| 1 | M | 46.3 | Very low | 50.2 | Low | 249 Ų | 249 | 162.8 Ų | 162.8 | 100% | 1.227 | 86% | 0.861 | S | S | * | * | | | | 0 | 109 | 0 | -78.4 | -176.7 | 169.2 | 0 | 0 | 107.1 | | |
| 2 | E | 50.6 | Low | 50.1 | Low | 189 Ų | 189 | 158.3 Ų | 158.3 | 88% | 0.883 | 85% | 0.851 | S | S | * | * | | | trans | -87.8 | 142.4 | 175.6 | -104 | -175.5 | 129.3 | 0 | 0 | 110.4 | Q4 | E2-Q4 PolarHBondContact O-N 3.33Š|
| 3 | P | 52.7 | Low | 49.4 | Very low | 115 Ų | 115 | 165.3 Ų | 165.3 | 75% | 0.747 | 86% | 0.858 | S | S | * | * | | | trans | -82.1 | 110.5 | 172.3 | 31.7 | -27.9 | 0 | 0 | 0 | 109.6 | V5 | P3-V5 PolarHBondContact O-N 3.47Å; P3-V5 VanDerWaalsContact O-N 3.15Å |
| 4 | Q | 47.4 | Very low | 49.1 | Very low | 185 Ų | 185 | 162.1 Ų | 162.1 | 86% | 0.864 | 84% | 0.843 | S | S | * | * | | | trans | -72.8 | 102.7 | 169.7 | -74.1 | -177.4 | 3.1 | 0 | 0 | 110.1 | E2 R6 | E2-Q4 PolarHBondContact O-N 3.33Å; Q4-R6 PolarHBondContact O-N 3.1Å |
| 5 | V | 51.6 | Low | 49.2 | Very low | 132 Ų | 132 | 166.6 Ų | 166.6 | 80% | 0.8 | 84% | 0.844 | S | S | * | * | | | trans | -75.8 | 108.2 | 167.9 | -177.9 | 0 | 0 | 0 | 0 | 108 | P3 A7 | P3-V5 PolarHBondContact O-N 3.47Å; P3-V5 VanDerWaalsContact O-N 3.15Å; V5-A7 PolarHBondContact O-N 3.24Å; V5-A7 VanDerWaalsContact O-N 3.08Å |
| 6 | R | 55.9 | Low | 48.9 | Very low | 231 Ų | 231 | 165.4 Ų | 165.4 | 87% | 0.872 | 84% | 0.841 | S | S | * | * | | | trans | -68.5 | 105.2 | 171.3 | -72.3 | -177.5 | -177 | 174.5 | 1.6 | 108.7 | Q4 L8 | Q4-R6 PolarHBondContact O-N 3.1Å; R6-L8 PolarHBondContact O-N 3.45Å |
| 7 | A | 51.8 | Low | 49 | Very low | 88 Ų | 88 | 161.2 Ų | 161.2 | 73% | 0.727 | 83% | 0.83 | S | S | * | * | | | trans | -61.5 | 118.2 | 168.8 | 0 | 0 | 0 | 0 | 0 | 109.3 | V5 R9 | V5-A7 PolarHBondContact O-N 3.24Å; V5-A7 VanDerWaalsContact O-N 3.08Å; A7-R9 PolarHBondContact O-N 3.04Å |
| 8 | L | 51 | Low | 49.3 | Very low | 173 Ų | 173 | 162.9 Ų | 162.9 | 91% | 0.906 | 83% | 0.831 | S | S | * | * | | | trans | -63.6 | 106.5 | 169.8 | -129.4 | 97 | 0 | 0 | 0 | 107 | R6 C10 | R6-L8 PolarHBondContact O-N 3.45Å; L8-C10 PolarHBondContact O-N 3.28Å |
| 9 | R | 50.4 | Low | 49.3 | Very low | 242 Ų | 242 | 167.5 Ų | 167.5 | 91% | 0.913 | 84% | 0.836 | S | S | * | * | | | trans | -61.4 | 106 | 173.8 | -73.7 | -171.1 | 178 | -166.3 | 0.3 | 108.2 | A7 G11 | A7-R9 PolarHBondContact O-N 3.04Å; R9-G11 PolarHBondContact O-N 2.91Å |
| 10 | C | 44.9 | Very low | 49 | Very low | 110 Ų | 110 | 163.7 Ų | 163.7 | 74% | 0.743 | 83% | 0.832 | S | S | * | * | | | trans | -58.3 | 107.2 | 163.3 | -173.9 | 0 | 0 | 0 | 0 | 107.2 | L8 C12 | L8-C10 PolarHBondContact O-N 3.28Å; C10-C12 PolarHBondContact O-N 2.91Å; C10-C12 VanDerWaalsContact SG-SG 3.68Å |
| 11 | G | 49.8 | Very low | 49.2 | Very low | 77 Ų | 77 | 161.8 Ų | 161.8 | 79% | 0.794 | 83% | 0.834 | S | S | * | * | | | trans | -71.7 | 72.4 | 174.6 | 0 | 0 | 0 | 0 | 0 | 110.2 | R9 W13 | R9-G11 PolarHBondContact O-N 2.91Å; G11-W13 PolarHBondContact O-N 2.76Å; G11-W13 VanDerWaalsContact O-N 3.16Å |
| 12 | C | 49.2 | Very low | 49.4 | Very low | 109 Ų | 109 | 153.9 Ų | 153.9 | 74% | 0.736 | 82% | 0.816 | S | S | * | * | | | trans | -69.9 | 106.2 | 162.6 | -70.6 | 0 | 0 | 0 | 0 | 107.3 | C10 | C10-C12 PolarHBondContact O-N 2.91Å; C10-C12 VanDerWaalsContact SG-SG 3.68Å |
| 13 | W | 40.6 | Very low | 49.1 | Very low | 249 Ų | 249 | 148.2 Ų | 148.2 | 94% | 0.943 | 81% | 0.808 | S | S | * | * | | | trans | -53.9 | 139.9 | 180 | -169.5 | -83 | 0 | 0 | 0 | 111.6 | G11 R15 | G11-W13 PolarHBondContact O-N 2.76Å; G11-W13 VanDerWaalsContact O-N 3.16Å; W13-R15 PolarHBondContact O-N 3.3Å |
| 14 | N | 44.9 | Very low | 49 | Very low | 121 Ų | 121 | 148.4 Ų | 148.4 | 65% | 0.647 | 81% | 0.813 | S | S | * | * | | | trans | -58.2 | 127 | -161 | -146.7 | 2.2 | 0 | 0 | 0 | 113.3 | D16 | N14-D16 PolarHBondContact O-N 2.86Š|
| 15 | R | 50.9 | Low | 49.2 | Very low | 229 Ų | 229 | 146.6 Ų | 146.6 | 86% | 0.864 | 81% | 0.807 | S | S | * | * | | | trans | -84.2 | 82.7 | 171.5 | -173.1 | 178.4 | -179.1 | 174.7 | 0.1 | 107.3 | W13 S17 | W13-R15 PolarHBondContact O-N 3.3Å; R15-S17 PolarHBondContact O-N 2.97Å |
| 16 | D | 43.5 | Very low | 49.4 | Very low | 147 Ų | 147 | 149.1 Ų | 149.1 | 79% | 0.786 | 81% | 0.811 | S | S | * | * | | | trans | -71.1 | 76 | 171.8 | -82.4 | -29.2 | 0 | 0 | 0 | 110.2 | N14 K18 | N14-D16 PolarHBondContact O-N 2.86Å; D16-K18 PolarHBondContact O-N 3.11Å |
| 17 | S | 52 | Low | 48.9 | Very low | 94 Ų | 94 | 144 Ų | 144 | 66% | 0.657 | 80% | 0.804 | S | S | * | * | | | trans | -74.2 | 100.2 | 162.1 | -178.8 | 0 | 0 | 0 | 0 | 107.7 | R15 | R15-S17 PolarHBondContact O-N 2.97Š|
| 18 | K | 54.4 | Low | 49.1 | Very low | 193 Ų | 193 | 146.2 Ų | 146.2 | 84% | 0.839 | 80% | 0.804 | S | S | * | * | | | trans | 166.6 | 111.2 | 132.9 | -92 | -176.7 | -174.6 | -165.9 | 0 | 112.1 | D16 | D16-K18 PolarHBondContact O-N 3.11Š|
| 19 | R | 48.8 | Very low | 49.1 | Very low | 249 Ų | 249 | 143.4 Ų | 143.4 | 94% | 0.94 | 80% | 0.796 | S | S | * | * | | | | -171.1 | 127.5 | 125.6 | -113.7 | 176.9 | -168.5 | -150.2 | 1 | 112.5 | | |
| 20 | A | 43.9 | Very low | 48.6 | Very low | 92 Ų | 92 | 141.2 Ų | 141.2 | 76% | 0.76 | 79% | 0.793 | S | S | * | * | | | trans | 55.4 | 107.9 | 151.4 | 0 | 0 | 0 | 0 | 0 | 117.8 | | |
