD1-NZ 2.61Å; D651-K653 PolarHBondContact OD1-NZ 3.38Å; D651-K653 IonicContact OD2-NZ 2.74Å; D651-K653 PolarHBondContact OD2-NZ 3.16Å | ||
| 652 | K | 44.1 | Very low | 42.4 | Very low | 157 Ų | 157 | 126.1 Ų | 126.1 | 68% | 0.683 | 63% | 0.632 | S | S | * | * | cis | -153.5 | 130.5 | 24.4 | -130.1 | 137.1 | -160.4 | 109.1 | 0 | 112.2 | ||||
| 653 | K | 41.2 | Very low | 42.2 | Very low | 141 Ų | 141 | 127.8 Ų | 127.8 | 61% | 0.613 | 64% | 0.641 | S | S | * | * | 44.8 | 145.2 | 118.2 | -59.7 | -175.9 | 172.9 | 68 | 0 | 119.5 | D651 | D651-K653 IonicContact OD1-NZ 2.61Å; D651-K653 PolarHBondContact OD1-NZ 3.38Å; D651-K653 IonicContact OD2-NZ 2.74Å; D651-K653 PolarHBondContact OD2-NZ 3.16Å | |||
| 654 | K | 41.3 | Very low | 42.1 | Very low | 129 Ų | 129 | 127 Ų | 127 | 56% | 0.561 | 64% | 0.636 | S | S | * | * | cis | -159.5 | 143.3 | -0.4 | -117.7 | -167.5 | 158.5 | -70 | 0 | 109.1 | D656 | K654-D656 IonicContact NZ-OD1 3.06Å; K654-D656 PolarHBondContact NZ-OD1 2.87Å | ||
| 655 | D | 44.1 | Very low | 41.8 | Very low | 125 Ų | 125 | 127.9 Ų | 127.9 | 67% | 0.668 | 63% | 0.634 | S | S | * | * | 37.8 | 132.9 | 91.5 | -45.8 | -30.8 | 0 | 0 | 0 | 116.8 | |||||
| 656 | D | 40.7 | Very low | 41.7 | Very low | 115 Ų | 115 | 129.8 Ų | 129.8 | 62% | 0.615 | 64% | 0.636 | S | S | * | * | 173.8 | 160.3 | 100.4 | -95.4 | 1.4 | 0 | 0 | 0 | 110.1 | K654 | K654-D656 IonicContact NZ-OD1 3.06Å; K654-D656 PolarHBondContact NZ-OD1 2.87Å | |||
| 657 | E | 40.5 | Very low | 41.5 | Very low | 109 Ų | 109 | 131.4 Ų | 131.4 | 51% | 0.509 | 64% | 0.636 | S | S | . | * | cis | -176 | -175.4 | -33.5 | -158.6 | -145.8 | -164.8 | 0 | 0 | 107.8 | K659 | E657-K659 WeakPolarHBondContact OE1-CE 3.43Å; E657-K659 IonicContact OE1-NZ 3.8Å; E657-K659 PolarHBondContact OE1-NZ 2.86Å; E657-K659 IonicContact OE2-NZ 3.84Å; E657-K659 PolarHBondContact OE2-NZ 3.18Å | ||
| 658 | K | 39.4 | Very low | 41.4 | Very low | 153 Ų | 153 | 129.4 Ų | 129.4 | 67% | 0.665 | 63% | 0.633 | S | S | * | * | trans | 79.9 | 155.4 | 160.3 | -54.6 | 172.8 | 180 | 55.8 | 0 | 117.2 | ||||
| 659 | K | 40.3 | Very low | 40.9 | Very low | 161 Ų | 161 | 131.6 Ų | 131.6 | 70% | 0.7 | 65% | 0.645 | S | S | * | * | cis | 174.5 | 170 | -38.3 | -97 | 156.3 | -157.6 | 162.6 | 0 | 105.2 | E657 | E657-K659 WeakPolarHBondContact OE1-CE 3.43Å; E657-K659 IonicContact OE1-NZ 3.8Å; E657-K659 PolarHBondContact OE1-NZ 2.86Å; E657-K659 IonicContact OE2-NZ 3.84Å; E657-K659 PolarHBondContact OE2-NZ 3.18Å | ||
| 660 | K | 40.4 | Very low | 40.5 | Very low | 149 Ų | 149 | 131 Ų | 131 | 65% | 0.648 | 64% | 0.642 | S | S | * | * | cis | -110.3 | -174.3 | 8.8 | -133.1 | -144.5 | 179.9 | -151.1 | 0 | 107.9 | D662 | K660-D662 WeakPolarHBondContact CE-OD2 3.28Å; K660-D662 IonicContact NZ-OD2 2.83Å; K660-D662 PolarHBondContact NZ-OD2 3.28Å | ||
| 661 | A | 38.5 | Very low | 40.2 | Very low | 76 Ų | 76 | 131.2 Ų | 131.2 | 63% | 0.628 | 64% | 0.639 | S | S | * | * | cis | 71.6 | 162.2 | 20.1 | 0 | 0 | 0 | 0 | 0 | 114.4 | ||||
| 662 | D | 41.4 | Very low | 39.8 | Very low | 110 Ų | 110 | 134.7 Ų | 134.7 | 59% | 0.588 | 65% | 0.65 | S | S | * | * | cis | -142.5 | -165.9 | -6.7 | -80.6 | -52 | 0 | 0 | 0 | 108.3 | K660 | K660-D662 WeakPolarHBondContact CE-OD2 3.28Å; K660-D662 IonicContact NZ-OD2 2.83Å; K660-D662 PolarHBondContact NZ-OD2 3.28Å | ||
| 663 | D | 38.7 | Very low | 39.5 | Very low | 139 Ų | 139 | 135.4 Ų | 135.4 | 74% | 0.743 | 65% | 0.653 | S | S | * | * | trans | 84 | 145.5 | 151 | -58.6 | -38.3 | 0 | 0 | 0 | 120.2 | ||||
| 664 | D | 41.4 | Very low | 39.5 | Very low | 112 Ų | 112 | 136.4 Ų | 136.4 | 60% | 0.599 | 66% | 0.658 | S | S | * | * | cis | -168.9 | 169.7 | -34.2 | -153.4 | -8.1 | 0 | 0 | 0 | 112 | ||||
| 665 | K | 38.5 | Very low | 39.5 | Very low | 153 Ų | 153 | 134.9 Ų | 134.9 | 67% | 0.665 | 66% | 0.656 | S | S | * | * | trans | 72 | 133 | 145.3 | -85.8 | 167.7 | -174.2 | 83.3 | 0 | 123.5 | ||||
| 666 | K | 37.6 | Very low | 39.3 | Very low | 171 Ų | 171 | 135.4 Ų | 135.4 | 74% | 0.743 | 66% | 0.658 | S | S | * | * | trans | 81.1 | 132 | 140.2 | -73.5 | -175.4 | 175.9 | -172.8 | 0 | 118.8 | ||||
| 667 | K | 37.3 | Very low | 39.3 | Very low | 169 Ų | 169 | 135.1 Ų | 135.1 | 74% | 0.735 | 66% | 0.657 | S | S | * | * | 79.8 | 144.4 | 56.2 | -86.7 | 177.4 | 146.4 | -85 | 0 | 112.4 | |||||
| 668 | D | 39.5 | Very low | 39.3 | Very low | 118 Ų | 118 | 137.3 Ų | 137.3 | 63% | 0.631 | 67% | 0.665 | S | S | * | * | cis | -134.4 | 162.1 | 8.9 | -74.8 | -65.7 | 0 | 0 | 0 | 110.3 | ||||
| 669 | N | 36.9 | Very low | 39.3 | Very low | 133 Ų | 133 | 138 Ų | 138 | 71% | 0.711 | 67% | 0.668 | S | S | * | * | 36.6 | 127.4 | 95.3 | -112.9 | 51.5 | 0 | 0 | 0 | 114.7 | |||||
| 670 | D | 38.9 | Very low | 39 | Very low | 129 Ų | 129 | 138 Ų | 138 | 69% | 0.69 | 67% | 0.668 | S | S | * | * | -178.1 | 168.8 | 60.5 | -122 | -47.9 | 0 | 0 | 0 | 116.2 | |||||
| 671 | E | 37 | Very low | 38.9 | Very low | 132 Ų | 132 | 135.2 Ų | 135.2 | 62% | 0.617 | 66% | 0.66 | S | S | * | * | trans | 52.8 | 120.8 | 148.8 | -63.1 | -138.6 | 119.5 | 0 | 0 | 127.1 | ||||
| 672 | K | 37.7 | Very low | 38.9 | Very low | 147 Ų | 147 | 138.4 Ų | 138.4 | 64% | 0.639 | 67% | 0.667 | S | S | * | * | 100.5 | 135.7 | 117.3 | -89.3 | 176.7 | -178.1 | 140.3 | 0 | 124.9 | |||||
| 673 | K | 38 | Very low | 38.7 | Very low | 172 Ų | 172 | 139.9 Ų | 139.9 | 75% | 0.748 | 67% | 0.674 | S | S | * | * | trans | 82.7 | 116 | 145.7 | -74.4 | -178.5 | 177.4 | -179.3 | 0 | 118 | ||||
| 674 | K | 40.7 | Very low | 38.6 | Very low | 162 Ų | 162 | 138.2 Ų | 138.2 | 70% | 0.704 | 67% | 0.665 | S | S | * | * | 95.8 | 145.6 | 67.2 | -87 | -170.9 | 147.1 | -78 | 0 | 109.8 | |||||
| 675 | D | 41.1 | Very low | 38.4 | Very low | 97 Ų | 97 | 140 Ų | 140 | 52% | 0.519 | 67% | 0.668 | S | S | . | * | cis | -155.5 | 162.1 | 8.9 | -106.1 | -26.7 | 0 | 0 | 0 | 111.7 | ||||
| 676 | D | 40.8 | Very low | 38.1 | Very low | 136 Ų | 136 | 141 Ų | 141 | 73% | 0.727 | 67% | 0.672 | S | S | * | * | trans | 57.4 | 154.6 | 150.7 | -56 | -23.1 | 0 | 0 | 0 | 120.5 | ||||
| 677 | D | 41 | Very low | 37.9 | Very low | 109 Ų | 109 | 140.2 Ų | 140.2 | 58% | 0.583 | 67% | 0.669 | S | S | * | * | cis | -153.6 | 172.8 | 4 | -144.5 | -12 | 0 | 0 | 0 | 114.2 | ||||
| 678 | K | 40.3 | Very low | 37.8 | Very low | 156 Ų | 156 | 136.8 Ų | 136.8 | 68% | 0.678 | 66% | 0.659 | S | S | * | * | trans | 7.6 | 151 | 153.8 | -67.9 | 156 | -167.7 | 77.1 | 0 | 119.9 | ||||
| 679 | K | 38.5 | Very low | 37.7 | Very low | 168 Ų | 168 | 137.7 Ų | 137.7 | 73% | 0.73 | 66% | 0.663 | S | S | * | * | cis | -167.8 | 158.9 | -3.2 | -107.3 | -173.4 | 169.6 | -166.1 | 0 | 105.6 | ||||
| 680 | K | 33.9 | Very low | 37.5 | Very low | 161 Ų | 161 | 137.6 Ų | 137.6 | 70% | 0.7 | 66% | 0.663 | S | S | * | * | 50.5 | 135.3 | 71.7 | -85.2 | -172.2 | 137.1 | -72.8 | 0 | 112.3 | |||||
| 681 | D | 39.2 | Very low | 37.3 | Very low | 90 Ų | 90 | 135.8 Ų | 135.8 | 48% | 0.481 | 65% | 0.653 | S | S | . | * | cis | -153.7 | 172 | 14.2 | -88.8 | -42.2 | 0 | 0 | 0 | 108.8 | ||||
| 682 | D | 39.1 | Very low | 37.1 | Very low | 143 Ų | 143 | 135.9 Ų | 135.9 | 77% | 0.765 | 65% | 0.652 | S | S | * | * | trans | 58.3 | 150 | 140.1 | -64.4 | -0.2 | 0 | 0 | 0 | 121.1 | ||||
| 683 | D | 36.4 | Very low | 36.9 | Very low | 141 Ų | 141 | 136.7 Ų | 136.7 | 75% | 0.754 | 66% | 0.655 | S | S | * | * | cis | -160.6 | 169 | -18.2 | -157.3 | -6.5 | 0 | 0 | 0 | 109.6 | ||||
| 684 | D | 36.4 | Very low | 36.7 | Very low | 103 Ų | 103 | 135.3 Ų | 135.3 | 55% | 0.551 | 65% | 0.649 | S | S | * | * | trans | 62 | 149.2 | 141.3 | -134.9 | -4.4 | 0 | 0 | 0 | 124.6 | ||||
| 685 | K | 37 | Very low | 36.3 | Very low | 149 Ų | 149 | 131.8 Ų | 131.8 | 65% | 0.648 | 64% | 0.638 | S | S | * | * | trans | 49.5 | 108.3 | 148.4 | -87.7 | 161.1 | -160.8 | 74.4 | 0 | 122 | ||||
| 686 | K | 33.2 | Very low | 36 | Very low | 175 Ų | 175 | 134.5 Ų | 134.5 | 76% | 0.761 | 65% | 0.645 | S | S | * | * | 62.2 | 129 | 107.2 | -91.9 | -174.6 | 166.6 | -179.9 | 0 | 119.9 | |||||
| 687 | K | 32.8 | Very low | 35.7 | Very low | 154 Ų | 154 | 133.9 Ų | 133.9 | 67% | 0.67 | 64% | 0.642 | S | S | * | * | 95.7 | 148.1 | 123.5 | -97.3 | -174.2 | 142.9 | -79.4 | 0 | 118.8 | |||||
| 688 | D | 36.4 | Very low | 35.2 | Very low | 98 Ų | 98 | 135.7 Ų | 135.7 | 52% | 0.524 | 65% | 0.651 | S | S | . | * | trans | 77.3 | 115.8 | 142.7 | -62.1 | -3.6 | 0 | 0 | 0 | 119.5 | ||||
| 689 | D | 36.2 | Very low | 35 | Very low | 136 Ų | 136 | 135.8 Ų | 135.8 | 73% | 0.727 | 65% | 0.652 | S | S | * | * | 87.6 | 82.6 | 122 | -58.8 | 1.3 | 0 | 0 | 0 | 119.2 | |||||
| 690 | D | 33 | Very low | 34.6 | Very low | 132 Ų | 132 | 136 Ų | 136 | 71% | 0.706 | 65% | 0.653 | S | S | * | * | 87.2 | 149.1 | 101.9 | -147.4 | 10.2 | 0 | 0 | 0 | 118.4 | |||||
| 691 | D | 34.2 | Very low | 34.8 | Very low | 90 Ų | 90 | 133.8 Ų | 133.8 | 48% | 0.481 | 65% | 0.649 | S | S | . | * | trans | 74.8 | 116.1 | 136.6 | -105.9 | -8.1 | 0 | 0 | 0 | 122.6 | ||||
| 692 | K | 33.1 | Very low | 34.5 | Very low | 135 Ų | 135 | 139.3 Ų | 139.3 | 59% | 0.587 | 66% | 0.664 | S | S | * | * | 75.3 | 138.7 | 121.5 | -91.9 | 171.5 | -166 | 85.2 | 0 | 119.4 | |||||
| 693 | K | 33.3 | Very low | 34.2 | Very low | 163 Ų | 163 | 137.6 Ų | 137.6 | 71% | 0.709 | 66% | 0.655 | S | S | * | * | trans | 77.2 | 138 | 137.7 | -70.6 | 170 | 177.5 | 166.8 | 0 | 115.2 | ||||
| 694 | K | 33.4 | Very low | 34 | Very low | 144 Ų | 144 | 137.5 Ų | 137.5 | 63% | 0.626 | 65% | 0.648 | S | S | * | * | cis | -168.9 | -176.9 | 1.1 | -131.3 | 172.4 | 161.8 | -77.4 | 0 | 111.4 | ||||
| 695 | D | 33.1 | Very low | 33.8 | Very low | 88 Ų | 88 | 141 Ų | 141 | 47% | 0.471 | 66% | 0.658 | S | S | . | * | trans | 42.4 | 124.4 | 137.8 | -67.1 | -0.6 | 0 | 0 | 0 | 117.1 | ||||
| 696 | K | 33.9 | Very low | 33.8 | Very low | 153 Ų | 153 | 142 Ų | 142 | 67% | 0.665 | 66% | 0.662 | S | S | * | * | cis | 170.1 | 158.7 | 37.7 | -117.6 | 172 | -171.9 | 112.2 | 0 | 109.1 | ||||
| 697 | D | 35.8 | Very low | 33.8 | Very low | 123 Ų | 123 | 140 Ų | 140 | 66% | 0.658 | 66% | 0.66 | S | S | * | * | trans | 62 | 97.1 | 136.2 | -60 | -16.9 | 0 | 0 | 0 | 121.9 | ||||
| 698 | N | 30.8 | Very low | 33.9 | Very low | 147 Ų | 147 | 137.6 Ų | 137.6 | 79% | 0.786 | 66% | 0.655 | S | S | * | * | 72.6 | 150.4 | 95.1 | -166.9 | 15.2 | 0 | 0 | 0 | 118.5 | |||||
| 699 | K | 36.5 | Very low | 33.9 | Very low | 158 Ų | 158 | 139.9 Ų | 139.9 | 69% | 0.687 | 66% | 0.662 | S | S | * | * | trans | 84.5 | 106.8 | 157.3 | -145.2 | 173.9 | -179.8 | -178.5 | 0 | 117 | ||||
| 700 | K | 30.2 | Very low | 34 | Very low | 173 Ų | 173 | 140.3 Ų | 140.3 | 75% | 0.752 | 66% | 0.658 | S | S | * | * | 12.7 | 138.9 | 121.2 | -36.7 | 175.7 | -179.7 | -179.8 | 0 | 114.9 | |||||
| 701 | D | 36.4 | Very low | 34.1 | Very low | 115 Ų | 115 | 142.2 Ų | 142.2 | 62% | 0.615 | 66% | 0.66 | S | S | * | * | -164.1 | 157.3 | 70.5 | -90.6 | -49.2 | 0 | 0 | 0 | 113.7 | |||||
| 702 | Y | 33.1 | Very low | 34.3 | Very low | 205 Ų | 205 | 143.6 Ų | 143.6 | 80% | 0.804 | 67% | 0.667 | S | S | * | * | trans | 21.5 | 147.2 | 147.7 | -77.8 | -94.9 | 0 | 0 | 0 | 123.9 | ||||
| 703 | D | 33.7 | Very low | 34.6 | Very low | 108 Ų | 108 | 143.9 Ų | 143.9 | 58% | 0.578 | 68% | 0.675 | S | S | * | * | trans | 93.2 | 106.8 | 132.9 | -99.1 | -0.8 | 0 | 0 | 0 | 122.5 | ||||
| 704 | K | 32.4 | Very low | 34.8 | Very low | 138 Ų | 138 | 141 Ų | 141 | 60% | 0.6 | 67% | 0.667 | S | S | * | * | 72 | 127.9 | 104.2 | 177.5 | -164.3 | -87.2 | 93.9 | 0 | 119.1 | |||||
| 705 | K | 32.6 | Very low | 35.1 | Very low | 176 Ų | 176 | 141.2 Ų | 141.2 | 77% | 0.765 | 67% | 0.668 | S | S | * | * | trans | 68.3 | 160.2 | 162.3 | -74.7 | 170.2 | -174.5 | -179.6 | 0 | 114.7 | ||||
| 706 | K | 36.8 | Very low | 35.1 | Very low | 170 Ų | 170 | 144.8 Ų | 144.8 | 74% | 0.739 | 68% | 0.68 | S | S | * | * | cis | -118.8 | 147.8 | -0.6 | -103.9 | 130.7 | 167.4 | -158.6 | 0 | 108.2 | ||||
| 707 | N | 32.1 | Very low | 35.2 | Very low | 134 Ų | 134 | 145.6 Ų | 145.6 | 72% | 0.717 | 68% | 0.683 | S | S | * | * | 73.3 | 162.1 | 54.5 | -161.8 | 54.3 | 0 | 0 | 0 | 113.1 | |||||
| 708 | D | 34.6 | Very low | 34.9 | Very low | 104 Ų | 104 | 145.7 Ų | 145.7 | 56% | 0.556 | 68% | 0.684 | S | S | * | * | trans | 90.1 | 117.8 | 161.6 | -64.2 | -57.6 | 0 | 0 | 0 | 119.4 | ||||
| 709 | E | 37.6 | Very low | 35 | Very low | 146 Ų | 146 | 145.7 Ų | 145.7 | 68% | 0.682 | 68% | 0.684 | S | S | * | * | trans | 83.8 | 135.2 | 144.2 | -65.7 | -162.6 | 168.1 | 0 | 0 | 121.8 | ||||
| 710 | K | 36.8 | Very low | 34.8 | Very low | 145 Ų | 145 | 141.6 Ų | 141.6 | 63% | 0.63 | 69% | 0.686 | S | S | * | * | cis | -167.7 | 166.8 | -19.6 | -130.4 | 171.2 | -160.6 | 157.1 | 0 | 111.6 | ||||
| 711 | K | 36.8 | Very low | 34.8 | Very low | 172 Ų | 172 | 139 Ų | 139 | 75% | 0.748 | 68% | 0.681 | S | S | * | * | trans | 73.2 | 148.9 | 148.6 | -77.4 | 167.8 | 169 | -172.5 | 0 | 119.9 | ||||
| 712 | D | 38.2 | Very low | 34.8 | Very low | 118 Ų | 118 | 141.8 Ų | 141.8 | 63% | 0.631 | 69% | 0.687 | S | S | * | * | cis | -177.8 | 165 | -38.9 | -101.2 | -28.2 | 0 | 0 | 0 | 106.8 | ||||
| 713 | D | 38.6 | Very low | 34.7 | Very low | 142 Ų | 142 | 140.4 Ų | 140.4 | 76% | 0.759 | 69% | 0.685 | S | S | * | * | trans | 66.2 | 148.1 | 163.1 | -61.2 | -38.2 | 0 | 0 | 0 | 116.6 | ||||
| 714 | D | 38.2 | Very low | 34.7 | Very low | 102 Ų | 102 | 143.5 Ų | 143.5 | 55% | 0.545 | 69% | 0.694 | S | S | . | * | cis | -154.9 | 164.8 | 6 | -142.8 | -21.7 | 0 | 0 | 0 | 113.2 | ||||
| 715 | K | 38.1 | Very low | 34.8 | Very low | 148 Ų | 148 | 141.8 Ų | 141.8 | 64% | 0.643 | 69% | 0.691 | S | S | * | * | trans | 37.1 | 142.7 | 145.4 | -79.9 | 157.6 | -163.8 | 78.7 | 0 | 121.1 | ||||
| 716 | K | 34.7 | Very low | 35 | Very low | 164 Ų | 164 | 139.4 Ų | 139.4 | 71% | 0.713 | 69% | 0.687 | S | S | * | * | cis | -172.1 | 145.8 | -9.6 | -130.3 | -175.5 | -167.6 | 174.9 | 0 | 109.8 | ||||
| 717 | K | 34.9 | Very low | 34.9 | Very low | 169 Ų | 169 | 137.8 Ų | 137.8 | 74% | 0.735 | 69% | 0.686 | S | S | * | * | trans | 41.2 | 113.8 | 131.8 | -80.2 | -168 | 177.2 | -159.4 | 0 | 121.3 | ||||
| 718 | N | 31 | Very low | 35.3 | Very low | 125 Ų | 125 | 136.2 Ų | 136.2 | 67% | 0.668 | 68% | 0.678 | S | S | * | * | 72.6 | 143.3 | 109.2 | -84.8 | 57.7 | 0 | 0 | 0 | 123.7 | |||||
| 719 | D | 31 | Very low | 35.5 | Very low | 148 Ų | 148 | 138.8 Ų | 138.8 | 79% | 0.791 | 68% | 0.684 | S | S | * | * | trans | 69.4 | 151.5 | 142.4 | -51.7 | -23.3 | 0 | 0 | 0 | 120.8 | ||||
| 720 | G | 32.1 | Very low | 35.6 | Very low | 71 Ų | 71 | 139.8 Ų | 139.8 | 73% | 0.732 | 69% | 0.686 | S | S | * | * | trans | 104.6 | 75.8 | -174.7 | 0 | 0 | 0 | 0 | 0 | 112.1 | ||||
| 721 | D | 31.2 | Very low | 35.8 | Very low | 120 Ų | 120 | 140.4 Ų | 140.4 | 64% | 0.642 | 69% | 0.689 | S | S | * | * | 45.9 | 89.5 | 64.9 | -178.4 | 47.2 | 0 | 0 | 0 | 114.3 | |||||
| 722 | K | 36 | Very low | 35.9 | Very low | 173 Ų | 173 | 137.1 Ų | 137.1 | 75% | 0.752 | 68% | 0.679 | S | S | * | * | -165.3 | 146.8 | 111.4 | -109.1 | 162 | -158.6 | 64.7 | 0 | 116.8 | |||||
| 723 | K | 31.7 | Very low | 36 | Very low | 175 Ų | 175 | 138.2 Ų | 138.2 | 76% | 0.761 | 69% | 0.685 | S | S | * | * | trans | -54 | 154.9 | 155.4 | -51.2 | 161.7 | -178.1 | 174.7 | 0 | 110.3 | ||||
| 724 | K | 33.1 | Very low | 36 | Very low | 173 Ų | 173 | 138.5 Ų | 138.5 | 75% | 0.752 | 68% | 0.682 | S | S | * | * | -177.4 | 122.6 | 100.9 | -96.3 | -173.3 | 153.8 | -79.7 | 0 | 112.7 | |||||
| 725 | D | 34 | Very low | 36.1 | Very low | 103 Ų | 103 | 140.4 Ų | 140.4 | 55% | 0.551 | 69% | 0.685 | S | S | * | * | 58.3 | 157.7 | 119.1 | -46.4 | -4.2 | 0 | 0 | 0 | 122.3 | |||||
| 726 | D | 38.6 | Very low | 36.1 | Very low | 126 Ų | 126 | 139.8 Ų | 139.8 | 67% | 0.674 | 68% | 0.683 | S | S | * | * | trans | 76.7 | 103 | 152.9 | -63.7 | -41.6 | 0 | 0 | 0 | 121.1 | ||||
| 727 | N | 34.2 | Very low | 36.3 | Very low | 135 Ų | 135 | 138.4 Ų | 138.4 | 72% | 0.722 | 68% | 0.683 | S | S | * | * | 63.9 | 151.2 | 114 | -67.3 | -47.7 | 0 | 0 | 0 | 119.1 | |||||
| 728 | D | 40.8 | Very low | 36.6 | Very low | 101 Ų | 101 | 135.7 Ų | 135.7 | 54% | 0.54 | 68% | 0.676 | S | S | . | * | cis | -162.3 | 152.6 | 17.1 | -147.4 | -17.4 | 0 | 0 | 0 | 112.5 | ||||
| 729 | K | 39.2 | Very low | 37.1 | Very low | 158 Ų | 158 | 136.8 Ų | 136.8 | 69% | 0.687 | 68% | 0.682 | S | S | * | * | trans | 58.1 | 155.7 | 154.9 | -76.9 | 153.2 | -171.4 | 77 | 0 | 117.9 | ||||
| 730 | K | 39.4 | Very low | 37.5 | Very low | 167 Ų | 167 | 135.9 Ų | 135.9 | 73% | 0.726 | 67% | 0.673 | S | S | * | * | cis | -160.3 | 133.2 | 17.1 | -139.3 | 161.7 | 179.9 | -176.3 | 0 | 110.8 | ||||
| 731 | K | 39.7 | Very low | 37.8 | Very low | 159 Ų | 159 | 139.6 Ų | 139.6 | 69% | 0.691 | 67% | 0.67 | S | S | * | * | trans | 52.5 | 146 | 133.3 | -62.7 | -166 | 153.1 | -67.3 | 0 | 121.3 | ||||
