| 1 | M | 90.5 | Very high | 97.4 | Very high | 134 Ų | 134 | 90.5 Ų | 90.5 | 66% | 0.66 | 55% | 0.548 | S | S | * | . | | | | 0 | -51.3 | 0 | -60 | -45.8 | -91 | 0 | 0 | 113.4 | A3 A4 K5 V16 V23 | M1-A3 PolarHBondContact O-N 3.4Å; M1-A4 PolarHBondContact O-N 2.97Å; M1-K5 PolarHBondContact O-N 2.86Å; M1-V16 HydrophobicContact SD-CG1 3.98Å; M1-V23 HydrophobicContact CE-CG1 4.03Å |
| 2 | A | 96.6 | Very high | 97.5 | Very high | 85 Ų | 85 | 91 Ų | 91 | 70% | 0.702 | 54% | 0.544 | S | S | * | . | H | α-helix | trans | -55.4 | -44.3 | -177.9 | 0 | 0 | 0 | 0 | 0 | 114.3 | K5 L6 | A2-K5 WeakPolarHBondContact O-CB 3.41Å; A2-K5 PolarHBondContact O-N 3.41Å; A2-L6 PolarHBondContact O-N 3.35Å; A2-L6 VanDerWaalsContact O-N 3.08Å |
| 3 | A | 97.3 | Very high | 97.6 | Very high | 69 Ų | 69 | 93.7 Ų | 93.7 | 57% | 0.57 | 57% | 0.57 | S | S | * | * | H | α-helix | trans | -62.2 | -45.5 | 177.4 | 0 | 0 | 0 | 0 | 0 | 112.7 | M1 K5 L6 L7 | M1-A3 PolarHBondContact O-N 3.4Å; A3-K5 VanDerWaalsContact C-N 3.3Å; A3-K5 PolarHBondContact O-N 3.13Å; A3-L6 PolarHBondContact O-N 3.22Å; A3-L7 WeakPolarHBondContact O-CB 3.26Å; A3-L7 VanDerWaalsContact O-CG 3.26Å; A3-L7 WeakPolarHBondContact O-CG 3.44Å; A3-L7 PolarHBondContact O-N 3.4Å |
| 4 | A | 98 | Very high | 97.6 | Very high | 21 Ų | 21 | 90.8 Ų | 90.8 | 17% | 0.174 | 55% | 0.552 | C | S | . | * | H | α-helix | trans | -60.9 | -40 | 178.1 | 0 | 0 | 0 | 0 | 0 | 112.1 | M1 H8 V16 | M1-A4 PolarHBondContact O-N 2.97Å; A4-H8 VanDerWaalsContact O-CB 3.24Å; A4-H8 WeakPolarHBondContact O-CB 3.35Å; A4-H8 PolarHBondContact O-N 3.29Å; A4-V16 HydrophobicContact CB-CG2 3.34Å |
| 5 | K | 98 | Very high | 97.7 | Very high | 126 Ų | 126 | 92.9 Ų | 92.9 | 55% | 0.548 | 57% | 0.565 | S | S | . | * | H | α-helix | trans | -57.5 | -53.5 | 173.3 | -179.9 | 85.4 | -175.3 | 74 | 0 | 110.9 | M1 A2 A3 L7 H8 D9 | M1-K5 PolarHBondContact O-N 2.86Å; A2-K5 WeakPolarHBondContact O-CB 3.41Å; A2-K5 PolarHBondContact O-N 3.41Å; A3-K5 VanDerWaalsContact C-N 3.3Å; A3-K5 PolarHBondContact O-N 3.13Å; K5-L7 PolarHBondContact O-N 3.2Å; K5-H8 PolarHBondContact O-N 2.93Å; K5-D9 IonicContact NZ-OD1 2.82Å; K5-D9 PolarHBondContact NZ-OD1 3.48Å; K5-D9 IonicContact NZ-OD2 2.67Å; K5-D9 PolarHBondContact NZ-OD2 3.1Å; K5-D9 PolarHBondContact O-N 3.25Å |
