| 1 | M | 48.9 | Very low | 52.6 | Low | 246 Ų | 246 | 149.9 Ų | 149.9 | 100% | 1.212 | 85% | 0.845 | S | S | * | * | | | | 0 | 111.7 | 0 | -50.3 | -163.9 | -178.7 | 0 | 0 | 106.2 | | |
| 2 | S | 42.9 | Very low | 52.7 | Low | 125 Ų | 125 | 148.4 Ų | 148.4 | 87% | 0.874 | 83% | 0.825 | S | S | * | * | | | trans | -74.9 | 139.8 | -170.5 | -48.3 | 0 | 0 | 0 | 0 | 111.5 | | |
| 3 | S | 51.9 | Low | 52.7 | Low | 125 Ų | 125 | 149 Ų | 149 | 87% | 0.874 | 82% | 0.817 | S | S | * | * | | | trans | -148.2 | 119.5 | 160.9 | -69.7 | 0 | 0 | 0 | 0 | 110 | | |
| 4 | H | 50.5 | Low | 52.4 | Low | 204 Ų | 204 | 150.3 Ų | 150.3 | 94% | 0.944 | 82% | 0.815 | S | S | * | * | | | trans | -53 | 155 | 171.6 | -88.3 | -174.8 | 0 | 0 | 0 | 113.5 | | |
| 5 | G | 52.8 | Low | 52 | Low | 73 Ų | 73 | 150.9 Ų | 150.9 | 75% | 0.753 | 81% | 0.81 | S | S | * | * | | | trans | -176.7 | 79.2 | 159.6 | 0 | 0 | 0 | 0 | 0 | 112.9 | G7 | G5-G7 PolarHBondContact O-N 2.81Š|
| 6 | S | 51.6 | Low | 51.2 | Low | 136 Ų | 136 | 144.6 Ų | 144.6 | 95% | 0.951 | 79% | 0.791 | S | S | * | * | | | trans | -45.5 | 122.2 | 161.2 | -66.7 | 0 | 0 | 0 | 0 | 110.7 | | |
| 7 | G | 44.9 | Very low | 50.9 | Low | 44 Ų | 44 | 146.6 Ų | 146.6 | 45% | 0.454 | 79% | 0.793 | S | S | . | * | | | trans | -171.9 | 47.7 | -179.7 | 0 | 0 | 0 | 0 | 0 | 112.8 | G5 H9 | G5-G7 PolarHBondContact O-N 2.81Å; G7-H9 VanDerWaalsContact C-N 3.31Å; G7-H9 VanDerWaalsContact O-N 3.17Å; G7-H9 PolarHBondContact O-N 3.24Å; G7-H9 PolarHBondContact O-CD2 3.17Å; G7-H9 VanDerWaalsContact O-CD2 3.24Å |
| 8 | H | 60 | Low | 50.5 | Low | 199 Ų | 199 | 149.5 Ų | 149.5 | 92% | 0.921 | 80% | 0.8 | S | S | * | * | | | trans | -81 | 86.7 | 164.1 | -64.2 | 116.9 | 0 | 0 | 0 | 107.8 | H10 | H8-H10 PolarHBondContact O-N 3.3Š|
| 9 | H | 60.9 | Low | 49.8 | Very low | 169 Ų | 169 | 143.7 Ų | 143.7 | 78% | 0.782 | 78% | 0.779 | S | S | * | * | | | trans | -72 | 96.8 | 170.4 | -60.8 | -99.9 | 0 | 0 | 0 | 108.5 | G7 | G7-H9 VanDerWaalsContact C-N 3.31Å; G7-H9 VanDerWaalsContact O-N 3.17Å; G7-H9 PolarHBondContact O-N 3.24Å; G7-H9 PolarHBondContact O-CD2 3.17Å; G7-H9 VanDerWaalsContact O-CD2 3.24Å |
| 10 | H | 59.9 | Low | 49.5 | Very low | 153 Ų | 153 | 146.6 Ų | 146.6 | 71% | 0.708 | 79% | 0.787 | S | S | * | * | | | trans | -98.6 | 80.5 | 167.4 | -167.6 | 88.1 | 0 | 0 | 0 | 108.8 | H8 H12 | H8-H10 PolarHBondContact O-N 3.3Å; H10-H12 AromaticContact CE1-CD2 3.57Å; H10-H12 AromaticContact NE2-CD2 3.6Å; H10-H12 AromaticContact NE2-CG 3.8Å; H10-H12 PolarHBondContact O-N 3.17Å |
