| 1 | M | 49.8 | Very low | 61.9 | Low | 243 Ų | 243 | 172.8 Ų | 172.8 | 100% | 1.197 | 87% | 0.868 | S | S | * | * | | | | 0 | 133.6 | 0 | -80.9 | -78.9 | -172.3 | 0 | 0 | 109.3 | | |
| 2 | S | 51.4 | Low | 63.2 | Low | 111 Ų | 111 | 172.8 Ų | 172.8 | 78% | 0.776 | 86% | 0.863 | S | S | * | * | | | trans | 74.4 | 97.1 | 153.4 | -172.8 | 0 | 0 | 0 | 0 | 118.8 | | |
| 3 | G | 51 | Low | 64.1 | Low | 75 Ų | 75 | 168.3 Ų | 168.3 | 77% | 0.773 | 85% | 0.853 | S | S | * | * | | | trans | -74.5 | 143 | 162.1 | 0 | 0 | 0 | 0 | 0 | 111.7 | | |
| 4 | K | 55.5 | Low | 65.1 | Low | 209 Ų | 209 | 170.5 Ų | 170.5 | 91% | 0.909 | 85% | 0.854 | S | S | * | * | | | trans | -104.9 | 100.2 | 173.5 | -73.7 | -176.1 | 177.2 | 179.6 | 0 | 108.6 | | |
| 5 | E | 60.9 | Low | 66.2 | Low | 172 Ų | 172 | 167.5 Ų | 167.5 | 80% | 0.804 | 84% | 0.84 | S | S | * | * | | | trans | -96.6 | 132.7 | 178 | -75.1 | -164.6 | 124.9 | 0 | 0 | 113.1 | | |
| 6 | K | 59.8 | Low | 67.1 | Low | 173 Ų | 173 | 169 Ų | 169 | 75% | 0.752 | 84% | 0.84 | S | S | * | * | | | trans | 37.9 | 111 | 144.2 | -61.6 | 179.3 | -177.8 | 169.7 | 0 | 120.4 | | |
| 7 | P | 67.5 | Low | 67.9 | Low | 130 Ų | 130 | 169.7 Ų | 169.7 | 84% | 0.844 | 84% | 0.837 | S | S | * | * | P | Polyproline II helix | trans | -78.2 | 119.8 | 152.7 | 29.8 | -28 | 0 | 0 | 0 | 110.5 | E9 | P7-E9 PolarHBondContact O-N 3.43Š|
| 8 | K | 67.7 | Low | 68.6 | Low | 198 Ų | 198 | 167.6 Ų | 167.6 | 86% | 0.861 | 84% | 0.835 | S | S | * | * | P | Polyproline II helix | trans | -69.1 | 119.6 | 170.2 | -68.8 | 179.6 | 177.5 | 175.1 | 0 | 109 | K10 | K8-K10 PolarHBondContact O-N 3.34Š|
| 9 | E | 69.5 | Low | 69.2 | Low | 193 Ų | 193 | 166 Ų | 166 | 90% | 0.902 | 84% | 0.835 | S | S | * | * | P | Polyproline II helix | trans | -57.1 | 117 | 170.4 | -79.4 | -178.6 | 151.7 | 0 | 0 | 109.9 | P7 K11 | P7-E9 PolarHBondContact O-N 3.43Å; E9-K11 PolarHBondContact O-N 3.17Å |
| 10 | K | 73.5 | Confident | 69.9 | Low | 193 Ų | 193 | 166.2 Ų | 166.2 | 84% | 0.839 | 83% | 0.833 | S | S | * | * | | | trans | -77.4 | 110.9 | 177.1 | -64.8 | 179.4 | -179.4 | 178.3 | 0 | 107.9 | K8 E12 | K8-K10 PolarHBondContact O-N 3.34Å; K10-E12 PolarHBondContact O-N 3.2Å |
| 11 | K | 74.5 | Confident | 70.4 | Confident | 204 Ų | 204 | 167.4 Ų | 167.4 | 89% | 0.887 | 84% | 0.836 | S | S | * | * | | | trans | -72.2 | 105 | 167.6 | -72.6 | -177.6 | 178.6 | 178.1 | 0 | 108.2 | E9 | E9-K11 PolarHBondContact O-N 3.17Š|
| 12 | E | 76.9 | Confident | 71.9 | Confident | 173 Ų | 173 | 161.3 Ų | 161.3 | 81% | 0.808 | 81% | 0.812 | S | S | * | * | | | trans | -72 | 134 | 174.5 | -69.4 | -176.9 | 169.8 | 0 | 0 | 110.6 | K10 K14 | K10-E12 PolarHBondContact O-N 3.2Å; E12-K14 PolarHBondContact O-N 3.38Å |
| 13 | P | 75.9 | Confident | 73.1 | Confident | 114 Ų | 114 | 164.5 Ų | 164.5 | 74% | 0.74 | 82% | 0.815 | S | S | * | * | | | trans | -68 | 124.9 | 176.6 | 26.3 | -31.5 | 0 | 0 | 0 | 110.4 | I15 | P13-I15 PolarHBondContact O-N 3.21Š|
| 14 | K | 78 | Confident | 74.3 | Confident | 199 Ų | 199 | 166.6 Ų | 166.6 | 87% | 0.865 | 81% | 0.813 | S | S | * | * | | | trans | -79.1 | 99.5 | 171.7 | -71.5 | 176.9 | -179.8 | 176.6 | 0 | 109.1 | E12 | E12-K14 PolarHBondContact O-N 3.38Š|
| 15 | I | 80.8 | Confident | 75.2 | Confident | 126 Ų | 126 | 165.4 Ų | 165.4 | 65% | 0.646 | 81% | 0.807 | S | S | * | * | | | trans | -75.9 | 129.1 | 173.5 | -56.9 | 171.2 | 0 | 0 | 0 | 108 | P13 F17 | P13-I15 PolarHBondContact O-N 3.21Å; I15-F17 HydrophobicContact CB-CE2 4.49Å; I15-F17 HydrophobicContact CG2-CD2 4.39Å; I15-F17 HydrophobicContact CG2-CE1 4.23Å; I15-F17 HydrophobicContact CG2-CE2 3.87Å; I15-F17 HydrophobicContact CG2-CZ 3.79Å |
| 16 | K | 80.9 | Confident | 75.5 | Confident | 191 Ų | 191 | 161.4 Ų | 161.4 | 83% | 0.83 | 80% | 0.795 | S | S | * | * | | | trans | -107.1 | 130 | 171.5 | -61 | -178.4 | -173.6 | 179.1 | 0 | 107.8 | | |
| 17 | F | 80.8 | Confident | 75.8 | Confident | 181 Ų | 181 | 159.9 Ų | 159.9 | 79% | 0.794 | 80% | 0.795 | S | S | * | * | | | trans | -98.9 | 136.3 | 172.6 | -63.5 | -84.7 | 0 | 0 | 0 | 108.9 | I15 | I15-F17 HydrophobicContact CB-CE2 4.49Å; I15-F17 HydrophobicContact CG2-CD2 4.39Å; I15-F17 HydrophobicContact CG2-CE1 4.23Å; I15-F17 HydrophobicContact CG2-CE2 3.87Å; I15-F17 HydrophobicContact CG2-CZ 3.79Å |
