| 1 | M | 51.5 | Low | 55 | Low | 246 Ų | 246 | 156.8 Ų | 156.8 | 100% | 1.212 | 84% | 0.841 | S | S | * | * | | | | 0 | 108.1 | 0 | -74 | 165.9 | 163.8 | 0 | 0 | 108.3 | | |
| 2 | K | 51 | Low | 54.2 | Low | 211 Ų | 211 | 152.1 Ų | 152.1 | 92% | 0.917 | 83% | 0.829 | S | S | * | * | | | trans | -94.2 | 103.7 | 172.2 | -76.8 | -178.8 | 176.8 | -179.2 | 0 | 107.1 | R4 | K2-R4 PolarHBondContact O-N 3.38Š|
| 3 | G | 55.1 | Low | 54.4 | Low | 67 Ų | 67 | 150.4 Ų | 150.4 | 69% | 0.691 | 83% | 0.83 | S | S | * | * | | | trans | -61.7 | 123.3 | 177.7 | 0 | 0 | 0 | 0 | 0 | 110.1 | F5 | G3-F5 PolarHBondContact O-N 3.34Š|
| 4 | R | 65.6 | Low | 54.4 | Low | 243 Ų | 243 | 149.2 Ų | 149.2 | 92% | 0.917 | 82% | 0.822 | S | S | * | * | | | trans | -76.9 | 110.4 | 169.8 | -75.1 | -177.6 | 176.7 | 179.7 | -1.2 | 107.3 | K2 T6 | K2-R4 PolarHBondContact O-N 3.38Å; R4-T6 PolarHBondContact O-N 2.92Å |
| 5 | F | 62.7 | Low | 54.6 | Low | 201 Ų | 201 | 147.3 Ų | 147.3 | 88% | 0.882 | 82% | 0.819 | S | S | * | * | | | trans | -72.6 | 103.4 | 162.7 | -77.6 | -88.1 | 0 | 0 | 0 | 107.2 | G3 P7 | G3-F5 PolarHBondContact O-N 3.34Å; F5-P7 WeakPolarHBondContact O-CD 3.34Å |
| 6 | T | 65 | Low | 54.8 | Low | 123 Ų | 123 | 148.6 Ų | 148.6 | 76% | 0.755 | 82% | 0.817 | S | S | * | * | | | trans | -66.3 | 118.3 | 165.8 | -13 | 0 | 0 | 0 | 0 | 106.9 | R4 C8 | R4-T6 PolarHBondContact O-N 2.92Å; T6-C8 PolarHBondContact O-N 3.07Å; T6-C8 VanDerWaalsContact O-N 3.11Å |
| 7 | P | 53.3 | Low | 54.7 | Low | 115 Ų | 115 | 143.1 Ų | 143.1 | 75% | 0.747 | 80% | 0.802 | S | S | * | * | | | trans | -64.5 | 116.9 | 170.5 | 25.9 | -30.1 | 0 | 0 | 0 | 106.8 | F5 S9 | F5-P7 WeakPolarHBondContact O-CD 3.34Å; P7-S9 PolarHBondContact O-N 3.2Å |
| 8 | C | 53.2 | Low | 55 | Low | 127 Ų | 127 | 147.4 Ų | 147.4 | 86% | 0.858 | 80% | 0.804 | S | S | * | * | | | trans | -54.8 | 107.8 | 171.2 | -67.2 | 0 | 0 | 0 | 0 | 107 | T6 E10 | T6-C8 PolarHBondContact O-N 3.07Å; T6-C8 VanDerWaalsContact O-N 3.11Å; C8-E10 PolarHBondContact O-N 2.96Å |
| 9 | S | 47.8 | Very low | 55.3 | Low | 95 Ų | 95 | 149.3 Ų | 149.3 | 66% | 0.664 | 80% | 0.804 | S | S | * | * | | | trans | -48 | 127 | 177.8 | 45.4 | 0 | 0 | 0 | 0 | 110 | P7 S11 | P7-S9 PolarHBondContact O-N 3.2Å; S9-S11 VanDerWaalsContact C-N 3.26Å; S9-S11 PolarHBondContact O-N 3.12Å |
| 10 | E | 50.2 | Low | 55.8 | Low | 204 Ų | 204 | 151 Ų | 151 | 95% | 0.953 | 80% | 0.804 | S | S | * | * | | | trans | -56.8 | 87.5 | 165.4 | -64.4 | 174.7 | 157.3 | 0 | 0 | 109.5 | C8 | C8-E10 PolarHBondContact O-N 2.96Š|
| 11 | S | 49 | Very low | 56.3 | Low | 93 Ų | 93 | 154.9 Ų | 154.9 | 65% | 0.65 | 81% | 0.807 | S | S | * | * | | | trans | -150.9 | 110.9 | 168.1 | 64 | 0 | 0 | 0 | 0 | 106.1 | S9 | S9-S11 VanDerWaalsContact C-N 3.26Å; S9-S11 PolarHBondContact O-N 3.12Å |
| 12 | S | 46.3 | Very low | 57.1 | Low | 100 Ų | 100 | 147.7 Ų | 147.7 | 70% | 0.699 | 79% | 0.787 | S | S | * | * | | | cis | -165.7 | 121.3 | 9.8 | 44.7 | 0 | 0 | 0 | 0 | 104.2 | D14 | S12-D14 PolarHBondContact O-N 2.85Š|
| 13 | P | 56.9 | Low | 57.9 | Low | 130 Ų | 130 | 149 Ų | 149 | 84% | 0.844 | 79% | 0.786 | S | S | * | * | | | trans | -70.9 | 105.2 | 168.2 | 0 | 14.6 | 0 | 0 | 0 | 106.9 | P15 | P13-P15 WeakPolarHBondContact O-CD 3.41Š|
