| 1 | M | 44.6 | Very low | 55.9 | Low | 246 Ų | 246 | 148.6 Ų | 148.6 | 100% | 1.212 | 81% | 0.81 | S | S | * | * | | | | 0 | 89.3 | 0 | -71.9 | 175.6 | 173.2 | 0 | 0 | 107.5 | G3 | M1-G3 PolarHBondContact O-N 3.09Š|
| 2 | T | 48.1 | Very low | 56.3 | Low | 157 Ų | 157 | 141.5 Ų | 141.5 | 96% | 0.963 | 80% | 0.796 | S | S | * | * | | | trans | -82 | 92.9 | 175.1 | -55.7 | 0 | 0 | 0 | 0 | 106.6 | | |
| 3 | G | 57.1 | Low | 56.3 | Low | 67 Ų | 67 | 137.2 Ų | 137.2 | 69% | 0.691 | 78% | 0.781 | S | S | * | * | | | trans | -99.7 | 111.4 | 174.4 | 0 | 0 | 0 | 0 | 0 | 109 | M1 K5 | M1-G3 PolarHBondContact O-N 3.09Å; G3-K5 PolarHBondContact O-N 2.83Å |
| 4 | D | 53.9 | Low | 56.6 | Low | 152 Ų | 152 | 136.4 Ų | 136.4 | 81% | 0.813 | 79% | 0.788 | S | S | * | * | | | trans | -19 | 105.3 | 169.9 | -167.9 | -99.4 | 0 | 0 | 0 | 114.6 | G6 | D4-G6 WeakPolarHBondContact OD1-CA 3.11Å; D4-G6 PolarHBondContact OD1-N 3.05Å; D4-G6 PolarHBondContact O-N 3.1Å |
| 5 | K | 56.8 | Low | 57.1 | Low | 212 Ų | 212 | 141.2 Ų | 141.2 | 92% | 0.922 | 79% | 0.79 | S | S | * | * | | | trans | -90.2 | 69.2 | 167.2 | -149.1 | 175 | -177.8 | 176 | 0 | 106.5 | G3 | G3-K5 PolarHBondContact O-N 2.83Š|
| 6 | G | 60.3 | Low | 57.1 | Low | 37 Ų | 37 | 135.8 Ų | 135.8 | 38% | 0.381 | 78% | 0.776 | S | S | . | * | | | trans | -52 | 142.9 | 176.3 | 0 | 0 | 0 | 0 | 0 | 110.1 | D4 Q8 | D4-G6 WeakPolarHBondContact OD1-CA 3.11Å; D4-G6 PolarHBondContact OD1-N 3.05Å; D4-G6 PolarHBondContact O-N 3.1Å; G6-Q8 PolarHBondContact O-N 3.07Å |
| 7 | P | 58.3 | Low | 57.4 | Low | 120 Ų | 120 | 135.1 Ų | 135.1 | 78% | 0.779 | 78% | 0.782 | S | S | * | * | | | trans | -58.7 | 115.7 | 177.6 | 23.2 | -30.2 | 0 | 0 | 0 | 107.2 | R9 | P7-R9 VanDerWaalsContact C-N 3.25Å; P7-R9 PolarHBondContact O-N 3.47Å |
| 8 | Q | 58 | Low | 57.4 | Low | 162 Ų | 162 | 136.4 Ų | 136.4 | 76% | 0.757 | 78% | 0.783 | S | S | * | * | | | trans | -52 | 100.6 | 166.8 | -175.9 | -173.1 | -15.3 | 0 | 0 | 104.9 | G6 L10 | G6-Q8 PolarHBondContact O-N 3.07Å; Q8-L10 PolarHBondContact O-N 2.85Å |
| 9 | R | 56.1 | Low | 57.7 | Low | 231 Ų | 231 | 134.8 Ų | 134.8 | 87% | 0.872 | 78% | 0.781 | S | S | * | * | | | trans | -63.7 | 86.8 | 169 | -74.9 | 176.7 | 84.7 | 174.6 | 4.7 | 103.8 | P7 S11 | P7-R9 VanDerWaalsContact C-N 3.25Å; P7-R9 PolarHBondContact O-N 3.47Å; R9-S11 PolarHBondContact O-N 3.15Å; R9-S11 PolarHBondContact O-OG 3.14Å |
| 10 | L | 61.1 | Low | 58 | Low | 136 Ų | 136 | 133 Ų | 133 | 71% | 0.712 | 78% | 0.776 | S | S | * | * | | | trans | -52.4 | 100.7 | 155.7 | -68.8 | 168.3 | 0 | 0 | 0 | 102.6 | Q8 G12 | Q8-L10 PolarHBondContact O-N 2.85Å; L10-G12 PolarHBondContact O-N 3.48Å |
| 11 | S | 60.5 | Low | 57.9 | Low | 115 Ų | 115 | 131.8 Ų | 131.8 | 80% | 0.804 | 77% | 0.773 | S | S | * | * | | | trans | -56.5 | 86.2 | 178.3 | -47.9 | 0 | 0 | 0 | 0 | 106.2 | R9 S13 | R9-S11 PolarHBondContact O-N 3.15Å; R9-S11 PolarHBondContact O-OG 3.14Å; S11-S13 PolarHBondContact O-N 3.25Å; S11-S13 VanDerWaalsContact O-N 3.08Å |