| 18 | T | 80.5 | Confident | 75.6 | Confident | 132 Ų | 132 | 160.5 Ų | 160.5 | 81% | 0.81 | 79% | 0.786 | S | S | * | * | | | trans | -112.5 | 129.7 | 166.3 | 46.8 | 0 | 0 | 0 | 0 | 107.3 | | |
| 19 | V | 79.9 | Confident | 75.3 | Confident | 137 Ų | 137 | 155 Ų | 155 | 83% | 0.83 | 79% | 0.786 | S | S | * | * | | | trans | -97.4 | 114.8 | 175.2 | -178.9 | 0 | 0 | 0 | 0 | 106.7 | | |
| 20 | E | 82.9 | Confident | 75 | Confident | 170 Ų | 170 | 152.9 Ų | 152.9 | 79% | 0.794 | 78% | 0.781 | S | S | * | * | | | trans | -87.6 | 126.7 | 166.7 | -79.4 | -177.6 | 162.1 | 0 | 0 | 108.6 | | |
| 21 | E | 80.9 | Confident | 74.3 | Confident | 191 Ų | 191 | 151.8 Ų | 151.8 | 89% | 0.893 | 77% | 0.771 | S | S | * | * | | | trans | -79.6 | 120.6 | 171.8 | -66.4 | -179 | 179.5 | 0 | 0 | 108.6 | | |
| 22 | V | 80.2 | Confident | 73.7 | Confident | 116 Ų | 116 | 147 Ų | 147 | 70% | 0.703 | 76% | 0.761 | S | S | * | * | | | trans | -107.6 | 116.4 | 177.1 | -179.6 | 0 | 0 | 0 | 0 | 108.2 | V24 | V22-V24 PolarHBondContact O-N 3.31Š|
| 23 | E | 78.5 | Confident | 73.1 | Confident | 178 Ų | 178 | 144.2 Ų | 144.2 | 83% | 0.832 | 76% | 0.758 | S | S | * | * | | | trans | -70.9 | 115.2 | 171.2 | -72.5 | -174.7 | 168.6 | 0 | 0 | 110.1 | | |
| 24 | V | 76.2 | Confident | 72.6 | Confident | 119 Ų | 119 | 147.8 Ų | 147.8 | 72% | 0.721 | 76% | 0.762 | S | S | * | * | | | trans | -90.4 | 107 | 172.6 | -177.8 | 0 | 0 | 0 | 0 | 108.4 | V22 T26 | V22-V24 PolarHBondContact O-N 3.31Å; V24-T26 HydrophobicContact CG1-CG2 4.4Å; V24-T26 PolarHBondContact O-N 2.82Å |
| 25 | K | 73.6 | Confident | 71.9 | Confident | 183 Ų | 183 | 147.4 Ų | 147.4 | 80% | 0.796 | 76% | 0.755 | S | S | * | * | | | trans | -73.8 | 113.1 | 168.7 | -65.7 | -176.1 | 179.2 | 179.2 | 0 | 108.7 | | |
| 26 | T | 66.8 | Low | 71.3 | Confident | 89 Ų | 89 | 152.4 Ų | 152.4 | 55% | 0.546 | 77% | 0.766 | S | S | . | * | | | trans | -91.8 | 111.3 | 169 | 49.8 | 0 | 0 | 0 | 0 | 109 | V24 E28 | V24-T26 HydrophobicContact CG1-CG2 4.4Å; V24-T26 PolarHBondContact O-N 2.82Å; T26-E28 PolarHBondContact O-N 3.32Å |
| 27 | D | 67 | Low | 70.5 | Confident | 141 Ų | 141 | 146.5 Ų | 146.5 | 75% | 0.754 | 74% | 0.743 | S | S | * | * | | | trans | -70.7 | 72.4 | 167 | -71.1 | -32.4 | 0 | 0 | 0 | 109.1 | G29 | D27-G29 PolarHBondContact O-N 3.4Š|
| 28 | E | 63 | Low | 70 | Confident | 142 Ų | 142 | 149.4 Ų | 149.4 | 66% | 0.664 | 75% | 0.749 | S | S | * | * | G | 310 helix | trans | -73.8 | -10.7 | 175.1 | -67.5 | -164.2 | 149 | 0 | 0 | 112.4 | T26 D30 | T26-E28 PolarHBondContact O-N 3.32Å; E28-D30 PolarHBondContact O-N 3.43Å |
| 29 | G | 60.9 | Low | 69.6 | Low | 82 Ų | 82 | 145.9 Ų | 145.9 | 85% | 0.845 | 73% | 0.73 | S | S | * | * | G | 310 helix | trans | -73.5 | -18.7 | -176 | 0 | 0 | 0 | 0 | 0 | 115.8 | D27 | D27-G29 PolarHBondContact O-N 3.4Š|
| 30 | D | 62.3 | Low | 69.1 | Low | 149 Ų | 149 | 142.2 Ų | 142.2 | 80% | 0.797 | 71% | 0.714 | S | S | * | * | G | 310 helix | trans | -117.7 | 20 | -169.7 | -142.1 | 8.9 | 0 | 0 | 0 | 113.5 | E28 P32 | E28-D30 PolarHBondContact O-N 3.43Å; D30-P32 WeakPolarHBondContact O-CD 3.37Å |
| 31 | R | 60.3 | Low | 68.4 | Low | 170 Ų | 170 | 138.8 Ų | 138.8 | 64% | 0.642 | 70% | 0.701 | S | S | * | * | P | Polyproline II helix | trans | -82.1 | 118.1 | 172.7 | -69.2 | -171.1 | -167.7 | -173.9 | 7.4 | 109.3 | | |
| 32 | P | 61.7 | Low | 67.9 | Low | 103 Ų | 103 | 131.8 Ų | 131.8 | 67% | 0.669 | 67% | 0.67 | S | S | * | * | P | Polyproline II helix | trans | -60.3 | 147.5 | 175.2 | 24.9 | -32.8 | 0 | 0 | 0 | 109.8 | D30 F34 | D30-P32 WeakPolarHBondContact O-CD 3.37Å; P32-F34 PolarHBondContact O-N 3.22Å |
| 33 | P | 64.2 | Low | 67.7 | Low | 115 Ų | 115 | 131 Ų | 131 | 75% | 0.747 | 66% | 0.655 | S | S | * | * | P | Polyproline II helix | trans | -53 | 129.5 | 178.4 | 20 | -31 | 0 | 0 | 0 | 109.7 | R35 | P33-R35 PolarHBondContact O-N 3.4Š|
| 34 | F | 65.4 | Low | 67.3 | Low | 190 Ų | 190 | 123.4 Ų | 123.4 | 83% | 0.833 | 62% | 0.619 | S | S | * | * | | | trans | -55.4 | 105.3 | 176.5 | -85.1 | -88.9 | 0 | 0 | 0 | 109.5 | P32 R36 | P32-F34 PolarHBondContact O-N 3.22Å; F34-R36 PolarHBondContact O-N 2.88Å |