| 14 | D | 54.2 | Low | 58.6 | Low | 134 Ų | 134 | 156.3 Ų | 156.3 | 72% | 0.717 | 79% | 0.793 | S | S | * | * | | | trans | -49.4 | 116 | 174.9 | -162.8 | 1.4 | 0 | 0 | 0 | 110 | S12 E16 G17 | S12-D14 PolarHBondContact O-N 2.85Å; D14-E16 PolarHBondContact O-N 3.07Å; D14-G17 PolarHBondContact O-N 2.99Å |
| 15 | P | 57.4 | Low | 58.6 | Low | 120 Ų | 120 | 150.8 Ų | 150.8 | 78% | 0.779 | 79% | 0.789 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -72.3 | -0.9 | -160.6 | 24.5 | -33.7 | 0 | 0 | 0 | 116.3 | P13 | P13-P15 WeakPolarHBondContact O-CD 3.41Š|
| 16 | E | 58.1 | Low | 58.6 | Low | 169 Ų | 169 | 148 Ų | 148 | 79% | 0.79 | 79% | 0.788 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -114.5 | -1.1 | 179.3 | -69.6 | -141.9 | 138.3 | 0 | 0 | 115.7 | D14 R18 | D14-E16 PolarHBondContact O-N 3.07Å; E16-R18 PolarHBondContact O-N 2.92Å |
| 17 | G | 52.2 | Low | 58.5 | Low | 55 Ų | 55 | 145 Ų | 145 | 57% | 0.567 | 78% | 0.781 | S | S | * | * | S | Bend | trans | -88 | 92.9 | -174.6 | 0 | 0 | 0 | 0 | 0 | 114.6 | D14 | D14-G17 PolarHBondContact O-N 2.99Š|
| 18 | R | 60.1 | Low | 58.9 | Low | 220 Ų | 220 | 148.3 Ų | 148.3 | 83% | 0.83 | 78% | 0.784 | S | S | * | * | | | trans | 90.1 | 72.4 | 162.4 | -55.1 | 174.9 | -104.6 | -174.2 | -9.1 | 116.4 | E16 F20 | E16-R18 PolarHBondContact O-N 2.92Å; R18-F20 HydrophobicContact CB-CD2 4.19Å; R18-F20 PolarHBondContact O-N 2.87Å |
| 19 | K | 61.6 | Low | 59.1 | Low | 184 Ų | 184 | 149.2 Ų | 149.2 | 80% | 0.8 | 79% | 0.786 | S | S | * | * | | | trans | -65.9 | 75.5 | 154.6 | -63.2 | 173.9 | -173.7 | 168.7 | 0 | 109.5 | R21 | K19-R21 VanDerWaalsContact C-N 3.28Å; K19-R21 PolarHBondContact O-N 2.69Å |
| 20 | F | 64.3 | Low | 59.9 | Low | 182 Ų | 182 | 147.1 Ų | 147.1 | 80% | 0.798 | 78% | 0.78 | S | S | * | * | | | trans | -62.9 | 96.8 | 161.6 | -99 | -91.7 | 0 | 0 | 0 | 106.7 | R18 A22 | R18-F20 HydrophobicContact CB-CD2 4.19Å; R18-F20 PolarHBondContact O-N 2.87Å; F20-A22 PolarHBondContact O-N 2.99Å |
| 21 | R | 66 | Low | 60.7 | Low | 234 Ų | 234 | 143 Ų | 143 | 88% | 0.883 | 77% | 0.774 | S | S | * | * | | | trans | -66.6 | 94.8 | 166.1 | -82.6 | -178 | 166.8 | 160.3 | -3.6 | 106.4 | K19 R23 | K19-R21 VanDerWaalsContact C-N 3.28Å; K19-R21 PolarHBondContact O-N 2.69Å; R21-R23 PolarHBondContact O-N 3.11Å |
| 22 | A | 69.2 | Low | 61.5 | Low | 95 Ų | 95 | 144.3 Ų | 144.3 | 79% | 0.785 | 77% | 0.773 | S | S | * | * | | | trans | -54.6 | 103.4 | 166.3 | 0 | 0 | 0 | 0 | 0 | 107.1 | F20 R24 | F20-A22 PolarHBondContact O-N 2.99Å; A22-R24 PolarHBondContact O-N 3.3Å |
| 23 | R | 67.1 | Low | 62.4 | Low | 237 Ų | 237 | 144.4 Ų | 144.4 | 89% | 0.894 | 77% | 0.772 | S | S | * | * | | | trans | -61.7 | 127.4 | 169.9 | -77.2 | -178.8 | 142.2 | 161.9 | -5.4 | 106.3 | R21 | R21-R23 PolarHBondContact O-N 3.11Š|
| 24 | R | 71 | Confident | 63.4 | Low | 221 Ų | 221 | 144.3 Ų | 144.3 | 83% | 0.834 | 77% | 0.769 | S | S | * | * | | | trans | -57 | 129 | 172.8 | -73.2 | -179.8 | 179.8 | 157.4 | -0.7 | 107.6 | A22 T26 | A22-R24 PolarHBondContact O-N 3.3Å; R24-T26 VanDerWaalsContact C-N 3.34Å; R24-T26 PolarHBondContact O-N 2.83Å |
| 25 | P | 65.9 | Low | 64.2 | Low | 128 Ų | 128 | 143 Ų | 143 | 83% | 0.831 | 77% | 0.766 | S | S | * | * | | | trans | -65.1 | 98.4 | 173.5 | 24.5 | -29.6 | 0 | 0 | 0 | 108.1 | G27 | P25-G27 PolarHBondContact O-N 2.89Å; P25-G27 VanDerWaalsContact O-N 3.1Å |
