| 1 | M | 62.5 | Low | 59 | Low | 215 Ų | 215 | 136.1 Ų | 136.1 | 100% | 1.059 | 80% | 0.803 | S | S | * | * | | | | 0 | 94.1 | 0 | -58.2 | -153 | 107.8 | 0 | 0 | 106.7 | | |
| 2 | H | 59 | Low | 59 | Low | 164 Ų | 164 | 136.5 Ų | 136.5 | 76% | 0.759 | 80% | 0.799 | S | S | * | * | | | | 86 | 123.6 | 99.5 | -64.9 | -54 | 0 | 0 | 0 | 113.8 | | |
| 3 | S | 52.6 | Low | 59.1 | Low | 118 Ų | 118 | 134.9 Ų | 134.9 | 83% | 0.825 | 79% | 0.785 | S | S | * | * | | | trans | 90 | 101 | 146.4 | -55.5 | 0 | 0 | 0 | 0 | 118.9 | | |
| 4 | S | 66.2 | Low | 59.4 | Low | 120 Ų | 120 | 133.6 Ų | 133.6 | 84% | 0.839 | 77% | 0.774 | S | S | * | * | | | trans | -52 | 148.2 | 157.8 | -13.9 | 0 | 0 | 0 | 0 | 113.9 | | |
| 5 | K | 58.6 | Low | 59.8 | Low | 199 Ų | 199 | 135.4 Ų | 135.4 | 87% | 0.865 | 77% | 0.772 | S | S | * | * | | | trans | -144.3 | 112.2 | 150.7 | -107.3 | 175.7 | 167.5 | -175.5 | 0 | 104.8 | | |
| 6 | G | 60.3 | Low | 60.1 | Low | 69 Ų | 69 | 132.4 Ų | 132.4 | 71% | 0.711 | 76% | 0.762 | S | S | * | * | | | cis | 85.2 | 62.3 | 25.4 | 0 | 0 | 0 | 0 | 0 | 109.7 | | |
| 7 | E | 57.7 | Low | 60.2 | Low | 181 Ų | 181 | 134.6 Ų | 134.6 | 85% | 0.846 | 76% | 0.764 | S | S | * | * | | | trans | -131.7 | 84.3 | 163 | -68.4 | -176.2 | 95.8 | 0 | 0 | 105.4 | | |
| 8 | A | 58.4 | Low | 60.4 | Low | 97 Ų | 97 | 132.7 Ų | 132.7 | 80% | 0.802 | 76% | 0.76 | S | S | * | * | | | | 81 | 88.1 | 94.4 | 0 | 0 | 0 | 0 | 0 | 109.7 | V10 | A8-V10 PolarHBondContact O-N 3.42Š|
| 9 | S | 57.8 | Low | 60.8 | Low | 104 Ų | 104 | 130.9 Ų | 130.9 | 73% | 0.727 | 76% | 0.757 | S | S | * | * | | | trans | -17.9 | 123.7 | 162.5 | -163.2 | 0 | 0 | 0 | 0 | 112.9 | T11 | S9-T11 VanDerWaalsContact C-N 3.25Å; S9-T11 PolarHBondContact O-N 3.15Å |
| 10 | V | 56.8 | Low | 61.2 | Low | 134 Ų | 134 | 130.3 Ų | 130.3 | 81% | 0.812 | 76% | 0.755 | S | S | * | * | | | trans | -58.1 | 100.9 | 154.2 | 177.2 | 0 | 0 | 0 | 0 | 105.1 | A8 N12 | A8-V10 PolarHBondContact O-N 3.42Å; V10-N12 VanDerWaalsContact C-N 3.26Å; V10-N12 PolarHBondContact O-N 3.28Å |
| 11 | T | 59.1 | Low | 61.5 | Low | 96 Ų | 96 | 129.2 Ų | 129.2 | 59% | 0.589 | 76% | 0.755 | S | S | * | * | | | trans | -67.2 | 101.2 | 162.5 | 50.2 | 0 | 0 | 0 | 0 | 104 | S9 D13 | S9-T11 VanDerWaalsContact C-N 3.25Å; S9-T11 PolarHBondContact O-N 3.15Å; T11-D13 PolarHBondContact O-N 3.48Å; T11-D13 PolarHBondContact OG1-OD2 3.31Å; T11-D13 VanDerWaalsContact OG1-OD2 3.12Å |
| 12 | N | 58.6 | Low | 61.8 | Low | 141 Ų | 141 | 124.2 Ų | 124.2 | 75% | 0.754 | 74% | 0.737 | S | S | * | * | | | trans | -66.1 | 92.4 | 162.4 | -173 | 14.6 | 0 | 0 | 0 | 104.7 | V10 N14 | V10-N12 VanDerWaalsContact C-N 3.26Å; V10-N12 PolarHBondContact O-N 3.28Å; N12-N14 PolarHBondContact O-N 3.38Å |
| 13 | D | 60.8 | Low | 62.2 | Low | 116 Ų | 116 | 122.2 Ų | 122.2 | 62% | 0.62 | 74% | 0.738 | S | S | * | * | | | trans | -66.6 | 66.9 | 168.1 | -73.7 | -77 | 0 | 0 | 0 | 108 | T11 Q15 | T11-D13 PolarHBondContact O-N 3.48Å; T11-D13 PolarHBondContact OG1-OD2 3.31Å; T11-D13 VanDerWaalsContact OG1-OD2 3.12Å; D13-Q15 HydrophobicContact CB-CG 4.43Å; D13-Q15 PolarHBondContact O-N 3.13Å |