| 35 | R | 64.2 | Low | 67 | Low | 190 Ų | 190 | 124.5 Ų | 124.5 | 72% | 0.717 | 62% | 0.617 | S | S | * | * | | | trans | -76.8 | 117 | 169.5 | -72.4 | -178.7 | 76.2 | 108.7 | -5.2 | 107.9 | P33 L37 | P33-R35 PolarHBondContact O-N 3.4Å; R35-L37 PolarHBondContact O-N 3.22Å |
| 36 | R | 66.4 | Low | 66.7 | Low | 232 Ų | 232 | 123.4 Ų | 123.4 | 88% | 0.875 | 61% | 0.608 | S | S | * | * | | | trans | -69.1 | 112.8 | 170.6 | -68.5 | -177.3 | -177.5 | 173.4 | 1 | 108.3 | F34 R38 | F34-R36 PolarHBondContact O-N 2.88Å; R36-R38 PolarHBondContact O-N 3.41Å |
| 37 | L | 65.3 | Low | 67 | Low | 67 Ų | 67 | 124.6 Ų | 124.6 | 35% | 0.351 | 61% | 0.605 | S | S | . | * | | | trans | -71.9 | 115.3 | 179.5 | -58.6 | 162.3 | 0 | 0 | 0 | 108.4 | R35 D42 Y43 W46 | R35-L37 PolarHBondContact O-N 3.22Å; L37-D42 WeakPolarHBondContact CA-OD2 3.34Å; L37-Y43 HydrophobicContact CD1-CD2 3.36Å; L37-Y43 HydrophobicContact CD1-CE2 4.28Å; L37-Y43 HydrophobicContact CD1-CG 4.02Å; L37-W46 HydrophobicContact CD1-CE3 4.29Å; L37-W46 HydrophobicContact CD2-CB 4.14Å; L37-W46 HydrophobicContact CD2-CD2 4.42Å; L37-W46 HydrophobicContact CD2-CE3 4.11Å; L37-W46 HydrophobicContact CD2-CG 4.46Å |
| 38 | R | 70.6 | Confident | 67.2 | Low | 241 Ų | 241 | 121.1 Ų | 121.1 | 91% | 0.909 | 60% | 0.603 | S | S | * | * | | | trans | -82.1 | -19.8 | -173.5 | -70.2 | -176.6 | 176.6 | 163.1 | -1.2 | 113.4 | R36 D42 | R36-R38 PolarHBondContact O-N 3.41Å; R38-D42 PolarHBondContact N-OD2 3.22Å |
| 39 | S | 71.6 | Confident | 67.6 | Low | 58 Ų | 58 | 120.6 Ų | 120.6 | 41% | 0.406 | 60% | 0.598 | S | S | . | * | S | Bend | trans | -149 | 166.2 | 176.9 | 67.9 | 0 | 0 | 0 | 0 | 110.9 | D41 D42 Y43 | S39-D41 PolarHBondContact O-N 3.35Å; S39-D41 PolarHBondContact OG-N 3.03Å; S39-D42 WeakPolarHBondContact O-CB 3.37Å; S39-D42 PolarHBondContact O-N 2.94Å; S39-D42 PolarHBondContact OG-N 3.16Å; S39-D42 VanDerWaalsContact OG-N 3.09Å; S39-Y43 PolarHBondContact O-N 3.23Å; S39-Y43 VanDerWaalsContact O-N 3.16Å |
| 40 | A | 68.5 | Low | 67.8 | Low | 61 Ų | 61 | 123.2 Ų | 123.2 | 50% | 0.504 | 60% | 0.598 | S | S | . | * | H | α-helix | trans | -59.2 | -37.8 | 171.5 | 0 | 0 | 0 | 0 | 0 | 110.9 | Y43 F44 | A40-Y43 WeakPolarHBondContact O-CB 3.38Å; A40-Y43 PolarHBondContact O-N 3.44Å; A40-F44 HydrophobicContact CB-CE2 4.07Å; A40-F44 WeakPolarHBondContact O-CD2 3.41Å; A40-F44 WeakPolarHBondContact O-CE2 2.87Å; A40-F44 PolarHBondContact O-N 3.14Å |
| 41 | D | 68.9 | Low | 68 | Low | 98 Ų | 98 | 123.9 Ų | 123.9 | 52% | 0.524 | 59% | 0.594 | S | S | . | * | H | α-helix | trans | -64.1 | -40.4 | 177 | -59.3 | -49.5 | 0 | 0 | 0 | 112.3 | S39 Y43 F44 Q45 | S39-D41 PolarHBondContact O-N 3.35Å; S39-D41 PolarHBondContact OG-N 3.03Å; D41-Y43 VanDerWaalsContact C-N 3.3Å; D41-Y43 PolarHBondContact O-N 3.09Å; D41-F44 PolarHBondContact O-N 3.27Å; D41-F44 VanDerWaalsContact O-N 3.16Å; D41-Q45 WeakPolarHBondContact O-CG 3.48Å; D41-Q45 PolarHBondContact O-N 3.33Å |
| 42 | D | 71.5 | Confident | 68.2 | Low | 43 Ų | 43 | 118.3 Ų | 118.3 | 23% | 0.23 | 58% | 0.58 | C | S | . | * | H | α-helix | trans | -61.8 | -37.4 | 174.6 | -169.2 | 32.9 | 0 | 0 | 0 | 111.4 | L37 R38 S39 W46 | L37-D42 WeakPolarHBondContact CA-OD2 3.34Å; R38-D42 PolarHBondContact N-OD2 3.22Å; S39-D42 WeakPolarHBondContact O-CB 3.37Å; S39-D42 PolarHBondContact O-N 2.94Å; S39-D42 PolarHBondContact OG-N 3.16Å; S39-D42 VanDerWaalsContact OG-N 3.09Å; D42-W46 WeakPolarHBondContact O-CB 3.47Å; D42-W46 PolarHBondContact O-N 3.01Å |
| 43 | Y | 74.6 | Confident | 68.5 | Low | 99 Ų | 99 | 116.5 Ų | 116.5 | 39% | 0.388 | 57% | 0.568 | S | S | . | * | H | α-helix | trans | -63.5 | -46.6 | 170.9 | 174.8 | -114.5 | 0 | 0 | 0 | 112.8 | L37 S39 A40 D41 W46 K47 | L37-Y43 HydrophobicContact CD1-CD2 3.36Å; L37-Y43 HydrophobicContact CD1-CE2 4.28Å; L37-Y43 HydrophobicContact CD1-CG 4.02Å; S39-Y43 PolarHBondContact O-N 3.23Å; S39-Y43 VanDerWaalsContact O-N 3.16Å; A40-Y43 WeakPolarHBondContact O-CB 3.38Å; A40-Y43 PolarHBondContact O-N 3.44Å; D41-Y43 VanDerWaalsContact C-N 3.3Å; D41-Y43 PolarHBondContact O-N 3.09Å; Y43-W46 HydrophobicContact CD2-CE3 4.18Å; Y43-W46 HydrophobicContact CE2-CE3 4.41Å; Y43-W46 HydrophobicContact CE2-CZ3 4.43Å; Y43-W46 PolarHBondContact O-N 3.47Å; Y43-K47 HydrophobicContact CD2-CG 3.88Å; Y43-K47 HydrophobicContact CE1-CG 4.18Å; Y43-K47 HydrophobicContact CE2-CD 3.87Å; Y43-K47 HydrophobicContact CE2-CG 3.46Å; Y43-K47 VanDerWaalsContact CE2-CG 3.46Å; Y43-K47 HydrophobicContact CG-CG 4.47Å; Y43-K47 WeakPolarHBondContact O-CB 3.27Å; Y43-K47 WeakPolarHBondContact O-CG 3.48Å; Y43-K47 PolarHBondContact O-N 3.16Å |
