| 1 | M | 46 | Very low | 57.9 | Low | 243 Ų | 243 | 140.2 Ų | 140.2 | 100% | 1.197 | 77% | 0.769 | S | S | * | * | | | | 0 | 96.9 | 0 | -66.6 | -179.8 | -172.3 | 0 | 0 | 105.5 | | |
| 2 | E | 51.1 | Low | 58 | Low | 195 Ų | 195 | 135.4 Ų | 135.4 | 91% | 0.911 | 75% | 0.748 | S | S | * | * | | | trans | -78.2 | 133 | 178.5 | -81 | 175.1 | 145 | 0 | 0 | 109.7 | V4 | E2-V4 PolarHBondContact O-N 3.08Š|
| 3 | S | 61.7 | Low | 58.3 | Low | 112 Ų | 112 | 135.2 Ų | 135.2 | 78% | 0.783 | 74% | 0.737 | S | S | * | * | | | trans | -70.4 | 107.3 | -168.9 | -40.7 | 0 | 0 | 0 | 0 | 110.9 | A5 | S3-A5 PolarHBondContact O-N 3.14Š|
| 4 | V | 63.2 | Low | 58.6 | Low | 132 Ų | 132 | 132.1 Ų | 132.1 | 80% | 0.8 | 73% | 0.725 | S | S | * | * | | | trans | -76.9 | 72.3 | 167.7 | -170.5 | 0 | 0 | 0 | 0 | 108.3 | E2 | E2-V4 PolarHBondContact O-N 3.08Š|
| 5 | A | 60.7 | Low | 59.1 | Low | 87 Ų | 87 | 132.3 Ų | 132.3 | 72% | 0.719 | 72% | 0.718 | S | S | * | * | | | trans | -111 | 6.8 | -174.9 | 0 | 0 | 0 | 0 | 0 | 114.4 | S3 | S3-A5 PolarHBondContact O-N 3.14Š|
| 6 | A | 60.7 | Low | 59.7 | Low | 78 Ų | 78 | 128.3 Ų | 128.3 | 65% | 0.645 | 70% | 0.703 | S | S | * | * | | | trans | -92.3 | -8.4 | -166 | 0 | 0 | 0 | 0 | 0 | 117 | | |
| 7 | H | 60.7 | Low | 60.4 | Low | 130 Ų | 130 | 128.7 Ų | 128.7 | 60% | 0.602 | 70% | 0.696 | S | S | * | * | | | trans | -106.4 | 13.4 | -161.7 | -57.5 | 106.5 | 0 | 0 | 0 | 116.5 | | |
| 8 | K | 59.5 | Low | 61 | Low | 197 Ų | 197 | 126.6 Ų | 126.6 | 86% | 0.857 | 68% | 0.683 | S | S | * | * | S | Bend | trans | -88.7 | -16.6 | -176.7 | -112.3 | -169 | 176.7 | -172.7 | 0 | 115.5 | | |
| 9 | D | 58.6 | Low | 61.7 | Low | 135 Ų | 135 | 126.5 Ų | 126.5 | 72% | 0.722 | 68% | 0.678 | S | S | * | * | S | Bend | trans | -95.7 | -9.1 | -176.8 | -75.8 | -36.9 | 0 | 0 | 0 | 114.5 | T12 | D9-T12 PolarHBondContact O-OG1 3Š|
| 10 | E | 56.5 | Low | 62.4 | Low | 133 Ų | 133 | 124.4 Ų | 124.4 | 62% | 0.621 | 66% | 0.664 | S | S | * | * | H | α-helix | trans | -80.2 | -21.1 | -173.9 | -77.1 | -172.9 | 145.5 | 0 | 0 | 114.6 | H13 | E10-H13 PolarHBondContact O-N 3.12Å |
| 11 | V | 58.2 | Low | 62.7 | Low | 100 Ų | 100 | 124.1 Ų | 124.1 | 61% | 0.606 | 66% | 0.662 | S | S | * | * | H | α-helix | trans | -71.2 | -36.4 | -176.5 | -178.4 | 0 | 0 | 0 | 0 | 111.8 | H13 V14 | V11-H13 VanDerWaalsContact C-N 3.29Å; V11-H13 PolarHBondContact O-N 2.76Å; V11-V14 PolarHBondContact O-N 2.95Å |
| 12 | T | 59.4 | Low | 63.9 | Low | 83 Ų | 83 | 119.8 Ų | 119.8 | 51% | 0.509 | 64% | 0.636 | S | S | . | * | H | α-helix | trans | -70.1 | -27.8 | -179.9 | 56.5 | 0 | 0 | 0 | 0 | 112.6 | D9 V14 S16 | D9-T12 PolarHBondContact O-OG1 3Å; T12-V14 VanDerWaalsContact C-N 3.35Å; T12-S16 PolarHBondContact O-N 3.03Å; T12-S16 PolarHBondContact O-OG 2.94Å |
| 13 | H | 61.3 | Low | 64.7 | Low | 132 Ų | 132 | 119.5 Ų | 119.5 | 61% | 0.611 | 63% | 0.627 | S | S | * | * | H | α-helix | trans | -71.4 | -31.6 | -179.4 | -129.3 | 80.1 | 0 | 0 | 0 | 112.4 | E10 V11 K17 | E10-H13 PolarHBondContact O-N 3.12Å; V11-H13 VanDerWaalsContact C-N 3.29Å; V11-H13 PolarHBondContact O-N 2.76Å; H13-K17 PolarHBondContact O-N 2.81Å |
| 14 | V | 62.5 | Low | 64.9 | Low | 93 Ų | 93 | 120.3 Ų | 120.3 | 56% | 0.564 | 62% | 0.616 | S | S | * | * | H | α-helix | trans | -72.2 | -45.8 | 179.5 | -179.9 | 0 | 0 | 0 | 0 | 111.3 | V11 T12 S16 K17 I18 | V11-V14 PolarHBondContact O-N 2.95Å; T12-V14 VanDerWaalsContact C-N 3.35Å; V14-S16 VanDerWaalsContact C-N 3.29Å; V14-S16 PolarHBondContact O-N 2.7Å; V14-K17 PolarHBondContact O-N 2.75Å; V14-I18 PolarHBondContact O-N 2.78Å |
| 15 | E | 66.6 | Low | 64.9 | Low | 134 Ų | 134 | 118 Ų | 118 | 63% | 0.626 | 61% | 0.606 | S | S | * | * | H | α-helix | trans | -61.8 | -39.5 | 179.1 | -66.6 | -173.4 | 149.3 | 0 | 0 | 111.4 | K17 I18 E19 | E15-K17 PolarHBondContact O-N 3.1Å; E15-I18 PolarHBondContact O-N 3.43Å; E15-E19 PolarHBondContact O-N 3.27Å; E15-E19 VanDerWaalsContact O-N 3.16Å |
| 16 | S | 69.1 | Low | 65.1 | Low | 68 Ų | 68 | 118.9 Ų | 118.9 | 48% | 0.476 | 60% | 0.603 | S | S | . | * | H | α-helix | trans | -62.6 | -39 | 178.1 | -59.5 | 0 | 0 | 0 | 0 | 113.1 | T12 V14 I18 E19 E20 | T12-S16 PolarHBondContact O-N 3.03Å; T12-S16 PolarHBondContact O-OG 2.94Å; V14-S16 VanDerWaalsContact C-N 3.29Å; V14-S16 PolarHBondContact O-N 2.7Å; S16-I18 VanDerWaalsContact C-N 3.32Å; S16-I18 PolarHBondContact O-N 3.31Å; S16-E19 PolarHBondContact O-N 2.84Å; S16-E20 WeakPolarHBondContact O-CB 3.34Å; S16-E20 PolarHBondContact O-N 2.67Å |
| 17 | K | 71 | Confident | 65.1 | Low | 136 Ų | 136 | 120.5 Ų | 120.5 | 59% | 0.591 | 60% | 0.6 | S | S | * | * | H | α-helix | trans | -63.4 | -37 | 176.2 | -96.4 | 176.5 | 175.2 | 175.2 | 0 | 112.2 | H13 V14 E15 L21 | H13-K17 PolarHBondContact O-N 2.81Å; V14-K17 PolarHBondContact O-N 2.75Å; E15-K17 PolarHBondContact O-N 3.1Å; K17-L21 WeakPolarHBondContact O-CG 3.44Å; K17-L21 PolarHBondContact O-N 2.85Å; K17-L21 VanDerWaalsContact O-N 3.14Å |
