| 1 | M | 53.7 | Low | 75.3 | Confident | 219 Ų | 219 | 132.5 Ų | 132.5 | 100% | 1.079 | 64% | 0.644 | S | S | * | * | | | | 0 | 8.7 | 0 | -62.4 | -167.7 | 174.7 | 0 | 0 | 114.8 | | |
| 2 | K | 60.8 | Low | 76.3 | Confident | 178 Ų | 178 | 133 Ų | 133 | 77% | 0.774 | 64% | 0.641 | S | S | * | * | | | trans | -87.3 | -7.7 | -174.8 | -63.7 | -176.6 | 178.8 | -179 | 0 | 115.6 | | |
| 3 | H | 63.4 | Low | 77.3 | Confident | 152 Ų | 152 | 128.8 Ų | 128.8 | 70% | 0.704 | 63% | 0.628 | S | S | * | * | H | α-helix | trans | -78.8 | -20.4 | -172.4 | -65.9 | -68.8 | 0 | 0 | 0 | 115 | S6 F7 | H3-S6 PolarHBondContact O-OG 3.49Å; H3-F7 PolarHBondContact O-N 2.9Å |
| 4 | Y | 68.4 | Low | 78.2 | Confident | 191 Ų | 191 | 126.7 Ų | 126.7 | 75% | 0.749 | 62% | 0.62 | S | S | * | * | H | α-helix | trans | -73.9 | -33.3 | -178.7 | -63.7 | -72.8 | 0 | 0 | 0 | 112.8 | F7 G8 | Y4-F7 PolarHBondContact O-N 3.09Å; Y4-G8 PolarHBondContact O-N 3.18Å; Y4-G8 VanDerWaalsContact O-N 3.09Å |
| 5 | Q | 71.7 | Confident | 78.8 | Confident | 158 Ų | 158 | 127.5 Ų | 127.5 | 74% | 0.738 | 62% | 0.62 | S | S | * | * | H | α-helix | trans | -66.1 | -41.9 | 177.8 | -75.6 | -178.3 | -32.1 | 0 | 0 | 111.6 | L9 | Q5-L9 PolarHBondContact O-N 3.28Å |
| 6 | S | 79.9 | Confident | 79.4 | Confident | 70 Ų | 70 | 124 Ų | 124 | 49% | 0.49 | 61% | 0.608 | S | S | . | * | H | α-helix | trans | -67.3 | -36.3 | 176.7 | 50.8 | 0 | 0 | 0 | 0 | 112.6 | H3 L9 F10 | H3-S6 PolarHBondContact O-OG 3.49Å; S6-L9 PolarHBondContact O-N 3.14Å; S6-F10 PolarHBondContact O-N 3.31Å |
| 7 | F | 83.8 | Confident | 79.8 | Confident | 124 Ų | 124 | 121.3 Ų | 121.3 | 54% | 0.544 | 60% | 0.6 | S | S | . | * | H | α-helix | trans | -68.4 | -42.7 | 179.2 | -175.1 | -104.3 | 0 | 0 | 0 | 112.2 | H3 Y4 L9 F10 L11 | H3-F7 PolarHBondContact O-N 2.9Å; Y4-F7 PolarHBondContact O-N 3.09Å; F7-L9 PolarHBondContact O-N 3.4Å; F7-F10 PolarHBondContact O-N 3.04Å; F7-L11 HydrophobicContact CD1-CD1 4.09Å; F7-L11 HydrophobicContact CE1-CD1 3.53Å; F7-L11 HydrophobicContact CE1-CG 4.24Å; F7-L11 HydrophobicContact CZ-CD1 3.94Å; F7-L11 HydrophobicContact CZ-CD2 4.49Å; F7-L11 HydrophobicContact CZ-CG 4.3Å; F7-L11 PolarHBondContact O-N 3.5Å; F7-L11 VanDerWaalsContact O-N 3.14Å |
| 8 | G | 84.9 | Confident | 79.9 | Confident | 39 Ų | 39 | 118.4 Ų | 118.4 | 40% | 0.402 | 60% | 0.599 | S | S | . | * | H | α-helix | trans | -62.9 | -41.1 | 175.3 | 0 | 0 | 0 | 0 | 0 | 112.7 | Y4 F10 L11 F12 | Y4-G8 PolarHBondContact O-N 3.18Å; Y4-G8 VanDerWaalsContact O-N 3.09Å; G8-F10 VanDerWaalsContact C-N 3.35Å; G8-F10 PolarHBondContact O-N 2.73Å; G8-L11 PolarHBondContact O-N 3.09Å; G8-F12 PolarHBondContact O-N 3.02Å |
| 9 | L | 85.8 | Confident | 79.8 | Confident | 115 Ų | 115 | 122.3 Ų | 122.3 | 60% | 0.602 | 61% | 0.607 | S | S | * | * | H | α-helix | trans | -61.5 | -42.2 | 175.4 | -115.6 | 154.1 | 0 | 0 | 0 | 112 | Q5 S6 F7 F12 V13 | Q5-L9 PolarHBondContact O-N 3.28Å; S6-L9 PolarHBondContact O-N 3.14Å; F7-L9 PolarHBondContact O-N 3.4Å; L9-F12 PolarHBondContact O-N 2.98Å; L9-V13 WeakPolarHBondContact O-CG2 3.5Å; L9-V13 PolarHBondContact O-N 3.42Å |
