| 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 | S | 50.5 | Low | 49.6 | Very low | 149 Ų | 149 | 115.6 Ų | 115.6 | 100% | 1.042 | 68% | 0.679 | S | S | * | * | 0 | -44.7 | 0 | -143.6 | 0 | 0 | 0 | 0 | 112.5 | T3 | S1-T3 PolarHBondContact O-N 3.45Š| |||
| 2 | S | 55.1 | Low | 50 | Low | 96 Ų | 96 | 116.5 Ų | 116.5 | 67% | 0.671 | 68% | 0.678 | S | S | * | * | H | α-helix | trans | -69.6 | -28.9 | -176.8 | -42.1 | 0 | 0 | 0 | 0 | 115.8 | S5 V6 | S2-S5 PolarHBondContact O-N 3.32Å; S2-V6 WeakPolarHBondContact O-CG2 3.45Å; S2-V6 PolarHBondContact O-N 3.3Å |
| 3 | T | 48.3 | Very low | 51 | Low | 109 Ų | 109 | 112.5 Ų | 112.5 | 67% | 0.669 | 66% | 0.661 | S | S | * | * | H | α-helix | trans | -73.6 | -24.7 | -178.7 | 7.3 | 0 | 0 | 0 | 0 | 114.3 | S1 K7 | S1-T3 PolarHBondContact O-N 3.45Å; T3-K7 WeakPolarHBondContact O-CG 3.38Å |
| 4 | M | 47.1 | Very low | 53.2 | Low | 147 Ų | 147 | 107.7 Ų | 107.7 | 72% | 0.724 | 63% | 0.631 | S | S | * | * | H | α-helix | trans | -78.8 | -36.1 | 172.8 | -82.5 | -132.4 | -110.5 | 0 | 0 | 112 | V6 K7 L8 | M4-V6 PolarHBondContact O-N 3.03Å; M4-K7 PolarHBondContact O-N 3.06Å; M4-L8 WeakPolarHBondContact O-CD1 3.26Å; M4-L8 PolarHBondContact O-N 3.49Å |
| 5 | S | 50.2 | Low | 55.6 | Low | 71 Ų | 71 | 105.9 Ų | 105.9 | 50% | 0.497 | 63% | 0.626 | S | S | . | * | H | α-helix | trans | -62.2 | -40.1 | 177.4 | 177.7 | 0 | 0 | 0 | 0 | 112.6 | S2 N9 | S2-S5 PolarHBondContact O-N 3.32Å; S5-N9 PolarHBondContact O-N 3.08Å |
| 6 | V | 50.3 | Low | 57.6 | Low | 104 Ų | 104 | 107.9 Ų | 107.9 | 63% | 0.63 | 62% | 0.621 | S | S | * | * | H | α-helix | trans | -68.7 | -35.4 | 176.2 | -178.4 | 0 | 0 | 0 | 0 | 112.1 | S2 M4 | S2-V6 WeakPolarHBondContact O-CG2 3.45Å; S2-V6 PolarHBondContact O-N 3.3Å; M4-V6 PolarHBondContact O-N 3.03Å |
| 7 | K | 48 | Very low | 59.7 | Low | 152 Ų | 152 | 103.8 Ų | 103.8 | 66% | 0.661 | 60% | 0.596 | S | S | * | * | H | α-helix | trans | -74 | -31.7 | 178.6 | -72.7 | -173.9 | 179.5 | -173 | 0 | 113.2 | T3 M4 | T3-K7 WeakPolarHBondContact O-CG 3.38Å; M4-K7 PolarHBondContact O-N 3.06Å |
| 8 | L | 47.9 | Very low | 61.7 | Low | 104 Ų | 104 | 103.9 Ų | 103.9 | 55% | 0.545 | 59% | 0.59 | S | S | . | * | H | α-helix | trans | -67.9 | -36.2 | 173 | -99.9 | 105.8 | 0 | 0 | 0 | 112.5 | M4 A10 L11 N12 | M4-L8 WeakPolarHBondContact O-CD1 3.26Å; M4-L8 PolarHBondContact O-N 3.49Å; L8-A10 VanDerWaalsContact C-N 3.3Å; L8-A10 PolarHBondContact O-N 3.29Å; L8-L11 PolarHBondContact O-N 2.66Å; L8-N12 PolarHBondContact O-N 2.66Å |
| 9 | N | 47.8 | Very low | 63.4 | Low | 110 Ų | 110 | 100.3 Ų | 100.3 | 59% | 0.588 | 57% | 0.57 | S | S | * | * | H | α-helix | trans | -65.2 | -32.7 | 177.1 | -76.4 | -10.7 | 0 | 0 | 0 | 113 | S5 L11 N12 | S5-N9 PolarHBondContact O-N 3.08Å; N9-L11 VanDerWaalsContact C-N 3.31Å; N9-L11 PolarHBondContact O-N 2.87Å; N9-N12 PolarHBondContact O-N 3.34Å |
| 10 | A | 50.1 | Low | 65 | Low | 78 Ų | 78 | 96.7 Ų | 96.7 | 65% | 0.645 | 55% | 0.552 | S | S | * | * | H | α-helix | trans | -72.4 | -22 | 177.8 | 0 | 0 | 0 | 0 | 0 | 113.6 | L8 | L8-A10 VanDerWaalsContact C-N 3.3Å; L8-A10 PolarHBondContact O-N 3.29Å |
| 11 | L | 50.7 | Low | 66.5 | Low | 152 Ų | 152 | 101.2 Ų | 101.2 | 80% | 0.796 | 57% | 0.568 | S | S | * | * | H | α-helix | trans | -89.8 | -12.1 | 176.3 | -65.8 | 172.9 | 0 | 0 | 0 | 113.2 | L8 N9 | L8-L11 PolarHBondContact O-N 2.66Å; N9-L11 VanDerWaalsContact C-N 3.31Å; N9-L11 PolarHBondContact O-N 2.87Å |
| 12 | N | 54 | Low | 68.6 | Low | 126 Ų | 126 | 99.8 Ų | 99.8 | 67% | 0.674 | 54% | 0.541 | S | S | * | . | S | Bend | trans | -101.2 | 4.5 | 177.8 | -79 | -13.4 | 0 | 0 | 0 | 113.3 | L8 N9 D14 | L8-N12 PolarHBondContact O-N 2.66Å; N9-N12 PolarHBondContact O-N 3.34Å; N12-D14 PolarHBondContact O-N 3.44Å |
| 13 | S | 63 | Low | 70.6 | Confident | 64 Ų | 64 | 96.9 Ų | 96.9 | 45% | 0.448 | 52% | 0.515 | S | S | . | . | trans | -78.3 | 104.8 | 177.1 | -151.8 | 0 | 0 | 0 | 0 | 109.5 | S15 E18 | S13-S15 VanDerWaalsContact C-N 3.32Å; S13-S15 PolarHBondContact O-N 3.19Å; S13-E18 PolarHBondContact OG-OE1 3.2Å | ||
| 14 | D | 81.9 | Confident | 72.8 | Confident | 46 Ų | 46 | 92.3 Ų | 92.3 | 25% | 0.246 | 49% | 0.486 | C | S | . | . | trans | -70.6 | 92 | 170.3 | 179.2 | 4.6 | 0 | 0 | 0 | 109 | N12 Y16 I17 R101 | N12-D14 PolarHBondContact O-N 3.44Å; D14-Y16 PolarHBondContact O-N 3.49Å; D14-Y16 VanDerWaalsContact O-N 3.09Å; D14-Y16 PolarHBondContact OD1-N 3.26Å; D14-I17 HydrophobicContact CB-CD1 4.05Å; D14-I17 HydrophobicContact CB-CG1 3.8Å; D14-I17 WeakPolarHBondContact O-CG1 3.47Å; D14-I17 PolarHBondContact O-N 3.32Å; D14-I17 VanDerWaalsContact O-N 3.07Å; D14-R101 IonicContact OD2-CZ 3.72Å; D14-R101 IonicContact OD2-NE 2.66Å; D14-R101 PolarHBondContact OD2-NE 3.41Å; D14-R101 IonicContact OD2-NH2 3.61Å; D14-R101 PolarHBondContact OD2-NH2 3.04Å | ||
| 15 | S | 88.5 | Confident | 75.2 | Confident | 80 Ų | 80 | 93.3 Ų | 93.3 | 56% | 0.559 | 49% | 0.489 | S | S | * | . | G | 310 helix | trans | -60.8 | -21.6 | -173.4 | 60.7 | 0 | 0 | 0 | 0 | 113.4 | S13 I17 | S13-S15 VanDerWaalsContact C-N 3.32Å; S13-S15 PolarHBondContact O-N 3.19Å; S15-I17 VanDerWaalsContact C-N 3.32Å |
| 16 | Y | 88.4 | Confident | 77.3 | Confident | 138 Ų | 138 | 95.8 Ų | 95.8 | 54% | 0.541 | 49% | 0.493 | S | S | . | . | G | 310 helix | trans | -71 | -28.4 | 178 | -65.4 | -83.7 | 0 | 0 | 0 | 112.7 | D14 M100 | D14-Y16 PolarHBondContact O-N 3.49Å; D14-Y16 VanDerWaalsContact O-N 3.09Å; D14-Y16 PolarHBondContact OD1-N 3.26Å; Y16-M100 VanDerWaalsContact O-CE 3.29Å; Y16-M100 WeakPolarHBondContact O-CE 3.02Å |
| 17 | I | 93.9 | Very high | 79.5 | Confident | 39 Ų | 39 | 92.5 Ų | 92.5 | 20% | 0.2 | 47% | 0.47 | C | S | . | . | G | 310 helix | trans | -99 | 1.2 | -179.4 | 67.1 | 166.5 | 0 | 0 | 0 | 112.8 | D14 S15 E97 M100 R101 W117 | D14-I17 HydrophobicContact CB-CD1 4.05Å; D14-I17 HydrophobicContact CB-CG1 3.8Å; D14-I17 WeakPolarHBondContact O-CG1 3.47Å; D14-I17 PolarHBondContact O-N 3.32Å; D14-I17 VanDerWaalsContact O-N 3.07Å; S15-I17 VanDerWaalsContact C-N 3.32Å; I17-E97 HydrophobicContact CB-CG 4.46Å; I17-E97 HydrophobicContact CG2-CB 3.94Å; I17-E97 HydrophobicContact CG2-CG 4.03Å; I17-M100 HydrophobicContact CG2-CB 4.3Å; I17-R101 HydrophobicContact CG2-CG 4.13Å; I17-W117 HydrophobicContact CB-CZ2 4.34Å; I17-W117 PolarHBondContact O-NE1 2.96Å |
| 18 | E | 94.3 | Very high | 81.7 | Confident | 105 Ų | 105 | 93.6 Ų | 93.6 | 49% | 0.491 | 48% | 0.475 | S | S | . | . | S | Bend | trans | -64.5 | 143 | 177.1 | -74.2 | -174.9 | -172.5 | 0 | 0 | 111.8 | S13 S20 | S13-E18 PolarHBondContact OG-OE1 3.2Å; E18-S20 PolarHBondContact O-N 2.98Å |
| 19 | V | 95.3 | Very high | 84 | Confident | 35 Ų | 35 | 90.7 Ų | 90.7 | 21% | 0.212 | 47% | 0.47 | C | S | . | . | P | Polyproline II helix | trans | -70.1 | 120.4 | 174.8 | 178.8 | 0 | 0 | 0 | 0 | 108.8 | L38 K39 | V19-L38 HydrophobicContact CG1-CB 3.87Å; V19-L38 HydrophobicContact CG1-CD1 3.69Å; V19-L38 HydrophobicContact CG1-CG 4.32Å; V19-L38 HydrophobicContact CG2-CB 3.98Å; V19-K39 HydrophobicContact CG2-CG 3.9Å |
| 20 | S | 95.1 | Very high | 86.3 | Confident | 28 Ų | 28 | 89.4 Ų | 89.4 | 20% | 0.196 | 46% | 0.463 | C | S | . | . | P | Polyproline II helix | trans | -64 | 172.6 | 179.3 | 82 | 0 | 0 | 0 | 0 | 112.3 | E18 Y22 R23 D116 | E18-S20 PolarHBondContact O-N 2.98Å; S20-Y22 PolarHBondContact O-N 3.41Å; S20-Y22 WeakPolarHBondContact OG-CB 3.43Å; S20-Y22 PolarHBondContact OG-N 3.2Å; S20-R23 PolarHBondContact O-NH1 2.86Å; S20-D116 VanDerWaalsContact CB-OD1 3.27Å; S20-D116 WeakPolarHBondContact CB-OD1 3.45Å; S20-D116 PolarHBondContact OG-OD1 3.45Å; S20-D116 PolarHBondContact OG-OD2 3.05Å |
| 21 | Q | 95.2 | Very high | 88.5 | Confident | 193 Ų | 193 | 94 Ų | 94 | 90% | 0.902 | 46% | 0.464 | S | S | * | . | S | Bend | trans | -70.7 | -13.4 | 175.4 | -62.6 | -178.4 | 6.4 | 0 | 0 | 113.2 | R23 | Q21-R23 PolarHBondContact O-N 3.29Š|
| 22 | Y | 94.8 | Very high | 90.6 | Very high | 119 Ų | 119 | 95.3 Ų | 95.3 | 47% | 0.467 | 46% | 0.46 | S | S | . | . | trans | -62.9 | 137 | -178.9 | 177.9 | -96.9 | 0 | 0 | 0 | 111.1 | S20 D24 | S20-Y22 PolarHBondContact O-N 3.41Å; S20-Y22 WeakPolarHBondContact OG-CB 3.43Å; S20-Y22 PolarHBondContact OG-N 3.2Å; Y22-D24 HydrophobicContact CE1-CB 4.46Å | ||
| 23 | R | 96.9 | Very high | 92.7 | Very high | 35 Ų | 35 | 93.7 Ų | 93.7 | 13% | 0.132 | 45% | 0.448 | C | S | . | . | trans | -136.8 | 129.5 | 174 | -66.6 | -66.1 | -179.2 | -79.4 | 1.4 | 108.6 | S20 Q21 Q25 Q34 E35 | S20-R23 PolarHBondContact O-NH1 2.86Å; Q21-R23 PolarHBondContact O-N 3.29Å; R23-Q25 PolarHBondContact O-N 2.82Å; R23-Q25 VanDerWaalsContact O-N 3.15Å; R23-Q34 VanDerWaalsContact CD-OE1 3.27Å; R23-E35 IonicContact NH2-OE2 3.76Å; R23-E35 PolarHBondContact NH2-OE2 3.4Å | ||
| 24 | D | 96.2 | Very high | 94.4 | Very high | 12 Ų | 12 | 91.2 Ų | 91.2 | 6% | 0.064 | 43% | 0.429 | C | S | . | . | trans | -70.1 | 107.7 | 174.1 | -176.4 | -4.9 | 0 | 0 | 0 | 109.5 | Y22 H26 F27 Q34 R125 R129 | Y22-D24 HydrophobicContact CE1-CB 4.46Å; D24-H26 PolarHBondContact O-N 3.25Å; D24-H26 WeakPolarHBondContact OD1-CB 3.49Å; D24-H26 PolarHBondContact OD1-N 3.26Å; D24-H26 IonicContact OD1-ND1 3.94Å; D24-F27 HydrophobicContact CB-CB 4.35Å; D24-F27 WeakPolarHBondContact O-CB 3.15Å; D24-F27 PolarHBondContact O-N 2.95Å; D24-F27 VanDerWaalsContact O-N 3.09Å; D24-Q34 PolarHBondContact O-NE2 2.78Å; D24-Q34 VanDerWaalsContact O-NE2 3.16Å; D24-R125 IonicContact OD2-CZ 2.73Å; D24-R125 IonicContact OD2-NE 2.98Å; D24-R125 PolarHBondContact OD2-NE 2.93Å; D24-R125 IonicContact OD2-NH2 2.81Å; D24-R129 IonicContact OD1-CZ 3.18Å; D24-R129 IonicContact OD1-NH1 3.15Å; D24-R129 PolarHBondContact OD1-NH1 2.98Å; D24-R129 IonicContact OD1-NH2 3.15Å; D24-R129 PolarHBondContact OD1-NH2 3.4Å; D24-R129 VanDerWaalsContact OD1-NH2 3.15Å; D24-R129 IonicContact OD2-CZ 3.96Å; D24-R129 IonicContact OD2-NH1 2.74Å; D24-R129 IonicContact OD2-NH2 2.83Å; D24-R129 PolarHBondContact OD2-NH2 2.82Å | ||
| 25 | Q | 96 | Very high | 95.1 | Very high | 168 Ų | 168 | 91.8 Ų | 91.8 | 79% | 0.785 | 43% | 0.43 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -64.2 | -16.5 | 177.8 | -62.2 | -61.7 | -31.4 | 0 | 0 | 113.9 | R23 | R23-Q25 PolarHBondContact O-N 2.82Å; R23-Q25 VanDerWaalsContact O-N 3.15Å |
| 26 | H | 95.4 | Very high | 95.5 | Very high | 123 Ų | 123 | 93.2 Ų | 93.2 | 57% | 0.569 | 43% | 0.427 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -95.8 | 2.4 | 177.6 | -62 | 66.4 | 0 | 0 | 0 | 112.2 | D24 K28 R129 | D24-H26 PolarHBondContact O-N 3.25Å; D24-H26 WeakPolarHBondContact OD1-CB 3.49Å; D24-H26 PolarHBondContact OD1-N 3.26Å; D24-H26 IonicContact OD1-ND1 3.94Å; H26-K28 PolarHBondContact O-N 2.88Å; H26-R129 PolarHBondContact ND1-NH1 2.84Å |
| 27 | F | 96.3 | Very high | 96 | Very high | 35 Ų | 35 | 90 Ų | 90 | 15% | 0.154 | 42% | 0.418 | C | S | . | . | trans | -59.7 | 134.3 | 175.5 | 179.3 | -101.4 | 0 | 0 | 0 | 110.8 | D24 G29 E33 Q34 L37 A119 | D24-F27 HydrophobicContact CB-CB 4.35Å; D24-F27 WeakPolarHBondContact O-CB 3.15Å; D24-F27 PolarHBondContact O-N 2.95Å; D24-F27 VanDerWaalsContact O-N 3.09Å; F27-G29 PolarHBondContact O-N 3.22Å; F27-E33 HydrophobicContact CE1-CB 4.25Å; F27-Q34 HydrophobicContact CD1-CB 3.73Å; F27-Q34 HydrophobicContact CD1-CG 4.13Å; F27-Q34 HydrophobicContact CD2-CG 4.35Å; F27-Q34 HydrophobicContact CE1-CB 3.72Å; F27-Q34 HydrophobicContact CE1-CG 4.42Å; F27-Q34 HydrophobicContact CG-CB 4.22Å; F27-Q34 HydrophobicContact CG-CG 4.1Å; F27-Q34 HydrophobicContact CZ-CB 4.22Å; F27-L37 HydrophobicContact CE2-CD1 3.59Å; F27-L37 HydrophobicContact CZ-CD1 3.55Å; F27-A119 HydrophobicContact CD2-CB 4.26Å; F27-A119 HydrophobicContact CE2-CB 4.12Å | ||
| 28 | K | 94.9 | Very high | 96.2 | Very high | 175 Ų | 175 | 88.5 Ų | 88.5 | 76% | 0.761 | 41% | 0.411 | S | S | * | . | S | Bend | trans | -90 | 86.8 | 177.8 | -58.2 | -58.7 | -176.4 | -178 | 0 | 109 | H26 | H26-K28 PolarHBondContact O-N 2.88Š|
| 29 | G | 95.3 | Very high | 96.3 | Very high | 43 Ų | 43 | 89 Ų | 89 | 44% | 0.443 | 41% | 0.411 | S | S | . | . | S | Bend | trans | 158.5 | -179.1 | -179.9 | 0 | 0 | 0 | 0 | 0 | 110.9 | F27 E33 | F27-G29 PolarHBondContact O-N 3.22Å; G29-E33 WeakPolarHBondContact CA-OE2 3.47Å |
| 30 | N | 97 | Very high | 96.4 | Very high | 83 Ų | 83 | 93.6 Ų | 93.6 | 44% | 0.444 | 43% | 0.43 | S | S | . | . | trans | -87.9 | 170 | 177.9 | 68.4 | 54.5 | 0 | 0 | 0 | 112.1 | Y32 E33 Q34 | N30-Y32 VanDerWaalsContact C-N 3.27Å; N30-Y32 PolarHBondContact O-N 3.46Å; N30-Y32 WeakPolarHBondContact OD1-CA 3.16Å; N30-Y32 VanDerWaalsContact OD1-CB 3.32Å; N30-Y32 WeakPolarHBondContact OD1-CB 3.36Å; N30-Y32 PolarHBondContact OD1-N 3.24Å; N30-E33 PolarHBondContact N-OE2 2.93Å; N30-E33 PolarHBondContact ND2-OE2 3.45Å; N30-E33 PolarHBondContact O-N 3.43Å; N30-E33 WeakPolarHBondContact OD1-CG 3.45Å; N30-E33 PolarHBondContact OD1-N 3.22Å; N30-Q34 PolarHBondContact O-N 3.22Å | ||
| 31 | R | 94.4 | Very high | 96.5 | Very high | 174 Ų | 174 | 92.7 Ų | 92.7 | 66% | 0.657 | 42% | 0.424 | S | S | * | . | H | α-helix | trans | -60.8 | -35.1 | -178.2 | -175.5 | 175.8 | 176.8 | 167.7 | 0.8 | 113 | E35 | R31-E35 WeakPolarHBondContact O-CB 3.48Å; R31-E35 PolarHBondContact O-N 3.17Å |