| 26 | T | 62.2 | Low | 64.7 | Low | 142 Ų | 142 | 145.7 Ų | 145.7 | 87% | 0.871 | 77% | 0.767 | S | S | * | * | | | trans | -75.9 | 89.5 | 171.1 | 46.1 | 0 | 0 | 0 | 0 | 107.2 | R24 | R24-T26 VanDerWaalsContact C-N 3.34Å; R24-T26 PolarHBondContact O-N 2.83Å |
| 27 | G | 63.2 | Low | 65.2 | Low | 59 Ų | 59 | 142.2 Ų | 142.2 | 61% | 0.608 | 76% | 0.758 | S | S | * | * | | | trans | -160.6 | 1.9 | -173.5 | 0 | 0 | 0 | 0 | 0 | 118.7 | P25 | P25-G27 PolarHBondContact O-N 2.89Å; P25-G27 VanDerWaalsContact O-N 3.1Å |
| 28 | F | 60.4 | Low | 65.6 | Low | 185 Ų | 185 | 144.3 Ų | 144.3 | 81% | 0.811 | 76% | 0.761 | S | S | * | * | | | trans | -108.6 | 73.8 | 170.9 | -83.4 | -83.6 | 0 | 0 | 0 | 110.4 | | |
| 29 | T | 58.5 | Low | 65.9 | Low | 146 Ų | 146 | 143 Ų | 143 | 90% | 0.896 | 76% | 0.762 | S | S | * | * | | | trans | -111 | 87.8 | 162.7 | 48.4 | 0 | 0 | 0 | 0 | 108 | | |
| 30 | G | 64.5 | Low | 66.2 | Low | 52 Ų | 52 | 140.2 Ų | 140.2 | 54% | 0.536 | 75% | 0.754 | S | S | . | * | S | Bend | trans | -170.5 | 135.7 | 173.7 | 0 | 0 | 0 | 0 | 0 | 108.4 | N32 | G30-N32 VanDerWaalsContact C-N 3.31Å; G30-N32 PolarHBondContact O-N 2.92Å |
| 31 | S | 66.1 | Low | 66.1 | Low | 118 Ų | 118 | 139.9 Ų | 139.9 | 83% | 0.825 | 76% | 0.755 | S | S | * | * | | | trans | -61.7 | 99.1 | 166.2 | 52.5 | 0 | 0 | 0 | 0 | 106.6 | P33 | S31-P33 WeakPolarHBondContact O-CD 3.47Š|
| 32 | N | 67.2 | Low | 66 | Low | 119 Ų | 119 | 136.2 Ų | 136.2 | 64% | 0.636 | 75% | 0.748 | S | S | * | * | | | trans | -59.2 | 114.3 | 172.2 | -67.7 | -45.9 | 0 | 0 | 0 | 106.2 | G30 T34 | G30-N32 VanDerWaalsContact C-N 3.31Å; G30-N32 PolarHBondContact O-N 2.92Å; N32-T34 PolarHBondContact O-N 2.67Å |
| 33 | P | 65.3 | Low | 65.9 | Low | 103 Ų | 103 | 142.3 Ų | 142.3 | 67% | 0.669 | 75% | 0.751 | S | S | * | * | | | trans | -59.7 | 135.4 | 170.8 | 26.8 | -31.9 | 0 | 0 | 0 | 106.7 | S31 V35 | S31-P33 WeakPolarHBondContact O-CD 3.47Å; P33-V35 VanDerWaalsContact C-N 3.26Å; P33-V35 PolarHBondContact O-N 3.12Å |
| 34 | T | 75.9 | Confident | 65.8 | Low | 127 Ų | 127 | 135.7 Ų | 135.7 | 78% | 0.779 | 74% | 0.741 | S | S | * | * | | | trans | -59.3 | 96.2 | 171.8 | -54.8 | 0 | 0 | 0 | 0 | 107.2 | N32 E36 | N32-T34 PolarHBondContact O-N 2.67Å; T34-E36 VanDerWaalsContact C-N 3.35Å; T34-E36 HydrophobicContact CG2-CG 4.42Å; T34-E36 PolarHBondContact O-N 2.85Å |
| 35 | V | 71.9 | Confident | 65.7 | Low | 108 Ų | 108 | 130.6 Ų | 130.6 | 66% | 0.655 | 74% | 0.736 | S | S | * | * | | | trans | -75 | 100 | 171.6 | -172.5 | 0 | 0 | 0 | 0 | 104.7 | P33 V37 | P33-V35 VanDerWaalsContact C-N 3.26Å; P33-V35 PolarHBondContact O-N 3.12Å; V35-V37 HydrophobicContact CB-CG2 4.14Å; V35-V37 HydrophobicContact CG1-CG2 3.5Å; V35-V37 VanDerWaalsContact CG1-CG2 3.5Å; V35-V37 PolarHBondContact O-N 3.03Å |
| 36 | E | 68.6 | Low | 65.9 | Low | 175 Ų | 175 | 129.5 Ų | 129.5 | 82% | 0.818 | 72% | 0.723 | S | S | * | * | | | trans | -66.7 | 79.8 | 163.2 | -69.4 | -173.8 | -178.7 | 0 | 0 | 107.2 | T34 P38 | T34-E36 VanDerWaalsContact C-N 3.35Å; T34-E36 HydrophobicContact CG2-CG 4.42Å; T34-E36 PolarHBondContact O-N 2.85Å; E36-P38 VanDerWaalsContact O-CD 3.28Å; E36-P38 WeakPolarHBondContact O-CD 3.28Å |