| 10 | F | 87.1 | Confident | 79.8 | Confident | 129 Ų | 129 | 120.2 Ų | 120.2 | 57% | 0.566 | 60% | 0.604 | S | S | * | * | H | α-helix | trans | -60.3 | -46.8 | 176.7 | 176.6 | -97.5 | 0 | 0 | 0 | 112.3 | S6 F7 G8 F12 V13 L14 | S6-F10 PolarHBondContact O-N 3.31Å; F7-F10 PolarHBondContact O-N 3.04Å; G8-F10 VanDerWaalsContact C-N 3.35Å; G8-F10 PolarHBondContact O-N 2.73Å; F10-F12 VanDerWaalsContact C-N 3.33Å; F10-F12 PolarHBondContact O-N 3.38Å; F10-V13 PolarHBondContact O-N 2.91Å; F10-L14 PolarHBondContact O-N 2.95Å |
| 11 | L | 88.5 | Confident | 79.4 | Confident | 83 Ų | 83 | 122.8 Ų | 122.8 | 44% | 0.435 | 61% | 0.608 | S | S | . | * | H | α-helix | trans | -64.4 | -37.7 | 177.8 | -69.1 | 178.6 | 0 | 0 | 0 | 112.5 | F7 G8 L14 F15 | F7-L11 HydrophobicContact CD1-CD1 4.09Å; F7-L11 HydrophobicContact CE1-CD1 3.53Å; F7-L11 HydrophobicContact CE1-CG 4.24Å; F7-L11 HydrophobicContact CZ-CD1 3.94Å; F7-L11 HydrophobicContact CZ-CD2 4.49Å; F7-L11 HydrophobicContact CZ-CG 4.3Å; F7-L11 PolarHBondContact O-N 3.5Å; F7-L11 VanDerWaalsContact O-N 3.14Å; G8-L11 PolarHBondContact O-N 3.09Å; L11-L14 PolarHBondContact O-N 3.46Å; L11-F15 WeakPolarHBondContact O-CB 3.24Å; L11-F15 PolarHBondContact O-N 3.33Å |
| 12 | F | 87.8 | Confident | 80 | Confident | 138 Ų | 138 | 116.7 Ų | 116.7 | 61% | 0.605 | 59% | 0.585 | S | S | * | * | H | α-helix | trans | -64 | -45.2 | 176.7 | -178.3 | -101 | 0 | 0 | 0 | 111.8 | G8 L9 F10 L14 F15 V16 | G8-F12 PolarHBondContact O-N 3.02Å; L9-F12 PolarHBondContact O-N 2.98Å; F10-F12 VanDerWaalsContact C-N 3.33Å; F10-F12 PolarHBondContact O-N 3.38Å; F12-L14 VanDerWaalsContact C-N 3.33Å; F12-L14 PolarHBondContact O-N 3.01Å; F12-F15 PolarHBondContact O-N 3.02Å; F12-V16 HydrophobicContact CD1-CG2 4.38Å; F12-V16 HydrophobicContact CE1-CG2 3.99Å; F12-V16 HydrophobicContact CE2-CG2 4.39Å; F12-V16 HydrophobicContact CZ-CG2 3.99Å; F12-V16 WeakPolarHBondContact O-CG2 3.42Å; F12-V16 PolarHBondContact O-N 2.79Å |
| 13 | V | 89.8 | Confident | 80 | Confident | 79 Ų | 79 | 113.7 Ų | 113.7 | 48% | 0.479 | 58% | 0.582 | S | S | . | * | H | α-helix | trans | -60.7 | -44.3 | 175.3 | 172.6 | 0 | 0 | 0 | 0 | 110.8 | L9 F10 F15 V16 V17 | L9-V13 WeakPolarHBondContact O-CG2 3.5Å; L9-V13 PolarHBondContact O-N 3.42Å; F10-V13 PolarHBondContact O-N 2.91Å; V13-F15 VanDerWaalsContact C-N 3.33Å; V13-F15 PolarHBondContact O-N 2.67Å; V13-V16 PolarHBondContact O-N 3.36Å; V13-V17 HydrophobicContact CG1-CG2 4.39Å; V13-V17 WeakPolarHBondContact O-CG2 3.33Å; V13-V17 PolarHBondContact O-N 3.37Å |
| 14 | L | 88.9 | Confident | 79.6 | Confident | 99 Ų | 99 | 112 Ų | 112 | 52% | 0.518 | 58% | 0.578 | S | S | . | * | H | α-helix | trans | -59.7 | -42.9 | 177.9 | -170.7 | 73.2 | 0 | 0 | 0 | 112 | F10 L11 F12 V17 A18 | F10-L14 PolarHBondContact O-N 2.95Å; L11-L14 PolarHBondContact O-N 3.46Å; F12-L14 VanDerWaalsContact C-N 3.33Å; F12-L14 PolarHBondContact O-N 3.01Å; L14-V17 PolarHBondContact O-N 3.38Å; L14-A18 WeakPolarHBondContact O-CB 3.37Å; L14-A18 PolarHBondContact O-N 3.48Å |
| 15 | F | 87.4 | Confident | 79.1 | Confident | 139 Ų | 139 | 110.7 Ų | 110.7 | 61% | 0.61 | 58% | 0.579 | S | S | * | * | H | α-helix | trans | -63.4 | -45.1 | 177.7 | 179.6 | -98.4 | 0 | 0 | 0 | 112.2 | L11 F12 V13 V17 A18 Y19 | L11-F15 WeakPolarHBondContact O-CB 3.24Å; L11-F15 PolarHBondContact O-N 3.33Å; F12-F15 PolarHBondContact O-N 3.02Å; V13-F15 VanDerWaalsContact C-N 3.33Å; V13-F15 PolarHBondContact O-N 2.67Å; F15-V17 PolarHBondContact O-N 3.21Å; F15-A18 PolarHBondContact O-N 3.31Å; F15-Y19 WeakPolarHBondContact O-CB 3.4Å; F15-Y19 PolarHBondContact O-N 3.04Å |