| 12 | G | 60.9 | Low | 58.3 | Low | 63 Ų | 63 | 126.8 Ų | 126.8 | 65% | 0.649 | 76% | 0.756 | S | S | * | * | | | trans | -61.3 | 115.1 | -173.2 | 0 | 0 | 0 | 0 | 0 | 106.5 | L10 | L10-G12 PolarHBondContact O-N 3.48Š|
| 13 | S | 56.3 | Low | 58.1 | Low | 86 Ų | 86 | 123.7 Ų | 123.7 | 60% | 0.601 | 74% | 0.741 | S | S | * | * | | | trans | 57.8 | 90.4 | 163.9 | -37.9 | 0 | 0 | 0 | 0 | 113.4 | S11 Y15 | S11-S13 PolarHBondContact O-N 3.25Å; S11-S13 VanDerWaalsContact O-N 3.08Å; S13-Y15 VanDerWaalsContact CB-CE2 3.47Å; S13-Y15 PolarHBondContact O-N 3.13Å |
| 14 | S | 61 | Low | 58.1 | Low | 126 Ų | 126 | 125.8 Ų | 125.8 | 88% | 0.881 | 74% | 0.743 | S | S | * | * | | | trans | -63.6 | 76.8 | 149.6 | -172.7 | 0 | 0 | 0 | 0 | 107.5 | G16 | S14-G16 PolarHBondContact O-N 2.76Š|
| 15 | Y | 63.1 | Low | 58 | Low | 208 Ų | 208 | 124.3 Ų | 124.3 | 82% | 0.816 | 74% | 0.739 | S | S | * | * | | | trans | -67 | 113.3 | 167.8 | -95.7 | -82.4 | 0 | 0 | 0 | 105.7 | S13 | S13-Y15 VanDerWaalsContact CB-CE2 3.47Å; S13-Y15 PolarHBondContact O-N 3.13Å |
| 16 | G | 57 | Low | 57.5 | Low | 55 Ų | 55 | 119.3 Ų | 119.3 | 57% | 0.567 | 73% | 0.731 | S | S | * | * | | | trans | -49 | 141.4 | -171.3 | 0 | 0 | 0 | 0 | 0 | 112.7 | S14 I18 | S14-G16 PolarHBondContact O-N 2.76Å; G16-I18 VanDerWaalsContact C-N 3.29Å; G16-I18 PolarHBondContact O-N 2.82Å |
| 17 | S | 62.8 | Low | 57.1 | Low | 124 Ų | 124 | 122.2 Ų | 122.2 | 87% | 0.867 | 74% | 0.743 | S | S | * | * | | | trans | -55.4 | 97.2 | 160.2 | -57.7 | 0 | 0 | 0 | 0 | 108.4 | S19 | S17-S19 PolarHBondContact O-N 3.1Š|
| 18 | I | 57.9 | Low | 56.8 | Low | 158 Ų | 158 | 118.5 Ų | 118.5 | 81% | 0.81 | 73% | 0.727 | S | S | * | * | | | trans | -79.7 | 96.2 | 160.7 | 51.7 | 159.1 | 0 | 0 | 0 | 106.2 | G16 S20 | G16-I18 VanDerWaalsContact C-N 3.29Å; G16-I18 PolarHBondContact O-N 2.82Å; I18-S20 PolarHBondContact O-N 3.21Å; I18-S20 VanDerWaalsContact O-N 3.07Å |
| 19 | S | 62.5 | Low | 56.8 | Low | 107 Ų | 107 | 117 Ų | 117 | 75% | 0.748 | 73% | 0.731 | S | S | * | * | | | trans | -50.1 | 119.5 | 158.3 | -48.9 | 0 | 0 | 0 | 0 | 106.4 | S17 | S17-S19 PolarHBondContact O-N 3.1Š|
| 20 | S | 63.5 | Low | 56.9 | Low | 97 Ų | 97 | 114.7 Ų | 114.7 | 68% | 0.678 | 73% | 0.73 | S | S | * | * | | | trans | -52.7 | 132.4 | 167.3 | -53.8 | 0 | 0 | 0 | 0 | 106.5 | I18 T22 | I18-S20 PolarHBondContact O-N 3.21Å; I18-S20 VanDerWaalsContact O-N 3.07Å; S20-T22 VanDerWaalsContact C-N 3.32Å; S20-T22 PolarHBondContact O-N 2.86Å |
| 21 | P | 55.8 | Low | 56.9 | Low | 109 Ų | 109 | 116.6 Ų | 116.6 | 71% | 0.708 | 74% | 0.735 | S | S | * | * | | | trans | -56 | 112.1 | 161.3 | 24.9 | -29.7 | 0 | 0 | 0 | 104.7 | S23 | P21-S23 PolarHBondContact O-N 3.13Š|
| 22 | T | 53.8 | Low | 56.9 | Low | 141 Ų | 141 | 114.7 Ų | 114.7 | 87% | 0.865 | 73% | 0.726 | S | S | * | * | | | trans | -61.2 | 82.3 | 155.1 | 18.6 | 0 | 0 | 0 | 0 | 104.4 | S20 P24 | S20-T22 VanDerWaalsContact C-N 3.32Å; S20-T22 PolarHBondContact O-N 2.86Å; T22-P24 WeakPolarHBondContact O-CD 3.16Å; T22-P24 VanDerWaalsContact O-N 3.14Å |