| 11 | E | 54.2 | Low | 49.2 | Very low | 175 Ų | 175 | 148.1 Ų | 148.1 | 82% | 0.818 | 79% | 0.789 | S | S | * | * | | | trans | -80.4 | 89.2 | 169.1 | -63.3 | -92.8 | 95 | 0 | 0 | 107.9 | | |
| 12 | H | 54.6 | Low | 48.8 | Very low | 132 Ų | 132 | 139.3 Ų | 139.3 | 61% | 0.611 | 76% | 0.762 | S | S | * | * | | | trans | -131.6 | 73 | 163.8 | -84.9 | -97.1 | 0 | 0 | 0 | 108.9 | H10 E14 | H10-H12 AromaticContact CE1-CD2 3.57Å; H10-H12 AromaticContact NE2-CD2 3.6Å; H10-H12 AromaticContact NE2-CG 3.8Å; H10-H12 PolarHBondContact O-N 3.17Å; H12-E14 PolarHBondContact O-N 2.79Å |
| 13 | H | 52.3 | Low | 49 | Very low | 156 Ų | 156 | 141.8 Ų | 141.8 | 72% | 0.722 | 76% | 0.757 | S | S | * | * | | | trans | -92.9 | 74.1 | 163.3 | -178.3 | -88.9 | 0 | 0 | 0 | 108.2 | E15 | H13-E15 IonicContact NE2-OE2 3.55Š|
| 14 | E | 48.9 | Very low | 49 | Very low | 167 Ų | 167 | 142.9 Ų | 142.9 | 78% | 0.78 | 75% | 0.748 | S | S | * | * | | | trans | -98.6 | 70.9 | 160 | -75.5 | -171.4 | 92.4 | 0 | 0 | 108.2 | H12 G16 | H12-E14 PolarHBondContact O-N 2.79Å; E14-G16 PolarHBondContact O-N 3.48Å |
| 15 | E | 45.5 | Very low | 49.1 | Very low | 160 Ų | 160 | 138.6 Ų | 138.6 | 75% | 0.748 | 73% | 0.728 | S | S | * | * | | | trans | -76.3 | 64.3 | 151.3 | -73.3 | -168.7 | 86.3 | 0 | 0 | 107.6 | H13 | H13-E15 IonicContact NE2-OE2 3.55Š|
| 16 | G | 40 | Very low | 49 | Very low | 49 Ų | 49 | 136.1 Ų | 136.1 | 51% | 0.505 | 70% | 0.699 | S | S | . | * | | | trans | -75.3 | 127.3 | 170.8 | 0 | 0 | 0 | 0 | 0 | 109.1 | E14 | E14-G16 PolarHBondContact O-N 3.48Š|
| 17 | H | 45.3 | Very low | 49 | Very low | 179 Ų | 179 | 135.9 Ų | 135.9 | 83% | 0.829 | 69% | 0.692 | S | S | * | * | | | trans | 82.5 | 78 | 162.2 | -49.8 | 166.4 | 0 | 0 | 0 | 115.8 | G19 | H17-G19 PolarHBondContact O-N 2.98Š|
| 18 | H | 44.6 | Very low | 49.4 | Very low | 199 Ų | 199 | 135.5 Ų | 135.5 | 92% | 0.921 | 68% | 0.682 | S | S | * | * | | | | -58.4 | 62.2 | 127.4 | -65.3 | -85 | 0 | 0 | 0 | 109.9 | | |
| 19 | G | 35.9 | Very low | 49.2 | Very low | 39 Ų | 39 | 130.3 Ų | 130.3 | 40% | 0.402 | 67% | 0.668 | S | S | . | * | | | trans | -102.9 | 99.3 | -177.2 | 0 | 0 | 0 | 0 | 0 | 108.6 | H17 E21 | H17-G19 PolarHBondContact O-N 2.98Å; G19-E21 PolarHBondContact O-N 2.82Å |
| 20 | H | 44.8 | Very low | 49 | Very low | 201 Ų | 201 | 130.4 Ų | 130.4 | 93% | 0.931 | 67% | 0.669 | S | S | * | * | | | trans | -68.2 | 51 | 168.2 | -171 | -96.8 | 0 | 0 | 0 | 110.6 | | |