| 6 | L | 98.7 | Very high | 97.7 | Very high | 110 Ų | 110 | 91.7 Ų | 91.7 | 58% | 0.576 | 56% | 0.557 | S | S | * | * | H | α-helix | trans | -61.8 | -46.3 | -177.2 | -176.1 | 148.9 | 0 | 0 | 0 | 111.8 | A2 A3 D9 C10 | A2-L6 PolarHBondContact O-N 3.35Å; A2-L6 VanDerWaalsContact O-N 3.08Å; A3-L6 PolarHBondContact O-N 3.22Å; L6-D9 PolarHBondContact O-N 2.99Å; L6-C10 VanDerWaalsContact O-N 3.1Å; L6-C10 VanDerWaalsContact O-SG 3.4Å; L6-C10 PolarHBondContact O-SG 3.2Å; L6-C10 PolarHBondContact O-N 3.08Å |
| 7 | L | 98.5 | Very high | 97.7 | Very high | 73 Ų | 73 | 96 Ų | 96 | 38% | 0.382 | 58% | 0.575 | S | S | . | * | H | α-helix | trans | -65.5 | -41.9 | -179.5 | -67.5 | 170.1 | 0 | 0 | 0 | 111.8 | A3 K5 D9 C10 L12 V14 | A3-L7 WeakPolarHBondContact O-CB 3.26Å; A3-L7 VanDerWaalsContact O-CG 3.26Å; A3-L7 WeakPolarHBondContact O-CG 3.44Å; A3-L7 PolarHBondContact O-N 3.4Å; K5-L7 PolarHBondContact O-N 3.2Å; L7-D9 VanDerWaalsContact C-N 3.33Å; L7-D9 PolarHBondContact O-N 3.21Å; L7-C10 WeakPolarHBondContact O-CB 3.49Å; L7-C10 PolarHBondContact O-N 3.39Å; L7-L12 VanDerWaalsContact O-N 3.13Å; L7-L12 HydrophobicContact CD2-CD1 3.88Å; L7-L12 PolarHBondContact O-N 3.34Å; L7-L12 HydrophobicContact CB-CD1 4.33Å; L7-L12 WeakPolarHBondContact O-CB 3.48Å; L7-V14 HydrophobicContact CD1-CG1 4.27Å; L7-V14 HydrophobicContact CB-CG1 3.66Å |
| 8 | H | 98.3 | Very high | 97.6 | Very high | 118 Ų | 118 | 95.1 Ų | 95.1 | 55% | 0.546 | 56% | 0.564 | S | S | . | * | H | α-helix | trans | -59.2 | -44 | 173 | 175.1 | -83.4 | 0 | 0 | 0 | 111.8 | A4 K5 C10 G11 V14 | A4-H8 VanDerWaalsContact O-CB 3.24Å; A4-H8 WeakPolarHBondContact O-CB 3.35Å; A4-H8 PolarHBondContact O-N 3.29Å; K5-H8 PolarHBondContact O-N 2.93Å; H8-C10 PolarHBondContact O-N 3.32Å; H8-G11 WeakPolarHBondContact O-CA 3.24Å; H8-G11 PolarHBondContact O-N 3.47Å; H8-V14 HydrophobicContact CB-CG2 3.84Å |
| 9 | D | 98.6 | Very high | 97.7 | Very high | 99 Ų | 99 | 95.7 Ų | 95.7 | 53% | 0.529 | 58% | 0.581 | S | S | . | * | H | α-helix | trans | -65.4 | -25.9 | 179.8 | -65.5 | -13 | 0 | 0 | 0 | 112.3 | K5 L6 L7 G11 | K5-D9 IonicContact NZ-OD1 2.82Å; K5-D9 PolarHBondContact NZ-OD1 3.48Å; K5-D9 IonicContact NZ-OD2 2.67Å; K5-D9 PolarHBondContact NZ-OD2 3.1Å; K5-D9 PolarHBondContact O-N 3.25Å; L6-D9 PolarHBondContact O-N 2.99Å; L7-D9 VanDerWaalsContact C-N 3.33Å; L7-D9 PolarHBondContact O-N 3.21Å; D9-G11 PolarHBondContact O-N 3.31Å |