| 16 | V | 87.8 | Confident | 78.3 | Confident | 71 Ų | 71 | 110.6 Ų | 110.6 | 43% | 0.43 | 58% | 0.583 | S | S | . | * | H | α-helix | trans | -63 | -43.3 | 178.4 | 173.1 | 0 | 0 | 0 | 0 | 111 | F12 V13 Y19 S20 | F12-V16 HydrophobicContact CD1-CG2 4.38Å; F12-V16 HydrophobicContact CE1-CG2 3.99Å; F12-V16 HydrophobicContact CE2-CG2 4.39Å; F12-V16 HydrophobicContact CZ-CG2 3.99Å; F12-V16 WeakPolarHBondContact O-CG2 3.42Å; F12-V16 PolarHBondContact O-N 2.79Å; V13-V16 PolarHBondContact O-N 3.36Å; V16-Y19 PolarHBondContact O-N 3.41Å; V16-S20 VanDerWaalsContact O-CB 3.29Å; V16-S20 WeakPolarHBondContact O-CB 3.38Å; V16-S20 PolarHBondContact O-N 3.29Å; V16-S20 PolarHBondContact O-OG 3.46Å |
| 17 | V | 86.6 | Confident | 77.2 | Confident | 78 Ų | 78 | 112.6 Ų | 112.6 | 47% | 0.473 | 59% | 0.592 | S | S | . | * | H | α-helix | trans | -62.5 | -47.2 | 177.5 | 171.8 | 0 | 0 | 0 | 0 | 110.9 | V13 L14 F15 Y19 S20 Y21 | V13-V17 HydrophobicContact CG1-CG2 4.39Å; V13-V17 WeakPolarHBondContact O-CG2 3.33Å; V13-V17 PolarHBondContact O-N 3.37Å; L14-V17 PolarHBondContact O-N 3.38Å; F15-V17 PolarHBondContact O-N 3.21Å; V17-Y19 VanDerWaalsContact C-N 3.33Å; V17-Y19 PolarHBondContact O-N 3.21Å; V17-S20 WeakPolarHBondContact CA-OG 3.47Å; V17-S20 PolarHBondContact O-N 2.99Å; V17-S20 PolarHBondContact O-OG 2.99Å; V17-Y21 PolarHBondContact O-N 3.46Å |
| 18 | A | 81.9 | Confident | 75.8 | Confident | 70 Ų | 70 | 113.2 Ų | 113.2 | 58% | 0.579 | 60% | 0.6 | S | S | * | * | H | α-helix | trans | -62 | -39.1 | 178.4 | 0 | 0 | 0 | 0 | 0 | 112.6 | L14 F15 | L14-A18 WeakPolarHBondContact O-CB 3.37Å; L14-A18 PolarHBondContact O-N 3.48Å; F15-A18 PolarHBondContact O-N 3.31Å |
| 19 | Y | 78.4 | Confident | 74.2 | Confident | 192 Ų | 192 | 118.7 Ų | 118.7 | 75% | 0.753 | 62% | 0.62 | S | S | * | * | H | α-helix | trans | -74.7 | -29.4 | 178.1 | -166.9 | -95.5 | 0 | 0 | 0 | 113.1 | F15 V16 V17 Y21 | F15-Y19 WeakPolarHBondContact O-CB 3.4Å; F15-Y19 PolarHBondContact O-N 3.04Å; V16-Y19 PolarHBondContact O-N 3.41Å; V17-Y19 VanDerWaalsContact C-N 3.33Å; V17-Y19 PolarHBondContact O-N 3.21Å; Y19-Y21 VanDerWaalsContact C-N 3.26Å; Y19-Y21 PolarHBondContact O-N 3.46Å |
| 20 | S | 79.7 | Confident | 72.6 | Confident | 80 Ų | 80 | 120.6 Ų | 120.6 | 56% | 0.559 | 63% | 0.631 | S | S | * | * | H | α-helix | trans | -75.1 | -16.9 | 176.7 | 71.2 | 0 | 0 | 0 | 0 | 113.4 | V16 V17 P22 | V16-S20 VanDerWaalsContact O-CB 3.29Å; V16-S20 WeakPolarHBondContact O-CB 3.38Å; V16-S20 PolarHBondContact O-N 3.29Å; V16-S20 PolarHBondContact O-OG 3.46Å; V17-S20 WeakPolarHBondContact CA-OG 3.47Å; V17-S20 PolarHBondContact O-N 2.99Å; V17-S20 PolarHBondContact O-OG 2.99Å; S20-P22 VanDerWaalsContact O-CD 3.3Å; S20-P22 WeakPolarHBondContact O-CD 3.29Å |
| 21 | Y | 72 | Confident | 71 | Confident | 174 Ų | 174 | 123.4 Ų | 123.4 | 68% | 0.682 | 65% | 0.645 | S | S | * | * | S | Bend | trans | -68.9 | 118.3 | 175.6 | -127.9 | -91.8 | 0 | 0 | 0 | 107.9 | V17 Y19 T23 | V17-Y21 PolarHBondContact O-N 3.46Å; Y19-Y21 VanDerWaalsContact C-N 3.26Å; Y19-Y21 PolarHBondContact O-N 3.46Å; Y21-T23 PolarHBondContact O-N 3.28Å |
| 22 | P | 65.5 | Low | 69.1 | Low | 92 Ų | 92 | 122.9 Ų | 122.9 | 60% | 0.597 | 66% | 0.661 | S | S | * | * | | | trans | -61.5 | 108.1 | 173.9 | 24.8 | -30.8 | 0 | 0 | 0 | 107.2 | S20 N24 | S20-P22 VanDerWaalsContact O-CD 3.3Å; S20-P22 WeakPolarHBondContact O-CD 3.29Å; P22-N24 PolarHBondContact O-N 3.27Å |