| 21 | E | 42.5 | Very low | 48.8 | Very low | 179 Ų | 179 | 127.2 Ų | 127.2 | 84% | 0.836 | 66% | 0.655 | S | S | * | * | | | trans | -129.6 | 32.5 | -169.2 | -60.4 | -157.2 | 94.9 | 0 | 0 | 111.5 | G19 K23 | G19-E21 PolarHBondContact O-N 2.82Å; E21-K23 VanDerWaalsContact C-N 3.35Å; E21-K23 PolarHBondContact O-N 2.82Å |
| 22 | G | 41.6 | Very low | 48.7 | Very low | 61 Ų | 61 | 119.2 Ų | 119.2 | 63% | 0.629 | 62% | 0.618 | S | S | * | * | | | trans | -97.3 | 47.6 | 173 | 0 | 0 | 0 | 0 | 0 | 112 | E24 | G22-E24 PolarHBondContact O-N 3.41Š|
| 23 | K | 46.7 | Very low | 48.7 | Very low | 177 Ų | 177 | 117.2 Ų | 117.2 | 77% | 0.77 | 62% | 0.617 | S | S | * | * | | | trans | -63.3 | 79.8 | 157.7 | -64.9 | -179.3 | -178.9 | -172.4 | 0 | 105.4 | E21 H25 | E21-K23 VanDerWaalsContact C-N 3.35Å; E21-K23 PolarHBondContact O-N 2.82Å; K23-H25 PolarHBondContact O-CD2 2.79Å; K23-H25 PolarHBondContact O-N 3.39Å |
| 24 | E | 52.4 | Low | 48.8 | Very low | 148 Ų | 148 | 119.4 Ų | 119.4 | 69% | 0.692 | 62% | 0.624 | S | S | * | * | | | trans | -75.2 | 78.3 | 172.3 | -51.2 | -135.6 | 107.1 | 0 | 0 | 104.4 | G22 C26 K59 | G22-E24 PolarHBondContact O-N 3.41Å; E24-C26 PolarHBondContact O-N 3.46Å; E24-C26 VanDerWaalsContact O-N 3.11Å; E24-K59 IonicContact OE2-NZ 3.65Å |
| 25 | H | 52.1 | Low | 49.1 | Very low | 115 Ų | 115 | 117.3 Ų | 117.3 | 53% | 0.532 | 62% | 0.618 | S | S | . | * | | | trans | -49.1 | 121.3 | 169.5 | -74.4 | -114 | 0 | 0 | 0 | 105.4 | K23 T27 D40 | K23-H25 PolarHBondContact O-CD2 2.79Å; K23-H25 PolarHBondContact O-N 3.39Å; H25-T27 PolarHBondContact O-N 3.11Å; H25-T27 PolarHBondContact O-OG1 2.91Å; H25-D40 IonicContact CE1-OD2 3.54Å; H25-D40 IonicContact ND1-OD2 3.79Å |
| 26 | C | 49.8 | Very low | 49.5 | Very low | 20 Ų | 20 | 111.8 Ų | 111.8 | 14% | 0.135 | 60% | 0.597 | C | S | . | * | | | trans | -41 | 100.4 | -172.3 | -167.8 | 0 | 0 | 0 | 0 | 112.6 | E24 S28 C32 H37 C57 | E24-C26 PolarHBondContact O-N 3.46Å; E24-C26 VanDerWaalsContact O-N 3.11Å; C26-S28 PolarHBondContact O-N 3.26Å; C26-S28 PolarHBondContact SG-O 3.15Å; C26-C32 PolarHBondContact SG-SG 3.02Å; C26-C32 CovalentContact SG-SG 1.99Å; C26-C32 WeakPolarHBondContact SG-CB 2.89Å; C26-C32 WeakPolarHBondContact CB-SG 3.46Å; C26-C32 HydrophobicContact CB-CB 3.86Å; C26-H37 PolarHBondContact O-CD2 3.49Å; C26-C57 HydrophobicContact CB-CB 3.69Å; C26-C57 WeakPolarHBondContact CB-SG 3.26Å; C26-C57 VanDerWaalsContact SG-CB 3.51Å; C26-C57 PolarHBondContact SG-SG 3.03Å |
| 27 | T | 52.2 | Low | 50.1 | Low | 131 Ų | 131 | 114.8 Ų | 114.8 | 80% | 0.804 | 60% | 0.598 | S | S | * | * | | | trans | -84.9 | -2 | -172.8 | -42.1 | 0 | 0 | 0 | 0 | 111.6 | H25 | H25-T27 PolarHBondContact O-N 3.11Å; H25-T27 PolarHBondContact O-OG1 2.91Å |