| 37 | V | 68 | Low | 66.2 | Low | 97 Ų | 97 | 131.1 Ų | 131.1 | 59% | 0.588 | 72% | 0.72 | S | S | * | * | | | trans | -68.9 | 116.3 | 168.6 | -175.3 | 0 | 0 | 0 | 0 | 104.8 | V35 F39 | V35-V37 HydrophobicContact CB-CG2 4.14Å; V35-V37 HydrophobicContact CG1-CG2 3.5Å; V35-V37 VanDerWaalsContact CG1-CG2 3.5Å; V35-V37 PolarHBondContact O-N 3.03Å; V37-F39 PolarHBondContact O-N 2.8Å; V37-F39 VanDerWaalsContact O-N 3.12Å |
| 38 | P | 61.7 | Low | 66.6 | Low | 99 Ų | 99 | 136.1 Ų | 136.1 | 64% | 0.643 | 73% | 0.733 | S | S | * | * | | | trans | -55.6 | 127.7 | 172.5 | 23.2 | -31 | 0 | 0 | 0 | 106.5 | E36 I40 | E36-P38 VanDerWaalsContact O-CD 3.28Å; E36-P38 WeakPolarHBondContact O-CD 3.28Å; P38-I40 WeakPolarHBondContact O-CG1 3.47Å; P38-I40 PolarHBondContact O-N 3.04Å |
| 39 | F | 64.8 | Low | 67.1 | Low | 193 Ų | 193 | 133.1 Ų | 133.1 | 85% | 0.846 | 72% | 0.721 | S | S | * | * | | | trans | -61.2 | 88.7 | 170.8 | -75.1 | -86.8 | 0 | 0 | 0 | 106.9 | V37 H41 | V37-F39 PolarHBondContact O-N 2.8Å; V37-F39 VanDerWaalsContact O-N 3.12Å; F39-H41 VanDerWaalsContact C-N 3.32Å; F39-H41 PolarHBondContact O-N 3.05Å |
| 40 | I | 69.2 | Low | 67.7 | Low | 124 Ų | 124 | 130.3 Ų | 130.3 | 64% | 0.636 | 71% | 0.706 | S | S | * | * | | | trans | -63.4 | 109.5 | 162 | -38.7 | 177.4 | 0 | 0 | 0 | 101.7 | P38 E42 | P38-I40 WeakPolarHBondContact O-CG1 3.47Å; P38-I40 PolarHBondContact O-N 3.04Å; I40-E42 HydrophobicContact CB-CG 4.27Å; I40-E42 HydrophobicContact CG2-CG 4.12Å; I40-E42 PolarHBondContact O-N 2.95Å |
| 41 | H | 61.1 | Low | 68.1 | Low | 176 Ų | 176 | 134.4 Ų | 134.4 | 82% | 0.815 | 71% | 0.714 | S | S | * | * | | | trans | -66.1 | 68.3 | 164.5 | -60.7 | 101 | 0 | 0 | 0 | 106.3 | F39 R43 | F39-H41 VanDerWaalsContact C-N 3.32Å; F39-H41 PolarHBondContact O-N 3.05Å; H41-R43 VanDerWaalsContact C-N 3.27Å; H41-R43 PolarHBondContact O-N 3.04Å |
| 42 | E | 64.4 | Low | 68.5 | Low | 156 Ų | 156 | 136.1 Ų | 136.1 | 73% | 0.729 | 71% | 0.709 | S | S | * | * | | | trans | -54.8 | 109.3 | 155.1 | -66.1 | -161 | 179.2 | 0 | 0 | 103 | I40 S44 | I40-E42 HydrophobicContact CB-CG 4.27Å; I40-E42 HydrophobicContact CG2-CG 4.12Å; I40-E42 PolarHBondContact O-N 2.95Å; E42-S44 PolarHBondContact O-N 3.1Å |
| 43 | R | 66.7 | Low | 68.8 | Low | 223 Ų | 223 | 141 Ų | 141 | 84% | 0.842 | 72% | 0.718 | S | S | * | * | P | Polyproline II helix | trans | -47.8 | 116.2 | 173.1 | -76.8 | -178.6 | 174.5 | -173.3 | -1.9 | 104.6 | H41 | H41-R43 VanDerWaalsContact C-N 3.27Å; H41-R43 PolarHBondContact O-N 3.04Å |
| 44 | S | 66.4 | Low | 69.4 | Low | 98 Ų | 98 | 146.9 Ų | 146.9 | 69% | 0.685 | 73% | 0.727 | S | S | * | * | P | Polyproline II helix | trans | -46.4 | 130.4 | 171.1 | 30.4 | 0 | 0 | 0 | 0 | 106.2 | E42 I46 | E42-S44 PolarHBondContact O-N 3.1Å; S44-I46 PolarHBondContact O-N 3.32Å |
| 45 | P | 67.2 | Low | 69.5 | Low | 115 Ų | 115 | 148.6 Ų | 148.6 | 75% | 0.747 | 73% | 0.726 | S | S | * | * | P | Polyproline II helix | trans | -51.4 | 123 | -178.4 | 20.6 | -31.4 | 0 | 0 | 0 | 106.9 | E47 | P45-E47 PolarHBondContact O-N 3.47Å; P45-E47 VanDerWaalsContact O-N 3.07Å |
