| 1 | M | 34.2 | Very low | 39.5 | Very low | 244 Ų | 244 | 135.1 Ų | 135.1 | 100% | 1.202 | 81% | 0.811 | S | S | * | * | | | | 0 | 123.7 | 0 | -73.4 | 169.6 | -174 | 0 | 0 | 107.9 | | |
| 2 | A | 29.7 | Very low | 39.4 | Very low | 107 Ų | 107 | 130.8 Ų | 130.8 | 88% | 0.884 | 80% | 0.801 | S | S | * | * | | | trans | 51.8 | 150.2 | 161.7 | 0 | 0 | 0 | 0 | 0 | 119.9 | | |
| 3 | A | 35.5 | Very low | 39.7 | Very low | 92 Ų | 92 | 135.5 Ų | 135.5 | 76% | 0.76 | 81% | 0.809 | S | S | * | * | | | cis | -179.6 | 124.3 | -31.7 | 0 | 0 | 0 | 0 | 0 | 103.6 | | |
| 4 | Q | 54.1 | Low | 39.9 | Very low | 149 Ų | 149 | 137.3 Ų | 137.3 | 70% | 0.696 | 81% | 0.811 | S | S | * | * | | | trans | 15.7 | 120 | 151.2 | -171.4 | 121.1 | -5.6 | 0 | 0 | 119.4 | R6 | Q4-R6 HydrophobicContact CG-CG 4.29Š|
| 5 | Q | 46.8 | Very low | 40.1 | Very low | 196 Ų | 196 | 135.4 Ų | 135.4 | 92% | 0.916 | 82% | 0.817 | S | S | * | * | | | trans | -136.4 | 102.5 | 136.7 | -64.6 | -167.2 | -57.6 | 0 | 0 | 109 | D7 | Q5-D7 PolarHBondContact O-N 2.79Å; Q5-D7 VanDerWaalsContact O-N 3.15Å |
| 6 | R | 42.8 | Very low | 39.6 | Very low | 205 Ų | 205 | 130.6 Ų | 130.6 | 77% | 0.774 | 80% | 0.804 | S | S | * | * | | | trans | -67.7 | 104.4 | 165.5 | -65.5 | -76.3 | 174.2 | 168.9 | -2.8 | 105.7 | Q4 C8 | Q4-R6 HydrophobicContact CG-CG 4.29Å; R6-C8 VanDerWaalsContact C-N 3.28Å; R6-C8 PolarHBondContact O-N 3.09Å |
| 7 | D | 36.7 | Very low | 40.2 | Very low | 142 Ų | 142 | 131.4 Ų | 131.4 | 76% | 0.759 | 81% | 0.811 | S | S | * | * | | | trans | -65.4 | 92.9 | 167.6 | -170.4 | -97.9 | 0 | 0 | 0 | 107.9 | Q5 G9 | Q5-D7 PolarHBondContact O-N 2.79Å; Q5-D7 VanDerWaalsContact O-N 3.15Å; D7-G9 PolarHBondContact O-N 3.34Å; D7-G9 PolarHBondContact OD1-N 3.01Å |
| 8 | C | 42.6 | Very low | 40.1 | Very low | 137 Ų | 137 | 128.7 Ų | 128.7 | 93% | 0.926 | 80% | 0.804 | S | S | * | * | | | trans | -89.7 | 64.2 | 163.9 | -173 | 0 | 0 | 0 | 0 | 106.4 | R6 | R6-C8 VanDerWaalsContact C-N 3.28Å; R6-C8 PolarHBondContact O-N 3.09Å |
| 9 | G | 37.1 | Very low | 40.6 | Very low | 46 Ų | 46 | 127.2 Ų | 127.2 | 47% | 0.474 | 81% | 0.805 | S | S | . | * | | | trans | -137 | 84.7 | -169.6 | 0 | 0 | 0 | 0 | 0 | 110.9 | D7 | D7-G9 PolarHBondContact O-N 3.34Å; D7-G9 PolarHBondContact OD1-N 3.01Å |