| 28 | S | 53.7 | Low | 50.5 | Low | 36 Ų | 36 | 112.3 Ų | 112.3 | 25% | 0.252 | 59% | 0.59 | S | S | . | * | | | trans | -128.2 | 115.2 | -178.9 | 177.3 | 0 | 0 | 0 | 0 | 111.6 | C26 E30 H31 C32 | C26-S28 PolarHBondContact O-N 3.26Å; C26-S28 PolarHBondContact SG-O 3.15Å; S28-E30 PolarHBondContact O-N 1.99Å; S28-E30 PolarHBondContact OG-N 2.99Å; S28-H31 PolarHBondContact O-N 3.37Å; S28-C32 PolarHBondContact O-N 3.46Å; S28-C32 PolarHBondContact O-SG 3.19Å |
| 29 | S | 55.3 | Low | 50.8 | Low | 90 Ų | 90 | 110.4 Ų | 110.4 | 63% | 0.629 | 58% | 0.579 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -55.1 | -13.3 | 170.5 | -52.5 | 0 | 0 | 0 | 0 | 114.2 | | |
| 30 | E | 56.2 | Low | 51.5 | Low | 172 Ų | 172 | 114.8 Ų | 114.8 | 80% | 0.804 | 59% | 0.594 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -81 | -18.2 | 176.3 | -66.8 | 167.5 | 88.7 | 0 | 0 | 112.5 | S28 | S28-E30 PolarHBondContact O-N 1.99Å; S28-E30 PolarHBondContact OG-N 2.99Å |
| 31 | H | 55.2 | Low | 51.5 | Low | 86 Ų | 86 | 109.8 Ų | 109.8 | 40% | 0.398 | 59% | 0.587 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -123.1 | -4.2 | -172.3 | -59.3 | -57.3 | 0 | 0 | 0 | 114.5 | S28 | S28-H31 PolarHBondContact O-N 3.37Š|
| 32 | C | 52.7 | Low | 51.5 | Low | 7 Ų | 7 | 105.5 Ų | 105.5 | 5% | 0.047 | 58% | 0.582 | C | S | . | * | S | Bend | trans | -115.2 | 139.4 | 164.6 | 11.1 | 0 | 0 | 0 | 0 | 110.1 | C26 S28 K34 C36 | C26-C32 PolarHBondContact SG-SG 3.02Å; C26-C32 CovalentContact SG-SG 1.99Å; C26-C32 WeakPolarHBondContact SG-CB 2.89Å; C26-C32 WeakPolarHBondContact CB-SG 3.46Å; C26-C32 HydrophobicContact CB-CB 3.86Å; S28-C32 PolarHBondContact O-N 3.46Å; S28-C32 PolarHBondContact O-SG 3.19Å; C32-K34 PolarHBondContact O-N 3.28Å; C32-C36 HydrophobicContact CB-CB 3.7Å |
| 33 | P | 55.4 | Low | 51.6 | Low | 90 Ų | 90 | 106.1 Ų | 106.1 | 58% | 0.584 | 59% | 0.589 | S | S | * | * | | | trans | -54.9 | 144.1 | 164 | 25 | -31.5 | 0 | 0 | 0 | 108.8 | D35 C36 | P33-D35 PolarHBondContact O-N 3.09Å; P33-C36 HydrophobicContact CG-CB 4.26Å; P33-C36 WeakPolarHBondContact O-CB 3Å; P33-C36 PolarHBondContact O-N 2.74Å |
| 34 | K | 54.8 | Low | 51.3 | Low | 201 Ų | 201 | 107.9 Ų | 107.9 | 87% | 0.874 | 60% | 0.599 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -48.7 | -21.9 | -177.1 | -74.3 | -175.5 | 167.8 | 94.5 | 0 | 114.2 | C32 | C32-K34 PolarHBondContact O-N 3.28Š|
| 35 | D | 53.9 | Low | 50.6 | Low | 124 Ų | 124 | 103.7 Ų | 103.7 | 66% | 0.663 | 60% | 0.596 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -77.1 | -17.3 | 177.7 | -128.8 | -96.4 | 0 | 0 | 0 | 114.8 | P33 | P33-D35 PolarHBondContact O-N 3.09Š|