| 32 | Y | 96.4 | Very high | 96.7 | Very high | 180 Ų | 180 | 85.4 Ų | 85.4 | 71% | 0.706 | 39% | 0.392 | S | S | * | . | H | α-helix | trans | -68 | -43.9 | 179 | 171.9 | -97.5 | 0 | 0 | 0 | 111.3 | N30 E35 K36 | N30-Y32 VanDerWaalsContact C-N 3.27Å; N30-Y32 PolarHBondContact O-N 3.46Å; N30-Y32 WeakPolarHBondContact OD1-CA 3.16Å; N30-Y32 VanDerWaalsContact OD1-CB 3.32Å; N30-Y32 WeakPolarHBondContact OD1-CB 3.36Å; N30-Y32 PolarHBondContact OD1-N 3.24Å; Y32-E35 PolarHBondContact O-N 2.88Å; Y32-K36 WeakPolarHBondContact O-CB 3.48Å; Y32-K36 PolarHBondContact O-N 3.35Å |
| 33 | E | 97.4 | Very high | 96.9 | Very high | 92 Ų | 92 | 79.9 Ų | 79.9 | 43% | 0.43 | 37% | 0.37 | S | S | . | . | H | α-helix | trans | -61.9 | -44.7 | 175 | -69.4 | 169.9 | 156.1 | 0 | 0 | 111.6 | F27 G29 N30 E35 K36 L37 | F27-E33 HydrophobicContact CE1-CB 4.25Å; G29-E33 WeakPolarHBondContact CA-OE2 3.47Å; N30-E33 PolarHBondContact N-OE2 2.93Å; N30-E33 PolarHBondContact ND2-OE2 3.45Å; N30-E33 PolarHBondContact O-N 3.43Å; N30-E33 WeakPolarHBondContact OD1-CG 3.45Å; N30-E33 PolarHBondContact OD1-N 3.22Å; E33-E35 VanDerWaalsContact C-N 3.35Å; E33-E35 PolarHBondContact O-N 2.92Å; E33-K36 PolarHBondContact O-N 3.47Å; E33-L37 WeakPolarHBondContact O-CG 3.47Å; E33-L37 PolarHBondContact O-N 3.4Å |
| 34 | Q | 97.8 | Very high | 96.9 | Very high | 13 Ų | 13 | 78.2 Ų | 78.2 | 6% | 0.061 | 36% | 0.364 | C | S | . | . | H | α-helix | trans | -60.5 | -45.5 | 176.6 | -171.9 | 174.2 | 38.1 | 0 | 0 | 111.5 | R23 D24 F27 N30 K36 L37 L38 A119 | R23-Q34 VanDerWaalsContact CD-OE1 3.27Å; D24-Q34 PolarHBondContact O-NE2 2.78Å; D24-Q34 VanDerWaalsContact O-NE2 3.16Å; F27-Q34 HydrophobicContact CD1-CB 3.73Å; F27-Q34 HydrophobicContact CD1-CG 4.13Å; F27-Q34 HydrophobicContact CD2-CG 4.35Å; F27-Q34 HydrophobicContact CE1-CB 3.72Å; F27-Q34 HydrophobicContact CE1-CG 4.42Å; F27-Q34 HydrophobicContact CG-CB 4.22Å; F27-Q34 HydrophobicContact CG-CG 4.1Å; F27-Q34 HydrophobicContact CZ-CB 4.22Å; N30-Q34 PolarHBondContact O-N 3.22Å; Q34-K36 VanDerWaalsContact C-N 3.34Å; Q34-K36 PolarHBondContact O-N 3.26Å; Q34-L37 PolarHBondContact O-N 3.34Å; Q34-L38 HydrophobicContact CG-CD1 4.08Å; Q34-L38 HydrophobicContact CG-CG 4.49Å; Q34-L38 VanDerWaalsContact O-CG 3.24Å; Q34-L38 WeakPolarHBondContact O-CG 3.46Å; Q34-L38 PolarHBondContact O-N 3.02Å; Q34-A119 HydrophobicContact CG-CB 4.28Å |
| 35 | E | 96.9 | Very high | 97.1 | Very high | 57 Ų | 57 | 79.9 Ų | 79.9 | 27% | 0.266 | 37% | 0.37 | S | S | . | . | H | α-helix | trans | -64.6 | -38.9 | 178.7 | -174.7 | 167.8 | 148 | 0 | 0 | 112.5 | R23 R31 Y32 E33 L37 L38 K39 | R23-E35 IonicContact NH2-OE2 3.76Å; R23-E35 PolarHBondContact NH2-OE2 3.4Å; R31-E35 WeakPolarHBondContact O-CB 3.48Å; R31-E35 PolarHBondContact O-N 3.17Å; Y32-E35 PolarHBondContact O-N 2.88Å; E33-E35 VanDerWaalsContact C-N 3.35Å; E33-E35 PolarHBondContact O-N 2.92Å; E35-L37 VanDerWaalsContact C-N 3.35Å; E35-L38 PolarHBondContact O-N 3.46Å; E35-K39 HydrophobicContact CG-CD 4.39Å; E35-K39 WeakPolarHBondContact O-CG 3.38Å; E35-K39 PolarHBondContact O-N 3.45Å; E35-K39 WeakPolarHBondContact OE1-CE 3.37Å; E35-K39 IonicContact OE1-NZ 2.68Å; E35-K39 PolarHBondContact OE1-NZ 2.93Å |
| 36 | K | 97.5 | Very high | 97.2 | Very high | 110 Ų | 110 | 71.9 Ų | 71.9 | 48% | 0.478 | 33% | 0.332 | S | S | . | . | H | α-helix | trans | -59 | -46.8 | 173 | -177.5 | -178.4 | 175.4 | -175.4 | 0 | 111.1 | Y32 E33 Q34 K39 Q40 | Y32-K36 WeakPolarHBondContact O-CB 3.48Å; Y32-K36 PolarHBondContact O-N 3.35Å; E33-K36 PolarHBondContact O-N 3.47Å; Q34-K36 VanDerWaalsContact C-N 3.34Å; Q34-K36 PolarHBondContact O-N 3.26Å; K36-K39 PolarHBondContact O-N 3.24Å; K36-Q40 WeakPolarHBondContact O-CG 3.25Å; K36-Q40 PolarHBondContact O-N 2.66Å |
| 37 | L | 98.1 | Very high | 97.3 | Very high | 70 Ų | 70 | 66.2 Ų | 66.2 | 37% | 0.366 | 31% | 0.307 | S | S | . | . | H | α-helix | trans | -63.4 | -42.9 | 177.4 | -69.8 | 175.3 | 0 | 0 | 0 | 111.9 | F27 E33 Q34 E35 K39 Q40 S41 A119 | F27-L37 HydrophobicContact CE2-CD1 3.59Å; F27-L37 HydrophobicContact CZ-CD1 3.55Å; E33-L37 WeakPolarHBondContact O-CG 3.47Å; E33-L37 PolarHBondContact O-N 3.4Å; Q34-L37 PolarHBondContact O-N 3.34Å; E35-L37 VanDerWaalsContact C-N 3.35Å; L37-K39 VanDerWaalsContact C-N 3.31Å; L37-K39 PolarHBondContact O-N 3.44Å; L37-Q40 CarbonylContact O-C 3.59Å; L37-Q40 PolarHBondContact O-N 3.32Å; L37-Q40 VanDerWaalsContact O-N 3.1Å; L37-S41 VanDerWaalsContact O-CB 3.26Å; L37-S41 WeakPolarHBondContact O-CB 3.32Å; L37-S41 PolarHBondContact O-N 3.06Å; L37-A119 HydrophobicContact CB-CB 3.98Å; L37-A119 HydrophobicContact CD1-CB 4.35Å |
| 38 | L | 98.1 | Very high | 97.4 | Very high | 8 Ų | 8 | 66.6 Ų | 66.6 | 4% | 0.042 | 31% | 0.31 | C | S | . | . | H | α-helix | trans | -58.7 | -41.1 | 177.7 | -70.8 | 167.1 | 0 | 0 | 0 | 112.5 | V19 Q34 E35 Q40 R93 W117 A119 | V19-L38 HydrophobicContact CG1-CB 3.87Å; V19-L38 HydrophobicContact CG1-CD1 3.69Å; V19-L38 HydrophobicContact CG1-CG 4.32Å; V19-L38 HydrophobicContact CG2-CB 3.98Å; Q34-L38 HydrophobicContact CG-CD1 4.08Å; Q34-L38 HydrophobicContact CG-CG 4.49Å; Q34-L38 VanDerWaalsContact O-CG 3.24Å; Q34-L38 WeakPolarHBondContact O-CG 3.46Å; Q34-L38 PolarHBondContact O-N 3.02Å; E35-L38 PolarHBondContact O-N 3.46Å; L38-Q40 VanDerWaalsContact C-N 3.26Å; L38-Q40 PolarHBondContact O-N 3.37Å; L38-R93 PolarHBondContact O-NH1 3Å; L38-W117 HydrophobicContact CB-CB 4.38Å; L38-W117 VanDerWaalsContact CD2-C 3.42Å; L38-W117 HydrophobicContact CD2-CB 3.85Å; L38-W117 WeakPolarHBondContact CD2-O 3.44Å; L38-A119 HydrophobicContact CD2-CB 4.28Å; L38-A119 HydrophobicContact CG-CB 4.37Å |
| 39 | K | 97.1 | Very high | 97.6 | Very high | 115 Ų | 115 | 58.5 Ų | 58.5 | 50% | 0.5 | 28% | 0.275 | S | S | . | . | H | α-helix | trans | -69.3 | -21.1 | 178 | -71.6 | 176.4 | -175.9 | 169.3 | 0 | 113.7 | V19 E35 K36 L37 | V19-K39 HydrophobicContact CG2-CG 3.9Å; E35-K39 HydrophobicContact CG-CD 4.39Å; E35-K39 WeakPolarHBondContact O-CG 3.38Å; E35-K39 PolarHBondContact O-N 3.45Å; E35-K39 WeakPolarHBondContact OE1-CE 3.37Å; E35-K39 IonicContact OE1-NZ 2.68Å; E35-K39 PolarHBondContact OE1-NZ 2.93Å; K36-K39 PolarHBondContact O-N 3.24Å; L37-K39 VanDerWaalsContact C-N 3.31Å; L37-K39 PolarHBondContact O-N 3.44Å |
| 40 | Q | 97.3 | Very high | 97.8 | Very high | 132 Ų | 132 | 56.9 Ų | 56.9 | 62% | 0.617 | 26% | 0.257 | S | S | * | . | H | α-helix | trans | -110.9 | -1.5 | -175.9 | -64.1 | -178 | -33.8 | 0 | 0 | 113.1 | K36 L37 L38 | K36-Q40 WeakPolarHBondContact O-CG 3.25Å; K36-Q40 PolarHBondContact O-N 2.66Å; L37-Q40 CarbonylContact O-C 3.59Å; L37-Q40 PolarHBondContact O-N 3.32Å; L37-Q40 VanDerWaalsContact O-N 3.1Å; L38-Q40 VanDerWaalsContact C-N 3.26Å; L38-Q40 PolarHBondContact O-N 3.37Å |
| 41 | S | 97.9 | Very high | 97.8 | Very high | 9 Ų | 9 | 55.6 Ų | 55.6 | 6% | 0.063 | 25% | 0.248 | C | C | . | . | trans | -77.7 | 142.7 | -170.2 | -176.7 | 0 | 0 | 0 | 0 | 113.3 | L37 T43 R93 W117 D118 | L37-S41 VanDerWaalsContact O-CB 3.26Å; L37-S41 WeakPolarHBondContact O-CB 3.32Å; L37-S41 PolarHBondContact O-N 3.06Å; S41-T43 PolarHBondContact OG-N 3.34Å; S41-T43 PolarHBondContact OG-O 2.96Å; S41-R93 WeakPolarHBondContact O-CD 3.26Å; S41-R93 PolarHBondContact O-NH1 2.73Å; S41-W117 VanDerWaalsContact O-CZ3 3.3Å; S41-W117 WeakPolarHBondContact O-CZ3 3.39Å; S41-D118 WeakPolarHBondContact CB-O 3.21Å; S41-D118 PolarHBondContact OG-O 3.16Å | ||
| 42 | N | 98.4 | Very high | 98 | Very high | 41 Ų | 41 | 55.3 Ų | 55.3 | 22% | 0.219 | 25% | 0.248 | C | C | . | . | trans | -100.6 | 11.3 | 165.8 | 58.1 | -2.6 | 0 | 0 | 0 | 112.2 | Y90 | N42-Y90 VanDerWaalsContact CG-O 3.3Å; N42-Y90 PolarHBondContact ND2-O 3.35Å; N42-Y90 PolarHBondContact O-N 3.31Å | ||
| 43 | T | 98.7 | Very high | 98.1 | Very high | 2 Ų | 2 | 47.2 Ų | 47.2 | 1% | 0.012 | 22% | 0.217 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -106.5 | 130.8 | 179.4 | -51 | 0 | 0 | 0 | 0 | 110.5 | S41 F87 V88 E89 D118 | S41-T43 PolarHBondContact OG-N 3.34Å; S41-T43 PolarHBondContact OG-O 2.96Å; T43-F87 HydrophobicContact CG2-CB 4.26Å; T43-F87 HydrophobicContact CG2-CD1 4.49Å; T43-V88 CarbonylContact C-O 3.56Å; T43-V88 WeakPolarHBondContact CA-O 3.22Å; T43-E89 HydrophobicContact CG2-CB 4.49Å; T43-D118 HydrophobicContact CG2-CB 4.04Å; T43-D118 WeakPolarHBondContact O-CB 3.38Å; T43-D118 PolarHBondContact O-N 3.22Å |
| 44 | L | 98.8 | Very high | 98.1 | Very high | 0 Ų | 0 | 45.7 Ų | 45.7 | 0% | 0 | 21% | 0.214 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -110 | 136.9 | 174.2 | -59.1 | -175.6 | 0 | 0 | 0 | 110.4 | F62 F87 V88 Y90 A96 A99 M100 D116 W117 | L44-F62 HydrophobicContact CD1-CE1 4.38Å; L44-F87 CarbonylContact O-C 3.56Å; L44-F87 VanDerWaalsContact O-CA 3.23Å; L44-F87 WeakPolarHBondContact O-CA 3.47Å; L44-V88 PolarHBondContact N-O 2.87Å; L44-V88 PolarHBondContact O-N 2.85Å; L44-Y90 HydrophobicContact CD1-CE2 4.16Å; L44-A96 HydrophobicContact CD2-CB 4.41Å; L44-A96 HydrophobicContact CG-CB 4.31Å; L44-A99 HydrophobicContact CD1-CB 3.72Å; L44-M100 HydrophobicContact CD1-CG 4.15Å; L44-M100 HydrophobicContact CD1-SD 4.31Å; L44-M100 HydrophobicContact CD2-CG 3.71Å; L44-M100 HydrophobicContact CD2-SD 3.67Å; L44-D116 CarbonylContact C-O 3.46Å; L44-D116 WeakPolarHBondContact CA-O 3.23Å; L44-W117 HydrophobicContact CD2-CD2 3.97Å; L44-W117 HydrophobicContact CD2-CE3 3.29Å; L44-W117 HydrophobicContact CD2-CH2 3.97Å; L44-W117 HydrophobicContact CD2-CZ3 3.29Å; L44-W117 HydrophobicContact CG-CZ3 4.41Å |
| 45 | Y | 98.8 | Very high | 98.1 | Very high | 48 Ų | 48 | 49.3 Ų | 49.3 | 19% | 0.188 | 23% | 0.231 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -79.8 | 133.2 | 157.6 | 167 | -91.7 | 0 | 0 | 0 | 108.5 | F85 F87 T115 D116 Q135 | Y45-F85 AromaticContact CD2-CD2 3.93Å; Y45-F85 HydrophobicContact CD2-CD2 3.93Å; Y45-F85 HydrophobicContact CE2-CB 3.7Å; Y45-F85 AromaticContact CE2-CD2 3.45Å; Y45-F85 HydrophobicContact CE2-CD2 3.45Å; Y45-F85 VanDerWaalsContact CE2-CD2 3.45Å; Y45-F85 HydrophobicContact CE2-CE2 4.26Å; Y45-F85 AromaticContact CE2-CG 3.78Å; Y45-F85 HydrophobicContact CE2-CG 3.78Å; Y45-F87 HydrophobicContact CD2-CE1 4.03Å; Y45-F87 HydrophobicContact CD2-CZ 4.44Å; Y45-T115 CarbonylContact O-C 3.49Å; Y45-T115 VanDerWaalsContact O-CA 3.24Å; Y45-T115 WeakPolarHBondContact O-CA 3.16Å; Y45-D116 HydrophobicContact CD1-CB 4.24Å; Y45-D116 PolarHBondContact N-O 2.71Å; Y45-D116 PolarHBondContact O-N 3.39Å; Y45-Q135 PolarHBondContact OH-NE2 3.09Å |
| 46 | V | 98.8 | Very high | 98.2 | Very high | 0 Ų | 0 | 53.1 Ų | 53.1 | 0% | 0 | 25% | 0.249 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -117.8 | 112.2 | 175.3 | -170 | 0 | 0 | 0 | 0 | 108.8 | L49 F62 F85 C86 V88 I113 T115 | V46-L49 HydrophobicContact CG1-CD1 4.5Å; V46-L49 HydrophobicContact CG1-CD2 3.88Å; V46-L49 HydrophobicContact CG1-CG 4.31Å; V46-F62 HydrophobicContact CB-CZ 4.21Å; V46-F62 HydrophobicContact CG1-CE2 4.16Å; V46-F62 HydrophobicContact CG1-CZ 3.75Å; V46-F62 HydrophobicContact CG2-CE1 3.69Å; V46-F62 HydrophobicContact CG2-CE2 4.18Å; V46-F62 HydrophobicContact CG2-CZ 3.37Å; V46-F85 CarbonylContact O-C 3.58Å; V46-F85 WeakPolarHBondContact O-CA 3.29Å; V46-F85 VanDerWaalsContact O-CB 3.29Å; V46-F85 WeakPolarHBondContact O-CB 3.43Å; V46-C86 PolarHBondContact N-O 2.76Å; V46-C86 PolarHBondContact O-N 2.96Å; V46-V88 HydrophobicContact CG2-CB 4.5Å; V46-V88 HydrophobicContact CG2-CG2 3.8Å; V46-I113 HydrophobicContact CG1-CB 4.4Å; V46-I113 HydrophobicContact CG1-CD1 4.28Å; V46-T115 HydrophobicContact CG2-CG2 4.34Å |
| 47 | G | 98.5 | Very high | 98.3 | Very high | 3 Ų | 3 | 50.5 Ų | 50.5 | 3% | 0.031 | 24% | 0.239 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -104.6 | 171.2 | 179.6 | 0 | 0 | 0 | 0 | 0 | 113 | L49 R114 | G47-L49 VanDerWaalsContact C-N 3.31Å; G47-L49 PolarHBondContact O-N 3.19Å; G47-R114 PolarHBondContact N-O 3.33Å; G47-R114 PolarHBondContact O-N 3.05Å; G47-R114 VanDerWaalsContact O-N 3.12Å |
| 48 | N | 98.2 | Very high | 98.3 | Very high | 43 Ų | 43 | 47.2 Ų | 47.2 | 23% | 0.23 | 22% | 0.221 | C | C | . | . | S | Bend | trans | 65.3 | 20.7 | 178.3 | -154.2 | 38.2 | 0 | 0 | 0 | 116.8 | R111 I112 R137 | N48-R111 WeakPolarHBondContact O-CD 3.47Å; N48-R111 PolarHBondContact O-NE 3.04Å; N48-R111 PolarHBondContact OD1-NH2 3.17Å; N48-I112 WeakPolarHBondContact CB-O 3.25Å; N48-I112 PolarHBondContact ND2-O 2.74Å; N48-R137 PolarHBondContact OD1-NH1 3.07Å |
| 49 | L | 98.6 | Very high | 98.3 | Very high | 5 Ų | 5 | 51 Ų | 51 | 3% | 0.026 | 24% | 0.239 | C | C | . | . | trans | -64.4 | 161.6 | 173 | -56.3 | -178.4 | 0 | 0 | 0 | 113.7 | V46 G47 V58 G84 C86 L108 I113 R148 | V46-L49 HydrophobicContact CG1-CD1 4.5Å; V46-L49 HydrophobicContact CG1-CD2 3.88Å; V46-L49 HydrophobicContact CG1-CG 4.31Å; G47-L49 VanDerWaalsContact C-N 3.31Å; G47-L49 PolarHBondContact O-N 3.19Å; L49-V58 HydrophobicContact CD1-CG2 4.25Å; L49-G84 PolarHBondContact N-O 2.79Å; L49-C86 HydrophobicContact CD1-CB 4.17Å; L49-L108 HydrophobicContact CD2-CD2 3.93Å; L49-I113 HydrophobicContact CD2-CB 4.47Å; L49-I113 HydrophobicContact CD2-CG2 3.65Å; L49-R148 PolarHBondContact O-NE 3.39Å; L49-R148 PolarHBondContact O-NH2 3.31Å | ||