| 10 | G | 37.1 | Very low | 40.9 | Very low | 70 Ų | 70 | 129.6 Ų | 129.6 | 72% | 0.722 | 81% | 0.806 | S | S | * | * | | | trans | 82.1 | 106.6 | 159.1 | 0 | 0 | 0 | 0 | 0 | 114.1 | A12 | G10-A12 PolarHBondContact O-N 3.33Š|
| 11 | A | 37.8 | Very low | 41.3 | Very low | 98 Ų | 98 | 127.5 Ų | 127.5 | 81% | 0.81 | 80% | 0.802 | S | S | * | * | | | trans | -48 | 114 | 151.1 | 0 | 0 | 0 | 0 | 0 | 107.5 | Q13 | A11-Q13 PolarHBondContact O-N 2.94Š|
| 12 | A | 38.8 | Very low | 41.9 | Very low | 83 Ų | 83 | 120.5 Ų | 120.5 | 69% | 0.686 | 77% | 0.769 | S | S | * | * | | | trans | -52.7 | 100.6 | 177.1 | 0 | 0 | 0 | 0 | 0 | 108.9 | G10 L14 | G10-A12 PolarHBondContact O-N 3.33Å; A12-L14 HydrophobicContact CB-CG 4.44Å; A12-L14 PolarHBondContact O-N 3.06Å |
| 13 | Q | 42.5 | Very low | 43 | Very low | 193 Ų | 193 | 118.3 Ų | 118.3 | 90% | 0.902 | 75% | 0.746 | S | S | * | * | | | trans | -69 | 84.1 | 165.5 | -71.4 | -103.6 | 62.7 | 0 | 0 | 106.5 | A11 A15 | A11-Q13 PolarHBondContact O-N 2.94Å; Q13-A15 PolarHBondContact O-N 2.76Å |
| 14 | L | 42.9 | Very low | 43.6 | Very low | 160 Ų | 160 | 117.6 Ų | 117.6 | 84% | 0.838 | 73% | 0.729 | S | S | * | * | | | trans | -71.9 | 124 | 170.8 | -71.5 | 172.6 | 0 | 0 | 0 | 108.5 | A12 | A12-L14 HydrophobicContact CB-CG 4.44Å; A12-L14 PolarHBondContact O-N 3.06Å |
| 15 | A | 42.8 | Very low | 43.6 | Very low | 109 Ų | 109 | 113.1 Ų | 113.1 | 90% | 0.901 | 72% | 0.723 | S | S | * | * | | | trans | -56.7 | 130.2 | -173.7 | 0 | 0 | 0 | 0 | 0 | 113.8 | Q13 | Q13-A15 PolarHBondContact O-N 2.76Š|
| 16 | G | 32.3 | Very low | 44.1 | Very low | 59 Ų | 59 | 112.4 Ų | 112.4 | 61% | 0.608 | 71% | 0.712 | S | S | * | * | | | trans | -144 | 134.5 | 158.9 | 0 | 0 | 0 | 0 | 0 | 108.9 | A18 | G16-A18 VanDerWaalsContact C-N 3.31Å; G16-A18 PolarHBondContact O-N 2.7Å |
| 17 | P | 49.1 | Very low | 44.6 | Very low | 144 Ų | 144 | 106.6 Ų | 106.6 | 94% | 0.935 | 69% | 0.692 | S | S | * | * | S | Bend | trans | -80.4 | 82.8 | -179.8 | 33.4 | -31.2 | 0 | 0 | 0 | 108.8 | | |
| 18 | A | 39.9 | Very low | 45.4 | Very low | 83 Ų | 83 | 102 Ų | 102 | 69% | 0.686 | 67% | 0.67 | S | S | * | * | | | trans | -154 | 79.3 | 164.7 | 0 | 0 | 0 | 0 | 0 | 107.2 | G16 E20 | G16-A18 VanDerWaalsContact C-N 3.31Å; G16-A18 PolarHBondContact O-N 2.7Å; A18-E20 PolarHBondContact O-N 2.93Å |
| 19 | A | 48.5 | Very low | 46.1 | Very low | 99 Ų | 99 | 96.6 Ų | 96.6 | 82% | 0.818 | 63% | 0.633 | S | S | * | * | | | trans | -66.1 | 56.6 | 162.8 | 0 | 0 | 0 | 0 | 0 | 110.5 | A21 | A19-A21 VanDerWaalsContact C-N 3.29Š|