| 36 | C | 54.5 | Low | 50.5 | Low | 44 Ų | 44 | 103.8 Ų | 103.8 | 30% | 0.297 | 61% | 0.61 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -91.3 | -22.1 | -175.7 | -172.9 | 0 | 0 | 0 | 0 | 113.7 | C32 P33 C57 | C32-C36 HydrophobicContact CB-CB 3.7Å; P33-C36 HydrophobicContact CG-CB 4.26Å; P33-C36 WeakPolarHBondContact O-CB 3Å; P33-C36 PolarHBondContact O-N 2.74Å; C36-C57 VanDerWaalsContact SG-SG 3.6Å |
| 37 | H | 52.9 | Low | 50.3 | Low | 112 Ų | 112 | 111.8 Ų | 111.8 | 52% | 0.519 | 64% | 0.644 | S | S | . | * | S | Bend | trans | -84.9 | -16.6 | -178.2 | -170.9 | -90.4 | 0 | 0 | 0 | 113 | C26 | C26-H37 PolarHBondContact O-CD2 3.49Š|
| 38 | D | 53.7 | Low | 49.9 | Very low | 127 Ų | 127 | 113 Ų | 113 | 68% | 0.679 | 65% | 0.646 | S | S | * | * | S | Bend | trans | -90 | -10.4 | -168.4 | -168.3 | -113 | 0 | 0 | 0 | 114.1 | | |
| 39 | K | 51.2 | Low | 49.4 | Very low | 158 Ų | 158 | 120 Ų | 120 | 69% | 0.687 | 67% | 0.672 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -97.1 | 11.1 | -162.8 | -66.8 | -92.4 | -180 | 167.7 | 0 | 115.9 | A41 | K39-A41 VanDerWaalsContact C-N 3.33Š|
| 40 | D | 49.8 | Very low | 48.8 | Very low | 132 Ų | 132 | 119.7 Ų | 119.7 | 71% | 0.706 | 68% | 0.675 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -77.9 | -21 | 174.6 | -154.6 | -107.7 | 0 | 0 | 0 | 112.3 | H25 | H25-D40 IonicContact CE1-OD2 3.54Å; H25-D40 IonicContact ND1-OD2 3.79Å |
| 41 | A | 45.6 | Very low | 48.2 | Very low | 96 Ų | 96 | 120.6 Ų | 120.6 | 79% | 0.793 | 68% | 0.679 | S | S | * | * | S | Bend | trans | -86.6 | -10.4 | -166.4 | 0 | 0 | 0 | 0 | 0 | 116.2 | K39 | K39-A41 VanDerWaalsContact C-N 3.33Š|
| 42 | A | 42.5 | Very low | 47.9 | Very low | 89 Ų | 89 | 121 Ų | 121 | 74% | 0.736 | 68% | 0.681 | S | S | * | * | S | Bend | trans | -148.6 | 87.8 | -169.4 | 0 | 0 | 0 | 0 | 0 | 113.8 | | |
| 43 | G | 43.6 | Very low | 47.7 | Very low | 74 Ų | 74 | 123.8 Ų | 123.8 | 76% | 0.763 | 70% | 0.7 | S | S | * | * | | | trans | 44.7 | 102.3 | 140.1 | 0 | 0 | 0 | 0 | 0 | 117.5 | G45 | G43-G45 PolarHBondContact O-N 2.78Š|
| 44 | H | 40.6 | Very low | 47.3 | Very low | 213 Ų | 213 | 127 Ų | 127 | 99% | 0.986 | 71% | 0.707 | S | S | * | * | | | trans | -54.9 | 92.6 | 166.5 | -83.3 | -115.3 | 0 | 0 | 0 | 111.7 | | |
| 45 | G | 36.2 | Very low | 46.9 | Very low | 61 Ų | 61 | 120.9 Ų | 120.9 | 63% | 0.629 | 69% | 0.686 | S | S | * | * | | | trans | -141.7 | 87.2 | 171 | 0 | 0 | 0 | 0 | 0 | 109.2 | G43 | G43-G45 PolarHBondContact O-N 2.78Š|