| 23 | S | 43 | Very low | 57 | Low | 92 Ų | 92 | 116.8 Ų | 116.8 | 64% | 0.643 | 73% | 0.729 | S | S | * | * | | | trans | -58 | 121.4 | 175.4 | -72.3 | 0 | 0 | 0 | 0 | 105.9 | P21 T25 | P21-S23 PolarHBondContact O-N 3.13Å; S23-T25 PolarHBondContact O-N 3.26Å |
| 24 | P | 57.8 | Low | 57.4 | Low | 111 Ų | 111 | 118 Ų | 118 | 72% | 0.721 | 74% | 0.735 | S | S | * | * | | | trans | -60.5 | 135.3 | 173.3 | 28.3 | -31.6 | 0 | 0 | 0 | 106.4 | T22 | T22-P24 WeakPolarHBondContact O-CD 3.16Å; T22-P24 VanDerWaalsContact O-N 3.14Å |
| 25 | T | 52 | Low | 57.1 | Low | 121 Ų | 121 | 123 Ų | 123 | 74% | 0.742 | 73% | 0.734 | S | S | * | * | | | trans | 43.1 | 91.4 | 154.2 | -50.4 | 0 | 0 | 0 | 0 | 113.9 | S23 P27 | S23-T25 PolarHBondContact O-N 3.26Å; T25-P27 WeakPolarHBondContact O-CD 3.43Å |
| 26 | S | 46.4 | Very low | 56.8 | Low | 106 Ų | 106 | 120.3 Ų | 120.3 | 74% | 0.741 | 73% | 0.729 | S | S | * | * | | | trans | -60.6 | 111.3 | 157.4 | -174.1 | 0 | 0 | 0 | 0 | 106.8 | G28 | S26-G28 PolarHBondContact O-N 3.44Š|
| 27 | P | 51.1 | Low | 56.7 | Low | 99 Ų | 99 | 123.4 Ų | 123.4 | 64% | 0.643 | 74% | 0.737 | S | S | * | * | | | trans | -70.2 | 96.5 | 153.7 | 11.8 | 8.5 | 0 | 0 | 0 | 102.1 | T25 | T25-P27 WeakPolarHBondContact O-CD 3.43Š|
| 28 | G | 53.1 | Low | 56.2 | Low | 42 Ų | 42 | 125.9 Ų | 125.9 | 43% | 0.433 | 73% | 0.728 | S | S | . | * | | | trans | -44.4 | 146.5 | 171.9 | 0 | 0 | 0 | 0 | 0 | 108.6 | S26 Q30 | S26-G28 PolarHBondContact O-N 3.44Å; G28-Q30 PolarHBondContact O-N 2.75Å |
| 29 | P | 57 | Low | 56.2 | Low | 130 Ų | 130 | 126.3 Ų | 126.3 | 84% | 0.844 | 73% | 0.732 | S | S | * | * | | | trans | -42.3 | 110.2 | -171.1 | 17 | -30.9 | 0 | 0 | 0 | 107.5 | Q31 | P29-Q31 VanDerWaalsContact C-N 3.27Å; P29-Q31 PolarHBondContact O-N 3Å |
| 30 | Q | 59.3 | Low | 56.1 | Low | 182 Ų | 182 | 125.9 Ų | 125.9 | 85% | 0.85 | 73% | 0.729 | S | S | * | * | | | trans | -54.4 | 106.6 | -175.8 | -89.8 | 175.7 | -89.2 | 0 | 0 | 104.3 | G28 A32 | G28-Q30 PolarHBondContact O-N 2.75Å; Q30-A32 VanDerWaalsContact C-N 3.33Å; Q30-A32 PolarHBondContact O-N 3.21Å |
| 31 | Q | 60.6 | Low | 55.9 | Low | 176 Ų | 176 | 129 Ų | 129 | 82% | 0.822 | 73% | 0.733 | S | S | * | * | | | trans | -50.2 | 110.2 | 177.3 | -176.2 | 169.8 | -26.1 | 0 | 0 | 103.1 | P29 | P29-Q31 VanDerWaalsContact C-N 3.27Å; P29-Q31 PolarHBondContact O-N 3Å |
| 32 | A | 59.9 | Low | 56 | Low | 75 Ų | 75 | 132.1 Ų | 132.1 | 62% | 0.62 | 74% | 0.735 | S | S | * | * | | | trans | -46.5 | 128.2 | -179.7 | 0 | 0 | 0 | 0 | 0 | 105.1 | Q30 | Q30-A32 VanDerWaalsContact C-N 3.33Å; Q30-A32 PolarHBondContact O-N 3.21Å |
| 33 | P | 63.9 | Low | 56.6 | Low | 108 Ų | 108 | 131.6 Ų | 131.6 | 70% | 0.701 | 73% | 0.726 | S | S | * | * | | | trans | -44.4 | 126.6 | 177.8 | -24.6 | 30.3 | 0 | 0 | 0 | 106.1 | R35 | P33-R35 PolarHBondContact O-N 3.04Š|