| 46 | I | 71.7 | Confident | 69.9 | Low | 105 Ų | 105 | 148.6 Ų | 148.6 | 54% | 0.538 | 72% | 0.722 | S | S | . | * | P | Polyproline II helix | trans | -58.9 | 120.9 | -177.6 | -61.7 | 169.7 | 0 | 0 | 0 | 105.3 | S44 N48 E49 | S44-I46 PolarHBondContact O-N 3.32Å; I46-N48 PolarHBondContact O-N 2.76Å; I46-E49 HydrophobicContact CB-CB 4.22Å; I46-E49 PolarHBondContact O-N 3.06Å |
| 47 | E | 67.6 | Low | 70.2 | Confident | 175 Ų | 175 | 145.8 Ų | 145.8 | 82% | 0.818 | 72% | 0.716 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -52.3 | 116.2 | 173.4 | -71.9 | -177.2 | 168.4 | 0 | 0 | 106.7 | P45 | P45-E47 PolarHBondContact O-N 3.47Å; P45-E47 VanDerWaalsContact O-N 3.07Å |
| 48 | N | 72 | Confident | 70.6 | Confident | 164 Ų | 164 | 150.1 Ų | 150.1 | 88% | 0.877 | 72% | 0.724 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 92.6 | 5.6 | -176.1 | -44.2 | -55.2 | 0 | 0 | 0 | 118.5 | I46 P50 | I46-N48 PolarHBondContact O-N 2.76Å; N48-P50 WeakPolarHBondContact O-CD 3.37Å |
| 49 | E | 71.5 | Confident | 71.4 | Confident | 122 Ų | 122 | 154.6 Ų | 154.6 | 57% | 0.57 | 73% | 0.733 | S | S | * | * | | | trans | -78.2 | 121.2 | 166.4 | -166.5 | 169.4 | -172.4 | 0 | 0 | 109.9 | I46 I51 | I46-E49 HydrophobicContact CB-CB 4.22Å; I46-E49 PolarHBondContact O-N 3.06Å; E49-I51 PolarHBondContact O-N 2.87Å; E49-I51 VanDerWaalsContact O-N 3.07Å |
| 50 | P | 70.6 | Confident | 72 | Confident | 87 Ų | 87 | 154.9 Ų | 154.9 | 57% | 0.565 | 73% | 0.73 | S | S | * | * | | | trans | -62.4 | 117.9 | 178.7 | 21.8 | -29.4 | 0 | 0 | 0 | 109.5 | N48 H52 | N48-P50 WeakPolarHBondContact O-CD 3.37Å; P50-H52 VanDerWaalsContact C-N 3.32Å; P50-H52 PolarHBondContact O-N 3.13Å; P50-H52 PolarHBondContact O-ND1 2.9Å; P50-H52 VanDerWaalsContact O-ND1 3.12Å |
| 51 | I | 73.2 | Confident | 72.3 | Confident | 138 Ų | 138 | 154.2 Ų | 154.2 | 71% | 0.708 | 73% | 0.734 | S | S | * | * | | | trans | -65.3 | 96.3 | 171.7 | -58.5 | 171.4 | 0 | 0 | 0 | 107 | E49 R53 | E49-I51 PolarHBondContact O-N 2.87Å; E49-I51 VanDerWaalsContact O-N 3.07Å; I51-R53 HydrophobicContact CG2-CG 4.07Å; I51-R53 PolarHBondContact O-N 2.82Å |
| 52 | H | 73.6 | Confident | 73.1 | Confident | 155 Ų | 155 | 154.8 Ų | 154.8 | 72% | 0.718 | 74% | 0.736 | S | S | * | * | | | trans | -69 | 86.2 | 171.6 | -64.8 | 97.9 | 0 | 0 | 0 | 108.4 | P50 R54 | P50-H52 VanDerWaalsContact C-N 3.32Å; P50-H52 PolarHBondContact O-N 3.13Å; P50-H52 PolarHBondContact O-ND1 2.9Å; P50-H52 VanDerWaalsContact O-ND1 3.12Å; H52-R54 PolarHBondContact O-N 2.88Å |
| 53 | R | 73.1 | Confident | 73.4 | Confident | 221 Ų | 221 | 155.6 Ų | 155.6 | 83% | 0.834 | 74% | 0.738 | S | S | * | * | | | trans | -63.8 | 100.9 | 170.1 | -70.3 | -175.6 | 177.4 | 162.5 | -0.3 | 107.7 | I51 H55 | I51-R53 HydrophobicContact CG2-CG 4.07Å; I51-R53 PolarHBondContact O-N 2.82Å; R53-H55 PolarHBondContact O-N 3.21Å |
| 54 | R | 78.2 | Confident | 73.6 | Confident | 227 Ų | 227 | 149.8 Ų | 149.8 | 86% | 0.857 | 73% | 0.731 | S | S | * | * | | | trans | -65.6 | 104.1 | 167.2 | -75 | -178 | 157.9 | -177.3 | -5.8 | 107.4 | H52 N56 | H52-R54 PolarHBondContact O-N 2.88Å; R54-N56 PolarHBondContact O-N 2.9Å |
| 55 | H | 78.4 | Confident | 73.7 | Confident | 162 Ų | 162 | 150.5 Ų | 150.5 | 75% | 0.75 | 73% | 0.733 | S | S | * | * | | | trans | -73.4 | 94.1 | 170.4 | -174.8 | -78.5 | 0 | 0 | 0 | 107.7 | R53 V57 | R53-H55 PolarHBondContact O-N 3.21Å; H55-V57 WeakPolarHBondContact ND1-CG2 3.17Å; H55-V57 PolarHBondContact O-N 3.3Å |