| 21 | S | 52.3 | Low | 48.7 | Very low | 123 Ų | 123 | 145.1 Ų | 145.1 | 86% | 0.86 | 80% | 0.798 | S | S | * | * | | | | 62 | 108.1 | 79.1 | -167.2 | 0 | 0 | 0 | 0 | 113.5 | | |
| 22 | G | 51 | Low | 48.4 | Very low | 83 Ų | 83 | 147 Ų | 147 | 86% | 0.856 | 80% | 0.798 | S | S | * | * | | | trans | 86 | 99.7 | 151.9 | 0 | 0 | 0 | 0 | 0 | 116.7 | | |
| 23 | G | 44.5 | Very low | 47.9 | Very low | 70 Ų | 70 | 147.2 Ų | 147.2 | 72% | 0.722 | 80% | 0.797 | S | S | * | * | | | trans | 172.9 | 87 | 163.3 | 0 | 0 | 0 | 0 | 0 | 112.8 | I25 | G23-I25 PolarHBondContact O-N 2.82Š|
| 24 | S | 50.3 | Low | 47.9 | Very low | 119 Ų | 119 | 141.8 Ų | 141.8 | 83% | 0.832 | 80% | 0.795 | S | S | * | * | | | trans | -71.6 | 106.9 | 166.9 | 60.1 | 0 | 0 | 0 | 0 | 108.8 | Q26 | S24-Q26 PolarHBondContact O-N 3.49Å; S24-Q26 VanDerWaalsContact O-N 3.17Å |
| 25 | I | 51.6 | Low | 47.4 | Very low | 148 Ų | 148 | 139 Ų | 139 | 76% | 0.759 | 79% | 0.794 | S | S | * | * | | | trans | -82.7 | 93.2 | 171.8 | -52.7 | 178.9 | 0 | 0 | 0 | 107.7 | G23 V27 | G23-I25 PolarHBondContact O-N 2.82Å; I25-V27 HydrophobicContact CG2-CG2 3.54Å; I25-V27 PolarHBondContact O-N 3.02Å |
| 26 | Q | 54.4 | Low | 46.6 | Very low | 185 Ų | 185 | 132 Ų | 132 | 86% | 0.864 | 79% | 0.793 | S | S | * | * | | | trans | -71.8 | 103.1 | 155.9 | -89.3 | -174.4 | 14.7 | 0 | 0 | 107.6 | S24 N28 | S24-Q26 PolarHBondContact O-N 3.49Å; S24-Q26 VanDerWaalsContact O-N 3.17Å; Q26-N28 PolarHBondContact O-N 2.71Å |
| 27 | V | 46.1 | Very low | 46.2 | Very low | 122 Ų | 122 | 131.5 Ų | 131.5 | 74% | 0.739 | 80% | 0.795 | S | S | * | * | | | trans | -84.1 | 97.7 | 171.2 | -161.8 | 0 | 0 | 0 | 0 | 107.6 | I25 P29 | I25-V27 HydrophobicContact CG2-CG2 3.54Å; I25-V27 PolarHBondContact O-N 3.02Å; V27-P29 WeakPolarHBondContact O-CD 3.28Å |
| 28 | N | 57.3 | Low | 45.6 | Very low | 135 Ų | 135 | 134.7 Ų | 134.7 | 72% | 0.722 | 80% | 0.8 | S | S | * | * | | | trans | -73 | 118.9 | 169.7 | -163.5 | -21.2 | 0 | 0 | 0 | 108.2 | Q26 K30 | Q26-N28 PolarHBondContact O-N 2.71Å; N28-K30 VanDerWaalsContact C-N 3.3Å; N28-K30 PolarHBondContact O-N 2.73Å |
| 29 | P | 50.1 | Low | 44.7 | Very low | 114 Ų | 114 | 132.6 Ų | 132.6 | 74% | 0.74 | 80% | 0.803 | S | S | * | * | | | trans | -76.3 | 87.6 | 174.4 | 30.3 | -30.5 | 0 | 0 | 0 | 108.7 | V27 K31 | V27-P29 WeakPolarHBondContact O-CD 3.28Å; P29-K31 PolarHBondContact O-N 2.76Å |
| 30 | K | 39.1 | Very low | 44.3 | Very low | 197 Ų | 197 | 125.8 Ų | 125.8 | 86% | 0.857 | 79% | 0.79 | S | S | * | * | | | trans | -64.1 | 104.9 | 161.6 | -104.7 | -178.4 | 176.1 | 176.6 | 0 | 107.7 | N28 S32 | N28-K30 VanDerWaalsContact C-N 3.3Å; N28-K30 PolarHBondContact O-N 2.73Å; K30-S32 PolarHBondContact O-N 3.39Å; K30-S32 VanDerWaalsContact O-N 3.13Å |
| 31 | K | 47.6 | Very low | 44.3 | Very low | 191 Ų | 191 | 128.1 Ų | 128.1 | 83% | 0.83 | 79% | 0.789 | S | S | * | * | | | trans | -43.8 | 113.9 | 161.2 | -71.4 | 174.7 | 176.3 | 177.6 | 0 | 109.1 | P29 V33 | P29-K31 PolarHBondContact O-N 2.76Å; K31-V33 HydrophobicContact CB-CG2 4.41Å |
| 32 | S | 43 | Very low | 43.6 | Very low | 116 Ų | 116 | 133.7 Ų | 133.7 | 81% | 0.811 | 79% | 0.793 | S | S | * | * | | | trans | -105 | 80.5 | 152.8 | 55.9 | 0 | 0 | 0 | 0 | 107.4 | K30 C34 | K30-S32 PolarHBondContact O-N 3.39Å; K30-S32 VanDerWaalsContact O-N 3.13Å; S32-C34 VanDerWaalsContact C-N 3.26Å; S32-C34 PolarHBondContact O-N 3.08Å; S32-C34 VanDerWaalsContact O-N 3.12Å |
| 33 | V | 38.8 | Very low | 43 | Very low | 115 Ų | 115 | 140.7 Ų | 140.7 | 70% | 0.697 | 80% | 0.795 | S | S | * | * | | | trans | -76.9 | 87.8 | 163.2 | 177 | 0 | 0 | 0 | 0 | 105.8 | K31 G35 | K31-V33 HydrophobicContact CB-CG2 4.41Å; V33-G35 PolarHBondContact O-N 3.15Å |
| 34 | C | 41.7 | Very low | 42.6 | Very low | 135 Ų | 135 | 141 Ų | 141 | 91% | 0.912 | 80% | 0.799 | S | S | * | * | | | trans | -83.7 | 95.3 | 155 | -87 | 0 | 0 | 0 | 0 | 106.7 | S32 | S32-C34 VanDerWaalsContact C-N 3.26Å; S32-C34 PolarHBondContact O-N 3.08Å; S32-C34 VanDerWaalsContact O-N 3.12Å |
| 35 | G | 34.4 | Very low | 42.2 | Very low | 61 Ų | 61 | 144 Ų | 144 | 63% | 0.629 | 80% | 0.8 | S | S | * | * | S | Bend | trans | 153.2 | 108.9 | 170.4 | 0 | 0 | 0 | 0 | 0 | 113.4 | V33 | V33-G35 PolarHBondContact O-N 3.15Š|
| 36 | G | 34.6 | Very low | 41.7 | Very low | 82 Ų | 82 | 143.8 Ų | 143.8 | 85% | 0.845 | 80% | 0.795 | S | S | * | * | | | trans | 100.9 | 81.8 | 152.6 | 0 | 0 | 0 | 0 | 0 | 115.7 | | |
| 37 | V | 34.6 | Very low | 41.5 | Very low | 137 Ų | 137 | 142.8 Ų | 142.8 | 83% | 0.83 | 80% | 0.796 | S | S | * | * | | | trans | -90.6 | 115.9 | 156.8 | 169.8 | 0 | 0 | 0 | 0 | 107.8 | | |
| 38 | H | 38.4 | Very low | 41.6 | Very low | 161 Ų | 161 | 145.1 Ų | 145.1 | 75% | 0.745 | 80% | 0.796 | S | S | * | * | | | trans | 44.2 | 112.7 | 151.1 | -77.3 | -95.7 | 0 | 0 | 0 | 120.2 | | |
| 39 | T | 37 | Very low | 41.4 | Very low | 150 Ų | 150 | 148.1 Ų | 148.1 | 92% | 0.92 | 81% | 0.806 | S | S | * | * | | | | -144.5 | 129.8 | 126.2 | 36.9 | 0 | 0 | 0 | 0 | 110 | | |
| 40 | T | 40.2 | Very low | 41.3 | Very low | 106 Ų | 106 | 149.2 Ų | 149.2 | 65% | 0.65 | 81% | 0.805 | S | S | * | * | | | trans | -78.3 | 146.6 | -178.1 | 41.4 | 0 | 0 | 0 | 0 | 113.3 | | |
| 41 | N | 42.7 | Very low | 42 | Very low | 141 Ų | 141 | 148.6 Ų | 148.6 | 75% | 0.754 | 81% | 0.808 | S | S | * | * | | | trans | 59.8 | 118.8 | 145.4 | -54.2 | -16.2 | 0 | 0 | 0 | 119.8 | | |