| 23 | T | 60.6 | Low | 67.2 | Low | 115 Ų | 115 | 122.2 Ų | 122.2 | 71% | 0.706 | 66% | 0.662 | S | S | * | * | | | trans | -64.4 | 93.9 | 164.2 | 21.9 | 0 | 0 | 0 | 0 | 105.8 | Y21 E25 | Y21-T23 PolarHBondContact O-N 3.28Å; T23-E25 PolarHBondContact O-N 2.77Å |
| 24 | N | 56.3 | Low | 65.3 | Low | 117 Ų | 117 | 127.6 Ų | 127.6 | 63% | 0.626 | 68% | 0.681 | S | S | * | * | | | trans | -65.3 | 84.2 | 162.2 | -70.4 | -34.9 | 0 | 0 | 0 | 106 | P22 D26 | P22-N24 PolarHBondContact O-N 3.27Å; N24-D26 PolarHBondContact O-N 3.28Å; N24-D26 VanDerWaalsContact O-N 3.09Å |
| 25 | E | 57.2 | Low | 63.4 | Low | 162 Ų | 162 | 134.1 Ų | 134.1 | 76% | 0.757 | 70% | 0.699 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -66.8 | -1.8 | 176.4 | -64.1 | -165.9 | 170.3 | 0 | 0 | 112 | T23 | T23-E25 PolarHBondContact O-N 2.77Š|
| 26 | D | 55.6 | Low | 61.8 | Low | 157 Ų | 157 | 134.3 Ų | 134.3 | 84% | 0.84 | 71% | 0.705 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -102.6 | 8.4 | -174 | -55.1 | -35.8 | 0 | 0 | 0 | 114.3 | N24 | N24-D26 PolarHBondContact O-N 3.28Å; N24-D26 VanDerWaalsContact O-N 3.09Å |
| 27 | V | 55.3 | Low | 60 | Low | 112 Ų | 112 | 136.6 Ų | 136.6 | 68% | 0.679 | 71% | 0.711 | S | S | * | * | | | trans | -134.7 | 58.5 | -178.9 | -164.7 | 0 | 0 | 0 | 0 | 111.9 | | |
| 28 | I | 55.3 | Low | 58.3 | Low | 136 Ų | 136 | 143.5 Ų | 143.5 | 70% | 0.697 | 74% | 0.735 | S | S | * | * | | | trans | -128.4 | 80.9 | 157.2 | -52.7 | 178.3 | 0 | 0 | 0 | 106.6 | D30 | I28-D30 PolarHBondContact O-N 3.27Š|
| 29 | D | 50.6 | Low | 56.8 | Low | 154 Ų | 154 | 147.6 Ų | 147.6 | 82% | 0.824 | 74% | 0.735 | S | S | * | * | | | trans | -44.2 | 133.6 | 163.9 | -110.7 | -34 | 0 | 0 | 0 | 110 | E31 | D29-E31 PolarHBondContact O-N 3.22Š|
| 30 | D | 53 | Low | 55.6 | Low | 155 Ų | 155 | 147.2 Ų | 147.2 | 83% | 0.829 | 74% | 0.738 | S | S | * | * | S | Bend | trans | -61.2 | 19.7 | -172.6 | -87 | -48.7 | 0 | 0 | 0 | 116 | I28 | I28-D30 PolarHBondContact O-N 3.27Š|
| 31 | E | 52.4 | Low | 54 | Low | 188 Ų | 188 | 156 Ų | 156 | 88% | 0.879 | 76% | 0.759 | S | S | * | * | S | Bend | trans | -136 | 83.2 | -169.5 | -70.6 | -173.6 | 159.5 | 0 | 0 | 112.6 | D29 | D29-E31 PolarHBondContact O-N 3.22Š|
| 32 | G | 49.4 | Very low | 52.9 | Low | 73 Ų | 73 | 151.9 Ų | 151.9 | 75% | 0.753 | 77% | 0.769 | S | S | * | * | S | Bend | trans | 155.1 | -16.7 | 157.6 | 0 | 0 | 0 | 0 | 0 | 119.2 | | |
| 33 | I | 48.3 | Very low | 52 | Low | 123 Ų | 123 | 150.7 Ų | 150.7 | 63% | 0.631 | 77% | 0.774 | S | S | * | * | | | trans | -114.5 | 23 | -167.2 | -40 | -179.4 | 0 | 0 | 0 | 113.1 | R35 I36 | I33-R35 PolarHBondContact O-N 3.42Å; I33-I36 HydrophobicContact CG2-CD1 4.24Å |
| 34 | H | 50 | Low | 51.5 | Low | 192 Ų | 192 | 155 Ų | 155 | 89% | 0.889 | 78% | 0.783 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -80.4 | 8.6 | 173.1 | -95.8 | -61.2 | 0 | 0 | 0 | 114.9 | | |
| 35 | R | 48.1 | Very low | 51.1 | Low | 237 Ų | 237 | 153.8 Ų | 153.8 | 89% | 0.894 | 78% | 0.784 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -120.6 | 5.4 | -172.6 | -139.3 | 179.3 | -178 | -167.2 | 0.4 | 116.4 | I33 E37 | I33-R35 PolarHBondContact O-N 3.42Å; R35-E37 PolarHBondContact O-N 2.88Å |