| 732 | D | 39.9 | Very low | 38.3 | Very low | 102 Ų | 102 | 143.3 Ų | 143.3 | 55% | 0.545 | 68% | 0.68 | S | S | . | * | cis | -169.5 | 166.3 | -6.3 | -101.4 | -9.9 | 0 | 0 | 0 | 110.8 | ||||
| 733 | D | 39.7 | Very low | 38.3 | Very low | 141 Ų | 141 | 143.4 Ų | 143.4 | 75% | 0.754 | 68% | 0.68 | S | S | * | * | trans | 63.7 | 134.8 | 152.2 | -58.2 | -21.8 | 0 | 0 | 0 | 121.5 | ||||
| 734 | E | 39.3 | Very low | 38.7 | Very low | 148 Ų | 148 | 141.6 Ų | 141.6 | 69% | 0.692 | 68% | 0.679 | S | S | * | * | cis | -144.7 | -105.9 | 2.7 | -136.3 | -138 | -163.5 | 0 | 0 | 116.7 | ||||
| 735 | K | 39.4 | Very low | 39.1 | Very low | 143 Ų | 143 | 141.2 Ų | 141.2 | 62% | 0.622 | 69% | 0.685 | S | S | * | * | trans | -140.7 | -177.4 | -167.8 | -42.2 | -177.1 | -145 | 83.1 | 0 | 112.1 | ||||
| 736 | K | 37.6 | Very low | 39.3 | Very low | 135 Ų | 135 | 142.4 Ų | 142.4 | 59% | 0.587 | 69% | 0.691 | S | S | * | * | cis | -142.2 | 166.1 | 2 | -110.5 | -133.8 | 167.4 | -161.3 | 0 | 108 | D738 | K736-D738 IonicContact NZ-OD1 3.8Å; K736-D738 PolarHBondContact NZ-OD1 3.38Å; K736-D738 IonicContact NZ-OD2 3.14Å; K736-D738 PolarHBondContact NZ-OD2 3.32Å | ||
| 737 | D | 40.1 | Very low | 39.2 | Very low | 134 Ų | 134 | 144.2 Ų | 144.2 | 72% | 0.717 | 69% | 0.693 | S | S | * | * | cis | 88.8 | 157.9 | 19.6 | -47.4 | -52.2 | 0 | 0 | 0 | 117.5 | ||||
| 738 | D | 41.3 | Very low | 39.1 | Very low | 112 Ų | 112 | 146.5 Ų | 146.5 | 60% | 0.599 | 70% | 0.697 | S | S | * | * | trans | 78.9 | 102.1 | -175.4 | -51.9 | -11.1 | 0 | 0 | 0 | 115.9 | K736 | K736-D738 IonicContact NZ-OD1 3.8Å; K736-D738 PolarHBondContact NZ-OD1 3.38Å; K736-D738 IonicContact NZ-OD2 3.14Å; K736-D738 PolarHBondContact NZ-OD2 3.32Å | ||
| 739 | D | 40.4 | Very low | 38.7 | Very low | 148 Ų | 148 | 149.2 Ų | 149.2 | 79% | 0.791 | 70% | 0.704 | S | S | * | * | 87.6 | 148.8 | 72.7 | -91.9 | -39.2 | 0 | 0 | 0 | 113.8 | |||||
| 740 | E | 39.7 | Very low | 38.4 | Very low | 129 Ų | 129 | 147.1 Ų | 147.1 | 60% | 0.603 | 70% | 0.7 | S | S | * | * | cis | -150.3 | 171.4 | 15.1 | -139 | -169.4 | -153.4 | 0 | 0 | 112.6 | ||||
| 741 | K | 39.7 | Very low | 38.4 | Very low | 150 Ų | 150 | 146.5 Ų | 146.5 | 65% | 0.652 | 71% | 0.705 | S | S | * | * | trans | 17.3 | 137.5 | 153 | -70.5 | 166.2 | -150.5 | 145.4 | 0 | 119.5 | ||||
| 742 | K | 40.9 | Very low | 38 | Very low | 198 Ų | 198 | 145.1 Ų | 145.1 | 86% | 0.861 | 71% | 0.705 | S | S | * | * | cis | -168.3 | 159.7 | 46.7 | -137 | 166.4 | -172.7 | 176.7 | 0 | 112.7 | ||||
| 743 | K | 36.1 | Very low | 37.7 | Very low | 175 Ų | 175 | 145.6 Ų | 145.6 | 76% | 0.761 | 71% | 0.708 | S | S | * | * | trans | -101.3 | -177.2 | 162.4 | -34.7 | 173.9 | -170.9 | 172.3 | 0 | 109.3 | ||||
| 744 | D | 40.1 | Very low | 37.4 | Very low | 136 Ų | 136 | 147.2 Ų | 147.2 | 73% | 0.727 | 71% | 0.708 | S | S | * | * | cis | -116.5 | -166.2 | -10.7 | -64.9 | -84.6 | 0 | 0 | 0 | 106.9 | ||||
| 745 | D | 41 | Very low | 37.2 | Very low | 166 Ų | 166 | 148.5 Ų | 148.5 | 89% | 0.888 | 71% | 0.711 | S | S | * | * | -170.5 | 177.1 | 50.3 | -141.4 | -37.2 | 0 | 0 | 0 | 111.7 | |||||
| 746 | D | 38.1 | Very low | 36.9 | Very low | 127 Ų | 127 | 151 Ų | 151 | 68% | 0.679 | 72% | 0.722 | S | S | * | * | trans | -104.1 | 173.2 | -162.3 | -165.4 | 7.9 | 0 | 0 | 0 | 115.4 | ||||
| 747 | K | 37.6 | Very low | 36.5 | Very low | 164 Ų | 164 | 150 Ų | 150 | 71% | 0.713 | 72% | 0.723 | S | S | * | * | trans | 82.2 | 120.1 | 161.6 | -68.7 | 156.5 | -170.4 | 153.6 | 0 | 120.6 | ||||
| 748 | K | 32.2 | Very low | 36.1 | Very low | 183 Ų | 183 | 149.1 Ų | 149.1 | 80% | 0.796 | 72% | 0.718 | S | S | * | * | 38.9 | 139.5 | 107.6 | -68.8 | 174.3 | 179.9 | 168.5 | 0 | 117.5 | |||||
| 749 | K | 32.3 | Very low | 35.7 | Very low | 159 Ų | 159 | 149.4 Ų | 149.4 | 69% | 0.691 | 72% | 0.72 | S | S | * | * | cis | -173.6 | 156.3 | 26.3 | -128.3 | 169.2 | 157.8 | -84.8 | 0 | 111.4 | ||||
| 750 | D | 32.5 | Very low | 35.7 | Very low | 113 Ų | 113 | 151.5 Ų | 151.5 | 60% | 0.604 | 73% | 0.725 | S | S | * | * | trans | 50 | 177.9 | 144.7 | -56 | -11.8 | 0 | 0 | 0 | 122.4 | ||||
| 751 | D | 38.8 | Very low | 35.3 | Very low | 155 Ų | 155 | 154 Ų | 154 | 83% | 0.829 | 73% | 0.733 | S | S | * | * | trans | 55.5 | 107.6 | 172.3 | -56.3 | -28.2 | 0 | 0 | 0 | 118.3 | ||||
| 752 | N | 31.4 | Very low | 34.9 | Very low | 130 Ų | 130 | 154.6 Ų | 154.6 | 70% | 0.695 | 74% | 0.736 | S | S | * | * | cis | 76.4 | 130 | 33.3 | -166.8 | 59 | 0 | 0 | 0 | 116.2 | ||||
| 753 | D | 34.3 | Very low | 34.4 | Very low | 112 Ų | 112 | 153.2 Ų | 153.2 | 60% | 0.599 | 73% | 0.73 | S | S | * | * | trans | 59.5 | 128.9 | 172.5 | -83.2 | -51.6 | 0 | 0 | 0 | 117 | ||||
| 754 | K | 33.2 | Very low | 34.5 | Very low | 174 Ų | 174 | 152.4 Ų | 152.4 | 76% | 0.757 | 73% | 0.728 | S | S | * | * | cis | -162.7 | 132.5 | 33.4 | -106.7 | 137.4 | -167.2 | 152.3 | 0 | 114.8 | ||||
| 755 | K | 33.7 | Very low | 34.2 | Very low | 175 Ų | 175 | 151 Ų | 151 | 76% | 0.761 | 72% | 0.721 | S | S | * | * | 4.8 | 125.5 | 128 | -178.7 | -177.6 | -178.6 | 179.3 | 0 | 119.5 | |||||
| 756 | K | 33.8 | Very low | 33.8 | Very low | 196 Ų | 196 | 150.2 Ų | 150.2 | 85% | 0.852 | 72% | 0.717 | S | S | * | * | trans | -163.1 | 134.7 | 142.3 | -105.8 | 165.6 | -175.7 | -179.6 | 0 | 107 | ||||
| 757 | N | 29.2 | Very low | 33.8 | Very low | 113 Ų | 113 | 149.4 Ų | 149.4 | 60% | 0.604 | 71% | 0.713 | S | S | * | * | 61.1 | 124.8 | 51.4 | -69.4 | 79.7 | 0 | 0 | 0 | 111.2 | |||||
| 758 | N | 31.3 | Very low | 33.6 | Very low | 117 Ų | 117 | 149 Ų | 149 | 63% | 0.626 | 71% | 0.711 | S | S | * | * | cis | -153.4 | 175.7 | 21.6 | -119.3 | 33.6 | 0 | 0 | 0 | 112.8 | ||||
| 759 | D | 33.8 | Very low | 33.8 | Very low | 117 Ų | 117 | 148.1 Ų | 148.1 | 63% | 0.626 | 71% | 0.707 | S | S | * | * | trans | 38 | 128.2 | 148.4 | -63.2 | -52 | 0 | 0 | 0 | 121.8 | ||||
| 760 | H | 39.5 | Very low | 34.1 | Very low | 193 Ų | 193 | 149.5 Ų | 149.5 | 89% | 0.894 | 71% | 0.713 | S | S | * | * | -149.2 | 160.4 | 98.4 | -127.7 | -93.2 | 0 | 0 | 0 | 114.3 | |||||
| 761 | K | 32.3 | Very low | 34.3 | Very low | 180 Ų | 180 | 149.4 Ų | 149.4 | 78% | 0.783 | 71% | 0.712 | S | S | * | * | trans | -133.1 | 164.6 | -163.4 | -172.8 | 177.5 | -176.2 | 173.2 | 0 | 109.8 | ||||
| 762 | K | 30.7 | Very low | 34.3 | Very low | 163 Ų | 163 | 149.8 Ų | 149.8 | 71% | 0.709 | 71% | 0.707 | S | S | * | * | trans | 94.7 | 102.8 | 147.7 | -159.2 | -179.1 | -175.1 | -179.8 | 0 | 119.2 | ||||
| 763 | K | 31.7 | Very low | 34.5 | Very low | 170 Ų | 170 | 149.4 Ų | 149.4 | 74% | 0.739 | 71% | 0.705 | S | S | * | * | trans | 65.7 | 155.7 | 142 | -58.2 | -169.6 | 175.1 | -158.1 | 0 | 117.6 | ||||
| 764 | H | 36.9 | Very low | 34.6 | Very low | 157 Ų | 157 | 149.8 Ų | 149.8 | 73% | 0.727 | 71% | 0.707 | S | S | * | * | cis | -152.3 | 178.5 | 41.7 | -138.3 | -84.5 | 0 | 0 | 0 | 114.9 | ||||
| 765 | D | 33.2 | Very low | 34.7 | Very low | 108 Ų | 108 | 148.8 Ų | 148.8 | 58% | 0.578 | 70% | 0.702 | S | S | * | * | trans | -84.6 | 172.4 | -164.8 | -35.2 | -57.3 | 0 | 0 | 0 | 116.9 | ||||
| 766 | D | 33.8 | Very low | 34.8 | Very low | 148 Ų | 148 | 148.5 Ų | 148.5 | 79% | 0.791 | 70% | 0.701 | S | S | * | * | trans | 63.3 | 151.3 | 158.7 | -62 | -26.4 | 0 | 0 | 0 | 119.4 | ||||
| 767 | D | 38.5 | Very low | 34.9 | Very low | 111 Ų | 111 | 146.6 Ų | 146.6 | 59% | 0.594 | 69% | 0.693 | S | S | * | * | cis | -155.4 | 157.3 | 25 | -150.7 | 2.9 | 0 | 0 | 0 | 117.8 | ||||
| 768 | K | 33.4 | Very low | 35.4 | Very low | 154 Ų | 154 | 146 Ų | 146 | 67% | 0.67 | 69% | 0.69 | S | S | * | * | trans | 26.6 | 119.2 | 148.5 | -82.9 | 168.6 | -146.7 | 77.7 | 0 | 123.8 | ||||
| 769 | K | 34.8 | Very low | 35.8 | Very low | 165 Ų | 165 | 147 Ų | 147 | 72% | 0.717 | 70% | 0.695 | S | S | * | * | 76 | 112.8 | 105.2 | -169 | -172.7 | -177.9 | 176.6 | 0 | 121.6 | |||||
| 770 | K | 39.6 | Very low | 36.2 | Very low | 188 Ų | 188 | 146.5 Ų | 146.5 | 82% | 0.817 | 69% | 0.692 | S | S | * | * | 178.8 | 121.8 | 122.7 | -96.6 | 171.5 | -178.6 | 179.6 | 0 | 108.1 | |||||
| 771 | D | 36.7 | Very low | 36.2 | Very low | 111 Ų | 111 | 144.4 Ų | 144.4 | 59% | 0.594 | 68% | 0.68 | S | S | * | * | 89.2 | 111.8 | 63.1 | -81.5 | -55.7 | 0 | 0 | 0 | 113.4 | |||||
| 772 | K | 38.1 | Very low | 36.4 | Very low | 164 Ų | 164 | 142.5 Ų | 142.5 | 71% | 0.713 | 68% | 0.675 | S | S | * | * | trans | 98.1 | 111 | 133 | -70.1 | -174.3 | 165.6 | -135.1 | 0 | 123.9 | ||||
| 773 | D | 35.3 | Very low | 36.7 | Very low | 121 Ų | 121 | 142.2 Ų | 142.2 | 65% | 0.647 | 67% | 0.673 | S | S | * | * | 92.8 | 123.7 | 114 | -59.2 | -12.1 | 0 | 0 | 0 | 121.9 | |||||
| 774 | D | 36.6 | Very low | 37 | Very low | 120 Ų | 120 | 140 Ų | 140 | 64% | 0.642 | 67% | 0.669 | S | S | * | * | trans | 79.3 | 105.4 | 133.2 | -87.8 | -12.5 | 0 | 0 | 0 | 123.4 | ||||
| 775 | K | 36.2 | Very low | 37.3 | Very low | 153 Ų | 153 | 139.2 Ų | 139.2 | 67% | 0.665 | 67% | 0.671 | S | S | * | * | 117.3 | 140.3 | 98.4 | -101.7 | 172.5 | -176.9 | 74.6 | 0 | 120 | |||||
| 776 | K | 34.6 | Very low | 37.6 | Very low | 169 Ų | 169 | 140.8 Ų | 140.8 | 74% | 0.735 | 68% | 0.679 | S | S | * | * | trans | 77 | 124.8 | 151.5 | -74.2 | -162.1 | 174.7 | -173.5 | 0 | 117.2 | ||||
| 777 | K | 36 | Very low | 37.9 | Very low | 157 Ų | 157 | 138.9 Ų | 138.9 | 68% | 0.683 | 67% | 0.673 | S | S | * | * | 76.9 | 138.5 | 60.6 | -72.8 | -167.3 | 152.2 | -67.7 | 0 | 110.6 | |||||
| 778 | D | 40.7 | Very low | 38 | Very low | 101 Ų | 101 | 142.2 Ų | 142.2 | 54% | 0.54 | 68% | 0.682 | S | S | . | * | cis | -164.4 | -170.3 | 1.7 | -106.7 | -12.6 | 0 | 0 | 0 | 108.7 | ||||
| 779 | D | 40.5 | Very low | 38.2 | Very low | 138 Ų | 138 | 141.8 Ų | 141.8 | 74% | 0.738 | 68% | 0.68 | S | S | * | * | trans | 78.7 | 151 | 152.2 | -59.1 | -39 | 0 | 0 | 0 | 117.7 | ||||
| 780 | D | 41.2 | Very low | 38.8 | Very low | 105 Ų | 105 | 138.9 Ų | 138.9 | 56% | 0.561 | 67% | 0.672 | S | S | * | * | cis | -146.4 | 154.4 | 12.3 | -144.3 | 2.6 | 0 | 0 | 0 | 116.5 | ||||
| 781 | K | 38.5 | Very low | 38.8 | Very low | 149 Ų | 149 | 136 Ų | 136 | 65% | 0.648 | 67% | 0.666 | S | S | * | * | trans | 33.2 | 154.3 | 143.2 | -82 | 173.7 | -154.8 | 75.5 | 0 | 123.4 | ||||
| 782 | Q | 37.4 | Very low | 38.8 | Very low | 141 Ų | 141 | 136.8 Ų | 136.8 | 66% | 0.659 | 67% | 0.67 | S | S | * | * | cis | -179.2 | 161.2 | -23.7 | -126.7 | -172.4 | -7.4 | 0 | 0 | 110.8 | ||||
| 783 | K | 37.5 | Very low | 38.8 | Very low | 156 Ų | 156 | 138.6 Ų | 138.6 | 68% | 0.678 | 68% | 0.678 | S | S | * | * | trans | 66.9 | 156 | 147.4 | -68.2 | -178.2 | 162.3 | -152.5 | 0 | 119.4 | ||||
| 784 | D | 38.4 | Very low | 38.6 | Very low | 123 Ų | 123 | 140.9 Ų | 140.9 | 66% | 0.658 | 68% | 0.682 | S | S | * | * | cis | -158 | 148.7 | -19.1 | -99.8 | -25.7 | 0 | 0 | 0 | 106.4 | ||||
| 785 | D | 43.5 | Very low | 38.5 | Very low | 142 Ų | 142 | 141.7 Ų | 141.7 | 76% | 0.759 | 68% | 0.68 | S | S | * | * | trans | 173.3 | 111.9 | 133.2 | -103.1 | -40.1 | 0 | 0 | 0 | 116.2 | ||||
| 786 | N | 38.7 | Very low | 38.6 | Very low | 140 Ų | 140 | 141.9 Ų | 141.9 | 75% | 0.749 | 69% | 0.688 | S | S | * | * | 70.5 | 134.6 | 129.1 | -93.8 | -54.4 | 0 | 0 | 0 | 126.8 | |||||
| 787 | V | 40.9 | Very low | 38.5 | Very low | 109 Ų | 109 | 139.1 Ų | 139.1 | 66% | 0.661 | 68% | 0.682 | S | S | * | * | trans | 91.1 | 95.7 | 141.4 | 174 | 0 | 0 | 0 | 0 | 121.9 | ||||
| 788 | K | 40 | Very low | 38.4 | Very low | 181 Ų | 181 | 140 Ų | 140 | 79% | 0.787 | 69% | 0.688 | S | S | * | * | 69.7 | 147.5 | 126.7 | -69.9 | -168.9 | -178.7 | 177.3 | 0 | 122.3 | |||||
| 789 | K | 36.7 | Very low | 38.1 | Very low | 145 Ų | 145 | 141.5 Ų | 141.5 | 63% | 0.63 | 70% | 0.696 | S | S | * | * | cis | -174.1 | 160.7 | -23.5 | -125.4 | -172.8 | 145.1 | -84.3 | 0 | 109.5 | D791 | K789-D791 IonicContact NZ-OD2 2.86Š| ||
| 790 | D | 47.2 | Very low | 37.7 | Very low | 104 Ų | 104 | 139.2 Ų | 139.2 | 56% | 0.556 | 68% | 0.684 | S | S | * | * | trans | 76.2 | 142 | 145.2 | -58.5 | -4 | 0 | 0 | 0 | 121.8 | ||||
| 791 | D | 41 | Very low | 37.4 | Very low | 128 Ų | 128 | 141.5 Ų | 141.5 | 68% | 0.684 | 69% | 0.689 | S | S | * | * | cis | -160.5 | 159 | -19.6 | -111 | -21 | 0 | 0 | 0 | 113.8 | K789 | K789-D791 IonicContact NZ-OD2 2.86Š| ||
| 792 | D | 36.7 | Very low | 37.1 | Very low | 127 Ų | 127 | 142.9 Ų | 142.9 | 68% | 0.679 | 70% | 0.695 | S | S | * | * | trans | -10.7 | 133.4 | 165.2 | -78.1 | -15.4 | 0 | 0 | 0 | 122.1 | ||||
| 793 | K | 37.2 | Very low | 37.2 | Very low | 201 Ų | 201 | 144 Ų | 144 | 87% | 0.874 | 70% | 0.7 | S | S | * | * | -159.8 | 130.2 | 107.6 | -106.6 | 167.7 | -179.1 | -179.8 | 0 | 110.2 | |||||
| 794 | K | 32 | Very low | 37.1 | Very low | 169 Ų | 169 | 142 Ų | 142 | 74% | 0.735 | 70% | 0.696 | S | S | * | * | cis | 70.8 | 129.9 | 33.9 | -167.7 | -171 | -175 | 172.5 | 0 | 112.9 | ||||
| 795 | K | 34.9 | Very low | 36.9 | Very low | 137 Ų | 137 | 142.3 Ų | 142.3 | 60% | 0.596 | 70% | 0.698 | S | S | * | * | cis | 169.2 | 122.5 | -17.6 | -164.5 | 176.2 | 169.4 | -76.7 | 0 | 103 | D797 | K795-D797 VanDerWaalsContact NZ-CG 3.29Å; K795-D797 IonicContact NZ-OD1 2.69Å; K795-D797 PolarHBondContact NZ-OD1 3.35Å; K795-D797 IonicContact NZ-OD2 2.64Å; K795-D797 PolarHBondContact NZ-OD2 2.67Å | ||
| 796 | D | 37.7 | Very low | 36.6 | Very low | 158 Ų | 158 | 143 Ų | 143 | 85% | 0.845 | 70% | 0.702 | S | S | * | * | trans | -144 | 130.2 | 160.1 | -56.7 | -71.7 | 0 | 0 | 0 | 102.6 | ||||
| 797 | D | 32 | Very low | 36.6 | Very low | 111 Ų | 111 | 144.7 Ų | 144.7 | 59% | 0.594 | 70% | 0.702 | S | S | * | * | cis | 63.8 | 136.6 | 34.1 | -48.6 | -53.7 | 0 | 0 | 0 | 110 | K795 | K795-D797 VanDerWaalsContact NZ-CG 3.29Å; K795-D797 IonicContact NZ-OD1 2.69Å; K795-D797 PolarHBondContact NZ-OD1 3.35Å; K795-D797 IonicContact NZ-OD2 2.64Å; K795-D797 PolarHBondContact NZ-OD2 2.67Å | ||
| 798 | E | 34.4 | Very low | 36.3 | Very low | 175 Ų | 175 | 148 Ų | 148 | 82% | 0.818 | 71% | 0.708 | S | S | * | * | cis | -145.3 | 172.8 | 23.3 | -56.5 | 175.7 | 116.1 | 0 | 0 | 112.8 | ||||
| 799 | D | 33.6 | Very low | 36.1 | Very low | 133 Ų | 133 | 146.6 Ų | 146.6 | 71% | 0.711 | 70% | 0.702 | S | S | * | * | trans | 62.3 | 147.4 | 137.8 | -92.8 | 19.9 | 0 | 0 | 0 | 123.8 | ||||
| 800 | N | 32.2 | Very low | 36.2 | Very low | 90 Ų | 90 | 144.7 Ų | 144.7 | 48% | 0.481 | 70% | 0.699 | S | S | . | * | cis | -159.7 | 169.4 | -18.9 | -138 | -31.1 | 0 | 0 | 0 | 112.6 | ||||
| 801 | K | 34.8 | Very low | 35.6 | Very low | 152 Ų | 152 | 146.5 Ų | 146.5 | 66% | 0.661 | 71% | 0.708 | S | S | * | * | trans | 21.1 | 139 | 145.4 | -76.9 | 162 | -161.5 | 81.3 | 0 | 119 | ||||
| 802 | K | 33.1 | Very low | 35.2 | Very low | 179 Ų | 179 | 146.2 Ų | 146.2 | 78% | 0.778 | 71% | 0.707 | S | S | * | * | cis | -166.7 | 159.4 | 36 | -130 | 158.4 | -177 | 178.7 | 0 | 112.1 | ||||
| 803 | H | 39.6 | Very low | 35.2 | Very low | 164 Ų | 164 | 148.2 Ų | 148.2 | 76% | 0.759 | 71% | 0.709 | S | S | * | * | trans | -10.2 | 154.2 | 134.3 | -73 | -92 | 0 | 0 | 0 | 117.3 | ||||
| 804 | N | 34.1 | Very low | 35.2 | Very low | 114 Ų | 114 | 148.3 Ų | 148.3 | 61% | 0.61 | 71% | 0.71 | S | S | * | * | cis | -152.2 | 172.3 | 26.3 | -144.3 | 17.4 | 0 | 0 | 0 | 115.5 | ||||
| 805 | D | 35.6 | Very low | 35.5 | Very low | 130 Ų | 130 | 148.9 Ų | 148.9 | 70% | 0.695 | 71% | 0.712 | S | S | * | * | trans | -0 | 132.3 | 155.2 | -56.2 | -44 | 0 | 0 | 0 | 118.1 | ||||
| 806 | D | 37.4 | Very low | 35.5 | Very low | 156 Ų | 156 | 153.1 Ų | 153.1 | 83% | 0.834 | 73% | 0.725 | S | S | * | * | -152.2 | 166.4 | 101 | -135.4 | -31.8 | 0 | 0 | 0 | 114.5 | |||||
| 807 | K | 37.5 | Very low | 35.7 | Very low | 175 Ų | 175 | 153.1 Ų | 153.1 | 76% | 0.761 | 72% | 0.724 | S | S | * | * | trans | -74 | 158.3 | -176.4 | -83.6 | 165.9 | 177.1 | 147 | 0 | 114 | ||||
| 808 | K | 35.3 | Very low | 36.1 | Very low | 178 Ų | 178 | 153.6 Ų | 153.6 | 77% | 0.774 | 73% | 0.727 | S | S | * | * | trans | 71.7 | 126.9 | 144.3 | -86.2 | -168.5 | 171.9 | -171.2 | 0 | 116 | ||||
| 809 | K | 35 | Very low | 36.2 | Very low | 152 Ų | 152 | 153 Ų | 153 | 66% | 0.661 | 73% | 0.729 | S | S | * | * | 60.3 | 129.4 | 81.9 | -77.1 | -178 | 129.5 | -68.3 | 0 | 111.7 | |||||
| 810 | D | 38.6 | Very low | 36.6 | Very low | 106 Ų | 106 | 156 Ų | 156 | 57% | 0.567 | 74% | 0.736 | S | S | * | * | cis | -154.9 | 176.4 | 25.2 | -102.7 | -33.7 | 0 | 0 | 0 | 113.2 | ||||
| 811 | D | 36 | Very low | 36.8 | Very low | 142 Ų | 142 | 160.4 Ų | 160.4 | 76% | 0.759 | 75% | 0.751 | S | S | * | * | trans | 72.5 | 103.1 | 147.2 | -66.2 | -11.9 | 0 | 0 | 0 | 123.3 | ||||
| 812 | D | 32 | Very low | 36.8 | Very low | 121 Ų | 121 | 162.3 Ų | 162.3 | 65% | 0.647 | 76% | 0.759 | S | S | * | * | 92.9 | 114.9 | 110.1 | -136.3 | 27 | 0 | 0 | 0 | 121.8 | |||||
| 813 | K | 35.6 | Very low | 37 | Very low | 170 Ų | 170 | 163.1 Ų | 163.1 | 74% | 0.739 | 76% | 0.763 | S | S | * | * | 68.6 | 49.3 | 126.8 | -162 | 179.3 | -72.4 | 141.9 | 0 | 119.9 | |||||
