| 1 | M | 62.6 | Low | 83.5 | Confident | 231 Ų | 231 | 123.3 Ų | 123.3 | 100% | 1.138 | 63% | 0.628 | S | S | * | * | | | | 0 | -36.8 | 0 | -127.2 | 167.9 | 176.8 | 0 | 0 | 113.8 | K3 | M1-K3 PolarHBondContact O-N 3.14Š|
| 2 | M | 74.6 | Confident | 84.1 | Confident | 150 Ų | 150 | 121.3 Ų | 121.3 | 74% | 0.739 | 62% | 0.62 | S | S | * | * | H | α-helix | trans | -67.2 | -31.4 | -174.3 | -74.5 | 164.6 | 147.6 | 0 | 0 | 116.4 | S4 F5 F6 | M2-S4 VanDerWaalsContact C-N 3.32Å; M2-S4 PolarHBondContact O-N 3.39Å; M2-F5 WeakPolarHBondContact O-CB 3.16Å; M2-F5 PolarHBondContact O-N 2.93Å; M2-F5 VanDerWaalsContact O-N 3.16Å; M2-F6 HydrophobicContact CB-CD2 4.4Å; M2-F6 HydrophobicContact CB-CE2 4.19Å; M2-F6 WeakPolarHBondContact O-CD2 3.16Å; M2-F6 PolarHBondContact O-N 3.14Å; M2-F6 VanDerWaalsContact O-N 3.15Å |
| 3 | K | 76.5 | Confident | 84.4 | Confident | 192 Ų | 192 | 116.7 Ų | 116.7 | 84% | 0.835 | 61% | 0.611 | S | S | * | * | H | α-helix | trans | -61.8 | -36.2 | -176.7 | -69.3 | 179.4 | 173.8 | 178.6 | 0 | 113.7 | M1 L7 | M1-K3 PolarHBondContact O-N 3.14Å; K3-L7 PolarHBondContact O-N 3.14Å |
| 4 | S | 81.9 | Confident | 84.6 | Confident | 81 Ų | 81 | 116.2 Ų | 116.2 | 57% | 0.566 | 61% | 0.608 | S | S | * | * | H | α-helix | trans | -68.4 | -40.3 | 176.7 | -177.4 | 0 | 0 | 0 | 0 | 111.3 | M2 F6 L7 V8 | M2-S4 VanDerWaalsContact C-N 3.32Å; M2-S4 PolarHBondContact O-N 3.39Å; S4-F6 PolarHBondContact O-N 3.13Å; S4-L7 PolarHBondContact O-N 2.99Å; S4-V8 WeakPolarHBondContact O-CG2 3.27Å; S4-V8 PolarHBondContact O-N 2.75Å |
| 5 | F | 85.3 | Confident | 84.6 | Confident | 139 Ų | 139 | 112.6 Ų | 112.6 | 61% | 0.61 | 59% | 0.593 | S | S | * | * | H | α-helix | trans | -61.5 | -47 | 178.1 | -178 | -97.1 | 0 | 0 | 0 | 112 | M2 L7 V8 V9 | M2-F5 WeakPolarHBondContact O-CB 3.16Å; M2-F5 PolarHBondContact O-N 2.93Å; M2-F5 VanDerWaalsContact O-N 3.16Å; F5-L7 VanDerWaalsContact C-N 3.27Å; F5-L7 PolarHBondContact O-N 3.01Å; F5-V8 PolarHBondContact O-N 3.22Å; F5-V9 HydrophobicContact CD1-CG2 4.09Å; F5-V9 HydrophobicContact CE1-CG2 3.7Å; F5-V9 HydrophobicContact CE2-CG2 4.23Å; F5-V9 HydrophobicContact CZ-CG2 3.78Å; F5-V9 WeakPolarHBondContact O-CG2 3.43Å; F5-V9 PolarHBondContact O-N 2.77Å |
| 6 | F | 86.5 | Confident | 84.5 | Confident | 131 Ų | 131 | 111.9 Ų | 111.9 | 58% | 0.575 | 59% | 0.589 | S | S | * | * | H | α-helix | trans | -60.8 | -36.9 | 176.6 | -76.4 | -71.4 | 0 | 0 | 0 | 112.6 | M2 S4 T10 | M2-F6 HydrophobicContact CB-CD2 4.4Å; M2-F6 HydrophobicContact CB-CE2 4.19Å; M2-F6 WeakPolarHBondContact O-CD2 3.16Å; M2-F6 PolarHBondContact O-N 3.14Å; M2-F6 VanDerWaalsContact O-N 3.15Å; S4-F6 PolarHBondContact O-N 3.13Å; F6-T10 WeakPolarHBondContact O-CB 3.04Å; F6-T10 PolarHBondContact O-N 3.15Å; F6-T10 PolarHBondContact O-OG1 2.77Å |
| 7 | L | 90 | Very high | 84 | Confident | 104 Ų | 104 | 110.3 Ų | 110.3 | 55% | 0.545 | 59% | 0.587 | S | S | . | * | H | α-helix | trans | -65.9 | -45.8 | 177.7 | -170.4 | 150.3 | 0 | 0 | 0 | 111.4 | K3 S4 F5 T10 I11 | K3-L7 PolarHBondContact O-N 3.14Å; S4-L7 PolarHBondContact O-N 2.99Å; F5-L7 VanDerWaalsContact C-N 3.27Å; F5-L7 PolarHBondContact O-N 3.01Å; L7-T10 PolarHBondContact O-N 2.98Å; L7-I11 HydrophobicContact CD2-CD1 3.49Å; L7-I11 VanDerWaalsContact CD2-CD1 3.49Å; L7-I11 HydrophobicContact CD2-CG1 4.36Å; L7-I11 HydrophobicContact CG-CD1 4.48Å; L7-I11 WeakPolarHBondContact O-CG1 3.32Å; L7-I11 PolarHBondContact O-N 2.9Å |
| 8 | V | 89.8 | Confident | 83.1 | Confident | 86 Ų | 86 | 112.3 Ų | 112.3 | 52% | 0.521 | 59% | 0.59 | S | S | . | * | H | α-helix | trans | -63 | -44.4 | 177 | 175.4 | 0 | 0 | 0 | 0 | 111.5 | S4 F5 T10 I11 L12 | S4-V8 WeakPolarHBondContact O-CG2 3.27Å; S4-V8 PolarHBondContact O-N 2.75Å; F5-V8 PolarHBondContact O-N 3.22Å; V8-T10 VanDerWaalsContact C-N 3.31Å; V8-T10 PolarHBondContact O-N 3.46Å; V8-I11 PolarHBondContact O-N 2.72Å; V8-L12 WeakPolarHBondContact O-CB 3.44Å; V8-L12 PolarHBondContact O-N 2.81Å |
| 9 | V | 90.5 | Very high | 82.4 | Confident | 67 Ų | 67 | 112.7 Ų | 112.7 | 41% | 0.406 | 59% | 0.592 | S | S | . | * | H | α-helix | trans | -62.7 | -39.1 | 177.2 | 172.9 | 0 | 0 | 0 | 0 | 111.3 | F5 L12 A13 | F5-V9 HydrophobicContact CD1-CG2 4.09Å; F5-V9 HydrophobicContact CE1-CG2 3.7Å; F5-V9 HydrophobicContact CE2-CG2 4.23Å; F5-V9 HydrophobicContact CZ-CG2 3.78Å; F5-V9 WeakPolarHBondContact O-CG2 3.43Å; F5-V9 PolarHBondContact O-N 2.77Å; V9-L12 PolarHBondContact O-N 3.45Å; V9-A13 WeakPolarHBondContact O-CB 3.45Å; V9-A13 PolarHBondContact O-N 2.89Å |
| 10 | T | 90.1 | Very high | 81.4 | Confident | 80 Ų | 80 | 109.6 Ų | 109.6 | 49% | 0.491 | 59% | 0.588 | S | S | . | * | H | α-helix | trans | -67 | -43.2 | 178.5 | -55.9 | 0 | 0 | 0 | 0 | 111.5 | F6 L7 V8 A13 L14 | F6-T10 WeakPolarHBondContact O-CB 3.04Å; F6-T10 PolarHBondContact O-N 3.15Å; F6-T10 PolarHBondContact O-OG1 2.77Å; L7-T10 PolarHBondContact O-N 2.98Å; V8-T10 VanDerWaalsContact C-N 3.31Å; V8-T10 PolarHBondContact O-N 3.46Å; T10-A13 PolarHBondContact O-N 2.73Å; T10-L14 HydrophobicContact CG2-CD1 4.3Å; T10-L14 WeakPolarHBondContact O-CB 3.44Å; T10-L14 PolarHBondContact O-N 3Å |
| 11 | I | 90.9 | Very high | 80.3 | Confident | 95 Ų | 95 | 106.4 Ų | 106.4 | 49% | 0.487 | 58% | 0.577 | S | S | . | * | H | α-helix | trans | -61.5 | -46.1 | 176 | -67.9 | 172.4 | 0 | 0 | 0 | 110.2 | L7 V8 A13 L14 T15 | L7-I11 HydrophobicContact CD2-CD1 3.49Å; L7-I11 VanDerWaalsContact CD2-CD1 3.49Å; L7-I11 HydrophobicContact CD2-CG1 4.36Å; L7-I11 HydrophobicContact CG-CD1 4.48Å; L7-I11 WeakPolarHBondContact O-CG1 3.32Å; L7-I11 PolarHBondContact O-N 2.9Å; V8-I11 PolarHBondContact O-N 2.72Å; I11-A13 PolarHBondContact O-N 3.2Å; I11-L14 PolarHBondContact O-N 3.35Å; I11-T15 HydrophobicContact CG2-CG2 4.38Å; I11-T15 WeakPolarHBondContact O-CG2 3.49Å; I11-T15 PolarHBondContact O-N 3.09Å; I11-T15 PolarHBondContact O-OG1 3.15Å |
| 12 | L | 90 | Very high | 80.1 | Confident | 100 Ų | 100 | 102.2 Ų | 102.2 | 52% | 0.524 | 55% | 0.554 | S | S | . | * | H | α-helix | trans | -63.1 | -41.7 | 179.7 | -171.1 | 65.9 | 0 | 0 | 0 | 112 | V8 V9 L14 T15 L16 | V8-L12 WeakPolarHBondContact O-CB 3.44Å; V8-L12 PolarHBondContact O-N 2.81Å; V9-L12 PolarHBondContact O-N 3.45Å; L12-L14 VanDerWaalsContact C-N 3.29Å; L12-L14 PolarHBondContact O-N 2.87Å; L12-T15 PolarHBondContact O-N 3.37Å; L12-T15 PolarHBondContact O-OG1 2.87Å; L12-L16 HydrophobicContact CD1-CG 4.45Å; L12-L16 HydrophobicContact CG-CD1 4.1Å; L12-L16 HydrophobicContact CG-CG 4.43Å; L12-L16 WeakPolarHBondContact O-CD1 3.34Å; L12-L16 VanDerWaalsContact O-CG 3.23Å; L12-L16 WeakPolarHBondContact O-CG 3.27Å; L12-L16 PolarHBondContact O-N 3.4Å; L12-L16 VanDerWaalsContact O-N 3.14Å |
