| 1 | M | 63.3 | Low | 71.1 | Confident | 239 Ų | 239 | 126.2 Ų | 126.2 | 100% | 1.177 | 72% | 0.722 | S | S | * | * | | | | 0 | 118.6 | 0 | -70.9 | 151.4 | 73.1 | 0 | 0 | 106.6 | | |
| 2 | T | 82 | Confident | 70.8 | Confident | 138 Ų | 138 | 125.8 Ų | 125.8 | 85% | 0.847 | 73% | 0.728 | S | S | * | * | | | trans | -104.3 | 124.5 | 176.5 | -54.6 | 0 | 0 | 0 | 0 | 107.6 | | |
| 3 | T | 77 | Confident | 70.8 | Confident | 134 Ų | 134 | 126.9 Ų | 126.9 | 82% | 0.822 | 73% | 0.73 | S | S | * | * | | | trans | -105.7 | 120.4 | 176.1 | 49.8 | 0 | 0 | 0 | 0 | 109.2 | | |
| 4 | T | 78.2 | Confident | 70.8 | Confident | 124 Ų | 124 | 123.4 Ų | 123.4 | 76% | 0.761 | 72% | 0.717 | S | S | * | * | | | trans | -100.9 | 121.1 | 169.8 | -62.2 | 0 | 0 | 0 | 0 | 108 | | |
| 5 | T | 74 | Confident | 70.6 | Confident | 50 Ų | 50 | 130.6 Ų | 130.6 | 31% | 0.307 | 73% | 0.727 | S | S | . | * | | | trans | -94.8 | 134.3 | 169 | 149.9 | 0 | 0 | 0 | 0 | 109.2 | F7 N107 D109 | T5-F7 WeakPolarHBondContact OG1-CD2 3.49Å; T5-F7 VanDerWaalsContact OG1-CE2 3.27Å; T5-F7 WeakPolarHBondContact OG1-CE2 2.85Å; T5-N107 PolarHBondContact O-ND2 3.19Å; T5-D109 HydrophobicContact CG2-CB 4.33Å; T5-D109 VanDerWaalsContact OG1-CB 3.31Å; T5-D109 WeakPolarHBondContact OG1-CB 3.31Å; T5-D109 PolarHBondContact OG1-OD2 3.13Å |
| 6 | T | 69.3 | Low | 70.1 | Confident | 102 Ų | 102 | 131.4 Ų | 131.4 | 63% | 0.626 | 73% | 0.729 | S | S | * | * | | | trans | -114.6 | 118.4 | 172.8 | -57.6 | 0 | 0 | 0 | 0 | 108.1 | K8 | T6-K8 PolarHBondContact O-N 3.47Š|
| 7 | F | 66.8 | Low | 69.5 | Low | 95 Ų | 95 | 129 Ų | 129 | 42% | 0.417 | 72% | 0.724 | S | S | . | * | | | trans | -79.5 | 127.1 | -178.6 | -88.1 | -131.5 | 0 | 0 | 0 | 109.8 | T5 N107 V108 D109 | T5-F7 WeakPolarHBondContact OG1-CD2 3.49Å; T5-F7 VanDerWaalsContact OG1-CE2 3.27Å; T5-F7 WeakPolarHBondContact OG1-CE2 2.85Å; F7-N107 WeakPolarHBondContact CB-OD1 3.39Å; F7-N107 VanDerWaalsContact CD1-OD1 3.29Å; F7-N107 WeakPolarHBondContact CD1-OD1 3.48Å; F7-N107 HydrophobicContact CD2-CB 4.25Å; F7-N107 WeakPolarHBondContact CD2-ND2 3.46Å; F7-N107 WeakPolarHBondContact CD2-OD1 3.38Å; F7-N107 HydrophobicContact CE2-CB 4.44Å; F7-N107 WeakPolarHBondContact CE2-OD1 3.31Å; F7-N107 WeakPolarHBondContact CG-ND2 2.86Å; F7-N107 WeakPolarHBondContact CG-OD1 3.27Å; F7-N107 PolarHBondContact N-ND2 3.16Å; F7-N107 VanDerWaalsContact N-ND2 3.16Å; F7-V108 VanDerWaalsContact CZ-N 3.35Å; F7-V108 WeakPolarHBondContact CZ-O 2.8Å; F7-D109 WeakPolarHBondContact CD2-OD2 3.49Å; F7-D109 HydrophobicContact CE2-CB 3.88Å; F7-D109 WeakPolarHBondContact CE2-OD1 3.44Å; F7-D109 WeakPolarHBondContact CE2-OD2 3.39Å; F7-D109 HydrophobicContact CZ-CB 4.2Å; F7-D109 WeakPolarHBondContact CZ-OD1 3.29Å |
| 8 | K | 66.5 | Low | 68.9 | Low | 199 Ų | 199 | 128.1 Ų | 128.1 | 87% | 0.865 | 73% | 0.727 | S | S | * | * | | | trans | -120.1 | 110.6 | 169.3 | -68 | -162.7 | 173.5 | -168.6 | 0 | 107.7 | T6 | T6-K8 PolarHBondContact O-N 3.47Š|
| 9 | G | 68.2 | Low | 68.9 | Low | 77 Ų | 77 | 132.5 Ų | 132.5 | 79% | 0.794 | 73% | 0.731 | S | S | * | * | | | trans | 163.5 | 8.1 | 179.6 | 0 | 0 | 0 | 0 | 0 | 118 | D11 | G9-D11 PolarHBondContact O-N 2.85Š|
| 10 | V | 67.2 | Low | 68.8 | Low | 141 Ų | 141 | 132.7 Ų | 132.7 | 86% | 0.855 | 74% | 0.736 | S | S | * | * | | | trans | -77.5 | 104.8 | 174.1 | -81.7 | 0 | 0 | 0 | 0 | 110.5 | P12 | V10-P12 WeakPolarHBondContact O-CD 3.17Š|
| 11 | D | 69.1 | Low | 68.7 | Low | 89 Ų | 89 | 133.7 Ų | 133.7 | 48% | 0.476 | 74% | 0.739 | S | S | . | * | | | trans | -69.6 | 119.2 | 169.6 | 173.7 | 8.2 | 0 | 0 | 0 | 109.1 | G9 N13 S14 | G9-D11 PolarHBondContact O-N 2.85Å; D11-N13 PolarHBondContact O-N 3.05Å; D11-N13 PolarHBondContact OD1-N 3.36Å; D11-S14 WeakPolarHBondContact O-CB 2.72Å; D11-S14 PolarHBondContact O-N 3.38Å; D11-S14 PolarHBondContact O-OG 3.23Å |
| 12 | P | 68.2 | Low | 69.1 | Low | 122 Ų | 122 | 132.3 Ų | 132.3 | 79% | 0.792 | 72% | 0.721 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -62 | -14.8 | -179.4 | 26.3 | -35.4 | 0 | 0 | 0 | 113.5 | V10 | V10-P12 WeakPolarHBondContact O-CD 3.17Š|
| 13 | N | 70.6 | Confident | 68.5 | Low | 140 Ų | 140 | 130.2 Ų | 130.2 | 75% | 0.749 | 71% | 0.709 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -101.8 | 2 | 176.9 | -61.4 | -68.7 | 0 | 0 | 0 | 113.6 | D11 R15 | D11-N13 PolarHBondContact O-N 3.05Å; D11-N13 PolarHBondContact OD1-N 3.36Å; N13-R15 PolarHBondContact O-N 2.86Å |
| 14 | S | 70.4 | Confident | 68.1 | Low | 78 Ų | 78 | 130 Ų | 130 | 55% | 0.545 | 71% | 0.711 | S | S | . | * | S | Bend | trans | -67.2 | 134.9 | 179.1 | 79.9 | 0 | 0 | 0 | 0 | 110.9 | D11 N16 | D11-S14 WeakPolarHBondContact O-CB 2.72Å; D11-S14 PolarHBondContact O-N 3.38Å; D11-S14 PolarHBondContact O-OG 3.23Å; S14-N16 PolarHBondContact O-N 2.79Å |
| 15 | R | 68.5 | Low | 67.5 | Low | 231 Ų | 231 | 128 Ų | 128 | 87% | 0.872 | 71% | 0.714 | S | S | * | * | | | trans | -57.2 | 121.2 | -174.8 | -159 | 178.2 | -171 | -177.2 | 3.5 | 109.5 | N13 S17 | N13-R15 PolarHBondContact O-N 2.86Å; R15-S17 PolarHBondContact O-N 2.77Å |