| 814 | K | 38.2 | Very low | 37 | Very low | 203 Ų | 203 | 161.6 Ų | 161.6 | 88% | 0.883 | 76% | 0.76 | S | S | * | * | trans | -155.8 | 83.7 | 154.1 | -129.4 | 172.4 | -174.5 | 177.7 | 0 | 115.7 | ||||
| 815 | K | 37.7 | Very low | 37.2 | Very low | 181 Ų | 181 | 163.1 Ų | 163.1 | 79% | 0.787 | 77% | 0.769 | S | S | * | * | trans | -179.8 | 93.9 | 149.5 | -103.8 | 164.5 | -179.5 | -177.2 | 0 | 111.3 | ||||
| 816 | R | 35.9 | Very low | 37.5 | Very low | 226 Ų | 226 | 165.6 Ų | 165.6 | 85% | 0.853 | 78% | 0.776 | S | S | * | * | trans | -119.1 | 160.5 | 143.6 | -68.4 | -179.8 | -179.6 | 168.9 | 0.4 | 105.3 | ||||
| 817 | D | 41.8 | Very low | 37.3 | Very low | 157 Ų | 157 | 165.2 Ų | 165.2 | 84% | 0.84 | 77% | 0.774 | S | S | * | * | S | Bend | trans | 108.8 | -14.5 | 170.8 | -51.5 | -18.8 | 0 | 0 | 0 | 117.4 | ||
| 818 | D | 39.4 | Very low | 37.4 | Very low | 121 Ų | 121 | 163.9 Ų | 163.9 | 65% | 0.647 | 78% | 0.775 | S | S | * | * | S | Bend | trans | -88.8 | -19.6 | 175.9 | -77.9 | -49.9 | 0 | 0 | 0 | 114.9 | K820 | D818-K820 PolarHBondContact O-N 2.88Š|
| 819 | D | 37.5 | Very low | 38 | Very low | 162 Ų | 162 | 163.3 Ų | 163.3 | 87% | 0.866 | 78% | 0.781 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -74.8 | 23.4 | -175.1 | -73 | -57.1 | 0 | 0 | 0 | 115.1 | ||
| 820 | K | 41.9 | Very low | 38.4 | Very low | 196 Ų | 196 | 160.7 Ų | 160.7 | 85% | 0.852 | 77% | 0.774 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -130.1 | 17.5 | -177 | -144.3 | -180 | -177.5 | -177.6 | 0 | 114.9 | D818 | D818-K820 PolarHBondContact O-N 2.88Š|
| 821 | K | 37 | Very low | 38.6 | Very low | 183 Ų | 183 | 160.5 Ų | 160.5 | 80% | 0.796 | 78% | 0.778 | S | S | * | * | S | Bend | trans | -145 | 37.7 | 176.5 | -155.2 | -178.9 | -179.3 | -179.6 | 0 | 112.8 | ||
| 822 | K | 34.4 | Very low | 39.2 | Very low | 192 Ų | 192 | 158.7 Ų | 158.7 | 84% | 0.835 | 77% | 0.774 | S | S | * | * | S | Bend | trans | -150.1 | 41.5 | -175.8 | -128 | -179 | -175.6 | -170.9 | 0 | 112.7 | ||
| 823 | K | 35.8 | Very low | 40.2 | Very low | 196 Ų | 196 | 160.2 Ų | 160.2 | 85% | 0.852 | 78% | 0.775 | S | S | * | * | S | Bend | trans | -142.5 | 19.2 | 179.3 | -130.9 | 176.1 | -173.5 | 178.5 | 0 | 114.4 | ||
| 824 | D | 39.6 | Very low | 41.6 | Very low | 132 Ų | 132 | 153 Ų | 153 | 71% | 0.706 | 75% | 0.745 | S | S | * | * | S | Bend | trans | -119.9 | -6.8 | -174.5 | -52.9 | -75.8 | 0 | 0 | 0 | 112.7 | ||
| 825 | D | 38.6 | Very low | 43 | Very low | 147 Ų | 147 | 147.6 Ų | 147.6 | 79% | 0.786 | 73% | 0.733 | S | S | * | * | trans | -132 | 47.6 | -170.5 | -63.9 | -67.7 | 0 | 0 | 0 | 112.8 | ||||
| 826 | E | 41.6 | Very low | 45.4 | Very low | 181 Ų | 181 | 140 Ų | 140 | 85% | 0.846 | 70% | 0.701 | S | S | * | * | trans | -120.5 | 115 | 169.1 | -75 | -169.8 | 144.3 | 0 | 0 | 111.9 | ||||
| 827 | N | 33.3 | Very low | 48.1 | Very low | 148 Ų | 148 | 132 Ų | 132 | 79% | 0.791 | 67% | 0.674 | S | S | * | * | trans | -37.2 | 140.5 | -176.3 | -43.7 | -71 | 0 | 0 | 0 | 117.9 | ||||
| 828 | D | 40.5 | Very low | 50.6 | Low | 148 Ų | 148 | 129 Ų | 129 | 79% | 0.791 | 65% | 0.653 | S | S | * | * | trans | -157.2 | 114.5 | 138.4 | -133.9 | -26.7 | 0 | 0 | 0 | 110.3 | N830 | D828-N830 PolarHBondContact O-N 2.91Š| ||
| 829 | D | 47.4 | Very low | 53.2 | Low | 166 Ų | 166 | 123.2 Ų | 123.2 | 89% | 0.888 | 62% | 0.623 | S | S | * | * | trans | -78.4 | 57.6 | -177 | -86.8 | -72.6 | 0 | 0 | 0 | 112.2 | ||||
| 830 | N | 43.2 | Very low | 56 | Low | 97 Ų | 97 | 117.7 Ų | 117.7 | 52% | 0.519 | 59% | 0.59 | S | S | . | * | trans | -136.1 | 116.1 | -176.5 | -141.6 | -37.5 | 0 | 0 | 0 | 109.7 | D828 | D828-N830 PolarHBondContact O-N 2.91Š| ||
| 831 | P | 44.2 | Very low | 58.5 | Low | 102 Ų | 102 | 109.2 Ų | 109.2 | 66% | 0.662 | 55% | 0.553 | S | S | * | * | trans | -60.9 | 141.7 | 177.9 | 25.7 | -33.4 | 0 | 0 | 0 | 110.2 | K833 | P831-K833 PolarHBondContact O-N 2.78Š| ||
| 832 | P | 48.1 | Very low | 61.2 | Low | 104 Ų | 104 | 100.5 Ų | 100.5 | 68% | 0.675 | 52% | 0.515 | S | S | * | . | trans | -61.4 | 111.4 | -173.3 | 24.1 | -34 | 0 | 0 | 0 | 110.6 | V834 | P832-V834 PolarHBondContact O-N 3.41Š| ||
| 833 | K | 53 | Low | 63.9 | Low | 153 Ų | 153 | 94.1 Ų | 94.1 | 67% | 0.665 | 49% | 0.489 | S | S | * | . | trans | -67.5 | 93.6 | -178.4 | -67 | -177.2 | -180 | 173.1 | 0 | 110.5 | P831 S835 T975 | P831-K833 PolarHBondContact O-N 2.78Å; K833-S835 PolarHBondContact O-N 2.88Å; K833-T975 HydrophobicContact CB-CG2 3.93Å; K833-T975 HydrophobicContact CG-CG2 4.16Å | ||
| 834 | V | 65.6 | Low | 66.5 | Low | 17 Ų | 17 | 85.5 Ų | 85.5 | 10% | 0.103 | 45% | 0.452 | C | S | . | . | trans | -56.4 | 124.7 | 176.5 | -173.1 | 0 | 0 | 0 | 0 | 110.3 | P832 L836 P877 T878 I976 | P832-V834 PolarHBondContact O-N 3.41Å; V834-L836 PolarHBondContact O-N 2.92Å; V834-P877 HydrophobicContact CB-CB 4.4Å; V834-P877 HydrophobicContact CG1-CB 3.53Å; V834-P877 HydrophobicContact CG2-CB 3.99Å; V834-P877 WeakPolarHBondContact CG2-O 3.33Å; V834-T878 HydrophobicContact CG2-CG2 3.28Å; V834-I976 HydrophobicContact CB-CB 4.38Å; V834-I976 HydrophobicContact CG1-CD1 4.44Å; V834-I976 HydrophobicContact CG2-CB 4.14Å | ||
| 835 | S | 67.6 | Low | 68.8 | Low | 91 Ų | 91 | 84.9 Ų | 84.9 | 64% | 0.636 | 44% | 0.443 | S | S | * | . | trans | -74.7 | 88.3 | 171.6 | 58 | 0 | 0 | 0 | 0 | 110.7 | K833 M837 | K833-S835 PolarHBondContact O-N 2.88Å; S835-M837 PolarHBondContact O-N 3.24Å | ||
| 836 | L | 88.3 | Confident | 71.1 | Confident | 21 Ų | 21 | 84.5 Ų | 84.5 | 11% | 0.11 | 44% | 0.435 | C | S | . | . | P | Polyproline II helix | trans | -60.7 | 131 | 167.4 | -73.3 | -179.8 | 0 | 0 | 0 | 110.9 | V834 Y870 V871 A872 W971 G974 I976 | V834-L836 PolarHBondContact O-N 2.92Å; L836-Y870 HydrophobicContact CB-CD1 3.9Å; L836-Y870 HydrophobicContact CB-CG 4.34Å; L836-V871 CarbonylContact C-O 3.52Å; L836-A872 HydrophobicContact CD2-CB 4.3Å; L836-W971 HydrophobicContact CD1-CB 3.87Å; L836-W971 HydrophobicContact CD1-CD2 4.21Å; L836-W971 HydrophobicContact CD1-CG 3.89Å; L836-W971 HydrophobicContact CD2-CD2 4.28Å; L836-W971 HydrophobicContact CD2-CE3 4.1Å; L836-W971 HydrophobicContact CD2-CZ3 4.43Å; L836-G974 WeakPolarHBondContact CD1-O 3.4Å; L836-I976 HydrophobicContact CD2-CD1 3.69Å; L836-I976 HydrophobicContact CD2-CG1 3.82Å; L836-I976 HydrophobicContact CG-CG1 4.36Å |
| 837 | M | 91.7 | Very high | 73.2 | Confident | 59 Ų | 59 | 79.2 Ų | 79.2 | 29% | 0.291 | 41% | 0.407 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -76.7 | 134 | 173.6 | -61.4 | -169 | -63.5 | 0 | 0 | 110.8 | S835 L839 T854 Y870 V871 A872 | S835-M837 PolarHBondContact O-N 3.24Å; M837-L839 PolarHBondContact O-N 3.33Å; M837-T854 HydrophobicContact CB-CG2 4.07Å; M837-T854 HydrophobicContact CE-CG2 3.96Å; M837-T854 HydrophobicContact SD-CG2 4.24Å; M837-Y870 CarbonylContact O-C 3.51Å; M837-Y870 WeakPolarHBondContact O-CA 3.06Å; M837-V871 HydrophobicContact CB-CG2 4.09Å; M837-V871 HydrophobicContact CE-CG2 4.04Å; M837-V871 PolarHBondContact N-O 3.4Å; M837-V871 PolarHBondContact O-N 3.46Å; M837-A872 WeakPolarHBondContact CE-O 3.07Å |
| 838 | K | 93.7 | Very high | 75.7 | Confident | 93 Ų | 93 | 72.4 Ų | 72.4 | 40% | 0.404 | 37% | 0.372 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -68 | 121.3 | 173.1 | -72.9 | -177.5 | -177.1 | -165.2 | 0 | 110.4 | Y840 T854 L867 Y870 | K838-Y840 HydrophobicContact CB-CD2 4.42Å; K838-Y840 HydrophobicContact CB-CE2 3.61Å; K838-Y840 WeakPolarHBondContact CD-OH 3.33Å; K838-T854 CarbonylContact O-C 3.55Å; K838-T854 VanDerWaalsContact O-CA 3.29Å; K838-T854 WeakPolarHBondContact O-CA 3.37Å; K838-L867 HydrophobicContact CB-CD1 3.7Å; K838-L867 HydrophobicContact CD-CD1 4.29Å; K838-L867 HydrophobicContact CG-CD1 3.95Å; K838-Y870 HydrophobicContact CD-CE1 4.24Å; K838-Y870 WeakPolarHBondContact CE-OH 3.03Å; K838-Y870 HydrophobicContact CG-CD1 3.97Å; K838-Y870 HydrophobicContact CG-CE1 3.39Å |
| 839 | L | 95.4 | Very high | 78 | Confident | 0 Ų | 0 | 65.8 Ų | 65.8 | 0% | 0 | 34% | 0.335 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -97.6 | 115.6 | 173.9 | -173.2 | 67.7 | 0 | 0 | 0 | 109.4 | M837 L852 T854 F868 G869 V871 I916 M970 | M837-L839 PolarHBondContact O-N 3.33Å; L839-L852 HydrophobicContact CD1-CB 4.13Å; L839-L852 HydrophobicContact CD2-CD1 4.48Å; L839-T854 HydrophobicContact CD1-CG2 4.45Å; L839-F868 HydrophobicContact CD2-CD1 3.98Å; L839-F868 WeakPolarHBondContact O-CA 3.44Å; L839-F868 WeakPolarHBondContact O-CB 3.26Å; L839-F868 PolarHBondContact O-N 3.02Å; L839-G869 PolarHBondContact N-O 2.9Å; L839-G869 PolarHBondContact O-N 3.35Å; L839-G869 VanDerWaalsContact O-N 3.15Å; L839-V871 HydrophobicContact CB-CG1 4.13Å; L839-V871 HydrophobicContact CD2-CG1 3.8Å; L839-V871 HydrophobicContact CG-CG1 4.43Å; L839-I916 HydrophobicContact CD1-CD1 4.06Å; L839-M970 HydrophobicContact CD2-SD 4.36Å |
| 840 | Y | 95.3 | Very high | 80.2 | Confident | 45 Ų | 45 | 58.2 Ų | 58.2 | 18% | 0.176 | 30% | 0.295 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -98.2 | 149.6 | 177.8 | -59.4 | -87.6 | 0 | 0 | 0 | 111.1 | K838 L852 K853 T855 P856 L867 | K838-Y840 HydrophobicContact CB-CD2 4.42Å; K838-Y840 HydrophobicContact CB-CE2 3.61Å; K838-Y840 WeakPolarHBondContact CD-OH 3.33Å; Y840-L852 WeakPolarHBondContact O-CA 3.42Å; Y840-K853 PolarHBondContact N-O 2.72Å; Y840-K853 PolarHBondContact O-N 2.98Å; Y840-T855 WeakPolarHBondContact CD2-O 3.49Å; Y840-P856 HydrophobicContact CD1-CB 4.21Å; Y840-P856 HydrophobicContact CD2-CB 4.33Å; Y840-P856 HydrophobicContact CE1-CB 3.91Å; Y840-P856 HydrophobicContact CE2-CB 4.04Å; Y840-P856 HydrophobicContact CE2-CG 4.43Å; Y840-P856 HydrophobicContact CG-CB 4.4Å; Y840-L867 HydrophobicContact CD1-CD1 4.3Å; Y840-L867 HydrophobicContact CE1-CD1 4.09Å |
| 841 | R | 94.5 | Very high | 82.6 | Confident | 19 Ų | 19 | 53.6 Ų | 53.6 | 7% | 0.072 | 27% | 0.27 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -116.9 | 138.2 | 178.4 | 178.8 | 177.1 | 60.5 | 168.3 | 2.3 | 110.9 | V850 I851 L852 L865 G866 F868 Y947 E953 | R841-V850 HydrophobicContact CG-CG1 3.59Å; R841-I851 CarbonylContact C-O 3.57Å; R841-I851 WeakPolarHBondContact CA-O 3.42Å; R841-L852 HydrophobicContact CB-CD2 3.83Å; R841-L852 HydrophobicContact CG-CD2 3.85Å; R841-L865 HydrophobicContact CB-CB 4.46Å; R841-L865 HydrophobicContact CG-CB 4.27Å; R841-L865 HydrophobicContact CG-CD1 4.19Å; R841-L865 WeakPolarHBondContact O-CA 3.38Å; R841-L865 WeakPolarHBondContact O-CB 3.29Å; R841-L865 PolarHBondContact O-N 2.89Å; R841-G866 PolarHBondContact N-O 3.27Å; R841-F868 HydrophobicContact CB-CB 3.76Å; R841-F868 HydrophobicContact CB-CD2 3.94Å; R841-F868 HydrophobicContact CB-CG 3.9Å; R841-F868 HydrophobicContact CG-CD2 4.32Å; R841-Y947 PolarHBondContact NH1-O 2.83Å; R841-Y947 VanDerWaalsContact NH1-O 3.08Å; R841-E953 IonicContact CZ-OE1 2.62Å; R841-E953 IonicContact CZ-OE2 2.8Å; R841-E953 IonicContact NH1-OE1 2.69Å; R841-E953 PolarHBondContact NH1-OE1 3.26Å; R841-E953 IonicContact NH1-OE2 3.26Å; R841-E953 PolarHBondContact NH1-OE2 3.1Å; R841-E953 IonicContact NH2-OE1 3.81Å; R841-E953 PolarHBondContact NH2-OE1 2.62Å; R841-E953 IonicContact NH2-OE2 3.27Å |
| 842 | F | 94.1 | Very high | 85 | Confident | 0 Ų | 0 | 48.7 Ų | 48.7 | 0% | 0 | 24% | 0.239 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -131.7 | 155.6 | 177.9 | -50 | -103.3 | 0 | 0 | 0 | 111.1 | V850 I851 K853 T855 P856 A858 E862 V863 | F842-V850 CarbonylContact O-C 3.44Å; F842-V850 WeakPolarHBondContact O-CA 3.48Å; F842-I851 HydrophobicContact CB-CB 4.25Å; F842-I851 PolarHBondContact N-O 2.68Å; F842-I851 PolarHBondContact O-N 3.22Å; F842-K853 HydrophobicContact CD2-CD 4.21Å; F842-K853 HydrophobicContact CD2-CG 4.5Å; F842-K853 HydrophobicContact CE2-CB 4.01Å; F842-K853 HydrophobicContact CE2-CD 3.92Å; F842-K853 HydrophobicContact CE2-CG 4.27Å; F842-T855 WeakPolarHBondContact CZ-O 3.39Å; F842-P856 WeakPolarHBondContact CE1-O 3.15Å; F842-A858 HydrophobicContact CD1-CB 3.83Å; F842-A858 HydrophobicContact CE1-CB 3.75Å; F842-E862 HydrophobicContact CB-CB 4.18Å; F842-E862 HydrophobicContact CD1-CB 4.45Å; F842-V863 CarbonylContact C-O 3.57Å; F842-V863 WeakPolarHBondContact CA-O 3.49Å; F842-V863 WeakPolarHBondContact CB-O 3.49Å |
| 843 | L | 91.1 | Very high | 87.2 | Confident | 58 Ų | 58 | 45 Ų | 45 | 30% | 0.304 | 21% | 0.212 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -110.8 | 127.6 | 172 | -172.2 | 70.5 | 0 | 0 | 0 | 110.1 | K845 V850 E862 V863 L865 | L843-K845 PolarHBondContact O-N 3.18Å; L843-V850 HydrophobicContact CD1-CG2 4.39Å; L843-E862 CarbonylContact O-C 3.55Å; L843-V863 PolarHBondContact N-O 3.47Å; L843-V863 PolarHBondContact O-N 3.05Å; L843-L865 HydrophobicContact CB-CD1 4.14Å; L843-L865 HydrophobicContact CB-CD2 4.43Å; L843-L865 HydrophobicContact CB-CG 4.29Å |
| 844 | H | 90.8 | Very high | 89.1 | Confident | 14 Ų | 14 | 40.2 Ų | 40.2 | 7% | 0.065 | 20% | 0.196 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -73 | 112.1 | 177.4 | -170.1 | -54.2 | 0 | 0 | 0 | 111.4 | K846 W847 G848 Y849 I851 Q861 | H844-K846 PolarHBondContact ND1-N 3.21Å; H844-K846 PolarHBondContact O-N 3.24Å; H844-W847 AromaticContact CD2-CD1 3.98Å; H844-W847 AromaticContact CE1-CD1 3.37Å; H844-W847 AromaticContact ND1-CD1 3.67Å; H844-W847 PolarHBondContact ND1-N 3.01Å; H844-W847 AromaticContact NE2-CD1 3.53Å; H844-W847 PolarHBondContact O-N 2.89Å; H844-G848 WeakPolarHBondContact O-CA 3.33Å; H844-G848 PolarHBondContact O-N 3.04Å; H844-Y849 HydrophobicContact CB-CD1 4.13Å; H844-Y849 HydrophobicContact CB-CD2 4.22Å; H844-Y849 HydrophobicContact CB-CE1 3.99Å; H844-Y849 HydrophobicContact CB-CE2 4.07Å; H844-Y849 HydrophobicContact CB-CG 4.26Å; H844-Y849 AromaticContact CD2-CE1 3.77Å; H844-Y849 AromaticContact CD2-CZ 3.38Å; H844-Y849 PolarHBondContact CD2-OH 3.06Å; H844-Y849 AromaticContact CG-CE1 3.88Å; H844-Y849 AromaticContact CG-CZ 3.86Å; H844-Y849 PolarHBondContact N-O 3.3Å; H844-I851 HydrophobicContact CB-CD1 4.05Å; H844-Q861 CarbonylContact C-O 3.51Å; H844-Q861 PolarHBondContact CE1-OE1 3.1Å; H844-Q861 VanDerWaalsContact CE1-OE1 3.24Å |
| 845 | K | 88.2 | Confident | 90.4 | Very high | 120 Ų | 120 | 42.4 Ų | 42.4 | 52% | 0.522 | 21% | 0.209 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -41.9 | -57.7 | -177.8 | -68.1 | 175.2 | 171.2 | 119 | 0 | 113.4 | L843 K860 Q861 E862 V863 | L843-K845 PolarHBondContact O-N 3.18Å; K845-K860 PolarHBondContact NZ-O 2.95Å; K845-Q861 WeakPolarHBondContact CB-O 3.5Å; K845-Q861 WeakPolarHBondContact CG-O 3.41Å; K845-Q861 PolarHBondContact N-O 2.04Å; K845-E862 VanDerWaalsContact CE-O 3.27Å; K845-E862 WeakPolarHBondContact CE-O 3.3Å; K845-E862 PolarHBondContact NZ-O 3.07Å; K845-V863 HydrophobicContact CD-CG2 4.31Å; K845-V863 HydrophobicContact CG-CG2 3.55Å |
| 846 | K | 86.5 | Confident | 91.6 | Very high | 139 Ų | 139 | 41.8 Ų | 41.8 | 60% | 0.604 | 20% | 0.203 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -69.5 | -48.3 | -176.9 | -164.8 | 167.2 | -173.9 | 164.9 | 0 | 114.6 | H844 | H844-K846 PolarHBondContact ND1-N 3.21Å; H844-K846 PolarHBondContact O-N 3.24Å |
| 847 | W | 85.6 | Confident | 91.8 | Very high | 70 Ų | 70 | 47.6 Ų | 47.6 | 27% | 0.265 | 23% | 0.229 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -98 | -29.5 | -168.6 | -59 | 123.8 | 0 | 0 | 0 | 114.5 | H844 Y849 N894 K895 R939 | H844-W847 AromaticContact CD2-CD1 3.98Å; H844-W847 AromaticContact CE1-CD1 3.37Å; H844-W847 AromaticContact ND1-CD1 3.67Å; H844-W847 PolarHBondContact ND1-N 3.01Å; H844-W847 AromaticContact NE2-CD1 3.53Å; H844-W847 PolarHBondContact O-N 2.89Å; W847-Y849 HydrophobicContact CB-CD1 3.51Å; W847-Y849 HydrophobicContact CB-CE1 3.52Å; W847-Y849 AromaticContact CD1-CE1 3.65Å; W847-Y849 HydrophobicContact CG-CD1 4.35Å; W847-Y849 AromaticContact CG-CE1 3.9Å; W847-Y849 HydrophobicContact CG-CE1 3.9Å; W847-N894 PolarHBondContact NE1-O 2.71Å; W847-K895 HydrophobicContact CZ2-CG 4.4Å; W847-R939 WeakPolarHBondContact O-CD 3.35Å; W847-R939 PolarHBondContact O-NE 3.1Å |
| 848 | G | 86.2 | Confident | 91.6 | Very high | 5 Ų | 5 | 47.3 Ų | 47.3 | 5% | 0.052 | 24% | 0.237 | C | C | . | . | trans | 76.5 | 23.2 | 177.8 | 0 | 0 | 0 | 0 | 0 | 115.6 | H844 V944 L946 | H844-G848 WeakPolarHBondContact O-CA 3.33Å; H844-G848 PolarHBondContact O-N 3.04Å; G848-V944 WeakPolarHBondContact O-CG1 3.29Å; G848-L946 WeakPolarHBondContact O-CD2 3.49Å | ||