| 18 | I | 72 | Confident | 65.2 | Low | 90 Ų | 90 | 118.3 Ų | 118.3 | 46% | 0.462 | 61% | 0.605 | S | S | . | * | H | α-helix | trans | -68.5 | -43.6 | 177.8 | -62.8 | 168.3 | 0 | 0 | 0 | 110.4 | V14 E15 S16 L21 K22 | V14-I18 PolarHBondContact O-N 2.78Å; E15-I18 PolarHBondContact O-N 3.43Å; S16-I18 VanDerWaalsContact C-N 3.32Å; S16-I18 PolarHBondContact O-N 3.31Å; I18-L21 PolarHBondContact O-N 2.92Å; I18-K22 WeakPolarHBondContact O-CG 3.25Å; I18-K22 PolarHBondContact O-N 2.75Å; I18-K22 VanDerWaalsContact O-N 3.11Å |
| 19 | E | 74.4 | Confident | 65.4 | Low | 126 Ų | 126 | 117.9 Ų | 117.9 | 59% | 0.589 | 60% | 0.603 | S | S | * | * | H | α-helix | trans | -66.4 | -36.3 | 176.5 | -75.6 | -166.9 | 158.7 | 0 | 0 | 113.2 | E15 S16 K22 R23 | E15-E19 PolarHBondContact O-N 3.27Å; E15-E19 VanDerWaalsContact O-N 3.16Å; S16-E19 PolarHBondContact O-N 2.84Å; E19-K22 PolarHBondContact O-N 2.8Å; E19-R23 WeakPolarHBondContact O-CG 3.43Å; E19-R23 PolarHBondContact O-N 3.45Å; E19-R23 VanDerWaalsContact O-N 3.09Å |
| 20 | E | 74.4 | Confident | 65.5 | Low | 84 Ų | 84 | 117.4 Ų | 117.4 | 39% | 0.393 | 60% | 0.601 | S | S | . | * | H | α-helix | trans | -63.1 | -46.1 | 175.1 | -167.8 | -165.8 | -165.9 | 0 | 0 | 111.6 | S16 K22 R23 K24 | S16-E20 WeakPolarHBondContact O-CB 3.34Å; S16-E20 PolarHBondContact O-N 2.67Å; E20-K22 VanDerWaalsContact C-N 3.31Å; E20-K22 PolarHBondContact O-N 2.77Å; E20-R23 PolarHBondContact O-N 2.94Å; E20-K24 HydrophobicContact CG-CD 4.45Å; E20-K24 PolarHBondContact O-N 2.8Å; E20-K24 WeakPolarHBondContact OE1-CE 3.34Å; E20-K24 IonicContact OE1-NZ 2.72Å; E20-K24 PolarHBondContact OE1-NZ 2.87Å; E20-K24 IonicContact OE2-NZ 3.61Å |
| 21 | L | 69.1 | Low | 65.8 | Low | 119 Ų | 119 | 116.5 Ų | 116.5 | 62% | 0.623 | 60% | 0.604 | S | S | * | * | H | α-helix | trans | -63 | -37.9 | 177.8 | -71.7 | 171.8 | 0 | 0 | 0 | 112.2 | K17 I18 R23 K24 S25 | K17-L21 WeakPolarHBondContact O-CG 3.44Å; K17-L21 PolarHBondContact O-N 2.85Å; K17-L21 VanDerWaalsContact O-N 3.14Å; I18-L21 PolarHBondContact O-N 2.92Å; L21-R23 VanDerWaalsContact C-N 3.27Å; L21-R23 PolarHBondContact O-N 3.13Å; L21-K24 PolarHBondContact O-N 2.89Å; L21-S25 PolarHBondContact O-N 2.86Å |
| 22 | K | 70.9 | Confident | 66 | Low | 151 Ų | 151 | 114.3 Ų | 114.3 | 66% | 0.657 | 60% | 0.596 | S | S | * | * | H | α-helix | trans | -66.6 | -25.8 | 173.4 | -74.1 | -178.9 | -179.5 | 179.5 | 0 | 113.4 | I18 E19 E20 S25 | I18-K22 WeakPolarHBondContact O-CG 3.25Å; I18-K22 PolarHBondContact O-N 2.75Å; I18-K22 VanDerWaalsContact O-N 3.11Å; E19-K22 PolarHBondContact O-N 2.8Å; E20-K22 VanDerWaalsContact C-N 3.31Å; E20-K22 PolarHBondContact O-N 2.77Å; K22-S25 PolarHBondContact O-OG 2.92Å |
| 23 | R | 69.2 | Low | 66.4 | Low | 190 Ų | 190 | 116.8 Ų | 116.8 | 72% | 0.717 | 61% | 0.606 | S | S | * | * | H | α-helix | trans | -81.6 | -29.3 | 173.5 | -73.6 | -176.5 | -75 | -177 | -3.3 | 112.5 | E19 E20 L21 S25 | E19-R23 WeakPolarHBondContact O-CG 3.43Å; E19-R23 PolarHBondContact O-N 3.45Å; E19-R23 VanDerWaalsContact O-N 3.09Å; E20-R23 PolarHBondContact O-N 2.94Å; L21-R23 VanDerWaalsContact C-N 3.27Å; L21-R23 PolarHBondContact O-N 3.13Å; R23-S25 VanDerWaalsContact C-N 3.28Å |
| 24 | K | 65 | Low | 66.4 | Low | 128 Ų | 128 | 118.9 Ų | 118.9 | 56% | 0.557 | 62% | 0.616 | S | S | * | * | S | Bend | trans | -79.9 | -3.4 | 174.6 | -74.2 | 176.5 | -177.5 | 164.6 | 0 | 113.7 | E20 L21 V26 | E20-K24 HydrophobicContact CG-CD 4.45Å; E20-K24 PolarHBondContact O-N 2.8Å; E20-K24 WeakPolarHBondContact OE1-CE 3.34Å; E20-K24 IonicContact OE1-NZ 2.72Å; E20-K24 PolarHBondContact OE1-NZ 2.87Å; E20-K24 IonicContact OE2-NZ 3.61Å; L21-K24 PolarHBondContact O-N 2.89Å; K24-V26 PolarHBondContact O-N 3.11Å |
| 25 | S | 63.7 | Low | 66.5 | Low | 83 Ų | 83 | 121.7 Ų | 121.7 | 58% | 0.58 | 62% | 0.623 | S | S | * | * | | | trans | -61.2 | 102.8 | 172.5 | 58.8 | 0 | 0 | 0 | 0 | 108.3 | L21 K22 R23 D27 | L21-S25 PolarHBondContact O-N 2.86Å; K22-S25 PolarHBondContact O-OG 2.92Å; R23-S25 VanDerWaalsContact C-N 3.28Å; S25-D27 PolarHBondContact O-N 2.82Å |
| 26 | V | 63.9 | Low | 66.4 | Low | 107 Ų | 107 | 118.7 Ų | 118.7 | 65% | 0.648 | 62% | 0.621 | S | S | * | * | | | trans | -51.3 | 120.7 | 172.2 | 169.1 | 0 | 0 | 0 | 0 | 106.9 | K24 A28 | K24-V26 PolarHBondContact O-N 3.11Å; V26-A28 PolarHBondContact O-N 2.97Å; V26-A28 VanDerWaalsContact O-N 3.07Å |
| 27 | D | 60.9 | Low | 66.3 | Low | 111 Ų | 111 | 125.1 Ų | 125.1 | 59% | 0.594 | 64% | 0.64 | S | S | * | * | | | trans | -54.7 | 120 | 172 | -153.6 | -74.6 | 0 | 0 | 0 | 105.8 | S25 K29 D30 | S25-D27 PolarHBondContact O-N 2.82Å; D27-K29 PolarHBondContact O-N 2.9Å; D27-K29 WeakPolarHBondContact OD1-CG 3.33Å; D27-D30 PolarHBondContact O-N 2.79Å |
| 28 | A | 62.2 | Low | 66 | Low | 85 Ų | 85 | 125.7 Ų | 125.7 | 70% | 0.702 | 65% | 0.65 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -59.1 | -2.7 | -171.2 | 0 | 0 | 0 | 0 | 0 | 113.8 | V26 | V26-A28 PolarHBondContact O-N 2.97Å; V26-A28 VanDerWaalsContact O-N 3.07Å |