| 42 | Y | 37.8 | Very low | 42 | Very low | 239 Ų | 239 | 144.8 Ų | 144.8 | 94% | 0.937 | 80% | 0.797 | S | S | * | * | | | trans | -147.9 | 135.3 | 137.3 | -125.6 | -92.7 | 0 | 0 | 0 | 110.2 | | |
| 43 | Y | 39.5 | Very low | 42 | Very low | 231 Ų | 231 | 148.5 Ų | 148.5 | 91% | 0.906 | 79% | 0.793 | S | S | * | * | | | trans | -61.5 | 150.2 | -176.9 | -93.2 | -107.5 | 0 | 0 | 0 | 113.7 | | |
| 44 | G | 36.2 | Very low | 42.7 | Very low | 77 Ų | 77 | 155.3 Ų | 155.3 | 79% | 0.794 | 81% | 0.806 | S | S | * | * | | | trans | -177.1 | 93.9 | 166.2 | 0 | 0 | 0 | 0 | 0 | 111.5 | | |
| 45 | E | 42 | Very low | 43 | Very low | 182 Ų | 182 | 159.6 Ų | 159.6 | 85% | 0.85 | 80% | 0.803 | S | S | * | * | | | trans | -50.4 | 139.7 | 165.8 | -76.9 | 179.5 | 127.2 | 0 | 0 | 112.5 | | |
| 46 | E | 41.3 | Very low | 43.6 | Very low | 143 Ų | 143 | 165.6 Ų | 165.6 | 67% | 0.668 | 82% | 0.817 | S | S | * | * | | | | 163.9 | 118.7 | 103.8 | -85.1 | -156.5 | -170.3 | 0 | 0 | 109.1 | K48 | E46-K48 PolarHBondContact O-N 3.31Å; E46-K48 IonicContact OE2-NZ 3.76Å; E46-K48 PolarHBondContact OE2-NZ 3.21Å |
| 47 | D | 48.9 | Very low | 44 | Very low | 164 Ų | 164 | 165.7 Ų | 165.7 | 88% | 0.877 | 81% | 0.81 | S | S | * | * | | | trans | -57 | 120.5 | 160.3 | -80.2 | -39.2 | 0 | 0 | 0 | 109.8 | | |
| 48 | K | 48.1 | Very low | 44.6 | Very low | 170 Ų | 170 | 167.5 Ų | 167.5 | 74% | 0.739 | 81% | 0.814 | S | S | * | * | | | trans | -161.2 | 92.8 | 150.3 | -98.7 | 148.3 | -161.3 | 154.4 | 0 | 107.6 | E46 D50 | E46-K48 PolarHBondContact O-N 3.31Å; E46-K48 IonicContact OE2-NZ 3.76Å; E46-K48 PolarHBondContact OE2-NZ 3.21Å; K48-D50 PolarHBondContact O-N 3.49Å |
| 49 | E | 54.6 | Low | 45.1 | Very low | 198 Ų | 198 | 170.2 Ų | 170.2 | 93% | 0.925 | 82% | 0.818 | S | S | * | * | | | trans | -57.5 | 103.2 | 154.2 | -78.2 | -177.8 | 144.9 | 0 | 0 | 107.9 | | |
| 50 | D | 46.8 | Very low | 45.7 | Very low | 137 Ų | 137 | 169.6 Ų | 169.6 | 73% | 0.733 | 82% | 0.816 | S | S | * | * | | | trans | -115.1 | 106 | 160.7 | -163.2 | 5.8 | 0 | 0 | 0 | 109.1 | K48 D52 | K48-D50 PolarHBondContact O-N 3.49Å; D50-D52 PolarHBondContact O-N 2.93Å |
| 51 | M | 53.2 | Low | 45.9 | Very low | 185 Ų | 185 | 167.5 Ų | 167.5 | 91% | 0.911 | 82% | 0.815 | S | S | * | * | | | trans | -74.5 | 61.7 | 177.9 | -81.5 | -87.4 | -114.3 | 0 | 0 | 109.9 | | |
| 52 | D | 49.4 | Very low | 46.6 | Very low | 111 Ų | 111 | 166.2 Ų | 166.2 | 59% | 0.594 | 82% | 0.817 | S | S | * | * | | | trans | -122.6 | 125.1 | 175.8 | -147 | 6.2 | 0 | 0 | 0 | 114.2 | D50 | D50-D52 PolarHBondContact O-N 2.93Š|
| 53 | R | 42.6 | Very low | 47.5 | Very low | 194 Ų | 194 | 166.2 Ų | 166.2 | 73% | 0.732 | 82% | 0.816 | S | S | * | * | | | trans | 70.9 | 51.3 | 153.1 | -94.3 | 166.5 | 175 | 179.9 | 0.5 | 119.8 | R55 | R53-R55 PolarHBondContact O-N 3.4Š|
| 54 | R | 52.1 | Low | 48.3 | Very low | 258 Ų | 258 | 165.1 Ų | 165.1 | 97% | 0.974 | 81% | 0.81 | S | S | * | * | T | Hydrogen-bonded Turn | | 10.2 | 11.5 | 107.7 | -115.5 | 178.1 | -164.8 | -122.2 | 3.5 | 123.4 | | |
| 55 | R | 49.7 | Very low | 49.1 | Very low | 225 Ų | 225 | 165 Ų | 165 | 85% | 0.849 | 80% | 0.795 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -142 | -8.6 | -175.2 | -70.7 | -167 | -171.3 | -151.6 | 3 | 118.8 | R53 | R53-R55 PolarHBondContact O-N 3.4Š|
| 56 | M | 45.2 | Very low | 49.6 | Very low | 186 Ų | 186 | 159.9 Ų | 159.9 | 92% | 0.916 | 78% | 0.776 | S | S | * | * | S | Bend | trans | -120.2 | 31.1 | -167.5 | -73.3 | -78.5 | -154.5 | 0 | 0 | 115.9 | | |
| 57 | A | 44 | Very low | 50.1 | Low | 84 Ų | 84 | 156.2 Ų | 156.2 | 69% | 0.694 | 77% | 0.771 | S | S | * | * | | | trans | -144.5 | 71.5 | 167.5 | 0 | 0 | 0 | 0 | 0 | 110.9 | R59 | A57-R59 PolarHBondContact O-N 2.94Š|
| 58 | L | 46.3 | Very low | 50.3 | Low | 176 Ų | 176 | 156.3 Ų | 156.3 | 92% | 0.921 | 76% | 0.763 | S | S | * | * | | | trans | -63.5 | 88.8 | 159.7 | -76.5 | 166.4 | 0 | 0 | 0 | 107.6 | | |
| 59 | R | 50.1 | Low | 50.5 | Low | 218 Ų | 218 | 154.7 Ų | 154.7 | 82% | 0.823 | 76% | 0.756 | S | S | * | * | | | trans | -58.7 | 129.3 | 164.7 | -77.5 | -79.5 | 160.1 | 164.8 | -5.9 | 107.3 | A57 G61 | A57-R59 PolarHBondContact O-N 2.94Å; R59-G61 PolarHBondContact O-N 2.88Å |
| 60 | P | 48.4 | Very low | 50.3 | Low | 137 Ų | 137 | 152 Ų | 152 | 89% | 0.89 | 74% | 0.742 | S | S | * | * | | | trans | -73.2 | 72.2 | 170.7 | 29.3 | -30.5 | 0 | 0 | 0 | 108.3 | | |
| 61 | G | 46 | Very low | 50.7 | Low | 61 Ų | 61 | 152.6 Ų | 152.6 | 63% | 0.629 | 74% | 0.74 | S | S | * | * | | | trans | -103.6 | 109.4 | 179.7 | 0 | 0 | 0 | 0 | 0 | 109 | R59 R63 | R59-G61 PolarHBondContact O-N 2.88Å; G61-R63 PolarHBondContact O-N 2.83Å |
| 62 | S | 55.4 | Low | 50.8 | Low | 114 Ų | 114 | 146.1 Ų | 146.1 | 80% | 0.797 | 71% | 0.713 | S | S | * | * | | | trans | -42.5 | 104.8 | 178.3 | 62.9 | 0 | 0 | 0 | 0 | 114.5 | | |
| 63 | R | 57.6 | Low | 51.3 | Low | 240 Ų | 240 | 150 Ų | 150 | 91% | 0.906 | 72% | 0.719 | S | S | * | * | | | trans | -134.6 | 88.1 | 144.7 | -78.5 | -167.1 | 179.4 | -178.5 | 0.1 | 108.4 | G61 | G61-R63 PolarHBondContact O-N 2.83Š|
| 64 | R | 56.3 | Low | 52 | Low | 208 Ų | 208 | 150.2 Ų | 150.2 | 79% | 0.785 | 72% | 0.72 | S | S | * | * | | | trans | -42.2 | 126.8 | 165 | -71.3 | 176.1 | 172.3 | 168.4 | -2.3 | 109.6 | T66 | R64-T66 HydrophobicContact CB-CG2 3.83Å; R64-T66 WeakPolarHBondContact CB-OG1 3.32Å; R64-T66 HydrophobicContact CG-CG2 4.3Å; R64-T66 PolarHBondContact O-N 2.83Å |