| 44 | F | 69.6 | Low | 68.7 | Low | 19 Ų | 19 | 116.3 Ų | 116.3 | 8% | 0.083 | 57% | 0.569 | C | S | . | * | H | α-helix | trans | -64.8 | -45.6 | -178.8 | -69.5 | -61.2 | 0 | 0 | 0 | 110.9 | A40 D41 W46 K47 G48 K49 P52 P53 | A40-F44 HydrophobicContact CB-CE2 4.07Å; A40-F44 WeakPolarHBondContact O-CD2 3.41Å; A40-F44 WeakPolarHBondContact O-CE2 2.87Å; A40-F44 PolarHBondContact O-N 3.14Å; D41-F44 PolarHBondContact O-N 3.27Å; D41-F44 VanDerWaalsContact O-N 3.16Å; F44-W46 VanDerWaalsContact C-N 3.33Å; F44-W46 PolarHBondContact O-N 3.4Å; F44-K47 CarbonylContact O-C 3.53Å; F44-K47 PolarHBondContact O-N 3.16Å; F44-K47 VanDerWaalsContact O-N 3.14Å; F44-G48 PolarHBondContact O-N 2.9Å; F44-G48 VanDerWaalsContact O-N 3.16Å; F44-K49 CarbonylContact C-O 3.52Å; F44-K49 HydrophobicContact CB-CB 4.25Å; F44-K49 VanDerWaalsContact CB-O 3.27Å; F44-K49 WeakPolarHBondContact CB-O 3.4Å; F44-K49 HydrophobicContact CD1-CB 4.16Å; F44-K49 CarbonylContact O-C 2.94Å; F44-K49 WeakPolarHBondContact O-CA 3.37Å; F44-K49 PolarHBondContact O-N 3.39Å; F44-P52 HydrophobicContact CD2-CB 3.88Å; F44-P52 HydrophobicContact CE2-CB 3.47Å; F44-P52 VanDerWaalsContact CE2-CB 3.47Å; F44-P52 HydrophobicContact CZ-CB 3.92Å; F44-P53 HydrophobicContact CE1-CG 4.38Å; F44-P53 HydrophobicContact CZ-CG 4.24Å |
| 45 | Q | 71.7 | Confident | 68.9 | Low | 143 Ų | 143 | 118.6 Ų | 118.6 | 67% | 0.668 | 57% | 0.572 | S | S | * | * | H | α-helix | trans | -56.3 | -46.3 | 174.8 | -72.5 | -178.7 | -7.4 | 0 | 0 | 111.7 | D41 K47 G48 K49 | D41-Q45 WeakPolarHBondContact O-CG 3.48Å; D41-Q45 PolarHBondContact O-N 3.33Å; Q45-K47 PolarHBondContact O-N 3.42Å; Q45-G48 PolarHBondContact O-N 3.43Å; Q45-K49 PolarHBondContact N-O 2.91Å |
| 46 | W | 67.5 | Low | 69 | Low | 160 Ų | 160 | 115.1 Ų | 115.1 | 61% | 0.606 | 57% | 0.567 | S | S | * | * | H | α-helix | trans | -64.1 | -37.3 | 177.2 | 178 | 56.4 | 0 | 0 | 0 | 113.4 | L37 D42 Y43 F44 G48 | L37-W46 HydrophobicContact CD1-CE3 4.29Å; L37-W46 HydrophobicContact CD2-CB 4.14Å; L37-W46 HydrophobicContact CD2-CD2 4.42Å; L37-W46 HydrophobicContact CD2-CE3 4.11Å; L37-W46 HydrophobicContact CD2-CG 4.46Å; D42-W46 WeakPolarHBondContact O-CB 3.47Å; D42-W46 PolarHBondContact O-N 3.01Å; Y43-W46 HydrophobicContact CD2-CE3 4.18Å; Y43-W46 HydrophobicContact CE2-CE3 4.41Å; Y43-W46 HydrophobicContact CE2-CZ3 4.43Å; Y43-W46 PolarHBondContact O-N 3.47Å; F44-W46 VanDerWaalsContact C-N 3.33Å; F44-W46 PolarHBondContact O-N 3.4Å; W46-G48 PolarHBondContact O-N 2.79Å |
| 47 | K | 73 | Confident | 69 | Low | 114 Ų | 114 | 106.5 Ų | 106.5 | 50% | 0.496 | 55% | 0.546 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -74.6 | 2.2 | 174 | -68.2 | -61.8 | -60.4 | -178.1 | 0 | 113.6 | Y43 F44 Q45 K49 | Y43-K47 HydrophobicContact CD2-CG 3.88Å; Y43-K47 HydrophobicContact CE1-CG 4.18Å; Y43-K47 HydrophobicContact CE2-CD 3.87Å; Y43-K47 HydrophobicContact CE2-CG 3.46Å; Y43-K47 VanDerWaalsContact CE2-CG 3.46Å; Y43-K47 HydrophobicContact CG-CG 4.47Å; Y43-K47 WeakPolarHBondContact O-CB 3.27Å; Y43-K47 WeakPolarHBondContact O-CG 3.48Å; Y43-K47 PolarHBondContact O-N 3.16Å; F44-K47 CarbonylContact O-C 3.53Å; F44-K47 PolarHBondContact O-N 3.16Å; F44-K47 VanDerWaalsContact O-N 3.14Å; Q45-K47 PolarHBondContact O-N 3.42Å; K47-K49 HydrophobicContact CB-CG 4.49Å; K47-K49 PolarHBondContact O-N 3.04Å |
| 48 | G | 70.9 | Confident | 69.1 | Low | 68 Ų | 68 | 108.7 Ų | 108.7 | 70% | 0.701 | 56% | 0.564 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 69.9 | 18.9 | -175.6 | 0 | 0 | 0 | 0 | 0 | 113.6 | F44 Q45 W46 | F44-G48 PolarHBondContact O-N 2.9Å; F44-G48 VanDerWaalsContact O-N 3.16Å; Q45-G48 PolarHBondContact O-N 3.43Å; W46-G48 PolarHBondContact O-N 2.79Å |
| 49 | K | 70.2 | Confident | 69.1 | Low | 130 Ų | 130 | 102.3 Ų | 102.3 | 57% | 0.565 | 55% | 0.554 | S | S | * | * | | | trans | -102 | 124 | 176.4 | -65.1 | -171.2 | 177 | -175 | 0 | 108.7 | F44 Q45 K47 K51 | F44-K49 CarbonylContact C-O 3.52Å; F44-K49 HydrophobicContact CB-CB 4.25Å; F44-K49 VanDerWaalsContact CB-O 3.27Å; F44-K49 WeakPolarHBondContact CB-O 3.4Å; F44-K49 HydrophobicContact CD1-CB 4.16Å; F44-K49 CarbonylContact O-C 2.94Å; F44-K49 WeakPolarHBondContact O-CA 3.37Å; F44-K49 PolarHBondContact O-N 3.39Å; Q45-K49 PolarHBondContact N-O 2.91Å; K47-K49 HydrophobicContact CB-CG 4.49Å; K47-K49 PolarHBondContact O-N 3.04Å; K49-K51 VanDerWaalsContact C-N 3.3Å; K49-K51 PolarHBondContact O-N 3.32Å |