| 50 | S | 98.4 | Very high | 98.4 | Very high | 9 Ų | 9 | 51.8 Ų | 51.8 | 6% | 0.063 | 24% | 0.244 | C | C | . | . | trans | -70.3 | 154.6 | 165.2 | -178.2 | 0 | 0 | 0 | 0 | 109.3 | Y52 T53 | S50-Y52 PolarHBondContact O-N 3Å; S50-Y52 WeakPolarHBondContact OG-CD2 3.36Å; S50-Y52 PolarHBondContact OG-N 3.39Å; S50-Y52 VanDerWaalsContact OG-N 3.17Å; S50-T53 VanDerWaalsContact CB-OG1 3.22Å; S50-T53 WeakPolarHBondContact CB-OG1 3.42Å; S50-T53 PolarHBondContact N-OG1 3.05Å; S50-T53 PolarHBondContact O-N 2.84Å | ||
| 51 | F | 98 | Very high | 98.4 | Very high | 57 Ų | 57 | 46.8 Ų | 46.8 | 25% | 0.25 | 22% | 0.221 | C | C | . | . | T | Hydrogen-bonded Turn | trans | -66.6 | -15.7 | 166.3 | -73.3 | 2.2 | 0 | 0 | 0 | 112.1 | C83 A147 R148 | F51-C83 WeakPolarHBondContact CE1-O 3.46Å; F51-A147 WeakPolarHBondContact CB-O 3.32Å; F51-A147 WeakPolarHBondContact CG-O 3.47Å; F51-A147 PolarHBondContact N-O 3.47Å; F51-R148 VanDerWaalsContact CE1-CD 3.44Å; F51-R148 VanDerWaalsContact CE2-O 3.23Å; F51-R148 WeakPolarHBondContact CE2-O 3.42Å; F51-R148 HydrophobicContact CZ-CB 4.38Å |
| 52 | Y | 97.6 | Very high | 98.5 | Very high | 167 Ų | 167 | 46.4 Ų | 46.4 | 66% | 0.655 | 22% | 0.218 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -98.4 | -6.2 | 178.4 | -50.8 | -69.6 | 0 | 0 | 0 | 113.3 | S50 T54 | S50-Y52 PolarHBondContact O-N 3Å; S50-Y52 WeakPolarHBondContact OG-CD2 3.36Å; S50-Y52 PolarHBondContact OG-N 3.39Å; S50-Y52 VanDerWaalsContact OG-N 3.17Å; Y52-T54 PolarHBondContact O-N 3.32Å |
| 53 | T | 98.4 | Very high | 98.5 | Very high | 11 Ų | 11 | 46.6 Ų | 46.6 | 7% | 0.067 | 22% | 0.223 | C | C | . | . | trans | -64.5 | 126.1 | 177 | -58.6 | 0 | 0 | 0 | 0 | 109.5 | S50 Q57 V58 L108 D109 | S50-T53 VanDerWaalsContact CB-OG1 3.22Å; S50-T53 WeakPolarHBondContact CB-OG1 3.42Å; S50-T53 PolarHBondContact N-OG1 3.05Å; S50-T53 PolarHBondContact O-N 2.84Å; T53-Q57 HydrophobicContact CG2-CB 4.41Å; T53-V58 HydrophobicContact CG2-CG2 3.87Å; T53-L108 HydrophobicContact CG2-CD2 3.75Å; T53-L108 HydrophobicContact CG2-CG 4.07Å; T53-D109 VanDerWaalsContact CA-OD2 3.26Å; T53-D109 WeakPolarHBondContact CA-OD2 3.43Å; T53-D109 VanDerWaalsContact CB-OD2 3.24Å; T53-D109 WeakPolarHBondContact CB-OD2 3.37Å; T53-D109 WeakPolarHBondContact CG2-OD2 3.24Å; T53-D109 PolarHBondContact OG1-OD2 2.92Å | ||
| 54 | T | 98.3 | Very high | 98.5 | Very high | 59 Ų | 59 | 53.8 Ų | 53.8 | 36% | 0.362 | 25% | 0.254 | S | S | . | . | trans | -88.6 | 162.3 | -178.2 | 61.4 | 0 | 0 | 0 | 0 | 112.3 | Y52 E56 Q57 V58 | Y52-T54 PolarHBondContact O-N 3.32Å; T54-E56 VanDerWaalsContact C-N 3.27Å; T54-E56 WeakPolarHBondContact CB-OE2 3.39Å; T54-E56 PolarHBondContact O-N 3.33Å; T54-Q57 PolarHBondContact O-N 3.44Å; T54-Q57 WeakPolarHBondContact OG1-CG 3.44Å; T54-Q57 PolarHBondContact OG1-N 3.23Å; T54-Q57 PolarHBondContact OG1-OE1 3.18Å; T54-V58 WeakPolarHBondContact O-CG2 3.39Å; T54-V58 PolarHBondContact O-N 2.72Å | ||
| 55 | E | 98.3 | Very high | 98.4 | Very high | 90 Ų | 90 | 54.5 Ų | 54.5 | 42% | 0.421 | 26% | 0.259 | S | S | . | . | H | α-helix | trans | -63.5 | -37.3 | 175.5 | -176.4 | 171.5 | 169 | 0 | 0 | 111.3 | Q57 V58 H59 I71 I73 | E55-Q57 PolarHBondContact O-N 3.47Å; E55-V58 PolarHBondContact O-N 2.91Å; E55-H59 WeakPolarHBondContact O-CB 3.25Å; E55-H59 PolarHBondContact O-N 2.93Å; E55-I71 HydrophobicContact CG-CB 3.99Å; E55-I71 HydrophobicContact CG-CD1 4.14Å; E55-I71 HydrophobicContact CG-CG2 3.93Å; E55-I73 HydrophobicContact CB-CD1 3.97Å; E55-I73 HydrophobicContact CB-CG1 4.09Å; E55-I73 HydrophobicContact CG-CD1 4.3Å; E55-I73 HydrophobicContact CG-CG1 4.44Å |
| 56 | E | 98.6 | Very high | 98.4 | Very high | 136 Ų | 136 | 53 Ų | 53 | 64% | 0.636 | 26% | 0.258 | S | S | * | . | H | α-helix | trans | -62.2 | -42.9 | 179 | -64.3 | 73.1 | -162.5 | 0 | 0 | 111.6 | T54 H59 E60 | T54-E56 VanDerWaalsContact C-N 3.27Å; T54-E56 WeakPolarHBondContact CB-OE2 3.39Å; T54-E56 PolarHBondContact O-N 3.33Å; E56-H59 WeakPolarHBondContact O-CB 3.45Å; E56-H59 PolarHBondContact O-N 3.24Å; E56-E60 WeakPolarHBondContact O-CB 3.37Å; E56-E60 PolarHBondContact O-N 2.92Å |
| 57 | Q | 98.6 | Very high | 98.4 | Very high | 56 Ų | 56 | 58.8 Ų | 58.8 | 26% | 0.262 | 29% | 0.289 | S | S | . | . | H | α-helix | trans | -66.8 | -38.9 | 176.3 | -71.9 | 170.9 | -62.6 | 0 | 0 | 112.3 | T53 T54 E55 H59 L61 L108 D109 | T53-Q57 HydrophobicContact CG2-CB 4.41Å; T54-Q57 PolarHBondContact O-N 3.44Å; T54-Q57 WeakPolarHBondContact OG1-CG 3.44Å; T54-Q57 PolarHBondContact OG1-N 3.23Å; T54-Q57 PolarHBondContact OG1-OE1 3.18Å; E55-Q57 PolarHBondContact O-N 3.47Å; Q57-H59 VanDerWaalsContact C-N 3.34Å; Q57-L61 PolarHBondContact O-N 3.47Å; Q57-L108 HydrophobicContact CB-CD1 4.29Å; Q57-D109 PolarHBondContact NE2-OD1 3.32Å |
| 58 | V | 98.7 | Very high | 98.4 | Very high | 0 Ų | 0 | 59.6 Ų | 59.6 | 0% | 0 | 29% | 0.293 | C | S | . | . | H | α-helix | trans | -62.9 | -46.2 | 172.8 | 175.3 | 0 | 0 | 0 | 0 | 109.6 | L49 T53 T54 E55 L61 F62 I71 V88 L108 | L49-V58 HydrophobicContact CD1-CG2 4.25Å; T53-V58 HydrophobicContact CG2-CG2 3.87Å; T54-V58 WeakPolarHBondContact O-CG2 3.39Å; T54-V58 PolarHBondContact O-N 2.72Å; E55-V58 PolarHBondContact O-N 2.91Å; V58-L61 PolarHBondContact O-N 2.92Å; V58-F62 HydrophobicContact CG1-CD2 3.83Å; V58-F62 HydrophobicContact CG1-CE2 4.17Å; V58-F62 HydrophobicContact CG1-CG 4.47Å; V58-F62 WeakPolarHBondContact O-CB 3.44Å; V58-F62 VanDerWaalsContact O-CD2 3.25Å; V58-F62 WeakPolarHBondContact O-CD2 3.36Å; V58-F62 PolarHBondContact O-N 2.68Å; V58-I71 HydrophobicContact CB-CD1 4.31Å; V58-I71 HydrophobicContact CG1-CD1 4Å; V58-I71 HydrophobicContact CG1-CG2 4.2Å; V58-V88 HydrophobicContact CG1-CG2 3.78Å; V58-L108 HydrophobicContact CG2-CD2 4.12Å |
| 59 | H | 98.8 | Very high | 98.4 | Very high | 88 Ų | 88 | 62.2 Ų | 62.2 | 41% | 0.407 | 30% | 0.303 | S | S | . | . | H | α-helix | trans | -58 | -52.7 | 178.3 | -174.1 | -82.7 | 0 | 0 | 0 | 111.1 | E55 E56 Q57 L61 F62 S63 I71 | E55-H59 WeakPolarHBondContact O-CB 3.25Å; E55-H59 PolarHBondContact O-N 2.93Å; E56-H59 WeakPolarHBondContact O-CB 3.45Å; E56-H59 PolarHBondContact O-N 3.24Å; Q57-H59 VanDerWaalsContact C-N 3.34Å; H59-L61 VanDerWaalsContact C-N 3.3Å; H59-L61 PolarHBondContact O-N 2.92Å; H59-F62 PolarHBondContact O-N 2.74Å; H59-S63 PolarHBondContact CE1-OG 3.15Å; H59-S63 PolarHBondContact ND1-OG 3.09Å; H59-S63 VanDerWaalsContact O-CB 3.26Å; H59-S63 WeakPolarHBondContact O-CB 3.16Å; H59-S63 PolarHBondContact O-N 2.92Å; H59-S63 PolarHBondContact O-OG 2.82Å; H59-I71 HydrophobicContact CB-CD1 3.57Å |
| 60 | E | 98.6 | Very high | 98.4 | Very high | 132 Ų | 132 | 67 Ų | 67 | 62% | 0.617 | 32% | 0.32 | S | S | * | . | H | α-helix | trans | -55.1 | -43.5 | -179.6 | -173.1 | -175 | 168.3 | 0 | 0 | 112.9 | E56 | E56-E60 WeakPolarHBondContact O-CB 3.37Å; E56-E60 PolarHBondContact O-N 2.92Å |
| 61 | L | 98.6 | Very high | 98.4 | Very high | 27 Ų | 27 | 67.3 Ų | 67.3 | 14% | 0.141 | 32% | 0.322 | C | S | . | . | H | α-helix | trans | -69.4 | -48.6 | 178.8 | 179.3 | 60.7 | 0 | 0 | 0 | 111.8 | Q57 V58 H59 K64 V103 L108 I113 | Q57-L61 PolarHBondContact O-N 3.47Å; V58-L61 PolarHBondContact O-N 2.92Å; H59-L61 VanDerWaalsContact C-N 3.3Å; H59-L61 PolarHBondContact O-N 2.92Å; L61-K64 HydrophobicContact CD1-CD 4.4Å; L61-K64 WeakPolarHBondContact O-CB 3.35Å; L61-K64 WeakPolarHBondContact O-CG 3.44Å; L61-K64 PolarHBondContact O-N 2.64Å; L61-V103 HydrophobicContact CD2-CG1 3.97Å; L61-V103 HydrophobicContact CG-CG1 4.04Å; L61-L108 HydrophobicContact CD2-CB 4.04Å; L61-L108 HydrophobicContact CD2-CD1 4.21Å; L61-L108 HydrophobicContact CD2-CD2 4.09Å; L61-L108 HydrophobicContact CD2-CG 4.35Å; L61-I113 HydrophobicContact CD2-CD1 3.77Å |
| 62 | F | 98.7 | Very high | 98.4 | Very high | 0 Ų | 0 | 65.9 Ų | 65.9 | 0% | 0 | 32% | 0.316 | C | S | . | . | H | α-helix | trans | -74.7 | -28.9 | -173.7 | -80.8 | -105.9 | 0 | 0 | 0 | 112.3 | L44 V46 V58 H59 K64 C65 V68 V88 Y90 A99 V103 I113 T115 | L44-F62 HydrophobicContact CD1-CE1 4.38Å; V46-F62 HydrophobicContact CB-CZ 4.21Å; V46-F62 HydrophobicContact CG1-CE2 4.16Å; V46-F62 HydrophobicContact CG1-CZ 3.75Å; V46-F62 HydrophobicContact CG2-CE1 3.69Å; V46-F62 HydrophobicContact CG2-CE2 4.18Å; V46-F62 HydrophobicContact CG2-CZ 3.37Å; V58-F62 HydrophobicContact CG1-CD2 3.83Å; V58-F62 HydrophobicContact CG1-CE2 4.17Å; V58-F62 HydrophobicContact CG1-CG 4.47Å; V58-F62 WeakPolarHBondContact O-CB 3.44Å; V58-F62 VanDerWaalsContact O-CD2 3.25Å; V58-F62 WeakPolarHBondContact O-CD2 3.36Å; V58-F62 PolarHBondContact O-N 2.68Å; H59-F62 PolarHBondContact O-N 2.74Å; F62-K64 PolarHBondContact O-N 3Å; F62-C65 PolarHBondContact O-N 3.36Å; F62-V68 HydrophobicContact CB-CG2 4.1Å; F62-V88 HydrophobicContact CB-CG1 4.15Å; F62-V88 HydrophobicContact CD1-CB 3.98Å; F62-V88 HydrophobicContact CD1-CG1 3.79Å; F62-V88 HydrophobicContact CD1-CG2 3.8Å; F62-V88 HydrophobicContact CD2-CG2 4.41Å; F62-V88 HydrophobicContact CE1-CB 4.33Å; F62-V88 HydrophobicContact CE1-CG2 4.03Å; F62-V88 HydrophobicContact CG-CG1 4.17Å; F62-V88 HydrophobicContact CG-CG2 4.04Å; F62-V88 HydrophobicContact CZ-CG2 4.43Å; F62-Y90 WeakPolarHBondContact CB-OH 3.15Å; F62-Y90 HydrophobicContact CD1-CE2 4.22Å; F62-Y90 VanDerWaalsContact CD1-OH 3.29Å; F62-Y90 WeakPolarHBondContact CD1-OH 3.35Å; F62-Y90 PolarHBondContact O-OH 2.92Å; F62-A99 HydrophobicContact CD1-CB 4.32Å; F62-A99 HydrophobicContact CE1-CB 4.43Å; F62-V103 HydrophobicContact CD2-CG1 4.4Å; F62-V103 HydrophobicContact CE1-CG1 4.21Å; F62-V103 HydrophobicContact CE2-CG1 3.93Å; F62-V103 HydrophobicContact CZ-CG1 3.8Å; F62-I113 HydrophobicContact CE2-CD1 4Å; F62-I113 HydrophobicContact CZ-CD1 4.14Å; F62-T115 HydrophobicContact CE1-CG2 4.05Å; F62-T115 HydrophobicContact CZ-CG2 3.92Å |
| 63 | S | 98.6 | Very high | 98.5 | Very high | 46 Ų | 46 | 59.6 Ų | 59.6 | 32% | 0.322 | 29% | 0.294 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -61.5 | -15.6 | 172.8 | -66.8 | 0 | 0 | 0 | 0 | 114 | H59 C65 G66 | H59-S63 PolarHBondContact CE1-OG 3.15Å; H59-S63 PolarHBondContact ND1-OG 3.09Å; H59-S63 VanDerWaalsContact O-CB 3.26Å; H59-S63 WeakPolarHBondContact O-CB 3.16Å; H59-S63 PolarHBondContact O-N 2.92Å; H59-S63 PolarHBondContact O-OG 2.82Å; S63-C65 PolarHBondContact O-N 2.92Å; S63-G66 WeakPolarHBondContact CA-O 3.09Å |
| 64 | K | 98.2 | Very high | 98.5 | Very high | 153 Ų | 153 | 59.1 Ų | 59.1 | 67% | 0.665 | 29% | 0.29 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -67 | -18.9 | 173.2 | -62.3 | 178.1 | -171.1 | -70.1 | 0 | 113.1 | L61 F62 | L61-K64 HydrophobicContact CD1-CD 4.4Å; L61-K64 WeakPolarHBondContact O-CB 3.35Å; L61-K64 WeakPolarHBondContact O-CG 3.44Å; L61-K64 PolarHBondContact O-N 2.64Å; F62-K64 PolarHBondContact O-N 3Å |
| 65 | C | 98.3 | Very high | 98.5 | Very high | 14 Ų | 14 | 58.4 Ų | 58.4 | 10% | 0.095 | 28% | 0.284 | C | S | . | . | S | Bend | trans | -102.6 | -11.7 | -177.2 | -66.8 | 0 | 0 | 0 | 0 | 114 | F62 S63 N98 A99 V103 | F62-C65 PolarHBondContact O-N 3.36Å; S63-C65 PolarHBondContact O-N 2.92Å; C65-N98 HydrophobicContact CB-CB 3.96Å; C65-A99 HydrophobicContact CB-CB 3.96Å; C65-V103 WeakPolarHBondContact SG-CG2 3.43Å |
| 66 | G | 98.1 | Very high | 98.5 | Very high | 17 Ų | 17 | 54.8 Ų | 54.8 | 18% | 0.175 | 27% | 0.268 | C | S | . | . | S | Bend | trans | 150 | -171.8 | 177 | 0 | 0 | 0 | 0 | 0 | 112.4 | S63 V68 | S63-G66 WeakPolarHBondContact CA-O 3.09Å; G66-V68 PolarHBondContact O-N 2.77Å |
| 67 | D | 98.4 | Very high | 98.5 | Very high | 121 Ų | 121 | 54.5 Ų | 54.5 | 65% | 0.647 | 26% | 0.264 | S | S | * | . | trans | -77.4 | 116 | -173.1 | -66.6 | -36.8 | 0 | 0 | 0 | 111.6 | Y90 Y91 | D67-Y90 WeakPolarHBondContact O-CD1 3.42Å; D67-Y91 HydrophobicContact CB-CD2 3.71Å; D67-Y91 HydrophobicContact CB-CE2 4.3Å; D67-Y91 WeakPolarHBondContact O-CD2 3.2Å; D67-Y91 PolarHBondContact O-N 2.91Å | ||
| 68 | V | 98.7 | Very high | 98.4 | Very high | 20 Ų | 20 | 57.1 Ų | 57.1 | 12% | 0.121 | 28% | 0.284 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -79.1 | 121.6 | 177 | 178.1 | 0 | 0 | 0 | 0 | 108.9 | F62 G66 I71 V88 Y90 | F62-V68 HydrophobicContact CB-CG2 4.1Å; G66-V68 PolarHBondContact O-N 2.77Å; V68-I71 HydrophobicContact CG1-CD1 4.19Å; V68-I71 HydrophobicContact CG1-CG1 3.72Å; V68-V88 HydrophobicContact CG1-CG1 4Å; V68-V88 HydrophobicContact CG2-CG1 4.19Å; V68-Y90 HydrophobicContact CG2-CD1 4.29Å; V68-Y90 HydrophobicContact CG2-CE1 3.83Å |
| 69 | K | 98.4 | Very high | 98.3 | Very high | 99 Ų | 99 | 63.9 Ų | 63.9 | 43% | 0.43 | 31% | 0.313 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -80.5 | -41.9 | 178.2 | 177.4 | 177.5 | 169.5 | -162.5 | 0 | 112.1 | E89 Y91 | K69-E89 WeakPolarHBondContact CA-O 3.24Å; K69-E89 HydrophobicContact CB-CG 4.48Å; K69-E89 WeakPolarHBondContact CB-O 3.29Å; K69-E89 HydrophobicContact CD-CG 4.28Å; K69-E89 WeakPolarHBondContact CD-OE1 3.47Å; K69-E89 WeakPolarHBondContact CE-OE1 3.29Å; K69-E89 PolarHBondContact N-O 3.33Å; K69-E89 IonicContact NZ-OE1 3.51Å; K69-E89 PolarHBondContact NZ-OE1 3.01Å; K69-Y91 HydrophobicContact CB-CD1 4.11Å; K69-Y91 HydrophobicContact CB-CD2 3.86Å; K69-Y91 HydrophobicContact CB-CE1 4.03Å; K69-Y91 HydrophobicContact CB-CE2 3.77Å; K69-Y91 HydrophobicContact CB-CG 4.04Å; K69-Y91 HydrophobicContact CD-CD1 4.05Å; K69-Y91 HydrophobicContact CD-CE1 4.02Å; K69-Y91 HydrophobicContact CG-CD1 4.15Å; K69-Y91 HydrophobicContact CG-CE1 3.77Å; K69-Y91 HydrophobicContact CG-CE2 4.31Å |