| 20 | E | 47.4 | Very low | 47 | Very low | 175 Ų | 175 | 100.2 Ų | 100.2 | 82% | 0.818 | 65% | 0.648 | S | S | * | * | | | trans | -100.4 | 74.1 | 151.6 | -75.8 | -74.1 | 92.7 | 0 | 0 | 104.3 | A18 D22 | A18-E20 PolarHBondContact O-N 2.93Å; E20-D22 PolarHBondContact O-N 2.73Å |
| 21 | A | 48.6 | Very low | 47.6 | Very low | 87 Ų | 87 | 103.1 Ų | 103.1 | 72% | 0.719 | 65% | 0.651 | S | S | * | * | | | trans | -58.9 | 96.2 | 162.9 | 0 | 0 | 0 | 0 | 0 | 105.3 | A19 P23 | A19-A21 VanDerWaalsContact C-N 3.29Å; A21-P23 VanDerWaalsContact O-CD 3.31Å; A21-P23 WeakPolarHBondContact O-CD 3.31Å |
| 22 | D | 46.8 | Very low | 48.2 | Very low | 97 Ų | 97 | 102.5 Ų | 102.5 | 52% | 0.519 | 64% | 0.64 | S | S | . | * | | | trans | -42.9 | 111.3 | 174.7 | 171.9 | -90.8 | 0 | 0 | 0 | 106.8 | E20 L24 G25 | E20-D22 PolarHBondContact O-N 2.73Å; D22-L24 WeakPolarHBondContact OD2-CD1 3.45Å; D22-L24 PolarHBondContact OD1-N 3.06Å; D22-L24 WeakPolarHBondContact OD1-CB 3.32Å; D22-L24 WeakPolarHBondContact OD1-CA 3.49Å; D22-L24 PolarHBondContact O-N 3.29Å; D22-L24 VanDerWaalsContact OD1-CB 3.22Å; D22-G25 PolarHBondContact O-N 2.99Å; D22-G25 VanDerWaalsContact O-N 3.1Å; D22-G25 PolarHBondContact OD1-N 3.41Å |
| 23 | P | 53.5 | Low | 49.1 | Very low | 60 Ų | 60 | 105.5 Ų | 105.5 | 39% | 0.39 | 64% | 0.644 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -65.2 | -12.2 | -169.3 | 26.1 | -35.2 | 0 | 0 | 0 | 110.5 | A21 R26 F27 | A21-P23 VanDerWaalsContact O-CD 3.31Å; A21-P23 WeakPolarHBondContact O-CD 3.31Å; P23-R26 WeakPolarHBondContact O-CG 3.47Å; P23-R26 PolarHBondContact O-NE 3.15Å; P23-R26 VanDerWaalsContact O-NE 3.11Å; P23-F27 WeakPolarHBondContact O-CD2 3.31Å; P23-F27 WeakPolarHBondContact O-CE2 3Å |
| 24 | L | 48.1 | Very low | 49.6 | Very low | 77 Ų | 77 | 103.4 Ų | 103.4 | 40% | 0.403 | 63% | 0.634 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -85 | -21.7 | 179.7 | -57.5 | 105.7 | 0 | 0 | 0 | 113.1 | D22 R26 F27 T28 V35 | D22-L24 WeakPolarHBondContact OD2-CD1 3.45Å; D22-L24 PolarHBondContact OD1-N 3.06Å; D22-L24 WeakPolarHBondContact OD1-CB 3.32Å; D22-L24 WeakPolarHBondContact OD1-CA 3.49Å; D22-L24 PolarHBondContact O-N 3.29Å; D22-L24 VanDerWaalsContact OD1-CB 3.22Å; L24-R26 VanDerWaalsContact O-N 3.15Å; L24-R26 PolarHBondContact O-N 3.14Å; L24-F27 CarbonylContact O-C 3.46Å; L24-F27 PolarHBondContact O-N 2.95Å; L24-T28 VanDerWaalsContact O-CG2 3.31Å; L24-T28 WeakPolarHBondContact O-CG2 3.34Å; L24-T28 PolarHBondContact O-N 2.93Å; L24-T28 PolarHBondContact O-OG1 3.35Å; L24-V35 HydrophobicContact CD2-CG1 4.01Å; L24-V35 HydrophobicContact CD2-CG2 3.94Å |