| 14 | N | 62.9 | Low | 62.8 | Low | 116 Ų | 116 | 121.9 Ų | 121.9 | 62% | 0.62 | 74% | 0.736 | S | S | * | * | | | trans | -75.2 | 72.3 | 160.1 | -173.9 | 33.2 | 0 | 0 | 0 | 106.4 | N12 S16 | N12-N14 PolarHBondContact O-N 3.38Å; N14-S16 PolarHBondContact ND2-OG 3.24Å; N14-S16 PolarHBondContact O-N 2.87Å; N14-S16 PolarHBondContact OD1-OG 2.9Å; N14-S16 VanDerWaalsContact OD1-OG 3.13Å |
| 15 | Q | 65.4 | Low | 62.6 | Low | 161 Ų | 161 | 119.7 Ų | 119.7 | 75% | 0.752 | 73% | 0.725 | S | S | * | * | | | trans | -69.1 | 73.8 | 163.4 | -60.9 | -163.9 | -66.7 | 0 | 0 | 106.9 | D13 E17 | D13-Q15 HydrophobicContact CB-CG 4.43Å; D13-Q15 PolarHBondContact O-N 3.13Å; Q15-E17 PolarHBondContact O-N 2.92Å |
| 16 | S | 64.9 | Low | 62.7 | Low | 87 Ų | 87 | 115 Ų | 115 | 61% | 0.608 | 72% | 0.717 | S | S | * | * | | | trans | -69.1 | 88.4 | 160.7 | -73.9 | 0 | 0 | 0 | 0 | 106.1 | N14 S18 | N14-S16 PolarHBondContact ND2-OG 3.24Å; N14-S16 PolarHBondContact O-N 2.87Å; N14-S16 PolarHBondContact OD1-OG 2.9Å; N14-S16 VanDerWaalsContact OD1-OG 3.13Å; S16-S18 PolarHBondContact O-N 3.47Å |
| 17 | E | 61.9 | Low | 62.9 | Low | 170 Ų | 170 | 120.6 Ų | 120.6 | 79% | 0.794 | 72% | 0.722 | S | S | * | * | | | trans | -62.8 | 72.8 | 166.2 | 42.4 | 173.6 | 80 | 0 | 0 | 109.3 | Q15 S19 | Q15-E17 PolarHBondContact O-N 2.92Å; E17-S19 PolarHBondContact O-N 2.86Å |
| 18 | S | 64.3 | Low | 63.5 | Low | 100 Ų | 100 | 119.7 Ų | 119.7 | 70% | 0.699 | 72% | 0.718 | S | S | * | * | | | trans | -74.6 | 78.1 | 164.3 | -171.9 | 0 | 0 | 0 | 0 | 107.6 | S16 V20 | S16-S18 PolarHBondContact O-N 3.47Å; S18-V20 VanDerWaalsContact C-N 3.26Å; S18-V20 PolarHBondContact O-N 2.89Å |
| 19 | S | 67.8 | Low | 63.7 | Low | 100 Ų | 100 | 119.8 Ų | 119.8 | 70% | 0.699 | 71% | 0.711 | S | S | * | * | | | trans | -72.7 | 88.2 | 169.1 | -66.8 | 0 | 0 | 0 | 0 | 107.6 | E17 S21 | E17-S19 PolarHBondContact O-N 2.86Å; S19-S21 VanDerWaalsContact C-N 3.28Å; S19-S21 PolarHBondContact O-N 2.78Å |
| 20 | V | 68.2 | Low | 63.7 | Low | 118 Ų | 118 | 121.6 Ų | 121.6 | 72% | 0.715 | 71% | 0.712 | S | S | * | * | | | trans | -69.9 | 93.3 | 167.1 | -178 | 0 | 0 | 0 | 0 | 106.5 | S18 T22 | S18-V20 VanDerWaalsContact C-N 3.26Å; S18-V20 PolarHBondContact O-N 2.89Å; V20-T22 PolarHBondContact O-N 2.81Å; V20-T22 VanDerWaalsContact O-N 3.11Å |
| 21 | S | 68.5 | Low | 63.8 | Low | 107 Ų | 107 | 121 Ų | 121 | 75% | 0.748 | 71% | 0.708 | S | S | * | * | | | trans | -62 | 114.2 | 167.9 | -61.1 | 0 | 0 | 0 | 0 | 107.8 | S19 | S19-S21 VanDerWaalsContact C-N 3.28Å; S19-S21 PolarHBondContact O-N 2.78Å |
| 22 | T | 68.5 | Low | 63.7 | Low | 111 Ų | 111 | 121.2 Ų | 121.2 | 68% | 0.681 | 71% | 0.713 | S | S | * | * | | | trans | -61.9 | 132.5 | 167.7 | 48.5 | 0 | 0 | 0 | 0 | 107.7 | V20 S24 | V20-T22 PolarHBondContact O-N 2.81Å; V20-T22 VanDerWaalsContact O-N 3.11Å; T22-S24 PolarHBondContact O-N 2.75Å |