| 34 | P | 63.8 | Low | 57.4 | Low | 112 Ų | 112 | 131.9 Ų | 131.9 | 73% | 0.727 | 73% | 0.725 | S | S | * | * | | | trans | -44.9 | 113.7 | -172.1 | 14.1 | -27.9 | 0 | 0 | 0 | 106.1 | E36 | P34-E36 PolarHBondContact O-N 3.28Š|
| 35 | R | 54.9 | Low | 57.4 | Low | 231 Ų | 231 | 133.4 Ų | 133.4 | 87% | 0.872 | 73% | 0.726 | S | S | * | * | | | trans | -34.3 | 113.5 | -173.3 | -96 | 177 | 149.8 | -179.2 | -6.2 | 105.1 | P33 T37 | P33-R35 PolarHBondContact O-N 3.04Å; R35-T37 PolarHBondContact O-N 2.81Å; R35-T37 PolarHBondContact O-OG1 2.58Å |
| 36 | E | 57.7 | Low | 57.6 | Low | 151 Ų | 151 | 132 Ų | 132 | 71% | 0.706 | 72% | 0.719 | S | S | * | * | | | trans | -48.6 | 99.9 | -178.6 | -70 | -166.8 | 132.1 | 0 | 0 | 104.8 | P34 Y38 | P34-E36 PolarHBondContact O-N 3.28Å; E36-Y38 PolarHBondContact O-N 2.58Å; E36-Y38 WeakPolarHBondContact O-CD2 3.01Å; E36-Y38 HydrophobicContact CB-CD2 4.19Å; E36-Y38 HydrophobicContact CB-CE2 4.3Å |
| 37 | T | 54.4 | Low | 57.9 | Low | 119 Ų | 119 | 134.9 Ų | 134.9 | 73% | 0.73 | 73% | 0.726 | S | S | * | * | | | trans | -73.3 | 94.6 | 170.9 | -60.5 | 0 | 0 | 0 | 0 | 97.2 | R35 L39 | R35-T37 PolarHBondContact O-N 2.81Å; R35-T37 PolarHBondContact O-OG1 2.58Å; T37-L39 PolarHBondContact O-N 2.87Å |
| 38 | Y | 52.7 | Low | 58 | Low | 176 Ų | 176 | 135.6 Ų | 135.6 | 69% | 0.69 | 73% | 0.728 | S | S | * | * | | | trans | -53.7 | 86.3 | -177.7 | -95.4 | -98.1 | 0 | 0 | 0 | 105.8 | E36 S40 E41 | E36-Y38 PolarHBondContact O-N 2.58Å; E36-Y38 WeakPolarHBondContact O-CD2 3.01Å; E36-Y38 HydrophobicContact CB-CD2 4.19Å; E36-Y38 HydrophobicContact CB-CE2 4.3Å; Y38-S40 PolarHBondContact O-N 2.84Å; Y38-E41 PolarHBondContact O-N 2.8Å |
| 39 | L | 57.9 | Low | 57.7 | Low | 168 Ų | 168 | 142.1 Ų | 142.1 | 88% | 0.88 | 75% | 0.745 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -79.6 | 40.4 | 176.5 | -147.7 | 116.2 | 0 | 0 | 0 | 107.4 | T37 | T37-L39 PolarHBondContact O-N 2.87Š|
| 40 | S | 59.8 | Low | 57.4 | Low | 98 Ų | 98 | 142.3 Ų | 142.3 | 69% | 0.685 | 75% | 0.746 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -150.2 | 19.6 | -177.3 | -152 | 0 | 0 | 0 | 0 | 109.2 | Y38 K42 | Y38-S40 PolarHBondContact O-N 2.84Å; S40-K42 PolarHBondContact O-N 3.02Å |
| 41 | E | 58.8 | Low | 56.7 | Low | 163 Ų | 163 | 141.7 Ų | 141.7 | 76% | 0.762 | 74% | 0.743 | S | S | * | * | | | trans | -70.1 | 91.5 | 143.2 | -167 | 172.4 | 106.6 | 0 | 0 | 105.4 | Y38 I43 | Y38-E41 PolarHBondContact O-N 2.8Å; E41-I43 PolarHBondContact O-N 2.81Å |
| 42 | K | 58.3 | Low | 55.9 | Low | 174 Ų | 174 | 139.1 Ų | 139.1 | 76% | 0.757 | 74% | 0.739 | S | S | * | * | | | trans | -55.5 | 93.1 | 169.3 | 177.3 | -177 | -177.1 | -69.1 | 0 | 106.1 | S40 P44 | S40-K42 PolarHBondContact O-N 3.02Å; K42-P44 WeakPolarHBondContact O-CD 3.47Å |
| 43 | I | 65.4 | Low | 55.6 | Low | 130 Ų | 130 | 141 Ų | 141 | 67% | 0.667 | 75% | 0.748 | S | S | * | * | | | trans | -50.7 | 113.5 | 171.6 | -54.6 | 175.2 | 0 | 0 | 0 | 104.5 | E41 I45 | E41-I43 PolarHBondContact O-N 2.81Å; I43-I45 PolarHBondContact O-N 2.7Å |