| 56 | N | 79.3 | Confident | 73.8 | Confident | 109 Ų | 109 | 152.6 Ų | 152.6 | 58% | 0.583 | 74% | 0.738 | S | S | * | * | | | trans | -66.7 | 101.3 | 172.2 | -69.8 | -7.7 | 0 | 0 | 0 | 107.8 | R54 Y58 | R54-N56 PolarHBondContact O-N 2.9Å; N56-Y58 HydrophobicContact CB-CE2 4.34Å; N56-Y58 PolarHBondContact O-N 3.1Å; N56-Y58 VanDerWaalsContact O-N 3.1Å |
| 57 | V | 76.2 | Confident | 73.5 | Confident | 115 Ų | 115 | 156.4 Ų | 156.4 | 70% | 0.697 | 75% | 0.754 | S | S | * | * | | | trans | -73.6 | 99.7 | 168 | -177.3 | 0 | 0 | 0 | 0 | 106.2 | H55 K59 | H55-V57 WeakPolarHBondContact ND1-CG2 3.17Å; H55-V57 PolarHBondContact O-N 3.3Å; V57-K59 PolarHBondContact O-N 3.35Å; V57-K59 VanDerWaalsContact O-N 3.13Å |
| 58 | Y | 76.4 | Confident | 73.5 | Confident | 189 Ų | 189 | 156.4 Ų | 156.4 | 74% | 0.741 | 75% | 0.754 | S | S | * | * | | | trans | -64.6 | 111.7 | 171.2 | -73.7 | -84.4 | 0 | 0 | 0 | 108.5 | N56 | N56-Y58 HydrophobicContact CB-CE2 4.34Å; N56-Y58 PolarHBondContact O-N 3.1Å; N56-Y58 VanDerWaalsContact O-N 3.1Å |
| 59 | K | 78.2 | Confident | 72.9 | Confident | 193 Ų | 193 | 154.4 Ų | 154.4 | 84% | 0.839 | 75% | 0.75 | S | S | * | * | | | trans | -85.2 | 109.4 | 166.7 | -131.8 | -176.9 | -176.1 | -162.7 | 0 | 106.8 | V57 | V57-K59 PolarHBondContact O-N 3.35Å; V57-K59 VanDerWaalsContact O-N 3.13Å |
| 60 | Y | 76.9 | Confident | 72.5 | Confident | 199 Ų | 199 | 153.4 Ų | 153.4 | 78% | 0.78 | 76% | 0.757 | S | S | * | * | | | trans | -61.1 | 134.5 | 170.5 | -68.9 | -81.3 | 0 | 0 | 0 | 108.6 | E62 | Y60-E62 PolarHBondContact O-N 2.86Š|
| 61 | P | 76.9 | Confident | 71.7 | Confident | 110 Ų | 110 | 158 Ų | 158 | 71% | 0.714 | 77% | 0.77 | S | S | * | * | | | trans | -60.9 | 129.9 | 168.3 | 24.1 | -29.5 | 0 | 0 | 0 | 108.6 | K63 | P61-K63 PolarHBondContact O-N 3.14Å; P61-K63 VanDerWaalsContact O-N 3.14Å |
| 62 | E | 76.8 | Confident | 71.1 | Confident | 187 Ų | 187 | 157.3 Ų | 157.3 | 87% | 0.874 | 77% | 0.772 | S | S | * | * | S | Bend | trans | -64.9 | -16.8 | -174.2 | -68.7 | -178.6 | 178.9 | 0 | 0 | 113.7 | Y60 | Y60-E62 PolarHBondContact O-N 2.86Š|
| 63 | K | 70.5 | Confident | 70 | Confident | 174 Ų | 174 | 155.7 Ų | 155.7 | 76% | 0.757 | 77% | 0.773 | S | S | * | * | S | Bend | trans | -135.9 | 129 | -178.7 | -60.3 | -176.5 | -177.8 | -176 | 0 | 109.3 | P61 | P61-K63 PolarHBondContact O-N 3.14Å; P61-K63 VanDerWaalsContact O-N 3.14Å |
| 64 | S | 71.2 | Confident | 69 | Low | 100 Ų | 100 | 149.7 Ų | 149.7 | 70% | 0.699 | 77% | 0.771 | S | S | * | * | | | trans | -59 | 136.3 | 160.3 | 45.6 | 0 | 0 | 0 | 0 | 108.2 | D66 | S64-D66 PolarHBondContact O-N 2.89Š|
| 65 | P | 67.7 | Low | 67.8 | Low | 113 Ų | 113 | 143.6 Ų | 143.6 | 73% | 0.734 | 77% | 0.769 | S | S | * | * | | | trans | -57.3 | 130.2 | 165.8 | 25.2 | -30.1 | 0 | 0 | 0 | 107.4 | E67 | P65-E67 VanDerWaalsContact C-N 3.32Å; P65-E67 PolarHBondContact O-N 3.26Å |
| 66 | D | 69.1 | Low | 66.4 | Low | 159 Ų | 159 | 145.9 Ų | 145.9 | 85% | 0.85 | 78% | 0.777 | S | S | * | * | | | trans | -58.4 | 99.3 | 167.7 | -83.6 | -39.5 | 0 | 0 | 0 | 107 | S64 E68 | S64-D66 PolarHBondContact O-N 2.89Å; D66-E68 PolarHBondContact O-N 3.26Å |