| 23 | P | 67.9 | Low | 63.7 | Low | 122 Ų | 122 | 122.1 Ų | 122.1 | 79% | 0.792 | 71% | 0.712 | S | S | * | * | | | trans | -63.4 | 114.3 | 165.2 | 25.7 | -28.9 | 0 | 0 | 0 | 106.2 | A25 | P23-A25 VanDerWaalsContact C-N 3.29Å; P23-A25 PolarHBondContact O-N 3Å |
| 24 | S | 64.1 | Low | 63.3 | Low | 110 Ų | 110 | 122 Ų | 122 | 77% | 0.769 | 71% | 0.712 | S | S | * | * | | | trans | -63.2 | 99.3 | 165.6 | -76.8 | 0 | 0 | 0 | 0 | 106.5 | T22 S26 | T22-S24 PolarHBondContact O-N 2.75Å; S24-S26 PolarHBondContact O-N 3.14Å |
| 25 | A | 61.6 | Low | 63.1 | Low | 74 Ų | 74 | 120.9 Ų | 120.9 | 61% | 0.612 | 71% | 0.711 | S | S | * | * | | | trans | -71.3 | 76.4 | 166.8 | 0 | 0 | 0 | 0 | 0 | 107.4 | P23 F27 | P23-A25 VanDerWaalsContact C-N 3.29Å; P23-A25 PolarHBondContact O-N 3Å; A25-F27 HydrophobicContact CB-CD2 4.04Å; A25-F27 HydrophobicContact CB-CE2 3.75Å; A25-F27 PolarHBondContact O-N 3.02Å |
| 26 | S | 62.3 | Low | 62.5 | Low | 102 Ų | 102 | 119.5 Ų | 119.5 | 71% | 0.713 | 71% | 0.705 | S | S | * | * | | | trans | -71.6 | 88.6 | 162.1 | -171.1 | 0 | 0 | 0 | 0 | 106.1 | S24 E28 | S24-S26 PolarHBondContact O-N 3.14Å; S26-E28 PolarHBondContact O-N 3.12Å |
| 27 | F | 64.5 | Low | 62.1 | Low | 186 Ų | 186 | 120.4 Ų | 120.4 | 82% | 0.816 | 71% | 0.711 | S | S | * | * | | | trans | -70.6 | 92.5 | 158 | -70.1 | -84.6 | 0 | 0 | 0 | 105.7 | A25 | A25-F27 HydrophobicContact CB-CD2 4.04Å; A25-F27 HydrophobicContact CB-CE2 3.75Å; A25-F27 PolarHBondContact O-N 3.02Å |
| 28 | E | 69.8 | Low | 61.7 | Low | 162 Ų | 162 | 119.4 Ų | 119.4 | 76% | 0.757 | 70% | 0.704 | S | S | * | * | | | trans | -56.1 | 130.5 | 152.7 | -76 | -127 | 85.3 | 0 | 0 | 106 | S26 D30 | S26-E28 PolarHBondContact O-N 3.12Å; E28-D30 PolarHBondContact O-N 2.95Å; E28-D30 VanDerWaalsContact O-N 3.08Å |
| 29 | P | 62.8 | Low | 61.3 | Low | 99 Ų | 99 | 119.9 Ų | 119.9 | 64% | 0.643 | 70% | 0.698 | S | S | * | * | | | trans | -57.3 | 122.8 | 163.5 | 25.6 | -29.3 | 0 | 0 | 0 | 105.5 | V31 | P29-V31 PolarHBondContact O-N 3.11Š|
| 30 | D | 57.6 | Low | 60.6 | Low | 142 Ų | 142 | 120.9 Ų | 120.9 | 76% | 0.759 | 70% | 0.701 | S | S | * | * | | | trans | -58.3 | 95.7 | 163.5 | -145 | -73.5 | 0 | 0 | 0 | 104.3 | E28 C32 | E28-D30 PolarHBondContact O-N 2.95Å; E28-D30 VanDerWaalsContact O-N 3.08Å; D30-C32 PolarHBondContact O-N 2.98Å |
| 31 | V | 57.9 | Low | 59.8 | Low | 120 Ų | 120 | 121.7 Ų | 121.7 | 73% | 0.727 | 70% | 0.697 | S | S | * | * | | | trans | -69 | 82.6 | 163.6 | -179.6 | 0 | 0 | 0 | 0 | 102.2 | P29 E33 | P29-V31 PolarHBondContact O-N 3.11Å; V31-E33 PolarHBondContact O-N 2.95Å |
| 32 | C | 57.8 | Low | 58.9 | Low | 102 Ų | 102 | 123.5 Ų | 123.5 | 69% | 0.689 | 70% | 0.697 | S | S | * | * | | | trans | -55.6 | 82.5 | 152.4 | -91.1 | 0 | 0 | 0 | 0 | 104.6 | D30 N34 | D30-C32 PolarHBondContact O-N 2.98Å; C32-N34 PolarHBondContact O-N 3.05Å |
| 33 | E | 58.8 | Low | 57.8 | Low | 159 Ų | 159 | 123.5 Ų | 123.5 | 74% | 0.743 | 70% | 0.701 | S | S | * | * | | | trans | -57.9 | 90.4 | 152.7 | -169.4 | -166.8 | 121.9 | 0 | 0 | 103.2 | V31 P35 | V31-E33 PolarHBondContact O-N 2.95Å; E33-P35 WeakPolarHBondContact O-CD 3.1Å |