| 13 | A | 88.2 | Confident | 79.2 | Confident | 61 Ų | 61 | 102.1 Ų | 102.1 | 50% | 0.504 | 55% | 0.552 | S | S | . | * | H | α-helix | trans | -65.2 | -32.2 | 176.3 | 0 | 0 | 0 | 0 | 0 | 112.8 | V9 T10 I11 P17 | V9-A13 WeakPolarHBondContact O-CB 3.45Å; V9-A13 PolarHBondContact O-N 2.89Å; T10-A13 PolarHBondContact O-N 2.73Å; I11-A13 PolarHBondContact O-N 3.2Å; A13-P17 VanDerWaalsContact O-CD 3.29Å; A13-P17 WeakPolarHBondContact O-CD 3.17Å |
| 14 | L | 87.9 | Confident | 78.1 | Confident | 110 Ų | 110 | 100.1 Ų | 100.1 | 58% | 0.576 | 55% | 0.546 | S | S | * | . | H | α-helix | trans | -75.6 | -32 | 177 | -108.4 | 151.8 | 0 | 0 | 0 | 113 | T10 I11 L12 F18 | T10-L14 HydrophobicContact CG2-CD1 4.3Å; T10-L14 WeakPolarHBondContact O-CB 3.44Å; T10-L14 PolarHBondContact O-N 3Å; I11-L14 PolarHBondContact O-N 3.35Å; L12-L14 VanDerWaalsContact C-N 3.29Å; L12-L14 PolarHBondContact O-N 2.87Å; L14-F18 WeakPolarHBondContact O-CD2 3.39Å; L14-F18 WeakPolarHBondContact O-CE2 3.35Å |
| 15 | T | 84.8 | Confident | 76.7 | Confident | 62 Ų | 62 | 101.1 Ų | 101.1 | 38% | 0.38 | 55% | 0.545 | S | S | . | . | H | α-helix | trans | -90.5 | -28.3 | -174.9 | 55.6 | 0 | 0 | 0 | 0 | 114 | I11 L12 P17 F18 L19 | I11-T15 HydrophobicContact CG2-CG2 4.38Å; I11-T15 WeakPolarHBondContact O-CG2 3.49Å; I11-T15 PolarHBondContact O-N 3.09Å; I11-T15 PolarHBondContact O-OG1 3.15Å; L12-T15 PolarHBondContact O-N 3.37Å; L12-T15 PolarHBondContact O-OG1 2.87Å; T15-P17 VanDerWaalsContact C-CD 3.5Å; T15-F18 PolarHBondContact O-N 2.89Å; T15-F18 VanDerWaalsContact O-N 3.1Å; T15-L19 PolarHBondContact O-N 3.4Å |
| 16 | L | 81.8 | Confident | 75.2 | Confident | 102 Ų | 102 | 101.4 Ų | 101.4 | 53% | 0.534 | 55% | 0.548 | S | S | . | . | H | α-helix | trans | -55.1 | -42.6 | 179.8 | -79.6 | 166.6 | 0 | 0 | 0 | 114.6 | L12 F18 L19 | L12-L16 HydrophobicContact CD1-CG 4.45Å; L12-L16 HydrophobicContact CG-CD1 4.1Å; L12-L16 HydrophobicContact CG-CG 4.43Å; L12-L16 WeakPolarHBondContact O-CD1 3.34Å; L12-L16 VanDerWaalsContact O-CG 3.23Å; L12-L16 WeakPolarHBondContact O-CG 3.27Å; L12-L16 PolarHBondContact O-N 3.4Å; L12-L16 VanDerWaalsContact O-N 3.14Å; L16-F18 VanDerWaalsContact C-N 3.26Å; L16-F18 PolarHBondContact O-N 3.45Å; L16-L19 PolarHBondContact O-N 3Å |
| 17 | P | 76.2 | Confident | 73.4 | Confident | 84 Ų | 84 | 102.4 Ų | 102.4 | 55% | 0.545 | 56% | 0.555 | S | S | . | * | H | α-helix | trans | -66.3 | -27.5 | 177.9 | -19.6 | 32.2 | 0 | 0 | 0 | 113.4 | A13 T15 A21 | A13-P17 VanDerWaalsContact O-CD 3.29Å; A13-P17 WeakPolarHBondContact O-CD 3.17Å; T15-P17 VanDerWaalsContact C-CD 3.5Å; P17-A21 PolarHBondContact O-N 2.95Å |
| 18 | F | 68.9 | Low | 71.4 | Confident | 146 Ų | 146 | 104.4 Ų | 104.4 | 64% | 0.64 | 56% | 0.561 | S | S | * | * | H | α-helix | trans | -80.5 | -27.1 | 179.9 | -69.6 | -86.2 | 0 | 0 | 0 | 112.7 | L14 T15 L16 A21 Q22 | L14-F18 WeakPolarHBondContact O-CD2 3.39Å; L14-F18 WeakPolarHBondContact O-CE2 3.35Å; T15-F18 PolarHBondContact O-N 2.89Å; T15-F18 VanDerWaalsContact O-N 3.1Å; L16-F18 VanDerWaalsContact C-N 3.26Å; L16-F18 PolarHBondContact O-N 3.45Å; F18-A21 PolarHBondContact O-N 3.12Å; F18-Q22 PolarHBondContact O-N 3.07Å |
| 19 | L | 68.3 | Low | 69.5 | Low | 121 Ų | 121 | 110 Ų | 110 | 63% | 0.634 | 57% | 0.573 | S | S | * | * | H | α-helix | trans | -65.3 | -39.4 | 172.2 | -102.8 | 72 | 0 | 0 | 0 | 111.8 | T15 L16 | T15-L19 PolarHBondContact O-N 3.4Å; L16-L19 PolarHBondContact O-N 3Å |
| 20 | G | 62.9 | Low | 67.5 | Low | 49 Ų | 49 | 112.6 Ų | 112.6 | 51% | 0.505 | 58% | 0.583 | S | S | . | * | H | α-helix | trans | -75.5 | -24.7 | 177 | 0 | 0 | 0 | 0 | 0 | 114.3 | | |
| 21 | A | 58.6 | Low | 65.3 | Low | 44 Ų | 44 | 114.2 Ų | 114.2 | 36% | 0.364 | 60% | 0.596 | S | S | . | * | H | α-helix | trans | -80.8 | -20.4 | 179 | 0 | 0 | 0 | 0 | 0 | 113.4 | P17 F18 E23 N25 | P17-A21 PolarHBondContact O-N 2.95Å; F18-A21 PolarHBondContact O-N 3.12Å; A21-E23 VanDerWaalsContact C-N 3.32Å; A21-N25 PolarHBondContact O-ND2 3.05Å |
| 22 | Q | 57.7 | Low | 63.3 | Low | 142 Ų | 142 | 115.3 Ų | 115.3 | 66% | 0.664 | 61% | 0.611 | S | S | * | * | H | α-helix | trans | -69.3 | -32.3 | 178.8 | -171.1 | 175.7 | -2.8 | 0 | 0 | 112 | F18 N25 | F18-Q22 PolarHBondContact O-N 3.07Å; Q22-N25 PolarHBondContact O-N 2.84Å |
| 23 | E | 56.7 | Low | 61.1 | Low | 148 Ų | 148 | 116.9 Ų | 116.9 | 69% | 0.692 | 62% | 0.616 | S | S | * | * | H | α-helix | trans | -69.7 | -36.5 | -176.6 | -153.8 | 161.9 | -165.2 | 0 | 0 | 112 | A21 Q26 | A21-E23 VanDerWaalsContact C-N 3.32Å; E23-Q26 PolarHBondContact O-N 3.45Å |
| 24 | Q | 53.7 | Low | 59.3 | Low | 150 Ų | 150 | 122 Ų | 122 | 70% | 0.701 | 63% | 0.627 | S | S | * | * | H | α-helix | trans | -73.7 | -27.6 | 175.9 | -67.3 | -151.6 | -38 | 0 | 0 | 114.1 | Q26 Q28 | Q24-Q26 VanDerWaalsContact C-N 3.27Å; Q24-Q26 PolarHBondContact O-N 3.02Å; Q24-Q28 PolarHBondContact O-N 2.66Å |
| 25 | N | 51.9 | Low | 57.3 | Low | 103 Ų | 103 | 122.3 Ų | 122.3 | 55% | 0.551 | 63% | 0.629 | S | S | * | * | H | α-helix | trans | -74.4 | -19.5 | 179.8 | -82.8 | -78.2 | 0 | 0 | 0 | 112.9 | A21 Q22 | A21-N25 PolarHBondContact O-ND2 3.05Å; Q22-N25 PolarHBondContact O-N 2.84Å |
| 26 | Q | 52.8 | Low | 55.7 | Low | 145 Ų | 145 | 127 Ų | 127 | 68% | 0.678 | 65% | 0.647 | S | S | * | * | H | α-helix | trans | -85 | -34.4 | 175.7 | -151.8 | 178.3 | 4.4 | 0 | 0 | 111.7 | E23 Q24 R29 | E23-Q26 PolarHBondContact O-N 3.45Å; Q24-Q26 VanDerWaalsContact C-N 3.27Å; Q24-Q26 PolarHBondContact O-N 3.02Å; Q26-R29 PolarHBondContact O-N 2.94Å |
| 27 | E | 50 | Low | 54.1 | Low | 151 Ų | 151 | 130.4 Ų | 130.4 | 71% | 0.706 | 65% | 0.653 | S | S | * | * | H | α-helix | trans | -72.1 | -31 | 178.9 | -145.2 | 168.1 | 158.1 | 0 | 0 | 112.3 | | |
| 28 | Q | 48.4 | Very low | 52.7 | Low | 146 Ų | 146 | 134.8 Ų | 134.8 | 68% | 0.682 | 66% | 0.663 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -78.9 | -21 | 177.4 | -157.8 | 166 | 14.2 | 0 | 0 | 113.8 | Q24 | Q24-Q28 PolarHBondContact O-N 2.66Š|
| 29 | R | 49.7 | Very low | 51.9 | Low | 204 Ų | 204 | 136.5 Ų | 136.5 | 77% | 0.77 | 67% | 0.671 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -75.2 | -21.9 | 177.6 | -82 | -167.8 | -168.2 | -163.9 | 4.7 | 113.9 | Q26 | Q26-R29 PolarHBondContact O-N 2.94Š|
| 30 | I | 48.4 | Very low | 50.8 | Low | 122 Ų | 122 | 135.9 Ų | 135.9 | 63% | 0.626 | 67% | 0.668 | S | S | * | * | S | Bend | trans | -84.6 | -18.7 | -176.9 | -60.1 | 170.2 | 0 | 0 | 0 | 111.7 | | |
| 31 | C | 44.3 | Very low | 50.2 | Low | 113 Ų | 113 | 141 Ų | 141 | 76% | 0.764 | 68% | 0.684 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -81.1 | -13.7 | -177.2 | -168.1 | 0 | 0 | 0 | 0 | 114 | | |
| 32 | C | 48.1 | Very low | 49.9 | Very low | 119 Ų | 119 | 147.5 Ų | 147.5 | 80% | 0.804 | 70% | 0.704 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -110.9 | 14.3 | -178.5 | -67 | 0 | 0 | 0 | 0 | 113.6 | | |