| 70 | R | 98.1 | Very high | 98.2 | Very high | 104 Ų | 104 | 64.6 Ų | 64.6 | 39% | 0.392 | 32% | 0.315 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -162.4 | 152.8 | 174.6 | 59.8 | 174.1 | -179.1 | -179 | -4.9 | 111.7 | I72 E89 | R70-I72 HydrophobicContact CG-CD1 3.95Å; R70-E89 HydrophobicContact CG-CB 3.79Å; R70-E89 IonicContact CZ-OE2 3.98Å; R70-E89 PolarHBondContact N-O 2.57Å; R70-E89 IonicContact NE-OE2 3.61Å; R70-E89 PolarHBondContact NE-OE2 2.91Å; R70-E89 IonicContact NH2-OE2 2.65Å; R70-E89 PolarHBondContact NH2-OE2 3.1Å; R70-E89 PolarHBondContact O-N 3.02Å |
| 71 | I | 98.8 | Very high | 98.2 | Very high | 17 Ų | 17 | 62.1 Ų | 62.1 | 9% | 0.087 | 31% | 0.309 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -115.5 | 140.5 | 169.6 | -59.8 | 169.6 | 0 | 0 | 0 | 108 | E55 V58 H59 V68 I73 C86 F87 V88 | E55-I71 HydrophobicContact CG-CB 3.99Å; E55-I71 HydrophobicContact CG-CD1 4.14Å; E55-I71 HydrophobicContact CG-CG2 3.93Å; V58-I71 HydrophobicContact CB-CD1 4.31Å; V58-I71 HydrophobicContact CG1-CD1 4Å; V58-I71 HydrophobicContact CG1-CG2 4.2Å; H59-I71 HydrophobicContact CB-CD1 3.57Å; V68-I71 HydrophobicContact CG1-CD1 4.19Å; V68-I71 HydrophobicContact CG1-CG1 3.72Å; I71-I73 HydrophobicContact CG2-CD1 3.88Å; I71-C86 HydrophobicContact CG2-CB 4.45Å; I71-F87 CarbonylContact C-O 3.55Å; I71-F87 WeakPolarHBondContact CA-O 3.26Å; I71-V88 HydrophobicContact CG1-CG2 4.44Å |
| 72 | I | 98.7 | Very high | 98.2 | Very high | 26 Ų | 26 | 62.1 Ų | 62.1 | 13% | 0.133 | 31% | 0.313 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -125.3 | 107 | 173.8 | -54 | 90.7 | 0 | 0 | 0 | 108.5 | R70 G74 C86 F87 F121 Q126 | R70-I72 HydrophobicContact CG-CD1 3.95Å; I72-G74 PolarHBondContact O-N 3.37Å; I72-C86 CarbonylContact O-C 3.42Å; I72-C86 WeakPolarHBondContact O-CA 3.32Å; I72-C86 VanDerWaalsContact O-CB 3.26Å; I72-C86 WeakPolarHBondContact O-CB 3.32Å; I72-F87 HydrophobicContact CB-CB 4.29Å; I72-F87 HydrophobicContact CB-CD2 4.29Å; I72-F87 HydrophobicContact CD1-CB 4.09Å; I72-F87 PolarHBondContact N-O 3.47Å; I72-F87 PolarHBondContact O-N 2.56Å; I72-F121 HydrophobicContact CB-CD2 4.37Å; I72-F121 HydrophobicContact CB-CE2 4.23Å; I72-F121 HydrophobicContact CD1-CB 4.37Å; I72-F121 HydrophobicContact CD1-CD2 4.3Å; I72-F121 HydrophobicContact CD1-CG 4.13Å; I72-F121 HydrophobicContact CG1-CD1 4.43Å; I72-F121 HydrophobicContact CG1-CD2 4.21Å; I72-F121 HydrophobicContact CG1-CE1 4.48Å; I72-F121 HydrophobicContact CG1-CE2 4.27Å; I72-F121 HydrophobicContact CG1-CG 4.29Å; I72-F121 HydrophobicContact CG1-CZ 4.41Å; I72-F121 HydrophobicContact CG2-CD2 4.27Å; I72-F121 HydrophobicContact CG2-CE2 3.65Å; I72-F121 HydrophobicContact CG2-CZ 3.88Å; I72-Q126 HydrophobicContact CG2-CB 3.75Å |
| 73 | I | 98.6 | Very high | 98.1 | Very high | 36 Ų | 36 | 62.2 Ų | 62.2 | 19% | 0.185 | 31% | 0.314 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -68.6 | 130.7 | 177.5 | -57 | -56.8 | 0 | 0 | 0 | 110.3 | E55 I71 L75 A82 C86 | E55-I73 HydrophobicContact CB-CD1 3.97Å; E55-I73 HydrophobicContact CB-CG1 4.09Å; E55-I73 HydrophobicContact CG-CD1 4.3Å; E55-I73 HydrophobicContact CG-CG1 4.44Å; I71-I73 HydrophobicContact CG2-CD1 3.88Å; I73-L75 HydrophobicContact CG2-CD2 4.05Å; I73-A82 HydrophobicContact CG2-CB 4.06Å; I73-C86 HydrophobicContact CD1-CB 4Å |
| 74 | G | 98.6 | Very high | 98.1 | Very high | 0 Ų | 0 | 60.1 Ų | 60.1 | 0% | 0 | 30% | 0.299 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -74 | 122.8 | 173.7 | 0 | 0 | 0 | 0 | 0 | 110.4 | I72 A82 C83 F85 Q126 | I72-G74 PolarHBondContact O-N 3.37Å; G74-A82 WeakPolarHBondContact O-CA 3.48Å; G74-C83 PolarHBondContact O-N 2.9Å; G74-F85 VanDerWaalsContact CA-O 3.22Å; G74-F85 WeakPolarHBondContact CA-O 3.47Å; G74-F85 PolarHBondContact N-O 3.38Å; G74-Q126 CarbonylContact C-O 3.5Å; G74-Q126 VanDerWaalsContact CA-O 3.29Å; G74-Q126 WeakPolarHBondContact CA-O 3.3Å |
| 75 | L | 98.6 | Very high | 98.1 | Very high | 45 Ų | 45 | 53.4 Ų | 53.4 | 24% | 0.236 | 27% | 0.27 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -111.7 | 148.5 | -174.8 | -57.5 | 179.5 | 0 | 0 | 0 | 111.6 | I73 K77 T81 C83 Q126 Y127 G128 | I73-L75 HydrophobicContact CG2-CD2 4.05Å; L75-K77 PolarHBondContact O-N 2.78Å; L75-T81 CarbonylContact C-O 3.58Å; L75-T81 VanDerWaalsContact CA-O 3.3Å; L75-T81 WeakPolarHBondContact CA-O 3.46Å; L75-C83 PolarHBondContact O-SG 3.38Å; L75-C83 VanDerWaalsContact O-SG 3.4Å; L75-Q126 PolarHBondContact N-O 2.58Å; L75-Y127 HydrophobicContact CB-CD1 4.17Å; L75-Y127 HydrophobicContact CB-CE1 4.32Å; L75-Y127 HydrophobicContact CD1-CE1 4.47Å; L75-Y127 CarbonylContact O-C 3.49Å; L75-Y127 WeakPolarHBondContact O-CA 2.93Å; L75-G128 PolarHBondContact O-N 2.83Å |
| 76 | D | 98.4 | Very high | 98.2 | Very high | 13 Ų | 13 | 52.8 Ų | 52.8 | 7% | 0.07 | 27% | 0.266 | C | S | . | . | trans | -61.4 | 129.4 | 163.2 | -175.5 | -65.8 | 0 | 0 | 0 | 109.2 | V78 K79 K80 T81 C83 G133 G134 | D76-V78 PolarHBondContact O-N 3.07Å; D76-V78 WeakPolarHBondContact OD1-CA 3.34Å; D76-V78 WeakPolarHBondContact OD1-CB 3.39Å; D76-V78 PolarHBondContact OD1-N 3.12Å; D76-K79 HydrophobicContact CB-CB 4.13Å; D76-K79 PolarHBondContact OD1-N 3.04Å; D76-K80 VanDerWaalsContact O-CA 3.27Å; D76-K80 WeakPolarHBondContact O-CA 3.45Å; D76-K80 PolarHBondContact O-N 3.29Å; D76-T81 PolarHBondContact N-O 2.86Å; D76-C83 HydrophobicContact CB-CB 4.39Å; D76-G133 WeakPolarHBondContact CA-O 3.34Å; D76-G134 PolarHBondContact OD2-N 3.31Å | ||
| 77 | K | 97.8 | Very high | 98.2 | Very high | 130 Ų | 130 | 52.1 Ų | 52.1 | 57% | 0.565 | 26% | 0.258 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -60.3 | -31.2 | -176 | -169.6 | 177.6 | 176.6 | -176.9 | 0 | 112.9 | L75 K80 Y127 G133 | L75-K77 PolarHBondContact O-N 2.78Å; K77-K80 VanDerWaalsContact O-CE 3.26Å; K77-K80 WeakPolarHBondContact O-CE 3.4Å; K77-K80 PolarHBondContact O-NZ 3.35Å; K77-Y127 HydrophobicContact CB-CG 4.47Å; K77-Y127 HydrophobicContact CG-CG 4.31Å; K77-G133 PolarHBondContact N-O 2.99Å |
| 78 | V | 97 | Very high | 98.2 | Very high | 111 Ų | 111 | 46.3 Ų | 46.3 | 67% | 0.673 | 23% | 0.227 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -95.4 | -57 | -176.7 | -178.1 | 0 | 0 | 0 | 0 | 110.2 | D76 K80 | D76-V78 PolarHBondContact O-N 3.07Å; D76-V78 WeakPolarHBondContact OD1-CA 3.34Å; D76-V78 WeakPolarHBondContact OD1-CB 3.39Å; D76-V78 PolarHBondContact OD1-N 3.12Å; V78-K80 VanDerWaalsContact C-N 3.33Å; V78-K80 PolarHBondContact O-N 2.78Å |
| 79 | K | 96.4 | Very high | 98.2 | Very high | 142 Ų | 142 | 46 Ų | 46 | 62% | 0.617 | 23% | 0.225 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -77.8 | -18.3 | -172.9 | -63.5 | -178 | 178.6 | -173.7 | 0 | 113.8 | D76 T81 | D76-K79 HydrophobicContact CB-CB 4.13Å; D76-K79 PolarHBondContact OD1-N 3.04Å; K79-T81 HydrophobicContact CB-CG2 4.33Å; K79-T81 PolarHBondContact O-N 2.98Å |
| 80 | K | 97.5 | Very high | 98.2 | Very high | 103 Ų | 103 | 41.3 Ų | 41.3 | 45% | 0.448 | 20% | 0.204 | S | C | . | . | trans | 57.8 | 24 | -175.4 | -50.7 | -57.8 | -174.5 | -172.9 | 0 | 113.8 | D76 K77 V78 Y127 | D76-K80 VanDerWaalsContact O-CA 3.27Å; D76-K80 WeakPolarHBondContact O-CA 3.45Å; D76-K80 PolarHBondContact O-N 3.29Å; K77-K80 VanDerWaalsContact O-CE 3.26Å; K77-K80 WeakPolarHBondContact O-CE 3.4Å; K77-K80 PolarHBondContact O-NZ 3.35Å; V78-K80 VanDerWaalsContact C-N 3.33Å; V78-K80 PolarHBondContact O-N 2.78Å; K80-Y127 HydrophobicContact CD-CE1 3.78Å | ||
| 81 | T | 97.8 | Very high | 98.3 | Very high | 80 Ų | 80 | 43.2 Ų | 43.2 | 49% | 0.491 | 21% | 0.212 | S | C | . | . | S | Bend | trans | -98.8 | 158.1 | 173.4 | 58.8 | 0 | 0 | 0 | 0 | 110.6 | L75 D76 K79 C83 | L75-T81 CarbonylContact C-O 3.58Å; L75-T81 VanDerWaalsContact CA-O 3.3Å; L75-T81 WeakPolarHBondContact CA-O 3.46Å; D76-T81 PolarHBondContact N-O 2.86Å; K79-T81 HydrophobicContact CB-CG2 4.33Å; K79-T81 PolarHBondContact O-N 2.98Å; T81-C83 PolarHBondContact O-N 2.84Å |
| 82 | A | 98.1 | Very high | 98.2 | Very high | 27 Ų | 27 | 45.7 Ų | 45.7 | 22% | 0.223 | 23% | 0.228 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -54.2 | 133.9 | 176.7 | 0 | 0 | 0 | 0 | 0 | 111.6 | I73 G74 | I73-A82 HydrophobicContact CG2-CB 4.06Å; G74-A82 WeakPolarHBondContact O-CA 3.48Å |
| 83 | C | 97.6 | Very high | 98.2 | Very high | 2 Ų | 2 | 47 Ų | 47 | 1% | 0.014 | 23% | 0.231 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -119.2 | 27.5 | 179.7 | 71 | 0 | 0 | 0 | 0 | 112.8 | F51 G74 L75 D76 T81 F85 Q135 R148 | F51-C83 WeakPolarHBondContact CE1-O 3.46Å; G74-C83 PolarHBondContact O-N 2.9Å; L75-C83 PolarHBondContact O-SG 3.38Å; L75-C83 VanDerWaalsContact O-SG 3.4Å; D76-C83 HydrophobicContact CB-CB 4.39Å; T81-C83 PolarHBondContact O-N 2.84Å; C83-F85 VanDerWaalsContact SG-CD1 3.55Å; C83-F85 WeakPolarHBondContact SG-CE1 3.5Å; C83-Q135 WeakPolarHBondContact O-CG 3.44Å; C83-Q135 PolarHBondContact O-OE1 3.47Å; C83-R148 PolarHBondContact O-NH1 2.77Å |
| 84 | G | 98.1 | Very high | 98.2 | Very high | 2 Ų | 2 | 46.8 Ų | 46.8 | 2% | 0.021 | 24% | 0.239 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | 75.3 | 33.6 | 165.5 | 0 | 0 | 0 | 0 | 0 | 114.5 | L49 Q135 R137 R148 | L49-G84 PolarHBondContact N-O 2.79Å; G84-Q135 PolarHBondContact O-OE1 3.06Å; G84-R137 PolarHBondContact O-NH2 3.31Å; G84-R148 PolarHBondContact O-NH1 3.36Å; G84-R148 PolarHBondContact O-NH2 2.79Å |
| 85 | F | 98.8 | Very high | 98.2 | Very high | 13 Ų | 13 | 48.4 Ų | 48.4 | 6% | 0.057 | 25% | 0.247 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -148 | 165.9 | 162.5 | 78.1 | -84.2 | 0 | 0 | 0 | 109.7 | Y45 V46 G74 C83 F87 Q135 | Y45-F85 AromaticContact CD2-CD2 3.93Å; Y45-F85 HydrophobicContact CD2-CD2 3.93Å; Y45-F85 HydrophobicContact CE2-CB 3.7Å; Y45-F85 AromaticContact CE2-CD2 3.45Å; Y45-F85 HydrophobicContact CE2-CD2 3.45Å; Y45-F85 VanDerWaalsContact CE2-CD2 3.45Å; Y45-F85 HydrophobicContact CE2-CE2 4.26Å; Y45-F85 AromaticContact CE2-CG 3.78Å; Y45-F85 HydrophobicContact CE2-CG 3.78Å; V46-F85 CarbonylContact O-C 3.58Å; V46-F85 WeakPolarHBondContact O-CA 3.29Å; V46-F85 VanDerWaalsContact O-CB 3.29Å; V46-F85 WeakPolarHBondContact O-CB 3.43Å; G74-F85 VanDerWaalsContact CA-O 3.22Å; G74-F85 WeakPolarHBondContact CA-O 3.47Å; G74-F85 PolarHBondContact N-O 3.38Å; C83-F85 VanDerWaalsContact SG-CD1 3.55Å; C83-F85 WeakPolarHBondContact SG-CE1 3.5Å; F85-F87 HydrophobicContact CD2-CE2 4.36Å; F85-F87 HydrophobicContact CE2-CD2 4.37Å; F85-F87 AromaticContact CE2-CE2 3.62Å; F85-F87 HydrophobicContact CE2-CE2 3.62Å; F85-F87 AromaticContact CE2-CZ 3.91Å; F85-F87 HydrophobicContact CE2-CZ 3.91Å; F85-Q135 VanDerWaalsContact CD1-CD 3.45Å; F85-Q135 HydrophobicContact CD1-CG 3.7Å; F85-Q135 HydrophobicContact CE1-CG 4.09Å |
| 86 | C | 98.8 | Very high | 98.2 | Very high | 0 Ų | 0 | 46.2 Ų | 46.2 | 0% | 0 | 24% | 0.236 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -149.9 | 176.2 | 168.4 | 69.6 | 0 | 0 | 0 | 0 | 110.7 | V46 L49 I71 I72 I73 | V46-C86 PolarHBondContact N-O 2.76Å; V46-C86 PolarHBondContact O-N 2.96Å; L49-C86 HydrophobicContact CD1-CB 4.17Å; I71-C86 HydrophobicContact CG2-CB 4.45Å; I72-C86 CarbonylContact O-C 3.42Å; I72-C86 WeakPolarHBondContact O-CA 3.32Å; I72-C86 VanDerWaalsContact O-CB 3.26Å; I72-C86 WeakPolarHBondContact O-CB 3.32Å; I73-C86 HydrophobicContact CD1-CB 4Å |
| 87 | F | 98.9 | Very high | 98.2 | Very high | 3 Ų | 3 | 47.7 Ų | 47.7 | 1% | 0.013 | 24% | 0.243 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -113.6 | 139.6 | 163.9 | -57.9 | -82.6 | 0 | 0 | 0 | 109.7 | T43 L44 Y45 I71 I72 F85 D118 F121 R125 | T43-F87 HydrophobicContact CG2-CB 4.26Å; T43-F87 HydrophobicContact CG2-CD1 4.49Å; L44-F87 CarbonylContact O-C 3.56Å; L44-F87 VanDerWaalsContact O-CA 3.23Å; L44-F87 WeakPolarHBondContact O-CA 3.47Å; Y45-F87 HydrophobicContact CD2-CE1 4.03Å; Y45-F87 HydrophobicContact CD2-CZ 4.44Å; I71-F87 CarbonylContact C-O 3.55Å; I71-F87 WeakPolarHBondContact CA-O 3.26Å; I72-F87 HydrophobicContact CB-CB 4.29Å; I72-F87 HydrophobicContact CB-CD2 4.29Å; I72-F87 HydrophobicContact CD1-CB 4.09Å; I72-F87 PolarHBondContact N-O 3.47Å; I72-F87 PolarHBondContact O-N 2.56Å; F85-F87 HydrophobicContact CD2-CE2 4.36Å; F85-F87 HydrophobicContact CE2-CD2 4.37Å; F85-F87 AromaticContact CE2-CE2 3.62Å; F85-F87 HydrophobicContact CE2-CE2 3.62Å; F85-F87 AromaticContact CE2-CZ 3.91Å; F85-F87 HydrophobicContact CE2-CZ 3.91Å; F87-D118 HydrophobicContact CD1-CB 4.35Å; F87-D118 WeakPolarHBondContact CE1-OD2 3.5Å; F87-F121 AromaticContact CD2-CD2 3.79Å; F87-F121 HydrophobicContact CD2-CD2 3.79Å; F87-F121 HydrophobicContact CD2-CE2 4.17Å; F87-F121 HydrophobicContact CE2-CD2 4.08Å; F87-F121 HydrophobicContact CE2-CE2 4.28Å; F87-F121 HydrophobicContact CG-CD2 4.31Å; F87-R125 HydrophobicContact CE2-CB 4.24Å; F87-R125 WeakPolarHBondContact CE2-O 3.24Å; F87-R125 HydrophobicContact CZ-CB 4.21Å |