| 34 | N | 52.5 | Low | 56.9 | Low | 115 Ų | 115 | 126.1 Ų | 126.1 | 62% | 0.615 | 70% | 0.702 | S | S | * | * | | | trans | -71.1 | 108.5 | 166.9 | 178.8 | 63.1 | 0 | 0 | 0 | 104.4 | C32 E36 | C32-N34 PolarHBondContact O-N 3.05Å; N34-E36 WeakPolarHBondContact ND2-CB 3.3Å; N34-E36 PolarHBondContact ND2-N 3.01Å; N34-E36 PolarHBondContact O-N 2.83Å |
| 35 | P | 57.1 | Low | 56.3 | Low | 92 Ų | 92 | 126.8 Ų | 126.8 | 60% | 0.597 | 70% | 0.702 | S | S | * | * | | | trans | -79.2 | 36 | 174.8 | 38.6 | -35.4 | 0 | 0 | 0 | 109.3 | E33 S37 | E33-P35 WeakPolarHBondContact O-CD 3.1Å; P35-S37 PolarHBondContact O-N 2.93Å; P35-S37 PolarHBondContact O-OG 3.02Å |
| 36 | E | 54.1 | Low | 55.7 | Low | 132 Ų | 132 | 128.5 Ų | 128.5 | 62% | 0.617 | 71% | 0.706 | S | S | * | * | | | trans | -73.4 | 55 | 158.3 | -154 | 178.5 | 109.6 | 0 | 0 | 108.8 | N34 K38 | N34-E36 WeakPolarHBondContact ND2-CB 3.3Å; N34-E36 PolarHBondContact ND2-N 3.01Å; N34-E36 PolarHBondContact O-N 2.83Å; E36-K38 HydrophobicContact CG-CB 3.52Å; E36-K38 PolarHBondContact O-N 2.89Å |
| 37 | S | 55.7 | Low | 55.1 | Low | 106 Ų | 106 | 127.8 Ų | 127.8 | 74% | 0.741 | 71% | 0.707 | S | S | * | * | | | | -49.1 | 41.9 | 127 | 63.5 | 0 | 0 | 0 | 0 | 112.6 | P35 N39 | P35-S37 PolarHBondContact O-N 2.93Å; P35-S37 PolarHBondContact O-OG 3.02Å; S37-N39 PolarHBondContact O-N 3Å |
| 38 | K | 53.3 | Low | 54.3 | Low | 148 Ų | 148 | 125.7 Ų | 125.7 | 64% | 0.643 | 71% | 0.709 | S | S | * | * | | | trans | -70.9 | 94.7 | 147.7 | 179.4 | 173.3 | 150.6 | -177 | 0 | 102.6 | E36 T40 | E36-K38 HydrophobicContact CG-CB 3.52Å; E36-K38 PolarHBondContact O-N 2.89Å; K38-T40 PolarHBondContact O-N 2.9Å |
| 39 | N | 55.8 | Low | 53.2 | Low | 110 Ų | 110 | 122.5 Ų | 122.5 | 59% | 0.588 | 71% | 0.705 | S | S | * | * | | | | 6.1 | 85 | 127.3 | 164 | -60.2 | 0 | 0 | 0 | 108.6 | S37 E41 | S37-N39 PolarHBondContact O-N 3Å; N39-E41 WeakPolarHBondContact OD1-CB 2.96Å; N39-E41 PolarHBondContact O-N 2.92Å; N39-E41 PolarHBondContact OD1-N 3.5Å |
| 40 | T | 54.5 | Low | 52.7 | Low | 122 Ų | 122 | 125.6 Ų | 125.6 | 75% | 0.748 | 72% | 0.716 | S | S | * | * | | | trans | -76.3 | 79.7 | 139.8 | 44.5 | 0 | 0 | 0 | 0 | 100.8 | K38 L42 | K38-T40 PolarHBondContact O-N 2.9Å; T40-L42 PolarHBondContact O-N 3.11Å |
| 41 | E | 50.5 | Low | 51.9 | Low | 134 Ų | 134 | 123.3 Ų | 123.3 | 63% | 0.626 | 71% | 0.708 | S | S | * | * | | | trans | -43.7 | 96.2 | 136.8 | -179.2 | 179 | 108.3 | 0 | 0 | 102.4 | N39 C43 | N39-E41 WeakPolarHBondContact OD1-CB 2.96Å; N39-E41 PolarHBondContact O-N 2.92Å; N39-E41 PolarHBondContact OD1-N 3.5Å; E41-C43 PolarHBondContact O-N 2.77Å |
| 42 | L | 48.8 | Very low | 51.8 | Low | 146 Ų | 146 | 127.4 Ų | 127.4 | 76% | 0.764 | 72% | 0.716 | S | S | * | * | | | trans | -40.5 | 105.1 | 160.1 | -74.3 | 142.9 | 0 | 0 | 0 | 101.2 | T40 E44 | T40-L42 PolarHBondContact O-N 3.11Å; L42-E44 PolarHBondContact O-N 2.81Å |