| 849 | Y | 88.9 | Confident | 91.5 | Very high | 8 Ų | 8 | 47.7 Ų | 47.7 | 3% | 0.031 | 24% | 0.24 | C | C | . | . | trans | -84.5 | 155.1 | 164.7 | 56.2 | -92.3 | 0 | 0 | 0 | 111.1 | H844 W847 I851 K895 N896 R897 N945 | H844-Y849 HydrophobicContact CB-CD1 4.13Å; H844-Y849 HydrophobicContact CB-CD2 4.22Å; H844-Y849 HydrophobicContact CB-CE1 3.99Å; H844-Y849 HydrophobicContact CB-CE2 4.07Å; H844-Y849 HydrophobicContact CB-CG 4.26Å; H844-Y849 AromaticContact CD2-CE1 3.77Å; H844-Y849 AromaticContact CD2-CZ 3.38Å; H844-Y849 PolarHBondContact CD2-OH 3.06Å; H844-Y849 AromaticContact CG-CE1 3.88Å; H844-Y849 AromaticContact CG-CZ 3.86Å; H844-Y849 PolarHBondContact N-O 3.3Å; W847-Y849 HydrophobicContact CB-CD1 3.51Å; W847-Y849 HydrophobicContact CB-CE1 3.52Å; W847-Y849 AromaticContact CD1-CE1 3.65Å; W847-Y849 HydrophobicContact CG-CD1 4.35Å; W847-Y849 AromaticContact CG-CE1 3.9Å; W847-Y849 HydrophobicContact CG-CE1 3.9Å; Y849-I851 HydrophobicContact CD2-CD1 4.07Å; Y849-I851 HydrophobicContact CD2-CG1 3.58Å; Y849-I851 HydrophobicContact CE2-CD1 3.51Å; Y849-I851 HydrophobicContact CE2-CG1 3.47Å; Y849-I851 VanDerWaalsContact CE2-CG1 3.47Å; Y849-K895 VanDerWaalsContact CD1-O 3.26Å; Y849-K895 WeakPolarHBondContact CD1-O 3.34Å; Y849-K895 WeakPolarHBondContact CE1-O 3.41Å; Y849-N896 VanDerWaalsContact CB-OD1 3.28Å; Y849-N896 WeakPolarHBondContact CB-OD1 3.4Å; Y849-R897 HydrophobicContact CD2-CB 4.27Å; Y849-R897 HydrophobicContact CD2-CG 4.24Å; Y849-R897 HydrophobicContact CE2-CB 4.22Å; Y849-R897 HydrophobicContact CE2-CG 3.69Å; Y849-N945 VanDerWaalsContact CA-O 3.3Å; Y849-N945 WeakPolarHBondContact CA-O 3.28Å; Y849-N945 WeakPolarHBondContact CB-O 3.22Å | ||
| 850 | V | 92.1 | Very high | 91.2 | Very high | 7 Ų | 7 | 57.4 Ų | 57.4 | 4% | 0.042 | 28% | 0.282 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -81.5 | 143.6 | 171.7 | 170.4 | 0 | 0 | 0 | 0 | 110.6 | R841 F842 L843 L852 N945 L946 Y947 | R841-V850 HydrophobicContact CG-CG1 3.59Å; F842-V850 CarbonylContact O-C 3.44Å; F842-V850 WeakPolarHBondContact O-CA 3.48Å; L843-V850 HydrophobicContact CD1-CG2 4.39Å; V850-L852 HydrophobicContact CG1-CD2 4.03Å; V850-L852 HydrophobicContact CG1-CG 4.49Å; V850-N945 PolarHBondContact N-O 3.3Å; V850-L946 HydrophobicContact CG2-CB 4.37Å; V850-L946 HydrophobicContact CG2-CD2 3.91Å; V850-Y947 HydrophobicContact CB-CD2 4.3Å; V850-Y947 HydrophobicContact CG1-CD2 4.28Å |
| 851 | I | 93.8 | Very high | 91 | Very high | 0 Ų | 0 | 60 Ų | 60 | 0% | 0 | 30% | 0.296 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -126.9 | 134.9 | 179.5 | -59.5 | 178.7 | 0 | 0 | 0 | 107.3 | R841 F842 H844 Y849 K853 E862 | R841-I851 CarbonylContact C-O 3.57Å; R841-I851 WeakPolarHBondContact CA-O 3.42Å; F842-I851 HydrophobicContact CB-CB 4.25Å; F842-I851 PolarHBondContact N-O 2.68Å; F842-I851 PolarHBondContact O-N 3.22Å; H844-I851 HydrophobicContact CB-CD1 4.05Å; Y849-I851 HydrophobicContact CD2-CD1 4.07Å; Y849-I851 HydrophobicContact CD2-CG1 3.58Å; Y849-I851 HydrophobicContact CE2-CD1 3.51Å; Y849-I851 HydrophobicContact CE2-CG1 3.47Å; Y849-I851 VanDerWaalsContact CE2-CG1 3.47Å; I851-K853 HydrophobicContact CG2-CD 4.42Å; I851-K853 HydrophobicContact CG2-CG 4.11Å; I851-E862 HydrophobicContact CD1-CG 3.89Å; I851-E862 WeakPolarHBondContact CD1-OE1 3.37Å |
| 852 | L | 95.2 | Very high | 90.9 | Very high | 0 Ų | 0 | 59.3 Ų | 59.3 | 0% | 0 | 29% | 0.293 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.5 | 132.7 | 176.7 | -54.8 | 178.6 | 0 | 0 | 0 | 108.7 | L839 Y840 R841 V850 F868 Y899 I916 F968 | L839-L852 HydrophobicContact CD1-CB 4.13Å; L839-L852 HydrophobicContact CD2-CD1 4.48Å; Y840-L852 WeakPolarHBondContact O-CA 3.42Å; R841-L852 HydrophobicContact CB-CD2 3.83Å; R841-L852 HydrophobicContact CG-CD2 3.85Å; V850-L852 HydrophobicContact CG1-CD2 4.03Å; V850-L852 HydrophobicContact CG1-CG 4.49Å; L852-F868 HydrophobicContact CD1-CD1 4.31Å; L852-F868 HydrophobicContact CD1-CE1 4.13Å; L852-F868 HydrophobicContact CD2-CD1 3.58Å; L852-F868 HydrophobicContact CD2-CE1 3.88Å; L852-F868 HydrophobicContact CD2-CG 4.07Å; L852-Y899 HydrophobicContact CB-CD1 4.41Å; L852-Y899 HydrophobicContact CB-CD2 4.44Å; L852-Y899 HydrophobicContact CB-CE1 3.95Å; L852-Y899 HydrophobicContact CB-CE2 4.02Å; L852-Y899 HydrophobicContact CD1-CD1 4.46Å; L852-Y899 HydrophobicContact CD1-CD2 3.81Å; L852-Y899 HydrophobicContact CD1-CE2 4.15Å; L852-Y899 HydrophobicContact CD1-CG 4.02Å; L852-Y899 HydrophobicContact CG-CD2 4.03Å; L852-Y899 HydrophobicContact CG-CE2 3.84Å; L852-Y899 PolarHBondContact N-OH 3.44Å; L852-Y899 PolarHBondContact O-OH 3.34Å; L852-I916 HydrophobicContact CB-CD1 4.16Å; L852-F968 HydrophobicContact CD1-CZ 4.11Å |
| 853 | K | 94.2 | Very high | 90.8 | Very high | 27 Ų | 27 | 62.4 Ų | 62.4 | 12% | 0.117 | 31% | 0.312 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -145.4 | 152.6 | -179.6 | -64.7 | 172.9 | 168.3 | 178 | 0 | 110.4 | Y840 F842 I851 T855 E859 E862 | Y840-K853 PolarHBondContact N-O 2.72Å; Y840-K853 PolarHBondContact O-N 2.98Å; F842-K853 HydrophobicContact CD2-CD 4.21Å; F842-K853 HydrophobicContact CD2-CG 4.5Å; F842-K853 HydrophobicContact CE2-CB 4.01Å; F842-K853 HydrophobicContact CE2-CD 3.92Å; F842-K853 HydrophobicContact CE2-CG 4.27Å; I851-K853 HydrophobicContact CG2-CD 4.42Å; I851-K853 HydrophobicContact CG2-CG 4.11Å; K853-T855 VanDerWaalsContact C-N 3.33Å; K853-E859 WeakPolarHBondContact CE-OE1 3.39Å; K853-E859 IonicContact NZ-OE1 3.54Å; K853-E859 PolarHBondContact NZ-OE1 2.68Å; K853-E862 IonicContact NZ-OE1 2.7Å; K853-E862 PolarHBondContact NZ-OE1 3.08Å; K853-E862 IonicContact NZ-OE2 3.93Å; K853-E862 PolarHBondContact NZ-OE2 2.76Å |
| 854 | T | 93.7 | Very high | 90.8 | Very high | 51 Ų | 51 | 62.4 Ų | 62.4 | 31% | 0.313 | 32% | 0.317 | S | S | . | . | S | Bend | trans | -83.3 | -5.7 | 171.3 | 42.9 | 0 | 0 | 0 | 0 | 114.4 | M837 K838 L839 V871 I916 | M837-T854 HydrophobicContact CB-CG2 4.07Å; M837-T854 HydrophobicContact CE-CG2 3.96Å; M837-T854 HydrophobicContact SD-CG2 4.24Å; K838-T854 CarbonylContact O-C 3.55Å; K838-T854 VanDerWaalsContact O-CA 3.29Å; K838-T854 WeakPolarHBondContact O-CA 3.37Å; L839-T854 HydrophobicContact CD1-CG2 4.45Å; T854-V871 HydrophobicContact CG2-CG2 4.24Å; T854-I916 WeakPolarHBondContact CG2-O 3.4Å |
| 855 | T | 92.8 | Very high | 90.8 | Very high | 64 Ų | 64 | 65.2 Ų | 65.2 | 39% | 0.393 | 33% | 0.333 | S | S | . | . | S | Bend | trans | -101.8 | 146.4 | 172.7 | 57.5 | 0 | 0 | 0 | 0 | 111.6 | Y840 F842 K853 E857 | Y840-T855 WeakPolarHBondContact CD2-O 3.49Å; F842-T855 WeakPolarHBondContact CZ-O 3.39Å; K853-T855 VanDerWaalsContact C-N 3.33Å; T855-E857 PolarHBondContact O-N 2.84Å |
| 856 | P | 92.3 | Very high | 91 | Very high | 77 Ų | 77 | 61 Ų | 61 | 50% | 0.5 | 32% | 0.323 | S | S | . | . | trans | -76 | -7.2 | 175.2 | 31.6 | -35.5 | 0 | 0 | 0 | 113.4 | Y840 F842 A858 | Y840-P856 HydrophobicContact CD1-CB 4.21Å; Y840-P856 HydrophobicContact CD2-CB 4.33Å; Y840-P856 HydrophobicContact CE1-CB 3.91Å; Y840-P856 HydrophobicContact CE2-CB 4.04Å; Y840-P856 HydrophobicContact CE2-CG 4.43Å; Y840-P856 HydrophobicContact CG-CB 4.4Å; F842-P856 WeakPolarHBondContact CE1-O 3.15Å; P856-A858 PolarHBondContact O-N 2.91Å | ||
| 857 | E | 91.2 | Very high | 91.3 | Very high | 143 Ų | 143 | 57.4 Ų | 57.4 | 67% | 0.668 | 31% | 0.31 | S | S | * | . | trans | -73.3 | 112 | -173.1 | -64.3 | 176.1 | -177.8 | 0 | 0 | 112.8 | T855 | T855-E857 PolarHBondContact O-N 2.84Š| ||
| 858 | A | 89.3 | Confident | 91.7 | Very high | 54 Ų | 54 | 54.1 Ų | 54.1 | 45% | 0.446 | 30% | 0.297 | S | S | . | . | trans | -79.9 | 125.8 | 173 | 0 | 0 | 0 | 0 | 0 | 111.3 | F842 P856 E862 | F842-A858 HydrophobicContact CD1-CB 3.83Å; F842-A858 HydrophobicContact CE1-CB 3.75Å; P856-A858 PolarHBondContact O-N 2.91Å; A858-E862 HydrophobicContact CB-CB 4.34Å | ||
| 859 | E | 90.2 | Very high | 92.1 | Very high | 101 Ų | 101 | 53.9 Ų | 53.9 | 47% | 0.472 | 30% | 0.295 | S | S | . | . | trans | -66.7 | 160.7 | 168.7 | -67.1 | 165.2 | -135.4 | 0 | 0 | 110.9 | K853 Q861 E862 R897 | K853-E859 WeakPolarHBondContact CE-OE1 3.39Å; K853-E859 IonicContact NZ-OE1 3.54Å; K853-E859 PolarHBondContact NZ-OE1 2.68Å; E859-Q861 PolarHBondContact O-N 3.04Å; E859-E862 HydrophobicContact CB-CG 3.97Å; E859-E862 WeakPolarHBondContact CB-OE2 3.33Å; E859-E862 PolarHBondContact N-OE2 2.94Å; E859-E862 WeakPolarHBondContact O-CB 3.22Å; E859-E862 PolarHBondContact O-N 2.87Å; E859-R897 IonicContact OE1-NH2 3.56Å; E859-R897 PolarHBondContact OE1-NH2 3Å | ||
| 860 | K | 89.8 | Confident | 92.4 | Very high | 203 Ų | 203 | 54.3 Ų | 54.3 | 88% | 0.883 | 30% | 0.297 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -49.6 | -32.4 | -179 | -65.5 | -175.5 | 179.1 | -178.1 | 0 | 113.8 | K845 | K845-K860 PolarHBondContact NZ-O 2.95Š|
| 861 | Q | 90.2 | Very high | 92.5 | Very high | 100 Ų | 100 | 54 Ų | 54 | 47% | 0.467 | 30% | 0.295 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -95 | 9.8 | 179.9 | -57.4 | -162.4 | 25 | 0 | 0 | 114.9 | H844 K845 E859 | H844-Q861 CarbonylContact C-O 3.51Å; H844-Q861 PolarHBondContact CE1-OE1 3.1Å; H844-Q861 VanDerWaalsContact CE1-OE1 3.24Å; K845-Q861 WeakPolarHBondContact CB-O 3.5Å; K845-Q861 WeakPolarHBondContact CG-O 3.41Å; K845-Q861 PolarHBondContact N-O 2.04Å; E859-Q861 PolarHBondContact O-N 3.04Å |
| 862 | E | 92.7 | Very high | 92.5 | Very high | 4 Ų | 4 | 54 Ų | 54 | 2% | 0.019 | 30% | 0.295 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -113.1 | 156.5 | -176.5 | -61.4 | 178.8 | 155.1 | 0 | 0 | 111.7 | F842 L843 K845 I851 K853 A858 E859 R897 | F842-E862 HydrophobicContact CB-CB 4.18Å; F842-E862 HydrophobicContact CD1-CB 4.45Å; L843-E862 CarbonylContact O-C 3.55Å; K845-E862 VanDerWaalsContact CE-O 3.27Å; K845-E862 WeakPolarHBondContact CE-O 3.3Å; K845-E862 PolarHBondContact NZ-O 3.07Å; I851-E862 HydrophobicContact CD1-CG 3.89Å; I851-E862 WeakPolarHBondContact CD1-OE1 3.37Å; K853-E862 IonicContact NZ-OE1 2.7Å; K853-E862 PolarHBondContact NZ-OE1 3.08Å; K853-E862 IonicContact NZ-OE2 3.93Å; K853-E862 PolarHBondContact NZ-OE2 2.76Å; A858-E862 HydrophobicContact CB-CB 4.34Å; E859-E862 HydrophobicContact CB-CG 3.97Å; E859-E862 WeakPolarHBondContact CB-OE2 3.33Å; E859-E862 PolarHBondContact N-OE2 2.94Å; E859-E862 WeakPolarHBondContact O-CB 3.22Å; E859-E862 PolarHBondContact O-N 2.87Å; E862-R897 IonicContact OE1-NH2 2.78Å; E862-R897 PolarHBondContact OE1-NH2 2.93Å; E862-R897 VanDerWaalsContact OE1-NH2 3.12Å |
| 863 | V | 91.7 | Very high | 92.3 | Very high | 65 Ų | 65 | 55.7 Ų | 55.7 | 39% | 0.394 | 31% | 0.307 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -125.4 | 125.2 | 170.3 | -177.4 | 0 | 0 | 0 | 0 | 106.8 | F842 L843 K845 | F842-V863 CarbonylContact C-O 3.57Å; F842-V863 WeakPolarHBondContact CA-O 3.49Å; F842-V863 WeakPolarHBondContact CB-O 3.49Å; L843-V863 PolarHBondContact N-O 3.47Å; L843-V863 PolarHBondContact O-N 3.05Å; K845-V863 HydrophobicContact CD-CG2 4.31Å; K845-V863 HydrophobicContact CG-CG2 3.55Å |
| 864 | S | 92.6 | Very high | 92.1 | Very high | 59 Ų | 59 | 58.9 Ų | 58.9 | 41% | 0.413 | 33% | 0.325 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -67.8 | 136.2 | 175.4 | -173.3 | 0 | 0 | 0 | 0 | 110.9 | G866 | S864-G866 PolarHBondContact OG-N 3.16Å; S864-G866 VanDerWaalsContact OG-N 3.16Å |
| 865 | L | 90.5 | Very high | 91.9 | Very high | 73 Ų | 73 | 58.4 Ų | 58.4 | 38% | 0.382 | 32% | 0.324 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -109.3 | 19.9 | 168.7 | -56.7 | -175.9 | 0 | 0 | 0 | 110.8 | R841 L843 | R841-L865 HydrophobicContact CB-CB 4.46Å; R841-L865 HydrophobicContact CG-CB 4.27Å; R841-L865 HydrophobicContact CG-CD1 4.19Å; R841-L865 WeakPolarHBondContact O-CA 3.38Å; R841-L865 WeakPolarHBondContact O-CB 3.29Å; R841-L865 PolarHBondContact O-N 2.89Å; L843-L865 HydrophobicContact CB-CD1 4.14Å; L843-L865 HydrophobicContact CB-CD2 4.43Å; L843-L865 HydrophobicContact CB-CG 4.29Å |
| 866 | G | 91.3 | Very high | 91.7 | Very high | 31 Ų | 31 | 59.1 Ų | 59.1 | 32% | 0.32 | 33% | 0.326 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | 78.1 | -163.6 | 176.3 | 0 | 0 | 0 | 0 | 0 | 115.3 | R841 S864 F868 | R841-G866 PolarHBondContact N-O 3.27Å; S864-G866 PolarHBondContact OG-N 3.16Å; S864-G866 VanDerWaalsContact OG-N 3.16Å; G866-F868 PolarHBondContact O-N 2.77Å |
| 867 | L | 93.4 | Very high | 91.3 | Very high | 64 Ų | 64 | 56.6 Ų | 56.6 | 34% | 0.335 | 31% | 0.309 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -71.8 | 116.2 | -179.9 | -175.1 | 65.7 | 0 | 0 | 0 | 110.7 | K838 Y840 G869 Y870 K949 | K838-L867 HydrophobicContact CB-CD1 3.7Å; K838-L867 HydrophobicContact CD-CD1 4.29Å; K838-L867 HydrophobicContact CG-CD1 3.95Å; Y840-L867 HydrophobicContact CD1-CD1 4.3Å; Y840-L867 HydrophobicContact CE1-CD1 4.09Å; L867-G869 WeakPolarHBondContact CD1-O 3.37Å; L867-Y870 HydrophobicContact CD2-CE2 3.91Å; L867-K949 PolarHBondContact O-NZ 2.84Å |
| 868 | F | 94.3 | Very high | 90.8 | Very high | 0 Ų | 0 | 50.6 Ų | 50.6 | 0% | 0 | 28% | 0.282 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -80.9 | -36.2 | 178.7 | -160.9 | -129.5 | 0 | 0 | 0 | 111.9 | L839 R841 L852 G866 V932 K949 M970 | L839-F868 HydrophobicContact CD2-CD1 3.98Å; L839-F868 WeakPolarHBondContact O-CA 3.44Å; L839-F868 WeakPolarHBondContact O-CB 3.26Å; L839-F868 PolarHBondContact O-N 3.02Å; R841-F868 HydrophobicContact CB-CB 3.76Å; R841-F868 HydrophobicContact CB-CD2 3.94Å; R841-F868 HydrophobicContact CB-CG 3.9Å; R841-F868 HydrophobicContact CG-CD2 4.32Å; L852-F868 HydrophobicContact CD1-CD1 4.31Å; L852-F868 HydrophobicContact CD1-CE1 4.13Å; L852-F868 HydrophobicContact CD2-CD1 3.58Å; L852-F868 HydrophobicContact CD2-CE1 3.88Å; L852-F868 HydrophobicContact CD2-CG 4.07Å; G866-F868 PolarHBondContact O-N 2.77Å; F868-V932 HydrophobicContact CE1-CB 4.45Å; F868-V932 HydrophobicContact CE1-CG1 3.97Å; F868-V932 HydrophobicContact CE1-CG2 3.6Å; F868-V932 HydrophobicContact CZ-CG1 4Å; F868-V932 HydrophobicContact CZ-CG2 3.96Å; F868-K949 HydrophobicContact CD2-CG 3.9Å; F868-K949 HydrophobicContact CE2-CG 3.58Å; F868-K949 HydrophobicContact CZ-CG 4.33Å; F868-K949 WeakPolarHBondContact O-CD 3.29Å; F868-K949 WeakPolarHBondContact O-CE 3.19Å; F868-K949 PolarHBondContact O-NZ 3.31Å; F868-M970 HydrophobicContact CD1-CE 3.72Å; F868-M970 HydrophobicContact CD1-SD 3.72Å; F868-M970 HydrophobicContact CD2-CE 4.31Å; F868-M970 HydrophobicContact CE1-CE 3.7Å; F868-M970 HydrophobicContact CE1-SD 3.94Å; F868-M970 HydrophobicContact CE2-CE 4.27Å; F868-M970 HydrophobicContact CG-CE 4.04Å; F868-M970 HydrophobicContact CG-SD 4.4Å; F868-M970 HydrophobicContact CZ-CE 3.97Å; F868-M970 WeakPolarHBondContact O-CE 3.26Å |
| 869 | G | 94.1 | Very high | 90.2 | Very high | 1 Ų | 1 | 57.9 Ų | 57.9 | 1% | 0.01 | 30% | 0.304 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | 163.8 | -150.7 | 176.3 | 0 | 0 | 0 | 0 | 0 | 109.4 | L839 L867 | L839-G869 PolarHBondContact N-O 2.9Å; L839-G869 PolarHBondContact O-N 3.35Å; L839-G869 VanDerWaalsContact O-N 3.15Å; L867-G869 WeakPolarHBondContact CD1-O 3.37Å |
| 870 | Y | 94.7 | Very high | 89.8 | Confident | 17 Ų | 17 | 57 Ų | 57 | 7% | 0.067 | 31% | 0.309 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -129.3 | 149.4 | -177.8 | -73.6 | -93.3 | 0 | 0 | 0 | 110.9 | L836 M837 K838 L867 M970 W971 K972 E973 | L836-Y870 HydrophobicContact CB-CD1 3.9Å; L836-Y870 HydrophobicContact CB-CG 4.34Å; M837-Y870 CarbonylContact O-C 3.51Å; M837-Y870 WeakPolarHBondContact O-CA 3.06Å; K838-Y870 HydrophobicContact CD-CE1 4.24Å; K838-Y870 WeakPolarHBondContact CE-OH 3.03Å; K838-Y870 HydrophobicContact CG-CD1 3.97Å; K838-Y870 HydrophobicContact CG-CE1 3.39Å; L867-Y870 HydrophobicContact CD2-CE2 3.91Å; Y870-M970 WeakPolarHBondContact O-CB 3.26Å; Y870-W971 PolarHBondContact N-O 3.39Å; Y870-W971 PolarHBondContact O-N 3.48Å; Y870-K972 WeakPolarHBondContact CD2-O 3.41Å; Y870-K972 VanDerWaalsContact CE2-O 3.28Å; Y870-K972 WeakPolarHBondContact CE2-O 2.75Å; Y870-E973 HydrophobicContact CD2-CB 4.4Å; Y870-E973 HydrophobicContact CE2-CB 3.83Å; Y870-E973 HydrophobicContact CE2-CG 3.89Å; Y870-E973 PolarHBondContact OH-OE1 3.05Å |
| 871 | V | 94.7 | Very high | 89.6 | Confident | 0 Ų | 0 | 47.4 Ų | 47.4 | 0% | 0 | 27% | 0.267 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -138.8 | 152.9 | 178.5 | -60.1 | 0 | 0 | 0 | 0 | 110.6 | L836 M837 L839 T854 V919 | L836-V871 CarbonylContact C-O 3.52Å; M837-V871 HydrophobicContact CB-CG2 4.09Å; M837-V871 HydrophobicContact CE-CG2 4.04Å; M837-V871 PolarHBondContact N-O 3.4Å; M837-V871 PolarHBondContact O-N 3.46Å; L839-V871 HydrophobicContact CB-CG1 4.13Å; L839-V871 HydrophobicContact CD2-CG1 3.8Å; L839-V871 HydrophobicContact CG-CG1 4.43Å; T854-V871 HydrophobicContact CG2-CG2 4.24Å; V871-V919 HydrophobicContact CB-CG1 4.07Å; V871-V919 HydrophobicContact CG1-CG1 3.55Å |
| 872 | A | 93.6 | Very high | 89.3 | Confident | 0 Ų | 0 | 46 Ų | 46 | 0% | 0 | 26% | 0.263 | C | S | . | . | B | Isolated β-bridge | trans | -73.4 | 149.4 | 178.9 | 0 | 0 | 0 | 0 | 0 | 112 | L836 M837 D874 P877 L884 G917 Y918 I976 | L836-A872 HydrophobicContact CD2-CB 4.3Å; M837-A872 WeakPolarHBondContact CE-O 3.07Å; A872-D874 WeakPolarHBondContact CB-O 3.34Å; A872-P877 HydrophobicContact CB-CB 4.44Å; A872-P877 HydrophobicContact CB-CG 4.28Å; A872-L884 HydrophobicContact CB-CD1 3.57Å; A872-G917 WeakPolarHBondContact O-CA 3.13Å; A872-Y918 PolarHBondContact N-O 2.99Å; A872-Y918 PolarHBondContact O-N 2.91Å; A872-I976 HydrophobicContact CB-CD1 3.98Å |