| 46 | S | 49.8 | Very low | 46.6 | Very low | 117 Ų | 117 | 116.9 Ų | 116.9 | 82% | 0.818 | 67% | 0.674 | S | S | * | * | | | trans | 175.3 | 130.3 | 144 | -79.9 | 0 | 0 | 0 | 0 | 110.5 | D48 | S46-D48 PolarHBondContact O-N 2.81Å; S46-D48 VanDerWaalsContact O-N 3.09Å |
| 47 | H | 46.5 | Very low | 46.5 | Very low | 187 Ų | 187 | 116.9 Ų | 116.9 | 87% | 0.866 | 67% | 0.674 | S | S | * | * | | | trans | -83.2 | 31.2 | -167.9 | -131.7 | -99.5 | 0 | 0 | 0 | 113.3 | | |
| 48 | D | 44.6 | Very low | 46.6 | Very low | 156 Ų | 156 | 115.2 Ų | 115.2 | 83% | 0.834 | 67% | 0.667 | S | S | * | * | S | Bend | trans | -121 | 109.7 | 179.7 | -153 | -97.9 | 0 | 0 | 0 | 108.9 | S46 | S46-D48 PolarHBondContact O-N 2.81Å; S46-D48 VanDerWaalsContact O-N 3.09Å |
| 49 | K | 41.9 | Very low | 46.3 | Very low | 184 Ų | 184 | 115.2 Ų | 115.2 | 80% | 0.8 | 66% | 0.661 | S | S | * | * | | | trans | -88.2 | 130.2 | -150.6 | -64.9 | 179.6 | 178.3 | -178.5 | 0 | 113 | | |
| 50 | A | 42.3 | Very low | 46 | Very low | 83 Ų | 83 | 112 Ų | 112 | 69% | 0.686 | 66% | 0.656 | S | S | * | * | | | | 72.4 | 55.5 | 127.8 | 0 | 0 | 0 | 0 | 0 | 119.3 | H52 | A50-H52 PolarHBondContact O-N 3.39Š|
| 51 | Q | 44.5 | Very low | 46 | Very low | 191 Ų | 191 | 109.8 Ų | 109.8 | 89% | 0.893 | 66% | 0.664 | S | S | * | * | | | trans | -74.1 | 72.8 | 145.2 | -75.4 | -84.6 | -58 | 0 | 0 | 108.5 | | |
| 52 | H | 48.5 | Very low | 46.2 | Very low | 95 Ų | 95 | 108.6 Ų | 108.6 | 44% | 0.44 | 65% | 0.65 | S | S | . | * | | | trans | 12.8 | 129.8 | 150.5 | 99.6 | 51.9 | 0 | 0 | 0 | 119.4 | A50 E54 | A50-H52 PolarHBondContact O-N 3.39Å; H52-E54 HydrophobicContact CB-CB 3.36Å; H52-E54 HydrophobicContact CB-CG 3.39Å; H52-E54 WeakPolarHBondContact CB-OE2 3.46Å; H52-E54 IonicContact CD2-OE2 3.02Å; H52-E54 PolarHBondContact CD2-OE2 2.9Å; H52-E54 VanDerWaalsContact CG-N 3.26Å; H52-E54 IonicContact CG-OE2 3.37Å; H52-E54 PolarHBondContact ND1-N 2.95Å |
| 53 | C | 49.8 | Very low | 46.5 | Very low | 65 Ų | 65 | 108.2 Ų | 108.2 | 44% | 0.439 | 66% | 0.655 | S | S | . | * | | | | -93.1 | 54.7 | 126.6 | -149 | 0 | 0 | 0 | 0 | 106.8 | T55 G56 | C53-T55 CarbonylContact O-C 3.37Å; C53-T55 PolarHBondContact O-N 3.08Å; C53-G56 WeakPolarHBondContact O-CA 3.33Å; C53-G56 PolarHBondContact O-N 2.89Å |