| 43 | C | 46.9 | Very low | 51.4 | Low | 111 Ų | 111 | 127 Ų | 127 | 75% | 0.75 | 71% | 0.714 | S | S | * | * | | | trans | -47.6 | 106 | 171.4 | -76.9 | 0 | 0 | 0 | 0 | 102.5 | E41 T45 | E41-C43 PolarHBondContact O-N 2.77Å; C43-T45 PolarHBondContact O-N 2.79Å |
| 44 | E | 48.4 | Very low | 51 | Low | 176 Ų | 176 | 127 Ų | 127 | 82% | 0.822 | 72% | 0.719 | S | S | * | * | | | trans | -61.5 | 99.5 | 176.5 | -82.8 | -179.2 | 85.9 | 0 | 0 | 101.2 | L42 P46 | L42-E44 PolarHBondContact O-N 2.81Å; E44-P46 WeakPolarHBondContact O-CD 3.12Å |
| 45 | T | 52.4 | Low | 50.8 | Low | 124 Ų | 124 | 126.9 Ų | 126.9 | 76% | 0.761 | 72% | 0.723 | S | S | * | * | | | trans | -51.3 | 114 | 168 | -41.2 | 0 | 0 | 0 | 0 | 102.3 | C43 A47 | C43-T45 PolarHBondContact O-N 2.79Å; T45-A47 VanDerWaalsContact C-N 3.3Å; T45-A47 PolarHBondContact O-N 2.68Å |
| 46 | P | 47.3 | Very low | 50.8 | Low | 110 Ų | 110 | 126.9 Ų | 126.9 | 71% | 0.714 | 73% | 0.73 | S | S | * | * | | | trans | -61.5 | 112.2 | 172.9 | 11.6 | -7 | 0 | 0 | 0 | 102.9 | E44 T48 | E44-P46 WeakPolarHBondContact O-CD 3.12Å; P46-T48 PolarHBondContact O-N 2.77Å |
| 47 | A | 50 | Low | 50.4 | Low | 87 Ų | 87 | 126.6 Ų | 126.6 | 72% | 0.719 | 74% | 0.738 | S | S | * | * | | | trans | -45.6 | 119.9 | 166.7 | 0 | 0 | 0 | 0 | 0 | 104 | T45 S49 | T45-A47 VanDerWaalsContact C-N 3.3Å; T45-A47 PolarHBondContact O-N 2.68Å; A47-S49 PolarHBondContact O-N 2.73Å |
| 48 | T | 48.6 | Very low | 50.3 | Low | 142 Ų | 142 | 125.3 Ų | 125.3 | 87% | 0.871 | 74% | 0.741 | S | S | * | * | | | trans | -56.7 | 87 | -178.3 | 45.1 | 0 | 0 | 0 | 0 | 107.2 | P46 D50 | P46-T48 PolarHBondContact O-N 2.77Å; T48-D50 PolarHBondContact O-N 3.08Å |
| 49 | S | 47.1 | Very low | 50 | Low | 96 Ų | 96 | 121.4 Ų | 121.4 | 67% | 0.671 | 74% | 0.743 | S | S | * | * | | | trans | -90.1 | 103.3 | 176.5 | -168.7 | 0 | 0 | 0 | 0 | 103 | A47 T51 | A47-S49 PolarHBondContact O-N 2.73Å; S49-T51 VanDerWaalsContact C-N 3.3Å; S49-T51 PolarHBondContact O-OG1 2.87Å; S49-T51 PolarHBondContact O-N 3.04Å |
| 50 | D | 51.2 | Low | 49.9 | Very low | 164 Ų | 164 | 124.9 Ų | 124.9 | 88% | 0.877 | 76% | 0.756 | S | S | * | * | | | trans | -32 | 91.1 | 171.7 | -97.4 | -72.4 | 0 | 0 | 0 | 111.8 | T48 | T48-D50 PolarHBondContact O-N 3.08Š|
| 51 | T | 42 | Very low | 49.8 | Very low | 94 Ų | 94 | 125.1 Ų | 125.1 | 58% | 0.577 | 76% | 0.761 | S | S | * | * | | | trans | -133.2 | 83.9 | 175.4 | -44.4 | 0 | 0 | 0 | 0 | 107.2 | S49 S53 | S49-T51 VanDerWaalsContact C-N 3.3Å; S49-T51 PolarHBondContact O-OG1 2.87Å; S49-T51 PolarHBondContact O-N 3.04Å; T51-S53 VanDerWaalsContact C-N 3.34Å; T51-S53 PolarHBondContact O-N 2.87Å; T51-S53 PolarHBondContact O-OG 2.73Å |
| 52 | K | 54.6 | Low | 50.5 | Low | 206 Ų | 206 | 125.5 Ų | 125.5 | 90% | 0.896 | 77% | 0.773 | S | S | * | * | | | trans | -24.4 | 95.7 | 152.2 | 23.9 | 179.5 | 169.8 | 177 | 0 | 110.3 | | |
| 53 | S | 48.8 | Very low | 50.7 | Low | 94 Ų | 94 | 121.8 Ų | 121.8 | 66% | 0.657 | 77% | 0.769 | S | S | * | * | | | trans | -119.7 | 88.2 | 177.4 | -60.7 | 0 | 0 | 0 | 0 | 106.4 | T51 T55 | T51-S53 VanDerWaalsContact C-N 3.34Å; T51-S53 PolarHBondContact O-N 2.87Å; T51-S53 PolarHBondContact O-OG 2.73Å; S53-T55 PolarHBondContact O-N 2.94Å |