| 65 | P | 52.4 | Low | 52.8 | Low | 74 Ų | 74 | 143 Ų | 143 | 48% | 0.481 | 70% | 0.7 | S | S | . | * | | | trans | -75.5 | 33.4 | 163.4 | 31.4 | -33.2 | 0 | 0 | 0 | 111.2 | A67 F68 F69 | P65-A67 PolarHBondContact O-N 3.25Å; P65-A67 VanDerWaalsContact O-N 3.16Å; P65-F68 PolarHBondContact O-N 2.79Å; P65-F69 HydrophobicContact CB-CD2 4.31Å; P65-F69 HydrophobicContact CB-CE2 4.11Å; P65-F69 HydrophobicContact CG-CD2 4.21Å; P65-F69 HydrophobicContact CG-CE2 3.77Å; P65-F69 VanDerWaalsContact O-CD2 3.22Å; P65-F69 WeakPolarHBondContact O-CD2 3.4Å; P65-F69 PolarHBondContact O-N 3.37Å |
| 66 | T | 52.4 | Low | 53.9 | Low | 75 Ų | 75 | 136.5 Ų | 136.5 | 46% | 0.46 | 69% | 0.686 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -73.7 | -2 | -177.9 | 48.3 | 0 | 0 | 0 | 0 | 113.1 | R64 F70 | R64-T66 HydrophobicContact CB-CG2 3.83Å; R64-T66 WeakPolarHBondContact CB-OG1 3.32Å; R64-T66 HydrophobicContact CG-CG2 4.3Å; R64-T66 PolarHBondContact O-N 2.83Å; T66-F70 HydrophobicContact CG2-CE2 4.43Å; T66-F70 WeakPolarHBondContact O-CD2 3.01Å |
| 67 | A | 53.3 | Low | 55.4 | Low | 66 Ų | 66 | 130.8 Ų | 130.8 | 55% | 0.545 | 66% | 0.662 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -84.7 | -32.8 | 169.6 | 0 | 0 | 0 | 0 | 0 | 112.1 | P65 H71 | P65-A67 PolarHBondContact O-N 3.25Å; P65-A67 VanDerWaalsContact O-N 3.16Å; A67-H71 PolarHBondContact O-CD2 3.35Å |
| 68 | F | 51.5 | Low | 56.9 | Low | 166 Ų | 166 | 132 Ų | 132 | 73% | 0.728 | 66% | 0.657 | S | S | * | * | H | α-helix | trans | -79.1 | -34.1 | -178.1 | -71.1 | -77.2 | 0 | 0 | 0 | 112.7 | P65 S72 | P65-F68 PolarHBondContact O-N 2.79Å; F68-S72 WeakPolarHBondContact O-CB 3.42Å; F68-S72 PolarHBondContact O-N 2.76Å; F68-S72 VanDerWaalsContact O-N 3.13Å; F68-S72 PolarHBondContact O-OG 3.33Å |
| 69 | F | 52.9 | Low | 58.6 | Low | 135 Ų | 135 | 127.8 Ų | 127.8 | 59% | 0.592 | 64% | 0.635 | S | S | * | * | H | α-helix | trans | -72.7 | -25.7 | -178.2 | -77.8 | -72.8 | 0 | 0 | 0 | 114.6 | P65 S72 R73 | P65-F69 HydrophobicContact CB-CD2 4.31Å; P65-F69 HydrophobicContact CB-CE2 4.11Å; P65-F69 HydrophobicContact CG-CD2 4.21Å; P65-F69 HydrophobicContact CG-CE2 3.77Å; P65-F69 VanDerWaalsContact O-CD2 3.22Å; P65-F69 WeakPolarHBondContact O-CD2 3.4Å; P65-F69 PolarHBondContact O-N 3.37Å; F69-S72 WeakPolarHBondContact CA-OG 3.19Å; F69-S72 PolarHBondContact O-OG 2.68Å; F69-S72 VanDerWaalsContact O-OG 3.12Å; F69-R73 PolarHBondContact O-N 2.91Å |
| 70 | F | 51.5 | Low | 60.1 | Low | 142 Ų | 142 | 122.3 Ų | 122.3 | 62% | 0.623 | 62% | 0.621 | S | S | * | * | H | α-helix | trans | -86.8 | -31.3 | -179.7 | -72.1 | -99 | 0 | 0 | 0 | 112.1 | T66 | T66-F70 HydrophobicContact CG2-CE2 4.43Å; T66-F70 WeakPolarHBondContact O-CD2 3.01Å |
| 71 | H | 53.7 | Low | 61.7 | Low | 150 Ų | 150 | 118.7 Ų | 118.7 | 69% | 0.694 | 60% | 0.603 | S | S | * | * | H | α-helix | trans | -75.5 | -32.5 | 171.9 | -72.9 | -41.6 | 0 | 0 | 0 | 113.1 | A67 R73 L75 | A67-H71 PolarHBondContact O-CD2 3.35Å; H71-R73 VanDerWaalsContact C-N 3.34Å; H71-R73 PolarHBondContact O-N 3.13Å; H71-L75 WeakPolarHBondContact O-CB 3.13Å; H71-L75 PolarHBondContact O-N 2.95Å |
| 72 | S | 55.4 | Low | 63.3 | Low | 49 Ų | 49 | 121.9 Ų | 121.9 | 34% | 0.343 | 60% | 0.6 | S | S | . | * | H | α-helix | trans | -69.4 | -30.4 | 175.9 | 60.3 | 0 | 0 | 0 | 0 | 113 | F68 F69 W74 L75 V76 | F68-S72 WeakPolarHBondContact O-CB 3.42Å; F68-S72 PolarHBondContact O-N 2.76Å; F68-S72 VanDerWaalsContact O-N 3.13Å; F68-S72 PolarHBondContact O-OG 3.33Å; F69-S72 WeakPolarHBondContact CA-OG 3.19Å; F69-S72 PolarHBondContact O-OG 2.68Å; F69-S72 VanDerWaalsContact O-OG 3.12Å; S72-W74 PolarHBondContact O-N 3.04Å; S72-L75 PolarHBondContact O-N 3.03Å; S72-V76 VanDerWaalsContact O-CB 3.3Å; S72-V76 WeakPolarHBondContact O-CB 3.28Å; S72-V76 WeakPolarHBondContact O-CG2 3.4Å; S72-V76 PolarHBondContact O-N 3.49Å |
| 73 | R | 59.4 | Low | 64.4 | Low | 192 Ų | 192 | 122.4 Ų | 122.4 | 73% | 0.725 | 59% | 0.588 | S | S | * | * | H | α-helix | trans | -65.4 | -21.6 | -177.7 | -158.5 | 169.2 | -178.6 | 176.8 | -0.2 | 113.9 | F69 H71 P77 | F69-R73 PolarHBondContact O-N 2.91Å; H71-R73 VanDerWaalsContact C-N 3.34Å; H71-R73 PolarHBondContact O-N 3.13Å; R73-P77 VanDerWaalsContact O-CD 3.26Å; R73-P77 WeakPolarHBondContact O-CD 3.41Å; R73-P77 VanDerWaalsContact O-CG 3.31Å; R73-P77 WeakPolarHBondContact O-CG 3.09Å |
| 74 | W | 59.1 | Low | 65.4 | Low | 199 Ų | 199 | 116.1 Ų | 116.1 | 75% | 0.754 | 57% | 0.572 | S | S | * | * | H | α-helix | trans | -106.2 | -30.2 | 176.9 | -77.2 | 31.3 | 0 | 0 | 0 | 112.6 | S72 P77 N78 | S72-W74 PolarHBondContact O-N 3.04Å; W74-P77 WeakPolarHBondContact O-CD 3.35Å; W74-N78 PolarHBondContact O-ND2 3.49Å |
| 75 | L | 68 | Low | 66.4 | Low | 106 Ų | 106 | 108.7 Ų | 108.7 | 56% | 0.555 | 56% | 0.56 | S | S | * | * | H | α-helix | trans | -74.2 | -37 | -179.6 | -159.4 | 136.6 | 0 | 0 | 0 | 111.9 | H71 S72 L79 | H71-L75 WeakPolarHBondContact O-CB 3.13Å; H71-L75 PolarHBondContact O-N 2.95Å; S72-L75 PolarHBondContact O-N 3.03Å; L75-L79 HydrophobicContact CD2-CD1 3.99Å; L75-L79 HydrophobicContact CD2-CD2 4.48Å; L75-L79 HydrophobicContact CG-CD1 4.43Å; L75-L79 WeakPolarHBondContact O-CB 3.37Å; L75-L79 PolarHBondContact O-N 2.91Å |