| 16 | N | 62 | Low | 67.3 | Low | 143 Ų | 143 | 127.9 Ų | 127.9 | 77% | 0.765 | 72% | 0.723 | S | S | * | * | | | trans | -55.5 | 95.5 | 171.1 | 42.8 | 67.7 | 0 | 0 | 0 | 110.2 | S14 S18 | S14-N16 PolarHBondContact O-N 2.79Å; N16-S18 VanDerWaalsContact C-N 3.26Å; N16-S18 PolarHBondContact O-N 3.11Å |
| 17 | S | 59.8 | Low | 67.2 | Low | 91 Ų | 91 | 126.4 Ų | 126.4 | 64% | 0.636 | 73% | 0.728 | S | S | * | * | | | trans | -76.3 | 86 | 170.9 | 52.5 | 0 | 0 | 0 | 0 | 107.6 | R15 R19 | R15-S17 PolarHBondContact O-N 2.77Å; S17-R19 PolarHBondContact O-N 3.37Å |
| 18 | S | 59.1 | Low | 67.6 | Low | 112 Ų | 112 | 127.9 Ų | 127.9 | 78% | 0.783 | 75% | 0.75 | S | S | * | * | | | trans | -62.1 | 10.3 | 173.7 | 64.3 | 0 | 0 | 0 | 0 | 114.4 | N16 V20 | N16-S18 VanDerWaalsContact C-N 3.26Å; N16-S18 PolarHBondContact O-N 3.11Å; S18-V20 PolarHBondContact O-N 2.75Å; S18-V20 VanDerWaalsContact O-N 3.08Å |
| 19 | R | 68.5 | Low | 68 | Low | 213 Ų | 213 | 125.2 Ų | 125.2 | 80% | 0.804 | 75% | 0.745 | S | S | * | * | S | Bend | trans | -72.1 | 99.7 | 164.4 | -72.1 | -179.1 | 163.3 | -179.5 | -5 | 106.9 | S17 L21 | S17-R19 PolarHBondContact O-N 3.37Å; R19-L21 PolarHBondContact O-N 3.06Å |
| 20 | V | 66.9 | Low | 68.3 | Low | 136 Ų | 136 | 129.2 Ų | 129.2 | 82% | 0.824 | 74% | 0.741 | S | S | * | * | | | trans | -42.2 | 105.4 | 169.9 | -172.3 | 0 | 0 | 0 | 0 | 108.2 | S18 R22 | S18-V20 PolarHBondContact O-N 2.75Å; S18-V20 VanDerWaalsContact O-N 3.08Å; V20-R22 PolarHBondContact O-N 3.42Å; V20-R22 VanDerWaalsContact O-N 3.1Å |
| 21 | L | 67.8 | Low | 68.7 | Low | 153 Ų | 153 | 127.6 Ų | 127.6 | 80% | 0.801 | 74% | 0.736 | S | S | * | * | P | Polyproline II helix | trans | -61.2 | 117.3 | 176.6 | -69.2 | 176.5 | 0 | 0 | 0 | 106 | R19 | R19-L21 PolarHBondContact O-N 3.06Š|
| 22 | R | 71.5 | Confident | 69 | Low | 211 Ų | 211 | 130.7 Ų | 130.7 | 80% | 0.796 | 75% | 0.752 | S | S | * | * | P | Polyproline II helix | trans | -54.2 | 134.8 | 174.8 | -74 | -176.2 | -92.9 | 126.5 | -7.3 | 107.7 | V20 | V20-R22 PolarHBondContact O-N 3.42Å; V20-R22 VanDerWaalsContact O-N 3.1Å |
| 23 | P | 68.7 | Low | 69.1 | Low | 93 Ų | 93 | 128 Ų | 128 | 60% | 0.604 | 75% | 0.747 | S | S | * | * | P | Polyproline II helix | trans | -53.7 | 142.6 | -179.7 | 21.2 | -32.2 | 0 | 0 | 0 | 110 | G25 G26 | P23-G25 PolarHBondContact O-N 2.64Å; P23-G25 VanDerWaalsContact O-N 3.11Å; P23-G26 PolarHBondContact O-N 2.67Å |
| 24 | P | 68.2 | Low | 68.8 | Low | 131 Ų | 131 | 130.4 Ų | 130.4 | 85% | 0.851 | 75% | 0.751 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -51.8 | 121.2 | 170.6 | -20.1 | 30.2 | 0 | 0 | 0 | 108.5 | | |
| 25 | G | 66.7 | Low | 68.5 | Low | 80 Ų | 80 | 134 Ų | 134 | 83% | 0.825 | 76% | 0.764 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 103.9 | 14.5 | -175.3 | 0 | 0 | 0 | 0 | 0 | 116.8 | P23 | P23-G25 PolarHBondContact O-N 2.64Å; P23-G25 VanDerWaalsContact O-N 3.11Å |
| 26 | G | 69.5 | Low | 68.4 | Low | 49 Ų | 49 | 130.5 Ų | 130.5 | 51% | 0.505 | 76% | 0.757 | S | S | . | * | | | trans | 50.2 | 101.3 | 150.8 | 0 | 0 | 0 | 0 | 0 | 118.1 | P23 S28 | P23-G26 PolarHBondContact O-N 2.67Å; G26-S28 PolarHBondContact O-N 3.1Å; G26-S28 VanDerWaalsContact O-N 3.16Å |
| 27 | G | 66.1 | Low | 68.5 | Low | 70 Ų | 70 | 128.2 Ų | 128.2 | 72% | 0.722 | 75% | 0.75 | S | S | * | * | | | trans | 58.3 | 36.7 | 148.3 | 0 | 0 | 0 | 0 | 0 | 117.6 | N29 | G27-N29 PolarHBondContact O-N 3.12Å; G27-N29 VanDerWaalsContact O-N 3.13Å |
| 28 | S | 75.8 | Confident | 68.7 | Low | 127 Ų | 127 | 130.2 Ų | 130.2 | 89% | 0.888 | 76% | 0.759 | S | S | * | * | | | trans | -62.8 | 114.3 | 175.4 | -146.1 | 0 | 0 | 0 | 0 | 110.2 | G26 | G26-S28 PolarHBondContact O-N 3.1Å; G26-S28 VanDerWaalsContact O-N 3.16Å |
| 29 | N | 76.3 | Confident | 68.9 | Low | 142 Ų | 142 | 133.1 Ų | 133.1 | 76% | 0.759 | 76% | 0.76 | S | S | * | * | | | trans | -122.5 | 125.1 | 176.9 | -170.1 | 17.8 | 0 | 0 | 0 | 107.8 | G27 | G27-N29 PolarHBondContact O-N 3.12Å; G27-N29 VanDerWaalsContact O-N 3.13Å |
| 30 | F | 73.7 | Confident | 68.7 | Low | 161 Ų | 161 | 130.9 Ų | 130.9 | 71% | 0.706 | 76% | 0.759 | S | S | * | * | | | trans | -102.1 | 128.1 | 172.8 | 63.4 | -88.6 | 0 | 0 | 0 | 109 | L32 | F30-L32 HydrophobicContact CD2-CD2 3.85Å; F30-L32 HydrophobicContact CD2-CG 3.85Å; F30-L32 HydrophobicContact CE2-CD1 4.06Å; F30-L32 HydrophobicContact CE2-CD2 4.12Å; F30-L32 HydrophobicContact CE2-CG 3.86Å |
| 31 | S | 76.2 | Confident | 68.6 | Low | 108 Ų | 108 | 129.5 Ų | 129.5 | 76% | 0.755 | 75% | 0.752 | S | S | * | * | | | trans | -93.6 | 116.2 | 169.9 | -60.9 | 0 | 0 | 0 | 0 | 108.1 | G33 | S31-G33 PolarHBondContact O-N 3.47Š|
| 32 | L | 74.5 | Confident | 68.5 | Low | 153 Ų | 153 | 127.8 Ų | 127.8 | 80% | 0.801 | 75% | 0.748 | S | S | * | * | | | trans | -79.1 | 79.2 | 164.1 | -59.1 | 179.1 | 0 | 0 | 0 | 107.1 | F30 F34 | F30-L32 HydrophobicContact CD2-CD2 3.85Å; F30-L32 HydrophobicContact CD2-CG 3.85Å; F30-L32 HydrophobicContact CE2-CD1 4.06Å; F30-L32 HydrophobicContact CE2-CD2 4.12Å; F30-L32 HydrophobicContact CE2-CG 3.86Å; L32-F34 PolarHBondContact O-N 3.07Å; L32-F34 VanDerWaalsContact O-N 3.13Å |