| 54 | D | 51.1 | Low | 51 | Low | 158 Ų | 158 | 125.1 Ų | 125.1 | 85% | 0.845 | 77% | 0.774 | S | S | * | * | | | trans | -67.9 | 108.2 | 162.7 | -175.1 | 19.3 | 0 | 0 | 0 | 106.9 | | |
| 55 | T | 49.6 | Very low | 51.5 | Low | 113 Ų | 113 | 123.6 Ų | 123.6 | 69% | 0.693 | 77% | 0.771 | S | S | * | * | | | trans | -148.6 | 88.3 | 170.5 | -39.9 | 0 | 0 | 0 | 0 | 108.9 | S53 T57 | S53-T55 PolarHBondContact O-N 2.94Å; T55-T57 PolarHBondContact O-N 2.88Å |
| 56 | A | 55.8 | Low | 51.5 | Low | 91 Ų | 91 | 123.4 Ų | 123.4 | 75% | 0.752 | 78% | 0.775 | S | S | * | * | | | trans | -68.5 | 105 | 162.2 | 0 | 0 | 0 | 0 | 0 | 109.2 | | |
| 57 | T | 45.9 | Very low | 52.1 | Low | 127 Ų | 127 | 126.4 Ų | 126.4 | 78% | 0.779 | 78% | 0.779 | S | S | * | * | | | trans | -156.8 | 125.5 | 154.9 | -47.9 | 0 | 0 | 0 | 0 | 109.4 | T55 | T55-T57 PolarHBondContact O-N 2.88Š|
| 58 | G | 53.3 | Low | 52.9 | Low | 79 Ų | 79 | 127.4 Ų | 127.4 | 81% | 0.814 | 78% | 0.781 | S | S | * | * | | | trans | -66.4 | 155.5 | 176.4 | 0 | 0 | 0 | 0 | 0 | 113 | | |
| 59 | G | 46.6 | Very low | 53.7 | Low | 66 Ų | 66 | 129.2 Ų | 129.2 | 68% | 0.68 | 78% | 0.779 | S | S | * | * | | | trans | -164.3 | 96.8 | 171 | 0 | 0 | 0 | 0 | 0 | 108.1 | C61 | G59-C61 PolarHBondContact O-N 3.41Š|
| 60 | E | 54.3 | Low | 54.4 | Low | 183 Ų | 183 | 132.2 Ų | 132.2 | 86% | 0.855 | 78% | 0.783 | S | S | * | * | | | trans | -65.3 | 120.3 | 168.6 | 59.9 | -146.3 | 107.2 | 0 | 0 | 109.6 | | |
| 61 | C | 52 | Low | 55.2 | Low | 127 Ų | 127 | 130.4 Ų | 130.4 | 86% | 0.858 | 78% | 0.78 | S | S | * | * | | | trans | -114.7 | 83.5 | 171.5 | -70.8 | 0 | 0 | 0 | 0 | 108.7 | G59 | G59-C61 PolarHBondContact O-N 3.41Š|
| 62 | T | 65.5 | Low | 56.6 | Low | 141 Ų | 141 | 135.1 Ų | 135.1 | 87% | 0.865 | 80% | 0.795 | S | S | * | * | | | trans | -79.9 | 107.9 | 157.9 | 46.3 | 0 | 0 | 0 | 0 | 107.3 | | |
| 63 | G | 53.7 | Low | 56.9 | Low | 68 Ų | 68 | 128.3 Ų | 128.3 | 70% | 0.701 | 78% | 0.783 | S | S | * | * | | | trans | -144.6 | 79.5 | -169.3 | 0 | 0 | 0 | 0 | 0 | 113.1 | | |
| 64 | H | 52.6 | Low | 57.5 | Low | 181 Ų | 181 | 129 Ų | 129 | 84% | 0.838 | 79% | 0.787 | S | S | * | * | | | trans | 50.9 | 117.1 | 156 | -87.2 | 77.8 | 0 | 0 | 0 | 119.3 | S66 | H64-S66 PolarHBondContact O-N 2.77Š|
| 65 | D | 58.4 | Low | 58.4 | Low | 145 Ų | 145 | 126.6 Ų | 126.6 | 78% | 0.775 | 78% | 0.783 | S | S | * | * | | | trans | -47.2 | 110.4 | 153.3 | -78.4 | -71.4 | 0 | 0 | 0 | 109.8 | H67 | D65-H67 VanDerWaalsContact C-N 3.28Å; D65-H67 PolarHBondContact O-N 3Å |
| 66 | S | 53.1 | Low | 59.2 | Low | 119 Ų | 119 | 128.3 Ų | 128.3 | 83% | 0.832 | 79% | 0.788 | S | S | * | * | | | trans | -65 | 92 | 167.5 | -69.6 | 0 | 0 | 0 | 0 | 108.2 | H64 S68 | H64-S66 PolarHBondContact O-N 2.77Å; S66-S68 VanDerWaalsContact C-N 3.26Å; S66-S68 PolarHBondContact O-N 3.18Å |