| 76 | V | 73.2 | Confident | 67.3 | Low | 89 Ų | 89 | 110 Ų | 110 | 54% | 0.539 | 56% | 0.562 | S | S | . | * | H | α-helix | trans | -62.7 | -52.5 | 178.3 | 174.4 | 0 | 0 | 0 | 0 | 113 | S72 N78 L79 L80 | S72-V76 VanDerWaalsContact O-CB 3.3Å; S72-V76 WeakPolarHBondContact O-CB 3.28Å; S72-V76 WeakPolarHBondContact O-CG2 3.4Å; S72-V76 PolarHBondContact O-N 3.49Å; V76-N78 VanDerWaalsContact C-N 3.31Å; V76-N78 PolarHBondContact O-N 2.98Å; V76-L79 PolarHBondContact O-N 3.5Å; V76-L80 WeakPolarHBondContact O-CB 3.4Å; V76-L80 PolarHBondContact O-N 3.03Å |
| 77 | P | 77 | Confident | 68 | Low | 65 Ų | 65 | 110.6 Ų | 110.6 | 42% | 0.422 | 57% | 0.57 | S | S | . | * | H | α-helix | trans | -66.4 | -32.3 | 179.9 | 24.4 | -33.8 | 0 | 0 | 0 | 112.9 | R73 W74 A81 | R73-P77 VanDerWaalsContact O-CD 3.26Å; R73-P77 WeakPolarHBondContact O-CD 3.41Å; R73-P77 VanDerWaalsContact O-CG 3.31Å; R73-P77 WeakPolarHBondContact O-CG 3.09Å; W74-P77 WeakPolarHBondContact O-CD 3.35Å; P77-A81 VanDerWaalsContact O-CB 3.28Å; P77-A81 WeakPolarHBondContact O-CB 3.31Å; P77-A81 PolarHBondContact O-N 3.22Å |
| 78 | N | 75.7 | Confident | 68.2 | Low | 110 Ų | 110 | 110.2 Ų | 110.2 | 59% | 0.588 | 57% | 0.572 | S | S | * | * | H | α-helix | trans | -70.9 | -43.1 | 177.1 | -76.6 | -36.6 | 0 | 0 | 0 | 112.5 | W74 V76 L80 A81 F82 | W74-N78 PolarHBondContact O-ND2 3.49Å; V76-N78 VanDerWaalsContact C-N 3.31Å; V76-N78 PolarHBondContact O-N 2.98Å; N78-L80 VanDerWaalsContact C-N 3.34Å; N78-A81 PolarHBondContact O-N 3.35Å; N78-F82 WeakPolarHBondContact O-CB 3.47Å; N78-F82 PolarHBondContact O-N 3.18Å |
| 79 | L | 81.6 | Confident | 68.5 | Low | 88 Ų | 88 | 105.5 Ų | 105.5 | 46% | 0.461 | 56% | 0.564 | S | S | . | * | H | α-helix | trans | -63.7 | -42.8 | 172.6 | -113.7 | 74.2 | 0 | 0 | 0 | 110.9 | L75 V76 F82 F83 | L75-L79 HydrophobicContact CD2-CD1 3.99Å; L75-L79 HydrophobicContact CD2-CD2 4.48Å; L75-L79 HydrophobicContact CG-CD1 4.43Å; L75-L79 WeakPolarHBondContact O-CB 3.37Å; L75-L79 PolarHBondContact O-N 2.91Å; V76-L79 PolarHBondContact O-N 3.5Å; L79-F82 WeakPolarHBondContact O-CB 3.48Å; L79-F82 PolarHBondContact O-N 2.91Å; L79-F83 HydrophobicContact CB-CD2 4.44Å; L79-F83 HydrophobicContact CB-CE2 4.32Å; L79-F83 HydrophobicContact CD2-CE2 3.98Å; L79-F83 HydrophobicContact CG-CE2 4Å; L79-F83 WeakPolarHBondContact O-CD2 3.3Å; L79-F83 PolarHBondContact O-N 3.4Å |
| 80 | L | 81.9 | Confident | 68.7 | Low | 102 Ų | 102 | 100.7 Ų | 100.7 | 53% | 0.534 | 55% | 0.552 | S | S | . | * | H | α-helix | trans | -60.3 | -48.7 | 178.2 | -175.9 | 63.7 | 0 | 0 | 0 | 110.6 | V76 N78 F82 F83 L84 | V76-L80 WeakPolarHBondContact O-CB 3.4Å; V76-L80 PolarHBondContact O-N 3.03Å; N78-L80 VanDerWaalsContact C-N 3.34Å; L80-F82 VanDerWaalsContact C-N 3.28Å; L80-F82 PolarHBondContact O-N 2.96Å; L80-F83 PolarHBondContact O-N 3.4Å; L80-L84 HydrophobicContact CD1-CD1 3.58Å; L80-L84 HydrophobicContact CD2-CD1 4.39Å; L80-L84 HydrophobicContact CG-CD1 3.49Å; L80-L84 VanDerWaalsContact CG-CD1 3.49Å; L80-L84 WeakPolarHBondContact O-CB 3.2Å; L80-L84 WeakPolarHBondContact O-CD1 3.26Å; L80-L84 PolarHBondContact O-N 2.89Å |
| 81 | A | 81.6 | Confident | 68.9 | Low | 62 Ų | 62 | 98.6 Ų | 98.6 | 51% | 0.512 | 55% | 0.553 | S | S | . | * | H | α-helix | trans | -60.2 | -36.8 | 175.3 | 0 | 0 | 0 | 0 | 0 | 112.7 | P77 N78 G85 | P77-A81 VanDerWaalsContact O-CB 3.28Å; P77-A81 WeakPolarHBondContact O-CB 3.31Å; P77-A81 PolarHBondContact O-N 3.22Å; N78-A81 PolarHBondContact O-N 3.35Å; A81-G85 PolarHBondContact O-N 3.2Å |
| 82 | F | 79.5 | Confident | 69 | Low | 128 Ų | 128 | 97.8 Ų | 97.8 | 56% | 0.561 | 55% | 0.553 | S | S | * | * | H | α-helix | trans | -64.8 | -47.2 | 174.8 | 179 | -100.2 | 0 | 0 | 0 | 112.2 | N78 L79 L80 G85 L86 | N78-F82 WeakPolarHBondContact O-CB 3.47Å; N78-F82 PolarHBondContact O-N 3.18Å; L79-F82 WeakPolarHBondContact O-CB 3.48Å; L79-F82 PolarHBondContact O-N 2.91Å; L80-F82 VanDerWaalsContact C-N 3.28Å; L80-F82 PolarHBondContact O-N 2.96Å; F82-G85 PolarHBondContact O-N 3.44Å; F82-L86 HydrophobicContact CD1-CD1 3.74Å; F82-L86 HydrophobicContact CE1-CD1 3.28Å; F82-L86 HydrophobicContact CE1-CG 4.41Å; F82-L86 HydrophobicContact CE2-CD1 4.2Å; F82-L86 HydrophobicContact CG-CD1 4.39Å; F82-L86 HydrophobicContact CZ-CD1 3.55Å; F82-L86 HydrophobicContact CZ-CG 4.42Å; F82-L86 WeakPolarHBondContact O-CB 3.45Å; F82-L86 WeakPolarHBondContact O-CG 3.13Å; F82-L86 PolarHBondContact O-N 3.16Å |
| 83 | F | 78 | Confident | 69 | Low | 124 Ų | 124 | 104.4 Ų | 104.4 | 54% | 0.544 | 58% | 0.578 | S | S | . | * | H | α-helix | trans | -68.2 | -35.1 | 176.2 | -72.6 | -66.2 | 0 | 0 | 0 | 112.8 | L79 L80 L86 S87 | L79-F83 HydrophobicContact CB-CD2 4.44Å; L79-F83 HydrophobicContact CB-CE2 4.32Å; L79-F83 HydrophobicContact CD2-CE2 3.98Å; L79-F83 HydrophobicContact CG-CE2 4Å; L79-F83 WeakPolarHBondContact O-CD2 3.3Å; L79-F83 PolarHBondContact O-N 3.4Å; L80-F83 PolarHBondContact O-N 3.4Å; F83-L86 PolarHBondContact O-N 3.13Å; F83-S87 WeakPolarHBondContact O-CB 3.04Å; F83-S87 PolarHBondContact O-N 3.04Å |
| 84 | L | 79.7 | Confident | 69.1 | Low | 109 Ų | 109 | 101.2 Ų | 101.2 | 57% | 0.571 | 57% | 0.574 | S | S | * | * | H | α-helix | trans | -68.3 | -38.5 | 172.7 | -89.9 | 123.8 | 0 | 0 | 0 | 112.1 | L80 S87 G88 | L80-L84 HydrophobicContact CD1-CD1 3.58Å; L80-L84 HydrophobicContact CD2-CD1 4.39Å; L80-L84 HydrophobicContact CG-CD1 3.49Å; L80-L84 VanDerWaalsContact CG-CD1 3.49Å; L80-L84 WeakPolarHBondContact O-CB 3.2Å; L80-L84 WeakPolarHBondContact O-CD1 3.26Å; L80-L84 PolarHBondContact O-N 2.89Å; L84-S87 PolarHBondContact O-N 3.5Å; L84-G88 PolarHBondContact O-N 2.77Å |