| 29 | K | 63.7 | Low | 65.7 | Low | 188 Ų | 188 | 124.2 Ų | 124.2 | 82% | 0.817 | 66% | 0.657 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -92.2 | -15.9 | 177.1 | -47.9 | -161.5 | -169.7 | -166.3 | 0 | 113.6 | D27 V31 | D27-K29 PolarHBondContact O-N 2.9Å; D27-K29 WeakPolarHBondContact OD1-CG 3.33Å; K29-V31 PolarHBondContact O-N 2.98Å |
| 30 | D | 61.3 | Low | 65.3 | Low | 125 Ų | 125 | 124.3 Ų | 124.3 | 67% | 0.668 | 66% | 0.662 | S | S | * | * | | | trans | -93.5 | 27.7 | 173.6 | -154.1 | 22.1 | 0 | 0 | 0 | 111.6 | D27 A32 | D27-D30 PolarHBondContact O-N 2.79Å; D30-A32 PolarHBondContact O-N 2.9Å |
| 31 | V | 62.8 | Low | 65.1 | Low | 113 Ų | 113 | 128.1 Ų | 128.1 | 69% | 0.685 | 69% | 0.685 | S | S | * | * | | | trans | -72.1 | 76.1 | 156.5 | -174.7 | 0 | 0 | 0 | 0 | 105.4 | K29 D33 | K29-V31 PolarHBondContact O-N 2.98Å; V31-D33 PolarHBondContact O-N 2.85Å |
| 32 | A | 63.6 | Low | 65.4 | Low | 55 Ų | 55 | 129.5 Ų | 129.5 | 46% | 0.455 | 69% | 0.688 | S | S | . | * | | | trans | -50.7 | 119.2 | 165.5 | 0 | 0 | 0 | 0 | 0 | 106.1 | D30 H34 | D30-A32 PolarHBondContact O-N 2.9Å; A32-H34 PolarHBondContact O-CD2 3.47Å; A32-H34 PolarHBondContact O-N 3.21Å |
| 33 | D | 66.5 | Low | 65.4 | Low | 135 Ų | 135 | 127.5 Ų | 127.5 | 72% | 0.722 | 69% | 0.69 | S | S | * | * | | | trans | -59.1 | 89.4 | 178.9 | -149.4 | -14.6 | 0 | 0 | 0 | 106.9 | V31 E35 | V31-D33 PolarHBondContact O-N 2.85Å; D33-E35 PolarHBondContact O-N 2.86Å |
| 34 | H | 62.8 | Low | 65.8 | Low | 175 Ų | 175 | 124.6 Ų | 124.6 | 81% | 0.81 | 69% | 0.693 | S | S | * | * | | | trans | -72.9 | 70.2 | 165.5 | -72.4 | -70.1 | 0 | 0 | 0 | 105.2 | A32 A36 | A32-H34 PolarHBondContact O-CD2 3.47Å; A32-H34 PolarHBondContact O-N 3.21Å; H34-A36 PolarHBondContact O-N 2.89Å |
| 35 | E | 64.1 | Low | 66.4 | Low | 152 Ų | 152 | 124.5 Ų | 124.5 | 71% | 0.71 | 70% | 0.703 | S | S | * | * | | | trans | -57.6 | 91.1 | 159.5 | -74.4 | -162.4 | 129.4 | 0 | 0 | 104.6 | D33 K37 | D33-E35 PolarHBondContact O-N 2.86Å; E35-K37 VanDerWaalsContact C-N 3.32Å; E35-K37 PolarHBondContact O-N 3.04Å |
| 36 | A | 64.2 | Low | 67 | Low | 71 Ų | 71 | 129 Ų | 129 | 59% | 0.587 | 71% | 0.712 | S | S | * | * | | | trans | -53.5 | 105.6 | 175.3 | 0 | 0 | 0 | 0 | 0 | 105.1 | H34 N38 | H34-A36 PolarHBondContact O-N 2.89Å; A36-N38 PolarHBondContact O-N 2.73Å |
| 37 | K | 67.9 | Low | 67.6 | Low | 203 Ų | 203 | 133.7 Ų | 133.7 | 88% | 0.883 | 72% | 0.724 | S | S | * | * | | | trans | -70.3 | 63.2 | 166.4 | -65.8 | -147.8 | -178.4 | -170.8 | 0 | 107.8 | E35 G39 | E35-K37 VanDerWaalsContact C-N 3.32Å; E35-K37 PolarHBondContact O-N 3.04Å; K37-G39 PolarHBondContact O-N 2.8Å |
| 38 | N | 64.2 | Low | 68.3 | Low | 148 Ų | 148 | 135.8 Ų | 135.8 | 79% | 0.791 | 73% | 0.734 | S | S | * | * | | | trans | -78.4 | 40.6 | 159 | -62.4 | -3.8 | 0 | 0 | 0 | 107.8 | A36 N40 | A36-N38 PolarHBondContact O-N 2.73Å; N38-N40 VanDerWaalsContact C-N 3.27Å; N38-N40 PolarHBondContact O-N 2.88Å |
| 39 | G | 65.1 | Low | 68.8 | Low | 59 Ų | 59 | 142.5 Ų | 142.5 | 61% | 0.608 | 74% | 0.741 | S | S | * | * | | | trans | -68.2 | 94.2 | 177.4 | 0 | 0 | 0 | 0 | 0 | 106.7 | K37 D41 | K37-G39 PolarHBondContact O-N 2.8Å; G39-D41 PolarHBondContact O-N 2.84Å |
| 40 | N | 65.4 | Low | 68.8 | Low | 128 Ų | 128 | 143.2 Ų | 143.2 | 68% | 0.684 | 74% | 0.744 | S | S | * | * | | | trans | -7.8 | 91 | 158 | -179.4 | 60.4 | 0 | 0 | 0 | 112.1 | N38 E42 | N38-N40 VanDerWaalsContact C-N 3.27Å; N38-N40 PolarHBondContact O-N 2.88Å; N40-E42 PolarHBondContact O-N 2.8Å |
| 41 | D | 71.3 | Confident | 69 | Low | 164 Ų | 164 | 145.5 Ų | 145.5 | 88% | 0.877 | 75% | 0.75 | S | S | * | * | | | trans | -65.9 | 86.3 | 165.2 | -97 | -31.5 | 0 | 0 | 0 | 105.9 | G39 | G39-D41 PolarHBondContact O-N 2.84Š|
| 42 | E | 74.7 | Confident | 68.8 | Low | 148 Ų | 148 | 145.3 Ų | 145.3 | 69% | 0.692 | 76% | 0.761 | S | S | * | * | | | trans | -62.6 | 125.5 | 175.7 | -154.2 | -177.8 | -161.2 | 0 | 0 | 107 | N40 V44 | N40-E42 PolarHBondContact O-N 2.8Å; E42-V44 PolarHBondContact O-N 2.81Å |
| 43 | P | 70.9 | Confident | 68.4 | Low | 109 Ų | 109 | 146.1 Ų | 146.1 | 71% | 0.708 | 77% | 0.774 | S | S | * | * | | | trans | -62.5 | 115 | -177.4 | 24.3 | -33 | 0 | 0 | 0 | 108.8 | V45 | P43-V45 PolarHBondContact O-N 2.7Š|
| 44 | V | 77.9 | Confident | 68 | Low | 129 Ų | 129 | 146.9 Ų | 146.9 | 78% | 0.782 | 78% | 0.778 | S | S | * | * | | | trans | -63.1 | 103 | 174.5 | 179 | 0 | 0 | 0 | 0 | 108 | E42 K46 | E42-V44 PolarHBondContact O-N 2.81Å; V44-K46 VanDerWaalsContact C-N 3.33Å; V44-K46 PolarHBondContact O-N 3.06Å |
| 45 | V | 76.5 | Confident | 67.6 | Low | 126 Ų | 126 | 144.4 Ų | 144.4 | 76% | 0.764 | 78% | 0.776 | S | S | * | * | | | trans | -66.2 | 93.7 | 174.3 | -177.8 | 0 | 0 | 0 | 0 | 108 | P43 K47 | P43-V45 PolarHBondContact O-N 2.7Å; V45-K47 PolarHBondContact O-N 2.88Å; V45-K47 VanDerWaalsContact O-N 3.11Å |
| 46 | K | 76.9 | Confident | 67.3 | Low | 178 Ų | 178 | 143.7 Ų | 143.7 | 77% | 0.774 | 78% | 0.777 | S | S | * | * | | | trans | -64.3 | 112.6 | 171.7 | -71.5 | -178.4 | -178.8 | 175.4 | 0 | 107.9 | V44 I48 | V44-K46 VanDerWaalsContact C-N 3.33Å; V44-K46 PolarHBondContact O-N 3.06Å; K46-I48 PolarHBondContact O-N 3.42Å |