| 33 | G | 69.9 | Low | 68.5 | Low | 67 Ų | 67 | 128 Ų | 128 | 69% | 0.691 | 75% | 0.749 | S | S | * | * | | | trans | -60.7 | 114.7 | 174.1 | 0 | 0 | 0 | 0 | 0 | 109 | S31 D35 | S31-G33 PolarHBondContact O-N 3.47Å; G33-D35 PolarHBondContact O-N 3.17Å; G33-D35 VanDerWaalsContact O-N 3.12Å |
| 34 | F | 65.2 | Low | 68.7 | Low | 190 Ų | 190 | 131.5 Ų | 131.5 | 83% | 0.833 | 75% | 0.75 | S | S | * | * | | | trans | -81.6 | 72.4 | 161 | -153 | -87.2 | 0 | 0 | 0 | 106.5 | L32 | L32-F34 PolarHBondContact O-N 3.07Å; L32-F34 VanDerWaalsContact O-N 3.13Å |
| 35 | D | 64.3 | Low | 68.9 | Low | 152 Ų | 152 | 131 Ų | 131 | 81% | 0.813 | 74% | 0.74 | S | S | * | * | | | trans | -71.4 | 129.4 | 161.2 | -160.2 | 21.2 | 0 | 0 | 0 | 106 | G33 | G33-D35 PolarHBondContact O-N 3.17Å; G33-D35 VanDerWaalsContact O-N 3.12Å |
| 36 | E | 65.5 | Low | 69.4 | Low | 158 Ų | 158 | 137.5 Ų | 137.5 | 74% | 0.738 | 75% | 0.746 | S | S | * | * | | | trans | -47.4 | 127.4 | -174.1 | -180 | -178.6 | 166.9 | 0 | 0 | 110.4 | T38 | E36-T38 PolarHBondContact O-N 2.87Š|
| 37 | P | 64.2 | Low | 70 | Confident | 96 Ų | 96 | 144.3 Ų | 144.3 | 62% | 0.623 | 77% | 0.767 | S | S | * | * | | | trans | -67.2 | 101.8 | 177.7 | 26.9 | -31.9 | 0 | 0 | 0 | 108.5 | E39 | P37-E39 PolarHBondContact O-N 2.8Š|
| 38 | T | 63.4 | Low | 70.6 | Confident | 132 Ų | 132 | 144.1 Ų | 144.1 | 81% | 0.81 | 76% | 0.758 | S | S | * | * | | | trans | -45.8 | 114 | 163.7 | -52.9 | 0 | 0 | 0 | 0 | 107.7 | E36 Q40 | E36-T38 PolarHBondContact O-N 2.87Å; T38-Q40 PolarHBondContact O-N 3.24Å |
| 39 | E | 63.4 | Low | 70.7 | Confident | 173 Ų | 173 | 142.6 Ų | 142.6 | 81% | 0.808 | 75% | 0.748 | S | S | * | * | | | trans | -47.4 | 105.5 | -172.2 | -164.4 | -156.3 | 178 | 0 | 0 | 110.4 | P37 | P37-E39 PolarHBondContact O-N 2.8Š|
| 40 | Q | 64.7 | Low | 70.7 | Confident | 166 Ų | 166 | 139.8 Ų | 139.8 | 78% | 0.776 | 74% | 0.74 | S | S | * | * | | | trans | -76.8 | 132.1 | -178 | -156.1 | 175.6 | 46.3 | 0 | 0 | 107.8 | T38 V42 | T38-Q40 PolarHBondContact O-N 3.24Å; Q40-V42 PolarHBondContact O-N 2.88Å |
| 41 | P | 65 | Low | 71 | Confident | 107 Ų | 107 | 138.4 Ų | 138.4 | 70% | 0.695 | 74% | 0.738 | S | S | * | * | | | trans | -56 | 109.3 | -178.7 | -24 | 31.2 | 0 | 0 | 0 | 110.6 | R43 | P41-R43 VanDerWaalsContact C-N 3.26Å; P41-R43 PolarHBondContact O-N 3.13Å |
| 42 | V | 66.7 | Low | 71.3 | Confident | 117 Ų | 117 | 143 Ų | 143 | 71% | 0.709 | 75% | 0.745 | S | S | * | * | | | trans | -69.7 | 84.2 | -178.3 | -174.1 | 0 | 0 | 0 | 0 | 108.6 | Q40 R44 | Q40-V42 PolarHBondContact O-N 2.88Å; V42-R44 PolarHBondContact O-N 2.99Å; V42-R44 VanDerWaalsContact O-N 3.17Å |
| 43 | R | 70.2 | Confident | 71.3 | Confident | 215 Ų | 215 | 137.8 Ų | 137.8 | 81% | 0.811 | 73% | 0.728 | S | S | * | * | | | trans | -66.7 | 112.9 | 167.7 | -82.9 | -178 | -93.6 | 164.5 | -7.2 | 107.9 | P41 N45 | P41-R43 VanDerWaalsContact C-N 3.26Å; P41-R43 PolarHBondContact O-N 3.13Å; R43-N45 PolarHBondContact O-N 3.19Å; R43-N45 VanDerWaalsContact O-N 3.07Å |
| 44 | R | 73.8 | Confident | 71.7 | Confident | 167 Ų | 167 | 140.4 Ų | 140.4 | 63% | 0.63 | 73% | 0.73 | S | S | * | * | | | trans | -59.9 | 108.1 | 175.1 | -60.2 | -77.3 | -173 | 97.5 | -7.5 | 109.3 | V42 K46 E56 | V42-R44 PolarHBondContact O-N 2.99Å; V42-R44 VanDerWaalsContact O-N 3.17Å; R44-K46 PolarHBondContact O-N 3.08Å; R44-E56 IonicContact CZ-OE1 2.93Å; R44-E56 IonicContact CZ-OE2 3.11Å; R44-E56 IonicContact NE-OE2 3.58Å; R44-E56 IonicContact NH1-OE1 2.64Å; R44-E56 PolarHBondContact NH1-OE1 3.06Å; R44-E56 IonicContact NH1-OE2 3.06Å; R44-E56 PolarHBondContact NH1-OE2 2.99Å; R44-E56 IonicContact NH2-OE1 2.67Å; R44-E56 PolarHBondContact NH2-OE1 3.25Å; R44-E56 IonicContact NH2-OE2 3.42Å; R44-E56 PolarHBondContact NH2-OE2 2.85Å |
| 45 | N | 71.9 | Confident | 71.9 | Confident | 121 Ų | 121 | 137 Ų | 137 | 65% | 0.647 | 73% | 0.728 | S | S | * | * | | | trans | -80 | 113.5 | 174.1 | -72.9 | -34.5 | 0 | 0 | 0 | 109.7 | R43 M47 A48 | R43-N45 PolarHBondContact O-N 3.19Å; R43-N45 VanDerWaalsContact O-N 3.07Å; N45-M47 PolarHBondContact O-N 2.94Å; N45-M47 VanDerWaalsContact O-N 3.12Å; N45-A48 HydrophobicContact CB-CB 3.58Å; N45-A48 PolarHBondContact O-N 2.82Å; N45-A48 VanDerWaalsContact O-N 3.1Å |
| 46 | K | 77.3 | Confident | 72.1 | Confident | 216 Ų | 216 | 134.4 Ų | 134.4 | 94% | 0.939 | 71% | 0.711 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -64.5 | -16.1 | -176.9 | -57.3 | -178.7 | 85.9 | -178.9 | 0 | 114.7 | R44 | R44-K46 PolarHBondContact O-N 3.08Š|
| 47 | M | 82.9 | Confident | 71.9 | Confident | 192 Ų | 192 | 135.9 Ų | 135.9 | 95% | 0.946 | 72% | 0.718 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -108.5 | -0.2 | 178.2 | -62.2 | -173.9 | -66.9 | 0 | 0 | 113 | N45 | N45-M47 PolarHBondContact O-N 2.94Å; N45-M47 VanDerWaalsContact O-N 3.12Å |