| 36 | I | 54.6 | Low | 51.1 | Low | 142 Ų | 142 | 151.1 Ų | 151.1 | 73% | 0.728 | 78% | 0.781 | S | S | * | * | S | Bend | trans | -92.4 | 104.7 | 168.5 | -58.4 | 174.7 | 0 | 0 | 0 | 106.5 | I33 K38 | I33-I36 HydrophobicContact CG2-CD1 4.24Å; I36-K38 PolarHBondContact O-N 3.37Å |
| 37 | E | 48.8 | Very low | 51.2 | Low | 119 Ų | 119 | 151.4 Ų | 151.4 | 56% | 0.556 | 78% | 0.775 | S | S | * | * | | | trans | -38.8 | 126.6 | 177.7 | -61 | 175.4 | 107.7 | 0 | 0 | 110.7 | R35 R39 | R35-E37 PolarHBondContact O-N 2.88Å; E37-R39 HydrophobicContact CB-CB 4.2Å; E37-R39 HydrophobicContact CB-CG 3.76Å; E37-R39 PolarHBondContact O-N 2.94Å; E37-R39 IonicContact OE1-CZ 3.16Å; E37-R39 IonicContact OE1-NE 2.95Å; E37-R39 PolarHBondContact OE1-NE 3.38Å; E37-R39 IonicContact OE1-NH2 2.73Å; E37-R39 PolarHBondContact OE1-NH2 2.81Å; E37-R39 VanDerWaalsContact OE2-CD 3.24Å; E37-R39 WeakPolarHBondContact OE2-CD 3.38Å; E37-R39 IonicContact OE2-CZ 3.16Å; E37-R39 IonicContact OE2-NE 2.91Å; E37-R39 PolarHBondContact OE2-NE 3.49Å; E37-R39 IonicContact OE2-NH1 3.83Å; E37-R39 IonicContact OE2-NH2 3.42Å; E37-R39 PolarHBondContact OE2-NH2 2.88Å |
| 38 | K | 50.6 | Low | 50.8 | Low | 223 Ų | 223 | 149.9 Ų | 149.9 | 97% | 0.97 | 78% | 0.781 | S | S | * | * | | | trans | -61.8 | 74.1 | 164.2 | -74.4 | -179.6 | 176.5 | 178.2 | 0 | 108.5 | I36 | I36-K38 PolarHBondContact O-N 3.37Š|
| 39 | R | 51.6 | Low | 50.4 | Low | 156 Ų | 156 | 154.1 Ų | 154.1 | 59% | 0.589 | 79% | 0.79 | S | S | * | * | | | trans | -107.9 | 106.3 | -177 | -95.8 | -170.4 | -171.7 | -162.7 | 14 | 108 | E37 | E37-R39 HydrophobicContact CB-CB 4.2Å; E37-R39 HydrophobicContact CB-CG 3.76Å; E37-R39 PolarHBondContact O-N 2.94Å; E37-R39 IonicContact OE1-CZ 3.16Å; E37-R39 IonicContact OE1-NE 2.95Å; E37-R39 PolarHBondContact OE1-NE 3.38Å; E37-R39 IonicContact OE1-NH2 2.73Å; E37-R39 PolarHBondContact OE1-NH2 2.81Å; E37-R39 VanDerWaalsContact OE2-CD 3.24Å; E37-R39 WeakPolarHBondContact OE2-CD 3.38Å; E37-R39 IonicContact OE2-CZ 3.16Å; E37-R39 IonicContact OE2-NE 2.91Å; E37-R39 PolarHBondContact OE2-NE 3.49Å; E37-R39 IonicContact OE2-NH1 3.83Å; E37-R39 IonicContact OE2-NH2 3.42Å; E37-R39 PolarHBondContact OE2-NH2 2.88Å |
| 40 | F | 52.9 | Low | 50.6 | Low | 184 Ų | 184 | 158.5 Ų | 158.5 | 81% | 0.807 | 80% | 0.795 | S | S | * | * | S | Bend | trans | 77.3 | 29.4 | 143.5 | -64.4 | -75.9 | 0 | 0 | 0 | 120.4 | | |
| 41 | W | 46.7 | Very low | 50.8 | Low | 265 Ų | 265 | 162 Ų | 162 | 100% | 1.004 | 80% | 0.797 | S | S | * | * | | | trans | -108.6 | 27.1 | 169.2 | -98 | 44.6 | 0 | 0 | 0 | 115.1 | | |
| 42 | G | 49.1 | Very low | 51 | Low | 87 Ų | 87 | 158.7 Ų | 158.7 | 90% | 0.897 | 79% | 0.791 | S | S | * | * | S | Bend | trans | -106.9 | 14.2 | 176 | 0 | 0 | 0 | 0 | 0 | 115.5 | | |
| 43 | G | 45.6 | Very low | 50.9 | Low | 68 Ų | 68 | 165.6 Ų | 165.6 | 70% | 0.701 | 80% | 0.801 | S | S | * | * | | | trans | -125.2 | 5.4 | -155.3 | 0 | 0 | 0 | 0 | 0 | 118.8 | | |
| 44 | F | 49.2 | Very low | 50.7 | Low | 204 Ų | 204 | 162.3 Ų | 162.3 | 90% | 0.895 | 80% | 0.797 | S | S | * | * | | | trans | -125.7 | 67.6 | -174.2 | -131.8 | -91.7 | 0 | 0 | 0 | 112.4 | | |
| 45 | S | 49 | Very low | 50.4 | Low | 93 Ų | 93 | 163.5 Ų | 163.5 | 65% | 0.65 | 80% | 0.796 | S | S | * | * | | | trans | -93.7 | 118.2 | 162.1 | -171 | 0 | 0 | 0 | 0 | 108.5 | F47 | S45-F47 PolarHBondContact O-N 2.89Å; S45-F47 VanDerWaalsContact O-N 3.09Å |