| 33 | E | 43.9 | Very low | 49.6 | Very low | 133 Ų | 133 | 146.7 Ų | 146.7 | 62% | 0.621 | 70% | 0.703 | S | S | * | * | S | Bend | trans | -97 | 116.7 | -179 | -163.6 | 168.6 | 161.7 | 0 | 0 | 109.9 | | |
| 34 | K | 50.2 | Low | 49.2 | Very low | 168 Ų | 168 | 143.8 Ų | 143.8 | 73% | 0.73 | 70% | 0.704 | S | S | * | * | | | trans | 80.6 | 62.7 | 174.6 | -56 | 167 | -175.2 | 164.3 | 0 | 116.8 | | |
| 35 | D | 45.3 | Very low | 49.2 | Very low | 116 Ų | 116 | 145.5 Ų | 145.5 | 62% | 0.62 | 71% | 0.709 | S | S | * | * | | | trans | -111.2 | 59.9 | 148.8 | -144.5 | 28.4 | 0 | 0 | 0 | 107.7 | R37 | D35-R37 PolarHBondContact O-N 3.09Å; D35-R37 IonicContact OD2-CZ 3.24Å; D35-R37 VanDerWaalsContact OD2-CZ 3.24Å; D35-R37 IonicContact OD2-NE 3.04Å; D35-R37 PolarHBondContact OD2-NE 2.79Å; D35-R37 IonicContact OD2-NH2 2.75Å; D35-R37 PolarHBondContact OD2-NH2 3.27Å |
| 36 | E | 51.4 | Low | 49 | Very low | 160 Ų | 160 | 150.9 Ų | 150.9 | 75% | 0.748 | 72% | 0.723 | S | S | * | * | | | trans | -67.1 | 69.9 | 166.2 | -73 | -172.8 | 177.6 | 0 | 0 | 108.5 | F38 | E36-F38 HydrophobicContact CB-CD2 4.26Å; E36-F38 PolarHBondContact O-N 3.21Å |
| 37 | R | 48.8 | Very low | 49 | Very low | 175 Ų | 175 | 150.5 Ų | 150.5 | 66% | 0.66 | 73% | 0.725 | S | S | * | * | | | trans | -70.6 | 79.6 | 157.3 | -78 | -175.9 | -86.8 | -176.4 | -6 | 106.5 | D35 F39 | D35-R37 PolarHBondContact O-N 3.09Å; D35-R37 IonicContact OD2-CZ 3.24Å; D35-R37 VanDerWaalsContact OD2-CZ 3.24Å; D35-R37 IonicContact OD2-NE 3.04Å; D35-R37 PolarHBondContact OD2-NE 2.79Å; D35-R37 IonicContact OD2-NH2 2.75Å; D35-R37 PolarHBondContact OD2-NH2 3.27Å; R37-F39 WeakPolarHBondContact O-CD2 3.17Å; R37-F39 PolarHBondContact O-N 3.43Å |
| 38 | F | 46.8 | Very low | 49.1 | Very low | 175 Ų | 175 | 146.9 Ų | 146.9 | 77% | 0.768 | 71% | 0.714 | S | S | * | * | | | trans | -59.6 | 94.7 | 155.9 | -92.8 | -85.1 | 0 | 0 | 0 | 106.1 | E36 D40 | E36-F38 HydrophobicContact CB-CD2 4.26Å; E36-F38 PolarHBondContact O-N 3.21Å; F38-D40 PolarHBondContact O-N 3.28Å |
| 39 | F | 51.6 | Low | 49.5 | Very low | 182 Ų | 182 | 146.6 Ų | 146.6 | 80% | 0.798 | 72% | 0.716 | S | S | * | * | | | trans | -49.6 | 113.5 | 160.2 | -81.4 | -93.8 | 0 | 0 | 0 | 106.2 | R37 D41 | R37-F39 WeakPolarHBondContact O-CD2 3.17Å; R37-F39 PolarHBondContact O-N 3.43Å; F39-D41 PolarHBondContact O-N 3.04Å |
| 40 | D | 45.6 | Very low | 49.5 | Very low | 108 Ų | 108 | 145.3 Ų | 145.3 | 58% | 0.578 | 72% | 0.719 | S | S | * | * | | | trans | -61.7 | 91.9 | 174.8 | -152.2 | -16.2 | 0 | 0 | 0 | 107.1 | F38 K42 I43 | F38-D40 PolarHBondContact O-N 3.28Å; D40-K42 PolarHBondContact O-N 3.07Å; D40-I43 HydrophobicContact CB-CD1 4.21Å; D40-I43 HydrophobicContact CB-CG1 4.39Å; D40-I43 PolarHBondContact O-N 3.19Å; D40-I43 VanDerWaalsContact O-N 3.09Å |
| 41 | D | 49.7 | Very low | 49.4 | Very low | 156 Ų | 156 | 148.3 Ų | 148.3 | 83% | 0.834 | 72% | 0.723 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -63.1 | 10.5 | -175.9 | -159.1 | 28.1 | 0 | 0 | 0 | 112.4 | F39 | F39-D41 PolarHBondContact O-N 3.04Š|
| 42 | K | 52.9 | Low | 49.7 | Very low | 182 Ų | 182 | 148.9 Ų | 148.9 | 79% | 0.791 | 72% | 0.723 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -108.9 | -13.2 | 177.5 | -65.7 | -171.3 | 179 | 179.9 | 0 | 114 | D40 | D40-K42 PolarHBondContact O-N 3.07Š|
| 43 | I | 51.3 | Low | 49.8 | Very low | 124 Ų | 124 | 149.7 Ų | 149.7 | 64% | 0.636 | 72% | 0.719 | S | S | * | * | S | Bend | trans | -94 | -14.9 | -177.1 | -58.7 | -179.9 | 0 | 0 | 0 | 112.6 | D40 K45 | D40-I43 HydrophobicContact CB-CD1 4.21Å; D40-I43 HydrophobicContact CB-CG1 4.39Å; D40-I43 PolarHBondContact O-N 3.19Å; D40-I43 VanDerWaalsContact O-N 3.09Å; I43-K45 PolarHBondContact O-N 2.75Å |
| 44 | A | 48.9 | Very low | 50.1 | Low | 87 Ų | 87 | 147.9 Ų | 147.9 | 72% | 0.719 | 72% | 0.72 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -78.2 | 22.2 | -177.3 | 0 | 0 | 0 | 0 | 0 | 115.4 | | |
| 45 | K | 52.8 | Low | 50 | Low | 186 Ų | 186 | 150 Ų | 150 | 81% | 0.809 | 72% | 0.724 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -89 | -16.7 | -172.9 | -99.1 | -177.8 | -179.6 | 178.7 | 0 | 116.6 | I43 | I43-K45 PolarHBondContact O-N 2.75Š|
| 46 | Y | 48.7 | Very low | 49.7 | Very low | 216 Ų | 216 | 155 Ų | 155 | 85% | 0.847 | 74% | 0.736 | S | S | * | * | | | trans | -163.8 | 61.6 | -175.8 | -134.8 | -95 | 0 | 0 | 0 | 113 | P48 | Y46-P48 VanDerWaalsContact O-CD 3.27Å; Y46-P48 WeakPolarHBondContact O-CD 3.29Å |
| 47 | I | 51.4 | Low | 49.4 | Very low | 138 Ų | 138 | 152.5 Ų | 152.5 | 71% | 0.708 | 73% | 0.733 | S | S | * | * | | | trans | -92.3 | 108 | 163.1 | -57.5 | 178.7 | 0 | 0 | 0 | 106.8 | I49 | I47-I49 PolarHBondContact O-N 3.04Š|
| 48 | P | 53.6 | Low | 49.2 | Very low | 75 Ų | 75 | 149.1 Ų | 149.1 | 49% | 0.487 | 74% | 0.737 | S | S | . | * | | | trans | -68.6 | 97.3 | 175.6 | 26.9 | -31.3 | 0 | 0 | 0 | 108.9 | Y46 Q50 Y51 | Y46-P48 VanDerWaalsContact O-CD 3.27Å; Y46-P48 WeakPolarHBondContact O-CD 3.29Å; P48-Q50 PolarHBondContact O-N 2.83Å; P48-Y51 HydrophobicContact CB-CD2 4.45Å; P48-Y51 HydrophobicContact CG-CD2 4.5Å; P48-Y51 PolarHBondContact O-N 3.45Å |
| 49 | I | 55.5 | Low | 49.3 | Very low | 139 Ų | 139 | 151.7 Ų | 151.7 | 71% | 0.713 | 74% | 0.743 | S | S | * | * | G | 310 helix | trans | -55.3 | -15.1 | 176 | -65.5 | 170.6 | 0 | 0 | 0 | 112 | I47 Y51 | I47-I49 PolarHBondContact O-N 3.04Å; I49-Y51 PolarHBondContact O-N 3.32Å |
| 50 | Q | 50.7 | Low | 49 | Very low | 178 Ų | 178 | 146.5 Ų | 146.5 | 83% | 0.832 | 74% | 0.741 | S | S | * | * | G | 310 helix | trans | -72.8 | -18.4 | -177.1 | -70.5 | -171.4 | 8.4 | 0 | 0 | 115.6 | P48 | P48-Q50 PolarHBondContact O-N 2.83Š|
| 51 | Y | 47 | Very low | 49.1 | Very low | 185 Ų | 185 | 147.2 Ų | 147.2 | 73% | 0.725 | 74% | 0.744 | S | S | * | * | G | 310 helix | trans | -91.5 | -11.8 | -173.6 | -84.8 | -82.4 | 0 | 0 | 0 | 116 | P48 I49 S54 | P48-Y51 HydrophobicContact CB-CD2 4.45Å; P48-Y51 HydrophobicContact CG-CD2 4.5Å; P48-Y51 PolarHBondContact O-N 3.45Å; I49-Y51 PolarHBondContact O-N 3.32Å; Y51-S54 PolarHBondContact O-OG 3.1Å |
| 52 | V | 50.5 | Low | 48.9 | Very low | 124 Ų | 124 | 147 Ų | 147 | 75% | 0.752 | 74% | 0.743 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -96.5 | -18.7 | -176 | 179.1 | 0 | 0 | 0 | 0 | 113.2 | S54 | V52-S54 PolarHBondContact O-N 3.35Š|
| 53 | L | 50 | Low | 48.8 | Very low | 137 Ų | 137 | 147.4 Ų | 147.4 | 72% | 0.717 | 74% | 0.741 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -71.5 | -9.5 | -180 | -106.9 | 91.6 | 0 | 0 | 0 | 114.7 | | |
| 54 | S | 48.9 | Very low | 48.8 | Very low | 94 Ų | 94 | 151 Ų | 151 | 66% | 0.657 | 75% | 0.748 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -89.8 | -1 | -172.4 | 55.6 | 0 | 0 | 0 | 0 | 115.3 | Y51 V52 | Y51-S54 PolarHBondContact O-OG 3.1Å; V52-S54 PolarHBondContact O-N 3.35Å |