| 48 | A | 78.3 | Confident | 71.7 | Confident | 66 Ų | 66 | 136 Ų | 136 | 55% | 0.545 | 71% | 0.713 | S | S | . | * | | | trans | -79.2 | 128.8 | 177.1 | 0 | 0 | 0 | 0 | 0 | 109.5 | N45 | N45-A48 HydrophobicContact CB-CB 3.58Å; N45-A48 PolarHBondContact O-N 2.82Å; N45-A48 VanDerWaalsContact O-N 3.1Å |
| 49 | S | 78 | Confident | 71.7 | Confident | 95 Ų | 95 | 134.4 Ų | 134.4 | 66% | 0.664 | 71% | 0.705 | S | S | * | * | | | trans | -83.1 | 122.2 | 173.4 | 62.1 | 0 | 0 | 0 | 0 | 110.2 | I51 | S49-I51 PolarHBondContact O-N 3.03Š|
| 50 | S | 75.1 | Confident | 71.4 | Confident | 84 Ų | 84 | 131.3 Ų | 131.3 | 59% | 0.587 | 70% | 0.7 | S | S | * | * | | | trans | -94.5 | 66.9 | 172.2 | -169.4 | 0 | 0 | 0 | 0 | 110.2 | G53 | S50-G53 VanDerWaalsContact OG-CA 3.31Å; S50-G53 WeakPolarHBondContact OG-CA 3.32Å |
| 51 | I | 80.3 | Confident | 71 | Confident | 132 Ų | 132 | 129 Ų | 129 | 68% | 0.677 | 70% | 0.702 | S | S | * | * | S | Bend | trans | -74.5 | -34.5 | -178 | -63.9 | 170.1 | 0 | 0 | 0 | 111.2 | S49 | S49-I51 PolarHBondContact O-N 3.03Š|
| 52 | F | 82.2 | Confident | 70.3 | Confident | 205 Ų | 205 | 135.4 Ų | 135.4 | 90% | 0.899 | 71% | 0.712 | S | S | * | * | S | Bend | trans | -112.7 | 3.3 | 179.1 | -58.4 | -71.1 | 0 | 0 | 0 | 113.5 | | |
| 53 | G | 75.9 | Confident | 69.5 | Low | 43 Ų | 43 | 133.4 Ų | 133.4 | 44% | 0.443 | 71% | 0.708 | S | S | . | * | S | Bend | trans | -72.7 | 166.4 | 175.2 | 0 | 0 | 0 | 0 | 0 | 111.1 | S50 | S50-G53 VanDerWaalsContact OG-CA 3.31Å; S50-G53 WeakPolarHBondContact OG-CA 3.32Å |
| 54 | T | 77.2 | Confident | 68.5 | Low | 121 Ų | 121 | 132.2 Ų | 132.2 | 74% | 0.742 | 71% | 0.709 | S | S | * | * | | | trans | -55.3 | 145.2 | 167.2 | 48 | 0 | 0 | 0 | 0 | 108.9 | E56 | T54-E56 VanDerWaalsContact C-N 3.32Å; T54-E56 PolarHBondContact O-N 2.93Å |
| 55 | P | 70.1 | Confident | 67.1 | Low | 120 Ų | 120 | 130.6 Ų | 130.6 | 78% | 0.779 | 72% | 0.723 | S | S | * | * | | | trans | -58.1 | 104.1 | 171.4 | 25.1 | -32.2 | 0 | 0 | 0 | 106.8 | E57 | P55-E57 PolarHBondContact O-N 3.12Å; P55-E57 VanDerWaalsContact O-N 3.11Å |
| 56 | E | 69 | Low | 65.9 | Low | 97 Ų | 97 | 129.2 Ų | 129.2 | 45% | 0.453 | 73% | 0.728 | S | S | . | * | | | trans | -54.3 | 120.9 | 174.8 | 166 | 91.3 | -137.3 | 0 | 0 | 106.9 | R44 T54 N58 | R44-E56 IonicContact CZ-OE1 2.93Å; R44-E56 IonicContact CZ-OE2 3.11Å; R44-E56 IonicContact NE-OE2 3.58Å; R44-E56 IonicContact NH1-OE1 2.64Å; R44-E56 PolarHBondContact NH1-OE1 3.06Å; R44-E56 IonicContact NH1-OE2 3.06Å; R44-E56 PolarHBondContact NH1-OE2 2.99Å; R44-E56 IonicContact NH2-OE1 2.67Å; R44-E56 PolarHBondContact NH2-OE1 3.25Å; R44-E56 IonicContact NH2-OE2 3.42Å; R44-E56 PolarHBondContact NH2-OE2 2.85Å; T54-E56 VanDerWaalsContact C-N 3.32Å; T54-E56 PolarHBondContact O-N 2.93Å; E56-N58 HydrophobicContact CG-CB 3.82Å; E56-N58 PolarHBondContact O-N 3.16Å |
| 57 | E | 59.7 | Low | 64.2 | Low | 189 Ų | 189 | 121.9 Ų | 121.9 | 88% | 0.883 | 71% | 0.714 | S | S | * | * | | | trans | -69.4 | 44.9 | 176.3 | -49.4 | 163.3 | -144.5 | 0 | 0 | 110.9 | P55 | P55-E57 PolarHBondContact O-N 3.12Å; P55-E57 VanDerWaalsContact O-N 3.11Å |
| 58 | N | 60.1 | Low | 62.3 | Low | 98 Ų | 98 | 117.9 Ų | 117.9 | 52% | 0.524 | 71% | 0.712 | S | S | . | * | | | trans | -103.8 | 106.5 | 169.7 | -152.3 | -97.7 | 0 | 0 | 0 | 106.5 | E56 | E56-N58 HydrophobicContact CG-CB 3.82Å; E56-N58 PolarHBondContact O-N 3.16Å |
| 59 | P | 63.6 | Low | 61 | Low | 99 Ų | 99 | 123.9 Ų | 123.9 | 64% | 0.643 | 73% | 0.726 | S | S | * | * | | | trans | -56.6 | 132 | 173.7 | 25.1 | -32.4 | 0 | 0 | 0 | 107.2 | S61 | P59-S61 PolarHBondContact O-N 3.04Š|
| 60 | P | 56.6 | Low | 59.9 | Low | 108 Ų | 108 | 124.5 Ų | 124.5 | 70% | 0.701 | 73% | 0.729 | S | S | * | * | | | trans | -57.3 | 102 | 178.7 | 20.1 | -30.5 | 0 | 0 | 0 | 108.9 | W62 A63 | P60-W62 PolarHBondContact O-N 3.29Å; P60-A63 PolarHBondContact O-N 3.38Å |
| 61 | S | 57.9 | Low | 58.4 | Low | 117 Ų | 117 | 126.1 Ų | 126.1 | 82% | 0.818 | 74% | 0.741 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -69.7 | 13.5 | -177.7 | 65.3 | 0 | 0 | 0 | 0 | 113.3 | P59 | P59-S61 PolarHBondContact O-N 3.04Š|
| 62 | W | 49.4 | Very low | 56.6 | Low | 241 Ų | 241 | 123.5 Ų | 123.5 | 91% | 0.913 | 75% | 0.747 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -96.4 | -4.9 | 178.2 | -165.7 | -119.8 | 0 | 0 | 0 | 113.3 | P60 K64 | P60-W62 PolarHBondContact O-N 3.29Å; W62-K64 PolarHBondContact O-N 3.44Å |
| 63 | A | 51.3 | Low | 54.8 | Low | 76 Ų | 76 | 117.4 Ų | 117.4 | 63% | 0.628 | 74% | 0.741 | S | S | * | * | S | Bend | trans | -88.1 | 91.6 | 175.3 | 0 | 0 | 0 | 0 | 0 | 111.7 | P60 | P60-A63 PolarHBondContact O-N 3.38Š|
| 64 | K | 48.9 | Very low | 53.7 | Low | 190 Ų | 190 | 125.2 Ų | 125.2 | 83% | 0.826 | 76% | 0.758 | S | S | * | * | | | | 64.4 | 114.1 | 128.2 | -61.2 | 177.3 | 178.5 | -177.4 | 0 | 117.9 | W62 A66 | W62-K64 PolarHBondContact O-N 3.44Å; K64-A66 PolarHBondContact O-N 2.81Å |