| 85 | G | 75.6 | Confident | 69.3 | Low | 52 Ų | 52 | 97.1 Ų | 97.1 | 54% | 0.536 | 57% | 0.573 | S | S | . | * | H | α-helix | trans | -64.5 | -41.1 | 173.4 | 0 | 0 | 0 | 0 | 0 | 112.4 | A81 F82 A89 | A81-G85 PolarHBondContact O-N 3.2Å; F82-G85 PolarHBondContact O-N 3.44Å; G85-A89 PolarHBondContact O-N 2.86Å |
| 86 | L | 71.3 | Confident | 68.9 | Low | 100 Ų | 100 | 99.6 Ų | 99.6 | 52% | 0.524 | 58% | 0.584 | S | S | . | * | H | α-helix | trans | -70.1 | -35.9 | 173.3 | -72.3 | 172.4 | 0 | 0 | 0 | 112.6 | F82 F83 A89 | F82-L86 HydrophobicContact CD1-CD1 3.74Å; F82-L86 HydrophobicContact CE1-CD1 3.28Å; F82-L86 HydrophobicContact CE1-CG 4.41Å; F82-L86 HydrophobicContact CE2-CD1 4.2Å; F82-L86 HydrophobicContact CG-CD1 4.39Å; F82-L86 HydrophobicContact CZ-CD1 3.55Å; F82-L86 HydrophobicContact CZ-CG 4.42Å; F82-L86 WeakPolarHBondContact O-CB 3.45Å; F82-L86 WeakPolarHBondContact O-CG 3.13Å; F82-L86 PolarHBondContact O-N 3.16Å; F83-L86 PolarHBondContact O-N 3.13Å; L86-A89 CarbonylContact O-C 3.45Å; L86-A89 PolarHBondContact O-N 3.12Å |
| 87 | S | 67.2 | Low | 68.4 | Low | 89 Ų | 89 | 101 Ų | 101 | 62% | 0.622 | 60% | 0.595 | S | S | * | * | H | α-helix | trans | -75.6 | -27.4 | 177.6 | -174.7 | 0 | 0 | 0 | 0 | 112.7 | F83 L84 G90 | F83-S87 WeakPolarHBondContact O-CB 3.04Å; F83-S87 PolarHBondContact O-N 3.04Å; L84-S87 PolarHBondContact O-N 3.5Å; S87-G90 WeakPolarHBondContact O-CA 2.99Å; S87-G90 PolarHBondContact O-N 3.22Å |
| 88 | G | 59.4 | Low | 68 | Low | 57 Ų | 57 | 108.1 Ų | 108.1 | 59% | 0.588 | 61% | 0.614 | S | S | * | * | H | α-helix | trans | -70.5 | -22.9 | 171.1 | 0 | 0 | 0 | 0 | 0 | 112.4 | L84 | L84-G88 PolarHBondContact O-N 2.77Å |
| 89 | A | 57.4 | Low | 67.2 | Low | 68 Ų | 68 | 108 Ų | 108 | 56% | 0.562 | 62% | 0.619 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -88.6 | 20.3 | 163.1 | 0 | 0 | 0 | 0 | 0 | 112.5 | G85 L86 | G85-A89 PolarHBondContact O-N 2.86Å; L86-A89 CarbonylContact O-C 3.45Å; L86-A89 PolarHBondContact O-N 3.12Å |
| 90 | G | 56.8 | Low | 66.4 | Low | 33 Ų | 33 | 109.8 Ų | 109.8 | 34% | 0.34 | 63% | 0.629 | S | S | . | * | S | Bend | trans | -50.2 | 147 | 164.9 | 0 | 0 | 0 | 0 | 0 | 109.8 | S87 I92 | S87-G90 WeakPolarHBondContact O-CA 2.99Å; S87-G90 PolarHBondContact O-N 3.22Å; G90-I92 VanDerWaalsContact C-N 3.27Å; G90-I92 WeakPolarHBondContact O-CG1 3.34Å; G90-I92 PolarHBondContact O-N 3.5Å |
| 91 | P | 56.3 | Low | 65.4 | Low | 98 Ų | 98 | 108.4 Ų | 108.4 | 64% | 0.636 | 64% | 0.64 | S | S | * | * | S | Bend | trans | -55.8 | 78 | -137.4 | 31.9 | -38.4 | 0 | 0 | 0 | 113.9 | H93 L94 | P91-H93 PolarHBondContact O-N 2.98Å; P91-L94 HydrophobicContact CB-CD1 4.4Å; P91-L94 HydrophobicContact CG-CD1 4.35Å; P91-L94 PolarHBondContact O-N 3.47Å; P91-L94 VanDerWaalsContact O-N 3.13Å |
| 92 | I | 54.9 | Low | 64.5 | Low | 134 Ų | 134 | 115.1 Ų | 115.1 | 69% | 0.687 | 65% | 0.652 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -77.9 | 29.3 | 170.7 | -34 | -172.3 | 0 | 0 | 0 | 110.2 | G90 | G90-I92 VanDerWaalsContact C-N 3.27Å; G90-I92 WeakPolarHBondContact O-CG1 3.34Å; G90-I92 PolarHBondContact O-N 3.5Å |
| 93 | H | 55.9 | Low | 63.9 | Low | 188 Ų | 188 | 120 Ų | 120 | 87% | 0.87 | 67% | 0.666 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -116.7 | -6.5 | 166.7 | -73 | -63.4 | 0 | 0 | 0 | 112 | P91 P95 | P91-H93 PolarHBondContact O-N 2.98Å; H93-P95 WeakPolarHBondContact O-CD 3.42Å |
| 94 | L | 61 | Low | 63 | Low | 124 Ų | 124 | 122.6 Ų | 122.6 | 65% | 0.649 | 68% | 0.68 | S | S | * | * | S | Bend | trans | -78.9 | 121 | 157.1 | -74.8 | 166.2 | 0 | 0 | 0 | 106.3 | P91 M96 | P91-L94 HydrophobicContact CB-CD1 4.4Å; P91-L94 HydrophobicContact CG-CD1 4.35Å; P91-L94 PolarHBondContact O-N 3.47Å; P91-L94 VanDerWaalsContact O-N 3.13Å; L94-M96 PolarHBondContact O-N 3.23Å |
| 95 | P | 63.7 | Low | 62.1 | Low | 114 Ų | 114 | 128.7 Ų | 128.7 | 74% | 0.74 | 70% | 0.695 | S | S | * | * | | | trans | -59.1 | 100.5 | 163.5 | 26.3 | -30.7 | 0 | 0 | 0 | 104.9 | H93 P97 | H93-P95 WeakPolarHBondContact O-CD 3.42Å; P95-P97 WeakPolarHBondContact O-CD 3.39Å |
| 96 | M | 60.1 | Low | 61.2 | Low | 158 Ų | 158 | 132.2 Ų | 132.2 | 78% | 0.778 | 71% | 0.706 | S | S | * | * | | | trans | -50.9 | 114.3 | 167.5 | -160.1 | 81.2 | 66.2 | 0 | 0 | 104.2 | L94 W98 | L94-M96 PolarHBondContact O-N 3.23Å; M96-W98 PolarHBondContact O-N 3.16Å |
| 97 | P | 61.7 | Low | 60.6 | Low | 119 Ų | 119 | 133.7 Ų | 133.7 | 77% | 0.773 | 71% | 0.714 | S | S | * | * | | | trans | -69.5 | 92.8 | 175.1 | 27.6 | -29.1 | 0 | 0 | 0 | 104.5 | P95 P99 | P95-P97 WeakPolarHBondContact O-CD 3.39Å; P97-P99 VanDerWaalsContact O-N 3.17Å |
| 98 | W | 67.9 | Low | 59.9 | Low | 213 Ų | 213 | 133.6 Ų | 133.6 | 81% | 0.807 | 71% | 0.706 | S | S | * | * | | | trans | -47.7 | 126.6 | 171.3 | -170.1 | -92.9 | 0 | 0 | 0 | 106.2 | M96 N100 | M96-W98 PolarHBondContact O-N 3.16Å; W98-N100 VanDerWaalsContact C-N 3.28Å; W98-N100 PolarHBondContact O-N 3.33Å |