| 50 | T | 66.5 | Low | 69.2 | Low | 138 Ų | 138 | 109.2 Ų | 109.2 | 85% | 0.847 | 58% | 0.576 | S | S | * | * | S | Bend | trans | -80.2 | -11.6 | -179.2 | 43.9 | 0 | 0 | 0 | 0 | 113.6 | | |
| 51 | K | 65.2 | Low | 69.2 | Low | 163 Ų | 163 | 110.4 Ų | 110.4 | 71% | 0.709 | 57% | 0.574 | S | S | * | * | S | Bend | trans | -142 | 143 | -175.6 | -61.7 | -178.3 | -177.1 | 177.4 | 0 | 111.4 | K49 | K49-K51 VanDerWaalsContact C-N 3.3Å; K49-K51 PolarHBondContact O-N 3.32Å |
| 52 | P | 64.1 | Low | 69.5 | Low | 53 Ų | 53 | 109.7 Ų | 109.7 | 34% | 0.344 | 57% | 0.57 | S | S | . | * | | | trans | -57.7 | 152.3 | 168.8 | 24 | -32.4 | 0 | 0 | 0 | 110.6 | F44 S54 L56 | F44-P52 HydrophobicContact CD2-CB 3.88Å; F44-P52 HydrophobicContact CE2-CB 3.47Å; F44-P52 VanDerWaalsContact CE2-CB 3.47Å; F44-P52 HydrophobicContact CZ-CB 3.92Å; P52-S54 PolarHBondContact O-N 2.84Å; P52-L56 HydrophobicContact CB-CB 4.46Å |
| 53 | P | 68.3 | Low | 69.4 | Low | 65 Ų | 65 | 112.4 Ų | 112.4 | 42% | 0.422 | 59% | 0.592 | S | S | . | * | | | trans | -56.7 | 142.8 | 175 | 23.8 | -32 | 0 | 0 | 0 | 109.6 | F44 R55 L56 | F44-P53 HydrophobicContact CE1-CG 4.38Å; F44-P53 HydrophobicContact CZ-CG 4.24Å; P53-R55 PolarHBondContact O-N 3.13Å; P53-L56 HydrophobicContact CG-CD1 4.02Å; P53-L56 HydrophobicContact CG-CG 4.18Å; P53-L56 PolarHBondContact O-N 3.49Å |
| 54 | S | 68.3 | Low | 69 | Low | 111 Ų | 111 | 115.6 Ų | 115.6 | 78% | 0.776 | 61% | 0.608 | S | S | * | * | G | 310 helix | trans | -52.8 | -24.5 | -178.1 | 53.8 | 0 | 0 | 0 | 0 | 114 | P52 L56 A57 | P52-S54 PolarHBondContact O-N 2.84Å; S54-L56 PolarHBondContact O-N 3.47Å; S54-A57 WeakPolarHBondContact O-CB 3.36Å; S54-A57 PolarHBondContact O-N 2.94Å; S54-A57 VanDerWaalsContact O-N 3.13Å |
| 55 | R | 69.6 | Low | 68.9 | Low | 238 Ų | 238 | 119.2 Ų | 119.2 | 90% | 0.898 | 63% | 0.625 | S | S | * | * | G | 310 helix | trans | -61.6 | -27 | 173.6 | -174.5 | 172.5 | 178.5 | 150.6 | 1 | 113.8 | P53 | P53-R55 PolarHBondContact O-N 3.13Š|
| 56 | L | 65.8 | Low | 68.6 | Low | 117 Ų | 117 | 118.6 Ų | 118.6 | 61% | 0.613 | 62% | 0.623 | S | S | * | * | G | 310 helix | trans | -99.4 | -2.7 | 176.8 | -60.3 | 179.7 | 0 | 0 | 0 | 112.4 | P52 P53 S54 | P52-L56 HydrophobicContact CB-CB 4.46Å; P53-L56 HydrophobicContact CG-CD1 4.02Å; P53-L56 HydrophobicContact CG-CG 4.18Å; P53-L56 PolarHBondContact O-N 3.49Å; S54-L56 PolarHBondContact O-N 3.47Å |
| 57 | A | 67.4 | Low | 68.5 | Low | 51 Ų | 51 | 118.2 Ų | 118.2 | 42% | 0.421 | 63% | 0.627 | S | S | . | * | S | Bend | trans | -69.5 | 140.9 | 173.7 | 0 | 0 | 0 | 0 | 0 | 108.8 | S54 | S54-A57 WeakPolarHBondContact O-CB 3.36Å; S54-A57 PolarHBondContact O-N 2.94Å; S54-A57 VanDerWaalsContact O-N 3.13Å |
| 58 | P | 66.7 | Low | 68 | Low | 112 Ų | 112 | 118.2 Ų | 118.2 | 73% | 0.727 | 64% | 0.641 | S | S | * | * | P | Polyproline II helix | trans | -51.7 | 142.9 | 169 | -22.4 | 31.7 | 0 | 0 | 0 | 109.8 | K60 | P58-K60 PolarHBondContact O-N 3.34Š|
| 59 | P | 72.3 | Confident | 67.7 | Low | 107 Ų | 107 | 120.4 Ų | 120.4 | 70% | 0.695 | 64% | 0.635 | S | S | * | * | P | Polyproline II helix | trans | -55 | 137.2 | 174.2 | 23.8 | -31.8 | 0 | 0 | 0 | 108.9 | L61 | P59-L61 PolarHBondContact O-N 3.45Š|
| 60 | K | 71.9 | Confident | 67.9 | Low | 204 Ų | 204 | 119.8 Ų | 119.8 | 89% | 0.887 | 64% | 0.635 | S | S | * | * | | | trans | -66.2 | 102.6 | 169.3 | -66.8 | -178.1 | -178.7 | 179.3 | 0 | 106.4 | P58 D62 | P58-K60 PolarHBondContact O-N 3.34Å; K60-D62 PolarHBondContact O-N 2.95Å |
| 61 | L | 70.1 | Confident | 68.3 | Low | 86 Ų | 86 | 120.1 Ų | 120.1 | 45% | 0.45 | 63% | 0.63 | S | S | . | * | | | trans | -66.5 | 129.3 | 170.9 | -62.2 | 175.4 | 0 | 0 | 0 | 107.2 | P59 Q65 L69 | P59-L61 PolarHBondContact O-N 3.45Å; L61-Q65 HydrophobicContact CB-CB 4.48Å; L61-Q65 HydrophobicContact CD2-CB 4.16Å; L61-L69 HydrophobicContact CD1-CD1 3.72Å; L61-L69 HydrophobicContact CD2-CD1 4.47Å |