| 25 | G | 53.3 | Low | 50.3 | Low | 56 Ų | 56 | 99.2 Ų | 99.2 | 58% | 0.577 | 62% | 0.615 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -59.9 | -24.1 | 173.6 | 0 | 0 | 0 | 0 | 0 | 114.2 | D22 T28 | D22-G25 PolarHBondContact O-N 2.99Å; D22-G25 VanDerWaalsContact O-N 3.1Å; D22-G25 PolarHBondContact OD1-N 3.41Å; G25-T28 PolarHBondContact O-OG1 3.21Å |
| 26 | R | 57.4 | Low | 50.8 | Low | 181 Ų | 181 | 100.6 Ų | 100.6 | 68% | 0.683 | 60% | 0.598 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -92.1 | -8.3 | 172.8 | 56.8 | 173.5 | 169.3 | -173.6 | -5.2 | 114.2 | P23 L24 | P23-R26 WeakPolarHBondContact O-CG 3.47Å; P23-R26 PolarHBondContact O-NE 3.15Å; P23-R26 VanDerWaalsContact O-NE 3.11Å; L24-R26 VanDerWaalsContact O-N 3.15Å; L24-R26 PolarHBondContact O-N 3.14Å |
| 27 | F | 53.7 | Low | 51.6 | Low | 82 Ų | 82 | 107.1 Ų | 107.1 | 36% | 0.36 | 61% | 0.613 | S | S | . | * | S | Bend | trans | -114.8 | 10.9 | -179.9 | -58.9 | -55.9 | 0 | 0 | 0 | 112.6 | P23 L24 V35 Y36 | P23-F27 WeakPolarHBondContact O-CD2 3.31Å; P23-F27 WeakPolarHBondContact O-CE2 3Å; L24-F27 CarbonylContact O-C 3.46Å; L24-F27 PolarHBondContact O-N 2.95Å; F27-V35 WeakPolarHBondContact O-CA 3.17Å; F27-Y36 PolarHBondContact O-N 3.48Å; F27-Y36 WeakPolarHBondContact O-CD2 3.39Å |
| 28 | T | 54.3 | Low | 51.4 | Low | 47 Ų | 47 | 108.6 Ų | 108.6 | 29% | 0.288 | 60% | 0.604 | S | S | . | * | B | Isolated β-bridge | trans | -110.4 | 134 | 177.8 | 42.5 | 0 | 0 | 0 | 0 | 110 | L24 G25 E34 V35 | L24-T28 VanDerWaalsContact O-CG2 3.31Å; L24-T28 WeakPolarHBondContact O-CG2 3.34Å; L24-T28 PolarHBondContact O-N 2.93Å; L24-T28 PolarHBondContact O-OG1 3.35Å; G25-T28 PolarHBondContact O-OG1 3.21Å; T28-E34 WeakPolarHBondContact CA-O 3.22Å; T28-V35 HydrophobicContact CG2-CG2 3.59Å; T28-V35 HydrophobicContact CG2-CB 4.41Å |
| 29 | C | 57 | Low | 51.7 | Low | 22 Ų | 22 | 109 Ų | 109 | 15% | 0.149 | 60% | 0.6 | C | S | . | * | | | trans | -75.3 | 125.7 | 173.2 | 178.2 | 0 | 0 | 0 | 0 | 109.2 | V31 C32 L33 E34 Y36 | C29-V31 PolarHBondContact O-N 2.91Å; C29-V31 VanDerWaalsContact O-N 3.09Å; C29-C32 HydrophobicContact CB-CB 4.05Å; C29-C32 PolarHBondContact O-N 3.15Å; C29-L33 VanDerWaalsContact O-CA 3.31Å; C29-L33 WeakPolarHBondContact O-CA 2.78Å; C29-L33 PolarHBondContact O-N 3.49Å; C29-E34 PolarHBondContact N-O 3.49Å; C29-Y36 HydrophobicContact CB-CE2 4.29Å |