| 55 | R | 49 | Very low | 48.5 | Very low | 214 Ų | 214 | 155.8 Ų | 155.8 | 81% | 0.808 | 76% | 0.755 | S | S | * | * | S | Bend | trans | -110.1 | 7 | -169.7 | -71.5 | -157 | -172.7 | -146.7 | 5 | 117.5 | | |
| 56 | Y | 39.6 | Very low | 48.3 | Very low | 220 Ų | 220 | 154.8 Ų | 154.8 | 86% | 0.863 | 75% | 0.753 | S | S | * | * | | | trans | -128.7 | 104.3 | 173.3 | -95 | -90 | 0 | 0 | 0 | 111.6 | | |
| 57 | P | 45 | Very low | 48.1 | Very low | 108 Ų | 108 | 155 Ų | 155 | 70% | 0.701 | 75% | 0.753 | S | S | * | * | | | trans | -78 | 145.5 | 159.6 | 32.9 | -26.8 | 0 | 0 | 0 | 108 | | |
| 58 | S | 44.3 | Very low | 48.1 | Very low | 104 Ų | 104 | 154 Ų | 154 | 73% | 0.727 | 76% | 0.756 | S | S | * | * | S | Bend | trans | 86.3 | 72 | 167 | -29.3 | 0 | 0 | 0 | 0 | 115.9 | | |
| 59 | Y | 47.7 | Very low | 48 | Very low | 228 Ų | 228 | 156.6 Ų | 156.6 | 89% | 0.894 | 77% | 0.77 | S | S | * | * | S | Bend | | -168.7 | 123.5 | 125.1 | -92.2 | -71.9 | 0 | 0 | 0 | 105.7 | L61 | Y59-L61 PolarHBondContact O-N 3.14Š|
| 60 | G | 45.4 | Very low | 47.7 | Very low | 74 Ų | 74 | 153.6 Ų | 153.6 | 76% | 0.763 | 77% | 0.766 | S | S | * | * | | | trans | -57.7 | 99.7 | -168.7 | 0 | 0 | 0 | 0 | 0 | 112.9 | N62 | G60-N62 PolarHBondContact O-N 3.32Š|
| 61 | L | 48 | Very low | 47.6 | Very low | 123 Ų | 123 | 151 Ų | 151 | 64% | 0.644 | 76% | 0.757 | S | S | * | * | | | trans | -67.2 | 87.7 | 163 | -75.7 | 170 | 0 | 0 | 0 | 107.3 | Y59 Y63 | Y59-L61 PolarHBondContact O-N 3.14Å; L61-Y63 HydrophobicContact CB-CD2 3.72Å; L61-Y63 HydrophobicContact CB-CE2 4.31Å; L61-Y63 HydrophobicContact CD2-CD2 3.6Å; L61-Y63 HydrophobicContact CD2-CE2 3.25Å; L61-Y63 HydrophobicContact CG-CD2 4.22Å; L61-Y63 HydrophobicContact CG-CE2 4.34Å; L61-Y63 PolarHBondContact O-N 3.37Å |
| 62 | N | 44.7 | Very low | 47.8 | Very low | 152 Ų | 152 | 150 Ų | 150 | 81% | 0.813 | 76% | 0.762 | S | S | * | * | | | trans | -67.6 | 51 | 168.3 | -98 | -44 | 0 | 0 | 0 | 111.3 | G60 Y64 | G60-N62 PolarHBondContact O-N 3.32Å; N62-Y64 PolarHBondContact O-N 3.25Å |
| 63 | Y | 51.6 | Low | 47.7 | Very low | 189 Ų | 189 | 150.8 Ų | 150.8 | 74% | 0.741 | 76% | 0.762 | S | S | * | * | | | trans | -85.6 | 6.4 | 176 | -80.8 | -98.9 | 0 | 0 | 0 | 112.8 | L61 | L61-Y63 HydrophobicContact CB-CD2 3.72Å; L61-Y63 HydrophobicContact CB-CE2 4.31Å; L61-Y63 HydrophobicContact CD2-CD2 3.6Å; L61-Y63 HydrophobicContact CD2-CE2 3.25Å; L61-Y63 HydrophobicContact CG-CD2 4.22Å; L61-Y63 HydrophobicContact CG-CE2 4.34Å; L61-Y63 PolarHBondContact O-N 3.37Å |
| 64 | Y | 51.8 | Low | 47.5 | Very low | 201 Ų | 201 | 148.2 Ų | 148.2 | 79% | 0.788 | 75% | 0.749 | S | S | * | * | | | trans | -114.2 | 62.8 | 169.9 | -75 | -84.4 | 0 | 0 | 0 | 111.3 | N62 | N62-Y64 PolarHBondContact O-N 3.25Š|
| 65 | Q | 42.5 | Very low | 47.8 | Very low | 187 Ų | 187 | 152.1 Ų | 152.1 | 87% | 0.874 | 76% | 0.757 | S | S | * | * | | | trans | -117.9 | 69.7 | 136.8 | -124.2 | 179 | 0.9 | 0 | 0 | 106.4 | R67 | Q65-R67 PolarHBondContact O-N 3.04Š|
| 66 | Q | 47.4 | Very low | 48 | Very low | 164 Ų | 164 | 150.2 Ų | 150.2 | 77% | 0.766 | 76% | 0.755 | S | S | * | * | | | trans | -57.4 | 94.3 | 154.9 | -81.5 | -172.6 | -10.9 | 0 | 0 | 105.6 | P68 | Q66-P68 VanDerWaalsContact O-N 3.16Š|
| 67 | R | 46 | Very low | 48.6 | Very low | 221 Ų | 221 | 145.4 Ų | 145.4 | 83% | 0.834 | 74% | 0.743 | S | S | * | * | | | trans | -43.7 | 123.7 | 156.1 | -122.6 | -179.7 | -168.8 | -174.8 | 3.5 | 104.5 | Q65 V69 | Q65-R67 PolarHBondContact O-N 3.04Å; R67-V69 PolarHBondContact O-N 3.42Å |
| 68 | P | 51.6 | Low | 49 | Very low | 118 Ų | 118 | 145.8 Ų | 145.8 | 77% | 0.766 | 75% | 0.746 | S | S | * | * | | | trans | -54.2 | 118.7 | 164 | 24.2 | -31.4 | 0 | 0 | 0 | 104.4 | Q66 A70 | Q66-P68 VanDerWaalsContact O-N 3.16Å; P68-A70 PolarHBondContact O-N 3.02Å |
| 69 | V | 50.2 | Low | 49 | Very low | 129 Ų | 129 | 151.5 Ų | 151.5 | 78% | 0.782 | 75% | 0.753 | S | S | * | * | | | trans | -52.3 | 102.6 | 168.1 | 171.7 | 0 | 0 | 0 | 0 | 103.6 | R67 L71 | R67-V69 PolarHBondContact O-N 3.42Å; V69-L71 PolarHBondContact O-N 3.2Å |
| 70 | A | 50.9 | Low | 49.3 | Very low | 76 Ų | 76 | 145 Ų | 145 | 63% | 0.628 | 74% | 0.739 | S | S | * | * | | | trans | -54.8 | 118.4 | 177.8 | 0 | 0 | 0 | 0 | 0 | 104.4 | P68 I72 | P68-A70 PolarHBondContact O-N 3.02Å; A70-I72 VanDerWaalsContact C-N 3.26Å; A70-I72 WeakPolarHBondContact O-CG1 3.4Å; A70-I72 PolarHBondContact O-N 3.41Å |
| 71 | L | 47.2 | Very low | 49.4 | Very low | 123 Ų | 123 | 150.8 Ų | 150.8 | 64% | 0.644 | 74% | 0.739 | S | S | * | * | | | trans | -65.2 | 94.3 | -177.1 | -157.3 | 76.1 | 0 | 0 | 0 | 106.3 | V69 N73 N74 | V69-L71 PolarHBondContact O-N 3.2Å; L71-N73 PolarHBondContact O-N 3.47Å; L71-N74 HydrophobicContact CD2-CB 3.45Å; L71-N74 VanDerWaalsContact CD2-CB 3.45Å; L71-N74 WeakPolarHBondContact CD2-ND2 3.23Å; L71-N74 HydrophobicContact CG-CB 4.22Å |
| 72 | I | 50.8 | Low | 49.1 | Very low | 165 Ų | 165 | 154.9 Ų | 154.9 | 85% | 0.846 | 75% | 0.747 | S | S | * | * | S | Bend | trans | -72.1 | 8.3 | -170.5 | -20.9 | 171.6 | 0 | 0 | 0 | 112.1 | A70 | A70-I72 VanDerWaalsContact C-N 3.26Å; A70-I72 WeakPolarHBondContact O-CG1 3.4Å; A70-I72 PolarHBondContact O-N 3.41Å |
| 73 | N | 49.5 | Very low | 49.3 | Very low | 139 Ų | 139 | 152.3 Ų | 152.3 | 74% | 0.743 | 75% | 0.747 | S | S | * | * | S | Bend | trans | -160 | 71.4 | 179.6 | -166.5 | 4.6 | 0 | 0 | 0 | 111.4 | L71 | L71-N73 PolarHBondContact O-N 3.47Š|
| 74 | N | 45.8 | Very low | 49 | Very low | 84 Ų | 84 | 153 Ų | 153 | 45% | 0.449 | 75% | 0.754 | S | S | . | * | | | trans | -147.8 | 84.9 | 164 | -140.8 | -9.2 | 0 | 0 | 0 | 110.5 | L71 F76 L77 | L71-N74 HydrophobicContact CD2-CB 3.45Å; L71-N74 VanDerWaalsContact CD2-CB 3.45Å; L71-N74 WeakPolarHBondContact CD2-ND2 3.23Å; L71-N74 HydrophobicContact CG-CB 4.22Å; N74-F76 PolarHBondContact O-N 2.94Å; N74-F76 VanDerWaalsContact O-N 3.14Å; N74-L77 HydrophobicContact CB-CD1 4.37Å |
| 75 | Q | 54.5 | Low | 49 | Very low | 175 Ų | 175 | 148.6 Ų | 148.6 | 82% | 0.818 | 75% | 0.75 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -71.6 | 8.4 | 176.3 | -71.9 | 177.8 | 0.6 | 0 | 0 | 113.5 | | |
| 76 | F | 53.5 | Low | 49.1 | Very low | 175 Ų | 175 | 146.1 Ų | 146.1 | 77% | 0.768 | 75% | 0.747 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -122.2 | 17.5 | -168.5 | -70.4 | -76.5 | 0 | 0 | 0 | 115.9 | N74 P78 | N74-F76 PolarHBondContact O-N 2.94Å; N74-F76 VanDerWaalsContact O-N 3.14Å; F76-P78 WeakPolarHBondContact O-CD 3.32Å |
| 77 | L | 52 | Low | 49.2 | Very low | 119 Ų | 119 | 143 Ų | 143 | 62% | 0.623 | 75% | 0.75 | S | S | * | * | | | trans | -102.4 | 97.5 | 173.4 | -83.5 | 150.1 | 0 | 0 | 0 | 110.7 | N74 Y79 | N74-L77 HydrophobicContact CB-CD1 4.37Å; L77-Y79 PolarHBondContact O-N 3.31Å; L77-Y79 VanDerWaalsContact O-N 3.14Å |