| 47 | K | 76.7 | Confident | 67.4 | Low | 206 Ų | 206 | 148.3 Ų | 148.3 | 90% | 0.896 | 79% | 0.786 | S | S | * | * | | | trans | -65.8 | 95.6 | 170.8 | -65.7 | -177.4 | -177.9 | 178 | 0 | 108.5 | V45 R49 | V45-K47 PolarHBondContact O-N 2.88Å; V45-K47 VanDerWaalsContact O-N 3.11Å; K47-R49 PolarHBondContact O-N 2.72Å |
| 48 | I | 74.8 | Confident | 67.1 | Low | 154 Ų | 154 | 144.7 Ų | 144.7 | 79% | 0.79 | 78% | 0.777 | S | S | * | * | | | trans | -65.7 | 128.4 | 165.4 | -44.5 | 167 | 0 | 0 | 0 | 105.4 | K46 K50 | K46-I48 PolarHBondContact O-N 3.42Å; I48-K50 PolarHBondContact O-N 2.96Å |
| 49 | R | 73.2 | Confident | 67.2 | Low | 227 Ų | 227 | 146 Ų | 146 | 86% | 0.857 | 78% | 0.778 | S | S | * | * | | | trans | -54.1 | 107.9 | 175.4 | 175.6 | -172.9 | -86.8 | -173.4 | -5.5 | 107.1 | K47 E51 | K47-R49 PolarHBondContact O-N 2.72Å; R49-E51 VanDerWaalsContact C-N 3.33Å; R49-E51 PolarHBondContact O-N 2.88Å |
| 50 | K | 64.7 | Low | 66.9 | Low | 203 Ų | 203 | 151.2 Ų | 151.2 | 88% | 0.883 | 78% | 0.784 | S | S | * | * | | | trans | -59.6 | 102.1 | 165.3 | -85.5 | -175 | 171.3 | -173.7 | 0 | 105.6 | I48 | I48-K50 PolarHBondContact O-N 2.96Š|
| 51 | E | 64.5 | Low | 66.9 | Low | 172 Ų | 172 | 149.3 Ų | 149.3 | 80% | 0.804 | 79% | 0.786 | S | S | * | * | | | trans | -52.6 | 140.7 | 150 | -78.9 | -168.9 | 149.6 | 0 | 0 | 106.4 | R49 G53 | R49-E51 VanDerWaalsContact C-N 3.33Å; R49-E51 PolarHBondContact O-N 2.88Å; E51-G53 PolarHBondContact O-N 3.46Å |
| 52 | A | 59.4 | Low | 66.4 | Low | 110 Ų | 110 | 150.4 Ų | 150.4 | 91% | 0.909 | 79% | 0.786 | S | S | * | * | | | trans | -66.3 | 72.6 | -179 | 0 | 0 | 0 | 0 | 0 | 109.9 | | |
| 53 | G | 54 | Low | 65.6 | Low | 71 Ų | 71 | 148.3 Ų | 148.3 | 73% | 0.732 | 79% | 0.787 | S | S | * | * | | | trans | -93.3 | 87.4 | 167 | 0 | 0 | 0 | 0 | 0 | 107.5 | E51 T55 | E51-G53 PolarHBondContact O-N 3.46Å; G53-T55 PolarHBondContact O-N 2.72Å |
| 54 | D | 58.9 | Low | 65.3 | Low | 151 Ų | 151 | 148.7 Ų | 148.7 | 81% | 0.807 | 79% | 0.79 | S | S | * | * | | | trans | -53.8 | 106 | 166.1 | -176.5 | 35.3 | 0 | 0 | 0 | 110.6 | | |
| 55 | T | 54.3 | Low | 64.2 | Low | 124 Ų | 124 | 151.3 Ų | 151.3 | 76% | 0.761 | 79% | 0.793 | S | S | * | * | | | trans | -159.6 | 112 | 142.4 | -38 | 0 | 0 | 0 | 0 | 109.7 | G53 E57 | G53-T55 PolarHBondContact O-N 2.72Å; T55-E57 HydrophobicContact CG2-CG 4.45Å; T55-E57 PolarHBondContact O-N 2.86Å |
| 56 | D | 58.8 | Low | 63.4 | Low | 137 Ų | 137 | 151 Ų | 151 | 73% | 0.733 | 80% | 0.796 | S | S | * | * | | | trans | -67.6 | 95.5 | 168 | -178 | 15.1 | 0 | 0 | 0 | 110.1 | D58 | D56-D58 PolarHBondContact OD1-N 2.93Š|
| 57 | E | 65.1 | Low | 62.7 | Low | 167 Ų | 167 | 154.1 Ų | 154.1 | 78% | 0.78 | 80% | 0.804 | S | S | * | * | | | trans | -110.1 | 75.4 | 158.1 | -60.3 | -154 | 142.2 | 0 | 0 | 107.2 | T55 E59 | T55-E57 HydrophobicContact CG2-CG 4.45Å; T55-E57 PolarHBondContact O-N 2.86Å; E57-E59 PolarHBondContact O-N 2.95Å |
| 58 | D | 62.4 | Low | 61.5 | Low | 127 Ų | 127 | 149.6 Ų | 149.6 | 68% | 0.679 | 80% | 0.798 | S | S | * | * | | | trans | -51.8 | 80.4 | 159.3 | -177.5 | 43.8 | 0 | 0 | 0 | 109.1 | D56 K60 | D56-D58 PolarHBondContact OD1-N 2.93Å; D58-K60 PolarHBondContact O-N 3.07Å |
| 59 | E | 65.5 | Low | 60.9 | Low | 175 Ų | 175 | 146.4 Ų | 146.4 | 82% | 0.818 | 79% | 0.794 | S | S | * | * | | | trans | -65.8 | 80.4 | 164.6 | -75.4 | -106.2 | 117.2 | 0 | 0 | 106.9 | E57 A61 | E57-E59 PolarHBondContact O-N 2.95Å; E59-A61 PolarHBondContact O-N 3.2Å |
| 60 | K | 60.2 | Low | 60 | Low | 169 Ų | 169 | 141.6 Ų | 141.6 | 74% | 0.735 | 79% | 0.79 | S | S | * | * | | | trans | -15.4 | 89.4 | 167.9 | -158 | 97.7 | 170.3 | -71.4 | 0 | 111.1 | D58 H62 | D58-K60 PolarHBondContact O-N 3.07Å; K60-H62 PolarHBondContact O-N 2.83Å |
| 61 | A | 64.9 | Low | 59.8 | Low | 88 Ų | 88 | 135.7 Ų | 135.7 | 73% | 0.727 | 78% | 0.779 | S | S | * | * | | | trans | -56.2 | 115.2 | 175 | 0 | 0 | 0 | 0 | 0 | 107 | E59 S63 | E59-A61 PolarHBondContact O-N 3.2Å; A61-S63 PolarHBondContact O-N 3.2Å |
| 62 | H | 60.6 | Low | 59.4 | Low | 188 Ų | 188 | 135.9 Ų | 135.9 | 87% | 0.87 | 78% | 0.78 | S | S | * | * | | | trans | -59.7 | 86.9 | 179.2 | -74.7 | -76.5 | 0 | 0 | 0 | 108.9 | K60 P64 | K60-H62 PolarHBondContact O-N 2.83Å; H62-P64 WeakPolarHBondContact O-CD 3.44Å |
| 63 | S | 58.3 | Low | 59.4 | Low | 104 Ų | 104 | 138.4 Ų | 138.4 | 73% | 0.727 | 78% | 0.777 | S | S | * | * | | | trans | -66.7 | 119.2 | 166 | -92.6 | 0 | 0 | 0 | 0 | 106.5 | A61 E65 | A61-S63 PolarHBondContact O-N 3.2Å; S63-E65 PolarHBondContact O-N 3.32Å |
| 64 | P | 64.9 | Low | 59.5 | Low | 116 Ų | 116 | 141.9 Ų | 141.9 | 75% | 0.753 | 78% | 0.779 | S | S | * | * | | | trans | -58.5 | 118.5 | 177.8 | 22.7 | -30.5 | 0 | 0 | 0 | 107.7 | H62 S66 | H62-P64 WeakPolarHBondContact O-CD 3.44Å; P64-S66 PolarHBondContact O-N 2.97Å |