| 30 | P | 54.3 | Low | 51.3 | Low | 123 Ų | 123 | 110 Ų | 110 | 80% | 0.799 | 60% | 0.596 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -68.8 | -9.6 | -179 | 27.9 | -35.3 | 0 | 0 | 0 | 113.9 | | |
| 31 | V | 50.7 | Low | 51.3 | Low | 130 Ų | 130 | 109.8 Ų | 109.8 | 79% | 0.788 | 59% | 0.594 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -99.2 | -37.7 | 177.6 | -177.5 | 0 | 0 | 0 | 0 | 111.5 | C29 | C29-V31 PolarHBondContact O-N 2.91Å; C29-V31 VanDerWaalsContact O-N 3.09Å |
| 32 | C | 50.8 | Low | 51.2 | Low | 86 Ų | 86 | 110.7 Ų | 110.7 | 58% | 0.581 | 59% | 0.591 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -100 | -15.5 | -175.5 | -50.2 | 0 | 0 | 0 | 0 | 113.3 | C29 E34 | C29-C32 HydrophobicContact CB-CB 4.05Å; C29-C32 PolarHBondContact O-N 3.15Å; C32-E34 WeakPolarHBondContact O-CG 3.34Å; C32-E34 PolarHBondContact O-N 2.91Å |
| 33 | L | 57 | Low | 51.1 | Low | 145 Ų | 145 | 111.7 Ų | 111.7 | 76% | 0.759 | 60% | 0.602 | S | S | * | * | | | trans | 55.1 | 11.6 | -175.8 | -62.9 | 171.2 | 0 | 0 | 0 | 115.7 | C29 | C29-L33 VanDerWaalsContact O-CA 3.31Å; C29-L33 WeakPolarHBondContact O-CA 2.78Å; C29-L33 PolarHBondContact O-N 3.49Å |
| 34 | E | 53.1 | Low | 50.7 | Low | 150 Ų | 150 | 113.1 Ų | 113.1 | 70% | 0.701 | 61% | 0.613 | S | S | * | * | | | trans | -93.7 | 148.4 | 177.8 | -61.6 | -143.2 | 116.5 | 0 | 0 | 112.6 | T28 C29 C32 | T28-E34 WeakPolarHBondContact CA-O 3.22Å; C29-E34 PolarHBondContact N-O 3.49Å; C32-E34 WeakPolarHBondContact O-CG 3.34Å; C32-E34 PolarHBondContact O-N 2.91Å |
| 35 | V | 57.2 | Low | 50.7 | Low | 71 Ų | 71 | 112.6 Ų | 112.6 | 43% | 0.43 | 63% | 0.626 | S | S | . | * | B | Isolated β-bridge | trans | -86.4 | 128.2 | 178.7 | 179.7 | 0 | 0 | 0 | 0 | 109.5 | L24 F27 T28 E37 | L24-V35 HydrophobicContact CD2-CG1 4.01Å; L24-V35 HydrophobicContact CD2-CG2 3.94Å; F27-V35 WeakPolarHBondContact O-CA 3.17Å; T28-V35 HydrophobicContact CG2-CG2 3.59Å; T28-V35 HydrophobicContact CG2-CB 4.41Å; V35-E37 PolarHBondContact O-N 2.98Å |