| 46 | P | 56.7 | Low | 49.9 | Very low | 105 Ų | 105 | 155.7 Ų | 155.7 | 68% | 0.682 | 79% | 0.789 | S | S | * | * | S | Bend | trans | -70.7 | 0.3 | -179.6 | 28.1 | -31.7 | 0 | 0 | 0 | 113.3 | | |
| 47 | F | 59.1 | Low | 49.5 | Very low | 164 Ų | 164 | 157.7 Ų | 157.7 | 72% | 0.719 | 79% | 0.788 | S | S | * | * | S | Bend | trans | -113.9 | 84.1 | 179 | -60.7 | -78.6 | 0 | 0 | 0 | 110.9 | S45 Y49 | S45-F47 PolarHBondContact O-N 2.89Å; S45-F47 VanDerWaalsContact O-N 3.09Å; F47-Y49 VanDerWaalsContact C-N 3.31Å; F47-Y49 PolarHBondContact O-N 3.49Å |
| 48 | G | 46.6 | Very low | 49.1 | Very low | 79 Ų | 79 | 155.2 Ų | 155.2 | 81% | 0.814 | 80% | 0.795 | S | S | * | * | S | Bend | trans | 63.7 | -9 | 136 | 0 | 0 | 0 | 0 | 0 | 122.3 | | |
| 49 | Y | 46.3 | Very low | 48.9 | Very low | 226 Ų | 226 | 154.2 Ų | 154.2 | 89% | 0.886 | 79% | 0.786 | S | S | * | * | | | trans | -104.4 | 79.5 | -178.4 | -81.4 | -85.7 | 0 | 0 | 0 | 112.3 | F47 R51 | F47-Y49 VanDerWaalsContact C-N 3.31Å; F47-Y49 PolarHBondContact O-N 3.49Å; Y49-R51 PolarHBondContact O-N 3.14Å |
| 50 | R | 54 | Low | 48.7 | Very low | 245 Ų | 245 | 155.1 Ų | 155.1 | 93% | 0.925 | 80% | 0.797 | S | S | * | * | | | trans | -68.5 | 106.9 | 159.4 | -78 | -174.2 | 175.1 | -158.6 | -1 | 107.9 | P52 | R50-P52 WeakPolarHBondContact O-CD 3.3Š|
| 51 | R | 57 | Low | 48.4 | Very low | 230 Ų | 230 | 156.2 Ų | 156.2 | 87% | 0.868 | 80% | 0.796 | S | S | * | * | | | trans | -62.9 | 120.5 | 167.2 | -75.4 | -176.5 | 175.4 | -167.5 | -1.4 | 108 | Y49 F53 | Y49-R51 PolarHBondContact O-N 3.14Å; R51-F53 PolarHBondContact O-N 3.09Å |
| 52 | P | 57.2 | Low | 48.5 | Very low | 117 Ų | 117 | 149.2 Ų | 149.2 | 76% | 0.76 | 78% | 0.784 | S | S | * | * | | | trans | -66.3 | 129.7 | 179.7 | 26.2 | -31 | 0 | 0 | 0 | 109.1 | R50 G54 | R50-P52 WeakPolarHBondContact O-CD 3.3Å; P52-G54 PolarHBondContact O-N 2.82Å |
| 53 | F | 47.1 | Very low | 48.1 | Very low | 219 Ų | 219 | 155.5 Ų | 155.5 | 96% | 0.961 | 78% | 0.783 | S | S | * | * | S | Bend | trans | -58.6 | 115.8 | 161.7 | -73.7 | -93.9 | 0 | 0 | 0 | 108 | R51 | R51-F53 PolarHBondContact O-N 3.09Š|
| 54 | G | 44.2 | Very low | 47.7 | Very low | 53 Ų | 53 | 155 Ų | 155 | 55% | 0.546 | 78% | 0.777 | S | S | . | * | | | trans | 135 | 95.8 | 168 | 0 | 0 | 0 | 0 | 0 | 114 | P52 | P52-G54 PolarHBondContact O-N 2.82Š|
| 55 | Y | 44.1 | Very low | 47.4 | Very low | 218 Ų | 218 | 156.7 Ų | 156.7 | 86% | 0.855 | 78% | 0.779 | S | S | * | * | | | trans | -173 | 103 | 139.2 | -84.3 | -68.9 | 0 | 0 | 0 | 104 | Y57 | Y55-Y57 AromaticContact CD1-CD2 3.97Å; Y55-Y57 HydrophobicContact CD1-CD2 3.97Å; Y55-Y57 AromaticContact CD1-CE2 3.98Å; Y55-Y57 HydrophobicContact CD1-CE2 3.98Å; Y55-Y57 HydrophobicContact CE1-CE2 4.33Å |
| 56 | G | 38.5 | Very low | 47 | Very low | 73 Ų | 73 | 161.9 Ų | 161.9 | 75% | 0.753 | 79% | 0.786 | S | S | * | * | | | cis | 80.1 | 25.6 | 29.1 | 0 | 0 | 0 | 0 | 0 | 112.5 | | |
| 57 | Y | 45.9 | Very low | 46.4 | Very low | 183 Ų | 183 | 159.9 Ų | 159.9 | 72% | 0.718 | 78% | 0.784 | S | S | * | * | | | trans | -144 | 114.4 | 161.5 | -82.2 | -87.8 | 0 | 0 | 0 | 105.5 | Y55 Y59 | Y55-Y57 AromaticContact CD1-CD2 3.97Å; Y55-Y57 HydrophobicContact CD1-CD2 3.97Å; Y55-Y57 AromaticContact CD1-CE2 3.98Å; Y55-Y57 HydrophobicContact CD1-CE2 3.98Å; Y55-Y57 HydrophobicContact CE1-CE2 4.33Å; Y57-Y59 HydrophobicContact CD1-CE2 4.43Å |