| 78 | P | 54.7 | Low | 49.2 | Very low | 116 Ų | 116 | 138.9 Ų | 138.9 | 75% | 0.753 | 75% | 0.749 | S | S | * | * | | | trans | -71.8 | 106.5 | 165 | 29.6 | -28.8 | 0 | 0 | 0 | 107.1 | F76 P80 | F76-P78 WeakPolarHBondContact O-CD 3.32Å; P78-P80 WeakPolarHBondContact O-CD 3.45Å |
| 79 | Y | 44.3 | Very low | 48.8 | Very low | 224 Ų | 224 | 143 Ų | 143 | 88% | 0.878 | 75% | 0.749 | S | S | * | * | | | trans | -63.9 | 115.1 | 167.1 | -108.2 | -92.5 | 0 | 0 | 0 | 108.1 | L77 | L77-Y79 PolarHBondContact O-N 3.31Å; L77-Y79 VanDerWaalsContact O-N 3.14Å |
| 80 | P | 53.1 | Low | 48.5 | Very low | 92 Ų | 92 | 140.9 Ų | 140.9 | 60% | 0.597 | 74% | 0.74 | S | S | * | * | | | trans | -84.6 | 157.4 | 161.6 | 33.5 | -21.4 | 0 | 0 | 0 | 107.8 | P78 | P78-P80 WeakPolarHBondContact O-CD 3.45Š|
| 81 | Y | 46.9 | Very low | 48.5 | Very low | 194 Ų | 194 | 143.9 Ų | 143.9 | 76% | 0.761 | 75% | 0.753 | S | S | * | * | S | Bend | trans | 105.5 | 106.6 | 173.2 | -70.4 | -84.6 | 0 | 0 | 0 | 116.5 | | |
| 82 | Y | 43.3 | Very low | 48.7 | Very low | 210 Ų | 210 | 141.8 Ų | 141.8 | 82% | 0.824 | 75% | 0.753 | S | S | * | * | | | trans | 89.8 | 74.1 | 162.4 | -55.5 | -69.8 | 0 | 0 | 0 | 117 | K84 | Y82-K84 PolarHBondContact O-N 3Š|
| 83 | A | 48.5 | Very low | 48.5 | Very low | 97 Ų | 97 | 140.5 Ų | 140.5 | 80% | 0.802 | 74% | 0.744 | S | S | * | * | | | trans | -50.1 | 122.3 | 145.8 | 0 | 0 | 0 | 0 | 0 | 111.5 | | |
| 84 | K | 44.5 | Very low | 48.3 | Very low | 203 Ų | 203 | 139.8 Ų | 139.8 | 88% | 0.883 | 74% | 0.744 | S | S | * | * | | | trans | -135.6 | 111.8 | 136.9 | -84.7 | -163 | 177.3 | -171.7 | 0 | 107.1 | Y82 | Y82-K84 PolarHBondContact O-N 3Š|
| 85 | P | 51.2 | Low | 48.3 | Very low | 110 Ų | 110 | 144.1 Ų | 144.1 | 71% | 0.714 | 77% | 0.767 | S | S | * | * | | | trans | -91.7 | 152.7 | -178.9 | 39.7 | -34.5 | 0 | 0 | 0 | 110.1 | | |
| 86 | V | 45.1 | Very low | 48 | Very low | 134 Ų | 134 | 142.5 Ų | 142.5 | 81% | 0.812 | 76% | 0.759 | S | S | * | * | | | trans | 71.2 | 104.5 | 157.4 | -162.4 | 0 | 0 | 0 | 0 | 117.6 | | |
| 87 | A | 49 | Very low | 47.4 | Very low | 99 Ų | 99 | 145.8 Ų | 145.8 | 82% | 0.818 | 77% | 0.767 | S | S | * | * | | | | -155.5 | 118.7 | 123.8 | 0 | 0 | 0 | 0 | 0 | 109.1 | | |
| 88 | V | 46.6 | Very low | 47.3 | Very low | 135 Ų | 135 | 147.3 Ų | 147.3 | 82% | 0.818 | 77% | 0.771 | S | S | * | * | | | trans | -56.4 | 131.4 | -178.9 | 177.2 | 0 | 0 | 0 | 0 | 111.4 | | |
| 89 | R | 42.7 | Very low | 47 | Very low | 205 Ų | 205 | 147.9 Ų | 147.9 | 77% | 0.774 | 77% | 0.771 | S | S | * | * | | | trans | -128.4 | 114.3 | 155.9 | -150.6 | 172.5 | -176.9 | 162.1 | -0.3 | 108 | | |
| 90 | S | 44.7 | Very low | 47.2 | Very low | 83 Ų | 83 | 144.3 Ų | 144.3 | 58% | 0.58 | 77% | 0.767 | S | S | * | * | | | trans | -65.7 | 151.6 | -179.6 | 69.1 | 0 | 0 | 0 | 0 | 110.9 | A92 | S90-A92 VanDerWaalsContact C-N 3.33Å; S90-A92 PolarHBondContact O-N 3.43Å |
| 91 | P | 50.3 | Low | 46.8 | Very low | 140 Ų | 140 | 144.5 Ų | 144.5 | 91% | 0.909 | 77% | 0.768 | S | S | * | * | S | Bend | trans | -77.3 | 83.7 | 179.7 | 32 | -31.8 | 0 | 0 | 0 | 109.2 | | |
| 92 | A | 50.7 | Low | 46.6 | Very low | 79 Ų | 79 | 141.7 Ų | 141.7 | 65% | 0.653 | 77% | 0.766 | S | S | * | * | | | trans | -149.1 | 9.7 | 176.4 | 0 | 0 | 0 | 0 | 0 | 115.3 | S90 | S90-A92 VanDerWaalsContact C-N 3.33Å; S90-A92 PolarHBondContact O-N 3.43Å |
| 93 | Q | 48.2 | Very low | 46.6 | Very low | 138 Ų | 138 | 136.2 Ų | 136.2 | 65% | 0.645 | 77% | 0.765 | S | S | * | * | | | trans | -126.8 | 72.1 | -176.7 | -77.4 | -177.9 | -9.3 | 0 | 0 | 113 | | |
| 94 | T | 43.8 | Very low | 46.6 | Very low | 123 Ų | 123 | 137.6 Ų | 137.6 | 76% | 0.755 | 76% | 0.763 | S | S | * | * | | | trans | -160 | 46.3 | 142.8 | -10.7 | 0 | 0 | 0 | 0 | 112.7 | Q96 | T94-Q96 PolarHBondContact O-N 3.15Š|
| 95 | L | 46.1 | Very low | 46.7 | Very low | 175 Ų | 175 | 132.6 Ų | 132.6 | 92% | 0.916 | 75% | 0.751 | S | S | * | * | | | trans | -83.7 | 60.7 | 157.8 | -86.9 | 164.4 | 0 | 0 | 0 | 109.1 | | |
| 96 | Q | 48.7 | Very low | 46.4 | Very low | 141 Ų | 141 | 132.5 Ų | 132.5 | 66% | 0.659 | 76% | 0.759 | S | S | * | * | | | trans | -152 | 53.2 | 170.2 | -75.1 | -162.2 | 24.7 | 0 | 0 | 109.9 | T94 Q98 | T94-Q96 PolarHBondContact O-N 3.15Å; Q96-Q98 HydrophobicContact CB-CG 4.31Å; Q96-Q98 PolarHBondContact O-N 3.43Å |
| 97 | W | 41.4 | Very low | 46.5 | Very low | 245 Ų | 245 | 134.6 Ų | 134.6 | 93% | 0.928 | 76% | 0.757 | S | S | * | * | | | trans | -73.8 | 83.6 | 144.2 | -77.3 | 106.3 | 0 | 0 | 0 | 105.6 | V99 | W97-V99 PolarHBondContact O-N 3.29Å; W97-V99 VanDerWaalsContact O-N 3.15Å |
| 98 | Q | 49.6 | Very low | 46.3 | Very low | 151 Ų | 151 | 133.5 Ų | 133.5 | 71% | 0.706 | 74% | 0.744 | S | S | * | * | | | trans | -55 | 121.2 | 173.6 | -71.1 | 179 | 10.1 | 0 | 0 | 107.6 | Q96 L100 | Q96-Q98 HydrophobicContact CB-CG 4.31Å; Q96-Q98 PolarHBondContact O-N 3.43Å; Q98-L100 PolarHBondContact O-N 2.97Å; Q98-L100 VanDerWaalsContact O-N 3.13Å |
| 99 | V | 48 | Very low | 46.1 | Very low | 127 Ų | 127 | 134 Ų | 134 | 77% | 0.77 | 75% | 0.752 | S | S | * | * | | | trans | -26.2 | 109.1 | 163.2 | 175.8 | 0 | 0 | 0 | 0 | 110.4 | W97 P101 | W97-V99 PolarHBondContact O-N 3.29Å; W97-V99 VanDerWaalsContact O-N 3.15Å; V99-P101 HydrophobicContact CG1-CB 4.25Å; V99-P101 VanDerWaalsContact O-CD 3.27Å; V99-P101 WeakPolarHBondContact O-CD 3.36Å |
| 100 | L | 48.5 | Very low | 46.5 | Very low | 149 Ų | 149 | 132.1 Ų | 132.1 | 78% | 0.78 | 75% | 0.752 | S | S | * | * | | | trans | -82.5 | 106.4 | 159.8 | -173.9 | 69.1 | 0 | 0 | 0 | 106.5 | Q98 N102 | Q98-L100 PolarHBondContact O-N 2.97Å; Q98-L100 VanDerWaalsContact O-N 3.13Å; L100-N102 VanDerWaalsContact C-N 3.3Å; L100-N102 PolarHBondContact O-N 3.49Å; L100-N102 VanDerWaalsContact O-N 3.14Å |
| 101 | P | 44.4 | Very low | 46.6 | Very low | 97 Ų | 97 | 134.9 Ų | 134.9 | 63% | 0.63 | 76% | 0.76 | S | S | * | * | | | trans | -91.4 | 70.9 | -180 | 35.3 | -24.5 | 0 | 0 | 0 | 107.6 | V99 | V99-P101 HydrophobicContact CG1-CB 4.25Å; V99-P101 VanDerWaalsContact O-CD 3.27Å; V99-P101 WeakPolarHBondContact O-CD 3.36Å |
| 102 | N | 44.1 | Very low | 46.4 | Very low | 135 Ų | 135 | 136.6 Ų | 136.6 | 72% | 0.722 | 76% | 0.756 | S | S | * | * | | | trans | -153.6 | 42.9 | 171.2 | -80.2 | -42.9 | 0 | 0 | 0 | 111.1 | L100 V104 | L100-N102 VanDerWaalsContact C-N 3.3Å; L100-N102 PolarHBondContact O-N 3.49Å; L100-N102 VanDerWaalsContact O-N 3.14Å; N102-V104 PolarHBondContact O-N 3.15Å |
| 103 | A | 43.3 | Very low | 46.5 | Very low | 95 Ų | 95 | 138.2 Ų | 138.2 | 79% | 0.785 | 76% | 0.76 | S | S | * | * | | | trans | -92.6 | 82.1 | 161.8 | 0 | 0 | 0 | 0 | 0 | 107.8 | P105 | A103-P105 WeakPolarHBondContact O-CD 3.43Š|
| 104 | V | 46.9 | Very low | 46.5 | Very low | 126 Ų | 126 | 138.8 Ų | 138.8 | 76% | 0.764 | 77% | 0.773 | S | S | * | * | | | trans | -61.9 | 124 | 159.7 | 175.4 | 0 | 0 | 0 | 0 | 106 | N102 A106 | N102-V104 PolarHBondContact O-N 3.15Å; V104-A106 PolarHBondContact O-N 3.28Å; V104-A106 VanDerWaalsContact O-N 3.15Å |