| 62 | D | 74.4 | Confident | 68.9 | Low | 82 Ų | 82 | 117.9 Ų | 117.9 | 44% | 0.439 | 63% | 0.632 | S | S | . | * | | | trans | -75.2 | 158.2 | 163.6 | 59.3 | 19.8 | 0 | 0 | 0 | 108.8 | K60 K64 Q65 E66 | K60-D62 PolarHBondContact O-N 2.95Å; D62-K64 PolarHBondContact O-N 3.37Å; D62-Q65 PolarHBondContact O-N 3.23Å; D62-Q65 WeakPolarHBondContact OD1-CB 3.09Å; D62-Q65 WeakPolarHBondContact OD1-CG 3.19Å; D62-Q65 PolarHBondContact OD1-N 2.78Å; D62-E66 PolarHBondContact O-N 2.99Å; D62-E66 VanDerWaalsContact O-N 3.14Å |
| 63 | S | 70.4 | Confident | 69.5 | Low | 100 Ų | 100 | 125.4 Ų | 125.4 | 70% | 0.699 | 65% | 0.653 | S | S | * | * | H | α-helix | trans | -59.2 | -21 | 179.9 | 55.4 | 0 | 0 | 0 | 0 | 112.8 | | |
| 64 | K | 66.1 | Low | 69.9 | Low | 166 Ų | 166 | 133.1 Ų | 133.1 | 72% | 0.722 | 67% | 0.674 | S | S | * | * | H | α-helix | trans | -74.3 | -36.3 | 175.1 | -63 | -162.3 | 177.4 | -170.8 | 0 | 112.4 | D62 | D62-K64 PolarHBondContact O-N 3.37Å |
| 65 | Q | 65.8 | Low | 70.2 | Confident | 96 Ų | 96 | 137.3 Ų | 137.3 | 45% | 0.449 | 68% | 0.678 | S | S | . | * | H | α-helix | trans | -74.9 | -30.4 | 174.9 | -77.8 | 174.2 | 3.7 | 0 | 0 | 112.4 | L61 D62 E67 C68 | L61-Q65 HydrophobicContact CB-CB 4.48Å; L61-Q65 HydrophobicContact CD2-CB 4.16Å; D62-Q65 PolarHBondContact O-N 3.23Å; D62-Q65 WeakPolarHBondContact OD1-CB 3.09Å; D62-Q65 WeakPolarHBondContact OD1-CG 3.19Å; D62-Q65 PolarHBondContact OD1-N 2.78Å; Q65-E67 VanDerWaalsContact C-N 3.31Å; Q65-E67 PolarHBondContact O-N 3.04Å; Q65-C68 PolarHBondContact O-N 3.19Å |
| 66 | E | 66 | Low | 70.3 | Confident | 130 Ų | 130 | 134 Ų | 134 | 61% | 0.607 | 68% | 0.675 | S | S | * | * | H | α-helix | trans | -62.7 | -38.1 | 179 | -160.4 | 172.4 | -165.9 | 0 | 0 | 111.9 | D62 C68 L69 E70 | D62-E66 PolarHBondContact O-N 2.99Å; D62-E66 VanDerWaalsContact O-N 3.14Å; E66-C68 VanDerWaalsContact C-N 3.3Å; E66-C68 PolarHBondContact O-N 3.48Å; E66-L69 PolarHBondContact O-N 3.04Å; E66-L69 VanDerWaalsContact O-N 3.08Å; E66-E70 PolarHBondContact O-N 3.44Å |
| 67 | E | 64.7 | Low | 70.2 | Confident | 151 Ų | 151 | 136 Ų | 136 | 71% | 0.706 | 69% | 0.685 | S | S | * | * | H | α-helix | trans | -62.3 | -36.2 | 176.5 | -165.3 | 179 | -169 | 0 | 0 | 112.2 | Q65 L69 E70 | Q65-E67 VanDerWaalsContact C-N 3.31Å; Q65-E67 PolarHBondContact O-N 3.04Å; E67-L69 PolarHBondContact O-N 3.24Å; E67-E70 PolarHBondContact O-N 3.14Å |
| 68 | C | 63.3 | Low | 70.1 | Confident | 115 Ų | 115 | 139.3 Ų | 139.3 | 78% | 0.777 | 70% | 0.696 | S | S | * | * | H | α-helix | trans | -69.1 | -15.9 | 177.6 | -68.2 | 0 | 0 | 0 | 0 | 113.5 | Q65 E66 | Q65-C68 PolarHBondContact O-N 3.19Å; E66-C68 VanDerWaalsContact C-N 3.3Å; E66-C68 PolarHBondContact O-N 3.48Å |
| 69 | L | 65 | Low | 69.9 | Low | 113 Ų | 113 | 142.1 Ų | 142.1 | 59% | 0.592 | 70% | 0.697 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -98.7 | -0.8 | 177.5 | -61.8 | 174.4 | 0 | 0 | 0 | 112.5 | L61 E66 E67 I71 | L61-L69 HydrophobicContact CD1-CD1 3.72Å; L61-L69 HydrophobicContact CD2-CD1 4.47Å; E66-L69 PolarHBondContact O-N 3.04Å; E66-L69 VanDerWaalsContact O-N 3.08Å; E67-L69 PolarHBondContact O-N 3.24Å; L69-I71 PolarHBondContact O-N 3.08Å |
| 70 | E | 73 | Confident | 69.2 | Low | 118 Ų | 118 | 145.7 Ų | 145.7 | 55% | 0.551 | 70% | 0.702 | S | S | * | * | | | trans | -65.9 | 110.2 | 176.9 | -168.6 | 170.5 | -176.9 | 0 | 0 | 109.9 | E66 E67 P72 R73 | E66-E70 PolarHBondContact O-N 3.44Å; E67-E70 PolarHBondContact O-N 3.14Å; E70-P72 WeakPolarHBondContact O-CD 3.5Å; E70-R73 IonicContact OE1-CZ 3.18Å; E70-R73 IonicContact OE1-NE 3.37Å; E70-R73 IonicContact OE1-NH2 3.78Å; E70-R73 PolarHBondContact OE1-NH2 2.84Å |
| 71 | I | 75.5 | Confident | 68.4 | Low | 144 Ų | 144 | 143.5 Ų | 143.5 | 74% | 0.738 | 70% | 0.699 | S | S | * | * | | | trans | -65.5 | 126.9 | 178.9 | -59.5 | 170.8 | 0 | 0 | 0 | 108.4 | L69 R73 | L69-I71 PolarHBondContact O-N 3.08Å; I71-R73 PolarHBondContact O-N 3.34Å |
| 72 | P | 77.8 | Confident | 67.9 | Low | 116 Ų | 116 | 144.7 Ų | 144.7 | 75% | 0.753 | 71% | 0.706 | S | S | * | * | | | trans | -53.4 | 126 | 177 | -27.9 | 34.9 | 0 | 0 | 0 | 111.8 | E70 R74 | E70-P72 WeakPolarHBondContact O-CD 3.5Å; P72-R74 PolarHBondContact O-N 3.03Å; P72-R74 VanDerWaalsContact O-N 3.13Å |