| 58 | G | 40.4 | Very low | 45.5 | Very low | 67 Ų | 67 | 159.9 Ų | 159.9 | 69% | 0.691 | 79% | 0.786 | S | S | * | * | | | cis | 87.1 | 34.8 | 43.7 | 0 | 0 | 0 | 0 | 0 | 111.3 | | |
| 59 | Y | 45.1 | Very low | 45.7 | Very low | 203 Ų | 203 | 166.4 Ų | 166.4 | 80% | 0.796 | 79% | 0.788 | S | S | * | * | | | trans | -140.5 | 103 | 166.5 | -81.6 | -79.7 | 0 | 0 | 0 | 111.7 | Y57 | Y57-Y59 HydrophobicContact CD1-CE2 4.43Š|
| 60 | H | 47.4 | Very low | 45.5 | Very low | 174 Ų | 174 | 163.6 Ų | 163.6 | 81% | 0.806 | 78% | 0.782 | S | S | * | * | | | trans | 38.2 | 107 | 138 | -88.1 | -107.2 | 0 | 0 | 0 | 118.1 | P62 | H60-P62 WeakPolarHBondContact O-CD 3.4Š|
| 61 | R | 47.3 | Very low | 45.2 | Very low | 207 Ų | 207 | 160 Ų | 160 | 78% | 0.781 | 78% | 0.776 | S | S | * | * | | | trans | -43.2 | 121 | 145.5 | -79.5 | 178.6 | 171 | -171.8 | -3.4 | 108.9 | Y63 | R61-Y63 PolarHBondContact O-N 3.47Å; R61-Y63 VanDerWaalsContact O-N 3.14Å |
| 62 | P | 49.4 | Very low | 44.6 | Very low | 118 Ų | 118 | 156.7 Ų | 156.7 | 77% | 0.766 | 77% | 0.77 | S | S | * | * | | | trans | -73.6 | 105.9 | 159.9 | 29.6 | -25.5 | 0 | 0 | 0 | 106.2 | H60 G64 | H60-P62 WeakPolarHBondContact O-CD 3.4Å; P62-G64 PolarHBondContact O-N 3.09Å; P62-G64 VanDerWaalsContact O-N 3.09Å |
| 63 | Y | 39.3 | Very low | 44 | Very low | 220 Ų | 220 | 160.1 Ų | 160.1 | 86% | 0.863 | 78% | 0.775 | S | S | * | * | | | trans | -54.4 | 110.8 | 149 | -68.3 | -88.3 | 0 | 0 | 0 | 105.9 | R61 | R61-Y63 PolarHBondContact O-N 3.47Å; R61-Y63 VanDerWaalsContact O-N 3.14Å |
| 64 | G | 38.4 | Very low | 44.1 | Very low | 56 Ų | 56 | 157.4 Ų | 157.4 | 58% | 0.577 | 77% | 0.765 | S | S | * | * | | | trans | -168.9 | 44.2 | -168.3 | 0 | 0 | 0 | 0 | 0 | 113.6 | P62 Y66 | P62-G64 PolarHBondContact O-N 3.09Å; P62-G64 VanDerWaalsContact O-N 3.09Å; G64-Y66 PolarHBondContact O-N 2.88Å |
| 65 | Y | 42.6 | Very low | 44.2 | Very low | 240 Ų | 240 | 160.2 Ų | 160.2 | 94% | 0.941 | 77% | 0.774 | S | S | * | * | | | trans | -72.3 | 62.4 | 162.9 | -142.6 | -91.9 | 0 | 0 | 0 | 108.7 | | |
| 66 | Y | 40.8 | Very low | 44.1 | Very low | 202 Ų | 202 | 157.7 Ų | 157.7 | 79% | 0.792 | 77% | 0.767 | S | S | * | * | | | trans | -147.5 | 70.5 | 175.5 | -89.2 | -80.2 | 0 | 0 | 0 | 108.4 | G64 H68 | G64-Y66 PolarHBondContact O-N 2.88Å; Y66-H68 VanDerWaalsContact C-N 3.25Å; Y66-H68 PolarHBondContact O-N 3.24Å |
| 67 | G | 43.1 | Very low | 44.5 | Very low | 63 Ų | 63 | 161.9 Ų | 161.9 | 65% | 0.649 | 77% | 0.767 | S | S | * | * | | | trans | -84.9 | 66.1 | 165.2 | 0 | 0 | 0 | 0 | 0 | 110.5 | Y69 | G67-Y69 PolarHBondContact O-N 3.48Š|
| 68 | H | 41.4 | Very low | 44.5 | Very low | 164 Ų | 164 | 160.5 Ų | 160.5 | 76% | 0.759 | 77% | 0.767 | S | S | * | * | | | trans | -70.5 | 82.1 | 164.8 | -99.1 | -33.7 | 0 | 0 | 0 | 108.7 | Y66 H70 | Y66-H68 VanDerWaalsContact C-N 3.25Å; Y66-H68 PolarHBondContact O-N 3.24Å; H68-H70 PolarHBondContact O-N 2.95Å |
| 69 | Y | 50.4 | Low | 45 | Very low | 217 Ų | 217 | 166.4 Ų | 166.4 | 85% | 0.851 | 78% | 0.776 | S | S | * | * | | | trans | -91.6 | 97.9 | 168 | -75.5 | -81.7 | 0 | 0 | 0 | 109.1 | G67 H71 | G67-Y69 PolarHBondContact O-N 3.48Å; Y69-H71 PolarHBondContact O-N 3.45Å |