| 44 | P | 60.2 | Low | 54.8 | Low | 97 Ų | 97 | 141 Ų | 141 | 63% | 0.63 | 75% | 0.75 | S | S | * | * | | | trans | -64 | 107.4 | 178.1 | 23.5 | -28.8 | 0 | 0 | 0 | 105.7 | K42 P46 | K42-P44 WeakPolarHBondContact O-CD 3.47Å; P44-P46 WeakPolarHBondContact O-CD 3.49Å |
| 45 | I | 59 | Low | 54.3 | Low | 144 Ų | 144 | 144.4 Ų | 144.4 | 74% | 0.738 | 76% | 0.757 | S | S | * | * | | | trans | -59.2 | 111.7 | 169.4 | -54.6 | -74.1 | 0 | 0 | 0 | 104.5 | I43 D47 | I43-I45 PolarHBondContact O-N 2.7Å; I45-D47 PolarHBondContact O-N 2.78Å |
| 46 | P | 56.1 | Low | 54 | Low | 91 Ų | 91 | 138.9 Ų | 138.9 | 59% | 0.591 | 74% | 0.743 | S | S | * | * | | | trans | -63.8 | 127.7 | 173.9 | 27.9 | -31.8 | 0 | 0 | 0 | 106.7 | P44 T48 | P44-P46 WeakPolarHBondContact O-CD 3.49Å; P46-T48 PolarHBondContact O-N 2.96Å; P46-T48 PolarHBondContact O-OG1 3.36Å; P46-T48 HydrophobicContact CB-CG2 4.26Å |
| 47 | D | 53.1 | Low | 53.7 | Low | 167 Ų | 167 | 141.5 Ų | 141.5 | 89% | 0.893 | 75% | 0.753 | S | S | * | * | | | trans | -72.2 | 69.3 | 176.2 | -140.6 | -72.9 | 0 | 0 | 0 | 108.4 | I45 | I45-D47 PolarHBondContact O-N 2.78Š|
| 48 | T | 52 | Low | 53.3 | Low | 113 Ų | 113 | 146 Ų | 146 | 69% | 0.693 | 76% | 0.756 | S | S | * | * | | | trans | -93.6 | 107.8 | 174.4 | 47.8 | 0 | 0 | 0 | 0 | 107.2 | P46 | P46-T48 PolarHBondContact O-N 2.96Å; P46-T48 PolarHBondContact O-OG1 3.36Å; P46-T48 HydrophobicContact CB-CG2 4.26Å |
| 49 | K | 47.2 | Very low | 53 | Low | 179 Ų | 179 | 145.7 Ų | 145.7 | 78% | 0.778 | 77% | 0.766 | S | S | * | * | | | trans | -34 | 136.9 | 171.6 | -71.1 | 174.6 | 178.2 | 165.1 | 0 | 111.5 | E51 | K49-E51 PolarHBondContact O-N 3.07Š|
| 50 | P | 50 | Low | 52.3 | Low | 134 Ų | 134 | 141.8 Ų | 141.8 | 87% | 0.87 | 76% | 0.758 | S | S | * | * | | | trans | -77.2 | 76.4 | -177.2 | 33.2 | -33.8 | 0 | 0 | 0 | 109.3 | | |
| 51 | E | 45.7 | Very low | 51.6 | Low | 170 Ų | 170 | 142.5 Ų | 142.5 | 79% | 0.794 | 76% | 0.76 | S | S | * | * | | | trans | -125.4 | 123.3 | 168.7 | -71.6 | -147.8 | 117.5 | 0 | 0 | 111.4 | K49 | K49-E51 PolarHBondContact O-N 3.07Š|
| 52 | T | 44.2 | Very low | 51.1 | Low | 121 Ų | 121 | 146.7 Ų | 146.7 | 74% | 0.742 | 77% | 0.769 | S | S | * | * | | | trans | 81.7 | 88.3 | 167 | -33 | 0 | 0 | 0 | 0 | 115.8 | S54 | T52-S54 PolarHBondContact O-N 2.73Å; T52-S54 VanDerWaalsContact O-N 3.09Å |
| 53 | S | 52 | Low | 50.6 | Low | 116 Ų | 116 | 148.7 Ų | 148.7 | 81% | 0.811 | 77% | 0.772 | S | S | * | * | | | trans | -44.2 | 108.8 | 148.6 | 52.8 | 0 | 0 | 0 | 0 | 111 | | |
| 54 | S | 47.2 | Very low | 49.2 | Very low | 106 Ų | 106 | 149.1 Ų | 149.1 | 74% | 0.741 | 78% | 0.776 | S | S | * | * | | | trans | -152.8 | 93.6 | 157.7 | -80.6 | 0 | 0 | 0 | 0 | 108.6 | T52 I56 | T52-S54 PolarHBondContact O-N 2.73Å; T52-S54 VanDerWaalsContact O-N 3.09Å; S54-I56 PolarHBondContact O-N 2.85Å |
| 55 | Q | 53 | Low | 48.9 | Very low | 184 Ų | 184 | 149 Ų | 149 | 86% | 0.86 | 78% | 0.777 | S | S | * | * | | | trans | -9.1 | 122.2 | 149.2 | -156.6 | -178.5 | 99.4 | 0 | 0 | 113.3 | | |