| 73 | R | 77.3 | Confident | 66.9 | Low | 212 Ų | 212 | 152.8 Ų | 152.8 | 80% | 0.8 | 73% | 0.731 | S | S | * | * | | | trans | -65.9 | 115.7 | 179.4 | -61.2 | -175 | -170.4 | 174.1 | 6.3 | 109.4 | E70 I71 K75 | E70-R73 IonicContact OE1-CZ 3.18Å; E70-R73 IonicContact OE1-NE 3.37Å; E70-R73 IonicContact OE1-NH2 3.78Å; E70-R73 PolarHBondContact OE1-NH2 2.84Å; I71-R73 PolarHBondContact O-N 3.34Å; R73-K75 PolarHBondContact O-N 3.13Å |
| 74 | R | 75.9 | Confident | 65.8 | Low | 227 Ų | 227 | 151.9 Ų | 151.9 | 86% | 0.857 | 73% | 0.729 | S | S | * | * | | | trans | -57.3 | 128.2 | 169.5 | -89 | 174.8 | 62.1 | 152.5 | -2.3 | 109.2 | P72 M76 | P72-R74 PolarHBondContact O-N 3.03Å; P72-R74 VanDerWaalsContact O-N 3.13Å; R74-M76 PolarHBondContact O-N 3.19Å |
| 75 | K | 76 | Confident | 65.3 | Low | 199 Ų | 199 | 148 Ų | 148 | 87% | 0.865 | 73% | 0.728 | S | S | * | * | | | trans | -60.1 | 122.6 | 165.2 | -64.4 | -91.6 | -175.3 | 172.3 | 0 | 107.3 | R73 L77 | R73-K75 PolarHBondContact O-N 3.13Å; K75-L77 PolarHBondContact O-N 3.18Å |
| 76 | M | 71.5 | Confident | 64.4 | Low | 169 Ų | 169 | 147 Ų | 147 | 83% | 0.833 | 74% | 0.743 | S | S | * | * | | | trans | -66.6 | 110.3 | 168.5 | -77.2 | -80.7 | 149.1 | 0 | 0 | 107.2 | R74 | R74-M76 PolarHBondContact O-N 3.19Š|
| 77 | L | 64.3 | Low | 63.8 | Low | 158 Ų | 158 | 146.3 Ų | 146.3 | 83% | 0.827 | 75% | 0.753 | S | S | * | * | | | trans | -67.7 | 130 | 169.6 | -145.5 | 85.9 | 0 | 0 | 0 | 107.4 | K75 K79 | K75-L77 PolarHBondContact O-N 3.18Å; L77-K79 PolarHBondContact O-N 3.37Å |
| 78 | D | 63.9 | Low | 62.8 | Low | 121 Ų | 121 | 149.2 Ų | 149.2 | 65% | 0.647 | 76% | 0.763 | S | S | * | * | | | trans | -58.7 | 120.9 | -175.6 | -165.7 | 3.8 | 0 | 0 | 0 | 110.1 | K80 | D78-K80 PolarHBondContact O-N 3.38Š|
| 79 | K | 62.5 | Low | 62.1 | Low | 170 Ų | 170 | 149.3 Ų | 149.3 | 74% | 0.739 | 77% | 0.765 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -75.4 | 20 | -172 | -70 | -177.4 | 173.8 | -177.9 | 0 | 113.3 | L77 D81 D82 | L77-K79 PolarHBondContact O-N 3.37Å; K79-D81 PolarHBondContact O-N 3.39Å; K79-D82 PolarHBondContact O-N 3.31Å |
| 80 | K | 58.8 | Low | 61.3 | Low | 183 Ų | 183 | 149.5 Ų | 149.5 | 80% | 0.796 | 78% | 0.776 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -78 | -7.6 | 176.5 | -71.1 | -163.1 | 177.8 | -178.1 | 0 | 113.6 | D78 D82 | D78-K80 PolarHBondContact O-N 3.38Å; K80-D82 VanDerWaalsContact C-N 3.32Å; K80-D82 PolarHBondContact O-N 3.18Å |
| 81 | D | 54.5 | Low | 60.3 | Low | 157 Ų | 157 | 149 Ų | 149 | 84% | 0.84 | 79% | 0.786 | S | S | * | * | S | Bend | trans | -91 | 68.8 | 150.9 | -71.1 | -37.4 | 0 | 0 | 0 | 109.6 | K79 R83 | K79-D81 PolarHBondContact O-N 3.39Å; D81-R83 PolarHBondContact O-N 3.28Å |
| 82 | D | 59.9 | Low | 58.7 | Low | 112 Ų | 112 | 147.8 Ų | 147.8 | 60% | 0.599 | 78% | 0.78 | S | S | * | * | | | trans | -80.8 | 96.9 | 164.1 | -167.3 | 23.2 | 0 | 0 | 0 | 108 | K79 K80 A84 | K79-D82 PolarHBondContact O-N 3.31Å; K80-D82 VanDerWaalsContact C-N 3.32Å; K80-D82 PolarHBondContact O-N 3.18Å; D82-A84 PolarHBondContact O-N 3.25Å; D82-A84 VanDerWaalsContact O-N 3.16Å; D82-A84 WeakPolarHBondContact OD1-CA 3.39Å; D82-A84 PolarHBondContact OD1-N 3.24Å |
| 83 | R | 52.8 | Low | 57.5 | Low | 252 Ų | 252 | 150.1 Ų | 150.1 | 95% | 0.951 | 78% | 0.781 | S | S | * | * | | | trans | -79.6 | 79.8 | 143.7 | -109.2 | -168.8 | -176.8 | -173 | 2.7 | 107.2 | D81 | D81-R83 PolarHBondContact O-N 3.28Š|
| 84 | A | 47.6 | Very low | 56 | Low | 80 Ų | 80 | 150.1 Ų | 150.1 | 66% | 0.661 | 78% | 0.781 | S | S | * | * | S | Bend | trans | 39.9 | 114.3 | 154.3 | 0 | 0 | 0 | 0 | 0 | 118 | D82 | D82-A84 PolarHBondContact O-N 3.25Å; D82-A84 VanDerWaalsContact O-N 3.16Å; D82-A84 WeakPolarHBondContact OD1-CA 3.39Å; D82-A84 PolarHBondContact OD1-N 3.24Å |
| 85 | A | 55 | Low | 54.9 | Low | 86 Ų | 86 | 142.6 Ų | 142.6 | 71% | 0.711 | 78% | 0.775 | S | S | * | * | | | | -174.6 | 132.7 | 103 | 0 | 0 | 0 | 0 | 0 | 109.5 | | |
| 86 | G | 46.6 | Very low | 53.7 | Low | 73 Ų | 73 | 142 Ų | 142 | 75% | 0.753 | 77% | 0.772 | S | S | * | * | | | trans | -61.5 | 178.7 | -177.8 | 0 | 0 | 0 | 0 | 0 | 114.2 | | |
| 87 | S | 53.4 | Low | 52.6 | Low | 116 Ų | 116 | 141.4 Ų | 141.4 | 81% | 0.811 | 77% | 0.772 | S | S | * | * | | | cis | -163.3 | 138.3 | 9.9 | 34.5 | 0 | 0 | 0 | 0 | 106 | S89 | S87-S89 PolarHBondContact O-N 3.16Š|