| 70 | H | 41.8 | Very low | 45 | Very low | 167 Ų | 167 | 164.5 Ų | 164.5 | 77% | 0.773 | 77% | 0.774 | S | S | * | * | | | trans | -44 | 127.5 | 154.4 | -78.3 | -87.5 | 0 | 0 | 0 | 110.3 | H68 | H68-H70 PolarHBondContact O-N 2.95Š|
| 71 | H | 47 | Very low | 45.4 | Very low | 169 Ų | 169 | 164.3 Ų | 164.3 | 78% | 0.782 | 77% | 0.773 | S | S | * | * | | | trans | -174.2 | 113.4 | 135.2 | -87.6 | -7 | 0 | 0 | 0 | 111.3 | Y69 | Y69-H71 PolarHBondContact O-N 3.45Š|
| 72 | H | 46.4 | Very low | 45.6 | Very low | 161 Ų | 161 | 163.2 Ų | 163.2 | 75% | 0.745 | 78% | 0.777 | S | S | * | * | | | trans | 68.4 | 98.8 | 142.8 | -69.1 | 40 | 0 | 0 | 0 | 119.1 | | |
| 73 | H | 43.7 | Very low | 45.4 | Very low | 189 Ų | 189 | 161 Ų | 161 | 88% | 0.875 | 78% | 0.776 | S | S | * | * | | | | 167.5 | 100.6 | 118.2 | -93.7 | -80.4 | 0 | 0 | 0 | 110.4 | | |
| 74 | H | 48.3 | Very low | 45.9 | Very low | 162 Ų | 162 | 160.1 Ų | 160.1 | 75% | 0.75 | 78% | 0.777 | S | S | * | * | | | trans | -93.2 | 163.4 | 156.7 | -95.7 | -97.7 | 0 | 0 | 0 | 108.1 | | |
| 75 | P | 47.6 | Very low | 46.5 | Very low | 112 Ų | 112 | 169.8 Ų | 169.8 | 73% | 0.727 | 80% | 0.796 | S | S | * | * | | | cis | -129.7 | 168 | 5.8 | 35.9 | -16.8 | 0 | 0 | 0 | 115.2 | | |
| 76 | F | 42 | Very low | 46.4 | Very low | 164 Ų | 164 | 164.7 Ų | 164.7 | 72% | 0.719 | 82% | 0.816 | S | S | * | * | | | trans | -38 | 156.5 | 157.9 | -73.8 | -108.1 | 0 | 0 | 0 | 115.3 | | |
| 77 | H | 45.4 | Very low | 46.7 | Very low | 161 Ų | 161 | 162.8 Ų | 162.8 | 75% | 0.745 | 82% | 0.817 | S | S | * | * | | | trans | 96.3 | 130.8 | 159.9 | -70.9 | -78.4 | 0 | 0 | 0 | 118 | | |
| 78 | H | 47.8 | Very low | 46.9 | Very low | 154 Ų | 154 | 168.1 Ų | 168.1 | 71% | 0.713 | 83% | 0.826 | S | S | * | * | | | trans | 85.4 | 98.6 | 169.9 | -53.9 | -72.6 | 0 | 0 | 0 | 115.6 | | |
| 79 | H | 50 | Low | 47.2 | Very low | 191 Ų | 191 | 168.3 Ų | 168.3 | 88% | 0.884 | 83% | 0.83 | S | S | * | * | | | | -159.7 | 124.5 | 114.6 | -91.5 | -56.9 | 0 | 0 | 0 | 110.8 | | |
| 80 | H | 46.1 | Very low | 47 | Very low | 164 Ų | 164 | 165.4 Ų | 165.4 | 76% | 0.759 | 83% | 0.829 | S | S | * | * | | | trans | -60.6 | 179.1 | 171.5 | -81.6 | -63.2 | 0 | 0 | 0 | 112.5 | | |
| 81 | H | 55 | Low | 47.4 | Very low | 169 Ų | 169 | 165.3 Ų | 165.3 | 78% | 0.782 | 83% | 0.832 | S | S | * | * | | | trans | 95.4 | 124.9 | 176.7 | -52.7 | -74.8 | 0 | 0 | 0 | 112.5 | | |
| 82 | H | 52.2 | Low | 47.4 | Very low | 185 Ų | 185 | 165.1 Ų | 165.1 | 86% | 0.856 | 84% | 0.835 | S | S | * | * | | | cis | -154.1 | 153.9 | 19.2 | -133.3 | -82.3 | 0 | 0 | 0 | 109.3 | | |
| 83 | G | 45.4 | Very low | 47.5 | Very low | 72 Ų | 72 | 165.4 Ų | 165.4 | 74% | 0.742 | 84% | 0.842 | S | S | * | * | | | trans | -70.9 | 156.9 | -159.5 | 0 | 0 | 0 | 0 | 0 | 118.3 | | |
| 84 | F | 48.9 | Very low | 47.7 | Very low | 201 Ų | 201 | 163.5 Ų | 163.5 | 88% | 0.882 | 84% | 0.839 | S | S | * | * | | | trans | -144.1 | 94.7 | 162.8 | -155.2 | -85.8 | 0 | 0 | 0 | 108 | | |
| 85 | W | 51.1 | Low | 47.7 | Very low | 258 Ų | 258 | 163.7 Ų | 163.7 | 98% | 0.977 | 85% | 0.847 | S | S | * | * | | | trans | -133 | 106.3 | 161.8 | -101 | 60.8 | 0 | 0 | 0 | 106.3 | | |
| 86 | G | 41.1 | Very low | 47.7 | Very low | 133 Ų | 133 | 168.4 Ų | 168.4 | 100% | 1.371 | 86% | 0.857 | S | S | * | * | | | trans | -83.6 | 0 | 142.9 | 0 | 0 | 0 | 0 | 0 | 109.8 | | |