| 105 | P | 47.5 | Very low | 46.8 | Very low | 97 Ų | 97 | 137.4 Ų | 137.4 | 63% | 0.63 | 77% | 0.774 | S | S | * | * | | | trans | -62.5 | 123.1 | 173.7 | -12.1 | 25.5 | 0 | 0 | 0 | 106.9 | A103 K107 | A103-P105 WeakPolarHBondContact O-CD 3.43Å; P105-K107 PolarHBondContact O-N 3.34Å |
| 106 | A | 45.1 | Very low | 47 | Very low | 108 Ų | 108 | 138.2 Ų | 138.2 | 89% | 0.893 | 78% | 0.775 | S | S | * | * | | | trans | -59.5 | 87.6 | 168.5 | 0 | 0 | 0 | 0 | 0 | 108.2 | V104 | V104-A106 PolarHBondContact O-N 3.28Å; V104-A106 VanDerWaalsContact O-N 3.15Å |
| 107 | K | 48 | Very low | 47.2 | Very low | 178 Ų | 178 | 135.3 Ų | 135.3 | 77% | 0.774 | 78% | 0.776 | S | S | * | * | | | trans | -77.9 | 120.1 | 167.8 | -75.1 | -171.8 | 176.1 | -177.7 | 0 | 106.9 | P105 | P105-K107 PolarHBondContact O-N 3.34Š|
| 108 | S | 44.7 | Very low | 47.4 | Very low | 77 Ų | 77 | 135.2 Ų | 135.2 | 54% | 0.538 | 78% | 0.775 | S | S | . | * | | | trans | 54.2 | 125.1 | 162.3 | 58.6 | 0 | 0 | 0 | 0 | 118.3 | Q110 | S108-Q110 PolarHBondContact O-N 3.16Š|
| 109 | C | 42.5 | Very low | 47.6 | Very low | 144 Ų | 144 | 135.8 Ų | 135.8 | 97% | 0.973 | 78% | 0.777 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -62.7 | 45.1 | 169.9 | -54.1 | 0 | 0 | 0 | 0 | 114.4 | | |
| 110 | Q | 49.4 | Very low | 48.3 | Very low | 166 Ų | 166 | 135.3 Ų | 135.3 | 78% | 0.776 | 78% | 0.777 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -129.5 | -10.9 | -176.3 | -97.3 | 172.7 | -14.5 | 0 | 0 | 115.3 | S108 | S108-Q110 PolarHBondContact O-N 3.16Š|
| 111 | D | 47.3 | Very low | 48.8 | Very low | 142 Ų | 142 | 136.5 Ų | 136.5 | 76% | 0.759 | 78% | 0.778 | S | S | * | * | | | trans | -119.2 | 57 | -179.1 | -61.4 | -41.7 | 0 | 0 | 0 | 111.6 | | |
| 112 | Q | 46.7 | Very low | 49.6 | Very low | 176 Ų | 176 | 137.6 Ų | 137.6 | 82% | 0.822 | 79% | 0.786 | S | S | * | * | | | trans | -85.2 | 125.3 | 165.4 | -169.4 | 175.3 | -29 | 0 | 0 | 108.8 | T114 | Q112-T114 PolarHBondContact O-N 3.31Å; Q112-T114 VanDerWaalsContact O-N 3.09Å |
| 113 | P | 53 | Low | 50.3 | Low | 113 Ų | 113 | 139 Ų | 139 | 73% | 0.734 | 79% | 0.788 | S | S | * | * | | | trans | -65 | 114 | -178.2 | -17.9 | 29.7 | 0 | 0 | 0 | 111.7 | A115 | P113-A115 PolarHBondContact O-N 3.03Š|
| 114 | T | 47.9 | Very low | 51 | Low | 149 Ų | 149 | 142.1 Ų | 142.1 | 91% | 0.914 | 79% | 0.79 | S | S | * | * | S | Bend | trans | -66.5 | 70.9 | 167.5 | -54.7 | 0 | 0 | 0 | 0 | 110.5 | Q112 | Q112-T114 PolarHBondContact O-N 3.31Å; Q112-T114 VanDerWaalsContact O-N 3.09Å |
| 115 | A | 49.4 | Very low | 51.5 | Low | 95 Ų | 95 | 140.3 Ų | 140.3 | 79% | 0.785 | 78% | 0.783 | S | S | * | * | | | trans | -170.1 | 49.2 | 169.7 | 0 | 0 | 0 | 0 | 0 | 112.8 | P113 | P113-A115 PolarHBondContact O-N 3.03Š|
| 116 | M | 51.2 | Low | 52.1 | Low | 191 Ų | 191 | 144.5 Ų | 144.5 | 94% | 0.941 | 79% | 0.791 | S | S | * | * | | | trans | -97 | 106.3 | 164.7 | -146.5 | 161 | 171 | 0 | 0 | 107.8 | R118 | M116-R118 PolarHBondContact O-N 2.76Š|
| 117 | A | 52.6 | Low | 52.7 | Low | 81 Ų | 81 | 147.7 Ų | 147.7 | 67% | 0.669 | 79% | 0.79 | S | S | * | * | | | trans | -45.9 | 128.2 | -175.7 | 0 | 0 | 0 | 0 | 0 | 111.2 | H119 | A117-H119 PolarHBondContact O-N 2.83Š|
| 118 | R | 45.3 | Very low | 53.6 | Low | 243 Ų | 243 | 143 Ų | 143 | 92% | 0.917 | 79% | 0.785 | S | S | * | * | | | trans | -58.9 | 106.1 | 175.7 | -64.7 | -170.8 | 177.5 | -172.9 | -0.2 | 109 | M116 P120 | M116-R118 PolarHBondContact O-N 2.76Å; R118-P120 WeakPolarHBondContact O-CD 3.46Å |
| 119 | H | 54.3 | Low | 54.5 | Low | 162 Ų | 162 | 146.6 Ų | 146.6 | 75% | 0.75 | 80% | 0.796 | S | S | * | * | P | Polyproline II helix | trans | -73.1 | 118.5 | 159.3 | -72.1 | -63.2 | 0 | 0 | 0 | 107.7 | A117 H121 | A117-H119 PolarHBondContact O-N 2.83Å; H119-H121 PolarHBondContact O-N 2.9Å; H119-H121 VanDerWaalsContact O-N 3.12Å; H119-H121 PolarHBondContact O-ND1 2.77Å |
| 120 | P | 62.2 | Low | 55.8 | Low | 118 Ų | 118 | 144.5 Ų | 144.5 | 77% | 0.766 | 78% | 0.781 | S | S | * | * | P | Polyproline II helix | trans | -63 | 116.8 | 169.1 | -11 | 26.1 | 0 | 0 | 0 | 106.7 | R118 P122 | R118-P120 WeakPolarHBondContact O-CD 3.46Å; P120-P122 WeakPolarHBondContact O-CD 3.19Å |
| 121 | H | 58.7 | Low | 56.6 | Low | 174 Ų | 174 | 142.4 Ų | 142.4 | 81% | 0.806 | 78% | 0.782 | S | S | * | * | P | Polyproline II helix | trans | -64.2 | 124.8 | 168.9 | -69.9 | 67.3 | 0 | 0 | 0 | 106.7 | H119 H123 | H119-H121 PolarHBondContact O-N 2.9Å; H119-H121 VanDerWaalsContact O-N 3.12Å; H119-H121 PolarHBondContact O-ND1 2.77Å; H121-H123 PolarHBondContact O-N 2.99Å |
| 122 | P | 61.3 | Low | 57 | Low | 120 Ų | 120 | 144.2 Ų | 144.2 | 78% | 0.779 | 78% | 0.783 | S | S | * | * | | | trans | -63.5 | 113 | 172.6 | 24.5 | -29.5 | 0 | 0 | 0 | 107.5 | P120 L124 | P120-P122 WeakPolarHBondContact O-CD 3.19Å; P122-L124 PolarHBondContact O-N 3.36Å |
| 123 | H | 58.1 | Low | 57.5 | Low | 165 Ų | 165 | 145.4 Ų | 145.4 | 76% | 0.764 | 79% | 0.785 | S | S | * | * | | | trans | -61.8 | 110.6 | 176.1 | -158.8 | -86.1 | 0 | 0 | 0 | 107.7 | H121 S125 | H121-H123 PolarHBondContact O-N 2.99Å; H123-S125 PolarHBondContact ND1-OG 3.43Å; H123-S125 PolarHBondContact O-N 3.27Å; H123-S125 PolarHBondContact O-OG 3.03Å |
| 124 | L | 58.8 | Low | 57.7 | Low | 160 Ų | 160 | 146.6 Ų | 146.6 | 84% | 0.838 | 79% | 0.785 | S | S | * | * | | | trans | -71.9 | 77.9 | 174.2 | -103.8 | 155.7 | 0 | 0 | 0 | 108.5 | P122 F126 | P122-L124 PolarHBondContact O-N 3.36Å; L124-F126 PolarHBondContact O-N 3.45Å |
| 125 | S | 57 | Low | 57.9 | Low | 88 Ų | 88 | 148 Ų | 148 | 62% | 0.615 | 78% | 0.782 | S | S | * | * | | | trans | -80.5 | 64.7 | 174.8 | -48.4 | 0 | 0 | 0 | 0 | 110.3 | H123 M127 | H123-S125 PolarHBondContact ND1-OG 3.43Å; H123-S125 PolarHBondContact O-N 3.27Å; H123-S125 PolarHBondContact O-OG 3.03Å; S125-M127 PolarHBondContact O-N 3.5Å |
| 126 | F | 59.9 | Low | 57.8 | Low | 184 Ų | 184 | 150.8 Ų | 150.8 | 81% | 0.807 | 78% | 0.783 | S | S | * | * | | | trans | -90.9 | 64.8 | 166.3 | -126.2 | -87.8 | 0 | 0 | 0 | 109 | L124 A128 | L124-F126 PolarHBondContact O-N 3.45Å; F126-A128 VanDerWaalsContact C-N 3.33Å; F126-A128 PolarHBondContact O-N 3.37Å |
| 127 | M | 58.6 | Low | 57.8 | Low | 176 Ų | 176 | 149.5 Ų | 149.5 | 87% | 0.867 | 77% | 0.773 | S | S | * | * | | | trans | -78.2 | 93.7 | 158.5 | -75.4 | -145.2 | 172.5 | 0 | 0 | 106.9 | S125 I129 | S125-M127 PolarHBondContact O-N 3.5Å; M127-I129 PolarHBondContact O-N 3.37Å |
| 128 | A | 67.1 | Low | 57.6 | Low | 80 Ų | 80 | 151.7 Ų | 151.7 | 66% | 0.661 | 78% | 0.778 | S | S | * | * | | | trans | -63.9 | 104.2 | 163.7 | 0 | 0 | 0 | 0 | 0 | 107.1 | F126 P130 | F126-A128 VanDerWaalsContact C-N 3.33Å; F126-A128 PolarHBondContact O-N 3.37Å; A128-P130 WeakPolarHBondContact O-CD 3.48Å |