| 99 | P | 58.9 | Low | 59.6 | Low | 109 Ų | 109 | 135.7 Ų | 135.7 | 71% | 0.708 | 71% | 0.71 | S | S | * | * | | | trans | -60.5 | 103.6 | -179.8 | 24 | -30.7 | 0 | 0 | 0 | 105.9 | P97 G101 | P97-P99 VanDerWaalsContact O-N 3.17Å; P99-G101 VanDerWaalsContact C-N 3.29Å; P99-G101 PolarHBondContact O-N 2.76Å |
| 100 | N | 64.9 | Low | 59.3 | Low | 125 Ų | 125 | 140.3 Ų | 140.3 | 67% | 0.668 | 72% | 0.719 | S | S | * | * | | | trans | -66.6 | 98.2 | -178.4 | -172.9 | -3.6 | 0 | 0 | 0 | 105 | W98 R102 | W98-N100 VanDerWaalsContact C-N 3.28Å; W98-N100 PolarHBondContact O-N 3.33Å; N100-R102 PolarHBondContact O-N 3.2Å; N100-R102 VanDerWaalsContact OD1-CB 3.32Å; N100-R102 WeakPolarHBondContact OD1-CB 3.36Å; N100-R102 PolarHBondContact OD1-N 3.04Å |
| 101 | G | 62.5 | Low | 58.9 | Low | 73 Ų | 73 | 144 Ų | 144 | 75% | 0.753 | 74% | 0.735 | S | S | * | * | | | trans | -65 | 22.1 | 178 | 0 | 0 | 0 | 0 | 0 | 113.4 | P99 R103 | P99-G101 VanDerWaalsContact C-N 3.29Å; P99-G101 PolarHBondContact O-N 2.76Å; G101-R103 PolarHBondContact O-N 2.83Å |
| 102 | R | 62.6 | Low | 58.4 | Low | 203 Ų | 203 | 146.6 Ų | 146.6 | 77% | 0.766 | 74% | 0.739 | S | S | * | * | | | trans | -72.7 | 84 | 168.8 | -164.7 | 173.3 | -165.4 | 156.5 | 2.7 | 107.1 | N100 H104 | N100-R102 PolarHBondContact O-N 3.2Å; N100-R102 VanDerWaalsContact OD1-CB 3.32Å; N100-R102 WeakPolarHBondContact OD1-CB 3.36Å; N100-R102 PolarHBondContact OD1-N 3.04Å; R102-H104 PolarHBondContact O-N 2.68Å |
| 103 | R | 65.5 | Low | 58.1 | Low | 229 Ų | 229 | 148.3 Ų | 148.3 | 86% | 0.864 | 75% | 0.749 | S | S | * | * | | | trans | -39 | 116 | 166.6 | -65.8 | 179.8 | 174.2 | -169.6 | -3.3 | 107.9 | G101 R105 | G101-R103 PolarHBondContact O-N 2.83Å; R103-R105 PolarHBondContact O-N 3.17Å |
| 104 | H | 59.6 | Low | 57.9 | Low | 179 Ų | 179 | 143.8 Ų | 143.8 | 83% | 0.829 | 74% | 0.738 | S | S | * | * | | | trans | -54.4 | 109.4 | 164.7 | -90.8 | -94.2 | 0 | 0 | 0 | 105.6 | R102 V106 | R102-H104 PolarHBondContact O-N 2.68Å; H104-V106 PolarHBondContact O-N 3.28Å |
| 105 | R | 60.1 | Low | 56.9 | Low | 238 Ų | 238 | 143.5 Ų | 143.5 | 90% | 0.898 | 74% | 0.742 | S | S | * | * | | | trans | -64.3 | 99 | 161.9 | -71.7 | -175.3 | 178.5 | 131.7 | -1 | 103.8 | R103 L107 | R103-R105 PolarHBondContact O-N 3.17Å; R105-L107 PolarHBondContact O-N 3.26Å |
| 106 | V | 57 | Low | 55.9 | Low | 126 Ų | 126 | 146.6 Ų | 146.6 | 76% | 0.764 | 75% | 0.746 | S | S | * | * | | | trans | -49 | 111 | 166.4 | 173.1 | 0 | 0 | 0 | 0 | 104.9 | H104 D108 | H104-V106 PolarHBondContact O-N 3.28Å; V106-D108 PolarHBondContact O-N 2.91Å; V106-D108 VanDerWaalsContact O-N 3.11Å |
| 107 | L | 58.4 | Low | 55 | Low | 131 Ų | 131 | 146.2 Ų | 146.2 | 69% | 0.686 | 74% | 0.742 | S | S | * | * | | | trans | -64.1 | 112.5 | 170.6 | -149.2 | 90.1 | 0 | 0 | 0 | 104.4 | R105 P109 | R105-L107 PolarHBondContact O-N 3.26Å; L107-P109 WeakPolarHBondContact O-CD 3.22Å |
| 108 | D | 52.6 | Low | 54.3 | Low | 86 Ų | 86 | 145 Ų | 145 | 46% | 0.46 | 74% | 0.742 | S | S | . | * | | | trans | -55.2 | 121.1 | 176 | -170.2 | -6.6 | 0 | 0 | 0 | 108.5 | V106 H110 T111 | V106-D108 PolarHBondContact O-N 2.91Å; V106-D108 VanDerWaalsContact O-N 3.11Å; D108-H110 PolarHBondContact O-N 3.13Å; D108-H110 IonicContact OD1-CD2 3.21Å; D108-H110 PolarHBondContact OD1-N 3Å; D108-T111 PolarHBondContact O-N 3.12Å |
| 109 | P | 52.9 | Low | 53.1 | Low | 102 Ų | 102 | 140.6 Ų | 140.6 | 66% | 0.662 | 74% | 0.741 | S | S | * | * | G | 310 helix | trans | -59.7 | -17.1 | 178.3 | -20.2 | 31.3 | 0 | 0 | 0 | 112.6 | L107 T111 | L107-P109 WeakPolarHBondContact O-CD 3.22Å; P109-T111 VanDerWaalsContact C-N 3.34Å; P109-T111 PolarHBondContact O-N 3.45Å |
| 110 | H | 52.3 | Low | 52.4 | Low | 164 Ų | 164 | 138.5 Ų | 138.5 | 76% | 0.759 | 74% | 0.739 | S | S | * | * | G | 310 helix | trans | -81.1 | -4.8 | -177.9 | -76.3 | -71.5 | 0 | 0 | 0 | 115.3 | D108 | D108-H110 PolarHBondContact O-N 3.13Å; D108-H110 IonicContact OD1-CD2 3.21Å; D108-H110 PolarHBondContact OD1-N 3Å |
| 111 | T | 48.9 | Very low | 51.7 | Low | 110 Ų | 110 | 143.7 Ų | 143.7 | 68% | 0.675 | 75% | 0.749 | S | S | * | * | G | 310 helix | trans | -94.3 | 0.7 | 174 | -34.6 | 0 | 0 | 0 | 0 | 113.7 | D108 P109 | D108-T111 PolarHBondContact O-N 3.12Å; P109-T111 VanDerWaalsContact C-N 3.34Å; P109-T111 PolarHBondContact O-N 3.45Å |
| 112 | Q | 44.4 | Very low | 50.6 | Low | 153 Ų | 153 | 152 Ų | 152 | 72% | 0.715 | 76% | 0.758 | S | S | * | * | S | Bend | trans | -90 | 0.6 | 177.9 | -68.5 | -161.4 | 10.2 | 0 | 0 | 114.5 | S114 | Q112-S114 PolarHBondContact O-N 2.94Š|
| 113 | L | 48.3 | Very low | 49.8 | Very low | 171 Ų | 171 | 151.5 Ų | 151.5 | 90% | 0.895 | 76% | 0.762 | S | S | * | * | S | Bend | trans | -98 | 42.8 | 176.3 | -146.4 | 88.6 | 0 | 0 | 0 | 112.5 | | |
| 114 | S | 51.6 | Low | 49 | Very low | 92 Ų | 92 | 146.9 Ų | 146.9 | 64% | 0.643 | 76% | 0.761 | S | S | * | * | S | Bend | trans | -162.6 | 137.8 | 163 | -170.5 | 0 | 0 | 0 | 0 | 109.6 | Q112 | Q112-S114 PolarHBondContact O-N 2.94Š|
| 115 | T | 41.9 | Very low | 48.6 | Very low | 119 Ų | 119 | 144.4 Ų | 144.4 | 73% | 0.73 | 76% | 0.758 | S | S | * | * | | | trans | 77.2 | 61 | 172.8 | 16.5 | 0 | 0 | 0 | 0 | 117.2 | E117 | T115-E117 PolarHBondContact O-N 3.03Š|
| 116 | H | 41.7 | Very low | 48.4 | Very low | 179 Ų | 179 | 137 Ų | 137 | 83% | 0.829 | 75% | 0.748 | S | S | * | * | | | trans | -74.1 | 83.2 | 134.6 | -177.4 | -74 | 0 | 0 | 0 | 107.7 | | |