| 65 | E | 54.6 | Low | 59.4 | Low | 185 Ų | 185 | 142.6 Ų | 142.6 | 86% | 0.864 | 78% | 0.777 | S | S | * | * | | | trans | -38.5 | 113 | 175.8 | -113.1 | 143.4 | 75.4 | 0 | 0 | 109.7 | S63 R67 | S63-E65 PolarHBondContact O-N 3.32Å; E65-R67 PolarHBondContact O-N 3.42Å |
| 66 | S | 58.7 | Low | 59.2 | Low | 118 Ų | 118 | 144.2 Ų | 144.2 | 83% | 0.825 | 78% | 0.781 | S | S | * | * | | | trans | -59.2 | 107.7 | 177.1 | -53.5 | 0 | 0 | 0 | 0 | 107.3 | P64 S68 | P64-S66 PolarHBondContact O-N 2.97Å; S66-S68 PolarHBondContact O-N 3.08Å |
| 67 | R | 61.7 | Low | 58.9 | Low | 245 Ų | 245 | 140.9 Ų | 140.9 | 93% | 0.925 | 78% | 0.779 | S | S | * | * | | | trans | -63.1 | 88.8 | 175.8 | -69 | -176.6 | -180 | 171.4 | 0.2 | 108.8 | E65 A69 | E65-R67 PolarHBondContact O-N 3.42Å; R67-A69 VanDerWaalsContact C-N 3.33Å; R67-A69 PolarHBondContact O-N 3.41Å; R67-A69 VanDerWaalsContact O-N 3.12Å |
| 68 | S | 53.2 | Low | 57.8 | Low | 111 Ų | 111 | 139.2 Ų | 139.2 | 78% | 0.776 | 78% | 0.781 | S | S | * | * | | | trans | -71 | 91.8 | 159.9 | 167.7 | 0 | 0 | 0 | 0 | 107.5 | S66 | S66-S68 PolarHBondContact O-N 3.08Š|
| 69 | A | 60.7 | Low | 57.5 | Low | 87 Ų | 87 | 142.1 Ų | 142.1 | 72% | 0.719 | 79% | 0.79 | S | S | * | * | | | trans | -126.4 | 81 | 162.6 | 0 | 0 | 0 | 0 | 0 | 107.5 | R67 A71 | R67-A69 VanDerWaalsContact C-N 3.33Å; R67-A69 PolarHBondContact O-N 3.41Å; R67-A69 VanDerWaalsContact O-N 3.12Å; A69-A71 PolarHBondContact O-N 3Å; A69-A71 VanDerWaalsContact O-N 3.14Å |
| 70 | V | 54.7 | Low | 57.1 | Low | 125 Ų | 125 | 140.4 Ų | 140.4 | 76% | 0.758 | 79% | 0.787 | S | S | * | * | | | trans | -67.6 | 100.3 | 163.6 | -174.7 | 0 | 0 | 0 | 0 | 106 | E72 | V70-E72 HydrophobicContact CG1-CG 4.14Š|
| 71 | A | 60.6 | Low | 57 | Low | 79 Ų | 79 | 140.3 Ų | 140.3 | 65% | 0.653 | 80% | 0.795 | S | S | * | * | | | trans | -121.5 | 88.6 | 167.6 | 0 | 0 | 0 | 0 | 0 | 106.5 | A69 L73 | A69-A71 PolarHBondContact O-N 3Å; A69-A71 VanDerWaalsContact O-N 3.14Å; A71-L73 PolarHBondContact O-N 3.09Å; A71-L73 VanDerWaalsContact O-N 3.08Å |
| 72 | E | 55.4 | Low | 56.8 | Low | 176 Ų | 176 | 138.8 Ų | 138.8 | 82% | 0.822 | 78% | 0.782 | S | S | * | * | | | trans | -67 | 100 | 165.4 | -55 | -154.2 | 132.3 | 0 | 0 | 106.6 | V70 | V70-E72 HydrophobicContact CG1-CG 4.14Š|
| 73 | L | 60.1 | Low | 56.9 | Low | 164 Ų | 164 | 134.5 Ų | 134.5 | 86% | 0.859 | 77% | 0.773 | S | S | * | * | | | trans | -111 | 97.6 | 166.4 | -70.5 | 177.7 | 0 | 0 | 0 | 107.1 | A71 | A71-L73 PolarHBondContact O-N 3.09Å; A71-L73 VanDerWaalsContact O-N 3.08Å |
| 74 | D | 56.3 | Low | 57.2 | Low | 144 Ų | 144 | 137.2 Ų | 137.2 | 77% | 0.77 | 77% | 0.774 | S | S | * | * | | | trans | -43.4 | 135.9 | 167.6 | -128.9 | -136.6 | 0 | 0 | 0 | 112.3 | | |
| 75 | E | 55.5 | Low | 57.1 | Low | 165 Ų | 165 | 138.5 Ų | 138.5 | 77% | 0.771 | 78% | 0.775 | S | S | * | * | | | trans | 50.7 | 119.8 | 142.6 | -64.9 | -151.9 | 147.7 | 0 | 0 | 121.7 | | |
| 76 | D | 50.4 | Low | 57.6 | Low | 158 Ų | 158 | 135.6 Ų | 135.6 | 85% | 0.845 | 77% | 0.77 | S | S | * | * | | | trans | 72.4 | 99 | 130.1 | -134.3 | 114.4 | 0 | 0 | 0 | 118.1 | | |
| 77 | G | 53.8 | Low | 58 | Low | 67 Ų | 67 | 138.8 Ų | 138.8 | 69% | 0.691 | 77% | 0.769 | S | S | * | * | | | trans | -174.9 | 86.6 | 168.2 | 0 | 0 | 0 | 0 | 0 | 109.6 | E79 | G77-E79 PolarHBondContact O-N 3.41Å; G77-E79 VanDerWaalsContact O-N 3.1Å |
| 78 | T | 40.8 | Very low | 57.9 | Low | 133 Ų | 133 | 130.1 Ų | 130.1 | 82% | 0.816 | 76% | 0.756 | S | S | * | * | | | trans | -46.8 | 112.4 | 168.1 | -72.1 | 0 | 0 | 0 | 0 | 109.6 | | |
| 79 | E | 56 | Low | 58.6 | Low | 187 Ų | 187 | 131.1 Ų | 131.1 | 87% | 0.874 | 76% | 0.758 | S | S | * | * | | | trans | -167.1 | 122.9 | 159 | -107 | 158.5 | 152.4 | 0 | 0 | 112 | G77 | G77-E79 PolarHBondContact O-N 3.41Å; G77-E79 VanDerWaalsContact O-N 3.1Å |
| 80 | D | 57.3 | Low | 58.9 | Low | 140 Ų | 140 | 134.5 Ų | 134.5 | 75% | 0.749 | 76% | 0.764 | S | S | * | * | | | trans | 73.6 | 74.1 | 149.7 | -139.1 | 42.2 | 0 | 0 | 0 | 119 | A82 | D80-A82 PolarHBondContact O-N 3.05Š|
| 81 | D | 57.6 | Low | 59.2 | Low | 167 Ų | 167 | 131.8 Ų | 131.8 | 89% | 0.893 | 76% | 0.761 | S | S | * | * | | | trans | -67.9 | 64.3 | 157.3 | -175 | 25.4 | 0 | 0 | 0 | 110.4 | | |
| 82 | A | 61 | Low | 59.3 | Low | 55 Ų | 55 | 134.2 Ų | 134.2 | 46% | 0.455 | 77% | 0.768 | S | S | . | * | | | trans | -133.2 | 14.1 | 177.6 | 0 | 0 | 0 | 0 | 0 | 113.2 | D80 Q84 | D80-A82 PolarHBondContact O-N 3.05Å; A82-Q84 PolarHBondContact O-N 3.44Å |
| 83 | S | 62.6 | Low | 59.9 | Low | 98 Ų | 98 | 129.6 Ų | 129.6 | 69% | 0.685 | 76% | 0.755 | S | S | * | * | | | trans | -72.9 | 78.5 | 164.2 | 64.9 | 0 | 0 | 0 | 0 | 108.8 | D85 | S83-D85 PolarHBondContact O-N 2.87Š|
| 84 | Q | 66.2 | Low | 60.3 | Low | 161 Ų | 161 | 130 Ų | 130 | 75% | 0.752 | 75% | 0.753 | S | S | * | * | | | trans | -60 | 94.9 | 162.7 | -66.4 | -73.5 | -58.2 | 0 | 0 | 106.6 | A82 T86 | A82-Q84 PolarHBondContact O-N 3.44Å; Q84-T86 HydrophobicContact CB-CG2 4.37Å; Q84-T86 PolarHBondContact O-N 3.41Å |