| 129 | I | 63.7 | Low | 58 | Low | 151 Ų | 151 | 148 Ų | 148 | 77% | 0.774 | 77% | 0.771 | S | S | * | * | | | trans | -67.9 | 112.7 | 168.6 | -61.2 | 172 | 0 | 0 | 0 | 105.5 | M127 | M127-I129 PolarHBondContact O-N 3.37Š|
| 130 | P | 69.6 | Low | 58.2 | Low | 101 Ų | 101 | 147 Ų | 147 | 66% | 0.656 | 77% | 0.769 | S | S | * | * | P | Polyproline II helix | trans | -61.2 | 138 | 172.3 | 25.6 | -31.1 | 0 | 0 | 0 | 107.9 | A128 K132 | A128-P130 WeakPolarHBondContact O-CD 3.48Å; P130-K132 PolarHBondContact O-N 2.79Å; P130-K132 VanDerWaalsContact O-N 3.15Å |
| 131 | P | 65.3 | Low | 58 | Low | 122 Ų | 122 | 146.4 Ų | 146.4 | 79% | 0.792 | 77% | 0.765 | S | S | * | * | P | Polyproline II helix | trans | -55.2 | 127.3 | 178.3 | 22.7 | -31.7 | 0 | 0 | 0 | 108.5 | K133 | P131-K133 PolarHBondContact O-N 3.01Š|
| 132 | K | 56.5 | Low | 57.6 | Low | 179 Ų | 179 | 141.9 Ų | 141.9 | 78% | 0.778 | 76% | 0.758 | S | S | * | * | P | Polyproline II helix | trans | -56.2 | 116.6 | 166.3 | -85.1 | -172.5 | 174 | -178 | 0 | 106.1 | P130 D134 | P130-K132 PolarHBondContact O-N 2.79Å; P130-K132 VanDerWaalsContact O-N 3.15Å; K132-D134 PolarHBondContact O-N 3.15Å |
| 133 | K | 56 | Low | 57.5 | Low | 202 Ų | 202 | 143.9 Ų | 143.9 | 88% | 0.878 | 76% | 0.761 | S | S | * | * | | | trans | -70.3 | 73.1 | 169.8 | -153.3 | 174.1 | -173.1 | 178.9 | 0 | 106.2 | P131 Q135 | P131-K133 PolarHBondContact O-N 3.01Å; K133-Q135 PolarHBondContact O-N 3.05Å |
| 134 | D | 58 | Low | 57.2 | Low | 137 Ų | 137 | 142.2 Ų | 142.2 | 73% | 0.733 | 76% | 0.758 | S | S | * | * | | | trans | -65.1 | 119.8 | 163.9 | -73.8 | -32.5 | 0 | 0 | 0 | 105.7 | K132 D136 | K132-D134 PolarHBondContact O-N 3.15Å; D134-D136 PolarHBondContact O-N 2.83Å |
| 135 | Q | 51.8 | Low | 56.5 | Low | 179 Ų | 179 | 140.4 Ų | 140.4 | 84% | 0.836 | 75% | 0.753 | S | S | * | * | | | trans | -14 | 99 | 175.9 | -62 | -172.7 | -23 | 0 | 0 | 113.8 | K133 K137 | K133-Q135 PolarHBondContact O-N 3.05Å; Q135-K137 PolarHBondContact O-N 2.95Å |
| 136 | D | 47.7 | Very low | 56.3 | Low | 154 Ų | 154 | 144.6 Ų | 144.6 | 82% | 0.824 | 77% | 0.767 | S | S | * | * | | | trans | -66.3 | 88.9 | 150 | -154.4 | 12 | 0 | 0 | 0 | 104.8 | D134 T138 | D134-D136 PolarHBondContact O-N 2.83Å; D136-T138 PolarHBondContact O-N 3.26Å |
| 137 | K | 51 | Low | 55.7 | Low | 164 Ų | 164 | 140 Ų | 140 | 71% | 0.713 | 76% | 0.763 | S | S | * | * | | | trans | -54.1 | 107.9 | 168.1 | -179.7 | -177.3 | -179.2 | -169.8 | 0 | 104.2 | Q135 E139 | Q135-K137 PolarHBondContact O-N 2.95Å; K137-E139 PolarHBondContact O-N 3.03Å |
| 138 | T | 49.1 | Very low | 55 | Low | 126 Ų | 126 | 137.2 Ų | 137.2 | 77% | 0.773 | 76% | 0.761 | S | S | * | * | | | trans | -51.2 | 89.8 | 167.7 | -56.2 | 0 | 0 | 0 | 0 | 107.9 | D136 I140 | D136-T138 PolarHBondContact O-N 3.26Å; T138-I140 PolarHBondContact O-N 3.12Å |
| 139 | E | 53.7 | Low | 54.1 | Low | 167 Ų | 167 | 137.8 Ų | 137.8 | 78% | 0.78 | 77% | 0.765 | S | S | * | * | | | trans | -82.8 | 96.7 | 170.3 | -162.4 | 166.2 | -141.5 | 0 | 0 | 104.6 | K137 | K137-E139 PolarHBondContact O-N 3.03Š|
| 140 | I | 58.7 | Low | 53.1 | Low | 140 Ų | 140 | 139.3 Ų | 139.3 | 72% | 0.718 | 77% | 0.769 | S | S | * | * | | | trans | -51.1 | 124.7 | 172.8 | -60.8 | 166.6 | 0 | 0 | 0 | 107 | T138 A142 | T138-I140 PolarHBondContact O-N 3.12Å; I140-A142 PolarHBondContact O-N 3.03Å |
| 141 | P | 58.2 | Low | 51.9 | Low | 105 Ų | 105 | 139.6 Ų | 139.6 | 68% | 0.682 | 77% | 0.771 | S | S | * | * | | | trans | -69.9 | 110.3 | 176.1 | 27.1 | -30 | 0 | 0 | 0 | 108.2 | I143 | P141-I143 PolarHBondContact O-N 3.25Å; P141-I143 VanDerWaalsContact O-N 3.12Å |
| 142 | A | 48.5 | Very low | 51.1 | Low | 79 Ų | 79 | 140.8 Ų | 140.8 | 65% | 0.653 | 78% | 0.776 | S | S | * | * | | | trans | -65.9 | 105.5 | 164 | 0 | 0 | 0 | 0 | 0 | 108 | I140 N144 | I140-A142 PolarHBondContact O-N 3.03Å; A142-N144 PolarHBondContact O-N 2.67Å |
| 143 | I | 59.5 | Low | 50.4 | Low | 162 Ų | 162 | 137.8 Ų | 137.8 | 83% | 0.831 | 77% | 0.773 | S | S | * | * | | | trans | -75.4 | 93.2 | 174.9 | -48.7 | 171.3 | 0 | 0 | 0 | 106.9 | P141 | P141-I143 PolarHBondContact O-N 3.25Å; P141-I143 VanDerWaalsContact O-N 3.12Å |
| 144 | N | 52.6 | Low | 49.7 | Very low | 131 Ų | 131 | 136.2 Ų | 136.2 | 70% | 0.701 | 77% | 0.768 | S | S | * | * | | | trans | -78 | 123.9 | 171.1 | -69.7 | -33.3 | 0 | 0 | 0 | 109.7 | A142 | A142-N144 PolarHBondContact O-N 2.67Š|
| 145 | T | 44.1 | Very low | 49.1 | Very low | 121 Ų | 121 | 133.9 Ų | 133.9 | 74% | 0.742 | 76% | 0.763 | S | S | * | * | | | | 52.3 | 108.6 | 129.8 | -49.8 | 0 | 0 | 0 | 0 | 117.8 | | |
| 146 | I | 52.2 | Low | 48.5 | Very low | 176 Ų | 176 | 131.8 Ų | 131.8 | 90% | 0.903 | 76% | 0.762 | S | S | * | * | | | trans | -118.1 | 118.1 | 143.4 | -47.2 | 178.3 | 0 | 0 | 0 | 106.9 | | |
| 147 | A | 48 | Very low | 48.5 | Very low | 87 Ų | 87 | 129.7 Ų | 129.7 | 72% | 0.719 | 76% | 0.757 | S | S | * | * | | | trans | -75.4 | 148.7 | 178.7 | 0 | 0 | 0 | 0 | 0 | 111.6 | | |
| 148 | S | 43.1 | Very low | 48.1 | Very low | 118 Ų | 118 | 127.6 Ų | 127.6 | 83% | 0.825 | 76% | 0.758 | S | S | * | * | | | trans | -159.5 | 109.1 | 149.3 | -173.3 | 0 | 0 | 0 | 0 | 110.7 | | |
| 149 | A | 48.7 | Very low | 47.8 | Very low | 92 Ų | 92 | 127.8 Ų | 127.8 | 76% | 0.76 | 76% | 0.759 | S | S | * | * | | | trans | 35 | 139.8 | 147.7 | 0 | 0 | 0 | 0 | 0 | 120.4 | | |
| 150 | E | 43.6 | Very low | 47.5 | Very low | 184 Ų | 184 | 128.3 Ų | 128.3 | 86% | 0.86 | 76% | 0.762 | S | S | * | * | | | cis | -171.8 | 150.6 | -6.8 | 177.9 | 172.2 | 151.7 | 0 | 0 | 104.3 | | |
| 151 | P | 42.7 | Very low | 46.5 | Very low | 106 Ų | 106 | 126 Ų | 126 | 69% | 0.688 | 76% | 0.763 | S | S | * | * | | | trans | -101.9 | 154.8 | -161.8 | 36.7 | -28.7 | 0 | 0 | 0 | 113.7 | | |
| 152 | T | 48.9 | Very low | 45.8 | Very low | 147 Ų | 147 | 127.4 Ų | 127.4 | 90% | 0.902 | 77% | 0.77 | S | S | * | * | | | trans | -150.5 | 120.9 | 154 | -63.1 | 0 | 0 | 0 | 0 | 110.6 | | |
| 153 | V | 41.3 | Very low | 45.6 | Very low | 117 Ų | 117 | 128.9 Ų | 128.9 | 71% | 0.709 | 77% | 0.771 | S | S | * | * | | | trans | -89.5 | 137.1 | 176 | -170.5 | 0 | 0 | 0 | 0 | 108.2 | | |
| 154 | H | 43 | Very low | 44.7 | Very low | 168 Ų | 168 | 128.3 Ų | 128.3 | 78% | 0.778 | 77% | 0.769 | S | S | * | * | | | | 160 | 138.1 | 127.7 | -112.6 | -84.5 | 0 | 0 | 0 | 115.4 | | |
| 155 | S | 43.8 | Very low | 44.2 | Very low | 89 Ų | 89 | 126.3 Ų | 126.3 | 62% | 0.622 | 77% | 0.771 | S | S | * | * | | | trans | 71 | 132.4 | 145.9 | -61 | 0 | 0 | 0 | 0 | 117.6 | | |
| 156 | T | 40.7 | Very low | 43.9 | Very low | 135 Ų | 135 | 126.8 Ų | 126.8 | 83% | 0.828 | 77% | 0.773 | S | S | * | * | | | cis | -174.9 | 168.5 | 29 | 9.9 | 0 | 0 | 0 | 0 | 109.9 | | |