| 10 | C | 98.5 | Very high | 97.6 | Very high | 91 Ų | 91 | 97.6 Ų | 97.6 | 62% | 0.615 | 58% | 0.577 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -77.2 | 4.3 | 169.2 | -66.1 | 0 | 0 | 0 | 0 | 113.9 | L6 L7 H8 L12 | L6-C10 VanDerWaalsContact O-N 3.1Å; L6-C10 VanDerWaalsContact O-SG 3.4Å; L6-C10 PolarHBondContact O-SG 3.2Å; L6-C10 PolarHBondContact O-N 3.08Å; L7-C10 WeakPolarHBondContact O-CB 3.49Å; L7-C10 PolarHBondContact O-N 3.39Å; H8-C10 PolarHBondContact O-N 3.32Å; C10-L12 HydrophobicContact CB-CD1 3.94Å |
| 11 | G | 98.6 | Very high | 97.6 | Very high | 70 Ų | 70 | 100.8 Ų | 100.8 | 72% | 0.722 | 59% | 0.591 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 81.3 | 11.1 | 179.9 | 0 | 0 | 0 | 0 | 0 | 114.5 | H8 D9 | H8-G11 WeakPolarHBondContact O-CA 3.24Å; H8-G11 PolarHBondContact O-N 3.47Å; D9-G11 PolarHBondContact O-N 3.31Å |
| 12 | L | 98.6 | Very high | 97.9 | Very high | 96 Ų | 96 | 97.4 Ų | 97.4 | 50% | 0.503 | 57% | 0.571 | S | S | . | * | | | trans | -82.2 | 137.7 | 178 | -66.9 | 137.7 | 0 | 0 | 0 | 110.8 | L7 C10 V14 | L7-L12 VanDerWaalsContact O-N 3.13Å; L7-L12 HydrophobicContact CD2-CD1 3.88Å; L7-L12 PolarHBondContact O-N 3.34Å; L7-L12 HydrophobicContact CB-CD1 4.33Å; L7-L12 WeakPolarHBondContact O-CB 3.48Å; C10-L12 HydrophobicContact CB-CD1 3.94Å; L12-V14 PolarHBondContact O-N 3.06Å |
| 13 | S | 98.1 | Very high | 97.9 | Very high | 126 Ų | 126 | 97.9 Ų | 97.9 | 88% | 0.881 | 57% | 0.565 | S | S | * | * | | | trans | -69.5 | 124.8 | 168.3 | -172.1 | 0 | 0 | 0 | 0 | 109.5 | | |
| 14 | V | 98.3 | Very high | 97.8 | Very high | 53 Ų | 53 | 96.6 Ų | 96.6 | 32% | 0.321 | 56% | 0.559 | S | S | . | * | | | trans | -134.2 | 145 | -175.5 | -74.1 | 0 | 0 | 0 | 0 | 111.6 | L7 H8 L12 | L7-V14 HydrophobicContact CD1-CG1 4.27Å; L7-V14 HydrophobicContact CB-CG1 3.66Å; H8-V14 HydrophobicContact CB-CG2 3.84Å; L12-V14 PolarHBondContact O-N 3.06Å |
| 15 | V | 98.4 | Very high | 97.7 | Very high | 123 Ų | 123 | 96.4 Ų | 96.4 | 75% | 0.745 | 56% | 0.559 | S | S | * | * | | | trans | -124.2 | 133.8 | 173.8 | 178.2 | 0 | 0 | 0 | 0 | 108.5 | L17 | V15-L17 HydrophobicContact CG1-CD2 3.99Å; V15-L17 HydrophobicContact CG1-CG 4.39Å |
| 16 | V | 97.6 | Very high | 97.7 | Very high | 73 Ų | 73 | 102.3 Ų | 102.3 | 44% | 0.442 | 58% | 0.578 | S | S | . | * | | | trans | -113.6 | 124.4 | 173.9 | -178.8 | 0 | 0 | 0 | 0 | 108.5 | M1 A4 | M1-V16 HydrophobicContact SD-CG1 3.98Å; A4-V16 HydrophobicContact CB-CG2 3.34Å |
| 17 | L | 98.1 | Very high | 97.6 | Very high | 165 Ų | 165 | 102.1 Ų | 102.1 | 86% | 0.864 | 58% | 0.581 | S | S | * | * | | | trans | -104.9 | 114 | 173.7 | -57.6 | 178.6 | 0 | 0 | 0 | 108.6 | V15 | V15-L17 HydrophobicContact CG1-CD2 3.99Å; V15-L17 HydrophobicContact CG1-CG 4.39Å |