| 88 | K | 44.5 | Very low | 52.2 | Low | 213 Ų | 213 | 144.1 Ų | 144.1 | 93% | 0.926 | 78% | 0.777 | S | S | * | * | | | trans | -65.4 | 121 | 177.7 | -66.4 | 167.7 | 178.2 | 167.1 | 0 | 109.9 | | |
| 89 | S | 47.7 | Very low | 51.5 | Low | 117 Ų | 117 | 146.8 Ų | 146.8 | 82% | 0.818 | 79% | 0.786 | S | S | * | * | | | trans | -131.5 | 96.3 | 151.9 | 51 | 0 | 0 | 0 | 0 | 108.9 | S87 | S87-S89 PolarHBondContact O-N 3.16Š|
| 90 | S | 49.3 | Very low | 51.3 | Low | 117 Ų | 117 | 147.4 Ų | 147.4 | 82% | 0.818 | 79% | 0.791 | S | S | * | * | | | trans | -77.8 | 114.8 | 156.1 | 50.9 | 0 | 0 | 0 | 0 | 107.6 | | |
| 91 | S | 51.5 | Low | 50.7 | Low | 108 Ų | 108 | 146.1 Ų | 146.1 | 76% | 0.755 | 79% | 0.793 | S | S | * | * | | | trans | -123.5 | 99 | 153 | -177.7 | 0 | 0 | 0 | 0 | 106 | E93 | S91-E93 PolarHBondContact O-N 3.46Š|
| 92 | D | 41.1 | Very low | 50.6 | Low | 117 Ų | 117 | 145.1 Ų | 145.1 | 63% | 0.626 | 79% | 0.788 | S | S | * | * | | | trans | -78.9 | 92.7 | 167.9 | -161.4 | -37.9 | 0 | 0 | 0 | 105.3 | R94 | D92-R94 IonicContact OD1-NE 3.91Å; D92-R94 PolarHBondContact OD1-NE 3.28Å; D92-R94 IonicContact OD1-NH2 3.79Å |
| 93 | E | 54.4 | Low | 50.1 | Low | 166 Ų | 166 | 147.2 Ų | 147.2 | 78% | 0.776 | 79% | 0.794 | S | S | * | * | | | trans | -128.4 | 90.1 | 164.2 | -83.4 | -68.8 | 141.6 | 0 | 0 | 106.7 | S91 G95 | S91-E93 PolarHBondContact O-N 3.46Å; E93-G95 PolarHBondContact O-N 2.98Å |
| 94 | R | 46.1 | Very low | 50.1 | Low | 211 Ų | 211 | 143 Ų | 143 | 80% | 0.796 | 79% | 0.79 | S | S | * | * | | | trans | -60.5 | 78.5 | 160 | -75.8 | 175.9 | -90.2 | 172.1 | -5.4 | 108.7 | D92 K96 | D92-R94 IonicContact OD1-NE 3.91Å; D92-R94 PolarHBondContact OD1-NE 3.28Å; D92-R94 IonicContact OD1-NH2 3.79Å; R94-K96 PolarHBondContact O-N 3.47Å |
| 95 | G | 51.2 | Low | 50 | Low | 70 Ų | 70 | 147.6 Ų | 147.6 | 72% | 0.722 | 80% | 0.796 | S | S | * | * | | | trans | -68.8 | 93.6 | 164 | 0 | 0 | 0 | 0 | 0 | 109.2 | E93 D97 | E93-G95 PolarHBondContact O-N 2.98Å; G95-D97 PolarHBondContact O-N 2.97Å |
| 96 | K | 51 | Low | 49.3 | Very low | 187 Ų | 187 | 157 Ų | 157 | 81% | 0.813 | 82% | 0.82 | S | S | * | * | | | trans | -51.5 | 123 | 169.8 | -84 | 179.1 | 171.8 | 177.6 | 0 | 111.3 | R94 | R94-K96 PolarHBondContact O-N 3.47Š|
| 97 | D | 48.9 | Very low | 49.4 | Very low | 155 Ų | 155 | 161.2 Ų | 161.2 | 83% | 0.829 | 82% | 0.824 | S | S | * | * | | | trans | 27.5 | 93.6 | 137.2 | -55 | -31.1 | 0 | 0 | 0 | 117 | G95 | G95-D97 PolarHBondContact O-N 2.97Š|
| 98 | K | 54.8 | Low | 49.2 | Very low | 215 Ų | 215 | 163.6 Ų | 163.6 | 94% | 0.935 | 82% | 0.824 | S | S | * | * | | | trans | -141.8 | 68 | 151.9 | -84 | -166.6 | 178.7 | 177.4 | 0 | 109.8 | | |
| 99 | E | 50.7 | Low | 49.5 | Very low | 178 Ų | 178 | 160.8 Ų | 160.8 | 83% | 0.832 | 82% | 0.819 | S | S | * | * | | | trans | -136.1 | 131.9 | 163.3 | -121.8 | 176.3 | 162.2 | 0 | 0 | 103.5 | | |
| 100 | E | 57 | Low | 49.6 | Very low | 183 Ų | 183 | 163.4 Ų | 163.4 | 86% | 0.855 | 82% | 0.819 | S | S | * | * | | | cis | -145.9 | 161.1 | 38.1 | -69.7 | 178.6 | 133.6 | 0 | 0 | 112.1 | | |
| 101 | N | 46.8 | Very low | 49.6 | Very low | 155 Ų | 155 | 166.3 Ų | 166.3 | 83% | 0.829 | 82% | 0.819 | S | S | * | * | | | trans | -76.5 | 160.9 | -163.4 | -153.9 | -10.1 | 0 | 0 | 0 | 113 | | |
| 102 | N | 53 | Low | 49.5 | Very low | 136 Ų | 136 | 170.2 Ų | 170.2 | 73% | 0.727 | 82% | 0.823 | S | S | * | * | | | trans | -56 | 149 | 179.2 | -70.4 | -47.1 | 0 | 0 | 0 | 114.3 | | |
| 103 | E | 49.6 | Very low | 50.1 | Low | 157 Ų | 157 | 174 Ų | 174 | 73% | 0.734 | 84% | 0.837 | S | S | * | * | | | | 62.4 | 92.9 | 129.1 | -164.5 | -179.6 | -164 | 0 | 0 | 117.9 | | |
| 104 | N | 51.3 | Low | 49.8 | Very low | 163 Ų | 163 | 174.6 Ų | 174.6 | 87% | 0.872 | 84% | 0.842 | S | S | * | * | | | trans | -111.1 | 94.5 | 145.9 | -81.2 | -10.9 | 0 | 0 | 0 | 107.4 | | |
| 105 | K | 45.6 | Very low | 50.1 | Low | 177 Ų | 177 | 171.6 Ų | 171.6 | 77% | 0.77 | 85% | 0.846 | S | S | * | * | | | | 49.2 | 83.4 | 94.2 | -83.1 | 179.8 | 175.8 | 164.6 | 0 | 114.6 | | |
| 106 | K | 41 | Very low | 50 | Low | 283 Ų | 283 | 180.8 Ų | 180.8 | 100% | 1.23 | 86% | 0.857 | S | S | * | * | | | | 166.8 | 0 | 114.1 | -98.3 | -178.1 | 175.2 | 180 | 0 | 111.3 | | |