| 157 | P | 47 | Very low | 43.4 | Very low | 110 Ų | 110 | 125.5 Ų | 125.5 | 71% | 0.714 | 77% | 0.768 | S | S | * | * | | | trans | -113.6 | -174.1 | -148.5 | 41.3 | -33.3 | 0 | 0 | 0 | 117.3 | | |
| 158 | T | 42.1 | Very low | 43.2 | Very low | 120 Ų | 120 | 128.2 Ų | 128.2 | 74% | 0.736 | 77% | 0.771 | S | S | * | * | | | trans | 100 | 114.9 | 150.3 | -49.8 | 0 | 0 | 0 | 0 | 117.6 | | |
| 159 | T | 44.1 | Very low | 43.2 | Very low | 129 Ų | 129 | 127.8 Ų | 127.8 | 79% | 0.791 | 77% | 0.765 | S | S | * | * | | | | -179.5 | 146.2 | 109.8 | -62.6 | 0 | 0 | 0 | 0 | 111.9 | | |
| 160 | E | 46 | Very low | 43 | Very low | 178 Ų | 178 | 132.4 Ų | 132.4 | 83% | 0.832 | 77% | 0.771 | S | S | * | * | | | trans | -65.9 | 154.6 | -165.4 | -61.3 | 162.2 | 145.5 | 0 | 0 | 118.9 | | |
| 161 | A | 38.6 | Very low | 43.1 | Very low | 91 Ų | 91 | 128 Ų | 128 | 75% | 0.752 | 77% | 0.766 | S | S | * | * | | | | 161 | 105.9 | 128.9 | 0 | 0 | 0 | 0 | 0 | 109.2 | | |
| 162 | V | 44 | Very low | 43.3 | Very low | 135 Ų | 135 | 128.1 Ų | 128.1 | 82% | 0.818 | 77% | 0.77 | S | S | * | * | | | | 52 | 122.1 | 70.8 | -177.7 | 0 | 0 | 0 | 0 | 110.9 | | |
| 163 | V | 43.1 | Very low | 43.3 | Very low | 111 Ų | 111 | 127 Ų | 127 | 67% | 0.673 | 77% | 0.768 | S | S | * | * | | | cis | 179.9 | 149.7 | -4.1 | 107.1 | 0 | 0 | 0 | 0 | 106.5 | | |
| 164 | N | 40.2 | Very low | 43.8 | Very low | 150 Ų | 150 | 129.6 Ų | 129.6 | 80% | 0.802 | 77% | 0.772 | S | S | * | * | | | trans | 73 | 149.3 | 149 | -68.6 | 0.7 | 0 | 0 | 0 | 125.4 | | |
| 165 | A | 41.9 | Very low | 44 | Very low | 89 Ų | 89 | 126.2 Ų | 126.2 | 74% | 0.736 | 77% | 0.768 | S | S | * | * | | | trans | 90.7 | 102.2 | 158 | 0 | 0 | 0 | 0 | 0 | 116.1 | | |
| 166 | V | 38.2 | Very low | 44.4 | Very low | 130 Ų | 130 | 129.9 Ų | 129.9 | 79% | 0.788 | 78% | 0.778 | S | S | * | * | | | | 85.6 | 137.3 | 74.3 | 167.7 | 0 | 0 | 0 | 0 | 111.9 | | |
| 167 | D | 43.1 | Very low | 45.1 | Very low | 150 Ų | 150 | 128 Ų | 128 | 80% | 0.802 | 78% | 0.776 | S | S | * | * | | | trans | 85.1 | 107.3 | 171.4 | -66 | -26.6 | 0 | 0 | 0 | 119.2 | | |
| 168 | N | 42.4 | Very low | 45.3 | Very low | 143 Ų | 143 | 128.8 Ų | 128.8 | 77% | 0.765 | 78% | 0.784 | S | S | * | * | | | | 159 | 133 | 100.8 | -165.7 | 39 | 0 | 0 | 0 | 111.1 | | |
| 169 | P | 44.6 | Very low | 46.4 | Very low | 110 Ų | 110 | 127.7 Ų | 127.7 | 71% | 0.714 | 79% | 0.787 | S | S | * | * | | | trans | -105.9 | 115.4 | 172.2 | 34.2 | -21.3 | 0 | 0 | 0 | 111.3 | | |
| 170 | E | 43.3 | Very low | 47.1 | Very low | 188 Ų | 188 | 127.4 Ų | 127.4 | 88% | 0.879 | 79% | 0.788 | S | S | * | * | | | trans | -178 | 160.5 | 155.5 | -114.8 | -179.7 | 122.6 | 0 | 0 | 111.8 | | |
| 171 | A | 45.6 | Very low | 47.4 | Very low | 92 Ų | 92 | 128.3 Ų | 128.3 | 76% | 0.76 | 79% | 0.792 | S | S | * | * | | | trans | 93.4 | 95.2 | 178.3 | 0 | 0 | 0 | 0 | 0 | 114.6 | | |
| 172 | S | 46.7 | Very low | 48.5 | Very low | 109 Ų | 109 | 130.2 Ų | 130.2 | 76% | 0.762 | 79% | 0.794 | S | S | * | * | | | | 71.4 | 111.3 | 61.2 | -164.8 | 0 | 0 | 0 | 0 | 114.2 | | |
| 173 | S | 50.6 | Low | 49.3 | Very low | 123 Ų | 123 | 131.1 Ų | 131.1 | 86% | 0.86 | 80% | 0.795 | S | S | * | * | | | trans | -174.8 | 78.1 | 160.3 | -72.5 | 0 | 0 | 0 | 0 | 106.4 | | |
| 174 | E | 49.8 | Very low | 50.3 | Low | 171 Ų | 171 | 130.8 Ų | 130.8 | 80% | 0.799 | 79% | 0.793 | S | S | * | * | | | | 64.5 | 107.2 | 86.2 | -165.6 | 170.6 | -175.9 | 0 | 0 | 116.3 | | |
| 175 | S | 48.1 | Very low | 50.7 | Low | 98 Ų | 98 | 127.8 Ų | 127.8 | 69% | 0.685 | 79% | 0.789 | S | S | * | * | | | trans | 62.4 | 141.8 | 149.1 | 80.9 | 0 | 0 | 0 | 0 | 118.9 | | |
| 176 | I | 51.9 | Low | 51.5 | Low | 166 Ų | 166 | 132 Ų | 132 | 85% | 0.851 | 79% | 0.793 | S | S | * | * | | | | -148.7 | 145.2 | 70.8 | -72.4 | 161.4 | 0 | 0 | 0 | 111.5 | | |
| 177 | A | 55.7 | Low | 52.5 | Low | 94 Ų | 94 | 132.3 Ų | 132.3 | 78% | 0.777 | 80% | 0.796 | S | S | * | * | | | trans | -75.8 | 152.9 | -172.2 | 0 | 0 | 0 | 0 | 0 | 115.8 | | |
| 178 | S | 51.3 | Low | 53.6 | Low | 127 Ų | 127 | 131 Ų | 131 | 89% | 0.888 | 79% | 0.793 | S | S | * | * | | | trans | -97.6 | 129.9 | 160.8 | -66.2 | 0 | 0 | 0 | 0 | 109.8 | | |
| 179 | A | 65 | Low | 54.7 | Low | 97 Ų | 97 | 129.8 Ų | 129.8 | 80% | 0.802 | 80% | 0.796 | S | S | * | * | | | trans | -108.5 | 141.7 | 171.1 | 0 | 0 | 0 | 0 | 0 | 110 | | |
| 180 | P | 58 | Low | 55.6 | Low | 124 Ų | 124 | 130.6 Ų | 130.6 | 81% | 0.805 | 80% | 0.799 | S | S | * | * | | | trans | -90.7 | 163.7 | -177.6 | 37 | -34.7 | 0 | 0 | 0 | 113.3 | | |
| 181 | E | 53.7 | Low | 56.2 | Low | 197 Ų | 197 | 130.6 Ų | 130.6 | 92% | 0.921 | 80% | 0.799 | S | S | * | * | | | trans | -53.5 | 141.3 | -168.6 | -62.8 | 166.5 | 115.8 | 0 | 0 | 116.3 | | |
| 182 | T | 60.3 | Low | 56.7 | Low | 130 Ų | 130 | 136 Ų | 136 | 80% | 0.798 | 82% | 0.822 | S | S | * | * | | | trans | -100.8 | 115.4 | 165.6 | -63.2 | 0 | 0 | 0 | 0 | 109.2 | | |
| 183 | N | 62.5 | Low | 57.2 | Low | 154 Ų | 154 | 137.4 Ų | 137.4 | 82% | 0.824 | 83% | 0.825 | S | S | * | * | | | trans | -94.3 | 119.6 | 170.4 | -167.4 | -12 | 0 | 0 | 0 | 108.4 | | |
| 184 | T | 63.2 | Low | 57.6 | Low | 105 Ų | 105 | 138.1 Ų | 138.1 | 64% | 0.644 | 82% | 0.823 | S | S | * | * | | | trans | -110.7 | 108 | 175.7 | -51.5 | 0 | 0 | 0 | 0 | 109 | | |
| 185 | A | 48.3 | Very low | 58 | Low | 86 Ų | 86 | 136.3 Ų | 136.3 | 71% | 0.711 | 82% | 0.824 | S | S | * | * | | | trans | -104.9 | 118.6 | 162.5 | 0 | 0 | 0 | 0 | 0 | 108.3 | | |
| 186 | Q | 59.8 | Low | 58.6 | Low | 177 Ų | 177 | 138.5 Ų | 138.5 | 83% | 0.827 | 83% | 0.833 | S | S | * | * | | | trans | -122.7 | 113.6 | 159.3 | -75.4 | -164.2 | -86.3 | 0 | 0 | 108.5 | | |
| 187 | V | 58 | Low | 59 | Low | 138 Ų | 138 | 136.8 Ų | 136.8 | 84% | 0.836 | 83% | 0.831 | S | S | * | * | | | trans | -86.7 | 132.8 | 166 | 174.4 | 0 | 0 | 0 | 0 | 106.9 | | |
| 188 | T | 66.6 | Low | 59.2 | Low | 123 Ų | 123 | 139.7 Ų | 139.7 | 76% | 0.755 | 84% | 0.835 | S | S | * | * | | | trans | -123 | 117.7 | 167.4 | -57.7 | 0 | 0 | 0 | 0 | 107.7 | | |
| 189 | S | 65.9 | Low | 59.8 | Low | 116 Ų | 116 | 140.6 Ų | 140.6 | 81% | 0.811 | 83% | 0.831 | S | S | * | * | | | trans | -139.1 | 118.4 | 162.2 | -167.5 | 0 | 0 | 0 | 0 | 106.4 | | |
| 190 | T | 63.3 | Low | 59.4 | Low | 127 Ų | 127 | 143.9 Ų | 143.9 | 78% | 0.779 | 83% | 0.834 | S | S | * | * | | | trans | -113.1 | 123.2 | 175.9 | -58.9 | 0 | 0 | 0 | 0 | 107.7 | | |
| 191 | E | 56 | Low | 59.5 | Low | 189 Ų | 189 | 145.6 Ų | 145.6 | 88% | 0.883 | 84% | 0.836 | S | S | * | * | | | trans | -91.6 | 129.9 | 171.7 | -178.3 | -175.1 | 157.7 | 0 | 0 | 108.7 | | |
| 192 | V | 56 | Low | 60 | Low | 205 Ų | 205 | 140.9 Ų | 140.9 | 100% | 1.242 | 83% | 0.828 | S | S | * | * | | | trans | -144.3 | 0 | 148.4 | -179.6 | 0 | 0 | 0 | 0 | 107 | | |