| 18 | E | 97.2 | Very high | 97.5 | Very high | 79 Ų | 79 | 105.5 Ų | 105.5 | 37% | 0.369 | 59% | 0.59 | S | S | . | * | | | trans | -108.9 | 133 | 176.5 | 175.2 | 57.5 | -119.2 | 0 | 0 | 109 | R20 R22 | E18-R20 VanDerWaalsContact C-N 3.33Å; E18-R20 HydrophobicContact CG-CB 4.31Å; E18-R20 PolarHBondContact OE1-N 2.67Å; E18-R20 IonicContact OE1-NH1 3.85Å; E18-R22 WeakPolarHBondContact CG-O 3.43Å |
| 19 | A | 98.1 | Very high | 97.4 | Very high | 107 Ų | 107 | 105.6 Ų | 105.6 | 88% | 0.884 | 60% | 0.599 | S | S | * | * | S | Bend | trans | -76.8 | -24.7 | -177.1 | 0 | 0 | 0 | 0 | 0 | 112.3 | | |
| 20 | R | 96.6 | Very high | 97.3 | Very high | 133 Ų | 133 | 107 Ų | 107 | 50% | 0.502 | 61% | 0.605 | S | S | . | * | S | Bend | trans | -90.3 | 164.9 | 178.5 | -61.6 | -174.8 | -178.4 | 89 | -0.4 | 111.7 | E18 R22 | E18-R20 VanDerWaalsContact C-N 3.33Å; E18-R20 HydrophobicContact CG-CB 4.31Å; E18-R20 PolarHBondContact OE1-N 2.67Å; E18-R20 IonicContact OE1-NH1 3.85Å; R20-R22 PolarHBondContact O-N 2.82Å |
| 21 | D | 96.9 | Very high | 96.8 | Very high | 165 Ų | 165 | 117.7 Ų | 117.7 | 88% | 0.882 | 63% | 0.633 | S | S | * | * | S | Bend | trans | -74 | -2 | 170.4 | 65.2 | -20.7 | 0 | 0 | 0 | 113.8 | | |
| 22 | R | 96.4 | Very high | 96.7 | Very high | 64 Ų | 64 | 120.1 Ų | 120.1 | 24% | 0.242 | 63% | 0.628 | C | S | . | * | S | Bend | trans | -140.5 | 157.3 | 178.4 | 63.4 | 158.2 | -173.9 | 81 | 3.4 | 112.5 | E18 R20 G25 T27 Y28 | E18-R22 WeakPolarHBondContact CG-O 3.43Å; R20-R22 PolarHBondContact O-N 2.82Å; R22-G25 VanDerWaalsContact NH1-O 3.1Å; R22-G25 PolarHBondContact NH2-O 3.14Å; R22-G25 VanDerWaalsContact NH2-O 3.08Å; R22-G25 PolarHBondContact NH1-O 3.08Å; R22-T27 PolarHBondContact NH1-O 3.1Å; R22-T27 VanDerWaalsContact NH1-O 3.14Å; R22-Y28 VanDerWaalsContact CD-CE2 3.49Å |
| 23 | V | 96.3 | Very high | 96.6 | Very high | 94 Ų | 94 | 121.3 Ų | 121.3 | 57% | 0.57 | 64% | 0.635 | S | S | * | * | S | Bend | trans | -83.5 | 170.5 | 173 | -59.8 | 0 | 0 | 0 | 0 | 112.1 | M1 | M1-V23 HydrophobicContact CE-CG1 4.03Š|
| 24 | G | 96.1 | Very high | 96.5 | Very high | 42 Ų | 42 | 121.1 Ų | 121.1 | 43% | 0.433 | 62% | 0.621 | S | S | . | * | S | Bend | trans | 102.8 | -13.4 | 172.6 | 0 | 0 | 0 | 0 | 0 | 115.2 | R26 T27 | G24-R26 VanDerWaalsContact O-N 3.14Å; G24-R26 PolarHBondContact O-N 3.46Å; G24-T27 CarbonylContact C-O 3.58Å; G24-T27 PolarHBondContact O-N 3.06Å |