| 873 | S | 91.1 | Very high | 88.9 | Confident | 36 Ų | 36 | 52.4 Ų | 52.4 | 25% | 0.252 | 30% | 0.297 | S | S | . | . | S | Bend | trans | -70 | -33.3 | 172.5 | 48.5 | 0 | 0 | 0 | 0 | 112.7 | Y918 | S873-Y918 WeakPolarHBondContact O-CD2 3.18Å; S873-Y918 VanDerWaalsContact O-CE2 3.26Å; S873-Y918 WeakPolarHBondContact O-CE2 3.32Å |
| 874 | D | 89.9 | Confident | 88.9 | Confident | 93 Ų | 93 | 49.8 Ų | 49.8 | 50% | 0.497 | 28% | 0.281 | S | S | . | . | S | Bend | trans | -135.4 | 160.9 | -169.3 | -56.1 | -82.8 | 0 | 0 | 0 | 110.6 | A872 N876 Y918 | A872-D874 WeakPolarHBondContact CB-O 3.34Å; D874-N876 VanDerWaalsContact C-N 3.32Å; D874-Y918 VanDerWaalsContact CA-CD2 3.43Å; D874-Y918 WeakPolarHBondContact O-CB 3.38Å |
| 875 | S | 90 | Very high | 88.9 | Confident | 42 Ų | 42 | 49.5 Ų | 49.5 | 29% | 0.294 | 28% | 0.275 | S | S | . | . | S | Bend | trans | -70.5 | -28.9 | 179 | 65.5 | 0 | 0 | 0 | 0 | 113.3 | P877 D883 L884 | S875-P877 VanDerWaalsContact O-CD 3.26Å; S875-P877 WeakPolarHBondContact O-CD 3.41Å; S875-D883 PolarHBondContact O-N 3.32Å; S875-L884 WeakPolarHBondContact O-CB 3.13Å; S875-L884 PolarHBondContact O-N 2.04Å |
| 876 | N | 88.2 | Confident | 89.1 | Confident | 79 Ų | 79 | 46.9 Ų | 46.9 | 42% | 0.422 | 26% | 0.264 | S | S | . | . | trans | -122 | 66.9 | -174.9 | -60.6 | -3.7 | 0 | 0 | 0 | 110.5 | D874 T878 C881 N882 D883 | D874-N876 VanDerWaalsContact C-N 3.32Å; N876-T878 PolarHBondContact O-N 3.43Å; N876-C881 CarbonylContact C-O 3.43Å; N876-N882 HydrophobicContact CB-CB 4.43Å; N876-D883 PolarHBondContact OD1-N 2.75Å | ||
| 877 | P | 83.1 | Confident | 89.4 | Confident | 23 Ų | 23 | 45.4 Ų | 45.4 | 15% | 0.149 | 25% | 0.248 | C | C | . | . | trans | -69.6 | -25.1 | -171.8 | 25.9 | -35.7 | 0 | 0 | 0 | 115.1 | V834 A872 S875 C881 L884 I976 | V834-P877 HydrophobicContact CB-CB 4.4Å; V834-P877 HydrophobicContact CG1-CB 3.53Å; V834-P877 HydrophobicContact CG2-CB 3.99Å; V834-P877 WeakPolarHBondContact CG2-O 3.33Å; A872-P877 HydrophobicContact CB-CB 4.44Å; A872-P877 HydrophobicContact CB-CG 4.28Å; S875-P877 VanDerWaalsContact O-CD 3.26Å; S875-P877 WeakPolarHBondContact O-CD 3.41Å; P877-C881 WeakPolarHBondContact CD-O 3.45Å; P877-C881 HydrophobicContact CG-CB 4.08Å; P877-L884 HydrophobicContact CG-CD1 3.69Å; P877-I976 HydrophobicContact CB-CD1 3.93Å; P877-I976 HydrophobicContact CG-CD1 3.48Å; P877-I976 VanDerWaalsContact CG-CD1 3.48Å; P877-I976 HydrophobicContact CG-CG2 4.36Å | ||
| 878 | T | 81.9 | Confident | 89.4 | Confident | 17 Ų | 17 | 44 Ų | 44 | 10% | 0.104 | 24% | 0.239 | C | C | . | . | S | Bend | trans | -138.1 | 170.5 | 172.7 | 64.1 | 0 | 0 | 0 | 0 | 110.5 | V834 N876 S880 C881 I976 | V834-T878 HydrophobicContact CG2-CG2 3.28Å; N876-T878 PolarHBondContact O-N 3.43Å; T878-S880 PolarHBondContact O-N 2.87Å; T878-S880 PolarHBondContact OG1-N 3.19Å; T878-S880 PolarHBondContact OG1-OG 3.25Å; T878-C881 PolarHBondContact N-O 3.48Å; T878-C881 CarbonylContact O-C 3.53Å; T878-C881 PolarHBondContact O-N 3.03Å; T878-C881 VanDerWaalsContact OG1-CB 3.29Å; T878-C881 WeakPolarHBondContact OG1-CB 3.33Å; T878-C881 PolarHBondContact OG1-N 3.25Å; T878-I976 HydrophobicContact CG2-CG2 4.16Å |
| 879 | K | 77.1 | Confident | 89.5 | Confident | 208 Ų | 208 | 44.5 Ų | 44.5 | 90% | 0.904 | 24% | 0.241 | S | C | * | . | S | Bend | trans | -64.8 | -25.9 | 169.9 | -65.5 | 178.8 | -178 | 173.9 | 0 | 112.6 | N882 | K879-N882 PolarHBondContact O-ND2 2.82Š|
| 880 | S | 81.1 | Confident | 89.5 | Confident | 81 Ų | 81 | 45.3 Ų | 45.3 | 57% | 0.566 | 24% | 0.244 | S | C | * | . | S | Bend | trans | -82.1 | -37.2 | 175.9 | 42.5 | 0 | 0 | 0 | 0 | 113 | T878 S977 | T878-S880 PolarHBondContact O-N 2.87Å; T878-S880 PolarHBondContact OG1-N 3.19Å; T878-S880 PolarHBondContact OG1-OG 3.25Å; S880-S977 WeakPolarHBondContact CB-OXT 2.89Å; S880-S977 VanDerWaalsContact OG-C 3.27Å; S880-S977 PolarHBondContact OG-O 2.69Å; S880-S977 PolarHBondContact OG-OXT 2.77Å |
| 881 | C | 84.6 | Confident | 89.3 | Confident | 2 Ų | 2 | 47.6 Ų | 47.6 | 1% | 0.014 | 25% | 0.254 | C | S | . | . | trans | -106.9 | 100.6 | -179.1 | -178.1 | 0 | 0 | 0 | 0 | 110.9 | N876 P877 T878 C926 I976 | N876-C881 CarbonylContact C-O 3.43Å; P877-C881 WeakPolarHBondContact CD-O 3.45Å; P877-C881 HydrophobicContact CG-CB 4.08Å; T878-C881 PolarHBondContact N-O 3.48Å; T878-C881 CarbonylContact O-C 3.53Å; T878-C881 PolarHBondContact O-N 3.03Å; T878-C881 VanDerWaalsContact OG1-CB 3.29Å; T878-C881 WeakPolarHBondContact OG1-CB 3.33Å; T878-C881 PolarHBondContact OG1-N 3.25Å; C881-C926 VanDerWaalsContact CA-SG 3.52Å; C881-C926 HydrophobicContact CB-CB 3.74Å; C881-C926 WeakPolarHBondContact CB-SG 3.5Å; C881-C926 WeakPolarHBondContact SG-CB 3.45Å; C881-C926 CovalentContact SG-SG 2.02Å; C881-C926 PolarHBondContact SG-SG 2.68Å; C881-I976 HydrophobicContact CB-CG2 3.51Å | ||
| 882 | N | 84.7 | Confident | 89 | Confident | 71 Ų | 71 | 51.9 Ų | 51.9 | 38% | 0.38 | 27% | 0.27 | S | S | . | . | trans | -119.3 | 168.8 | 171.1 | -54.4 | -89.8 | 0 | 0 | 0 | 109.1 | N876 K879 L884 | N876-N882 HydrophobicContact CB-CB 4.43Å; K879-N882 PolarHBondContact O-ND2 2.82Å; N882-L884 PolarHBondContact O-N 3.04Å | ||
| 883 | D | 83.5 | Confident | 88.5 | Confident | 139 Ų | 139 | 54.1 Ų | 54.1 | 74% | 0.743 | 29% | 0.293 | S | S | * | . | trans | 62.5 | 35.5 | 171.9 | -49 | -42 | 0 | 0 | 0 | 114.3 | S875 N876 | S875-D883 PolarHBondContact O-N 3.32Å; N876-D883 PolarHBondContact OD1-N 2.75Å | ||
| 884 | L | 91.8 | Very high | 87.9 | Confident | 9 Ų | 9 | 59.1 Ų | 59.1 | 5% | 0.047 | 32% | 0.318 | C | S | . | . | P | Polyproline II helix | trans | -68.8 | 137.1 | 167.8 | -68.2 | 179.7 | 0 | 0 | 0 | 111.6 | A872 S875 P877 N882 C926 W971 I976 | A872-L884 HydrophobicContact CB-CD1 3.57Å; S875-L884 WeakPolarHBondContact O-CB 3.13Å; S875-L884 PolarHBondContact O-N 2.04Å; P877-L884 HydrophobicContact CG-CD1 3.69Å; N882-L884 PolarHBondContact O-N 3.04Å; L884-C926 HydrophobicContact CD2-CB 4.27Å; L884-W971 HydrophobicContact CD1-CH2 3.82Å; L884-W971 HydrophobicContact CD1-CZ2 4.42Å; L884-W971 HydrophobicContact CD2-CH2 4.07Å; L884-W971 HydrophobicContact CD2-CZ2 4.44Å; L884-I976 HydrophobicContact CD1-CD1 4.2Å |
| 885 | D | 93.9 | Very high | 87.2 | Confident | 53 Ų | 53 | 60.6 Ų | 60.6 | 28% | 0.283 | 32% | 0.319 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -70.9 | 136 | -179.7 | -64.3 | -92.1 | 0 | 0 | 0 | 112.1 | L887 L901 Y918 V919 S921 | D885-L887 PolarHBondContact O-N 2.86Å; D885-L901 HydrophobicContact CB-CB 4.1Å; D885-L901 HydrophobicContact CB-CD1 3.79Å; D885-L901 HydrophobicContact CB-CD2 3.78Å; D885-L901 HydrophobicContact CB-CG 4.08Å; D885-Y918 CarbonylContact O-C 3.5Å; D885-Y918 WeakPolarHBondContact O-CA 3.21Å; D885-V919 PolarHBondContact N-O 2.86Å; D885-V919 PolarHBondContact O-N 2.93Å; D885-S921 WeakPolarHBondContact OD2-CB 3.4Å; D885-S921 PolarHBondContact OD2-N 3.32Å; D885-S921 PolarHBondContact OD2-OG 3.4Å |
| 886 | A | 94.7 | Very high | 87.1 | Confident | 18 Ų | 18 | 58.7 Ų | 58.7 | 15% | 0.149 | 31% | 0.306 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -72 | 125.3 | 174.8 | 0 | 0 | 0 | 0 | 0 | 111.3 | W888 I915 Y918 | A886-W888 PolarHBondContact O-N 2.88Å; A886-I915 HydrophobicContact CB-CD1 3.96Å; A886-I915 HydrophobicContact CB-CG1 4.14Å; A886-I915 HydrophobicContact CB-CG2 4.29Å; A886-Y918 HydrophobicContact CB-CD1 3.93Å; A886-Y918 HydrophobicContact CB-CE1 3.75Å |
| 887 | L | 96.3 | Very high | 87.2 | Confident | 0 Ų | 0 | 56.1 Ų | 56.1 | 0% | 0 | 29% | 0.29 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -87.6 | 105.3 | 178.2 | -172.8 | 58.4 | 0 | 0 | 0 | 111 | D885 L901 I915 I916 G917 V919 F968 | D885-L887 PolarHBondContact O-N 2.86Å; L887-L901 HydrophobicContact CD1-CD2 4.08Å; L887-I915 WeakPolarHBondContact O-CA 3.42Å; L887-I916 HydrophobicContact CB-CG1 4.09Å; L887-I916 HydrophobicContact CD2-CD1 3.69Å; L887-I916 HydrophobicContact CD2-CG1 3.97Å; L887-I916 HydrophobicContact CG-CD1 3.99Å; L887-I916 HydrophobicContact CG-CG1 3.86Å; L887-I916 VanDerWaalsContact O-CG1 3.28Å; L887-I916 WeakPolarHBondContact O-CG1 3.48Å; L887-I916 PolarHBondContact O-N 3.02Å; L887-G917 WeakPolarHBondContact CB-O 3.47Å; L887-G917 PolarHBondContact N-O 2.78Å; L887-V919 HydrophobicContact CB-CG1 4.27Å; L887-V919 HydrophobicContact CB-CG2 3.95Å; L887-V919 HydrophobicContact CD1-CG2 4.38Å; L887-V919 HydrophobicContact CD2-CG1 4Å; L887-F968 HydrophobicContact CD1-CD1 3.63Å; L887-F968 HydrophobicContact CD1-CE1 3.59Å; L887-F968 HydrophobicContact CD1-CE2 4.46Å; L887-F968 HydrophobicContact CD1-CG 4.14Å; L887-F968 HydrophobicContact CD1-CZ 4.02Å; L887-F968 HydrophobicContact CD2-CD2 4.26Å; L887-F968 HydrophobicContact CD2-CE1 4.08Å; L887-F968 HydrophobicContact CD2-CE2 3.7Å; L887-F968 HydrophobicContact CD2-CZ 3.61Å; L887-F968 HydrophobicContact CG-CZ 4.5Å |
| 888 | W | 94.9 | Very high | 87.7 | Confident | 35 Ų | 35 | 55.8 Ų | 55.8 | 13% | 0.133 | 29% | 0.287 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -89.9 | 121.3 | -176 | -67.4 | 90.1 | 0 | 0 | 0 | 113.2 | A886 Y899 T900 E903 I915 | A886-W888 PolarHBondContact O-N 2.88Å; W888-Y899 WeakPolarHBondContact O-CA 3.37Å; W888-T900 PolarHBondContact N-O 3.31Å; W888-T900 PolarHBondContact O-N 3.01Å; W888-E903 HydrophobicContact CD2-CB 4.48Å; W888-E903 HydrophobicContact CH2-CB 4.23Å; W888-E903 HydrophobicContact CH2-CG 3.66Å; W888-E903 WeakPolarHBondContact CH2-OE1 3.3Å; W888-E903 HydrophobicContact CZ2-CB 3.56Å; W888-E903 HydrophobicContact CZ2-CG 3.49Å; W888-E903 VanDerWaalsContact CZ2-CG 3.49Å; W888-E903 HydrophobicContact CZ3-CG 4.38Å; W888-I915 HydrophobicContact CD2-CG1 3.95Å; W888-I915 HydrophobicContact CE3-CG1 4.02Å; W888-I915 HydrophobicContact CH2-CD1 4.15Å; W888-I915 HydrophobicContact CH2-CG1 3.97Å; W888-I915 HydrophobicContact CZ2-CD1 3.92Å; W888-I915 HydrophobicContact CZ2-CG1 3.86Å; W888-I915 HydrophobicContact CZ3-CG1 4.04Å |
| 889 | E | 94.7 | Very high | 88.3 | Confident | 11 Ų | 11 | 55 Ų | 55 | 5% | 0.051 | 28% | 0.282 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -83.4 | 109.5 | 168.2 | -179.4 | 178.1 | -118.4 | 0 | 0 | 111.7 | K891 R897 Y899 G913 K914 I916 | E889-K891 WeakPolarHBondContact OE2-CE 3.4Å; E889-K891 IonicContact OE2-NZ 3.67Å; E889-K891 PolarHBondContact OE2-NZ 3.17Å; E889-R897 WeakPolarHBondContact OE1-CD 3.39Å; E889-R897 IonicContact OE1-CZ 2.66Å; E889-R897 IonicContact OE1-NE 3.87Å; E889-R897 IonicContact OE1-NH1 2.74Å; E889-R897 PolarHBondContact OE1-NH1 2.88Å; E889-R897 IonicContact OE2-NH1 3.68Å; E889-R897 PolarHBondContact OE2-NH1 2.99Å; E889-Y899 HydrophobicContact CB-CD1 3.99Å; E889-Y899 HydrophobicContact CB-CE1 3.58Å; E889-Y899 HydrophobicContact CG-CD1 4.28Å; E889-Y899 HydrophobicContact CG-CE1 3.49Å; E889-Y899 VanDerWaalsContact CG-CE1 3.49Å; E889-Y899 PolarHBondContact OE1-OH 3.34Å; E889-G913 VanDerWaalsContact O-CA 3.32Å; E889-G913 WeakPolarHBondContact O-CA 3.34Å; E889-K914 WeakPolarHBondContact CB-O 3.36Å; E889-K914 PolarHBondContact N-O 3.02Å; E889-K914 PolarHBondContact O-N 2.94Å; E889-K914 VanDerWaalsContact O-N 3.1Å; E889-I916 HydrophobicContact CB-CG2 3.87Å |
| 890 | W | 94.2 | Very high | 89.1 | Confident | 18 Ų | 18 | 46.3 Ų | 46.3 | 7% | 0.068 | 25% | 0.246 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -97.1 | 134.7 | 175 | -69.9 | 98.7 | 0 | 0 | 0 | 112.8 | R897 M898 T900 S902 E903 E904 A905 P906 Y910 | W890-R897 CarbonylContact O-C 3.5Å; W890-R897 VanDerWaalsContact O-CA 3.29Å; W890-R897 WeakPolarHBondContact O-CA 3.5Å; W890-M898 HydrophobicContact CB-CB 4.36Å; W890-M898 PolarHBondContact N-O 2.93Å; W890-M898 PolarHBondContact O-N 2.74Å; W890-T900 PolarHBondContact NE1-OG1 3.2Å; W890-S902 PolarHBondContact NE1-O 3.18Å; W890-E903 VanDerWaalsContact CH2-O 3.26Å; W890-E903 WeakPolarHBondContact CH2-O 3.43Å; W890-E903 WeakPolarHBondContact CZ2-O 3.3Å; W890-E904 WeakPolarHBondContact CZ2-O 3.47Å; W890-A905 HydrophobicContact CE3-CB 4.13Å; W890-A905 HydrophobicContact CH2-CB 3.91Å; W890-A905 HydrophobicContact CZ3-CB 3.62Å; W890-P906 HydrophobicContact CB-CG 4.44Å; W890-P906 HydrophobicContact CD2-CG 4.42Å; W890-P906 HydrophobicContact CG-CG 3.97Å; W890-Y910 HydrophobicContact CB-CD1 3.87Å; W890-Y910 HydrophobicContact CB-CG 4.32Å |
| 891 | K | 91.8 | Very high | 89.7 | Confident | 64 Ų | 64 | 44.3 Ų | 44.3 | 28% | 0.278 | 23% | 0.229 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -116.1 | 126.1 | -177.4 | -60.5 | -179.2 | -179.9 | 78.9 | 0 | 111.7 | E889 G893 R911 | E889-K891 WeakPolarHBondContact OE2-CE 3.4Å; E889-K891 IonicContact OE2-NZ 3.67Å; E889-K891 PolarHBondContact OE2-NZ 3.17Å; K891-G893 PolarHBondContact O-N 3.37Å; K891-R911 PolarHBondContact N-O 2.86Å; K891-R911 PolarHBondContact O-N 2.95Å |
| 892 | R | 88.8 | Confident | 89.8 | Confident | 90 Ų | 90 | 47 Ų | 47 | 34% | 0.34 | 25% | 0.248 | S | C | . | . | trans | -99.3 | 62.5 | 170 | -169.9 | 165.2 | 68.6 | 167 | -2.4 | 110.3 | N896 G909 Y910 K943 | R892-N896 PolarHBondContact N-O 2.99Å; R892-G909 WeakPolarHBondContact CG-O 3.43Å; R892-Y910 HydrophobicContact CB-CD1 3.71Å; R892-Y910 HydrophobicContact CB-CE1 3.67Å; R892-Y910 HydrophobicContact CB-CG 4.15Å; R892-K943 PolarHBondContact NH2-O 2.82Å | ||
| 893 | G | 82.1 | Confident | 90 | Very high | 47 Ų | 47 | 50.1 Ų | 50.1 | 49% | 0.485 | 26% | 0.26 | S | S | . | . | S | Bend | trans | 54.7 | -158.5 | -163.7 | 0 | 0 | 0 | 0 | 0 | 112 | K891 K895 | K891-G893 PolarHBondContact O-N 3.37Å; G893-K895 PolarHBondContact O-N 3.18Å |
| 894 | N | 78 | Confident | 90.2 | Very high | 142 Ų | 142 | 50.9 Ų | 50.9 | 76% | 0.759 | 26% | 0.259 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -79.9 | 39.7 | -174.1 | -50.1 | 14.1 | 0 | 0 | 0 | 112.3 | W847 | W847-N894 PolarHBondContact NE1-O 2.71Š|
| 895 | K | 75.6 | Confident | 90 | Very high | 124 Ų | 124 | 53 Ų | 53 | 54% | 0.539 | 28% | 0.279 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -136.9 | -23.8 | -166.3 | -66.5 | 174.7 | -175.8 | 165.8 | 0 | 115.7 | W847 Y849 G893 | W847-K895 HydrophobicContact CZ2-CG 4.4Å; Y849-K895 VanDerWaalsContact CD1-O 3.26Å; Y849-K895 WeakPolarHBondContact CD1-O 3.34Å; Y849-K895 WeakPolarHBondContact CE1-O 3.41Å; G893-K895 PolarHBondContact O-N 3.18Å |
| 896 | N | 87.7 | Confident | 89.6 | Confident | 2 Ų | 2 | 53 Ų | 53 | 1% | 0.011 | 28% | 0.281 | C | S | . | . | trans | -164.9 | 141.3 | 175.3 | -158.5 | 43 | 0 | 0 | 0 | 109.7 | Y849 R892 Y910 N945 | Y849-N896 VanDerWaalsContact CB-OD1 3.28Å; Y849-N896 WeakPolarHBondContact CB-OD1 3.4Å; R892-N896 PolarHBondContact N-O 2.99Å; N896-Y910 PolarHBondContact ND2-OH 2.8Å; N896-N945 PolarHBondContact ND2-ND2 2.88Å; N896-N945 PolarHBondContact OD1-N 3.22Å; N896-N945 VanDerWaalsContact OD1-N 3.1Å | ||
| 897 | R | 90.9 | Very high | 89.2 | Confident | 25 Ų | 25 | 55.4 Ų | 55.4 | 9% | 0.094 | 29% | 0.289 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -108.4 | 158.3 | 167.8 | -61 | -175.5 | -158.7 | -130.2 | 10.5 | 109.9 | Y849 E859 E862 E889 W890 Y899 N945 | Y849-R897 HydrophobicContact CD2-CB 4.27Å; Y849-R897 HydrophobicContact CD2-CG 4.24Å; Y849-R897 HydrophobicContact CE2-CB 4.22Å; Y849-R897 HydrophobicContact CE2-CG 3.69Å; E859-R897 IonicContact OE1-NH2 3.56Å; E859-R897 PolarHBondContact OE1-NH2 3Å; E862-R897 IonicContact OE1-NH2 2.78Å; E862-R897 PolarHBondContact OE1-NH2 2.93Å; E862-R897 VanDerWaalsContact OE1-NH2 3.12Å; E889-R897 WeakPolarHBondContact OE1-CD 3.39Å; E889-R897 IonicContact OE1-CZ 2.66Å; E889-R897 IonicContact OE1-NE 3.87Å; E889-R897 IonicContact OE1-NH1 2.74Å; E889-R897 PolarHBondContact OE1-NH1 2.88Å; E889-R897 IonicContact OE2-NH1 3.68Å; E889-R897 PolarHBondContact OE2-NH1 2.99Å; W890-R897 CarbonylContact O-C 3.5Å; W890-R897 VanDerWaalsContact O-CA 3.29Å; W890-R897 WeakPolarHBondContact O-CA 3.5Å; R897-Y899 HydrophobicContact CB-CE2 4.15Å; R897-Y899 VanDerWaalsContact CD-OH 3.24Å; R897-Y899 WeakPolarHBondContact CD-OH 3.38Å; R897-N945 WeakPolarHBondContact O-CB 3.34Å; R897-N945 PolarHBondContact O-ND2 3.2Å |
| 898 | M | 92.9 | Very high | 88.6 | Confident | 15 Ų | 15 | 67.6 Ų | 67.6 | 7% | 0.074 | 34% | 0.335 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -146.7 | 145.3 | 174.2 | -155.1 | 152.7 | 72.9 | 0 | 0 | 108.9 | W890 P906 Y910 N945 Y947 | W890-M898 HydrophobicContact CB-CB 4.36Å; W890-M898 PolarHBondContact N-O 2.93Å; W890-M898 PolarHBondContact O-N 2.74Å; M898-P906 HydrophobicContact CE-CB 3.7Å; M898-P906 HydrophobicContact CE-CG 3.32Å; M898-Y910 HydrophobicContact CB-CD1 4.32Å; M898-Y910 HydrophobicContact CB-CE1 3.75Å; M898-Y910 HydrophobicContact CE-CD2 4.23Å; M898-Y910 HydrophobicContact CE-CE1 4.47Å; M898-Y910 HydrophobicContact CE-CE2 3.82Å; M898-Y910 HydrophobicContact SD-CE2 4.37Å; M898-N945 WeakPolarHBondContact CB-ND2 3.36Å; M898-N945 WeakPolarHBondContact CG-ND2 3.31Å; M898-N945 PolarHBondContact SD-ND2 2.98Å; M898-Y947 VanDerWaalsContact CG-OH 3.31Å; M898-Y947 WeakPolarHBondContact CG-OH 3.43Å |