| 54 | E | 46.2 | Very low | 47 | Very low | 157 Ų | 157 | 111.2 Ų | 111.2 | 73% | 0.734 | 65% | 0.647 | S | S | * | * | | | trans | -58 | -33.3 | -175.1 | -103.7 | 166.6 | 97.4 | 0 | 0 | 109.9 | H52 G56 | H52-E54 HydrophobicContact CB-CB 3.36Å; H52-E54 HydrophobicContact CB-CG 3.39Å; H52-E54 WeakPolarHBondContact CB-OE2 3.46Å; H52-E54 IonicContact CD2-OE2 3.02Å; H52-E54 PolarHBondContact CD2-OE2 2.9Å; H52-E54 VanDerWaalsContact CG-N 3.26Å; H52-E54 IonicContact CG-OE2 3.37Å; H52-E54 PolarHBondContact ND1-N 2.95Å; E54-G56 VanDerWaalsContact C-N 3.34Å; E54-G56 PolarHBondContact O-N 3.22Å |
| 55 | T | 46.1 | Very low | 47.7 | Very low | 73 Ų | 73 | 108.1 Ų | 108.1 | 45% | 0.448 | 64% | 0.638 | S | S | . | * | S | Bend | trans | -92.4 | 73.9 | 162.2 | 34.3 | 0 | 0 | 0 | 0 | 108.2 | C53 H58 | C53-T55 CarbonylContact O-C 3.37Å; C53-T55 PolarHBondContact O-N 3.08Å; T55-H58 VanDerWaalsContact CB-NE2 3.26Å; T55-H58 WeakPolarHBondContact CB-NE2 3.13Å; T55-H58 WeakPolarHBondContact CG2-NE2 3.46Å |
| 56 | G | 48.4 | Very low | 48.2 | Very low | 40 Ų | 40 | 114.7 Ų | 114.7 | 41% | 0.412 | 65% | 0.652 | S | S | . | * | | | trans | -44.8 | 145.5 | 175.4 | 0 | 0 | 0 | 0 | 0 | 110.6 | C53 E54 H58 | C53-G56 WeakPolarHBondContact O-CA 3.33Å; C53-G56 PolarHBondContact O-N 2.89Å; E54-G56 VanDerWaalsContact C-N 3.34Å; E54-G56 PolarHBondContact O-N 3.22Å; G56-H58 PolarHBondContact O-CD2 3.04Å; G56-H58 PolarHBondContact O-N 2.87Å |
| 57 | C | 53 | Low | 47.8 | Very low | 44 Ų | 44 | 112.6 Ų | 112.6 | 30% | 0.297 | 65% | 0.648 | S | S | . | * | | | trans | -36.8 | 106 | -174 | -61.5 | 0 | 0 | 0 | 0 | 111.4 | C26 C36 K59 | C26-C57 HydrophobicContact CB-CB 3.69Å; C26-C57 WeakPolarHBondContact CB-SG 3.26Å; C26-C57 VanDerWaalsContact SG-CB 3.51Å; C26-C57 PolarHBondContact SG-SG 3.03Å; C36-C57 VanDerWaalsContact SG-SG 3.6Å; C57-K59 PolarHBondContact O-N 2.95Å |
| 58 | H | 53 | Low | 47.6 | Very low | 77 Ų | 77 | 107.3 Ų | 107.3 | 36% | 0.356 | 65% | 0.645 | S | S | . | * | | | trans | -71.6 | 110.5 | -173.8 | -78.6 | -112.7 | 0 | 0 | 0 | 106.7 | T55 G56 K64 | T55-H58 VanDerWaalsContact CB-NE2 3.26Å; T55-H58 WeakPolarHBondContact CB-NE2 3.13Å; T55-H58 WeakPolarHBondContact CG2-NE2 3.46Å; G56-H58 PolarHBondContact O-CD2 3.04Å; G56-H58 PolarHBondContact O-N 2.87Å; H58-K64 WeakPolarHBondContact CE1-CD 3.38Å; H58-K64 PolarHBondContact CE1-NZ 2.86Å |
| 59 | K | 47.6 | Very low | 47.9 | Very low | 128 Ų | 128 | 112.5 Ų | 112.5 | 56% | 0.557 | 66% | 0.663 | S | S | * | * | | | trans | -53 | 129.1 | 167.6 | -161 | 170.7 | -172.3 | 153.8 | 0 | 107.3 | E24 C57 G61 S62 | E24-K59 IonicContact OE2-NZ 3.65Å; C57-K59 PolarHBondContact O-N 2.95Å; K59-G61 PolarHBondContact O-N 3.02Å; K59-S62 WeakPolarHBondContact CB-OG 3.26Å; K59-S62 PolarHBondContact O-N 3.38Å |