| 117 | E | 42.3 | Very low | 48.2 | Very low | 149 Ų | 149 | 137 Ų | 137 | 70% | 0.696 | 75% | 0.751 | S | S | * | * | | | trans | -158.6 | 101.8 | 162 | -85.6 | -49 | 132.9 | 0 | 0 | 109.1 | T115 | T115-E117 PolarHBondContact O-N 3.03Š|
| 118 | A | 44.9 | Very low | 47.8 | Very low | 94 Ų | 94 | 141.5 Ų | 141.5 | 78% | 0.777 | 76% | 0.759 | S | S | * | * | | | trans | -145.2 | 124.9 | 143 | 0 | 0 | 0 | 0 | 0 | 106.4 | | |
| 119 | P | 44 | Very low | 47.4 | Very low | 120 Ų | 120 | 143.7 Ų | 143.7 | 78% | 0.779 | 78% | 0.775 | S | S | * | * | | | | -142 | 125.5 | 94 | 33 | -16.2 | 0 | 0 | 0 | 112.8 | | |
| 120 | G | 43.5 | Very low | 46.9 | Very low | 65 Ų | 65 | 148.2 Ų | 148.2 | 67% | 0.67 | 79% | 0.79 | S | S | * | * | S | Bend | trans | 91.7 | 124.5 | 151 | 0 | 0 | 0 | 0 | 0 | 117 | | |
| 121 | R | 51.4 | Low | 46.8 | Very low | 235 Ų | 235 | 149.9 Ų | 149.9 | 89% | 0.887 | 80% | 0.795 | S | S | * | * | | | trans | 78.8 | 77.8 | 142.3 | -154.7 | -173.5 | -142.7 | -106.8 | 6 | 117.7 | | |
| 122 | W | 39.3 | Very low | 46.5 | Very low | 248 Ų | 248 | 149.2 Ų | 149.2 | 94% | 0.939 | 80% | 0.8 | S | S | * | * | | | trans | -135.5 | 107.8 | 149.8 | -59.7 | 95 | 0 | 0 | 0 | 109.8 | | |
| 123 | K | 46 | Very low | 46.7 | Very low | 192 Ų | 192 | 147.7 Ų | 147.7 | 84% | 0.835 | 81% | 0.805 | S | S | * | * | | | trans | -59.3 | 138.6 | 167.7 | -81.8 | 176.8 | 171.5 | -176.5 | 0 | 108.6 | V125 | K123-V125 PolarHBondContact O-N 3.32Å; K123-V125 VanDerWaalsContact O-N 3.1Å |
| 124 | P | 47.2 | Very low | 47.6 | Very low | 132 Ų | 132 | 144.2 Ų | 144.2 | 86% | 0.857 | 79% | 0.793 | S | S | * | * | | | trans | -75.7 | 102.9 | 171.2 | 28.9 | -29.1 | 0 | 0 | 0 | 109.1 | | |
| 125 | V | 51.4 | Low | 47.3 | Very low | 126 Ų | 126 | 149 Ų | 149 | 76% | 0.764 | 81% | 0.805 | S | S | * | * | | | trans | -88.6 | 106 | 160.2 | 173.8 | 0 | 0 | 0 | 0 | 106.2 | K123 P127 | K123-V125 PolarHBondContact O-N 3.32Å; K123-V125 VanDerWaalsContact O-N 3.1Å; V125-P127 VanDerWaalsContact O-CD 3.28Å; V125-P127 WeakPolarHBondContact O-CD 3.46Å |
| 126 | A | 57 | Low | 47.6 | Very low | 84 Ų | 84 | 148.6 Ų | 148.6 | 69% | 0.694 | 80% | 0.802 | S | S | * | * | | | trans | -71.1 | 120 | 173.8 | 0 | 0 | 0 | 0 | 0 | 109.8 | R128 | A126-R128 PolarHBondContact O-N 3.21Š|
| 127 | P | 53 | Low | 48 | Very low | 125 Ų | 125 | 147.5 Ų | 147.5 | 81% | 0.812 | 80% | 0.802 | S | S | * | * | | | trans | -79.9 | 113.4 | 167.7 | -6.3 | 25.5 | 0 | 0 | 0 | 108.1 | V125 | V125-P127 VanDerWaalsContact O-CD 3.28Å; V125-P127 WeakPolarHBondContact O-CD 3.46Å |
| 128 | R | 48.5 | Very low | 48.4 | Very low | 226 Ų | 226 | 147.2 Ų | 147.2 | 85% | 0.853 | 80% | 0.804 | S | S | * | * | | | trans | -62.4 | 131.9 | 170.8 | -68 | 176 | 172.7 | 168.6 | -3.2 | 109.4 | A126 | A126-R128 PolarHBondContact O-N 3.21Š|
| 129 | T | 45.8 | Very low | 48.2 | Very low | 131 Ų | 131 | 150.9 Ų | 150.9 | 80% | 0.804 | 81% | 0.805 | S | S | * | * | | | trans | 56.4 | 111.3 | 150.1 | 56.9 | 0 | 0 | 0 | 0 | 118.5 | | |
| 130 | M | 41.3 | Very low | 48.5 | Very low | 197 Ų | 197 | 160 Ų | 160 | 97% | 0.97 | 82% | 0.824 | S | S | * | * | | | trans | -135.7 | 125.7 | 138.9 | -108.7 | 166.2 | 85.6 | 0 | 0 | 109.1 | | |
| 131 | K | 49.8 | Very low | 48.8 | Very low | 200 Ų | 200 | 164.8 Ų | 164.8 | 87% | 0.87 | 83% | 0.832 | S | S | * | * | | | trans | -83.5 | 162 | 177.2 | -76.9 | -174.4 | 173.3 | -176.5 | 0 | 110.5 | | |
| 132 | A | 43.5 | Very low | 48.6 | Very low | 95 Ų | 95 | 161.1 Ų | 161.1 | 79% | 0.785 | 83% | 0.829 | S | S | * | * | | | trans | 76.4 | 135.6 | 159.8 | 0 | 0 | 0 | 0 | 0 | 115 | | |
| 133 | C | 48.5 | Very low | 49.1 | Very low | 121 Ų | 121 | 156.3 Ų | 156.3 | 82% | 0.818 | 82% | 0.823 | S | S | * | * | | | cis | -162.6 | 175.2 | 8.3 | -113.6 | 0 | 0 | 0 | 0 | 108.8 | | |
| 134 | P | 66.4 | Low | 49.3 | Very low | 99 Ų | 99 | 154.2 Ų | 154.2 | 64% | 0.643 | 82% | 0.823 | S | S | * | * | | | trans | -102 | 144.2 | -156.6 | 37.9 | -31.1 | 0 | 0 | 0 | 113.3 | | |
| 135 | Q | 46.1 | Very low | 49.5 | Very low | 192 Ų | 192 | 155.6 Ų | 155.6 | 90% | 0.897 | 82% | 0.82 | S | S | * | * | | | trans | 174 | 141.7 | 167.6 | -113.5 | 123.1 | 27.6 | 0 | 0 | 107 | | |
| 136 | V | 48.7 | Very low | 49.3 | Very low | 110 Ų | 110 | 157.5 Ų | 157.5 | 67% | 0.667 | 82% | 0.824 | S | S | * | * | | | cis | -159.5 | 143.4 | 17.3 | 151.1 | 0 | 0 | 0 | 0 | 107.2 | L138 | V136-L138 HydrophobicContact CG1-CD1 4.43Å; V136-L138 HydrophobicContact CG1-CG 4.4Å |
| 137 | L | 50.2 | Low | 48.8 | Very low | 156 Ų | 156 | 162.8 Ų | 162.8 | 82% | 0.817 | 83% | 0.833 | S | S | * | * | | | trans | -51.9 | 119.1 | 158.1 | -179.3 | 112.7 | 0 | 0 | 0 | 112 | | |
| 138 | L | 50.9 | Low | 48.5 | Very low | 144 Ų | 144 | 165.7 Ų | 165.7 | 75% | 0.754 | 84% | 0.835 | S | S | * | * | | | trans | -138.1 | 102.5 | 158.3 | -95.3 | 156.6 | 0 | 0 | 0 | 108.4 | V136 | V136-L138 HydrophobicContact CG1-CD1 4.43Å; V136-L138 HydrophobicContact CG1-CG 4.4Å |
| 139 | E | 40.2 | Very low | 48.5 | Very low | 170 Ų | 170 | 160.7 Ų | 160.7 | 79% | 0.794 | 83% | 0.834 | S | S | * | * | | | trans | -50.3 | 138.3 | 151.7 | -74.7 | -172.6 | 133.1 | 0 | 0 | 109.6 | | |
| 140 | W | 50.3 | Low | 48.7 | Very low | 313 Ų | 313 | 163.4 Ų | 163.4 | 100% | 1.186 | 84% | 0.836 | S | S | * | * | | | trans | -147.5 | 0 | 136.4 | -85.2 | 90.3 | 0 | 0 | 0 | 107.9 | | |