| 67 | H | 59.7 | Low | 60.1 | Low | 173 Ų | 173 | 132 Ų | 132 | 80% | 0.801 | 79% | 0.789 | S | S | * | * | | | trans | -62.6 | 96.4 | 160.6 | -78.8 | -87.7 | 0 | 0 | 0 | 107.3 | D65 Q69 | D65-H67 VanDerWaalsContact C-N 3.28Å; D65-H67 PolarHBondContact O-N 3Å; H67-Q69 PolarHBondContact O-N 2.66Å |
| 68 | S | 67.1 | Low | 61.6 | Low | 108 Ų | 108 | 136 Ų | 136 | 76% | 0.755 | 79% | 0.79 | S | S | * | * | | | trans | -52.5 | 101.9 | 167.9 | 160.4 | 0 | 0 | 0 | 0 | 108.1 | S66 E70 | S66-S68 VanDerWaalsContact C-N 3.26Å; S66-S68 PolarHBondContact O-N 3.18Å; S68-E70 PolarHBondContact O-N 2.72Å; S68-E70 VanDerWaalsContact O-N 3.11Å |
| 69 | Q | 65.4 | Low | 62.7 | Low | 181 Ų | 181 | 138.1 Ų | 138.1 | 85% | 0.846 | 79% | 0.789 | S | S | * | * | | | trans | -60.1 | 111.4 | 176.7 | -166.8 | 170.3 | -6.3 | 0 | 0 | 108 | H67 | H67-Q69 PolarHBondContact O-N 2.66Š|
| 70 | E | 61.3 | Low | 64.3 | Low | 159 Ų | 159 | 140 Ų | 140 | 74% | 0.743 | 80% | 0.798 | S | S | * | * | | | trans | -60.2 | 131.5 | 176.5 | -82.4 | -169 | 82.4 | 0 | 0 | 109.2 | S68 H72 | S68-E70 PolarHBondContact O-N 2.72Å; S68-E70 VanDerWaalsContact O-N 3.11Å; E70-H72 PolarHBondContact O-N 2.7Å |
| 71 | P | 68.4 | Low | 65.5 | Low | 125 Ų | 125 | 138.5 Ų | 138.5 | 81% | 0.812 | 79% | 0.791 | S | S | * | * | | | trans | -69.2 | 102.2 | 179.3 | 26.7 | -31.2 | 0 | 0 | 0 | 108.8 | G73 | P71-G73 VanDerWaalsContact C-N 3.31Å; P71-G73 PolarHBondContact O-N 3.28Å |
| 72 | H | 70.6 | Confident | 66.8 | Low | 193 Ų | 193 | 139 Ų | 139 | 89% | 0.894 | 79% | 0.785 | S | S | * | * | | | trans | -68.3 | 92.9 | 163.9 | -71.5 | -69.8 | 0 | 0 | 0 | 108.4 | E70 | E70-H72 PolarHBondContact O-N 2.7Š|
| 73 | G | 60.8 | Low | 67.4 | Low | 63 Ų | 63 | 139 Ų | 139 | 65% | 0.649 | 78% | 0.779 | S | S | * | * | | | trans | -133.3 | 102.6 | -173.3 | 0 | 0 | 0 | 0 | 0 | 113.6 | P71 | P71-G73 VanDerWaalsContact C-N 3.31Å; P71-G73 PolarHBondContact O-N 3.28Å |
| 74 | C | 62.5 | Low | 68.5 | Low | 109 Ų | 109 | 140.7 Ų | 140.7 | 74% | 0.736 | 78% | 0.776 | S | S | * | * | | | trans | 69.2 | 90.4 | 158.7 | -57.8 | 0 | 0 | 0 | 0 | 117.9 | N76 | C74-N76 PolarHBondContact O-N 2.94Š|
| 75 | S | 69.6 | Low | 69.8 | Low | 108 Ų | 108 | 138.1 Ų | 138.1 | 76% | 0.755 | 77% | 0.773 | S | S | * | * | | | trans | -70.5 | 95 | 158.8 | -174.4 | 0 | 0 | 0 | 0 | 109.6 | Q77 | S75-Q77 PolarHBondContact O-N 2.79Š|
| 76 | N | 66.1 | Low | 70.6 | Confident | 149 Ų | 149 | 142.3 Ų | 142.3 | 80% | 0.797 | 78% | 0.778 | S | S | * | * | | | trans | -78.1 | 40.9 | 170.6 | -67 | -58.4 | 0 | 0 | 0 | 111.5 | C74 R78 | C74-N76 PolarHBondContact O-N 2.94Å; N76-R78 PolarHBondContact O-N 2.86Å; N76-R78 VanDerWaalsContact O-N 3.14Å |
| 77 | Q | 74.4 | Confident | 71.5 | Confident | 169 Ų | 169 | 143.1 Ų | 143.1 | 79% | 0.79 | 78% | 0.777 | S | S | * | * | | | trans | -75.4 | 110.2 | -178.4 | -155.9 | 178.7 | 47.5 | 0 | 0 | 108.8 | S75 | S75-Q77 PolarHBondContact O-N 2.79Š|