| 899 | Y | 95 | Very high | 88.2 | Confident | 1 Ų | 1 | 67.9 Ų | 67.9 | 0% | 0.004 | 35% | 0.349 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -122.3 | 127.3 | -176.4 | -58 | -83.3 | 0 | 0 | 0 | 109.5 | L852 W888 E889 R897 I916 Y947 | L852-Y899 HydrophobicContact CB-CD1 4.41Å; L852-Y899 HydrophobicContact CB-CD2 4.44Å; L852-Y899 HydrophobicContact CB-CE1 3.95Å; L852-Y899 HydrophobicContact CB-CE2 4.02Å; L852-Y899 HydrophobicContact CD1-CD1 4.46Å; L852-Y899 HydrophobicContact CD1-CD2 3.81Å; L852-Y899 HydrophobicContact CD1-CE2 4.15Å; L852-Y899 HydrophobicContact CD1-CG 4.02Å; L852-Y899 HydrophobicContact CG-CD2 4.03Å; L852-Y899 HydrophobicContact CG-CE2 3.84Å; L852-Y899 PolarHBondContact N-OH 3.44Å; L852-Y899 PolarHBondContact O-OH 3.34Å; W888-Y899 WeakPolarHBondContact O-CA 3.37Å; E889-Y899 HydrophobicContact CB-CD1 3.99Å; E889-Y899 HydrophobicContact CB-CE1 3.58Å; E889-Y899 HydrophobicContact CG-CD1 4.28Å; E889-Y899 HydrophobicContact CG-CE1 3.49Å; E889-Y899 VanDerWaalsContact CG-CE1 3.49Å; E889-Y899 PolarHBondContact OE1-OH 3.34Å; R897-Y899 HydrophobicContact CB-CE2 4.15Å; R897-Y899 VanDerWaalsContact CD-OH 3.24Å; R897-Y899 WeakPolarHBondContact CD-OH 3.38Å; Y899-I916 HydrophobicContact CD1-CD1 3.68Å; Y899-I916 HydrophobicContact CE1-CD1 3.76Å; Y899-Y947 AromaticContact CD2-CD2 3.97Å; Y899-Y947 HydrophobicContact CD2-CD2 3.97Å; Y899-Y947 AromaticContact CD2-CE2 3.62Å; Y899-Y947 HydrophobicContact CD2-CE2 3.62Å; Y899-Y947 AromaticContact CD2-CZ 3.94Å; Y899-Y947 HydrophobicContact CE2-CD2 4.49Å; Y899-Y947 HydrophobicContact CE2-CE2 4.32Å; Y899-Y947 PolarHBondContact N-OH 2.84Å; Y899-Y947 PolarHBondContact O-OH 2.71Å |
| 900 | T | 93.7 | Very high | 87.9 | Confident | 25 Ų | 25 | 67.9 Ų | 67.9 | 15% | 0.153 | 35% | 0.349 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -145.3 | 163.2 | -173.7 | 58.2 | 0 | 0 | 0 | 0 | 111.5 | W888 W890 S902 P906 | W888-T900 PolarHBondContact N-O 3.31Å; W888-T900 PolarHBondContact O-N 3.01Å; W890-T900 PolarHBondContact NE1-OG1 3.2Å; T900-S902 PolarHBondContact OG1-O 3.28Å; T900-P906 HydrophobicContact CG2-CB 4.11Å; T900-P906 HydrophobicContact CG2-CG 4.06Å |
| 901 | L | 93.5 | Very high | 87.6 | Confident | 39 Ų | 39 | 75.8 Ų | 75.8 | 20% | 0.204 | 38% | 0.379 | C | S | . | . | S | Bend | trans | -90 | -17.2 | 175 | -56.1 | -174.7 | 0 | 0 | 0 | 113.7 | D885 L887 V919 P967 F968 | D885-L901 HydrophobicContact CB-CB 4.1Å; D885-L901 HydrophobicContact CB-CD1 3.79Å; D885-L901 HydrophobicContact CB-CD2 3.78Å; D885-L901 HydrophobicContact CB-CG 4.08Å; L887-L901 HydrophobicContact CD1-CD2 4.08Å; L901-V919 HydrophobicContact CD2-CG2 3.41Å; L901-V919 VanDerWaalsContact CD2-CG2 3.41Å; L901-P967 VanDerWaalsContact CD1-O 3.29Å; L901-P967 WeakPolarHBondContact CD1-O 3.44Å; L901-F968 HydrophobicContact CD1-CB 4.38Å; L901-F968 HydrophobicContact CD2-CB 4.02Å; L901-F968 HydrophobicContact CG-CB 4.49Å |
| 902 | S | 88.1 | Confident | 86.9 | Confident | 59 Ų | 59 | 78.8 Ų | 78.8 | 41% | 0.413 | 40% | 0.397 | S | S | . | . | trans | -82.6 | 140.4 | 174.7 | -174.7 | 0 | 0 | 0 | 0 | 112.4 | W890 T900 E904 | W890-S902 PolarHBondContact NE1-O 3.18Å; T900-S902 PolarHBondContact OG1-O 3.28Å; S902-E904 VanDerWaalsContact C-N 3.26Å; S902-E904 WeakPolarHBondContact OG-CB 3.44Å; S902-E904 PolarHBondContact OG-N 2.8Å | ||
| 903 | E | 88.4 | Confident | 86.4 | Confident | 137 Ų | 137 | 75.7 Ų | 75.7 | 64% | 0.64 | 39% | 0.394 | S | S | * | . | S | Bend | trans | -73 | -14 | 166.9 | 179.4 | 163.1 | -158.5 | 0 | 0 | 112.9 | W888 W890 | W888-E903 HydrophobicContact CD2-CB 4.48Å; W888-E903 HydrophobicContact CH2-CB 4.23Å; W888-E903 HydrophobicContact CH2-CG 3.66Å; W888-E903 WeakPolarHBondContact CH2-OE1 3.3Å; W888-E903 HydrophobicContact CZ2-CB 3.56Å; W888-E903 HydrophobicContact CZ2-CG 3.49Å; W888-E903 VanDerWaalsContact CZ2-CG 3.49Å; W888-E903 HydrophobicContact CZ3-CG 4.38Å; W890-E903 VanDerWaalsContact CH2-O 3.26Å; W890-E903 WeakPolarHBondContact CH2-O 3.43Å; W890-E903 WeakPolarHBondContact CZ2-O 3.3Å |
| 904 | E | 87.8 | Confident | 86.8 | Confident | 154 Ų | 154 | 79.6 Ų | 79.6 | 72% | 0.72 | 40% | 0.397 | S | S | * | . | S | Bend | trans | -77.8 | 142.9 | 173 | -62.4 | -165.6 | 149.1 | 0 | 0 | 112.3 | W890 S902 P906 | W890-E904 WeakPolarHBondContact CZ2-O 3.47Å; S902-E904 VanDerWaalsContact C-N 3.26Å; S902-E904 WeakPolarHBondContact OG-CB 3.44Å; S902-E904 PolarHBondContact OG-N 2.8Å; E904-P906 WeakPolarHBondContact O-CD 3.41Å; E904-P906 VanDerWaalsContact O-N 3.13Å |
| 905 | A | 86.9 | Confident | 87.6 | Confident | 55 Ų | 55 | 75.5 Ų | 75.5 | 46% | 0.455 | 38% | 0.375 | S | S | . | . | trans | -67.5 | 108.7 | -179.5 | 0 | 0 | 0 | 0 | 0 | 111.1 | W890 Q907 | W890-A905 HydrophobicContact CE3-CB 4.13Å; W890-A905 HydrophobicContact CH2-CB 3.91Å; W890-A905 HydrophobicContact CZ3-CB 3.62Å; A905-Q907 VanDerWaalsContact C-N 3.29Å; A905-Q907 PolarHBondContact O-N 2.88Å | ||
| 906 | P | 85.9 | Confident | 88.5 | Confident | 51 Ų | 51 | 70.4 Ų | 70.4 | 33% | 0.331 | 35% | 0.353 | S | S | . | . | S | Bend | trans | -69 | -19.4 | -159.4 | 24.9 | -36.8 | 0 | 0 | 0 | 115.3 | W890 M898 T900 E904 | W890-P906 HydrophobicContact CB-CG 4.44Å; W890-P906 HydrophobicContact CD2-CG 4.42Å; W890-P906 HydrophobicContact CG-CG 3.97Å; M898-P906 HydrophobicContact CE-CB 3.7Å; M898-P906 HydrophobicContact CE-CG 3.32Å; T900-P906 HydrophobicContact CG2-CB 4.11Å; T900-P906 HydrophobicContact CG2-CG 4.06Å; E904-P906 WeakPolarHBondContact O-CD 3.41Å; E904-P906 VanDerWaalsContact O-N 3.13Å |
| 907 | Q | 85.1 | Confident | 88.8 | Confident | 69 Ų | 69 | 70.4 Ų | 70.4 | 32% | 0.322 | 35% | 0.354 | S | S | . | . | S | Bend | trans | -151.1 | 150.3 | 169.9 | -71.9 | -170.2 | -25.9 | 0 | 0 | 110.4 | E55 A905 G909 Y910 | E55-Q907 PolarHBondContact OE1-NE2 2.81Å; A905-Q907 VanDerWaalsContact C-N 3.29Å; A905-Q907 PolarHBondContact O-N 2.88Å; Q907-G909 PolarHBondContact O-N 2.84Å; Q907-Y910 HydrophobicContact CB-CD2 3.95Å; Q907-Y910 HydrophobicContact CB-CE2 4.1Å; Q907-Y910 WeakPolarHBondContact O-CD2 3.34Å; Q907-Y910 PolarHBondContact O-N 3.29Å; Q907-Y910 VanDerWaalsContact O-N 3.13Å |
| 908 | R | 85.1 | Confident | 89 | Confident | 257 Ų | 257 | 71.8 Ų | 71.8 | 97% | 0.97 | 36% | 0.359 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -51 | 122 | 179.3 | -173.3 | 176.5 | -179.9 | -179.2 | 0.8 | 111.9 | ||
| 909 | G | 85.4 | Confident | 89.1 | Confident | 41 Ų | 41 | 71.1 Ų | 71.1 | 42% | 0.423 | 36% | 0.356 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 98.4 | -7.5 | 176.8 | 0 | 0 | 0 | 0 | 0 | 115.4 | R892 Q907 | R892-G909 WeakPolarHBondContact CG-O 3.43Å; Q907-G909 PolarHBondContact O-N 2.84Å |
| 910 | Y | 89.8 | Confident | 89.1 | Confident | 11 Ų | 11 | 71 Ų | 71 | 4% | 0.043 | 36% | 0.356 | C | S | . | . | trans | -71.9 | 143.8 | 155.5 | -71.4 | -89.1 | 0 | 0 | 0 | 109.4 | W890 R892 N896 M898 Q907 N945 | W890-Y910 HydrophobicContact CB-CD1 3.87Å; W890-Y910 HydrophobicContact CB-CG 4.32Å; R892-Y910 HydrophobicContact CB-CD1 3.71Å; R892-Y910 HydrophobicContact CB-CE1 3.67Å; R892-Y910 HydrophobicContact CB-CG 4.15Å; N896-Y910 PolarHBondContact ND2-OH 2.8Å; M898-Y910 HydrophobicContact CB-CD1 4.32Å; M898-Y910 HydrophobicContact CB-CE1 3.75Å; M898-Y910 HydrophobicContact CE-CD2 4.23Å; M898-Y910 HydrophobicContact CE-CE1 4.47Å; M898-Y910 HydrophobicContact CE-CE2 3.82Å; M898-Y910 HydrophobicContact SD-CE2 4.37Å; Q907-Y910 HydrophobicContact CB-CD2 3.95Å; Q907-Y910 HydrophobicContact CB-CE2 4.1Å; Q907-Y910 WeakPolarHBondContact O-CD2 3.34Å; Q907-Y910 PolarHBondContact O-N 3.29Å; Q907-Y910 VanDerWaalsContact O-N 3.13Å; Y910-N945 PolarHBondContact OH-ND2 2.79Å | ||
| 911 | R | 87.1 | Confident | 89 | Confident | 184 Ų | 184 | 72 Ų | 72 | 69% | 0.694 | 36% | 0.363 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -146.3 | 171.8 | 179 | -63.1 | -173 | -178.9 | -119.7 | 3.5 | 109.9 | K891 | K891-R911 PolarHBondContact N-O 2.86Å; K891-R911 PolarHBondContact O-N 2.95Å |
| 912 | N | 77.5 | Confident | 88.9 | Confident | 126 Ų | 126 | 70.5 Ų | 70.5 | 67% | 0.674 | 36% | 0.357 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | 53.6 | 57.5 | 171.5 | -56.4 | 23.6 | 0 | 0 | 0 | 112.3 | K914 | N912-K914 PolarHBondContact O-N 2.83Å |
| 913 | G | 77.9 | Confident | 89 | Confident | 25 Ų | 25 | 71.4 Ų | 71.4 | 26% | 0.258 | 36% | 0.358 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -53 | 127.9 | 164.5 | 0 | 0 | 0 | 0 | 0 | 109.7 | E889 | E889-G913 VanDerWaalsContact O-CA 3.32Å; E889-G913 WeakPolarHBondContact O-CA 3.34Å |
| 914 | K | 91.5 | Very high | 88.9 | Confident | 129 Ų | 129 | 68 Ų | 68 | 56% | 0.561 | 35% | 0.353 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -129.9 | 127.5 | 169.5 | -169.2 | -149.7 | 168.2 | -174.7 | 0 | 108.8 | E889 N912 I916 | E889-K914 WeakPolarHBondContact CB-O 3.36Å; E889-K914 PolarHBondContact N-O 3.02Å; E889-K914 PolarHBondContact O-N 2.94Å; E889-K914 VanDerWaalsContact O-N 3.1Å; N912-K914 PolarHBondContact O-N 2.83Å; K914-I916 PolarHBondContact O-N 3.4Å |
| 915 | I | 94.4 | Very high | 88.9 | Confident | 57 Ų | 57 | 62.6 Ų | 62.6 | 29% | 0.292 | 33% | 0.329 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -59.2 | 131.1 | 169.1 | -56 | 174.9 | 0 | 0 | 0 | 109.1 | A886 L887 W888 Y918 | A886-I915 HydrophobicContact CB-CD1 3.96Å; A886-I915 HydrophobicContact CB-CG1 4.14Å; A886-I915 HydrophobicContact CB-CG2 4.29Å; L887-I915 WeakPolarHBondContact O-CA 3.42Å; W888-I915 HydrophobicContact CD2-CG1 3.95Å; W888-I915 HydrophobicContact CE3-CG1 4.02Å; W888-I915 HydrophobicContact CH2-CD1 4.15Å; W888-I915 HydrophobicContact CH2-CG1 3.97Å; W888-I915 HydrophobicContact CZ2-CD1 3.92Å; W888-I915 HydrophobicContact CZ2-CG1 3.86Å; W888-I915 HydrophobicContact CZ3-CG1 4.04Å; I915-Y918 HydrophobicContact CG2-CE2 4.41Å |
| 916 | I | 93.9 | Very high | 89 | Confident | 16 Ų | 16 | 61.1 Ų | 61.1 | 8% | 0.082 | 32% | 0.315 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -108.7 | -8.1 | 174.7 | 56.2 | 160 | 0 | 0 | 0 | 113.5 | L839 L852 T854 L887 E889 Y899 K914 | L839-I916 HydrophobicContact CD1-CD1 4.06Å; L852-I916 HydrophobicContact CB-CD1 4.16Å; T854-I916 WeakPolarHBondContact CG2-O 3.4Å; L887-I916 HydrophobicContact CB-CG1 4.09Å; L887-I916 HydrophobicContact CD2-CD1 3.69Å; L887-I916 HydrophobicContact CD2-CG1 3.97Å; L887-I916 HydrophobicContact CG-CD1 3.99Å; L887-I916 HydrophobicContact CG-CG1 3.86Å; L887-I916 VanDerWaalsContact O-CG1 3.28Å; L887-I916 WeakPolarHBondContact O-CG1 3.48Å; L887-I916 PolarHBondContact O-N 3.02Å; E889-I916 HydrophobicContact CB-CG2 3.87Å; Y899-I916 HydrophobicContact CD1-CD1 3.68Å; Y899-I916 HydrophobicContact CE1-CD1 3.76Å; K914-I916 PolarHBondContact O-N 3.4Å |
| 917 | G | 94.1 | Very high | 89.1 | Confident | 2 Ų | 2 | 60.8 Ų | 60.8 | 2% | 0.021 | 32% | 0.32 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | 156.3 | -179 | 179.5 | 0 | 0 | 0 | 0 | 0 | 109.7 | A872 L887 | A872-G917 WeakPolarHBondContact O-CA 3.13Å; L887-G917 WeakPolarHBondContact CB-O 3.47Å; L887-G917 PolarHBondContact N-O 2.78Å |
| 918 | Y | 95 | Very high | 89.4 | Confident | 55 Ų | 55 | 57.5 Ų | 57.5 | 22% | 0.216 | 31% | 0.305 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -113.7 | 146.2 | 177.5 | -59.2 | -98.1 | 0 | 0 | 0 | 111 | A872 S873 D874 D885 A886 I915 | A872-Y918 PolarHBondContact N-O 2.99Å; A872-Y918 PolarHBondContact O-N 2.91Å; S873-Y918 WeakPolarHBondContact O-CD2 3.18Å; S873-Y918 VanDerWaalsContact O-CE2 3.26Å; S873-Y918 WeakPolarHBondContact O-CE2 3.32Å; D874-Y918 VanDerWaalsContact CA-CD2 3.43Å; D874-Y918 WeakPolarHBondContact O-CB 3.38Å; D885-Y918 CarbonylContact O-C 3.5Å; D885-Y918 WeakPolarHBondContact O-CA 3.21Å; A886-Y918 HydrophobicContact CB-CD1 3.93Å; A886-Y918 HydrophobicContact CB-CE1 3.75Å; I915-Y918 HydrophobicContact CG2-CE2 4.41Å |
| 919 | V | 95.3 | Very high | 89.7 | Confident | 0 Ų | 0 | 48.2 Ų | 48.2 | 0% | 0 | 28% | 0.275 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -145.6 | 164.9 | -167.2 | -67.9 | 0 | 0 | 0 | 0 | 111.7 | V871 D885 L887 L901 F968 | V871-V919 HydrophobicContact CB-CG1 4.07Å; V871-V919 HydrophobicContact CG1-CG1 3.55Å; D885-V919 PolarHBondContact N-O 2.86Å; D885-V919 PolarHBondContact O-N 2.93Å; L887-V919 HydrophobicContact CB-CG1 4.27Å; L887-V919 HydrophobicContact CB-CG2 3.95Å; L887-V919 HydrophobicContact CD1-CG2 4.38Å; L887-V919 HydrophobicContact CD2-CG1 4Å; L901-V919 HydrophobicContact CD2-CG2 3.41Å; L901-V919 VanDerWaalsContact CD2-CG2 3.41Å; V919-F968 HydrophobicContact CB-CB 4.33Å; V919-F968 HydrophobicContact CB-CD2 4.12Å; V919-F968 HydrophobicContact CG1-CD2 3.98Å; V919-F968 HydrophobicContact CG1-CE2 4.39Å; V919-F968 HydrophobicContact CG2-CB 3.78Å; V919-F968 HydrophobicContact CG2-CD2 4.14Å; V919-F968 HydrophobicContact CG2-CG 4.13Å |
| 920 | A | 93.9 | Very high | 90.1 | Very high | 0 Ų | 0 | 46.7 Ų | 46.7 | 0% | 0 | 26% | 0.257 | C | S | . | . | B | Isolated β-bridge | trans | -83.4 | 137.6 | 173.4 | 0 | 0 | 0 | 0 | 0 | 111.7 | G922 I925 A928 F968 Y969 | A920-G922 VanDerWaalsContact C-N 3.3Å; A920-I925 HydrophobicContact CB-CB 3.89Å; A920-I925 HydrophobicContact CB-CG2 4.24Å; A920-A928 HydrophobicContact CB-CB 3.46Å; A920-A928 VanDerWaalsContact CB-CB 3.46Å; A920-F968 CarbonylContact O-C 3.57Å; A920-F968 WeakPolarHBondContact O-CA 3.1Å; A920-Y969 PolarHBondContact N-O 2.74Å; A920-Y969 PolarHBondContact O-N 2.7Å |
| 921 | S | 92.9 | Very high | 90.3 | Very high | 44 Ų | 44 | 47.3 Ų | 47.3 | 31% | 0.308 | 26% | 0.263 | S | S | . | . | S | Bend | trans | -77 | -11 | 170.1 | 34.4 | 0 | 0 | 0 | 0 | 114.4 | D885 | D885-S921 WeakPolarHBondContact OD2-CB 3.4Å; D885-S921 PolarHBondContact OD2-N 3.32Å; D885-S921 PolarHBondContact OD2-OG 3.4Å |
| 922 | G | 90.2 | Very high | 90.7 | Very high | 8 Ų | 8 | 38.5 Ų | 38.5 | 8% | 0.082 | 23% | 0.229 | C | C | . | . | S | Bend | trans | -151 | 170.3 | -174.6 | 0 | 0 | 0 | 0 | 0 | 113.2 | A920 | A920-G922 VanDerWaalsContact C-N 3.3Š|
| 923 | D | 90 | Very high | 91.4 | Very high | 78 Ų | 78 | 33.9 Ų | 33.9 | 42% | 0.417 | 20% | 0.203 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -71.7 | 148 | -178.5 | -151.3 | -6.2 | 0 | 0 | 0 | 111.5 | Q146 I925 Y969 | Q146-D923 PolarHBondContact NE2-O 3.35Å; D923-I925 PolarHBondContact O-N 3.4Å; D923-Y969 HydrophobicContact CB-CD1 4.07Å; D923-Y969 HydrophobicContact CB-CE1 3.52Å; D923-Y969 VanDerWaalsContact CG-CE1 3.49Å |
| 924 | A | 87.7 | Confident | 92.2 | Very high | 66 Ų | 66 | 33.5 Ų | 33.5 | 55% | 0.545 | 19% | 0.194 | S | C | . | . | T | Hydrogen-bonded Turn | trans | 57.3 | -2.8 | -176.1 | 0 | 0 | 0 | 0 | 0 | 117.3 | C926 G927 A928 | A924-C926 PolarHBondContact O-N 3.49Å; A924-C926 VanDerWaalsContact O-N 3.17Å; A924-G927 PolarHBondContact O-N 2.88Å; A924-A928 WeakPolarHBondContact CA-O 3.28Å; A924-A928 PolarHBondContact N-O 2.92Å |
| 925 | I | 88.1 | Confident | 92.2 | Very high | 40 Ų | 40 | 28 Ų | 28 | 21% | 0.205 | 17% | 0.17 | C | C | . | . | G | 310 helix | trans | -61.2 | 120.9 | 174 | -58.9 | -178.9 | 0 | 0 | 0 | 108.5 | T145 A920 D923 G927 A928 | T145-I925 HydrophobicContact CG2-CD1 4.43Å; A920-I925 HydrophobicContact CB-CB 3.89Å; A920-I925 HydrophobicContact CB-CG2 4.24Å; D923-I925 PolarHBondContact O-N 3.4Å; I925-G927 PolarHBondContact O-N 3.29Å; I925-G927 VanDerWaalsContact O-N 3.11Å; I925-A928 VanDerWaalsContact O-CB 3.27Å; I925-A928 WeakPolarHBondContact O-CB 3.19Å; I925-A928 PolarHBondContact O-N 2.79Å |
| 926 | C | 88.9 | Confident | 92 | Very high | 24 Ų | 24 | 26.4 Ų | 26.4 | 16% | 0.162 | 16% | 0.163 | C | C | . | . | G | 310 helix | trans | 52.8 | 28.1 | -175 | -56.9 | 0 | 0 | 0 | 0 | 114.5 | C881 L884 A924 A928 W971 I976 | C881-C926 VanDerWaalsContact CA-SG 3.52Å; C881-C926 HydrophobicContact CB-CB 3.74Å; C881-C926 WeakPolarHBondContact CB-SG 3.5Å; C881-C926 WeakPolarHBondContact SG-CB 3.45Å; C881-C926 CovalentContact SG-SG 2.02Å; C881-C926 PolarHBondContact SG-SG 2.68Å; L884-C926 HydrophobicContact CD2-CB 4.27Å; A924-C926 PolarHBondContact O-N 3.49Å; A924-C926 VanDerWaalsContact O-N 3.17Å; C926-A928 VanDerWaalsContact C-N 3.29Å; C926-A928 PolarHBondContact O-N 2.86Å; C926-W971 HydrophobicContact CB-CZ2 3.96Å; C926-W971 PolarHBondContact O-NE1 3.27Å; C926-I976 HydrophobicContact CB-CG2 4.06Å |
| 927 | G | 87.8 | Confident | 91.6 | Very high | 44 Ų | 44 | 26.2 Ų | 26.2 | 45% | 0.454 | 16% | 0.162 | S | C | . | . | G | 310 helix | trans | 73.5 | 12.5 | -175.7 | 0 | 0 | 0 | 0 | 0 | 115.2 | A924 I925 D929 | A924-G927 PolarHBondContact O-N 2.88Å; I925-G927 PolarHBondContact O-N 3.29Å; I925-G927 VanDerWaalsContact O-N 3.11Å; G927-D929 PolarHBondContact O-N 2.95Å |
| 928 | A | 91.9 | Very high | 91.2 | Very high | 0 Ų | 0 | 34.6 Ų | 34.6 | 0% | 0 | 19% | 0.193 | C | C | . | . | trans | -68.5 | 125.4 | 173.3 | 0 | 0 | 0 | 0 | 0 | 110.3 | A920 A924 I925 C926 W971 | A920-A928 HydrophobicContact CB-CB 3.46Å; A920-A928 VanDerWaalsContact CB-CB 3.46Å; A924-A928 WeakPolarHBondContact CA-O 3.28Å; A924-A928 PolarHBondContact N-O 2.92Å; I925-A928 VanDerWaalsContact O-CB 3.27Å; I925-A928 WeakPolarHBondContact O-CB 3.19Å; I925-A928 PolarHBondContact O-N 2.79Å; C926-A928 VanDerWaalsContact C-N 3.29Å; C926-A928 PolarHBondContact O-N 2.86Å; A928-W971 HydrophobicContact CB-CD2 4.1Å; A928-W971 HydrophobicContact CB-CH2 4.42Å; A928-W971 HydrophobicContact CB-CZ2 3.94Å | ||