| 65 | S | 42.8 | Very low | 52.2 | Low | 133 Ų | 133 | 125.8 Ų | 125.8 | 93% | 0.93 | 75% | 0.752 | S | S | * | * | | | trans | -39.1 | 109.3 | 147.6 | -50.8 | 0 | 0 | 0 | 0 | 111.5 | | |
| 66 | A | 46.8 | Very low | 50.9 | Low | 91 Ų | 91 | 127.9 Ų | 127.9 | 75% | 0.752 | 76% | 0.757 | S | S | * | * | | | trans | -154.6 | 104.3 | 160.1 | 0 | 0 | 0 | 0 | 0 | 107 | K64 | K64-A66 PolarHBondContact O-N 2.81Š|
| 67 | G | 41.9 | Very low | 50.3 | Low | 62 Ų | 62 | 127.8 Ų | 127.8 | 64% | 0.639 | 77% | 0.772 | S | S | * | * | | | trans | -49.9 | 141.6 | -174.9 | 0 | 0 | 0 | 0 | 0 | 113 | K69 | G67-K69 VanDerWaalsContact C-N 3.25Å; G67-K69 PolarHBondContact O-N 3.1Å |
| 68 | A | 44.3 | Very low | 49.4 | Very low | 108 Ų | 108 | 127.6 Ų | 127.6 | 89% | 0.893 | 77% | 0.771 | S | S | * | * | | | trans | -56.9 | 94.3 | 158.4 | 0 | 0 | 0 | 0 | 0 | 108 | S70 | A68-S70 PolarHBondContact O-N 2.86Š|
| 69 | K | 49.8 | Very low | 49.2 | Very low | 193 Ų | 193 | 128.3 Ų | 128.3 | 84% | 0.839 | 78% | 0.784 | S | S | * | * | | | trans | -85.1 | 96.4 | 167.6 | -49.4 | -175.1 | -176 | -176.6 | 0 | 106.5 | G67 S71 | G67-K69 VanDerWaalsContact C-N 3.25Å; G67-K69 PolarHBondContact O-N 3.1Å; K69-S71 PolarHBondContact O-N 3.11Å |
| 70 | S | 54.3 | Low | 48.6 | Very low | 107 Ų | 107 | 129 Ų | 129 | 75% | 0.748 | 79% | 0.791 | S | S | * | * | | | trans | -59.5 | 126.9 | 148.3 | 45.3 | 0 | 0 | 0 | 0 | 107.8 | A68 | A68-S70 PolarHBondContact O-N 2.86Š|
| 71 | S | 45.3 | Very low | 48.2 | Very low | 118 Ų | 118 | 127.5 Ų | 127.5 | 83% | 0.825 | 80% | 0.795 | S | S | * | * | S | Bend | trans | 36.4 | 106 | 158.9 | 67.2 | 0 | 0 | 0 | 0 | 118.4 | K69 | K69-S71 PolarHBondContact O-N 3.11Š|
| 72 | G | 40.9 | Very low | 48.1 | Very low | 78 Ų | 78 | 127.8 Ų | 127.8 | 80% | 0.804 | 79% | 0.794 | S | S | * | * | | | trans | 168.2 | 108 | 157.8 | 0 | 0 | 0 | 0 | 0 | 114.6 | | |
| 73 | G | 44.2 | Very low | 48.1 | Very low | 76 Ų | 76 | 124.8 Ų | 124.8 | 78% | 0.784 | 79% | 0.79 | S | S | * | * | | | trans | 91.8 | 101.1 | 143.5 | 0 | 0 | 0 | 0 | 0 | 119.1 | | |
| 74 | R | 53.8 | Low | 48.2 | Very low | 208 Ų | 208 | 132 Ų | 132 | 79% | 0.785 | 80% | 0.801 | S | S | * | * | | | | 66.3 | 127.3 | 115.9 | -158 | -179 | 165.8 | -157.5 | -20.3 | 121.3 | | |
| 75 | E | 45.4 | Very low | 48.8 | Very low | 133 Ų | 133 | 134.2 Ų | 134.2 | 62% | 0.621 | 81% | 0.805 | S | S | * | * | | | trans | 58.4 | 111.9 | 152.5 | 77.8 | -151.1 | 142.8 | 0 | 0 | 119.1 | | |
| 76 | D | 42.8 | Very low | 48.8 | Very low | 164 Ų | 164 | 134.4 Ų | 134.4 | 88% | 0.877 | 80% | 0.795 | S | S | * | * | | | | 100.4 | 123.1 | 77.9 | -170.8 | 41.5 | 0 | 0 | 0 | 110.5 | | |
| 77 | A | 56.4 | Low | 48.8 | Very low | 95 Ų | 95 | 135.8 Ų | 135.8 | 79% | 0.785 | 80% | 0.799 | S | S | * | * | | | trans | 153.7 | 100.5 | 156.6 | 0 | 0 | 0 | 0 | 0 | 112.5 | | |
| 78 | E | 41.4 | Very low | 49.7 | Very low | 185 Ų | 185 | 138.5 Ų | 138.5 | 86% | 0.864 | 81% | 0.808 | S | S | * | * | | | trans | -66.7 | 148.7 | 164.1 | -179.4 | -177.4 | 97.2 | 0 | 0 | 112.1 | | |
| 79 | S | 54.7 | Low | 49.8 | Very low | 112 Ų | 112 | 142.8 Ų | 142.8 | 78% | 0.783 | 81% | 0.81 | S | S | * | * | | | trans | -178 | 104.6 | 145.8 | -79.8 | 0 | 0 | 0 | 0 | 115.1 | | |
| 80 | S | 51.3 | Low | 50.2 | Low | 113 Ų | 113 | 138.6 Ų | 138.6 | 79% | 0.79 | 81% | 0.811 | S | S | * | * | | | | 51.1 | 111.1 | 128.4 | 68.2 | 0 | 0 | 0 | 0 | 125.2 | | |
| 81 | G | 49.6 | Very low | 50.6 | Low | 77 Ų | 77 | 140.9 Ų | 140.9 | 79% | 0.794 | 82% | 0.815 | S | S | * | * | | | trans | 31 | -170.4 | 135.9 | 0 | 0 | 0 | 0 | 0 | 124.4 | | |
| 82 | P | 55.2 | Low | 51 | Low | 123 Ų | 123 | 140.4 Ų | 140.4 | 80% | 0.799 | 81% | 0.812 | S | S | * | * | | | cis | -144.8 | 160.4 | -5.3 | 41.1 | -20.6 | 0 | 0 | 0 | 118.4 | | |
| 83 | Q | 49.3 | Very low | 51.6 | Low | 178 Ų | 178 | 139.9 Ų | 139.9 | 83% | 0.832 | 81% | 0.806 | S | S | * | * | | | | 65.5 | 111 | 129.9 | -158 | 169.4 | -64 | 0 | 0 | 126.2 | | |
| 84 | R | 52.6 | Low | 52.6 | Low | 227 Ų | 227 | 143.7 Ų | 143.7 | 86% | 0.857 | 81% | 0.809 | S | S | * | * | | | trans | -5.3 | 149.7 | 145.8 | -43.8 | -177.2 | -151.1 | -114.1 | 3.1 | 121.4 | | |
| 85 | R | 62.5 | Low | 52.3 | Low | 237 Ų | 237 | 143.4 Ų | 143.4 | 89% | 0.894 | 81% | 0.814 | S | S | * | * | | | | -171.5 | 163.8 | 128.6 | -99.9 | 179.3 | -57.8 | 134.8 | 0.3 | 112.9 | | |
| 86 | N | 43.1 | Very low | 53.2 | Low | 138 Ų | 138 | 145.3 Ų | 145.3 | 74% | 0.738 | 83% | 0.827 | S | S | * | * | | | trans | -133.7 | 175.5 | -145.9 | 34.1 | -46.4 | 0 | 0 | 0 | 113.3 | | |
| 87 | S | 47.2 | Very low | 53.5 | Low | 119 Ų | 119 | 143.3 Ų | 143.3 | 83% | 0.832 | 82% | 0.816 | S | S | * | * | | | trans | 89.2 | 143.3 | 168.5 | 71.7 | 0 | 0 | 0 | 0 | 117.4 | | |
| 88 | S | 59.3 | Low | 53.5 | Low | 119 Ų | 119 | 146.1 Ų | 146.1 | 83% | 0.832 | 82% | 0.818 | S | S | * | * | | | cis | -161.5 | 159.2 | 36.7 | 53.6 | 0 | 0 | 0 | 0 | 114.9 | | |
| 89 | E | 47.8 | Very low | 53.9 | Low | 198 Ų | 198 | 146.7 Ų | 146.7 | 93% | 0.925 | 82% | 0.817 | S | S | * | * | | | trans | -80 | 150 | 177.7 | -63.6 | 162.8 | 88.4 | 0 | 0 | 115.3 | | |