| 85 | D | 62.4 | Low | 60.7 | Low | 143 Ų | 143 | 130.9 Ų | 130.9 | 77% | 0.765 | 75% | 0.752 | S | S | * | * | | | trans | -58.2 | 82.5 | 159.8 | -92.5 | -50.8 | 0 | 0 | 0 | 107.3 | S83 K87 | S83-D85 PolarHBondContact O-N 2.87Å; D85-K87 PolarHBondContact O-N 3.2Å |
| 86 | T | 64.2 | Low | 61.5 | Low | 124 Ų | 124 | 129.5 Ų | 129.5 | 76% | 0.761 | 75% | 0.754 | S | S | * | * | | | trans | -71.1 | 83.3 | 166.4 | 60 | 0 | 0 | 0 | 0 | 105.8 | Q84 G88 | Q84-T86 HydrophobicContact CB-CG2 4.37Å; Q84-T86 PolarHBondContact O-N 3.41Å; T86-G88 PolarHBondContact O-N 3.11Å |
| 87 | K | 66.8 | Low | 62.2 | Low | 185 Ų | 185 | 129 Ų | 129 | 80% | 0.804 | 75% | 0.751 | S | S | * | * | | | trans | -55.6 | 95.9 | 161.3 | -71.8 | -174.5 | 179.7 | 179.7 | 0 | 105.5 | D85 T89 | D85-K87 PolarHBondContact O-N 3.2Å; K87-T89 PolarHBondContact O-N 3.27Å |
| 88 | G | 60.4 | Low | 62.2 | Low | 64 Ų | 64 | 129.3 Ų | 129.3 | 66% | 0.66 | 76% | 0.755 | S | S | * | * | | | trans | -52.7 | 112.2 | 174.2 | 0 | 0 | 0 | 0 | 0 | 106.8 | T86 N90 | T86-G88 PolarHBondContact O-N 3.11Å; G88-N90 PolarHBondContact O-N 3.14Å; G88-N90 VanDerWaalsContact O-N 3.13Å |
| 89 | T | 68.8 | Low | 63.5 | Low | 132 Ų | 132 | 127.2 Ų | 127.2 | 81% | 0.81 | 75% | 0.746 | S | S | * | * | | | trans | -63.8 | 117.9 | 171.1 | 55.1 | 0 | 0 | 0 | 0 | 105.4 | K87 G91 | K87-T89 PolarHBondContact O-N 3.27Å; T89-G91 VanDerWaalsContact C-N 3.33Å; T89-G91 PolarHBondContact O-N 3.47Å |
| 90 | N | 66.4 | Low | 63.8 | Low | 158 Ų | 158 | 126 Ų | 126 | 85% | 0.845 | 75% | 0.745 | S | S | * | * | | | trans | -55.8 | 102.6 | 172.3 | -64.5 | -32.8 | 0 | 0 | 0 | 106.8 | G88 T92 | G88-N90 PolarHBondContact O-N 3.14Å; G88-N90 VanDerWaalsContact O-N 3.13Å; N90-T92 PolarHBondContact O-N 2.72Å |
| 91 | G | 60.3 | Low | 63.8 | Low | 68 Ų | 68 | 122.9 Ų | 122.9 | 70% | 0.701 | 75% | 0.745 | S | S | * | * | | | trans | -57.3 | 111.4 | 176.3 | 0 | 0 | 0 | 0 | 0 | 107.2 | T89 S93 | T89-G91 VanDerWaalsContact C-N 3.33Å; T89-G91 PolarHBondContact O-N 3.47Å; G91-S93 VanDerWaalsContact C-N 3.25Å; G91-S93 PolarHBondContact O-N 2.97Å |
| 92 | T | 63.9 | Low | 64.1 | Low | 130 Ų | 130 | 122.9 Ų | 122.9 | 80% | 0.798 | 74% | 0.74 | S | S | * | * | | | trans | -65.8 | 98.3 | 165.6 | 52.3 | 0 | 0 | 0 | 0 | 105.1 | N90 E94 | N90-T92 PolarHBondContact O-N 2.72Å; T92-E94 PolarHBondContact O-N 2.98Å |
| 93 | S | 67.3 | Low | 64.1 | Low | 79 Ų | 79 | 128.2 Ų | 128.2 | 55% | 0.552 | 76% | 0.756 | S | S | * | * | | | trans | -52.5 | 105.7 | 169.6 | 163.6 | 0 | 0 | 0 | 0 | 107.1 | G91 H95 | G91-S93 VanDerWaalsContact C-N 3.25Å; G91-S93 PolarHBondContact O-N 2.97Å; S93-H95 VanDerWaalsContact C-N 3.28Å; S93-H95 PolarHBondContact O-CD2 2.84Å; S93-H95 PolarHBondContact O-N 2.98Å; S93-H95 PolarHBondContact OG-CE1 3.05Å |
| 94 | E | 68.7 | Low | 64.3 | Low | 173 Ų | 173 | 128.7 Ų | 128.7 | 81% | 0.808 | 75% | 0.754 | S | S | * | * | | | trans | -64.6 | 96.8 | 170.1 | -72 | -174 | 106.7 | 0 | 0 | 106.9 | T92 V96 | T92-E94 PolarHBondContact O-N 2.98Å; E94-V96 VanDerWaalsContact C-N 3.25Å; E94-V96 PolarHBondContact O-N 3.16Å |
| 95 | H | 64.8 | Low | 64.1 | Low | 162 Ų | 162 | 122.5 Ų | 122.5 | 75% | 0.75 | 73% | 0.734 | S | S | * | * | | | trans | -66.9 | 93.6 | 169 | -60.3 | -73 | 0 | 0 | 0 | 106.7 | S93 N97 | S93-H95 VanDerWaalsContact C-N 3.28Å; S93-H95 PolarHBondContact O-CD2 2.84Å; S93-H95 PolarHBondContact O-N 2.98Å; S93-H95 PolarHBondContact OG-CE1 3.05Å; H95-N97 PolarHBondContact O-N 3.12Å |
| 96 | V | 71.5 | Confident | 64 | Low | 136 Ų | 136 | 123.3 Ų | 123.3 | 82% | 0.824 | 73% | 0.733 | S | S | * | * | | | trans | -68.7 | 89.4 | 171.1 | -154.4 | 0 | 0 | 0 | 0 | 106 | E94 G98 | E94-V96 VanDerWaalsContact C-N 3.25Å; E94-V96 PolarHBondContact O-N 3.16Å; V96-G98 PolarHBondContact O-N 3.36Å |
| 97 | N | 64.6 | Low | 63.6 | Low | 146 Ų | 146 | 125.8 Ų | 125.8 | 78% | 0.781 | 74% | 0.735 | S | S | * | * | | | trans | -72 | 78.5 | 173.2 | -162.1 | 4.1 | 0 | 0 | 0 | 107.2 | H95 S99 | H95-N97 PolarHBondContact O-N 3.12Å; N97-S99 PolarHBondContact O-N 3.2Å |
| 98 | G | 54.6 | Low | 63.6 | Low | 74 Ų | 74 | 125.4 Ų | 125.4 | 76% | 0.763 | 74% | 0.736 | S | S | * | * | | | trans | -70.7 | 80.8 | 176.2 | 0 | 0 | 0 | 0 | 0 | 109.2 | V96 | V96-G98 PolarHBondContact O-N 3.36Š|
| 99 | S | 67.8 | Low | 63.5 | Low | 90 Ų | 90 | 129.8 Ų | 129.8 | 63% | 0.629 | 75% | 0.745 | S | S | * | * | | | trans | -125.6 | 60.8 | 174.3 | -173 | 0 | 0 | 0 | 0 | 110.9 | N97 | N97-S99 PolarHBondContact O-N 3.2Š|
| 100 | N | 63 | Low | 62.9 | Low | 162 Ų | 162 | 131.7 Ų | 131.7 | 87% | 0.866 | 74% | 0.744 | S | S | * | * | | | trans | -114.7 | 59.5 | 162.9 | -61.2 | -5 | 0 | 0 | 0 | 108 | E102 | N100-E102 VanDerWaalsContact C-N 3.33Å; N100-E102 PolarHBondContact O-N 3.37Å |
| 101 | G | 57.3 | Low | 62.8 | Low | 73 Ų | 73 | 133.3 Ų | 133.3 | 75% | 0.753 | 74% | 0.744 | S | S | * | * | | | trans | -60.2 | 104.3 | 161.2 | 0 | 0 | 0 | 0 | 0 | 106.8 | H103 | G101-H103 PolarHBondContact O-N 3.42Š|