| 56 | I | 49.6 | Very low | 48.4 | Very low | 115 Ų | 115 | 149.1 Ų | 149.1 | 59% | 0.59 | 78% | 0.779 | S | S | * | * | | | | -177.4 | 103.5 | 125 | -88.6 | 149.9 | 0 | 0 | 0 | 107.3 | S54 R58 | S54-I56 PolarHBondContact O-N 2.85Å; I56-R58 HydrophobicContact CG2-CB 3.76Å; I56-R58 HydrophobicContact CG2-CG 3.38Å; I56-R58 PolarHBondContact O-N 3.08Å; I56-R58 VanDerWaalsContact O-N 3.07Å |
| 57 | F | 51.3 | Low | 47.8 | Very low | 207 Ų | 207 | 153.3 Ų | 153.3 | 91% | 0.908 | 79% | 0.788 | S | S | * | * | | | trans | -58.9 | 104.7 | 151.5 | -79.8 | -97.2 | 0 | 0 | 0 | 107.2 | | |
| 58 | R | 46.8 | Very low | 47.6 | Very low | 213 Ų | 213 | 150.8 Ų | 150.8 | 80% | 0.804 | 78% | 0.784 | S | S | * | * | | | trans | -127 | 81.7 | 160.3 | -90.7 | 176.9 | -164.6 | -150.5 | 6.9 | 107.8 | I56 A60 | I56-R58 HydrophobicContact CG2-CB 3.76Å; I56-R58 HydrophobicContact CG2-CG 3.38Å; I56-R58 PolarHBondContact O-N 3.08Å; I56-R58 VanDerWaalsContact O-N 3.07Å; R58-A60 VanDerWaalsContact C-N 3.27Å; R58-A60 PolarHBondContact O-N 2.65Å |
| 59 | L | 46.4 | Very low | 47.5 | Very low | 169 Ų | 169 | 148 Ų | 148 | 89% | 0.885 | 78% | 0.778 | S | S | * | * | | | trans | -66.1 | 97.1 | 153.6 | -74.1 | 164.4 | 0 | 0 | 0 | 106.1 | | |
| 60 | A | 41.5 | Very low | 47.7 | Very low | 86 Ų | 86 | 144.3 Ų | 144.3 | 71% | 0.711 | 77% | 0.773 | S | S | * | * | | | trans | -63.9 | 147.5 | 169.3 | 0 | 0 | 0 | 0 | 0 | 109.4 | R58 | R58-A60 VanDerWaalsContact C-N 3.27Å; R58-A60 PolarHBondContact O-N 2.65Å |
| 61 | P | 45.7 | Very low | 47.6 | Very low | 114 Ų | 114 | 142.2 Ų | 142.2 | 74% | 0.74 | 76% | 0.761 | S | S | * | * | | | trans | -72.9 | 142.8 | -162.1 | 29.9 | -34.4 | 0 | 0 | 0 | 112 | R63 | P61-R63 PolarHBondContact O-N 2.76Å; P61-R63 VanDerWaalsContact O-N 3.1Å |
| 62 | W | 48 | Very low | 48 | Very low | 250 Ų | 250 | 140.7 Ų | 140.7 | 95% | 0.947 | 77% | 0.769 | S | S | * | * | | | trans | 6.8 | 92.4 | 151.2 | -99.9 | 73.8 | 0 | 0 | 0 | 114 | | |
| 63 | R | 47.5 | Very low | 48.4 | Very low | 217 Ų | 217 | 136.7 Ų | 136.7 | 82% | 0.819 | 75% | 0.752 | S | S | * | * | | | trans | -129.7 | 56.1 | 173.1 | -156 | -176.6 | 155.4 | -153.3 | -8.9 | 110.5 | P61 S65 | P61-R63 PolarHBondContact O-N 2.76Å; P61-R63 VanDerWaalsContact O-N 3.1Å; R63-S65 VanDerWaalsContact C-N 3.32Å |
| 64 | D | 37.4 | Very low | 48.1 | Very low | 139 Ų | 139 | 137.2 Ų | 137.2 | 74% | 0.743 | 75% | 0.752 | S | S | * | * | | | trans | -96.1 | 74.9 | 153.1 | -71.7 | -59.9 | 0 | 0 | 0 | 108.1 | N66 | D64-N66 PolarHBondContact O-N 2.84Š|
| 65 | S | 52.3 | Low | 48.2 | Very low | 95 Ų | 95 | 137.1 Ų | 137.1 | 66% | 0.664 | 75% | 0.749 | S | S | * | * | | | trans | -63.7 | 73.6 | 156.7 | -54.1 | 0 | 0 | 0 | 0 | 108.4 | R63 | R63-S65 VanDerWaalsContact C-N 3.32Š|
| 66 | N | 50.3 | Low | 48.2 | Very low | 146 Ų | 146 | 131.9 Ų | 131.9 | 78% | 0.781 | 73% | 0.732 | S | S | * | * | | | trans | -161.5 | 35.9 | 168.5 | -103.8 | -44.4 | 0 | 0 | 0 | 114.2 | D64 | D64-N66 PolarHBondContact O-N 2.84Š|