| 88 | V | 98.9 | Very high | 98.2 | Very high | 0 Ų | 0 | 44.1 Ų | 44.1 | 0% | 0 | 23% | 0.229 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -119.7 | 118.1 | 172.5 | -179.1 | 0 | 0 | 0 | 0 | 107.7 | T43 L44 V46 V58 F62 V68 I71 Y90 | T43-V88 CarbonylContact C-O 3.56Å; T43-V88 WeakPolarHBondContact CA-O 3.22Å; L44-V88 PolarHBondContact N-O 2.87Å; L44-V88 PolarHBondContact O-N 2.85Å; V46-V88 HydrophobicContact CG2-CB 4.5Å; V46-V88 HydrophobicContact CG2-CG2 3.8Å; V58-V88 HydrophobicContact CG1-CG2 3.78Å; F62-V88 HydrophobicContact CB-CG1 4.15Å; F62-V88 HydrophobicContact CD1-CB 3.98Å; F62-V88 HydrophobicContact CD1-CG1 3.79Å; F62-V88 HydrophobicContact CD1-CG2 3.8Å; F62-V88 HydrophobicContact CD2-CG2 4.41Å; F62-V88 HydrophobicContact CE1-CB 4.33Å; F62-V88 HydrophobicContact CE1-CG2 4.03Å; F62-V88 HydrophobicContact CG-CG1 4.17Å; F62-V88 HydrophobicContact CG-CG2 4.04Å; F62-V88 HydrophobicContact CZ-CG2 4.43Å; V68-V88 HydrophobicContact CG1-CG1 4Å; V68-V88 HydrophobicContact CG2-CG1 4.19Å; I71-V88 HydrophobicContact CG1-CG2 4.44Å; V88-Y90 HydrophobicContact CG1-CD2 4.21Å; V88-Y90 HydrophobicContact CG1-CE2 3.8Å |
| 89 | E | 98.8 | Very high | 98.3 | Very high | 13 Ų | 13 | 38.8 Ų | 38.8 | 6% | 0.061 | 20% | 0.197 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -103.6 | 124.6 | 172.5 | -176 | 176.8 | 154.5 | 0 | 0 | 109.1 | T43 K69 R70 | T43-E89 HydrophobicContact CG2-CB 4.49Å; K69-E89 WeakPolarHBondContact CA-O 3.24Å; K69-E89 HydrophobicContact CB-CG 4.48Å; K69-E89 WeakPolarHBondContact CB-O 3.29Å; K69-E89 HydrophobicContact CD-CG 4.28Å; K69-E89 WeakPolarHBondContact CD-OE1 3.47Å; K69-E89 WeakPolarHBondContact CE-OE1 3.29Å; K69-E89 PolarHBondContact N-O 3.33Å; K69-E89 IonicContact NZ-OE1 3.51Å; K69-E89 PolarHBondContact NZ-OE1 3.01Å; R70-E89 HydrophobicContact CG-CB 3.79Å; R70-E89 IonicContact CZ-OE2 3.98Å; R70-E89 PolarHBondContact N-O 2.57Å; R70-E89 IonicContact NE-OE2 3.61Å; R70-E89 PolarHBondContact NE-OE2 2.91Å; R70-E89 IonicContact NH2-OE2 2.65Å; R70-E89 PolarHBondContact NH2-OE2 3.1Å; R70-E89 PolarHBondContact O-N 3.02Å |
| 90 | Y | 98.9 | Very high | 98.4 | Very high | 0 Ų | 0 | 32.3 Ų | 32.3 | 0% | 0 | 17% | 0.169 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -90.7 | 160.6 | 172 | -73.7 | -86 | 0 | 0 | 0 | 111.2 | N42 L44 F62 D67 V68 V88 T92 D95 A96 A99 | N42-Y90 VanDerWaalsContact CG-O 3.3Å; N42-Y90 PolarHBondContact ND2-O 3.35Å; N42-Y90 PolarHBondContact O-N 3.31Å; L44-Y90 HydrophobicContact CD1-CE2 4.16Å; F62-Y90 WeakPolarHBondContact CB-OH 3.15Å; F62-Y90 HydrophobicContact CD1-CE2 4.22Å; F62-Y90 VanDerWaalsContact CD1-OH 3.29Å; F62-Y90 WeakPolarHBondContact CD1-OH 3.35Å; F62-Y90 PolarHBondContact O-OH 2.92Å; D67-Y90 WeakPolarHBondContact O-CD1 3.42Å; V68-Y90 HydrophobicContact CG2-CD1 4.29Å; V68-Y90 HydrophobicContact CG2-CE1 3.83Å; V88-Y90 HydrophobicContact CG1-CD2 4.21Å; V88-Y90 HydrophobicContact CG1-CE2 3.8Å; Y90-T92 WeakPolarHBondContact CB-O 3.13Å; Y90-D95 HydrophobicContact CD1-CB 3.46Å; Y90-D95 VanDerWaalsContact CD1-CB 3.46Å; Y90-D95 HydrophobicContact CE1-CB 4.05Å; Y90-D95 HydrophobicContact CG-CB 3.85Å; Y90-A96 HydrophobicContact CD2-CB 3.63Å; Y90-A96 HydrophobicContact CE2-CB 4.3Å; Y90-A96 HydrophobicContact CG-CB 4.25Å; Y90-A99 HydrophobicContact CE2-CB 3.9Å; Y90-A99 VanDerWaalsContact OH-CB 3.32Å; Y90-A99 WeakPolarHBondContact OH-CB 3.4Å |
| 91 | Y | 98.5 | Very high | 98.4 | Very high | 145 Ų | 145 | 30.7 Ų | 30.7 | 57% | 0.569 | 16% | 0.16 | S | C | * | . | S | Bend | trans | -65.9 | -41 | 168.7 | -76.3 | -79.5 | 0 | 0 | 0 | 111.8 | D67 K69 | D67-Y91 HydrophobicContact CB-CD2 3.71Å; D67-Y91 HydrophobicContact CB-CE2 4.3Å; D67-Y91 WeakPolarHBondContact O-CD2 3.2Å; D67-Y91 PolarHBondContact O-N 2.91Å; K69-Y91 HydrophobicContact CB-CD1 4.11Å; K69-Y91 HydrophobicContact CB-CD2 3.86Å; K69-Y91 HydrophobicContact CB-CE1 4.03Å; K69-Y91 HydrophobicContact CB-CE2 3.77Å; K69-Y91 HydrophobicContact CB-CG 4.04Å; K69-Y91 HydrophobicContact CD-CD1 4.05Å; K69-Y91 HydrophobicContact CD-CE1 4.02Å; K69-Y91 HydrophobicContact CG-CD1 4.15Å; K69-Y91 HydrophobicContact CG-CE1 3.77Å; K69-Y91 HydrophobicContact CG-CE2 4.31Å |
| 92 | T | 98.4 | Very high | 98.4 | Very high | 69 Ų | 69 | 33.5 Ų | 33.5 | 42% | 0.423 | 17% | 0.166 | S | C | . | . | S | Bend | trans | -116.5 | 154.8 | -178.1 | 84.7 | 0 | 0 | 0 | 0 | 112.6 | Y90 G94 D95 | Y90-T92 WeakPolarHBondContact CB-O 3.13Å; T92-G94 VanDerWaalsContact C-N 3.32Å; T92-G94 PolarHBondContact OG1-N 3.07Å; T92-D95 PolarHBondContact OG1-N 2.84Å; T92-D95 PolarHBondContact OG1-OD1 2.59Å; T92-D95 PolarHBondContact OG1-OD2 2.72Å |
| 93 | R | 98.1 | Very high | 98.4 | Very high | 52 Ų | 52 | 32.5 Ų | 32.5 | 20% | 0.196 | 16% | 0.157 | C | C | . | . | H | α-helix | trans | -64.8 | -36.7 | 172.2 | 172.2 | 65.3 | -173.7 | -164.5 | 1.5 | 111.7 | L38 S41 D95 A96 E97 | L38-R93 PolarHBondContact O-NH1 3Å; S41-R93 WeakPolarHBondContact O-CD 3.26Å; S41-R93 PolarHBondContact O-NH1 2.73Å; R93-D95 VanDerWaalsContact C-N 3.32Å; R93-D95 PolarHBondContact O-N 3.36Å; R93-A96 PolarHBondContact O-N 3.2Å; R93-E97 HydrophobicContact CG-CG 4.36Å; R93-E97 IonicContact CZ-OE1 3.13Å; R93-E97 IonicContact NE-OE1 3.7Å; R93-E97 PolarHBondContact NE-OE1 3.26Å; R93-E97 IonicContact NH2-OE1 2.76Å; R93-E97 WeakPolarHBondContact O-CG 3.33Å; R93-E97 PolarHBondContact O-N 2.88Å |
| 94 | G | 98.4 | Very high | 98.4 | Very high | 33 Ų | 33 | 34.6 Ų | 34.6 | 34% | 0.34 | 17% | 0.168 | S | C | . | . | H | α-helix | trans | -60.6 | -41.3 | -178.9 | 0 | 0 | 0 | 0 | 0 | 112.5 | T92 E97 N98 | T92-G94 VanDerWaalsContact C-N 3.32Å; T92-G94 PolarHBondContact OG1-N 3.07Å; G94-E97 WeakPolarHBondContact O-CB 3.21Å; G94-E97 PolarHBondContact O-N 2.82Å; G94-N98 PolarHBondContact O-N 3.31Å; G94-N98 PolarHBondContact O-ND2 2.81Å |
| 95 | D | 98.6 | Very high | 98.4 | Very high | 33 Ų | 33 | 36.4 Ų | 36.4 | 18% | 0.176 | 19% | 0.187 | C | C | . | . | H | α-helix | trans | -65.4 | -40.7 | 177 | -55 | -34.3 | 0 | 0 | 0 | 111.7 | Y90 T92 R93 E97 N98 A99 | Y90-D95 HydrophobicContact CD1-CB 3.46Å; Y90-D95 VanDerWaalsContact CD1-CB 3.46Å; Y90-D95 HydrophobicContact CE1-CB 4.05Å; Y90-D95 HydrophobicContact CG-CB 3.85Å; T92-D95 PolarHBondContact OG1-N 2.84Å; T92-D95 PolarHBondContact OG1-OD1 2.59Å; T92-D95 PolarHBondContact OG1-OD2 2.72Å; R93-D95 VanDerWaalsContact C-N 3.32Å; R93-D95 PolarHBondContact O-N 3.36Å; D95-E97 VanDerWaalsContact C-N 3.32Å; D95-E97 PolarHBondContact O-N 3.17Å; D95-N98 WeakPolarHBondContact O-CB 3.23Å; D95-N98 PolarHBondContact O-N 3.42Å; D95-A99 PolarHBondContact O-N 2.79Å |
| 96 | A | 98.6 | Very high | 98.4 | Very high | 0 Ų | 0 | 38 Ų | 38 | 0% | 0 | 20% | 0.198 | C | C | . | . | H | α-helix | trans | -64.3 | -37.4 | 174.7 | 0 | 0 | 0 | 0 | 0 | 112 | L44 Y90 R93 A99 M100 W117 | L44-A96 HydrophobicContact CD2-CB 4.41Å; L44-A96 HydrophobicContact CG-CB 4.31Å; Y90-A96 HydrophobicContact CD2-CB 3.63Å; Y90-A96 HydrophobicContact CE2-CB 4.3Å; Y90-A96 HydrophobicContact CG-CB 4.25Å; R93-A96 PolarHBondContact O-N 3.2Å; A96-A99 PolarHBondContact O-N 3.22Å; A96-M100 WeakPolarHBondContact O-CG 3.47Å; A96-M100 PolarHBondContact O-N 2.7Å; A96-W117 HydrophobicContact CB-CH2 3.81Å; A96-W117 HydrophobicContact CB-CZ3 3.63Å |
| 97 | E | 98.4 | Very high | 98.3 | Very high | 44 Ų | 44 | 45.5 Ų | 45.5 | 21% | 0.206 | 23% | 0.226 | C | C | . | . | H | α-helix | trans | -66.2 | -39.1 | 174.6 | -73.1 | 178.5 | -175.2 | 0 | 0 | 111.9 | I17 R93 G94 D95 A99 M100 R101 W117 | I17-E97 HydrophobicContact CB-CG 4.46Å; I17-E97 HydrophobicContact CG2-CB 3.94Å; I17-E97 HydrophobicContact CG2-CG 4.03Å; R93-E97 HydrophobicContact CG-CG 4.36Å; R93-E97 IonicContact CZ-OE1 3.13Å; R93-E97 IonicContact NE-OE1 3.7Å; R93-E97 PolarHBondContact NE-OE1 3.26Å; R93-E97 IonicContact NH2-OE1 2.76Å; R93-E97 WeakPolarHBondContact O-CG 3.33Å; R93-E97 PolarHBondContact O-N 2.88Å; G94-E97 WeakPolarHBondContact O-CB 3.21Å; G94-E97 PolarHBondContact O-N 2.82Å; D95-E97 VanDerWaalsContact C-N 3.32Å; D95-E97 PolarHBondContact O-N 3.17Å; E97-A99 VanDerWaalsContact C-N 3.31Å; E97-A99 PolarHBondContact O-N 3.3Å; E97-M100 WeakPolarHBondContact O-CB 3.37Å; E97-M100 PolarHBondContact O-N 3.22Å; E97-R101 WeakPolarHBondContact O-CG 3.26Å; E97-R101 PolarHBondContact O-N 3.4Å; E97-R101 IonicContact OE2-NH1 3.84Å; E97-R101 IonicContact OE2-NH2 3.5Å; E97-W117 HydrophobicContact CB-CH2 4.44Å; E97-W117 HydrophobicContact CG-CH2 3.71Å; E97-W117 HydrophobicContact CG-CZ2 3.79Å |
| 98 | N | 98.3 | Very high | 98.3 | Very high | 54 Ų | 54 | 46.2 Ų | 46.2 | 29% | 0.289 | 23% | 0.23 | S | C | . | . | H | α-helix | trans | -60.2 | -42 | 173 | -69.3 | -24.4 | 0 | 0 | 0 | 111.4 | C65 G94 D95 M100 R101 F102 | C65-N98 HydrophobicContact CB-CB 3.96Å; G94-N98 PolarHBondContact O-N 3.31Å; G94-N98 PolarHBondContact O-ND2 2.81Å; D95-N98 WeakPolarHBondContact O-CB 3.23Å; D95-N98 PolarHBondContact O-N 3.42Å; N98-M100 PolarHBondContact O-N 2.81Å; N98-R101 PolarHBondContact O-N 2.82Å; N98-R101 PolarHBondContact OD1-NH1 3.47Å; N98-F102 HydrophobicContact CB-CD2 4.13Å; N98-F102 HydrophobicContact CB-CE2 4.31Å; N98-F102 WeakPolarHBondContact O-CB 3.48Å; N98-F102 WeakPolarHBondContact O-CD2 3.4Å; N98-F102 PolarHBondContact O-N 3.04Å |
| 99 | A | 98.6 | Very high | 98.2 | Very high | 0 Ų | 0 | 49.1 Ų | 49.1 | 0% | 0 | 25% | 0.245 | C | C | . | . | H | α-helix | trans | -64.1 | -39.6 | 174.9 | 0 | 0 | 0 | 0 | 0 | 112.5 | L44 F62 C65 Y90 D95 A96 E97 R101 V103 N104 | L44-A99 HydrophobicContact CD1-CB 3.72Å; F62-A99 HydrophobicContact CD1-CB 4.32Å; F62-A99 HydrophobicContact CE1-CB 4.43Å; C65-A99 HydrophobicContact CB-CB 3.96Å; Y90-A99 HydrophobicContact CE2-CB 3.9Å; Y90-A99 VanDerWaalsContact OH-CB 3.32Å; Y90-A99 WeakPolarHBondContact OH-CB 3.4Å; D95-A99 PolarHBondContact O-N 2.79Å; A96-A99 PolarHBondContact O-N 3.22Å; E97-A99 VanDerWaalsContact C-N 3.31Å; E97-A99 PolarHBondContact O-N 3.3Å; A99-R101 VanDerWaalsContact C-N 3.28Å; A99-R101 PolarHBondContact O-N 3.31Å; A99-V103 HydrophobicContact CB-CB 4.49Å; A99-V103 WeakPolarHBondContact O-CA 3.46Å; A99-V103 WeakPolarHBondContact O-CB 3.27Å; A99-V103 PolarHBondContact O-N 3.18Å; A99-N104 PolarHBondContact O-N 3.38Å |
| 100 | M | 98.3 | Very high | 98 | Very high | 5 Ų | 5 | 55 Ų | 55 | 3% | 0.025 | 28% | 0.277 | C | S | . | . | H | α-helix | trans | -62.4 | -33.1 | 173.5 | -72.4 | -68.9 | -63.2 | 0 | 0 | 113.1 | Y16 I17 L44 A96 E97 N98 N104 T115 W117 | Y16-M100 VanDerWaalsContact O-CE 3.29Å; Y16-M100 WeakPolarHBondContact O-CE 3.02Å; I17-M100 HydrophobicContact CG2-CB 4.3Å; L44-M100 HydrophobicContact CD1-CG 4.15Å; L44-M100 HydrophobicContact CD1-SD 4.31Å; L44-M100 HydrophobicContact CD2-CG 3.71Å; L44-M100 HydrophobicContact CD2-SD 3.67Å; A96-M100 WeakPolarHBondContact O-CG 3.47Å; A96-M100 PolarHBondContact O-N 2.7Å; E97-M100 WeakPolarHBondContact O-CB 3.37Å; E97-M100 PolarHBondContact O-N 3.22Å; N98-M100 PolarHBondContact O-N 2.81Å; M100-N104 WeakPolarHBondContact O-CB 3.1Å; M100-T115 PolarHBondContact SD-OG1 3.46Å; M100-W117 HydrophobicContact CB-CZ2 4.23Å; M100-W117 HydrophobicContact CG-CD2 4.43Å; M100-W117 HydrophobicContact CG-CH2 3.87Å; M100-W117 HydrophobicContact CG-CZ2 3.5Å; M100-W117 HydrophobicContact CG-CZ3 4.46Å |
| 101 | R | 97.4 | Very high | 98 | Very high | 69 Ų | 69 | 56.6 Ų | 56.6 | 26% | 0.26 | 28% | 0.283 | S | S | . | . | H | α-helix | trans | -78.3 | -47 | 177.6 | -69.6 | 170.9 | -175.7 | 115.3 | 11.3 | 113.4 | D14 I17 E97 N98 A99 | D14-R101 IonicContact OD2-CZ 3.72Å; D14-R101 IonicContact OD2-NE 2.66Å; D14-R101 PolarHBondContact OD2-NE 3.41Å; D14-R101 IonicContact OD2-NH2 3.61Å; D14-R101 PolarHBondContact OD2-NH2 3.04Å; I17-R101 HydrophobicContact CG2-CG 4.13Å; E97-R101 WeakPolarHBondContact O-CG 3.26Å; E97-R101 PolarHBondContact O-N 3.4Å; E97-R101 IonicContact OE2-NH1 3.84Å; E97-R101 IonicContact OE2-NH2 3.5Å; N98-R101 PolarHBondContact O-N 2.82Å; N98-R101 PolarHBondContact OD1-NH1 3.47Å; A99-R101 VanDerWaalsContact C-N 3.28Å; A99-R101 PolarHBondContact O-N 3.31Å |
| 102 | F | 97.8 | Very high | 97.9 | Very high | 140 Ų | 140 | 53.4 Ų | 53.4 | 61% | 0.614 | 28% | 0.275 | S | S | * | . | H | α-helix | trans | -110 | -22.1 | -162.8 | -55.1 | -57.6 | 0 | 0 | 0 | 114.2 | N98 T106 | N98-F102 HydrophobicContact CB-CD2 4.13Å; N98-F102 HydrophobicContact CB-CE2 4.31Å; N98-F102 WeakPolarHBondContact O-CB 3.48Å; N98-F102 WeakPolarHBondContact O-CD2 3.4Å; N98-F102 PolarHBondContact O-N 3.04Å; F102-T106 WeakPolarHBondContact O-CG2 3.45Å |
| 103 | V | 98.2 | Very high | 97.9 | Very high | 6 Ų | 6 | 50.2 Ų | 50.2 | 4% | 0.036 | 26% | 0.256 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -103.7 | -32.2 | -179.1 | 171.5 | 0 | 0 | 0 | 0 | 111.3 | L61 F62 C65 A99 G105 T106 I113 | L61-V103 HydrophobicContact CD2-CG1 3.97Å; L61-V103 HydrophobicContact CG-CG1 4.04Å; F62-V103 HydrophobicContact CD2-CG1 4.4Å; F62-V103 HydrophobicContact CE1-CG1 4.21Å; F62-V103 HydrophobicContact CE2-CG1 3.93Å; F62-V103 HydrophobicContact CZ-CG1 3.8Å; C65-V103 WeakPolarHBondContact SG-CG2 3.43Å; A99-V103 HydrophobicContact CB-CB 4.49Å; A99-V103 WeakPolarHBondContact O-CA 3.46Å; A99-V103 WeakPolarHBondContact O-CB 3.27Å; A99-V103 PolarHBondContact O-N 3.18Å; V103-G105 PolarHBondContact O-N 2.74Å; V103-T106 WeakPolarHBondContact O-CB 3.3Å; V103-T106 WeakPolarHBondContact O-CG2 3.33Å; V103-T106 PolarHBondContact O-N 2.8Å; V103-T106 PolarHBondContact O-OG1 2.83Å; V103-I113 HydrophobicContact CG1-CD1 3.75Å |
| 104 | N | 98 | Very high | 97.9 | Very high | 46 Ų | 46 | 53.1 Ų | 53.1 | 25% | 0.246 | 27% | 0.267 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -56.1 | 131 | 174.4 | -165.6 | 14.8 | 0 | 0 | 0 | 111.6 | A99 M100 T106 R114 T115 | A99-N104 PolarHBondContact O-N 3.38Å; M100-N104 WeakPolarHBondContact O-CB 3.1Å; N104-T106 PolarHBondContact O-N 2.65Å; N104-R114 WeakPolarHBondContact OD1-CA 3.41Å; N104-T115 WeakPolarHBondContact CB-OG1 3.38Å; N104-T115 PolarHBondContact OD1-N 2.88Å; N104-T115 PolarHBondContact OD1-OG1 2.76Å |