| 90 | A | 56.3 | Low | 53.4 | Low | 105 Ų | 105 | 145 Ų | 145 | 87% | 0.868 | 82% | 0.818 | S | S | * | * | | | trans | 175.6 | 139.7 | 154.2 | 0 | 0 | 0 | 0 | 0 | 106.4 | | |
| 91 | N | 64.2 | Low | 53.3 | Low | 155 Ų | 155 | 149.5 Ų | 149.5 | 83% | 0.829 | 83% | 0.826 | S | S | * | * | | | cis | -169.3 | 151.9 | 32.4 | 177.6 | 22.1 | 0 | 0 | 0 | 107.9 | | |
| 92 | S | 52.7 | Low | 53.5 | Low | 109 Ų | 109 | 149 Ų | 149 | 76% | 0.762 | 82% | 0.822 | S | S | * | * | | | trans | -107 | 154.5 | -169.9 | -51.6 | 0 | 0 | 0 | 0 | 112.9 | | |
| 93 | G | 53.1 | Low | 53.4 | Low | 66 Ų | 66 | 150.3 Ų | 150.3 | 68% | 0.68 | 82% | 0.822 | S | S | * | * | | | trans | 81.5 | 139.5 | 165.1 | 0 | 0 | 0 | 0 | 0 | 114.1 | | |
| 94 | D | 66.7 | Low | 53.7 | Low | 156 Ų | 156 | 147.9 Ų | 147.9 | 83% | 0.834 | 82% | 0.819 | S | S | * | * | | | cis | -152.3 | 138.8 | 41.5 | -72.2 | -33.3 | 0 | 0 | 0 | 112.1 | | |
| 95 | F | 47.5 | Very low | 53.4 | Low | 203 Ų | 203 | 145.5 Ų | 145.5 | 89% | 0.89 | 82% | 0.817 | S | S | * | * | | | trans | -96.4 | 114.2 | 166.7 | -113.2 | -99.7 | 0 | 0 | 0 | 108 | | |
| 96 | L | 63.9 | Low | 52.8 | Low | 172 Ų | 172 | 142.4 Ų | 142.4 | 90% | 0.901 | 81% | 0.813 | S | S | * | * | | | trans | -123.5 | 94.5 | 157.2 | -83.8 | 153.8 | 0 | 0 | 0 | 106.7 | | |
| 97 | D | 48 | Very low | 53.2 | Low | 122 Ų | 122 | 139 Ų | 139 | 65% | 0.652 | 79% | 0.794 | S | S | * | * | | | trans | -60.8 | 168.6 | 165.7 | -169.3 | 13.2 | 0 | 0 | 0 | 110.3 | | |
| 98 | L | 57.3 | Low | 53.5 | Low | 155 Ų | 155 | 138.5 Ų | 138.5 | 81% | 0.812 | 79% | 0.786 | S | S | * | * | | | trans | 110.3 | 69.8 | 169.9 | -57.2 | 138.8 | 0 | 0 | 0 | 116 | | |
| 99 | K | 49.4 | Very low | 53.2 | Low | 196 Ų | 196 | 137.1 Ų | 137.1 | 85% | 0.852 | 77% | 0.769 | S | S | * | * | | | | 44.6 | 121.1 | 113.2 | -69.7 | -91.9 | -82.3 | -167.4 | 0 | 118.8 | | |
| 100 | G | 45 | Very low | 53.4 | Low | 78 Ų | 78 | 133.4 Ų | 133.4 | 80% | 0.804 | 76% | 0.76 | S | S | * | * | | | | 117.6 | 91.6 | 112.2 | 0 | 0 | 0 | 0 | 0 | 116.6 | | |
| 101 | E | 48.3 | Very low | 53.6 | Low | 206 Ų | 206 | 136 Ų | 136 | 96% | 0.963 | 76% | 0.76 | S | S | * | * | | | trans | -66 | 154.6 | 164.9 | 177.6 | 146.4 | 80.2 | 0 | 0 | 113.2 | | |
| 102 | G | 53.6 | Low | 53.1 | Low | 68 Ų | 68 | 135.4 Ų | 135.4 | 70% | 0.701 | 76% | 0.756 | S | S | * | * | | | trans | 128.8 | 87.1 | 140.1 | 0 | 0 | 0 | 0 | 0 | 117.2 | | |
| 103 | D | 53.2 | Low | 52.8 | Low | 149 Ų | 149 | 138.6 Ų | 138.6 | 80% | 0.797 | 76% | 0.759 | S | S | * | * | | | trans | -43.3 | 149.7 | 141.8 | -165.6 | 36.5 | 0 | 0 | 0 | 109.5 | | |
| 104 | V | 55.5 | Low | 52.4 | Low | 128 Ų | 128 | 139.5 Ų | 139.5 | 78% | 0.776 | 76% | 0.76 | S | S | * | * | | | | -175.9 | 155.6 | 66.8 | -159.2 | 0 | 0 | 0 | 0 | 109.9 | | |
| 105 | H | 47 | Very low | 51.5 | Low | 177 Ų | 177 | 137.3 Ų | 137.3 | 82% | 0.819 | 76% | 0.757 | S | S | * | * | | | trans | -90.8 | 152 | 177.4 | -169.8 | -141.3 | 0 | 0 | 0 | 112.8 | | |
| 106 | E | 50.2 | Low | 51.4 | Low | 172 Ų | 172 | 135.9 Ų | 135.9 | 80% | 0.804 | 76% | 0.757 | S | S | * | * | | | trans | -146.6 | 162.8 | 166.9 | 72.3 | 176.3 | 178.8 | 0 | 0 | 114.8 | | |
| 107 | N | 51.1 | Low | 50.8 | Low | 65 Ų | 65 | 131.3 Ų | 131.3 | 35% | 0.348 | 75% | 0.752 | S | S | . | * | | | trans | -142.9 | 141.2 | -152.2 | -162 | 39.3 | 0 | 0 | 0 | 110.2 | T5 F7 | T5-N107 PolarHBondContact O-ND2 3.19Å; F7-N107 WeakPolarHBondContact CB-OD1 3.39Å; F7-N107 VanDerWaalsContact CD1-OD1 3.29Å; F7-N107 WeakPolarHBondContact CD1-OD1 3.48Å; F7-N107 HydrophobicContact CD2-CB 4.25Å; F7-N107 WeakPolarHBondContact CD2-ND2 3.46Å; F7-N107 WeakPolarHBondContact CD2-OD1 3.38Å; F7-N107 HydrophobicContact CE2-CB 4.44Å; F7-N107 WeakPolarHBondContact CE2-OD1 3.31Å; F7-N107 WeakPolarHBondContact CG-ND2 2.86Å; F7-N107 WeakPolarHBondContact CG-OD1 3.27Å; F7-N107 PolarHBondContact N-ND2 3.16Å; F7-N107 VanDerWaalsContact N-ND2 3.16Å |
| 108 | V | 54 | Low | 50.6 | Low | 109 Ų | 109 | 134.1 Ų | 134.1 | 66% | 0.661 | 76% | 0.761 | S | S | * | * | | | trans | -142.5 | 99.4 | -171.4 | -178.2 | 0 | 0 | 0 | 0 | 116.9 | F7 | F7-V108 VanDerWaalsContact CZ-N 3.35Å; F7-V108 WeakPolarHBondContact CZ-O 2.8Å |
| 109 | D | 52 | Low | 50.3 | Low | 90 Ų | 90 | 132.2 Ų | 132.2 | 48% | 0.481 | 76% | 0.761 | S | S | . | * | | | trans | -97.2 | 149.4 | 174.8 | -85.6 | -46.2 | 0 | 0 | 0 | 111.8 | T5 F7 | T5-D109 HydrophobicContact CG2-CB 4.33Å; T5-D109 VanDerWaalsContact OG1-CB 3.31Å; T5-D109 WeakPolarHBondContact OG1-CB 3.31Å; T5-D109 PolarHBondContact OG1-OD2 3.13Å; F7-D109 WeakPolarHBondContact CD2-OD2 3.49Å; F7-D109 HydrophobicContact CE2-CB 3.88Å; F7-D109 WeakPolarHBondContact CE2-OD1 3.44Å; F7-D109 WeakPolarHBondContact CE2-OD2 3.39Å; F7-D109 HydrophobicContact CZ-CB 4.2Å; F7-D109 WeakPolarHBondContact CZ-OD1 3.29Å |
| 110 | T | 51.7 | Low | 50 | Low | 120 Ų | 120 | 131.7 Ų | 131.7 | 74% | 0.736 | 76% | 0.762 | S | S | * | * | | | trans | -146.4 | 138.3 | 164.9 | -64.6 | 0 | 0 | 0 | 0 | 108 | | |