| 78 | R | 77.3 | Confident | 72.1 | Confident | 211 Ų | 211 | 147.2 Ų | 147.2 | 80% | 0.796 | 80% | 0.797 | S | S | * | * | P | Polyproline II helix | trans | -61.3 | 134 | 172.6 | -71.7 | -172.3 | -73.9 | 151.8 | -2.5 | 108.8 | N76 A80 | N76-R78 PolarHBondContact O-N 2.86Å; N76-R78 VanDerWaalsContact O-N 3.14Å; R78-A80 PolarHBondContact O-N 2.59Å |
| 79 | P | 77.9 | Confident | 72.4 | Confident | 123 Ų | 123 | 149.2 Ų | 149.2 | 80% | 0.799 | 80% | 0.799 | S | S | * | * | P | Polyproline II helix | trans | -54.5 | 134.9 | 171.7 | -24 | 33.6 | 0 | 0 | 0 | 109.8 | E81 | P79-E81 PolarHBondContact O-N 3.32Š|
| 80 | A | 78.9 | Confident | 72.8 | Confident | 104 Ų | 104 | 147.5 Ų | 147.5 | 86% | 0.86 | 80% | 0.796 | S | S | * | * | P | Polyproline II helix | trans | -63.1 | 122.6 | 176.5 | 0 | 0 | 0 | 0 | 0 | 109.1 | R78 | R78-A80 PolarHBondContact O-N 2.59Š|
| 81 | E | 81 | Confident | 73.4 | Confident | 153 Ų | 153 | 146.8 Ų | 146.8 | 72% | 0.715 | 80% | 0.799 | S | S | * | * | P | Polyproline II helix | trans | -77.1 | 122 | 173.6 | 57.7 | -160.2 | 136.9 | 0 | 0 | 109.8 | P79 L83 | P79-E81 PolarHBondContact O-N 3.32Å; E81-L83 PolarHBondContact O-N 2.73Å |
| 82 | D | 79.6 | Confident | 73.7 | Confident | 137 Ų | 137 | 148.1 Ų | 148.1 | 73% | 0.733 | 80% | 0.799 | S | S | * | * | | | trans | -87.9 | 105.3 | 179.3 | -173.2 | 41 | 0 | 0 | 0 | 109.8 | T84 | D82-T84 PolarHBondContact O-N 2.91Å; D82-T84 VanDerWaalsContact OD2-CG2 3.3Å; D82-T84 WeakPolarHBondContact OD2-CG2 3.14Å |
| 83 | L | 76.6 | Confident | 73.9 | Confident | 141 Ų | 141 | 145.3 Ų | 145.3 | 74% | 0.738 | 79% | 0.793 | S | S | * | * | | | trans | -91.5 | 68.5 | 180 | -65.4 | 174.5 | 0 | 0 | 0 | 110.6 | E81 V85 | E81-L83 PolarHBondContact O-N 2.73Å; L83-V85 PolarHBondContact O-N 2.83Å; L83-V85 VanDerWaalsContact O-N 3.15Å |
| 84 | T | 76.8 | Confident | 74.7 | Confident | 103 Ų | 103 | 150.8 Ų | 150.8 | 63% | 0.632 | 80% | 0.802 | S | S | * | * | | | trans | -80.2 | 94.3 | 170.3 | 59 | 0 | 0 | 0 | 0 | 110.1 | D82 R86 | D82-T84 PolarHBondContact O-N 2.91Å; D82-T84 VanDerWaalsContact OD2-CG2 3.3Å; D82-T84 WeakPolarHBondContact OD2-CG2 3.14Å; T84-R86 PolarHBondContact O-N 3.45Å |
| 85 | V | 79.4 | Confident | 75.6 | Confident | 127 Ų | 127 | 153.8 Ų | 153.8 | 77% | 0.77 | 81% | 0.807 | S | S | * | * | P | Polyproline II helix | trans | -76.8 | 117.2 | 171 | -176.2 | 0 | 0 | 0 | 0 | 108.6 | L83 | L83-V85 PolarHBondContact O-N 2.83Å; L83-V85 VanDerWaalsContact O-N 3.15Å |
| 86 | R | 76.7 | Confident | 76.1 | Confident | 234 Ų | 234 | 157.3 Ų | 157.3 | 88% | 0.883 | 81% | 0.811 | S | S | * | * | P | Polyproline II helix | trans | -79.9 | 120.8 | 171.7 | -61.6 | 178.2 | 68.4 | -144.2 | -1.8 | 108.2 | T84 | T84-R86 PolarHBondContact O-N 3.45Š|
| 87 | V | 72.2 | Confident | 76.9 | Confident | 136 Ų | 136 | 158 Ų | 158 | 82% | 0.824 | 81% | 0.812 | S | S | * | * | P | Polyproline II helix | trans | -86.8 | 125.1 | 171 | -179.8 | 0 | 0 | 0 | 0 | 107.6 | | |
| 88 | E | 72.3 | Confident | 77.1 | Confident | 258 Ų | 258 | 157 Ų | 157 | 100% | 1.206 | 81% | 0.814 | S | S | * | * | | | trans | -83.8 | 0 | 168.2 | -174 | 178.3 | 168.8 | 0 | 0 | 110.5 | | |