| 105 | G | 97.4 | Very high | 98 | Very high | 40 Ų | 40 | 51.7 Ų | 51.7 | 41% | 0.412 | 25% | 0.251 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 75.9 | 2.7 | -179.2 | 0 | 0 | 0 | 0 | 0 | 114.8 | V103 I112 I113 | V103-G105 PolarHBondContact O-N 2.74Å; G105-I112 WeakPolarHBondContact O-CG2 3.48Å; G105-I113 VanDerWaalsContact CA-O 3.32Å; G105-I113 WeakPolarHBondContact CA-O 3.44Å; G105-I113 PolarHBondContact N-O 3.29Å |
| 106 | T | 98.3 | Very high | 97.9 | Very high | 47 Ų | 47 | 50.3 Ų | 50.3 | 29% | 0.288 | 24% | 0.244 | S | C | . | . | trans | -86 | 179 | 171.6 | 71 | 0 | 0 | 0 | 0 | 111.8 | F102 V103 N104 I112 I113 | F102-T106 WeakPolarHBondContact O-CG2 3.45Å; V103-T106 WeakPolarHBondContact O-CB 3.3Å; V103-T106 WeakPolarHBondContact O-CG2 3.33Å; V103-T106 PolarHBondContact O-N 2.8Å; V103-T106 PolarHBondContact O-OG1 2.83Å; N104-T106 PolarHBondContact O-N 2.65Å; T106-I112 CarbonylContact O-C 3.56Å; T106-I112 VanDerWaalsContact O-CA 3.32Å; T106-I112 WeakPolarHBondContact O-CA 3.3Å; T106-I113 PolarHBondContact O-N 3.44Å | ||
| 107 | R | 98.1 | Very high | 97.9 | Very high | 156 Ų | 156 | 50.5 Ų | 50.5 | 59% | 0.589 | 25% | 0.245 | S | C | * | . | E | Extended strand (participates in β ladder) | trans | -96.7 | 137.5 | -177.2 | -70.2 | 179.1 | 178.6 | -91.9 | -0.8 | 112.2 | D110 R111 I112 | R107-D110 PolarHBondContact NH1-O 2.67Å; R107-R111 CarbonylContact C-O 3.48Å; R107-R111 VanDerWaalsContact CA-O 3.25Å; R107-R111 WeakPolarHBondContact CA-O 3.22Å; R107-I112 HydrophobicContact CG-CD1 3.56Å |
| 108 | L | 98.2 | Very high | 98 | Very high | 18 Ų | 18 | 48.7 Ų | 48.7 | 9% | 0.094 | 24% | 0.236 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -136.7 | 125.9 | 162.6 | -176.1 | 56.5 | 0 | 0 | 0 | 108.1 | L49 T53 Q57 V58 L61 D110 R111 I113 | L49-L108 HydrophobicContact CD2-CD2 3.93Å; T53-L108 HydrophobicContact CG2-CD2 3.75Å; T53-L108 HydrophobicContact CG2-CG 4.07Å; Q57-L108 HydrophobicContact CB-CD1 4.29Å; V58-L108 HydrophobicContact CG2-CD2 4.12Å; L61-L108 HydrophobicContact CD2-CB 4.04Å; L61-L108 HydrophobicContact CD2-CD1 4.21Å; L61-L108 HydrophobicContact CD2-CD2 4.09Å; L61-L108 HydrophobicContact CD2-CG 4.35Å; L108-D110 VanDerWaalsContact C-N 3.29Å; L108-D110 PolarHBondContact O-N 3.47Å; L108-R111 PolarHBondContact N-O 2.99Å; L108-R111 WeakPolarHBondContact O-CB 3.44Å; L108-R111 PolarHBondContact O-N 2.98Å; L108-I113 HydrophobicContact CB-CD1 4.47Å; L108-I113 HydrophobicContact CB-CG2 3.71Å |
| 109 | D | 96.5 | Very high | 97.9 | Very high | 61 Ų | 61 | 47 Ų | 47 | 33% | 0.326 | 23% | 0.229 | S | C | . | . | T | Hydrogen-bonded Turn | trans | 48.6 | 48.4 | -170.6 | -62.4 | -40.1 | 0 | 0 | 0 | 113 | T53 Q57 R111 | T53-D109 VanDerWaalsContact CA-OD2 3.26Å; T53-D109 WeakPolarHBondContact CA-OD2 3.43Å; T53-D109 VanDerWaalsContact CB-OD2 3.24Å; T53-D109 WeakPolarHBondContact CB-OD2 3.37Å; T53-D109 WeakPolarHBondContact CG2-OD2 3.24Å; T53-D109 PolarHBondContact OG1-OD2 2.92Å; Q57-D109 PolarHBondContact NE2-OD1 3.32Å; D109-R111 WeakPolarHBondContact O-CG 3.29Å; D109-R111 PolarHBondContact O-N 3.49Å; D109-R111 VanDerWaalsContact O-N 3.09Å |
| 110 | D | 95.4 | Very high | 97.8 | Very high | 136 Ų | 136 | 48.1 Ų | 48.1 | 73% | 0.727 | 24% | 0.241 | S | C | * | . | T | Hydrogen-bonded Turn | trans | 60.4 | 12.7 | -176.3 | -70.1 | -37.8 | 0 | 0 | 0 | 116.2 | R107 L108 | R107-D110 PolarHBondContact NH1-O 2.67Å; L108-D110 VanDerWaalsContact C-N 3.29Å; L108-D110 PolarHBondContact O-N 3.47Å |
| 111 | R | 97.6 | Very high | 97.7 | Very high | 35 Ų | 35 | 49.4 Ų | 49.4 | 13% | 0.132 | 25% | 0.247 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -109.4 | 135.2 | 178 | -57.7 | -177.8 | 68.7 | 83.7 | -0.4 | 111.5 | N48 R107 L108 D109 I113 D145 | N48-R111 WeakPolarHBondContact O-CD 3.47Å; N48-R111 PolarHBondContact O-NE 3.04Å; N48-R111 PolarHBondContact OD1-NH2 3.17Å; R107-R111 CarbonylContact C-O 3.48Å; R107-R111 VanDerWaalsContact CA-O 3.25Å; R107-R111 WeakPolarHBondContact CA-O 3.22Å; L108-R111 PolarHBondContact N-O 2.99Å; L108-R111 WeakPolarHBondContact O-CB 3.44Å; L108-R111 PolarHBondContact O-N 2.98Å; D109-R111 WeakPolarHBondContact O-CG 3.29Å; D109-R111 PolarHBondContact O-N 3.49Å; D109-R111 VanDerWaalsContact O-N 3.09Å; R111-I113 PolarHBondContact O-N 3.34Å; R111-I113 VanDerWaalsContact O-N 3.15Å; R111-D145 IonicContact CZ-OD2 3.69Å; R111-D145 VanDerWaalsContact CZ-OD2 3.23Å; R111-D145 VanDerWaalsContact NH1-CG 3.29Å; R111-D145 IonicContact NH1-OD1 2.64Å; R111-D145 PolarHBondContact NH1-OD1 2.89Å; R111-D145 VanDerWaalsContact NH1-OD1 3.07Å; R111-D145 IonicContact NH1-OD2 2.91Å; R111-D145 PolarHBondContact NH1-OD2 3.28Å; R111-D145 IonicContact NH2-OD2 3.34Å; R111-D145 PolarHBondContact NH2-OD2 2.95Å |
| 112 | I | 98.2 | Very high | 97.6 | Very high | 78 Ų | 78 | 51.5 Ų | 51.5 | 40% | 0.4 | 26% | 0.258 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -70.2 | 108.5 | 171.2 | -58.6 | -63.9 | 0 | 0 | 0 | 108.8 | N48 G105 T106 R107 | N48-I112 WeakPolarHBondContact CB-O 3.25Å; N48-I112 PolarHBondContact ND2-O 2.74Å; G105-I112 WeakPolarHBondContact O-CG2 3.48Å; T106-I112 CarbonylContact O-C 3.56Å; T106-I112 VanDerWaalsContact O-CA 3.32Å; T106-I112 WeakPolarHBondContact O-CA 3.3Å; R107-I112 HydrophobicContact CG-CD1 3.56Å |
| 113 | I | 98.5 | Very high | 97.5 | Very high | 2 Ų | 2 | 51.9 Ų | 51.9 | 1% | 0.01 | 26% | 0.261 | C | S | . | . | trans | -82.2 | 151.4 | -179.9 | 66.6 | 176 | 0 | 0 | 0 | 110.5 | V46 L49 L61 F62 V103 G105 T106 L108 R111 | V46-I113 HydrophobicContact CG1-CB 4.4Å; V46-I113 HydrophobicContact CG1-CD1 4.28Å; L49-I113 HydrophobicContact CD2-CB 4.47Å; L49-I113 HydrophobicContact CD2-CG2 3.65Å; L61-I113 HydrophobicContact CD2-CD1 3.77Å; F62-I113 HydrophobicContact CE2-CD1 4Å; F62-I113 HydrophobicContact CZ-CD1 4.14Å; V103-I113 HydrophobicContact CG1-CD1 3.75Å; G105-I113 VanDerWaalsContact CA-O 3.32Å; G105-I113 WeakPolarHBondContact CA-O 3.44Å; G105-I113 PolarHBondContact N-O 3.29Å; T106-I113 PolarHBondContact O-N 3.44Å; L108-I113 HydrophobicContact CB-CD1 4.47Å; L108-I113 HydrophobicContact CB-CG2 3.71Å; R111-I113 PolarHBondContact O-N 3.34Å; R111-I113 VanDerWaalsContact O-N 3.15Å | ||
| 114 | R | 98.2 | Very high | 97.4 | Very high | 113 Ų | 113 | 53.2 Ų | 53.2 | 43% | 0.426 | 28% | 0.277 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -121 | 125.2 | 174.9 | 179.7 | -174.5 | 176.3 | -87.7 | -1 | 109.2 | G47 N104 D116 | G47-R114 PolarHBondContact N-O 3.33Å; G47-R114 PolarHBondContact O-N 3.05Å; G47-R114 VanDerWaalsContact O-N 3.12Å; N104-R114 WeakPolarHBondContact OD1-CA 3.41Å; R114-D116 IonicContact CZ-OD2 2.83Å; R114-D116 VanDerWaalsContact CZ-OD2 3.27Å; R114-D116 IonicContact NH1-OD2 3.23Å; R114-D116 PolarHBondContact NH1-OD2 2.86Å; R114-D116 IonicContact NH2-OD1 2.84Å; R114-D116 IonicContact NH2-OD2 2.67Å; R114-D116 PolarHBondContact NH2-OD2 2.84Å |
| 115 | T | 98.5 | Very high | 97.4 | Very high | 2 Ų | 2 | 52.6 Ų | 52.6 | 1% | 0.012 | 27% | 0.271 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -97.7 | 152.4 | 170.5 | 62 | 0 | 0 | 0 | 0 | 110.8 | Y45 V46 F62 M100 N104 | Y45-T115 CarbonylContact O-C 3.49Å; Y45-T115 VanDerWaalsContact O-CA 3.24Å; Y45-T115 WeakPolarHBondContact O-CA 3.16Å; V46-T115 HydrophobicContact CG2-CG2 4.34Å; F62-T115 HydrophobicContact CE1-CG2 4.05Å; F62-T115 HydrophobicContact CZ-CG2 3.92Å; M100-T115 PolarHBondContact SD-OG1 3.46Å; N104-T115 WeakPolarHBondContact CB-OG1 3.38Å; N104-T115 PolarHBondContact OD1-N 2.88Å; N104-T115 PolarHBondContact OD1-OG1 2.76Å |
| 116 | D | 98.5 | Very high | 97.5 | Very high | 5 Ų | 5 | 51.6 Ų | 51.6 | 3% | 0.027 | 26% | 0.255 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -147.3 | 152.1 | 174.5 | -149 | -15.5 | 0 | 0 | 0 | 109.5 | S20 L44 Y45 R114 D118 | S20-D116 VanDerWaalsContact CB-OD1 3.27Å; S20-D116 WeakPolarHBondContact CB-OD1 3.45Å; S20-D116 PolarHBondContact OG-OD1 3.45Å; S20-D116 PolarHBondContact OG-OD2 3.05Å; L44-D116 CarbonylContact C-O 3.46Å; L44-D116 WeakPolarHBondContact CA-O 3.23Å; Y45-D116 HydrophobicContact CD1-CB 4.24Å; Y45-D116 PolarHBondContact N-O 2.71Å; Y45-D116 PolarHBondContact O-N 3.39Å; R114-D116 IonicContact CZ-OD2 2.83Å; R114-D116 VanDerWaalsContact CZ-OD2 3.27Å; R114-D116 IonicContact NH1-OD2 3.23Å; R114-D116 PolarHBondContact NH1-OD2 2.86Å; R114-D116 IonicContact NH2-OD1 2.84Å; R114-D116 IonicContact NH2-OD2 2.67Å; R114-D116 PolarHBondContact NH2-OD2 2.84Å; D116-D118 PolarHBondContact O-N 3.45Å |
| 117 | W | 98.6 | Very high | 97.5 | Very high | 4 Ų | 4 | 52.3 Ų | 52.3 | 2% | 0.015 | 25% | 0.253 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -65.3 | 137.9 | 172.7 | -68.2 | 113.6 | 0 | 0 | 0 | 110.3 | I17 L38 S41 L44 A96 E97 M100 | I17-W117 HydrophobicContact CB-CZ2 4.34Å; I17-W117 PolarHBondContact O-NE1 2.96Å; L38-W117 HydrophobicContact CB-CB 4.38Å; L38-W117 VanDerWaalsContact CD2-C 3.42Å; L38-W117 HydrophobicContact CD2-CB 3.85Å; L38-W117 WeakPolarHBondContact CD2-O 3.44Å; S41-W117 VanDerWaalsContact O-CZ3 3.3Å; S41-W117 WeakPolarHBondContact O-CZ3 3.39Å; L44-W117 HydrophobicContact CD2-CD2 3.97Å; L44-W117 HydrophobicContact CD2-CE3 3.29Å; L44-W117 HydrophobicContact CD2-CH2 3.97Å; L44-W117 HydrophobicContact CD2-CZ3 3.29Å; L44-W117 HydrophobicContact CG-CZ3 4.41Å; A96-W117 HydrophobicContact CB-CH2 3.81Å; A96-W117 HydrophobicContact CB-CZ3 3.63Å; E97-W117 HydrophobicContact CB-CH2 4.44Å; E97-W117 HydrophobicContact CG-CH2 3.71Å; E97-W117 HydrophobicContact CG-CZ2 3.79Å; M100-W117 HydrophobicContact CB-CZ2 4.23Å; M100-W117 HydrophobicContact CG-CD2 4.43Å; M100-W117 HydrophobicContact CG-CH2 3.87Å; M100-W117 HydrophobicContact CG-CZ2 3.5Å; M100-W117 HydrophobicContact CG-CZ3 4.46Å |
| 118 | D | 98.6 | Very high | 97.5 | Very high | 5 Ų | 5 | 45 Ų | 45 | 3% | 0.027 | 23% | 0.227 | C | C | . | . | trans | -118.2 | 139.4 | 176.8 | -171.3 | -96.2 | 0 | 0 | 0 | 110.6 | S41 T43 F87 D116 G120 R125 | S41-D118 WeakPolarHBondContact CB-O 3.21Å; S41-D118 PolarHBondContact OG-O 3.16Å; T43-D118 HydrophobicContact CG2-CB 4.04Å; T43-D118 WeakPolarHBondContact O-CB 3.38Å; T43-D118 PolarHBondContact O-N 3.22Å; F87-D118 HydrophobicContact CD1-CB 4.35Å; F87-D118 WeakPolarHBondContact CE1-OD2 3.5Å; D116-D118 PolarHBondContact O-N 3.45Å; D118-G120 PolarHBondContact O-N 3.5Å; D118-G120 VanDerWaalsContact OD1-C 3.27Å; D118-G120 PolarHBondContact OD1-N 2.88Å; D118-R125 IonicContact OD1-CZ 2.74Å; D118-R125 IonicContact OD1-NH1 3.17Å; D118-R125 PolarHBondContact OD1-NH1 3.37Å; D118-R125 IonicContact OD1-NH2 3.27Å; D118-R125 IonicContact OD2-CZ 3.05Å; D118-R125 IonicContact OD2-NH1 3.96Å; D118-R125 PolarHBondContact OD2-NH1 2.98Å; D118-R125 IonicContact OD2-NH2 3.07Å; D118-R125 PolarHBondContact OD2-NH2 3.4Å | ||
| 119 | A | 97.8 | Very high | 97.4 | Very high | 18 Ų | 18 | 48.6 Ų | 48.6 | 15% | 0.149 | 24% | 0.239 | C | C | . | . | S | Bend | trans | -71.3 | 1.7 | -176 | 0 | 0 | 0 | 0 | 0 | 113.9 | F27 Q34 L37 L38 | F27-A119 HydrophobicContact CD2-CB 4.26Å; F27-A119 HydrophobicContact CE2-CB 4.12Å; Q34-A119 HydrophobicContact CG-CB 4.28Å; L37-A119 HydrophobicContact CB-CB 3.98Å; L37-A119 HydrophobicContact CD1-CB 4.35Å; L38-A119 HydrophobicContact CD2-CB 4.28Å; L38-A119 HydrophobicContact CG-CB 4.37Å |
| 120 | G | 95.1 | Very high | 97.5 | Very high | 24 Ų | 24 | 46.2 Ų | 46.2 | 25% | 0.247 | 23% | 0.229 | C | C | . | . | trans | 116.3 | 137.8 | -178.2 | 0 | 0 | 0 | 0 | 0 | 110.8 | D118 K122 R125 | D118-G120 PolarHBondContact O-N 3.5Å; D118-G120 VanDerWaalsContact OD1-C 3.27Å; D118-G120 PolarHBondContact OD1-N 2.88Å; G120-K122 PolarHBondContact O-N 3.49Å; G120-R125 PolarHBondContact O-NH1 3.15Å | ||
| 121 | F | 96 | Very high | 97.5 | Very high | 33 Ų | 33 | 49.1 Ų | 49.1 | 15% | 0.145 | 24% | 0.235 | C | C | . | . | trans | -65 | 135.5 | 177.5 | -179.6 | -98.1 | 0 | 0 | 0 | 111.2 | I72 F87 R125 Q126 | I72-F121 HydrophobicContact CB-CD2 4.37Å; I72-F121 HydrophobicContact CB-CE2 4.23Å; I72-F121 HydrophobicContact CD1-CB 4.37Å; I72-F121 HydrophobicContact CD1-CD2 4.3Å; I72-F121 HydrophobicContact CD1-CG 4.13Å; I72-F121 HydrophobicContact CG1-CD1 4.43Å; I72-F121 HydrophobicContact CG1-CD2 4.21Å; I72-F121 HydrophobicContact CG1-CE1 4.48Å; I72-F121 HydrophobicContact CG1-CE2 4.27Å; I72-F121 HydrophobicContact CG1-CG 4.29Å; I72-F121 HydrophobicContact CG1-CZ 4.41Å; I72-F121 HydrophobicContact CG2-CD2 4.27Å; I72-F121 HydrophobicContact CG2-CE2 3.65Å; I72-F121 HydrophobicContact CG2-CZ 3.88Å; F87-F121 AromaticContact CD2-CD2 3.79Å; F87-F121 HydrophobicContact CD2-CD2 3.79Å; F87-F121 HydrophobicContact CD2-CE2 4.17Å; F87-F121 HydrophobicContact CE2-CD2 4.08Å; F87-F121 HydrophobicContact CE2-CE2 4.28Å; F87-F121 HydrophobicContact CG-CD2 4.31Å; F121-R125 HydrophobicContact CD2-CB 4.36Å; F121-R125 HydrophobicContact CE2-CB 4.21Å; F121-Q126 HydrophobicContact CE2-CB 4.1Å; F121-Q126 HydrophobicContact CZ-CB 4.33Å | ||