| 25 | G | 96.1 | Very high | 96.4 | Very high | 18 Ų | 18 | 125.1 Ų | 125.1 | 19% | 0.186 | 64% | 0.639 | C | S | . | * | T | Hydrogen-bonded Turn | trans | 60.2 | -115.8 | 177.8 | 0 | 0 | 0 | 0 | 0 | 111.9 | R22 T27 | R22-G25 VanDerWaalsContact NH1-O 3.1Å; R22-G25 PolarHBondContact NH2-O 3.14Å; R22-G25 VanDerWaalsContact NH2-O 3.08Å; R22-G25 PolarHBondContact NH1-O 3.08Å; G25-T27 VanDerWaalsContact C-N 3.28Å; G25-T27 PolarHBondContact O-N 3.14Å |
| 26 | R | 97 | Very high | 96.3 | Very high | 249 Ų | 249 | 125.2 Ų | 125.2 | 94% | 0.94 | 63% | 0.632 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -70.5 | -21.8 | 178.2 | -68.8 | -177.7 | -65 | -170.8 | -0.1 | 113.5 | G24 | G24-R26 VanDerWaalsContact O-N 3.14Å; G24-R26 PolarHBondContact O-N 3.46Å |
| 27 | T | 97.4 | Very high | 96.2 | Very high | 106 Ų | 106 | 128.7 Ų | 128.7 | 65% | 0.65 | 65% | 0.645 | S | S | * | * | | | trans | -83.4 | 124.3 | 174.7 | -53.8 | 0 | 0 | 0 | 0 | 109 | R22 G24 G25 | R22-T27 PolarHBondContact NH1-O 3.1Å; R22-T27 VanDerWaalsContact NH1-O 3.14Å; G24-T27 CarbonylContact C-O 3.58Å; G24-T27 PolarHBondContact O-N 3.06Å; G25-T27 VanDerWaalsContact C-N 3.28Å; G25-T27 PolarHBondContact O-N 3.14Å |
| 28 | Y | 97.4 | Very high | 96.1 | Very high | 144 Ų | 144 | 126.1 Ų | 126.1 | 57% | 0.565 | 63% | 0.629 | S | S | * | * | | | trans | -142.2 | 128.4 | 176.4 | -174.8 | -142.3 | 0 | 0 | 0 | 110.2 | R22 I30 | R22-Y28 VanDerWaalsContact CD-CE2 3.49Å; Y28-I30 HydrophobicContact CD1-CD1 4.49Å; Y28-I30 HydrophobicContact CD1-CG1 4.18Å; Y28-I30 HydrophobicContact CE1-CD1 3.93Å; Y28-I30 HydrophobicContact CE1-CG1 3.65Å |
| 29 | T | 96.2 | Very high | 96 | Very high | 121 Ų | 121 | 129.7 Ų | 129.7 | 74% | 0.742 | 65% | 0.649 | S | S | * | * | | | trans | -117.9 | 130.5 | 176.3 | -55.3 | 0 | 0 | 0 | 0 | 108.3 | | |
| 30 | I | 95.7 | Very high | 95.9 | Very high | 128 Ų | 128 | 131.6 Ų | 131.6 | 66% | 0.656 | 63% | 0.63 | S | S | * | * | | | trans | -100.8 | 140.3 | 174.8 | -57.2 | 174.6 | 0 | 0 | 0 | 107.5 | Y28 | Y28-I30 HydrophobicContact CD1-CD1 4.49Å; Y28-I30 HydrophobicContact CD1-CG1 4.18Å; Y28-I30 HydrophobicContact CE1-CD1 3.93Å; Y28-I30 HydrophobicContact CE1-CG1 3.65Å |
| 31 | R | 88.2 | Confident | 95.8 | Very high | 315 Ų | 315 | 131.5 Ų | 131.5 | 100% | 1.189 | 64% | 0.641 | S | S | * | * | | | trans | -84.2 | 0 | 176.2 | -81 | -170.3 | 170.3 | 112.8 | -1.9 | 111.5 | | |