| 929 | D | 91 | Very high | 90.4 | Very high | 62 Ų | 62 | 36 Ų | 36 | 33% | 0.332 | 20% | 0.198 | S | C | . | . | trans | -133.3 | 6.4 | -160.4 | 74.1 | -23.3 | 0 | 0 | 0 | 113.3 | G927 M970 K972 | G927-D929 PolarHBondContact O-N 2.95Å; D929-M970 PolarHBondContact N-O 2.78Å; D929-M970 VanDerWaalsContact N-O 3.15Å; D929-K972 PolarHBondContact O-NZ 2.65Å; D929-K972 PolarHBondContact OD1-N 2.86Å; D929-K972 VanDerWaalsContact OD1-N 3.08Å; D929-K972 IonicContact OD1-NZ 2.86Å; D929-K972 WeakPolarHBondContact OD2-CD 3.45Å; D929-K972 WeakPolarHBondContact OD2-CG 3.43Å; D929-K972 IonicContact OD2-NZ 2.97Å; D929-K972 PolarHBondContact OD2-NZ 2.64Å | ||
| 930 | T | 92.7 | Very high | 89.6 | Confident | 10 Ų | 10 | 45.9 Ų | 45.9 | 6% | 0.061 | 24% | 0.241 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -126.5 | 98.1 | -173.3 | -55.2 | 0 | 0 | 0 | 0 | 110.2 | V932 K949 Y969 M970 K972 | T930-V932 PolarHBondContact O-N 3.48Å; T930-K949 HydrophobicContact CG2-CD 4.42Å; T930-Y969 WeakPolarHBondContact O-CA 3.28Å; T930-M970 WeakPolarHBondContact CA-O 3.44Å; T930-M970 WeakPolarHBondContact CB-O 3.5Å; T930-M970 HydrophobicContact CG2-CE 3.57Å; T930-M970 HydrophobicContact CG2-CG 4.05Å; T930-M970 PolarHBondContact N-O 3.11Å; T930-M970 PolarHBondContact O-N 2.97Å; T930-K972 WeakPolarHBondContact OG1-CG 3.13Å |
| 931 | P | 93.8 | Very high | 88.9 | Confident | 23 Ų | 23 | 49.2 Ų | 49.2 | 15% | 0.149 | 28% | 0.275 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -64.9 | 133.4 | 175 | 24.2 | -32.6 | 0 | 0 | 0 | 111.3 | Y933 Q966 Y969 | P931-Y933 HydrophobicContact CB-CE1 4.47Å; P931-Y933 HydrophobicContact CB-CE2 4.16Å; P931-Y933 HydrophobicContact CG-CE2 3.9Å; P931-Y933 WeakPolarHBondContact CG-OH 3.36Å; P931-Q966 HydrophobicContact CB-CG 4.2Å; P931-Y969 HydrophobicContact CB-CD1 4.01Å; P931-Y969 HydrophobicContact CB-CE1 3.57Å; P931-Y969 HydrophobicContact CG-CE1 4.18Å |
| 932 | V | 95.3 | Very high | 88.3 | Confident | 0 Ų | 0 | 53 Ų | 53 | 0% | 0 | 28% | 0.283 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -94.1 | 121.9 | 167 | 173.3 | 0 | 0 | 0 | 0 | 109.1 | F868 T930 Y947 Q966 P967 F968 M970 | F868-V932 HydrophobicContact CE1-CB 4.45Å; F868-V932 HydrophobicContact CE1-CG1 3.97Å; F868-V932 HydrophobicContact CE1-CG2 3.6Å; F868-V932 HydrophobicContact CZ-CG1 4Å; F868-V932 HydrophobicContact CZ-CG2 3.96Å; T930-V932 PolarHBondContact O-N 3.48Å; V932-Y947 HydrophobicContact CG1-CD1 3.81Å; V932-Y947 HydrophobicContact CG1-CG 4.49Å; V932-Q966 VanDerWaalsContact O-CA 3.3Å; V932-Q966 WeakPolarHBondContact O-CA 3.32Å; V932-P967 WeakPolarHBondContact O-CD 3.46Å; V932-F968 HydrophobicContact CB-CD1 4.49Å; V932-F968 HydrophobicContact CB-CD2 4.21Å; V932-F968 HydrophobicContact CB-CE1 4.21Å; V932-F968 HydrophobicContact CB-CE2 3.94Å; V932-F968 HydrophobicContact CB-CG 4.48Å; V932-F968 HydrophobicContact CB-CZ 3.93Å; V932-F968 HydrophobicContact CG1-CE1 3.95Å; V932-F968 HydrophobicContact CG1-CE2 4.3Å; V932-F968 HydrophobicContact CG1-CZ 3.78Å; V932-F968 HydrophobicContact CG2-CD2 3.99Å; V932-F968 HydrophobicContact CG2-CE2 3.5Å; V932-F968 HydrophobicContact CG2-CZ 3.84Å; V932-F968 PolarHBondContact N-O 2.85Å; V932-M970 HydrophobicContact CG2-CE 3.54Å; V932-M970 HydrophobicContact CG2-CG 4.05Å; V932-M970 HydrophobicContact CG2-SD 3.59Å; V932-M970 VanDerWaalsContact CG2-SD 3.59Å |
| 933 | Y | 93.2 | Very high | 88.2 | Confident | 29 Ų | 29 | 56 Ų | 56 | 11% | 0.114 | 29% | 0.294 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -95 | 126 | 176.9 | -60 | -78.8 | 0 | 0 | 0 | 111.1 | P931 Y947 A948 K949 K951 Y963 Q966 | P931-Y933 HydrophobicContact CB-CE1 4.47Å; P931-Y933 HydrophobicContact CB-CE2 4.16Å; P931-Y933 HydrophobicContact CG-CE2 3.9Å; P931-Y933 WeakPolarHBondContact CG-OH 3.36Å; Y933-Y947 WeakPolarHBondContact O-CA 3.43Å; Y933-A948 PolarHBondContact N-O 3.01Å; Y933-A948 PolarHBondContact O-N 3.41Å; Y933-K949 WeakPolarHBondContact CE2-O 3.45Å; Y933-K951 HydrophobicContact CD1-CG 3.87Å; Y933-K951 HydrophobicContact CD2-CG 4.24Å; Y933-K951 HydrophobicContact CE1-CD 4.09Å; Y933-K951 HydrophobicContact CE1-CG 3.6Å; Y933-K951 HydrophobicContact CE2-CG 3.97Å; Y933-K951 HydrophobicContact CG-CG 4.2Å; Y933-Y963 AromaticContact CD1-CE2 3.89Å; Y933-Y963 HydrophobicContact CD1-CE2 3.89Å; Y933-Q966 HydrophobicContact CD1-CG 3.41Å; Y933-Q966 VanDerWaalsContact CD1-CG 3.41Å; Y933-Q966 HydrophobicContact CE1-CG 3.42Å; Y933-Q966 VanDerWaalsContact CE1-CG 3.42Å; Y933-Q966 HydrophobicContact CG-CG 4.3Å |
| 934 | H | 93.8 | Very high | 88.1 | Confident | 16 Ų | 16 | 52.7 Ų | 52.7 | 7% | 0.074 | 28% | 0.276 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -99.3 | 130.6 | 176.5 | 176.1 | -145 | 0 | 0 | 0 | 111.6 | N945 Y947 Y963 V964 G965 P967 | H934-N945 PolarHBondContact NE2-OD1 2.92Å; H934-Y947 HydrophobicContact CB-CD1 4.06Å; H934-Y947 HydrophobicContact CB-CE1 3.72Å; H934-Y947 AromaticContact CD2-CE1 3.67Å; H934-Y947 AromaticContact CD2-CE2 3.96Å; H934-Y947 AromaticContact CD2-CZ 3.47Å; H934-Y947 VanDerWaalsContact CD2-CZ 3.47Å; H934-Y947 AromaticContact CG-CE1 3.71Å; H934-Y947 AromaticContact CG-CZ 3.91Å; H934-Y947 AromaticContact NE2-CZ 3.92Å; H934-Y963 WeakPolarHBondContact O-CD2 3.24Å; H934-V964 HydrophobicContact CB-CB 4.43Å; H934-V964 WeakPolarHBondContact ND1-CB 3.47Å; H934-V964 PolarHBondContact O-N 2.9Å; H934-G965 PolarHBondContact N-O 3.03Å; H934-P967 HydrophobicContact CB-CG 3.97Å |
| 935 | Y | 91.9 | Very high | 88.3 | Confident | 13 Ų | 13 | 49.7 Ų | 49.7 | 5% | 0.051 | 25% | 0.251 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -128.6 | 147.6 | 176 | -62.6 | -101.1 | 0 | 0 | 0 | 111.4 | L946 K951 V954 K962 Y963 | Y935-L946 PolarHBondContact N-O 3.03Å; Y935-L946 PolarHBondContact O-N 3.5Å; Y935-K951 VanDerWaalsContact OH-CA 3.29Å; Y935-K951 WeakPolarHBondContact OH-CA 3.36Å; Y935-K951 PolarHBondContact OH-O 3.12Å; Y935-K951 VanDerWaalsContact OH-O 3.08Å; Y935-V954 HydrophobicContact CD1-CB 4.26Å; Y935-V954 HydrophobicContact CD1-CG1 4.09Å; Y935-V954 HydrophobicContact CD2-CB 3.93Å; Y935-V954 HydrophobicContact CD2-CG1 4.21Å; Y935-V954 HydrophobicContact CD2-CG2 3.53Å; Y935-V954 HydrophobicContact CE1-CB 4.38Å; Y935-V954 HydrophobicContact CE2-CB 4.04Å; Y935-V954 HydrophobicContact CE2-CG2 3.76Å; Y935-V954 HydrophobicContact CG-CB 4.05Å; Y935-V954 HydrophobicContact CG-CG1 3.86Å; Y935-V954 HydrophobicContact CG-CG2 4.06Å; Y935-K962 CarbonylContact C-O 3.53Å; Y935-K962 WeakPolarHBondContact CA-O 3.06Å; Y935-Y963 HydrophobicContact CD1-CD2 4.17Å; Y935-Y963 AromaticContact CE1-CD2 3.77Å; Y935-Y963 HydrophobicContact CE1-CD2 3.77Å; Y935-Y963 HydrophobicContact CE1-CG 4.21Å; Y935-Y963 HydrophobicContact CE2-CD2 4.23Å; Y935-Y963 AromaticContact CZ-CD2 3.78Å |
| 936 | V | 90 | Very high | 88.4 | Confident | 25 Ų | 25 | 48.5 Ų | 48.5 | 15% | 0.152 | 25% | 0.245 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -112.2 | 119.6 | 170.7 | 169.3 | 0 | 0 | 0 | 0 | 109.9 | K943 V944 N945 K962 V964 | V936-K943 HydrophobicContact CG1-CB 3.87Å; V936-K943 HydrophobicContact CG1-CD 4.19Å; V936-K943 HydrophobicContact CG1-CG 3.88Å; V936-V944 WeakPolarHBondContact CA-O 3.39Å; V936-N945 WeakPolarHBondContact CG2-OD1 3.33Å; V936-K962 PolarHBondContact N-O 3.17Å; V936-K962 PolarHBondContact O-N 2.91Å; V936-V964 HydrophobicContact CB-CG2 4.18Å; V936-V964 HydrophobicContact CG2-CG2 3.68Å |
| 937 | M | 86.2 | Confident | 88.7 | Confident | 11 Ų | 11 | 47.4 Ų | 47.4 | 5% | 0.054 | 24% | 0.238 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -100.5 | 146.4 | 171.9 | -174.3 | -176.4 | -72.6 | 0 | 0 | 110.5 | K943 V944 L946 T957 R959 | M937-K943 CarbonylContact O-C 3.6Å; M937-V944 PolarHBondContact N-O 2.77Å; M937-V944 PolarHBondContact O-N 2.76Å; M937-L946 HydrophobicContact CB-CD1 4.11Å; M937-L946 HydrophobicContact CE-CD1 3.85Å; M937-T957 HydrophobicContact CE-CG2 3.94Å; M937-T957 WeakPolarHBondContact CE-OG1 3.47Å; M937-R959 HydrophobicContact CE-CB 4.01Å; M937-R959 HydrophobicContact CG-CB 4.38Å; M937-R959 HydrophobicContact SD-CB 3.96Å |
| 938 | R | 85.7 | Confident | 88.9 | Confident | 178 Ų | 178 | 45.4 Ų | 45.4 | 67% | 0.672 | 22% | 0.216 | S | C | * | . | E | Extended strand (participates in β ladder) | trans | -92 | 115.5 | 163.1 | -90.2 | 179 | 160.7 | 141.9 | -5.6 | 110.3 | R942 | R938-R942 WeakPolarHBondContact CA-O 3.37Å |
| 939 | R | 77.6 | Confident | 88.8 | Confident | 85 Ų | 85 | 48.2 Ų | 48.2 | 32% | 0.321 | 23% | 0.229 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -127.6 | 120.2 | 178 | -178.7 | 170.4 | 170.7 | 153.6 | -5.7 | 109.6 | W847 G941 R942 V944 | W847-R939 WeakPolarHBondContact O-CD 3.35Å; W847-R939 PolarHBondContact O-NE 3.1Å; R939-G941 VanDerWaalsContact C-N 3.32Å; R939-G941 PolarHBondContact O-N 2.92Å; R939-R942 PolarHBondContact N-O 3.19Å; R939-R942 PolarHBondContact O-N 2.83Å; R939-V944 HydrophobicContact CB-CG2 4.04Å |
| 940 | K | 79.8 | Confident | 88.6 | Confident | 207 Ų | 207 | 51.2 Ų | 51.2 | 90% | 0.9 | 24% | 0.24 | S | C | * | . | T | Hydrogen-bonded Turn | trans | 44.2 | 53.9 | -172.3 | -63.8 | -166.5 | 175.1 | -167.9 | 0 | 112.3 | R942 | K940-R942 PolarHBondContact O-N 3.36Å; K940-R942 VanDerWaalsContact O-N 3.15Å |
| 941 | G | 79.3 | Confident | 88.1 | Confident | 71 Ų | 71 | 55.5 Ų | 55.5 | 73% | 0.732 | 26% | 0.258 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 76.6 | -16.8 | -179 | 0 | 0 | 0 | 0 | 0 | 116.6 | R939 | R939-G941 VanDerWaalsContact C-N 3.32Å; R939-G941 PolarHBondContact O-N 2.92Å |
| 942 | R | 80.5 | Confident | 87.4 | Confident | 124 Ų | 124 | 58.5 Ų | 58.5 | 47% | 0.468 | 27% | 0.273 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -94.8 | 138.1 | -171.7 | -60 | 175.4 | -175.3 | -177.7 | 1 | 111.7 | R938 R939 K940 | R938-R942 WeakPolarHBondContact CA-O 3.37Å; R939-R942 PolarHBondContact N-O 3.19Å; R939-R942 PolarHBondContact O-N 2.83Å; K940-R942 PolarHBondContact O-N 3.36Å; K940-R942 VanDerWaalsContact O-N 3.15Å |
| 943 | K | 86.6 | Confident | 86.6 | Confident | 70 Ų | 70 | 61.5 Ų | 61.5 | 30% | 0.304 | 29% | 0.287 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -66.4 | 129.5 | 164.3 | -72.2 | -173.8 | 176.2 | -176.2 | 0 | 108.2 | E53 R892 V936 M937 | E53-K943 IonicContact OE1-NZ 3.84Å; E53-K943 PolarHBondContact OE1-NZ 3.18Å; R892-K943 PolarHBondContact NH2-O 2.82Å; V936-K943 HydrophobicContact CG1-CB 3.87Å; V936-K943 HydrophobicContact CG1-CD 4.19Å; V936-K943 HydrophobicContact CG1-CG 3.88Å; M937-K943 CarbonylContact O-C 3.6Å |
| 944 | V | 88.6 | Confident | 85.6 | Confident | 8 Ų | 8 | 60.5 Ų | 60.5 | 5% | 0.048 | 28% | 0.284 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -132.4 | 132.2 | -175.1 | 172.3 | 0 | 0 | 0 | 0 | 108.7 | G848 V936 M937 R939 | G848-V944 WeakPolarHBondContact O-CG1 3.29Å; V936-V944 WeakPolarHBondContact CA-O 3.39Å; M937-V944 PolarHBondContact N-O 2.77Å; M937-V944 PolarHBondContact O-N 2.76Å; R939-V944 HydrophobicContact CB-CG2 4.04Å |
| 945 | N | 91.4 | Very high | 84.1 | Confident | 3 Ų | 3 | 66.2 Ų | 66.2 | 2% | 0.016 | 31% | 0.308 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -91.5 | 141.2 | -178.1 | -68.2 | -37 | 0 | 0 | 0 | 113.1 | Y849 V850 N896 R897 M898 Y910 H934 V936 Y947 | Y849-N945 VanDerWaalsContact CA-O 3.3Å; Y849-N945 WeakPolarHBondContact CA-O 3.28Å; Y849-N945 WeakPolarHBondContact CB-O 3.22Å; V850-N945 PolarHBondContact N-O 3.3Å; N896-N945 PolarHBondContact ND2-ND2 2.88Å; N896-N945 PolarHBondContact OD1-N 3.22Å; N896-N945 VanDerWaalsContact OD1-N 3.1Å; R897-N945 WeakPolarHBondContact O-CB 3.34Å; R897-N945 PolarHBondContact O-ND2 3.2Å; M898-N945 WeakPolarHBondContact CB-ND2 3.36Å; M898-N945 WeakPolarHBondContact CG-ND2 3.31Å; M898-N945 PolarHBondContact SD-ND2 2.98Å; Y910-N945 PolarHBondContact OH-ND2 2.79Å; H934-N945 PolarHBondContact NE2-OD1 2.92Å; V936-N945 WeakPolarHBondContact CG2-OD1 3.33Å; N945-Y947 HydrophobicContact CB-CE2 3.9Å |
| 946 | L | 91.4 | Very high | 82.2 | Confident | 15 Ų | 15 | 72.6 Ų | 72.6 | 8% | 0.079 | 34% | 0.343 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -132.8 | 141.6 | 176.8 | -57.1 | 173.6 | 0 | 0 | 0 | 109.6 | G848 V850 Y935 M937 V954 | G848-L946 WeakPolarHBondContact O-CD2 3.49Å; V850-L946 HydrophobicContact CG2-CB 4.37Å; V850-L946 HydrophobicContact CG2-CD2 3.91Å; Y935-L946 PolarHBondContact N-O 3.03Å; Y935-L946 PolarHBondContact O-N 3.5Å; M937-L946 HydrophobicContact CB-CD1 4.11Å; M937-L946 HydrophobicContact CE-CD1 3.85Å; L946-V954 HydrophobicContact CD1-CG1 3.87Å |
| 947 | Y | 93.7 | Very high | 80.9 | Confident | 2 Ų | 2 | 73.7 Ų | 73.7 | 1% | 0.008 | 35% | 0.349 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -131.2 | 130 | -179.4 | -65.9 | -91.4 | 0 | 0 | 0 | 110.3 | R841 V850 M898 Y899 V932 Y933 H934 N945 P967 | R841-Y947 PolarHBondContact NH1-O 2.83Å; R841-Y947 VanDerWaalsContact NH1-O 3.08Å; V850-Y947 HydrophobicContact CB-CD2 4.3Å; V850-Y947 HydrophobicContact CG1-CD2 4.28Å; M898-Y947 VanDerWaalsContact CG-OH 3.31Å; M898-Y947 WeakPolarHBondContact CG-OH 3.43Å; Y899-Y947 AromaticContact CD2-CD2 3.97Å; Y899-Y947 HydrophobicContact CD2-CD2 3.97Å; Y899-Y947 AromaticContact CD2-CE2 3.62Å; Y899-Y947 HydrophobicContact CD2-CE2 3.62Å; Y899-Y947 AromaticContact CD2-CZ 3.94Å; Y899-Y947 HydrophobicContact CE2-CD2 4.49Å; Y899-Y947 HydrophobicContact CE2-CE2 4.32Å; Y899-Y947 PolarHBondContact N-OH 2.84Å; Y899-Y947 PolarHBondContact O-OH 2.71Å; V932-Y947 HydrophobicContact CG1-CD1 3.81Å; V932-Y947 HydrophobicContact CG1-CG 4.49Å; Y933-Y947 WeakPolarHBondContact O-CA 3.43Å; H934-Y947 HydrophobicContact CB-CD1 4.06Å; H934-Y947 HydrophobicContact CB-CE1 3.72Å; H934-Y947 AromaticContact CD2-CE1 3.67Å; H934-Y947 AromaticContact CD2-CE2 3.96Å; H934-Y947 AromaticContact CD2-CZ 3.47Å; H934-Y947 VanDerWaalsContact CD2-CZ 3.47Å; H934-Y947 AromaticContact CG-CE1 3.71Å; H934-Y947 AromaticContact CG-CZ 3.91Å; H934-Y947 AromaticContact NE2-CZ 3.92Å; N945-Y947 HydrophobicContact CB-CE2 3.9Å; Y947-P967 HydrophobicContact CE1-CG 4.16Å |
| 948 | A | 92.3 | Very high | 79.6 | Confident | 1 Ų | 1 | 85.4 Ų | 85.4 | 1% | 0.008 | 39% | 0.393 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -138 | 151.8 | -167.4 | 0 | 0 | 0 | 0 | 0 | 112.4 | Y933 E953 V954 | Y933-A948 PolarHBondContact N-O 3.01Å; Y933-A948 PolarHBondContact O-N 3.41Å; A948-E953 WeakPolarHBondContact CA-OE2 3.5Å; A948-E953 HydrophobicContact CB-CB 4.09Å; A948-E953 HydrophobicContact CB-CG 4.33Å; A948-E953 WeakPolarHBondContact CB-OE2 3.34Å; A948-V954 HydrophobicContact CB-CG2 3.74Å |
| 949 | K | 90.6 | Very high | 78.8 | Confident | 59 Ų | 59 | 83.6 Ų | 83.6 | 26% | 0.257 | 39% | 0.386 | S | S | . | . | S | Bend | trans | -84.5 | -20.4 | 174 | -48.7 | -165.1 | -150.9 | -160.6 | 0 | 113.1 | L867 F868 T930 Y933 E953 M970 | L867-K949 PolarHBondContact O-NZ 2.84Å; F868-K949 HydrophobicContact CD2-CG 3.9Å; F868-K949 HydrophobicContact CE2-CG 3.58Å; F868-K949 HydrophobicContact CZ-CG 4.33Å; F868-K949 WeakPolarHBondContact O-CD 3.29Å; F868-K949 WeakPolarHBondContact O-CE 3.19Å; F868-K949 PolarHBondContact O-NZ 3.31Å; T930-K949 HydrophobicContact CG2-CD 4.42Å; Y933-K949 WeakPolarHBondContact CE2-O 3.45Å; K949-E953 PolarHBondContact N-OE2 3.38Å; K949-M970 HydrophobicContact CD-CE 4.2Å; K949-M970 HydrophobicContact CG-CE 3.99Å |
| 950 | H | 86.1 | Confident | 78.6 | Confident | 125 Ų | 125 | 89.3 Ų | 89.3 | 58% | 0.579 | 41% | 0.413 | S | S | * | . | S | Bend | trans | -134.7 | 148 | -175.7 | -54.3 | -72.3 | 0 | 0 | 0 | 110.4 | D952 E953 | H950-D952 PolarHBondContact O-N 2.75Å; H950-E953 PolarHBondContact O-N 2.8Å |
| 951 | K | 82.7 | Confident | 78.7 | Confident | 101 Ų | 101 | 82 Ų | 82 | 44% | 0.439 | 38% | 0.384 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -63.2 | -26.2 | -177.6 | -67 | 179 | -178.7 | 172.4 | 0 | 113.1 | Y933 Y935 | Y933-K951 HydrophobicContact CD1-CG 3.87Å; Y933-K951 HydrophobicContact CD2-CG 4.24Å; Y933-K951 HydrophobicContact CE1-CD 4.09Å; Y933-K951 HydrophobicContact CE1-CG 3.6Å; Y933-K951 HydrophobicContact CE2-CG 3.97Å; Y933-K951 HydrophobicContact CG-CG 4.2Å; Y935-K951 VanDerWaalsContact OH-CA 3.29Å; Y935-K951 WeakPolarHBondContact OH-CA 3.36Å; Y935-K951 PolarHBondContact OH-O 3.12Å; Y935-K951 VanDerWaalsContact OH-O 3.08Å |
| 952 | D | 78.3 | Confident | 79 | Confident | 86 Ų | 86 | 83.3 Ų | 83.3 | 46% | 0.46 | 37% | 0.37 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -88.8 | -21.5 | -172.4 | -54.8 | -79.9 | 0 | 0 | 0 | 113.4 | H950 V954 K955 L956 | H950-D952 PolarHBondContact O-N 2.75Å; D952-V954 PolarHBondContact O-N 3.27Å; D952-V954 VanDerWaalsContact O-N 3.16Å; D952-K955 HydrophobicContact CB-CD 4.41Å; D952-K955 WeakPolarHBondContact O-CB 3.11Å; D952-K955 PolarHBondContact O-N 2.79Å; D952-K955 WeakPolarHBondContact OD1-CD 3.39Å; D952-K955 WeakPolarHBondContact OD1-CE 3.27Å; D952-K955 IonicContact OD1-NZ 2.62Å; D952-K955 PolarHBondContact OD1-NZ 2.69Å; D952-L956 PolarHBondContact O-N 2.76Å |