| 102 | E | 64 | Low | 63 | Low | 167 Ų | 167 | 135.9 Ų | 135.9 | 78% | 0.78 | 75% | 0.751 | S | S | * | * | | | trans | -53.3 | 104.6 | 176.8 | -172.2 | -176.4 | 107.6 | 0 | 0 | 108.3 | N100 V104 | N100-E102 VanDerWaalsContact C-N 3.33Å; N100-E102 PolarHBondContact O-N 3.37Å; E102-V104 VanDerWaalsContact C-N 3.31Å; E102-V104 HydrophobicContact CG-CG2 4.35Å; E102-V104 PolarHBondContact O-N 3.45Å |
| 103 | H | 60.7 | Low | 63 | Low | 168 Ų | 168 | 137.6 Ų | 137.6 | 78% | 0.778 | 76% | 0.756 | S | S | * | * | | | trans | -65.9 | 98.7 | 167.3 | 155.9 | -83.9 | 0 | 0 | 0 | 106.4 | G101 G105 | G101-H103 PolarHBondContact O-N 3.42Å; H103-G105 WeakPolarHBondContact CE1-CA 3.49Å; H103-G105 PolarHBondContact CE1-N 3.27Å; H103-G105 PolarHBondContact ND1-N 3.33Å; H103-G105 PolarHBondContact O-N 3.27Å |
| 104 | V | 66.1 | Low | 62.7 | Low | 107 Ų | 107 | 140 Ų | 140 | 65% | 0.648 | 76% | 0.762 | S | S | * | * | | | trans | -76.9 | 71 | 164 | -170.5 | 0 | 0 | 0 | 0 | 106.5 | E102 E106 | E102-V104 VanDerWaalsContact C-N 3.31Å; E102-V104 HydrophobicContact CG-CG2 4.35Å; E102-V104 PolarHBondContact O-N 3.45Å; V104-E106 VanDerWaalsContact C-N 3.35Å; V104-E106 PolarHBondContact O-N 2.94Å; V104-E106 VanDerWaalsContact O-N 3.08Å |
| 105 | G | 63.1 | Low | 62.3 | Low | 32 Ų | 32 | 135.1 Ų | 135.1 | 33% | 0.33 | 76% | 0.758 | S | S | . | * | | | trans | -71.9 | 98.5 | 165.9 | 0 | 0 | 0 | 0 | 0 | 107.3 | H103 H107 | H103-G105 WeakPolarHBondContact CE1-CA 3.49Å; H103-G105 PolarHBondContact CE1-N 3.27Å; H103-G105 PolarHBondContact ND1-N 3.33Å; H103-G105 PolarHBondContact O-N 3.27Å; G105-H107 PolarHBondContact O-N 3.39Å |
| 106 | E | 59.1 | Low | 62.2 | Low | 159 Ų | 159 | 132.2 Ų | 132.2 | 74% | 0.743 | 76% | 0.756 | S | S | * | * | | | trans | -55.1 | 109.8 | 169.6 | -65.7 | 179.3 | 110.3 | 0 | 0 | 108 | V104 Q108 | V104-E106 VanDerWaalsContact C-N 3.35Å; V104-E106 PolarHBondContact O-N 2.94Å; V104-E106 VanDerWaalsContact O-N 3.08Å; E106-Q108 VanDerWaalsContact C-N 3.34Å; E106-Q108 PolarHBondContact O-N 3.1Å |
| 107 | H | 57.4 | Low | 61.5 | Low | 177 Ų | 177 | 132.6 Ų | 132.6 | 82% | 0.819 | 75% | 0.754 | S | S | * | * | | | trans | -50.4 | 96.1 | 169 | -96.1 | -98.4 | 0 | 0 | 0 | 109 | G105 N109 | G105-H107 PolarHBondContact O-N 3.39Å; H107-N109 PolarHBondContact O-N 2.75Å |
| 108 | Q | 65 | Low | 61.2 | Low | 177 Ų | 177 | 130.3 Ų | 130.3 | 83% | 0.827 | 75% | 0.749 | S | S | * | * | | | trans | -82.6 | 103.2 | 167.3 | -58.1 | -107.6 | -55.9 | 0 | 0 | 105.5 | E106 E110 | E106-Q108 VanDerWaalsContact C-N 3.34Å; E106-Q108 PolarHBondContact O-N 3.1Å; Q108-E110 PolarHBondContact O-N 3.26Å |
| 109 | N | 60.1 | Low | 61.7 | Low | 155 Ų | 155 | 135.9 Ų | 135.9 | 83% | 0.829 | 76% | 0.755 | S | S | * | * | | | trans | -10.3 | 118.3 | 175.2 | -81.2 | -0.6 | 0 | 0 | 0 | 116.3 | H107 K111 | H107-N109 PolarHBondContact O-N 2.75Å; N109-K111 PolarHBondContact O-N 3.43Å |
| 110 | E | 54.8 | Low | 61.4 | Low | 173 Ų | 173 | 136.7 Ų | 136.7 | 81% | 0.808 | 76% | 0.761 | S | S | * | * | | | trans | -52.3 | 127.7 | 153.5 | -59.6 | 172.4 | 135.3 | 0 | 0 | 109.7 | Q108 | Q108-E110 PolarHBondContact O-N 3.26Š|
| 111 | K | 64 | Low | 61.6 | Low | 191 Ų | 191 | 138.2 Ų | 138.2 | 83% | 0.83 | 76% | 0.763 | S | S | * | * | | | trans | 164.1 | 91 | 141.7 | -89 | 165.1 | -163.9 | -173.2 | 0 | 109.2 | N109 | N109-K111 PolarHBondContact O-N 3.43Š|
| 112 | S | 64.5 | Low | 62.1 | Low | 123 Ų | 123 | 143.5 Ų | 143.5 | 86% | 0.86 | 77% | 0.765 | S | S | * | * | | | trans | -146.9 | 82.2 | 150.8 | -65.7 | 0 | 0 | 0 | 0 | 106.9 | D114 | S112-D114 PolarHBondContact O-N 3.34Š|
| 113 | D | 65.4 | Low | 62 | Low | 166 Ų | 166 | 138.6 Ų | 138.6 | 89% | 0.888 | 76% | 0.759 | S | S | * | * | | | trans | -62.9 | 88.6 | 156.3 | -80.6 | -77.3 | 0 | 0 | 0 | 107.3 | | |
| 114 | D | 61.2 | Low | 62.5 | Low | 130 Ų | 130 | 138.2 Ų | 138.2 | 70% | 0.695 | 76% | 0.763 | S | S | * | * | | | trans | -108.6 | 79.7 | 156.4 | -166.2 | 66.9 | 0 | 0 | 0 | 107 | S112 S116 | S112-D114 PolarHBondContact O-N 3.34Å; D114-S116 PolarHBondContact O-N 3.43Å; D114-S116 PolarHBondContact OD2-OG 3.4Å |
| 115 | G | 58.5 | Low | 62.6 | Low | 70 Ų | 70 | 136.9 Ų | 136.9 | 72% | 0.722 | 76% | 0.763 | S | S | * | * | | | trans | -64.9 | 82.9 | 163.7 | 0 | 0 | 0 | 0 | 0 | 108.2 | D117 | G115-D117 PolarHBondContact O-N 3.38Å; G115-D117 VanDerWaalsContact O-N 3.11Å |
| 116 | S | 63.5 | Low | 63 | Low | 100 Ų | 100 | 141 Ų | 141 | 70% | 0.699 | 78% | 0.784 | S | S | * | * | | | trans | -73.3 | 103.1 | 168.3 | -83.6 | 0 | 0 | 0 | 0 | 108.1 | D114 | D114-S116 PolarHBondContact O-N 3.43Å; D114-S116 PolarHBondContact OD2-OG 3.4Å |
| 117 | D | 57.4 | Low | 63.6 | Low | 145 Ų | 145 | 138 Ų | 138 | 78% | 0.775 | 78% | 0.781 | S | S | * | * | | | trans | -51.6 | 146.9 | -175.3 | -112.5 | -61.1 | 0 | 0 | 0 | 115.6 | G115 | G115-D117 PolarHBondContact O-N 3.38Å; G115-D117 VanDerWaalsContact O-N 3.11Å |
| 118 | S | 58.6 | Low | 64.4 | Low | 98 Ų | 98 | 135.5 Ų | 135.5 | 69% | 0.685 | 78% | 0.778 | S | S | * | * | | | trans | 76.4 | 99.5 | 144 | -61.2 | 0 | 0 | 0 | 0 | 118.5 | | |