| 67 | F | 42.2 | Very low | 48.1 | Very low | 178 Ų | 178 | 137.1 Ų | 137.1 | 78% | 0.781 | 74% | 0.744 | S | S | * | * | | | trans | -94.9 | 44.7 | 153.7 | -135.8 | -91 | 0 | 0 | 0 | 110.3 | G69 | F67-G69 PolarHBondContact O-N 3.22Å; F67-G69 VanDerWaalsContact O-N 3.14Å |
| 68 | S | 50.2 | Low | 48 | Very low | 115 Ų | 115 | 131.5 Ų | 131.5 | 80% | 0.804 | 74% | 0.737 | S | S | * | * | | | trans | -84.4 | 52.1 | 165.8 | 172 | 0 | 0 | 0 | 0 | 109.2 | | |
| 69 | G | 49.4 | Very low | 48.5 | Very low | 54 Ų | 54 | 126.5 Ų | 126.5 | 56% | 0.557 | 73% | 0.733 | S | S | * | * | | | trans | -127.3 | 22.9 | 175.3 | 0 | 0 | 0 | 0 | 0 | 111.4 | F67 C71 | F67-G69 PolarHBondContact O-N 3.22Å; F67-G69 VanDerWaalsContact O-N 3.14Å; G69-C71 PolarHBondContact O-N 2.75Å; G69-C71 VanDerWaalsContact O-N 3.1Å |
| 70 | C | 50.8 | Low | 48.6 | Very low | 102 Ų | 102 | 123.9 Ų | 123.9 | 69% | 0.689 | 73% | 0.729 | S | S | * | * | | | trans | -65.7 | 107.8 | 164.6 | -66.6 | 0 | 0 | 0 | 0 | 106.9 | S72 | C70-S72 VanDerWaalsContact O-N 3.15Å; C70-S72 PolarHBondContact O-N 3.19Å |
| 71 | C | 48.4 | Very low | 49.1 | Very low | 90 Ų | 90 | 124.6 Ų | 124.6 | 61% | 0.608 | 74% | 0.735 | S | S | * | * | | | trans | -41.5 | 120.1 | 175.3 | -61.3 | 0 | 0 | 0 | 0 | 110.6 | G69 G73 C76 | G69-C71 PolarHBondContact O-N 2.75Å; G69-C71 VanDerWaalsContact O-N 3.1Å; C71-G73 PolarHBondContact O-N 2.68Å; C71-C76 PolarHBondContact O-SG 3.19Å |
| 72 | S | 54.3 | Low | 49.4 | Very low | 137 Ų | 137 | 124.6 Ų | 124.6 | 96% | 0.958 | 74% | 0.738 | S | S | * | * | S | Bend | trans | -73.3 | 58.7 | 173.5 | -50.3 | 0 | 0 | 0 | 0 | 111.1 | C70 | C70-S72 VanDerWaalsContact O-N 3.15Å; C70-S72 PolarHBondContact O-N 3.19Å |
| 73 | G | 52.4 | Low | 49.3 | Very low | 37 Ų | 37 | 118.2 Ų | 118.2 | 38% | 0.381 | 72% | 0.722 | S | S | . | * | S | Bend | trans | 178.8 | 132.6 | 177.3 | 0 | 0 | 0 | 0 | 0 | 113.8 | C71 C76 | C71-G73 PolarHBondContact O-N 2.68Å; G73-C76 PolarHBondContact O-SG 3.46Å |
| 74 | P | 46.2 | Very low | 49.4 | Very low | 128 Ų | 128 | 120.6 Ų | 120.6 | 83% | 0.831 | 73% | 0.731 | S | S | * | * | S | Bend | trans | -66.1 | 149 | 175.4 | 25.5 | -31.9 | 0 | 0 | 0 | 112.2 | | |
| 75 | P | 48.2 | Very low | 50 | Low | 104 Ų | 104 | 120.7 Ų | 120.7 | 68% | 0.675 | 73% | 0.731 | S | S | * | * | | | cis | -105.1 | 115.1 | 2.7 | 34.2 | -23.4 | 0 | 0 | 0 | 112.7 | W77 | P75-W77 PolarHBondContact O-N 2.84Å; P75-W77 VanDerWaalsContact O-N 3.13Å |
| 76 | C | 53.9 | Low | 49.9 | Very low | 73 Ų | 73 | 124.3 Ų | 124.3 | 49% | 0.493 | 74% | 0.737 | S | S | . | * | | | trans | -79 | 22.3 | 178.7 | -46.5 | 0 | 0 | 0 | 0 | 114.7 | C71 G73 A78 | C71-C76 PolarHBondContact O-SG 3.19Å; G73-C76 PolarHBondContact O-SG 3.46Å; C76-A78 PolarHBondContact O-N 2.94Å |
| 77 | W | 46.1 | Very low | 49.7 | Very low | 225 Ų | 225 | 123.8 Ų | 123.8 | 85% | 0.852 | 74% | 0.739 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -75.3 | -5.2 | -176.1 | 78.9 | -58.9 | 0 | 0 | 0 | 114.3 | P75 C79 | P75-W77 PolarHBondContact O-N 2.84Å; P75-W77 VanDerWaalsContact O-N 3.13Å; W77-C79 VanDerWaalsContact C-N 3.33Å; W77-C79 PolarHBondContact O-N 3.24Å |