| 122 | K | 96 | Very high | 97.4 | Very high | 112 Ų | 112 | 49.5 Ų | 49.5 | 49% | 0.487 | 24% | 0.243 | S | C | . | . | trans | -132.9 | 146.9 | 170.3 | -66.3 | -170.4 | 179.2 | -176 | 0 | 108.3 | G120 G124 R125 | G120-K122 PolarHBondContact O-N 3.49Å; K122-G124 PolarHBondContact O-N 3.17Å; K122-R125 HydrophobicContact CB-CG 4.39Å; K122-R125 VanDerWaalsContact O-CB 3.25Å; K122-R125 WeakPolarHBondContact O-CB 3.4Å; K122-R125 VanDerWaalsContact O-CG 3.3Å; K122-R125 WeakPolarHBondContact O-CG 3.45Å; K122-R125 PolarHBondContact O-N 3.34Å | ||
| 123 | E | 96 | Very high | 97.3 | Very high | 148 Ų | 148 | 45.9 Ų | 45.9 | 69% | 0.692 | 23% | 0.225 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -53.4 | 137.5 | 178.6 | -171.8 | 54 | -141.4 | 0 | 0 | 111.4 | Q126 | E123-Q126 PolarHBondContact OE1-NE2 2.66Š|
| 124 | G | 96.8 | Very high | 97.2 | Very high | 35 Ų | 35 | 46.1 Ų | 46.1 | 36% | 0.361 | 23% | 0.228 | S | C | . | . | T | Hydrogen-bonded Turn | trans | 91.6 | -17.5 | -173.9 | 0 | 0 | 0 | 0 | 0 | 114.5 | K122 Q126 Y127 | K122-G124 PolarHBondContact O-N 3.17Å; G124-Q126 VanDerWaalsContact C-N 3.27Å; G124-Q126 VanDerWaalsContact C-OE1 3.24Å; G124-Q126 PolarHBondContact O-N 2.85Å; G124-Y127 PolarHBondContact O-N 3.33Å |
| 125 | R | 97.8 | Very high | 97.2 | Very high | 32 Ų | 32 | 41.6 Ų | 41.6 | 12% | 0.121 | 21% | 0.212 | C | C | . | . | T | Hydrogen-bonded Turn | trans | -74.4 | -17.1 | 177.8 | -64.3 | -168 | 68.2 | -118.1 | -10.3 | 113.6 | D24 F87 D118 G120 F121 K122 Y127 | D24-R125 IonicContact OD2-CZ 2.73Å; D24-R125 IonicContact OD2-NE 2.98Å; D24-R125 PolarHBondContact OD2-NE 2.93Å; D24-R125 IonicContact OD2-NH2 2.81Å; F87-R125 HydrophobicContact CE2-CB 4.24Å; F87-R125 WeakPolarHBondContact CE2-O 3.24Å; F87-R125 HydrophobicContact CZ-CB 4.21Å; D118-R125 IonicContact OD1-CZ 2.74Å; D118-R125 IonicContact OD1-NH1 3.17Å; D118-R125 PolarHBondContact OD1-NH1 3.37Å; D118-R125 IonicContact OD1-NH2 3.27Å; D118-R125 IonicContact OD2-CZ 3.05Å; D118-R125 IonicContact OD2-NH1 3.96Å; D118-R125 PolarHBondContact OD2-NH1 2.98Å; D118-R125 IonicContact OD2-NH2 3.07Å; D118-R125 PolarHBondContact OD2-NH2 3.4Å; G120-R125 PolarHBondContact O-NH1 3.15Å; F121-R125 HydrophobicContact CD2-CB 4.36Å; F121-R125 HydrophobicContact CE2-CB 4.21Å; K122-R125 HydrophobicContact CB-CG 4.39Å; K122-R125 VanDerWaalsContact O-CB 3.25Å; K122-R125 WeakPolarHBondContact O-CB 3.4Å; K122-R125 VanDerWaalsContact O-CG 3.3Å; K122-R125 WeakPolarHBondContact O-CG 3.45Å; K122-R125 PolarHBondContact O-N 3.34Å; R125-Y127 PolarHBondContact O-N 3.17Å |
| 126 | Q | 98.3 | Very high | 97.1 | Very high | 19 Ų | 19 | 45 Ų | 45 | 9% | 0.089 | 23% | 0.233 | C | C | . | . | T | Hydrogen-bonded Turn | trans | -66.2 | -17.9 | 172 | 73.5 | -84.4 | 32.9 | 0 | 0 | 112.5 | I72 G74 L75 F121 E123 G124 | I72-Q126 HydrophobicContact CG2-CB 3.75Å; G74-Q126 CarbonylContact C-O 3.5Å; G74-Q126 VanDerWaalsContact CA-O 3.29Å; G74-Q126 WeakPolarHBondContact CA-O 3.3Å; L75-Q126 PolarHBondContact N-O 2.58Å; F121-Q126 HydrophobicContact CE2-CB 4.1Å; F121-Q126 HydrophobicContact CZ-CB 4.33Å; E123-Q126 PolarHBondContact OE1-NE2 2.66Å; G124-Q126 VanDerWaalsContact C-N 3.27Å; G124-Q126 VanDerWaalsContact C-OE1 3.24Å; G124-Q126 PolarHBondContact O-N 2.85Å |
| 127 | Y | 98.6 | Very high | 97 | Very high | 62 Ų | 62 | 49.3 Ų | 49.3 | 24% | 0.243 | 25% | 0.249 | C | C | . | . | B | Isolated β-bridge | trans | -89.9 | 135.4 | -178.4 | -59.8 | -60.2 | 0 | 0 | 0 | 112.8 | L75 K77 K80 G124 R125 | L75-Y127 HydrophobicContact CB-CD1 4.17Å; L75-Y127 HydrophobicContact CB-CE1 4.32Å; L75-Y127 HydrophobicContact CD1-CE1 4.47Å; L75-Y127 CarbonylContact O-C 3.49Å; L75-Y127 WeakPolarHBondContact O-CA 2.93Å; K77-Y127 HydrophobicContact CB-CG 4.47Å; K77-Y127 HydrophobicContact CG-CG 4.31Å; K80-Y127 HydrophobicContact CD-CE1 3.78Å; G124-Y127 PolarHBondContact O-N 3.33Å; R125-Y127 PolarHBondContact O-N 3.17Å |
| 128 | G | 97.7 | Very high | 96.9 | Very high | 4 Ų | 4 | 49.8 Ų | 49.8 | 4% | 0.041 | 25% | 0.251 | C | S | . | . | trans | -53.4 | 143.6 | 166.8 | 0 | 0 | 0 | 0 | 0 | 112.1 | L75 G133 G134 | L75-G128 PolarHBondContact O-N 2.83Å; G128-G133 CarbonylContact C-O 3.52Å; G128-G133 WeakPolarHBondContact CA-O 3.16Å; G128-G134 CarbonylContact C-O 3.57Å; G128-G134 WeakPolarHBondContact CA-O 3.32Å | ||
| 129 | R | 97.8 | Very high | 96.7 | Very high | 93 Ų | 93 | 50.2 Ų | 50.2 | 35% | 0.351 | 25% | 0.253 | S | S | . | . | trans | -107.2 | 6 | -176 | -59.9 | -179.8 | -175.6 | 169 | -4.6 | 113.6 | D24 H26 G134 V136 | D24-R129 IonicContact OD1-CZ 3.18Å; D24-R129 IonicContact OD1-NH1 3.15Å; D24-R129 PolarHBondContact OD1-NH1 2.98Å; D24-R129 IonicContact OD1-NH2 3.15Å; D24-R129 PolarHBondContact OD1-NH2 3.4Å; D24-R129 VanDerWaalsContact OD1-NH2 3.15Å; D24-R129 IonicContact OD2-CZ 3.96Å; D24-R129 IonicContact OD2-NH1 2.74Å; D24-R129 IonicContact OD2-NH2 2.83Å; D24-R129 PolarHBondContact OD2-NH2 2.82Å; H26-R129 PolarHBondContact ND1-NH1 2.84Å; R129-G134 PolarHBondContact N-O 3.46Å; R129-G134 VanDerWaalsContact N-O 3.15Å; R129-V136 HydrophobicContact CB-CG2 4.07Å; R129-V136 WeakPolarHBondContact O-CG2 3.44Å | ||
| 130 | G | 96.8 | Very high | 96.6 | Very high | 10 Ų | 10 | 56.3 Ų | 56.3 | 10% | 0.103 | 27% | 0.273 | C | S | . | . | S | Bend | trans | -65.1 | 153.6 | 170.3 | 0 | 0 | 0 | 0 | 0 | 110.9 | S132 G133 G134 E139 | G130-S132 PolarHBondContact O-N 3.15Å; G130-G133 PolarHBondContact O-N 3.09Å; G130-G134 WeakPolarHBondContact CA-O 3.17Å; G130-G134 PolarHBondContact N-O 2.94Å; G130-E139 WeakPolarHBondContact CA-OE1 3.27Å |
| 131 | K | 96.3 | Very high | 96.5 | Very high | 197 Ų | 197 | 56.9 Ų | 56.9 | 86% | 0.857 | 27% | 0.268 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -61.3 | -32.9 | -179.9 | -66.8 | -175.3 | 179.4 | -178.2 | 0 | 111.9 | G133 E139 | K131-G133 VanDerWaalsContact C-N 3.27Å; K131-G133 PolarHBondContact O-N 3.21Å; K131-E139 PolarHBondContact N-OE1 2.79Å |
| 132 | S | 95.2 | Very high | 96.4 | Very high | 43 Ų | 43 | 62.9 Ų | 62.9 | 30% | 0.301 | 30% | 0.296 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -82.8 | 0.4 | 178.1 | 97.8 | 0 | 0 | 0 | 0 | 113.6 | G130 E139 K153 | G130-S132 PolarHBondContact O-N 3.15Å; S132-E139 WeakPolarHBondContact CB-OE1 3.47Å; S132-E139 PolarHBondContact N-OE1 3.29Å; S132-E139 PolarHBondContact OG-OE1 3.16Å; S132-K153 WeakPolarHBondContact OG-CG 3.37Å |
| 133 | G | 96.5 | Very high | 96.4 | Very high | 3 Ų | 3 | 61.8 Ų | 61.8 | 3% | 0.031 | 30% | 0.296 | C | S | . | . | S | Bend | trans | 100.6 | -26.2 | -176.6 | 0 | 0 | 0 | 0 | 0 | 115.2 | D76 K77 G128 G130 K131 | D76-G133 WeakPolarHBondContact CA-O 3.34Å; K77-G133 PolarHBondContact N-O 2.99Å; G128-G133 CarbonylContact C-O 3.52Å; G128-G133 WeakPolarHBondContact CA-O 3.16Å; G130-G133 PolarHBondContact O-N 3.09Å; K131-G133 VanDerWaalsContact C-N 3.27Å; K131-G133 PolarHBondContact O-N 3.21Å |
| 134 | G | 97.2 | Very high | 96.3 | Very high | 7 Ų | 7 | 61.4 Ų | 61.4 | 7% | 0.072 | 29% | 0.289 | C | S | . | . | S | Bend | trans | -77.2 | -161.2 | 179.8 | 0 | 0 | 0 | 0 | 0 | 113.7 | D76 G128 R129 G130 | D76-G134 PolarHBondContact OD2-N 3.31Å; G128-G134 CarbonylContact C-O 3.57Å; G128-G134 WeakPolarHBondContact CA-O 3.32Å; R129-G134 PolarHBondContact N-O 3.46Å; R129-G134 VanDerWaalsContact N-O 3.15Å; G130-G134 WeakPolarHBondContact CA-O 3.17Å; G130-G134 PolarHBondContact N-O 2.94Å |
| 135 | Q | 97.8 | Very high | 96.3 | Very high | 18 Ų | 18 | 60.9 Ų | 60.9 | 8% | 0.084 | 28% | 0.278 | C | S | . | . | trans | -75.8 | 145.6 | 173.7 | -58 | -165.3 | -80.5 | 0 | 0 | 111.1 | Y45 C83 G84 F85 R137 D138 | Y45-Q135 PolarHBondContact OH-NE2 3.09Å; C83-Q135 WeakPolarHBondContact O-CG 3.44Å; C83-Q135 PolarHBondContact O-OE1 3.47Å; G84-Q135 PolarHBondContact O-OE1 3.06Å; F85-Q135 VanDerWaalsContact CD1-CD 3.45Å; F85-Q135 HydrophobicContact CD1-CG 3.7Å; F85-Q135 HydrophobicContact CE1-CG 4.09Å; Q135-R137 HydrophobicContact CB-CG 3.98Å; Q135-R137 PolarHBondContact O-N 2.86Å; Q135-R137 VanDerWaalsContact O-N 3.16Å; Q135-R137 VanDerWaalsContact OE1-CZ 3.31Å; Q135-D138 PolarHBondContact O-N 3.46Å | ||
| 136 | V | 96.8 | Very high | 96.2 | Very high | 74 Ų | 74 | 63.1 Ų | 63.1 | 45% | 0.448 | 30% | 0.297 | S | S | . | . | H | α-helix | trans | -54.7 | -37.2 | 178.1 | 177.8 | 0 | 0 | 0 | 0 | 112 | R129 D138 E139 Y140 | R129-V136 HydrophobicContact CB-CG2 4.07Å; R129-V136 WeakPolarHBondContact O-CG2 3.44Å; V136-D138 VanDerWaalsContact C-N 3.27Å; V136-D138 PolarHBondContact O-N 3.28Å; V136-E139 VanDerWaalsContact O-CB 3.3Å; V136-E139 WeakPolarHBondContact O-CB 3.26Å; V136-E139 PolarHBondContact O-N 3.45Å; V136-Y140 HydrophobicContact CG1-CD2 4.42Å; V136-Y140 HydrophobicContact CG1-CE2 4Å; V136-Y140 WeakPolarHBondContact O-CD2 3.37Å |
| 137 | R | 95.3 | Very high | 96.1 | Very high | 95 Ų | 95 | 63.2 Ų | 63.2 | 36% | 0.358 | 30% | 0.301 | S | S | . | . | H | α-helix | trans | -62.9 | -31.6 | 177.5 | 65.8 | 172.6 | 174.3 | 165.8 | -9.7 | 113.9 | N48 G84 Q135 E139 R141 | N48-R137 PolarHBondContact OD1-NH1 3.07Å; G84-R137 PolarHBondContact O-NH2 3.31Å; Q135-R137 HydrophobicContact CB-CG 3.98Å; Q135-R137 PolarHBondContact O-N 2.86Å; Q135-R137 VanDerWaalsContact O-N 3.16Å; Q135-R137 VanDerWaalsContact OE1-CZ 3.31Å; R137-E139 PolarHBondContact O-N 3.43Å; R137-R141 PolarHBondContact O-N 3.21Å |
| 138 | D | 96.4 | Very high | 95.9 | Very high | 13 Ų | 13 | 60.6 Ų | 60.6 | 7% | 0.07 | 29% | 0.291 | C | S | . | . | H | α-helix | trans | -78.9 | -9.4 | -178.3 | -68.6 | -44.8 | 0 | 0 | 0 | 111.5 | Q135 V136 R141 R148 G152 K153 | Q135-D138 PolarHBondContact O-N 3.46Å; V136-D138 VanDerWaalsContact C-N 3.27Å; V136-D138 PolarHBondContact O-N 3.28Å; D138-R141 IonicContact OD1-NE 3.64Å; D138-R148 IonicContact OD1-NH1 2.66Å; D138-R148 IonicContact OD2-NH1 2.82Å; D138-R148 PolarHBondContact OD2-NH1 3.15Å; D138-R148 VanDerWaalsContact OD2-NH1 3.17Å; D138-G152 WeakPolarHBondContact O-CA 3.34Å; D138-K153 PolarHBondContact O-N 2.85Å; D138-K153 VanDerWaalsContact O-N 3.11Å |
| 139 | E | 95.4 | Very high | 95.8 | Very high | 14 Ų | 14 | 62.5 Ų | 62.5 | 7% | 0.065 | 31% | 0.31 | C | S | . | . | H | α-helix | trans | -71.6 | -44.2 | 171.9 | -60.2 | -70.6 | 177.7 | 0 | 0 | 111.8 | G130 K131 S132 V136 R137 K153 L154 | G130-E139 WeakPolarHBondContact CA-OE1 3.27Å; K131-E139 PolarHBondContact N-OE1 2.79Å; S132-E139 WeakPolarHBondContact CB-OE1 3.47Å; S132-E139 PolarHBondContact N-OE1 3.29Å; S132-E139 PolarHBondContact OG-OE1 3.16Å; V136-E139 VanDerWaalsContact O-CB 3.3Å; V136-E139 WeakPolarHBondContact O-CB 3.26Å; V136-E139 PolarHBondContact O-N 3.45Å; R137-E139 PolarHBondContact O-N 3.43Å; E139-K153 PolarHBondContact O-N 2.82Å; E139-K153 VanDerWaalsContact OE2-CB 3.24Å; E139-K153 WeakPolarHBondContact OE2-CB 3.47Å; E139-L154 PolarHBondContact O-N 2.74Å; E139-L154 VanDerWaalsContact O-N 3.15Å |
| 140 | Y | 94.3 | Very high | 95.6 | Very high | 147 Ų | 147 | 58.2 Ų | 58.2 | 58% | 0.576 | 30% | 0.295 | S | S | * | . | H | α-helix | trans | -100.1 | -6.5 | -167.8 | -59.8 | -76.4 | 0 | 0 | 0 | 114.1 | V136 Q142 L154 | V136-Y140 HydrophobicContact CG1-CD2 4.42Å; V136-Y140 HydrophobicContact CG1-CE2 4Å; V136-Y140 WeakPolarHBondContact O-CD2 3.37Å; Y140-Q142 PolarHBondContact O-N 2.69Å; Y140-L154 HydrophobicContact CD1-CD1 3.6Å; Y140-L154 HydrophobicContact CE1-CD1 3.7Å |
| 141 | R | 94.7 | Very high | 95.5 | Very high | 35 Ų | 35 | 61.6 Ų | 61.6 | 13% | 0.132 | 31% | 0.305 | C | S | . | . | trans | -62.8 | 130.3 | -178.9 | -168.1 | 168.6 | 59.8 | 73.4 | 10.3 | 111.4 | R137 D138 D143 D145 G150 G152 | R137-R141 PolarHBondContact O-N 3.21Å; D138-R141 IonicContact OD1-NE 3.64Å; R141-D143 WeakPolarHBondContact CD-OD2 3.11Å; R141-D143 WeakPolarHBondContact CG-OD1 3.16Å; R141-D143 IonicContact CZ-OD2 3.78Å; R141-D143 IonicContact NE-OD2 3.99Å; R141-D143 PolarHBondContact NH1-O 3.37Å; R141-D143 IonicContact NH1-OD2 2.79Å; R141-D143 PolarHBondContact NH1-OD2 3.4Å; R141-D145 VanDerWaalsContact NH1-N 3.19Å; R141-G150 PolarHBondContact NH1-O 3.14Å; R141-G150 PolarHBondContact NH2-O 3.37Å; R141-G152 WeakPolarHBondContact O-CA 3.37Å; R141-G152 PolarHBondContact O-N 3.18Å; R141-G152 VanDerWaalsContact O-N 3.14Å | ||
| 142 | Q | 93.6 | Very high | 95.4 | Very high | 159 Ų | 159 | 52.3 Ų | 52.3 | 74% | 0.743 | 27% | 0.265 | S | S | * | . | trans | -98 | -29.9 | -176.9 | -65.3 | -173.3 | -1.5 | 0 | 0 | 113.2 | Y140 Y151 | Y140-Q142 PolarHBondContact O-N 2.69Å; Q142-Y151 VanDerWaalsContact O-CD1 3.31Å; Q142-Y151 WeakPolarHBondContact O-CD1 3.31Å | ||
| 143 | D | 94.3 | Very high | 95.2 | Very high | 90 Ų | 90 | 52.9 Ų | 52.9 | 48% | 0.481 | 26% | 0.262 | S | S | . | . | S | Bend | trans | -67.6 | 160.4 | 177.2 | 55 | -73.7 | 0 | 0 | 0 | 112.1 | R141 Y151 | R141-D143 WeakPolarHBondContact CD-OD2 3.11Å; R141-D143 WeakPolarHBondContact CG-OD1 3.16Å; R141-D143 IonicContact CZ-OD2 3.78Å; R141-D143 IonicContact NE-OD2 3.99Å; R141-D143 PolarHBondContact NH1-O 3.37Å; R141-D143 IonicContact NH1-OD2 2.79Å; R141-D143 PolarHBondContact NH1-OD2 3.4Å; D143-Y151 WeakPolarHBondContact O-CD1 2.89Å |