| 119 | E | 63.4 | Low | 64.8 | Low | 191 Ų | 191 | 134.2 Ų | 134.2 | 89% | 0.893 | 78% | 0.776 | S | S | * | * | | | trans | -9.9 | 117.1 | 151.4 | -46.6 | -161.5 | 114.7 | 0 | 0 | 115.1 | E121 | E119-E121 PolarHBondContact O-N 2.92Š|
| 120 | S | 63 | Low | 65.3 | Low | 107 Ų | 107 | 134.6 Ų | 134.6 | 75% | 0.748 | 77% | 0.771 | S | S | * | * | | | trans | -62.3 | 106.8 | 168 | -61.8 | 0 | 0 | 0 | 0 | 109 | K122 | S120-K122 PolarHBondContact O-N 3.45Š|
| 121 | E | 67 | Low | 65.9 | Low | 194 Ų | 194 | 133.7 Ų | 133.7 | 91% | 0.907 | 77% | 0.766 | S | S | * | * | | | trans | -61.7 | 80.3 | 165.4 | -172.4 | 175.9 | 121.4 | 0 | 0 | 108.9 | E119 G123 | E119-E121 PolarHBondContact O-N 2.92Å; E121-G123 VanDerWaalsContact C-N 3.27Å; E121-G123 PolarHBondContact O-N 3.01Å |
| 122 | K | 66.4 | Low | 66.1 | Low | 183 Ų | 183 | 130.4 Ų | 130.4 | 80% | 0.796 | 77% | 0.768 | S | S | * | * | | | trans | -92.6 | 72.9 | 160.1 | -76.4 | -177.9 | -179.8 | 175 | 0 | 106.5 | S120 D124 | S120-K122 PolarHBondContact O-N 3.45Å; K122-D124 PolarHBondContact O-N 3.47Å; K122-D124 VanDerWaalsContact O-N 3.1Å |
| 123 | G | 63.6 | Low | 66.4 | Low | 64 Ų | 64 | 131.5 Ų | 131.5 | 66% | 0.66 | 76% | 0.764 | S | S | * | * | | | trans | -61.1 | 111.3 | 163.9 | 0 | 0 | 0 | 0 | 0 | 108.3 | E121 A125 | E121-G123 VanDerWaalsContact C-N 3.27Å; E121-G123 PolarHBondContact O-N 3.01Å; G123-A125 PolarHBondContact O-N 2.86Å |
| 124 | D | 69.3 | Low | 66.6 | Low | 160 Ų | 160 | 132.2 Ų | 132.2 | 86% | 0.856 | 76% | 0.762 | S | S | * | * | | | trans | -43.7 | 119.9 | 174 | -114.7 | -83.7 | 0 | 0 | 0 | 110.6 | K122 | K122-D124 PolarHBondContact O-N 3.47Å; K122-D124 VanDerWaalsContact O-N 3.1Å |
| 125 | A | 70.2 | Confident | 66.7 | Low | 80 Ų | 80 | 134.5 Ų | 134.5 | 66% | 0.661 | 77% | 0.768 | S | S | * | * | | | trans | -63.1 | 137 | 173.9 | 0 | 0 | 0 | 0 | 0 | 108.7 | G123 S127 | G123-A125 PolarHBondContact O-N 2.86Å; A125-S127 PolarHBondContact O-N 2.99Å |
| 126 | P | 71.6 | Confident | 67.1 | Low | 118 Ų | 118 | 135.1 Ų | 135.1 | 77% | 0.766 | 77% | 0.767 | S | S | * | * | | | trans | -61.9 | 112.5 | 177.1 | 25.3 | -32.8 | 0 | 0 | 0 | 109.2 | V128 | P126-V128 PolarHBondContact O-N 2.8Å; P126-V128 VanDerWaalsContact O-N 3.12Å |
| 127 | S | 71.5 | Confident | 67 | Low | 96 Ų | 96 | 136.1 Ų | 136.1 | 67% | 0.671 | 77% | 0.774 | S | S | * | * | | | trans | -65.7 | 111.2 | 166.7 | 45.7 | 0 | 0 | 0 | 0 | 107.8 | A125 D129 | A125-S127 PolarHBondContact O-N 2.99Å; S127-D129 PolarHBondContact O-N 3.19Å |
| 128 | V | 72.8 | Confident | 67 | Low | 125 Ų | 125 | 140.8 Ų | 140.8 | 76% | 0.758 | 80% | 0.798 | S | S | * | * | | | trans | -72.9 | 90.8 | 173.1 | -72.3 | 0 | 0 | 0 | 0 | 108.6 | P126 K130 | P126-V128 PolarHBondContact O-N 2.8Å; P126-V128 VanDerWaalsContact O-N 3.12Å; V128-K130 PolarHBondContact O-N 3.11Å |
| 129 | D | 74.2 | Confident | 67.5 | Low | 149 Ų | 149 | 142.9 Ų | 142.9 | 80% | 0.797 | 80% | 0.804 | S | S | * | * | | | trans | -74.8 | 97.4 | 169.3 | -70.7 | -54.8 | 0 | 0 | 0 | 108.9 | S127 E131 | S127-D129 PolarHBondContact O-N 3.19Å; D129-E131 PolarHBondContact O-N 2.93Å |
| 130 | K | 70.2 | Confident | 67.7 | Low | 163 Ų | 163 | 140.4 Ų | 140.4 | 71% | 0.709 | 80% | 0.799 | S | S | * | * | | | trans | -64 | 120.6 | 174.5 | -86.6 | -162.3 | 169.9 | -163.6 | 0 | 110.9 | V128 | V128-K130 PolarHBondContact O-N 3.11Š|
| 131 | E | 66.7 | Low | 67.9 | Low | 154 Ų | 154 | 142.2 Ų | 142.2 | 72% | 0.72 | 80% | 0.802 | S | S | * | * | | | trans | 34.2 | 94.6 | 143.2 | 68.7 | -150 | 99.9 | 0 | 0 | 117.4 | D129 | D129-E131 PolarHBondContact O-N 2.93Š|
| 132 | S | 69.7 | Low | 68 | Low | 122 Ų | 122 | 139.2 Ų | 139.2 | 85% | 0.853 | 80% | 0.796 | S | S | * | * | | | trans | -94.9 | 100.2 | 150.5 | -66.9 | 0 | 0 | 0 | 0 | 108.3 | E134 | S132-E134 PolarHBondContact O-N 3.23Š|
| 133 | N | 70.9 | Confident | 68.1 | Low | 146 Ų | 146 | 136.4 Ų | 136.4 | 78% | 0.781 | 80% | 0.796 | S | S | * | * | | | trans | -73.4 | 88.6 | 167.6 | 177.5 | 41.3 | 0 | 0 | 0 | 108.2 | | |
| 134 | E | 68.9 | Low | 68.4 | Low | 181 Ų | 181 | 141.3 Ų | 141.3 | 85% | 0.846 | 81% | 0.805 | S | S | * | * | | | trans | -104 | 97.5 | 170.3 | -162.7 | 131.5 | 118.3 | 0 | 0 | 109.9 | S132 | S132-E134 PolarHBondContact O-N 3.23Š|
| 135 | E | 64.2 | Low | 68.3 | Low | 178 Ų | 178 | 139.9 Ų | 139.9 | 83% | 0.832 | 80% | 0.802 | S | S | * | * | | | trans | -50.8 | 118.3 | 161.7 | -173.3 | 179.4 | 118.9 | 0 | 0 | 111.1 | | |
| 136 | A | 66.8 | Low | 68.2 | Low | 83 Ų | 83 | 144.5 Ų | 144.5 | 69% | 0.686 | 81% | 0.813 | S | S | * | * | | | trans | -155.8 | 100.6 | 163 | 0 | 0 | 0 | 0 | 0 | 109.4 | | |
| 137 | S | 61.6 | Low | 67.9 | Low | 121 Ų | 121 | 146.8 Ų | 146.8 | 85% | 0.846 | 82% | 0.816 | S | S | * | * | | | | 79.7 | 93.5 | 100 | -57.8 | 0 | 0 | 0 | 0 | 114.1 | | |
| 138 | D | 57.3 | Low | 67.6 | Low | 243 Ų | 243 | 151.4 Ų | 151.4 | 100% | 1.299 | 83% | 0.83 | S | S | * | * | | | | -174.9 | 0 | 110.6 | -162.4 | -116.1 | 0 | 0 | 0 | 110.3 | | |