| 67 | E | 66.1 | Low | 65 | Low | 186 Ų | 186 | 143.7 Ų | 143.7 | 87% | 0.869 | 78% | 0.78 | S | S | * | * | | | trans | -77.1 | 102.6 | 168.2 | -106.6 | -175.5 | 165.2 | 0 | 0 | 107.1 | P65 | P65-E67 VanDerWaalsContact C-N 3.32Å; P65-E67 PolarHBondContact O-N 3.26Å |
| 68 | E | 68.5 | Low | 63.9 | Low | 174 Ų | 174 | 145.9 Ų | 145.9 | 81% | 0.813 | 79% | 0.788 | S | S | * | * | | | trans | -58.2 | 141.2 | 167 | -69.7 | -168.6 | 157.6 | 0 | 0 | 110 | D66 S70 | D66-E68 PolarHBondContact O-N 3.26Å; E68-S70 PolarHBondContact O-N 2.96Å |
| 69 | P | 59.1 | Low | 62.9 | Low | 122 Ų | 122 | 146.7 Ų | 146.7 | 79% | 0.792 | 80% | 0.795 | S | S | * | * | | | trans | -64.7 | 110.2 | 177 | 26.6 | -32.6 | 0 | 0 | 0 | 109.2 | E71 | P69-E71 PolarHBondContact O-N 3Š|
| 70 | S | 62.2 | Low | 61.8 | Low | 102 Ų | 102 | 146.2 Ų | 146.2 | 71% | 0.713 | 80% | 0.796 | S | S | * | * | | | trans | -65.7 | 102.2 | 172.1 | 61.1 | 0 | 0 | 0 | 0 | 109.2 | E68 V72 | E68-S70 PolarHBondContact O-N 2.96Å; S70-V72 PolarHBondContact O-N 2.85Å |
| 71 | E | 54.5 | Low | 60.5 | Low | 183 Ų | 183 | 145.9 Ų | 145.9 | 86% | 0.855 | 80% | 0.802 | S | S | * | * | | | trans | -64.5 | 82 | 163.2 | -71.9 | -174.2 | 166.3 | 0 | 0 | 108.9 | P69 T73 | P69-E71 PolarHBondContact O-N 3Å; E71-T73 VanDerWaalsContact C-N 3.29Å; E71-T73 PolarHBondContact O-N 3.01Å |
| 72 | V | 60.2 | Low | 59.2 | Low | 124 Ų | 124 | 147 Ų | 147 | 75% | 0.752 | 81% | 0.806 | S | S | * | * | | | trans | -77.4 | 91.5 | 167.2 | -176.1 | 0 | 0 | 0 | 0 | 106.6 | S70 A74 | S70-V72 PolarHBondContact O-N 2.85Å; V72-A74 PolarHBondContact O-N 2.95Å; V72-A74 VanDerWaalsContact O-N 3.08Å |
| 73 | T | 50.2 | Low | 57.8 | Low | 120 Ų | 120 | 143.2 Ų | 143.2 | 74% | 0.736 | 80% | 0.801 | S | S | * | * | | | trans | -48.1 | 114.1 | 167.5 | 49 | 0 | 0 | 0 | 0 | 109.5 | E71 A75 | E71-T73 VanDerWaalsContact C-N 3.29Å; E71-T73 PolarHBondContact O-N 3.01Å; T73-A75 PolarHBondContact O-N 3.08Å |
| 74 | A | 52.5 | Low | 57 | Low | 95 Ų | 95 | 140.9 Ų | 140.9 | 79% | 0.785 | 80% | 0.804 | S | S | * | * | | | trans | -60.1 | 102.2 | 168.9 | 0 | 0 | 0 | 0 | 0 | 108.7 | V72 K76 | V72-A74 PolarHBondContact O-N 2.95Å; V72-A74 VanDerWaalsContact O-N 3.08Å; A74-K76 PolarHBondContact O-N 3.03Å |
| 75 | A | 52.4 | Low | 56.1 | Low | 99 Ų | 99 | 139 Ų | 139 | 82% | 0.818 | 80% | 0.799 | S | S | * | * | | | trans | -62.5 | 109.3 | 169.4 | 0 | 0 | 0 | 0 | 0 | 108 | T73 G77 | T73-A75 PolarHBondContact O-N 3.08Å; A75-G77 PolarHBondContact O-N 3.22Å |
| 76 | K | 49.7 | Very low | 55.1 | Low | 211 Ų | 211 | 138.9 Ų | 138.9 | 92% | 0.917 | 80% | 0.802 | S | S | * | * | | | trans | -54.1 | 115.9 | 168.1 | -65.9 | 175.7 | 171.3 | 177.6 | 0 | 108.5 | A74 | A74-K76 PolarHBondContact O-N 3.03Š|
| 77 | G | 50.2 | Low | 54.3 | Low | 63 Ų | 63 | 138.8 Ų | 138.8 | 65% | 0.649 | 80% | 0.801 | S | S | * | * | | | trans | -140.8 | 92.1 | 169 | 0 | 0 | 0 | 0 | 0 | 108.4 | A75 | A75-G77 PolarHBondContact O-N 3.22Š|
| 78 | D | 52.7 | Low | 54 | Low | 161 Ų | 161 | 135.9 Ų | 135.9 | 86% | 0.861 | 80% | 0.798 | S | S | * | * | | | trans | 52.7 | 78.5 | 152.9 | -50.2 | -26.4 | 0 | 0 | 0 | 117.3 | E80 | D78-E80 PolarHBondContact O-N 3.23Š|
| 79 | K | 55.2 | Low | 53.3 | Low | 205 Ų | 205 | 136.8 Ų | 136.8 | 89% | 0.891 | 80% | 0.8 | S | S | * | * | | | trans | -68.9 | 105.4 | 151.4 | -89.3 | -180 | 174.7 | 175.7 | 0 | 107.7 | E81 | K79-E81 PolarHBondContact O-N 3.23Š|