| 144 | Y | 94.5 | Very high | 94.9 | Very high | 139 Ų | 139 | 56 Ų | 56 | 55% | 0.545 | 28% | 0.278 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -92.8 | 125.6 | 170.5 | -175 | -95.9 | 0 | 0 | 0 | 109 | P146 Y151 | Y144-P146 HydrophobicContact CE1-CB 4.04Å; Y144-P146 HydrophobicContact CE1-CG 4.32Å; Y144-Y151 HydrophobicContact CD2-CD1 4.33Å; Y144-Y151 AromaticContact CD2-CD2 3.68Å; Y144-Y151 HydrophobicContact CD2-CD2 3.68Å; Y144-Y151 HydrophobicContact CD2-CE1 4.26Å; Y144-Y151 AromaticContact CD2-CE2 3.59Å; Y144-Y151 HydrophobicContact CD2-CE2 3.59Å; Y144-Y151 HydrophobicContact CD2-CG 4.06Å; Y144-Y151 AromaticContact CD2-CZ 3.89Å; Y144-Y151 HydrophobicContact CE2-CD2 4.39Å; Y144-Y151 HydrophobicContact CE2-CE2 4.38Å; Y144-Y151 HydrophobicContact CG-CE1 4.41Å; Y144-Y151 HydrophobicContact CG-CE2 4.38Å |
| 145 | D | 96.3 | Very high | 94.6 | Very high | 24 Ų | 24 | 56.7 Ų | 56.7 | 13% | 0.128 | 28% | 0.282 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -135 | 106.4 | 176.2 | -179.4 | -14.3 | 0 | 0 | 0 | 108.1 | R111 R141 A147 R148 G149 G150 | R111-D145 IonicContact CZ-OD2 3.69Å; R111-D145 VanDerWaalsContact CZ-OD2 3.23Å; R111-D145 VanDerWaalsContact NH1-CG 3.29Å; R111-D145 IonicContact NH1-OD1 2.64Å; R111-D145 PolarHBondContact NH1-OD1 2.89Å; R111-D145 VanDerWaalsContact NH1-OD1 3.07Å; R111-D145 IonicContact NH1-OD2 2.91Å; R111-D145 PolarHBondContact NH1-OD2 3.28Å; R111-D145 IonicContact NH2-OD2 3.34Å; R111-D145 PolarHBondContact NH2-OD2 2.95Å; R141-D145 VanDerWaalsContact NH1-N 3.19Å; D145-A147 VanDerWaalsContact C-N 3.26Å; D145-A147 PolarHBondContact O-N 2.88Å; D145-A147 WeakPolarHBondContact OD1-CB 3.41Å; D145-A147 PolarHBondContact OD1-N 3.11Å; D145-R148 HydrophobicContact CB-CB 3.91Å; D145-R148 HydrophobicContact CB-CG 4.15Å; D145-R148 CarbonylContact O-C 3.19Å; D145-R148 WeakPolarHBondContact O-CA 3.49Å; D145-R148 PolarHBondContact O-N 3.06Å; D145-R148 PolarHBondContact OD1-N 3.35Å; D145-R148 WeakPolarHBondContact OD2-CG 3.34Å; D145-G149 PolarHBondContact O-N 3.45Å; D145-G150 PolarHBondContact N-O 3.2Å; D145-G150 WeakPolarHBondContact O-CA 3.3Å; D145-G150 PolarHBondContact O-N 2.87Å |
| 146 | P | 96.1 | Very high | 94.1 | Very high | 80 Ų | 80 | 60.4 Ų | 60.4 | 52% | 0.519 | 30% | 0.3 | S | S | . | . | G | 310 helix | trans | -64.1 | -32.5 | -176.7 | 25.1 | -32.6 | 0 | 0 | 0 | 112.2 | Y144 R148 G149 | Y144-P146 HydrophobicContact CE1-CB 4.04Å; Y144-P146 HydrophobicContact CE1-CG 4.32Å; P146-R148 PolarHBondContact O-N 3.16Å; P146-R148 VanDerWaalsContact O-N 3.16Å; P146-G149 PolarHBondContact O-N 3.2Å |
| 147 | A | 95.9 | Very high | 93.6 | Very high | 20 Ų | 20 | 62.3 Ų | 62.3 | 17% | 0.165 | 30% | 0.304 | C | S | . | . | G | 310 helix | trans | -71.8 | -5.3 | 175.4 | 0 | 0 | 0 | 0 | 0 | 112.9 | F51 D145 | F51-A147 WeakPolarHBondContact CB-O 3.32Å; F51-A147 WeakPolarHBondContact CG-O 3.47Å; F51-A147 PolarHBondContact N-O 3.47Å; D145-A147 VanDerWaalsContact C-N 3.26Å; D145-A147 PolarHBondContact O-N 2.88Å; D145-A147 WeakPolarHBondContact OD1-CB 3.41Å; D145-A147 PolarHBondContact OD1-N 3.11Å |
| 148 | R | 96.1 | Very high | 93.1 | Very high | 8 Ų | 8 | 63.5 Ų | 63.5 | 3% | 0.03 | 31% | 0.313 | C | S | . | . | G | 310 helix | trans | -119.8 | 20.9 | 175.8 | -66.9 | -73.5 | -179.2 | 167.7 | -18.6 | 113 | L49 F51 C83 G84 D138 D145 P146 G150 | L49-R148 PolarHBondContact O-NE 3.39Å; L49-R148 PolarHBondContact O-NH2 3.31Å; F51-R148 VanDerWaalsContact CE1-CD 3.44Å; F51-R148 VanDerWaalsContact CE2-O 3.23Å; F51-R148 WeakPolarHBondContact CE2-O 3.42Å; F51-R148 HydrophobicContact CZ-CB 4.38Å; C83-R148 PolarHBondContact O-NH1 2.77Å; G84-R148 PolarHBondContact O-NH1 3.36Å; G84-R148 PolarHBondContact O-NH2 2.79Å; D138-R148 IonicContact OD1-NH1 2.66Å; D138-R148 IonicContact OD2-NH1 2.82Å; D138-R148 PolarHBondContact OD2-NH1 3.15Å; D138-R148 VanDerWaalsContact OD2-NH1 3.17Å; D145-R148 HydrophobicContact CB-CB 3.91Å; D145-R148 HydrophobicContact CB-CG 4.15Å; D145-R148 CarbonylContact O-C 3.19Å; D145-R148 WeakPolarHBondContact O-CA 3.49Å; D145-R148 PolarHBondContact O-N 3.06Å; D145-R148 PolarHBondContact OD1-N 3.35Å; D145-R148 WeakPolarHBondContact OD2-CG 3.34Å; P146-R148 PolarHBondContact O-N 3.16Å; P146-R148 VanDerWaalsContact O-N 3.16Å; R148-G150 PolarHBondContact O-N 3.4Å |
| 149 | G | 93.7 | Very high | 92.3 | Very high | 43 Ų | 43 | 67.9 Ų | 67.9 | 44% | 0.443 | 33% | 0.329 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 76.2 | 17.7 | 177.5 | 0 | 0 | 0 | 0 | 0 | 115 | D145 P146 | D145-G149 PolarHBondContact O-N 3.45Å; P146-G149 PolarHBondContact O-N 3.2Å |
| 150 | G | 95 | Very high | 91.5 | Very high | 4 Ų | 4 | 71 Ų | 71 | 4% | 0.041 | 35% | 0.352 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | 105.2 | -126.5 | 172.8 | 0 | 0 | 0 | 0 | 0 | 113.5 | R141 D145 R148 | R141-G150 PolarHBondContact NH1-O 3.14Å; R141-G150 PolarHBondContact NH2-O 3.37Å; D145-G150 PolarHBondContact N-O 3.2Å; D145-G150 WeakPolarHBondContact O-CA 3.3Å; D145-G150 PolarHBondContact O-N 2.87Å; R148-G150 PolarHBondContact O-N 3.4Å |
| 151 | Y | 94.7 | Very high | 90.6 | Very high | 81 Ų | 81 | 68.9 Ų | 68.9 | 32% | 0.318 | 36% | 0.355 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -79.6 | 159.1 | 174.5 | -70.3 | -70.8 | 0 | 0 | 0 | 111.6 | Q142 D143 Y144 R159 | Q142-Y151 VanDerWaalsContact O-CD1 3.31Å; Q142-Y151 WeakPolarHBondContact O-CD1 3.31Å; D143-Y151 WeakPolarHBondContact O-CD1 2.89Å; Y144-Y151 HydrophobicContact CD2-CD1 4.33Å; Y144-Y151 AromaticContact CD2-CD2 3.68Å; Y144-Y151 HydrophobicContact CD2-CD2 3.68Å; Y144-Y151 HydrophobicContact CD2-CE1 4.26Å; Y144-Y151 AromaticContact CD2-CE2 3.59Å; Y144-Y151 HydrophobicContact CD2-CE2 3.59Å; Y144-Y151 HydrophobicContact CD2-CG 4.06Å; Y144-Y151 AromaticContact CD2-CZ 3.89Å; Y144-Y151 HydrophobicContact CE2-CD2 4.39Å; Y144-Y151 HydrophobicContact CE2-CE2 4.38Å; Y144-Y151 HydrophobicContact CG-CE1 4.41Å; Y144-Y151 HydrophobicContact CG-CE2 4.38Å; Y151-R159 VanDerWaalsContact CD1-NH2 3.3Å; Y151-R159 VanDerWaalsContact CZ-CZ 3.48Å |
| 152 | G | 93.3 | Very high | 89.4 | Confident | 1 Ų | 1 | 74.1 Ų | 74.1 | 1% | 0.01 | 38% | 0.381 | C | S | . | . | trans | -62 | 157.7 | 168 | 0 | 0 | 0 | 0 | 0 | 112.3 | D138 R141 L154 A155 Q156 | D138-G152 WeakPolarHBondContact O-CA 3.34Å; R141-G152 WeakPolarHBondContact O-CA 3.37Å; R141-G152 PolarHBondContact O-N 3.18Å; R141-G152 VanDerWaalsContact O-N 3.14Å; G152-L154 PolarHBondContact O-N 3.35Å; G152-A155 PolarHBondContact O-N 3.01Å; G152-Q156 PolarHBondContact O-N 2.74Å | ||
| 153 | K | 91.4 | Very high | 87.9 | Confident | 55 Ų | 55 | 76.8 Ų | 76.8 | 24% | 0.239 | 38% | 0.384 | C | S | . | . | H | α-helix | trans | -61.7 | -41.6 | -166.4 | -62.9 | -68.3 | 169.1 | -155.8 | 0 | 114 | S132 D138 E139 Q156 Q157 | S132-K153 WeakPolarHBondContact OG-CG 3.37Å; D138-K153 PolarHBondContact O-N 2.85Å; D138-K153 VanDerWaalsContact O-N 3.11Å; E139-K153 PolarHBondContact O-N 2.82Å; E139-K153 VanDerWaalsContact OE2-CB 3.24Å; E139-K153 WeakPolarHBondContact OE2-CB 3.47Å; K153-Q156 PolarHBondContact O-N 2.85Å; K153-Q157 WeakPolarHBondContact O-CG 3.24Å; K153-Q157 PolarHBondContact O-N 3.15Å |
| 154 | L | 90.6 | Very high | 85.9 | Confident | 70 Ų | 70 | 77.7 Ų | 77.7 | 37% | 0.366 | 40% | 0.395 | S | S | . | . | H | α-helix | trans | -65.1 | -45.2 | 176.9 | -65.2 | 177.2 | 0 | 0 | 0 | 111 | E139 Y140 G152 Q156 Q157 H158 | E139-L154 PolarHBondContact O-N 2.74Å; E139-L154 VanDerWaalsContact O-N 3.15Å; Y140-L154 HydrophobicContact CD1-CD1 3.6Å; Y140-L154 HydrophobicContact CE1-CD1 3.7Å; G152-L154 PolarHBondContact O-N 3.35Å; L154-Q156 VanDerWaalsContact C-N 3.31Å; L154-Q156 PolarHBondContact O-N 3.38Å; L154-Q157 WeakPolarHBondContact O-CB 3.31Å; L154-Q157 PolarHBondContact O-N 3.34Å; L154-H158 PolarHBondContact O-CD2 2.77Å; L154-H158 PolarHBondContact O-N 3.07Å |
| 155 | A | 90.3 | Very high | 84 | Confident | 20 Ų | 20 | 78.3 Ų | 78.3 | 17% | 0.165 | 41% | 0.407 | C | S | . | . | H | α-helix | trans | -64 | -35.9 | 177.4 | 0 | 0 | 0 | 0 | 0 | 112.3 | G152 R159 | G152-A155 PolarHBondContact O-N 3.01Å; A155-R159 WeakPolarHBondContact O-CB 3.45Å; A155-R159 VanDerWaalsContact O-CG 3.31Å; A155-R159 WeakPolarHBondContact O-CG 3.49Å; A155-R159 PolarHBondContact O-N 3.26Å |
| 156 | Q | 87.6 | Confident | 82.1 | Confident | 96 Ų | 96 | 82.6 Ų | 82.6 | 45% | 0.449 | 44% | 0.439 | S | S | . | . | H | α-helix | trans | -63.9 | -42.4 | 173.7 | -173.9 | 173 | 37.4 | 0 | 0 | 111.5 | G152 K153 L154 S160 | G152-Q156 PolarHBondContact O-N 2.74Å; K153-Q156 PolarHBondContact O-N 2.85Å; L154-Q156 VanDerWaalsContact C-N 3.31Å; L154-Q156 PolarHBondContact O-N 3.38Å; Q156-S160 WeakPolarHBondContact O-CB 3.5Å; Q156-S160 PolarHBondContact O-N 3.16Å; Q156-S160 PolarHBondContact O-OG 3.03Å |
| 157 | Q | 85.9 | Confident | 79.7 | Confident | 115 Ų | 115 | 91.7 Ų | 91.7 | 54% | 0.537 | 47% | 0.471 | S | S | . | . | H | α-helix | trans | -63.4 | -50.7 | 176.2 | -74.1 | 174.6 | -11.4 | 0 | 0 | 111.5 | K153 L154 R159 S160 T161 | K153-Q157 WeakPolarHBondContact O-CG 3.24Å; K153-Q157 PolarHBondContact O-N 3.15Å; L154-Q157 WeakPolarHBondContact O-CB 3.31Å; L154-Q157 PolarHBondContact O-N 3.34Å; Q157-R159 VanDerWaalsContact C-N 3.35Å; Q157-R159 PolarHBondContact O-N 3.39Å; Q157-S160 WeakPolarHBondContact CA-OG 3.48Å; Q157-S160 PolarHBondContact O-N 2.94Å; Q157-S160 VanDerWaalsContact O-N 3.07Å; Q157-S160 PolarHBondContact O-OG 2.66Å; Q157-T161 PolarHBondContact O-N 3.24Å; Q157-T161 PolarHBondContact O-OG1 3.34Å |
| 158 | H | 85.2 | Confident | 78.9 | Confident | 120 Ų | 120 | 95.3 Ų | 95.3 | 56% | 0.556 | 49% | 0.487 | S | S | * | . | H | α-helix | trans | -55.9 | -46.3 | 177.2 | -80.7 | -74.9 | 0 | 0 | 0 | 112.5 | L154 S160 T161 E162 | L154-H158 PolarHBondContact O-CD2 2.77Å; L154-H158 PolarHBondContact O-N 3.07Å; H158-S160 VanDerWaalsContact C-N 3.3Å; H158-S160 PolarHBondContact O-N 3.18Å; H158-T161 WeakPolarHBondContact CA-OG1 3.42Å; H158-T161 PolarHBondContact O-N 3.36Å; H158-T161 PolarHBondContact O-OG1 3.06Å; H158-E162 WeakPolarHBondContact O-CG 3.39Å; H158-E162 PolarHBondContact O-N 3.07Å; H158-E162 VanDerWaalsContact O-N 3.07Å |
| 159 | R | 80.4 | Confident | 78 | Confident | 105 Ų | 105 | 99.9 Ų | 99.9 | 40% | 0.396 | 51% | 0.511 | S | S | . | . | H | α-helix | trans | -66.6 | -30.6 | 177.6 | -69.7 | 179.9 | -145.4 | -91.6 | 0.2 | 113.3 | Y151 A155 Q157 | Y151-R159 VanDerWaalsContact CD1-NH2 3.3Å; Y151-R159 VanDerWaalsContact CZ-CZ 3.48Å; A155-R159 WeakPolarHBondContact O-CB 3.45Å; A155-R159 VanDerWaalsContact O-CG 3.31Å; A155-R159 WeakPolarHBondContact O-CG 3.49Å; A155-R159 PolarHBondContact O-N 3.26Å; Q157-R159 VanDerWaalsContact C-N 3.35Å; Q157-R159 PolarHBondContact O-N 3.39Å |
| 160 | S | 78.1 | Confident | 77.1 | Confident | 79 Ų | 79 | 103.1 Ų | 103.1 | 55% | 0.552 | 51% | 0.514 | S | S | * | . | H | α-helix | trans | -72.1 | -34.4 | 176.3 | 70.2 | 0 | 0 | 0 | 0 | 112.1 | Q156 Q157 H158 | Q156-S160 WeakPolarHBondContact O-CB 3.5Å; Q156-S160 PolarHBondContact O-N 3.16Å; Q156-S160 PolarHBondContact O-OG 3.03Å; Q157-S160 WeakPolarHBondContact CA-OG 3.48Å; Q157-S160 PolarHBondContact O-N 2.94Å; Q157-S160 VanDerWaalsContact O-N 3.07Å; Q157-S160 PolarHBondContact O-OG 2.66Å; H158-S160 VanDerWaalsContact C-N 3.3Å; H158-S160 PolarHBondContact O-N 3.18Å |
| 161 | T | 76 | Confident | 76.1 | Confident | 103 Ų | 103 | 108.9 Ų | 108.9 | 63% | 0.632 | 54% | 0.542 | S | S | * | . | H | α-helix | trans | -75.8 | -27.4 | 176.2 | 49.9 | 0 | 0 | 0 | 0 | 113.2 | Q157 H158 R163 | Q157-T161 PolarHBondContact O-N 3.24Å; Q157-T161 PolarHBondContact O-OG1 3.34Å; H158-T161 WeakPolarHBondContact CA-OG1 3.42Å; H158-T161 PolarHBondContact O-N 3.36Å; H158-T161 PolarHBondContact O-OG1 3.06Å; T161-R163 VanDerWaalsContact C-N 3.34Å |
| 162 | E | 68.9 | Low | 74.9 | Confident | 144 Ų | 144 | 110.6 Ų | 110.6 | 67% | 0.673 | 56% | 0.556 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -81.8 | -7.1 | 178.4 | -74 | 176.2 | 177.4 | 0 | 0 | 114.3 | H158 P164 | H158-E162 WeakPolarHBondContact O-CG 3.39Å; H158-E162 PolarHBondContact O-N 3.07Å; H158-E162 VanDerWaalsContact O-N 3.07Å; E162-P164 WeakPolarHBondContact O-CD 3Å |
| 163 | R | 61 | Low | 73.7 | Confident | 215 Ų | 215 | 117.9 Ų | 117.9 | 81% | 0.811 | 59% | 0.593 | S | S | * | * | trans | -103.2 | 73.9 | 169.2 | -67.4 | -171.9 | -171.5 | -174.9 | 2.2 | 110.4 | T161 N165 | T161-R163 VanDerWaalsContact C-N 3.34Å; R163-N165 PolarHBondContact O-N 3.41Å | ||
| 164 | P | 53 | Low | 72.4 | Confident | 109 Ų | 109 | 122.4 Ų | 122.4 | 71% | 0.708 | 62% | 0.618 | S | S | * | * | trans | -67.8 | 129.3 | 166.2 | 29.8 | -30.4 | 0 | 0 | 0 | 108.5 | E162 S166 | E162-P164 WeakPolarHBondContact O-CD 3Å; P164-S166 PolarHBondContact O-N 3.22Å | ||
| 165 | N | 53.7 | Low | 71 | Confident | 152 Ų | 152 | 126.5 Ų | 126.5 | 81% | 0.813 | 64% | 0.637 | S | S | * | * | trans | 5.4 | 100.3 | 168.8 | -69 | -15.2 | 0 | 0 | 0 | 116.3 | R163 F167 | R163-N165 PolarHBondContact O-N 3.41Å; N165-F167 VanDerWaalsContact C-N 3.32Å; N165-F167 PolarHBondContact O-N 3.01Å | ||
| 166 | S | 57 | Low | 69.4 | Low | 114 Ų | 114 | 135.3 Ų | 135.3 | 80% | 0.797 | 68% | 0.676 | S | S | * | * | trans | -81.9 | 84.2 | 154.1 | 58.4 | 0 | 0 | 0 | 0 | 108.8 | P164 | P164-S166 PolarHBondContact O-N 3.22Š| ||
| 167 | F | 46.5 | Very low | 67.8 | Low | 272 Ų | 272 | 138.9 Ų | 138.9 | 100% | 1.193 | 70% | 0.697 | S | S | * | * | trans | -147.3 | 0 | 156.7 | -83.1 | -73.2 | 0 | 0 | 0 | 108.5 | N165 | N165-F167 VanDerWaalsContact C-N 3.32Å; N165-F167 PolarHBondContact O-N 3.01Å |
Retrieved 167 of 167 residues in 47.3 ms
(Link to these results)