| 60 | P | 46.2 | Very low | 48.2 | Very low | 90 Ų | 90 | 109 Ų | 109 | 58% | 0.584 | 66% | 0.657 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -56.4 | 117.9 | 170.9 | 23.3 | -32.3 | 0 | 0 | 0 | 107.8 | | |
| 61 | G | 48.5 | Very low | 48.5 | Very low | 85 Ų | 85 | 110.3 Ų | 110.3 | 88% | 0.876 | 66% | 0.655 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 98 | -0.2 | -175.7 | 0 | 0 | 0 | 0 | 0 | 116.5 | K59 G63 | K59-G61 PolarHBondContact O-N 3.02Å; G61-G63 PolarHBondContact O-N 3.09Å; G61-G63 VanDerWaalsContact O-N 3.09Å |
| 62 | S | 50.1 | Low | 48.7 | Very low | 72 Ų | 72 | 105.8 Ų | 105.8 | 50% | 0.503 | 64% | 0.642 | S | S | . | * | | | trans | -78.4 | 91.1 | 168.1 | -83.1 | 0 | 0 | 0 | 0 | 110.4 | K59 K64 | K59-S62 WeakPolarHBondContact CB-OG 3.26Å; K59-S62 PolarHBondContact O-N 3.38Å; S62-K64 PolarHBondContact O-N 3.47Å |
| 63 | G | 48.7 | Very low | 48.8 | Very low | 81 Ų | 81 | 106.5 Ų | 106.5 | 84% | 0.835 | 65% | 0.654 | S | S | * | * | | | trans | -60.1 | 81.5 | -179.8 | 0 | 0 | 0 | 0 | 0 | 115.8 | G61 | G61-G63 PolarHBondContact O-N 3.09Å; G61-G63 VanDerWaalsContact O-N 3.09Å |
| 64 | K | 54.4 | Low | 48.7 | Very low | 136 Ų | 136 | 109.1 Ų | 109.1 | 59% | 0.591 | 67% | 0.667 | S | S | * | * | | | trans | -82.1 | 140.1 | 138.8 | -83.9 | 162.3 | 165.2 | 174.4 | 0 | 106.6 | H58 S62 | H58-K64 WeakPolarHBondContact CE1-CD 3.38Å; H58-K64 PolarHBondContact CE1-NZ 2.86Å; S62-K64 PolarHBondContact O-N 3.47Å |
| 65 | D | 56.1 | Low | 48.9 | Very low | 148 Ų | 148 | 105.9 Ų | 105.9 | 79% | 0.791 | 66% | 0.663 | S | S | * | * | | | cis | -171 | 140 | -7.3 | 178.8 | -115.3 | 0 | 0 | 0 | 102.5 | G67 | D65-G67 PolarHBondContact O-N 3.12Å; D65-G67 VanDerWaalsContact O-N 3.12Å |
| 66 | H | 47.3 | Very low | 49.1 | Very low | 199 Ų | 199 | 108.2 Ų | 108.2 | 92% | 0.921 | 68% | 0.678 | S | S | * | * | | | trans | -79.3 | 91.9 | -169.4 | -160.5 | 121.5 | 0 | 0 | 0 | 109 | | |
| 67 | G | 41.1 | Very low | 49.1 | Very low | 73 Ų | 73 | 113.5 Ų | 113.5 | 75% | 0.753 | 70% | 0.699 | S | S | * | * | | | trans | -162.2 | 44.2 | -169.2 | 0 | 0 | 0 | 0 | 0 | 118.3 | D65 | D65-G67 PolarHBondContact O-N 3.12Å; D65-G67 VanDerWaalsContact O-N 3.12Å |
| 68 | G | 40.6 | Very low | 48.8 | Very low | 76 Ų | 76 | 119.3 Ų | 119.3 | 78% | 0.784 | 73% | 0.732 | S | S | * | * | | | trans | -161 | 87.8 | 173.4 | 0 | 0 | 0 | 0 | 0 | 115.1 | | |
| 69 | H | 51.9 | Low | 48.4 | Very low | 266 Ų | 266 | 123.1 Ų | 123.1 | 100% | 1.231 | 77% | 0.766 | S | S | * | * | | | trans | -167.8 | 0 | 137.5 | -150.7 | -120.6 | 0 | 0 | 0 | 110.3 | | |