| 953 | E | 79.1 | Confident | 79.4 | Confident | 62 Ų | 62 | 82 Ų | 82 | 29% | 0.29 | 37% | 0.365 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -56 | -36.1 | 178.4 | -177.7 | 174.1 | -155.4 | 0 | 0 | 112 | R841 A948 K949 H950 | R841-E953 IonicContact CZ-OE1 2.62Å; R841-E953 IonicContact CZ-OE2 2.8Å; R841-E953 IonicContact NH1-OE1 2.69Å; R841-E953 PolarHBondContact NH1-OE1 3.26Å; R841-E953 IonicContact NH1-OE2 3.26Å; R841-E953 PolarHBondContact NH1-OE2 3.1Å; R841-E953 IonicContact NH2-OE1 3.81Å; R841-E953 PolarHBondContact NH2-OE1 2.62Å; R841-E953 IonicContact NH2-OE2 3.27Å; A948-E953 WeakPolarHBondContact CA-OE2 3.5Å; A948-E953 HydrophobicContact CB-CB 4.09Å; A948-E953 HydrophobicContact CB-CG 4.33Å; A948-E953 WeakPolarHBondContact CB-OE2 3.34Å; K949-E953 PolarHBondContact N-OE2 3.38Å; H950-E953 PolarHBondContact O-N 2.8Å |
| 954 | V | 72.2 | Confident | 79.5 | Confident | 8 Ų | 8 | 82.2 Ų | 82.2 | 5% | 0.048 | 37% | 0.372 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -88.5 | -20.5 | 177.3 | -171.3 | 0 | 0 | 0 | 0 | 112.4 | Y935 L946 A948 D952 L956 T957 N961 | Y935-V954 HydrophobicContact CD1-CB 4.26Å; Y935-V954 HydrophobicContact CD1-CG1 4.09Å; Y935-V954 HydrophobicContact CD2-CB 3.93Å; Y935-V954 HydrophobicContact CD2-CG1 4.21Å; Y935-V954 HydrophobicContact CD2-CG2 3.53Å; Y935-V954 HydrophobicContact CE1-CB 4.38Å; Y935-V954 HydrophobicContact CE2-CB 4.04Å; Y935-V954 HydrophobicContact CE2-CG2 3.76Å; Y935-V954 HydrophobicContact CG-CB 4.05Å; Y935-V954 HydrophobicContact CG-CG1 3.86Å; Y935-V954 HydrophobicContact CG-CG2 4.06Å; L946-V954 HydrophobicContact CD1-CG1 3.87Å; A948-V954 HydrophobicContact CB-CG2 3.74Å; D952-V954 PolarHBondContact O-N 3.27Å; D952-V954 VanDerWaalsContact O-N 3.16Å; V954-L956 VanDerWaalsContact C-N 3.26Å; V954-L956 PolarHBondContact O-N 3.33Å; V954-T957 WeakPolarHBondContact O-CB 3.41Å; V954-T957 PolarHBondContact O-N 3.15Å; V954-T957 PolarHBondContact O-OG1 3.04Å; V954-N961 HydrophobicContact CG1-CB 4.17Å; V954-N961 PolarHBondContact O-ND2 3.28Å |
| 955 | K | 61.2 | Low | 79.6 | Confident | 136 Ų | 136 | 82.8 Ų | 82.8 | 59% | 0.591 | 38% | 0.38 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -64 | -31.3 | 172.4 | -63.2 | -178.5 | -168.6 | 169.2 | 0 | 112.1 | D952 T957 | D952-K955 HydrophobicContact CB-CD 4.41Å; D952-K955 WeakPolarHBondContact O-CB 3.11Å; D952-K955 PolarHBondContact O-N 2.79Å; D952-K955 WeakPolarHBondContact OD1-CD 3.39Å; D952-K955 WeakPolarHBondContact OD1-CE 3.27Å; D952-K955 IonicContact OD1-NZ 2.62Å; D952-K955 PolarHBondContact OD1-NZ 2.69Å; K955-T957 PolarHBondContact O-N 2.89Å; K955-T957 VanDerWaalsContact O-N 3.1Å |
| 956 | L | 53.7 | Low | 79.5 | Confident | 147 Ų | 147 | 85.2 Ų | 85.2 | 77% | 0.77 | 39% | 0.391 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -57.8 | -20.4 | 172.2 | -68 | 167.9 | 0 | 0 | 0 | 113.1 | D952 V954 R958 | D952-L956 PolarHBondContact O-N 2.76Å; V954-L956 VanDerWaalsContact C-N 3.26Å; V954-L956 PolarHBondContact O-N 3.33Å; L956-R958 PolarHBondContact O-N 3.13Å |
| 957 | T | 61.8 | Low | 79.5 | Confident | 48 Ų | 48 | 86.1 Ų | 86.1 | 29% | 0.294 | 40% | 0.398 | S | S | . | . | S | Bend | trans | -75.7 | 113.1 | 172.2 | 71.7 | 0 | 0 | 0 | 0 | 110.3 | M937 V954 K955 R959 N961 | M937-T957 HydrophobicContact CE-CG2 3.94Å; M937-T957 WeakPolarHBondContact CE-OG1 3.47Å; V954-T957 WeakPolarHBondContact O-CB 3.41Å; V954-T957 PolarHBondContact O-N 3.15Å; V954-T957 PolarHBondContact O-OG1 3.04Å; K955-T957 PolarHBondContact O-N 2.89Å; K955-T957 VanDerWaalsContact O-N 3.1Å; T957-R959 PolarHBondContact O-N 3.18Å; T957-N961 PolarHBondContact OG1-ND2 3.24Å |
| 958 | R | 59.6 | Low | 79.6 | Confident | 257 Ų | 257 | 86 Ų | 86 | 97% | 0.97 | 40% | 0.398 | S | S | * | . | S | Bend | trans | -64.4 | 29.8 | 176.3 | -61.6 | -172.8 | 179.8 | -173.2 | 0.4 | 114.8 | L956 | L956-R958 PolarHBondContact O-N 3.13Š|
| 959 | R | 67.6 | Low | 79.7 | Confident | 141 Ų | 141 | 87.1 Ų | 87.1 | 53% | 0.532 | 40% | 0.402 | S | S | . | . | S | Bend | trans | -135.2 | 138 | -177 | -72.4 | -176 | 176 | 149.4 | 3.7 | 110.4 | M937 T957 N961 | M937-R959 HydrophobicContact CE-CB 4.01Å; M937-R959 HydrophobicContact CG-CB 4.38Å; M937-R959 HydrophobicContact SD-CB 3.96Å; T957-R959 PolarHBondContact O-N 3.18Å; R959-N961 PolarHBondContact O-N 3.4Å; R959-N961 PolarHBondContact O-ND2 3.06Å |
| 960 | K | 73.7 | Confident | 79.9 | Confident | 204 Ų | 204 | 84.3 Ų | 84.3 | 89% | 0.887 | 39% | 0.39 | S | S | * | . | trans | -52.1 | 109.9 | 177.2 | -64 | -173.2 | 178.4 | -175 | 0 | 110.7 | ||||
| 961 | N | 82.6 | Confident | 80.2 | Confident | 53 Ų | 53 | 78.7 Ų | 78.7 | 28% | 0.283 | 36% | 0.363 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -107.9 | 153 | 171.5 | 55.5 | 71.4 | 0 | 0 | 0 | 108.9 | V954 T957 R959 | V954-N961 HydrophobicContact CG1-CB 4.17Å; V954-N961 PolarHBondContact O-ND2 3.28Å; T957-N961 PolarHBondContact OG1-ND2 3.24Å; R959-N961 PolarHBondContact O-N 3.4Å; R959-N961 PolarHBondContact O-ND2 3.06Å |
| 962 | K | 85.6 | Confident | 80.4 | Confident | 99 Ų | 99 | 79.8 Ų | 79.8 | 43% | 0.43 | 37% | 0.368 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -113 | 119.3 | 172.9 | -175.4 | -173.3 | 179.8 | -169.8 | 0 | 106.5 | E53 Y935 V936 | E53-K962 IonicContact OE2-NZ 2.65Å; E53-K962 PolarHBondContact OE2-NZ 3Å; Y935-K962 CarbonylContact C-O 3.53Å; Y935-K962 WeakPolarHBondContact CA-O 3.06Å; V936-K962 PolarHBondContact N-O 3.17Å; V936-K962 PolarHBondContact O-N 2.91Å |
| 963 | Y | 88.7 | Confident | 80.4 | Confident | 96 Ų | 96 | 82.4 Ų | 82.4 | 38% | 0.376 | 38% | 0.377 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -63.8 | 138.7 | 167.2 | 178.1 | -123.4 | 0 | 0 | 0 | 109.3 | Y933 H934 Y935 G965 Q966 | Y933-Y963 AromaticContact CD1-CE2 3.89Å; Y933-Y963 HydrophobicContact CD1-CE2 3.89Å; H934-Y963 WeakPolarHBondContact O-CD2 3.24Å; Y935-Y963 HydrophobicContact CD1-CD2 4.17Å; Y935-Y963 AromaticContact CE1-CD2 3.77Å; Y935-Y963 HydrophobicContact CE1-CD2 3.77Å; Y935-Y963 HydrophobicContact CE1-CG 4.21Å; Y935-Y963 HydrophobicContact CE2-CD2 4.23Å; Y935-Y963 AromaticContact CZ-CD2 3.78Å; Y963-G965 VanDerWaalsContact CE2-O 3.32Å; Y963-G965 WeakPolarHBondContact CE2-O 3.2Å; Y963-G965 VanDerWaalsContact CZ-CA 3.43Å; Y963-G965 WeakPolarHBondContact OH-CA 3.06Å; Y963-Q966 PolarHBondContact OH-N 2.85Å; Y963-Q966 PolarHBondContact OH-OE1 3.43Å; Y963-Q966 VanDerWaalsContact OH-OE1 3.09Å |
| 964 | V | 89 | Confident | 79.8 | Confident | 75 Ų | 75 | 81.7 Ų | 81.7 | 46% | 0.455 | 39% | 0.387 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -111.4 | -41.6 | -179.5 | -176.4 | 0 | 0 | 0 | 0 | 111.1 | H934 V936 | H934-V964 HydrophobicContact CB-CB 4.43Å; H934-V964 WeakPolarHBondContact ND1-CB 3.47Å; H934-V964 PolarHBondContact O-N 2.9Å; V936-V964 HydrophobicContact CB-CG2 4.18Å; V936-V964 HydrophobicContact CG2-CG2 3.68Å |
| 965 | G | 89.9 | Confident | 79.1 | Confident | 20 Ų | 20 | 85.1 Ų | 85.1 | 21% | 0.206 | 41% | 0.408 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | 159.5 | -173.3 | 178.7 | 0 | 0 | 0 | 0 | 0 | 113 | H934 Y963 P967 | H934-G965 PolarHBondContact N-O 3.03Å; Y963-G965 VanDerWaalsContact CE2-O 3.32Å; Y963-G965 WeakPolarHBondContact CE2-O 3.2Å; Y963-G965 VanDerWaalsContact CZ-CA 3.43Å; Y963-G965 WeakPolarHBondContact OH-CA 3.06Å; G965-P967 VanDerWaalsContact O-CD 3.3Å; G965-P967 WeakPolarHBondContact O-CD 3.4Å |
| 966 | Q | 90.8 | Very high | 79.2 | Confident | 54 Ų | 54 | 79 Ų | 79 | 25% | 0.252 | 38% | 0.382 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -102.3 | 96.3 | 165.1 | -75.8 | 149.3 | -97.4 | 0 | 0 | 108.1 | P931 V932 Y933 Y963 Y969 | P931-Q966 HydrophobicContact CB-CG 4.2Å; V932-Q966 VanDerWaalsContact O-CA 3.3Å; V932-Q966 WeakPolarHBondContact O-CA 3.32Å; Y933-Q966 HydrophobicContact CD1-CG 3.41Å; Y933-Q966 VanDerWaalsContact CD1-CG 3.41Å; Y933-Q966 HydrophobicContact CE1-CG 3.42Å; Y933-Q966 VanDerWaalsContact CE1-CG 3.42Å; Y933-Q966 HydrophobicContact CG-CG 4.3Å; Y963-Q966 PolarHBondContact OH-N 2.85Å; Y963-Q966 PolarHBondContact OH-OE1 3.43Å; Y963-Q966 VanDerWaalsContact OH-OE1 3.09Å; Q966-Y969 PolarHBondContact NE2-OH 2.93Å |
| 967 | P | 91 | Very high | 79 | Confident | 35 Ų | 35 | 77.6 Ų | 77.6 | 23% | 0.227 | 38% | 0.384 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -72.6 | -23.7 | -178.5 | 25.8 | -35.6 | 0 | 0 | 0 | 114.4 | L901 V932 H934 Y947 G965 | L901-P967 VanDerWaalsContact CD1-O 3.29Å; L901-P967 WeakPolarHBondContact CD1-O 3.44Å; V932-P967 WeakPolarHBondContact O-CD 3.46Å; H934-P967 HydrophobicContact CB-CG 3.97Å; Y947-P967 HydrophobicContact CE1-CG 4.16Å; G965-P967 VanDerWaalsContact O-CD 3.3Å; G965-P967 WeakPolarHBondContact O-CD 3.4Å |
| 968 | F | 94.9 | Very high | 79.9 | Confident | 0 Ų | 0 | 79.1 Ų | 79.1 | 0% | 0 | 39% | 0.389 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -163.6 | 167.7 | 179.2 | 62 | -85.7 | 0 | 0 | 0 | 112.6 | L852 L887 L901 V919 A920 V932 | L852-F968 HydrophobicContact CD1-CZ 4.11Å; L887-F968 HydrophobicContact CD1-CD1 3.63Å; L887-F968 HydrophobicContact CD1-CE1 3.59Å; L887-F968 HydrophobicContact CD1-CE2 4.46Å; L887-F968 HydrophobicContact CD1-CG 4.14Å; L887-F968 HydrophobicContact CD1-CZ 4.02Å; L887-F968 HydrophobicContact CD2-CD2 4.26Å; L887-F968 HydrophobicContact CD2-CE1 4.08Å; L887-F968 HydrophobicContact CD2-CE2 3.7Å; L887-F968 HydrophobicContact CD2-CZ 3.61Å; L887-F968 HydrophobicContact CG-CZ 4.5Å; L901-F968 HydrophobicContact CD1-CB 4.38Å; L901-F968 HydrophobicContact CD2-CB 4.02Å; L901-F968 HydrophobicContact CG-CB 4.49Å; V919-F968 HydrophobicContact CB-CB 4.33Å; V919-F968 HydrophobicContact CB-CD2 4.12Å; V919-F968 HydrophobicContact CG1-CD2 3.98Å; V919-F968 HydrophobicContact CG1-CE2 4.39Å; V919-F968 HydrophobicContact CG2-CB 3.78Å; V919-F968 HydrophobicContact CG2-CD2 4.14Å; V919-F968 HydrophobicContact CG2-CG 4.13Å; A920-F968 CarbonylContact O-C 3.57Å; A920-F968 WeakPolarHBondContact O-CA 3.1Å; V932-F968 HydrophobicContact CB-CD1 4.49Å; V932-F968 HydrophobicContact CB-CD2 4.21Å; V932-F968 HydrophobicContact CB-CE1 4.21Å; V932-F968 HydrophobicContact CB-CE2 3.94Å; V932-F968 HydrophobicContact CB-CG 4.48Å; V932-F968 HydrophobicContact CB-CZ 3.93Å; V932-F968 HydrophobicContact CG1-CE1 3.95Å; V932-F968 HydrophobicContact CG1-CE2 4.3Å; V932-F968 HydrophobicContact CG1-CZ 3.78Å; V932-F968 HydrophobicContact CG2-CD2 3.99Å; V932-F968 HydrophobicContact CG2-CE2 3.5Å; V932-F968 HydrophobicContact CG2-CZ 3.84Å; V932-F968 PolarHBondContact N-O 2.85Å |
| 969 | Y | 94.8 | Very high | 81 | Confident | 23 Ų | 23 | 69.7 Ų | 69.7 | 9% | 0.09 | 36% | 0.358 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -116.5 | 149.4 | 173.2 | -72 | -107.9 | 0 | 0 | 0 | 110 | A920 D923 T930 P931 Q966 | A920-Y969 PolarHBondContact N-O 2.74Å; A920-Y969 PolarHBondContact O-N 2.7Å; D923-Y969 HydrophobicContact CB-CD1 4.07Å; D923-Y969 HydrophobicContact CB-CE1 3.52Å; D923-Y969 VanDerWaalsContact CG-CE1 3.49Å; T930-Y969 WeakPolarHBondContact O-CA 3.28Å; P931-Y969 HydrophobicContact CB-CD1 4.01Å; P931-Y969 HydrophobicContact CB-CE1 3.57Å; P931-Y969 HydrophobicContact CG-CE1 4.18Å; Q966-Y969 PolarHBondContact NE2-OH 2.93Å |
| 970 | M | 94.5 | Very high | 81.7 | Confident | 0 Ų | 0 | 65.8 Ų | 65.8 | 0% | 0 | 35% | 0.349 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -136.8 | 174.8 | 179.2 | 64.7 | -175.5 | 177.1 | 0 | 0 | 109.8 | L839 F868 Y870 D929 T930 V932 K949 | L839-M970 HydrophobicContact CD2-SD 4.36Å; F868-M970 HydrophobicContact CD1-CE 3.72Å; F868-M970 HydrophobicContact CD1-SD 3.72Å; F868-M970 HydrophobicContact CD2-CE 4.31Å; F868-M970 HydrophobicContact CE1-CE 3.7Å; F868-M970 HydrophobicContact CE1-SD 3.94Å; F868-M970 HydrophobicContact CE2-CE 4.27Å; F868-M970 HydrophobicContact CG-CE 4.04Å; F868-M970 HydrophobicContact CG-SD 4.4Å; F868-M970 HydrophobicContact CZ-CE 3.97Å; F868-M970 WeakPolarHBondContact O-CE 3.26Å; Y870-M970 WeakPolarHBondContact O-CB 3.26Å; D929-M970 PolarHBondContact N-O 2.78Å; D929-M970 VanDerWaalsContact N-O 3.15Å; T930-M970 WeakPolarHBondContact CA-O 3.44Å; T930-M970 WeakPolarHBondContact CB-O 3.5Å; T930-M970 HydrophobicContact CG2-CE 3.57Å; T930-M970 HydrophobicContact CG2-CG 4.05Å; T930-M970 PolarHBondContact N-O 3.11Å; T930-M970 PolarHBondContact O-N 2.97Å; V932-M970 HydrophobicContact CG2-CE 3.54Å; V932-M970 HydrophobicContact CG2-CG 4.05Å; V932-M970 HydrophobicContact CG2-SD 3.59Å; V932-M970 VanDerWaalsContact CG2-SD 3.59Å; K949-M970 HydrophobicContact CD-CE 4.2Å; K949-M970 HydrophobicContact CG-CE 3.99Å |
| 971 | W | 93.5 | Very high | 82.2 | Confident | 8 Ų | 8 | 57.6 Ų | 57.6 | 3% | 0.03 | 32% | 0.317 | C | S | . | . | B | Isolated β-bridge | trans | -98.1 | 143.2 | -179 | -60.3 | -101.6 | 0 | 0 | 0 | 111.2 | L836 Y870 L884 C926 A928 I976 | L836-W971 HydrophobicContact CD1-CB 3.87Å; L836-W971 HydrophobicContact CD1-CD2 4.21Å; L836-W971 HydrophobicContact CD1-CG 3.89Å; L836-W971 HydrophobicContact CD2-CD2 4.28Å; L836-W971 HydrophobicContact CD2-CE3 4.1Å; L836-W971 HydrophobicContact CD2-CZ3 4.43Å; Y870-W971 PolarHBondContact N-O 3.39Å; Y870-W971 PolarHBondContact O-N 3.48Å; L884-W971 HydrophobicContact CD1-CH2 3.82Å; L884-W971 HydrophobicContact CD1-CZ2 4.42Å; L884-W971 HydrophobicContact CD2-CH2 4.07Å; L884-W971 HydrophobicContact CD2-CZ2 4.44Å; C926-W971 HydrophobicContact CB-CZ2 3.96Å; C926-W971 PolarHBondContact O-NE1 3.27Å; A928-W971 HydrophobicContact CB-CD2 4.1Å; A928-W971 HydrophobicContact CB-CH2 4.42Å; A928-W971 HydrophobicContact CB-CZ2 3.94Å; W971-I976 HydrophobicContact CH2-CD1 3.98Å; W971-I976 HydrophobicContact CZ2-CD1 3.62Å; W971-I976 HydrophobicContact CZ2-CG1 3.8Å |
| 972 | K | 86.3 | Confident | 82.1 | Confident | 123 Ų | 123 | 57.9 Ų | 57.9 | 54% | 0.535 | 32% | 0.319 | S | S | . | . | S | Bend | trans | -64.8 | -54.2 | 174.3 | -70.9 | -177.9 | -172.6 | 63.6 | 0 | 112.4 | Y870 D929 T930 | Y870-K972 WeakPolarHBondContact CD2-O 3.41Å; Y870-K972 VanDerWaalsContact CE2-O 3.28Å; Y870-K972 WeakPolarHBondContact CE2-O 2.75Å; D929-K972 PolarHBondContact O-NZ 2.65Å; D929-K972 PolarHBondContact OD1-N 2.86Å; D929-K972 VanDerWaalsContact OD1-N 3.08Å; D929-K972 IonicContact OD1-NZ 2.86Å; D929-K972 WeakPolarHBondContact OD2-CD 3.45Å; D929-K972 WeakPolarHBondContact OD2-CG 3.43Å; D929-K972 IonicContact OD2-NZ 2.97Å; D929-K972 PolarHBondContact OD2-NZ 2.64Å; T930-K972 WeakPolarHBondContact OG1-CG 3.13Å |
| 973 | E | 78.9 | Confident | 81.9 | Confident | 141 Ų | 141 | 55.2 Ų | 55.2 | 66% | 0.659 | 31% | 0.312 | S | S | * | . | S | Bend | trans | -172.3 | 158.3 | 178.4 | -170.8 | 143.3 | -114.8 | 0 | 0 | 108.4 | Y870 | Y870-E973 HydrophobicContact CD2-CB 4.4Å; Y870-E973 HydrophobicContact CE2-CB 3.83Å; Y870-E973 HydrophobicContact CE2-CG 3.89Å; Y870-E973 PolarHBondContact OH-OE1 3.05Å |
| 974 | G | 65 | Low | 81.4 | Confident | 48 Ų | 48 | 52.3 Ų | 52.3 | 50% | 0.495 | 31% | 0.307 | S | S | . | . | S | Bend | trans | 118.2 | -154 | 176 | 0 | 0 | 0 | 0 | 0 | 114.5 | L836 | L836-G974 WeakPolarHBondContact CD1-O 3.4Š|
| 975 | T | 57.5 | Low | 80.8 | Confident | 79 Ų | 79 | 50.5 Ų | 50.5 | 49% | 0.485 | 30% | 0.296 | S | S | . | . | trans | -115.2 | 155 | 176.9 | 48.3 | 0 | 0 | 0 | 0 | 110.7 | K833 | K833-T975 HydrophobicContact CB-CG2 3.93Å; K833-T975 HydrophobicContact CG-CG2 4.16Å | ||
| 976 | I | 63.1 | Low | 80.1 | Confident | 9 Ų | 9 | 53.1 Ų | 53.1 | 5% | 0.046 | 30% | 0.303 | C | S | . | . | trans | -67.9 | 142 | 166.4 | -70 | 178.7 | 0 | 0 | 0 | 109.4 | V834 L836 A872 P877 T878 C881 L884 C926 W971 | V834-I976 HydrophobicContact CB-CB 4.38Å; V834-I976 HydrophobicContact CG1-CD1 4.44Å; V834-I976 HydrophobicContact CG2-CB 4.14Å; L836-I976 HydrophobicContact CD2-CD1 3.69Å; L836-I976 HydrophobicContact CD2-CG1 3.82Å; L836-I976 HydrophobicContact CG-CG1 4.36Å; A872-I976 HydrophobicContact CB-CD1 3.98Å; P877-I976 HydrophobicContact CB-CD1 3.93Å; P877-I976 HydrophobicContact CG-CD1 3.48Å; P877-I976 VanDerWaalsContact CG-CD1 3.48Å; P877-I976 HydrophobicContact CG-CG2 4.36Å; T878-I976 HydrophobicContact CG2-CG2 4.16Å; C881-I976 HydrophobicContact CB-CG2 3.51Å; L884-I976 HydrophobicContact CD1-CD1 4.2Å; C926-I976 HydrophobicContact CB-CG2 4.06Å; W971-I976 HydrophobicContact CH2-CD1 3.98Å; W971-I976 HydrophobicContact CZ2-CD1 3.62Å; W971-I976 HydrophobicContact CZ2-CG1 3.8Å | ||
| 977 | S | 50.9 | Low | 79.1 | Confident | 117 Ų | 117 | 53 Ų | 53 | 82% | 0.818 | 31% | 0.308 | S | S | * | . | trans | -101.1 | 0 | 173.8 | -173.4 | 0 | 0 | 0 | 0 | 112.1 | S880 | S880-S977 WeakPolarHBondContact CB-OXT 2.89Å; S880-S977 VanDerWaalsContact OG-C 3.27Å; S880-S977 PolarHBondContact OG-O 2.69Å; S880-S977 PolarHBondContact OG-OXT 2.77Å |
Retrieved 977 of 977 residues in 857.7 ms
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