| 111 | D | 61.1 | Low | 49.9 | Very low | 160 Ų | 160 | 137.5 Ų | 137.5 | 86% | 0.856 | 77% | 0.768 | S | S | * | * | | | trans | -153.4 | 148.5 | 145.6 | -155.2 | 12.8 | 0 | 0 | 0 | 112.1 | | |
| 112 | L | 54.4 | Low | 49.8 | Very low | 143 Ų | 143 | 136.6 Ų | 136.6 | 75% | 0.749 | 76% | 0.76 | S | S | * | * | | | trans | -116.5 | 144.8 | -177.4 | -66.7 | 174.9 | 0 | 0 | 0 | 109.4 | | |
| 113 | Q | 45.8 | Very low | 49.4 | Very low | 176 Ų | 176 | 138 Ų | 138 | 82% | 0.822 | 76% | 0.757 | S | S | * | * | | | trans | 177 | 137.2 | 142.8 | -104.6 | -97.8 | 36.6 | 0 | 0 | 114.1 | | |
| 114 | A | 44.6 | Very low | 49.5 | Very low | 85 Ų | 85 | 137.7 Ų | 137.7 | 70% | 0.702 | 76% | 0.76 | S | S | * | * | | | trans | 158.8 | 103 | 140.3 | 0 | 0 | 0 | 0 | 0 | 109.4 | | |
| 115 | S | 47.4 | Very low | 49.1 | Very low | 110 Ų | 110 | 137.7 Ų | 137.7 | 77% | 0.769 | 76% | 0.763 | S | S | * | * | | | | 80.4 | 119.1 | 94.6 | -70.2 | 0 | 0 | 0 | 0 | 115.9 | | |
| 116 | L | 46.8 | Very low | 49.2 | Very low | 172 Ų | 172 | 134 Ų | 134 | 90% | 0.901 | 76% | 0.763 | S | S | * | * | | | | 171.5 | 127.4 | 129.5 | -173 | 61.1 | 0 | 0 | 0 | 111.6 | | |
| 117 | G | 49.9 | Very low | 49.5 | Very low | 76 Ų | 76 | 130.3 Ų | 130.3 | 78% | 0.784 | 76% | 0.762 | S | S | * | * | | | trans | -178.7 | 109.5 | 168.3 | 0 | 0 | 0 | 0 | 0 | 112.4 | | |
| 118 | Q | 44.9 | Very low | 49.9 | Very low | 181 Ų | 181 | 133.1 Ų | 133.1 | 85% | 0.846 | 78% | 0.784 | S | S | * | * | | | trans | -88.2 | 150.1 | -179.2 | -63.4 | 170.1 | -78.7 | 0 | 0 | 111.8 | | |
| 119 | S | 50.5 | Low | 50.1 | Low | 116 Ų | 116 | 134 Ų | 134 | 81% | 0.811 | 79% | 0.789 | S | S | * | * | | | | 138.8 | 131.3 | 129.9 | 74.8 | 0 | 0 | 0 | 0 | 113.9 | | |
| 120 | E | 43.6 | Very low | 50.8 | Low | 185 Ų | 185 | 135.9 Ų | 135.9 | 86% | 0.864 | 81% | 0.807 | S | S | * | * | | | trans | -72.7 | 135.7 | -173.3 | 58.1 | -138.4 | 78.3 | 0 | 0 | 116.5 | | |
| 121 | E | 42.3 | Very low | 51.5 | Low | 199 Ų | 199 | 134.8 Ų | 134.8 | 93% | 0.93 | 80% | 0.804 | S | S | * | * | | | trans | -169.8 | 153.8 | 139.4 | -146.1 | -169.3 | 107.6 | 0 | 0 | 109.8 | | |
| 122 | K | 46.3 | Very low | 51.6 | Low | 187 Ų | 187 | 133.5 Ų | 133.5 | 81% | 0.813 | 80% | 0.804 | S | S | * | * | | | trans | -128.5 | 165.2 | -154.8 | 176.5 | 164.2 | 174.6 | 177.6 | 0 | 109.7 | | |
| 123 | P | 45.7 | Very low | 52.4 | Low | 98 Ų | 98 | 133.5 Ų | 133.5 | 64% | 0.636 | 81% | 0.81 | S | S | * | * | | | | -137.3 | 145.9 | -58.8 | 39.2 | -19.7 | 0 | 0 | 0 | 113.8 | | |
| 124 | V | 55 | Low | 53.6 | Low | 142 Ų | 142 | 129.1 Ų | 129.1 | 86% | 0.861 | 80% | 0.804 | S | S | * | * | | | trans | -151.6 | 134.3 | 153.8 | -174.2 | 0 | 0 | 0 | 0 | 109.5 | | |
| 125 | P | 46.6 | Very low | 54.8 | Low | 128 Ų | 128 | 131.3 Ų | 131.3 | 83% | 0.831 | 81% | 0.811 | S | S | * | * | | | trans | -88.8 | 121.4 | -168.2 | 33.7 | -30.5 | 0 | 0 | 0 | 112.2 | | |
| 126 | A | 50.3 | Low | 55.8 | Low | 99 Ų | 99 | 130.1 Ų | 130.1 | 82% | 0.818 | 81% | 0.808 | S | S | * | * | | | trans | -135.2 | 131.3 | 163.4 | 0 | 0 | 0 | 0 | 0 | 108.9 | | |
| 127 | A | 55.7 | Low | 56.9 | Low | 95 Ų | 95 | 128 Ų | 128 | 79% | 0.785 | 80% | 0.804 | S | S | * | * | P | Polyproline II helix | trans | -59.5 | 150.4 | -168.9 | 0 | 0 | 0 | 0 | 0 | 114.1 | | |
| 128 | P | 58.7 | Low | 57.9 | Low | 124 Ų | 124 | 130.8 Ų | 130.8 | 81% | 0.805 | 81% | 0.806 | S | S | * | * | P | Polyproline II helix | trans | -83.3 | 126.9 | -169.1 | 30.8 | -29 | 0 | 0 | 0 | 112.5 | | |
| 129 | V | 59.3 | Low | 59.1 | Low | 128 Ų | 128 | 127.6 Ų | 127.6 | 78% | 0.776 | 80% | 0.801 | S | S | * | * | P | Polyproline II helix | trans | -91 | 127.5 | 163.1 | -73.2 | 0 | 0 | 0 | 0 | 109.2 | S131 | V129-S131 PolarHBondContact O-N 3.23Š|
| 130 | P | 65.9 | Low | 60.1 | Low | 130 Ų | 130 | 127.3 Ų | 127.3 | 84% | 0.844 | 80% | 0.799 | S | S | * | * | P | Polyproline II helix | trans | -74.2 | 122 | 177.4 | 28.1 | -30.9 | 0 | 0 | 0 | 110.5 | | |
| 131 | S | 66 | Low | 61.3 | Low | 97 Ų | 97 | 130.3 Ų | 130.3 | 68% | 0.678 | 80% | 0.802 | S | S | * | * | P | Polyproline II helix | trans | -74.7 | 151.2 | 172.5 | -51.9 | 0 | 0 | 0 | 0 | 111.6 | V129 V133 | V129-S131 PolarHBondContact O-N 3.23Å; S131-V133 PolarHBondContact O-N 3.5Å |
| 132 | P | 65 | Low | 62.9 | Low | 133 Ų | 133 | 131.3 Ų | 131.3 | 86% | 0.864 | 80% | 0.797 | S | S | * | * | P | Polyproline II helix | trans | -66.3 | 127.5 | 179.3 | 26.4 | -33 | 0 | 0 | 0 | 111.5 | | |
| 133 | V | 71 | Confident | 63.9 | Low | 143 Ų | 143 | 129.3 Ų | 129.3 | 87% | 0.867 | 80% | 0.795 | S | S | * | * | P | Polyproline II helix | trans | -78.3 | 128.1 | 173 | 170.2 | 0 | 0 | 0 | 0 | 109.4 | S131 | S131-V133 PolarHBondContact O-N 3.5Š|
| 134 | A | 70.2 | Confident | 64.8 | Low | 84 Ų | 84 | 129.8 Ų | 129.8 | 69% | 0.694 | 80% | 0.798 | S | S | * | * | P | Polyproline II helix | trans | -71.9 | 145.4 | 175.8 | 0 | 0 | 0 | 0 | 0 | 111.8 | | |