| 78 | A | 50.6 | Low | 49.7 | Very low | 90 Ų | 90 | 127.3 Ų | 127.3 | 74% | 0.744 | 75% | 0.747 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -85.9 | 3 | -176.7 | 0 | 0 | 0 | 0 | 0 | 114.7 | C76 | C76-A78 PolarHBondContact O-N 2.94Š|
| 79 | C | 56.3 | Low | 49.3 | Very low | 107 Ų | 107 | 126.1 Ų | 126.1 | 72% | 0.723 | 74% | 0.744 | S | S | * | * | S | Bend | trans | -117.7 | 65.9 | -179.1 | -68.8 | 0 | 0 | 0 | 0 | 111.9 | W77 | W77-C79 VanDerWaalsContact C-N 3.33Å; W77-C79 PolarHBondContact O-N 3.24Å |
| 80 | S | 48.7 | Very low | 49.1 | Very low | 115 Ų | 115 | 139.7 Ų | 139.7 | 80% | 0.804 | 78% | 0.779 | S | S | * | * | S | Bend | trans | -177.8 | 132.1 | 138.7 | -120.8 | 0 | 0 | 0 | 0 | 110.1 | S82 | S80-S82 PolarHBondContact O-N 3.23Š|
| 81 | A | 52.4 | Low | 49 | Very low | 101 Ų | 101 | 141.6 Ų | 141.6 | 84% | 0.835 | 78% | 0.783 | S | S | * | * | | | trans | -51.3 | 106.5 | -179 | 0 | 0 | 0 | 0 | 0 | 113.2 | | |
| 82 | S | 52.5 | Low | 49.1 | Very low | 114 Ų | 114 | 144.3 Ų | 144.3 | 80% | 0.797 | 79% | 0.792 | S | S | * | * | | | trans | 179.8 | 98.7 | 157.5 | -72 | 0 | 0 | 0 | 0 | 104 | S80 | S80-S82 PolarHBondContact O-N 3.23Š|
| 83 | D | 45.7 | Very low | 48.8 | Very low | 115 Ų | 115 | 144.7 Ų | 144.7 | 62% | 0.615 | 78% | 0.783 | S | S | * | * | | | | -173.6 | 101.4 | 85.2 | -160.8 | -96.4 | 0 | 0 | 0 | 108 | L85 | D83-L85 PolarHBondContact O-N 3.24Š|
| 84 | W | 49.9 | Very low | 48.6 | Very low | 267 Ų | 267 | 151.1 Ų | 151.1 | 100% | 1.011 | 81% | 0.807 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -73.7 | 29.2 | 177.8 | -101.2 | 76.8 | 0 | 0 | 0 | 112.6 | | |
| 85 | L | 49.6 | Very low | 48.7 | Very low | 141 Ų | 141 | 152.5 Ų | 152.5 | 74% | 0.738 | 81% | 0.805 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -135.7 | 15.5 | -168.2 | -80.5 | 170.9 | 0 | 0 | 0 | 117.5 | D83 | D83-L85 PolarHBondContact O-N 3.24Š|
| 86 | H | 49.8 | Very low | 48.7 | Very low | 171 Ų | 171 | 155.7 Ų | 155.7 | 79% | 0.792 | 81% | 0.814 | S | S | * | * | | | trans | -121.7 | 30.4 | 176.7 | -89.5 | 10.9 | 0 | 0 | 0 | 116.2 | | |
| 87 | V | 46.5 | Very low | 48.4 | Very low | 136 Ų | 136 | 161.6 Ų | 161.6 | 82% | 0.824 | 84% | 0.837 | S | S | * | * | S | Bend | trans | -115.6 | 49.3 | 167.5 | -167.4 | 0 | 0 | 0 | 0 | 110.6 | | |
| 88 | W | 42.1 | Very low | 48.5 | Very low | 252 Ų | 252 | 156.8 Ų | 156.8 | 96% | 0.955 | 84% | 0.835 | S | S | * | * | S | Bend | trans | -143.3 | 21 | 169.8 | -100.7 | 87.6 | 0 | 0 | 0 | 113.4 | | |
| 89 | A | 41.8 | Very low | 48.4 | Very low | 89 Ų | 89 | 162.3 Ų | 162.3 | 74% | 0.736 | 84% | 0.843 | S | S | * | * | | | trans | -152 | 68.3 | 177.3 | 0 | 0 | 0 | 0 | 0 | 112.9 | | |
| 90 | W | 45 | Very low | 47.6 | Very low | 340 Ų | 340 | 167.4 Ų | 167.4 | 100% | 1.288 | 85% | 0.854 | S | S | * | * | | | | -174.6 | 0 | 128 | -118.8 | 19.7 | 0 | 0 | 0 | 111 | | |