| 80 | E | 54.9 | Low | 52.8 | Low | 184 Ų | 184 | 139 Ų | 139 | 86% | 0.86 | 80% | 0.804 | S | S | * | * | | | trans | -51.9 | 122.3 | 158.6 | -73.5 | -175.8 | 152.1 | 0 | 0 | 108.9 | D78 T82 | D78-E80 PolarHBondContact O-N 3.23Å; E80-T82 PolarHBondContact O-N 2.99Å |
| 81 | E | 49.9 | Very low | 52 | Low | 192 Ų | 192 | 142.7 Ų | 142.7 | 90% | 0.897 | 84% | 0.841 | S | S | * | * | | | trans | -68.2 | 92.4 | -179.9 | -64.2 | -178.3 | 160.8 | 0 | 0 | 109.8 | K79 S83 | K79-E81 PolarHBondContact O-N 3.23Å; E81-S83 PolarHBondContact O-N 3.09Å; E81-S83 VanDerWaalsContact O-N 3.09Å |
| 82 | T | 48.8 | Very low | 51.9 | Low | 132 Ų | 132 | 140.7 Ų | 140.7 | 81% | 0.81 | 84% | 0.84 | S | S | * | * | | | trans | -66.2 | 105.4 | 154.5 | 37 | 0 | 0 | 0 | 0 | 107.4 | E80 P84 | E80-T82 PolarHBondContact O-N 2.99Å; T82-P84 VanDerWaalsContact O-CD 3.23Å; T82-P84 WeakPolarHBondContact O-CD 3.23Å |
| 83 | S | 49.1 | Very low | 51.4 | Low | 109 Ų | 109 | 141.6 Ų | 141.6 | 76% | 0.762 | 85% | 0.845 | S | S | * | * | | | trans | -59.1 | 117.3 | 169.6 | 62 | 0 | 0 | 0 | 0 | 108.9 | E81 G85 | E81-S83 PolarHBondContact O-N 3.09Å; E81-S83 VanDerWaalsContact O-N 3.09Å; S83-G85 PolarHBondContact O-N 3.44Å; S83-G85 VanDerWaalsContact O-N 3.16Å |
| 84 | P | 53.4 | Low | 51.5 | Low | 125 Ų | 125 | 142.8 Ų | 142.8 | 81% | 0.812 | 85% | 0.851 | S | S | * | * | | | trans | -75.5 | 109.7 | 167.2 | 29.4 | -26.7 | 0 | 0 | 0 | 106.3 | T82 S86 | T82-P84 VanDerWaalsContact O-CD 3.23Å; T82-P84 WeakPolarHBondContact O-CD 3.23Å; P84-S86 PolarHBondContact O-N 3.16Å |
| 85 | G | 50.9 | Low | 51.4 | Low | 59 Ų | 59 | 145.6 Ų | 145.6 | 61% | 0.608 | 86% | 0.855 | S | S | * | * | | | trans | -46.3 | 137.8 | 168.4 | 0 | 0 | 0 | 0 | 0 | 110.9 | S83 N87 | S83-G85 PolarHBondContact O-N 3.44Å; S83-G85 VanDerWaalsContact O-N 3.16Å; G85-N87 PolarHBondContact O-N 2.99Å |
| 86 | S | 47.3 | Very low | 51.4 | Low | 112 Ų | 112 | 148.5 Ų | 148.5 | 78% | 0.783 | 86% | 0.857 | S | S | * | * | | | trans | -38.1 | 115.3 | 173.1 | 54.9 | 0 | 0 | 0 | 0 | 112.5 | P84 P88 | P84-S86 PolarHBondContact O-N 3.16Å; S86-P88 WeakPolarHBondContact O-CD 3.37Å |
| 87 | N | 53.5 | Low | 51.5 | Low | 156 Ų | 156 | 144.3 Ų | 144.3 | 83% | 0.834 | 85% | 0.853 | S | S | * | * | | | trans | -97.3 | 105.4 | 160.7 | -84.6 | -24.3 | 0 | 0 | 0 | 108 | G85 F89 | G85-N87 PolarHBondContact O-N 2.99Å; N87-F89 PolarHBondContact O-N 3.18Å |
| 88 | P | 59.6 | Low | 51.6 | Low | 125 Ų | 125 | 150.1 Ų | 150.1 | 81% | 0.812 | 87% | 0.868 | S | S | * | * | | | trans | -80.8 | 35.1 | -173.7 | 35.3 | -37.4 | 0 | 0 | 0 | 113 | S86 | S86-P88 WeakPolarHBondContact O-CD 3.37Š|
| 89 | F | 53.4 | Low | 51.5 | Low | 193 Ų | 193 | 149.3 Ų | 149.3 | 85% | 0.846 | 87% | 0.868 | S | S | * | * | | | trans | -97.3 | 14.2 | -175.9 | -148.2 | -98.1 | 0 | 0 | 0 | 114.6 | N87 | N87-F89 PolarHBondContact O-N 3.18Š|
| 90 | L | 48.5 | Very low | 51.2 | Low | 170 Ų | 170 | 144.7 Ų | 144.7 | 89% | 0.89 | 87% | 0.866 | S | S | * | * | | | trans | -129.6 | 99 | 174 | -74 | 168.9 | 0 | 0 | 0 | 110.5 | | |
| 91 | A | 44.8 | Very low | 50.8 | Low | 179 Ų | 179 | 141.1 Ų | 141.1 | 100% | 1.479 | 87% | 0.867 | S | S | * | * | | | trans | 72.1 | 0 | 152.8 | 0 | 0 | 0 | 0 | 0 | 118.2 | | |