| 135 | P | 69.4 | Low | 65.3 | Low | 130 Ų | 130 | 129.6 Ų | 129.6 | 84% | 0.844 | 80% | 0.8 | S | S | * | * | P | Polyproline II helix | trans | -68.9 | 138.2 | 179 | 25.9 | -31.2 | 0 | 0 | 0 | 112.3 | | |
| 136 | A | 68 | Low | 66 | Low | 86 Ų | 86 | 127 Ų | 127 | 71% | 0.711 | 80% | 0.797 | S | S | * | * | P | Polyproline II helix | trans | -73.7 | 153.2 | 179.6 | 0 | 0 | 0 | 0 | 0 | 112.9 | | |
| 137 | P | 69.9 | Low | 67 | Low | 127 Ų | 127 | 126 Ų | 126 | 83% | 0.825 | 80% | 0.796 | S | S | * | * | P | Polyproline II helix | trans | -66.4 | 138 | -176.5 | 24.7 | -32.6 | 0 | 0 | 0 | 113.3 | | |
| 138 | V | 72.7 | Confident | 67.7 | Low | 134 Ų | 134 | 131.4 Ų | 131.4 | 81% | 0.812 | 80% | 0.802 | S | S | * | * | P | Polyproline II helix | trans | -84.9 | 133.3 | -177.8 | -163 | 0 | 0 | 0 | 0 | 110.5 | | |
| 139 | P | 70.1 | Confident | 68.3 | Low | 115 Ų | 115 | 131.4 Ų | 131.4 | 75% | 0.747 | 80% | 0.804 | S | S | * | * | P | Polyproline II helix | trans | -66 | 138.7 | 179 | 23.6 | -31.3 | 0 | 0 | 0 | 112.8 | | |
| 140 | S | 70.2 | Confident | 69.1 | Low | 110 Ų | 110 | 130.6 Ų | 130.6 | 77% | 0.769 | 80% | 0.804 | S | S | * | * | P | Polyproline II helix | trans | -68.9 | 125.9 | -173.3 | -176.1 | 0 | 0 | 0 | 0 | 113.1 | R142 | S140-R142 PolarHBondContact O-N 2.5Å; S140-R142 VanDerWaalsContact O-N 3.14Å |
| 141 | R | 69.4 | Low | 69.9 | Low | 247 Ų | 247 | 131.4 Ų | 131.4 | 93% | 0.932 | 80% | 0.801 | S | S | * | * | | | trans | -80.9 | 30.5 | 178.8 | -71.4 | -175.4 | 172.4 | -105.2 | 0.7 | 114.2 | N143 | R141-N143 PolarHBondContact O-N 3.14Š|
| 142 | R | 76.3 | Confident | 70.4 | Confident | 221 Ų | 221 | 132.8 Ų | 132.8 | 83% | 0.834 | 81% | 0.805 | S | S | * | * | | | trans | -76.9 | 125.3 | 179.6 | -145.4 | 174 | -173.7 | -162.8 | 0.5 | 109 | S140 | S140-R142 PolarHBondContact O-N 2.5Å; S140-R142 VanDerWaalsContact O-N 3.14Å |
| 143 | N | 66.7 | Low | 71.2 | Confident | 144 Ų | 144 | 133.3 Ų | 133.3 | 77% | 0.77 | 80% | 0.8 | S | S | * | * | | | trans | -41.9 | 135.6 | 175.7 | -72.6 | -40.3 | 0 | 0 | 0 | 110.6 | R141 | R141-N143 PolarHBondContact O-N 3.14Š|
| 144 | P | 65.4 | Low | 71.7 | Confident | 108 Ų | 108 | 133.8 Ų | 133.8 | 70% | 0.701 | 83% | 0.833 | S | S | * | * | | | trans | -57.9 | 133.6 | 179.2 | 23.9 | -32.5 | 0 | 0 | 0 | 109.5 | G146 | P144-G146 PolarHBondContact O-N 3.39Š|
| 145 | P | 64.1 | Low | 71.8 | Confident | 139 Ų | 139 | 136.3 Ų | 136.3 | 90% | 0.903 | 84% | 0.84 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -64.2 | 110.1 | 172.2 | 25.2 | -30.4 | 0 | 0 | 0 | 108.2 | | |
| 146 | G | 62.6 | Low | 71.9 | Confident | 73 Ų | 73 | 136.6 Ų | 136.6 | 75% | 0.753 | 84% | 0.84 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 137.9 | 16.5 | 173.3 | 0 | 0 | 0 | 0 | 0 | 118.6 | P144 K148 | P144-G146 PolarHBondContact O-N 3.39Å; G146-K148 PolarHBondContact O-N 3.38Å |
| 147 | G | 70.1 | Confident | 72.1 | Confident | 77 Ų | 77 | 139.4 Ų | 139.4 | 79% | 0.794 | 85% | 0.847 | S | S | * | * | | | trans | -79.7 | 99.6 | 177.6 | 0 | 0 | 0 | 0 | 0 | 113.5 | | |
| 148 | K | 70.6 | Confident | 72.3 | Confident | 210 Ų | 210 | 140.1 Ų | 140.1 | 91% | 0.913 | 85% | 0.848 | S | S | * | * | | | trans | -112.7 | 93.4 | 162.8 | -63 | -170.6 | 178.8 | -162.8 | 0 | 109 | G146 | G146-K148 PolarHBondContact O-N 3.38Š|
| 149 | S | 71.9 | Confident | 72.2 | Confident | 123 Ų | 123 | 140.5 Ų | 140.5 | 86% | 0.86 | 85% | 0.851 | S | S | * | * | P | Polyproline II helix | trans | -95.3 | 118.9 | 165.5 | 51.7 | 0 | 0 | 0 | 0 | 108.7 | | |
| 150 | S | 76.1 | Confident | 72.4 | Confident | 111 Ų | 111 | 142.2 Ų | 142.2 | 78% | 0.776 | 86% | 0.858 | S | S | * | * | P | Polyproline II helix | trans | -97.9 | 128.3 | 169.4 | 69.7 | 0 | 0 | 0 | 0 | 110 | | |
| 151 | L | 82.3 | Confident | 72.5 | Confident | 147 Ų | 147 | 144.5 Ų | 144.5 | 77% | 0.77 | 86% | 0.864 | S | S | * | * | P | Polyproline II helix | trans | -87 | 124.8 | 171.5 | -179.2 | 64.5 | 0 | 0 | 0 | 109.1 | L153 | L151-L153 HydrophobicContact CD1-CD2 4.44Å; L151-L153 HydrophobicContact CD2-CD2 3.85Å; L151-L153 HydrophobicContact CD2-CG 4.3Å; L151-L153 HydrophobicContact CG-CD2 3.98Å; L151-L153 HydrophobicContact CG-CG 4.28Å |
| 152 | V | 77.3 | Confident | 72.8 | Confident | 127 Ų | 127 | 136.6 Ų | 136.6 | 77% | 0.77 | 86% | 0.859 | S | S | * | * | P | Polyproline II helix | trans | -98.5 | 121.2 | 168.1 | 179.1 | 0 | 0 | 0 | 0 | 107.3 | | |
| 153 | L | 81.3 | Confident | 72.5 | Confident | 144 Ų | 144 | 129.6 Ų | 129.6 | 75% | 0.754 | 86% | 0.861 | S | S | * | * | P | Polyproline II helix | trans | -97.6 | 119.5 | 171.5 | -62.2 | 175.4 | 0 | 0 | 0 | 107.3 | L151 | L151-L153 HydrophobicContact CD1-CD2 4.44Å; L151-L153 HydrophobicContact CD2-CD2 3.85Å; L151-L153 HydrophobicContact CD2-CG 4.3Å; L151-L153 HydrophobicContact CG-CD2 3.98Å; L151-L153 HydrophobicContact CG-CG 4.28Å |
| 154 | G | 81.4 | Confident | 73 | Confident | 152 Ų | 152 | 128.3 Ų | 128.3 | 100% | 1.567 | 87% | 0.869 | S | S | * | * | | | trans | -79.7 | 0 | 169.4 | 0 | 0 | 0 | 0 | 0 | 112.5 | | |