| 36 | Y | 53.9 | Low | 50.3 | Low | 139 Ų | 139 | 117.7 Ų | 117.7 | 55% | 0.545 | 64% | 0.635 | S | S | . | * | | | trans | -69.5 | 112.6 | 176.2 | -67.1 | -72.1 | 0 | 0 | 0 | 111.7 | F27 C29 K38 | F27-Y36 PolarHBondContact O-N 3.48Å; F27-Y36 WeakPolarHBondContact O-CD2 3.39Å; C29-Y36 HydrophobicContact CB-CE2 4.29Å; Y36-K38 VanDerWaalsContact C-N 3.32Å; Y36-K38 PolarHBondContact O-N 3.1Å |
| 37 | E | 49.4 | Very low | 49.5 | Very low | 196 Ų | 196 | 115.5 Ų | 115.5 | 92% | 0.916 | 64% | 0.641 | S | S | * | * | S | Bend | trans | -73.7 | -18.2 | -177.9 | -61.2 | -177.2 | 94.3 | 0 | 0 | 114.4 | V35 | V35-E37 PolarHBondContact O-N 2.98Š|
| 38 | K | 45.1 | Very low | 48.9 | Very low | 175 Ų | 175 | 116.5 Ų | 116.5 | 76% | 0.761 | 66% | 0.658 | S | S | * | * | S | Bend | trans | -134.5 | 113.2 | 171 | -93.7 | 150.9 | 79.5 | 175.7 | 0 | 107.3 | Y36 V40 | Y36-K38 VanDerWaalsContact C-N 3.32Å; Y36-K38 PolarHBondContact O-N 3.1Å; K38-V40 PolarHBondContact O-N 3.3Å |
| 39 | P | 46.1 | Very low | 48.2 | Very low | 91 Ų | 91 | 119.3 Ų | 119.3 | 59% | 0.591 | 68% | 0.68 | S | S | * | * | | | trans | -70.6 | 86.9 | 179.6 | 29.9 | -33.4 | 0 | 0 | 0 | 107.8 | Q41 | P39-Q41 PolarHBondContact O-N 3.09Š|
| 40 | V | 40.2 | Very low | 46.9 | Very low | 121 Ų | 121 | 124.1 Ų | 124.1 | 73% | 0.733 | 71% | 0.712 | S | S | * | * | | | trans | -62.1 | 103.2 | 155 | -171.2 | 0 | 0 | 0 | 0 | 102.8 | K38 V42 | K38-V40 PolarHBondContact O-N 3.3Å; V40-V42 WeakPolarHBondContact O-CG2 2.94Å; V40-V42 PolarHBondContact O-N 3.13Å |
| 41 | Q | 46.5 | Very low | 46.5 | Very low | 169 Ų | 169 | 124.4 Ų | 124.4 | 79% | 0.79 | 71% | 0.714 | S | S | * | * | | | trans | -62.2 | 88.5 | 173.5 | -73.7 | -176.7 | 87.9 | 0 | 0 | 106.3 | P39 P43 | P39-Q41 PolarHBondContact O-N 3.09Å; Q41-P43 WeakPolarHBondContact O-CD 3.07Å |
| 42 | V | 45.9 | Very low | 46.5 | Very low | 107 Ų | 107 | 129.1 Ų | 129.1 | 65% | 0.648 | 72% | 0.718 | S | S | * | * | | | trans | -62.9 | 115.2 | 170.3 | -171.5 | 0 | 0 | 0 | 0 | 104.2 | V40 C44 | V40-V42 WeakPolarHBondContact O-CG2 2.94Å; V40-V42 PolarHBondContact O-N 3.13Å; V42-C44 PolarHBondContact O-N 3.1Å |
| 43 | P | 44.5 | Very low | 46.3 | Very low | 117 Ų | 117 | 130.6 Ų | 130.6 | 76% | 0.76 | 73% | 0.729 | S | S | * | * | | | trans | -58 | 115.9 | 172.1 | 25.9 | -30.9 | 0 | 0 | 0 | 105 | Q41 G45 | Q41-P43 WeakPolarHBondContact O-CD 3.07Å; P43-G45 PolarHBondContact O-N 2.94Å |
| 44 | C | 46.5 | Very low | 46.1 | Very low | 90 Ų | 90 | 126.7 Ų | 126.7 | 61% | 0.608 | 72% | 0.724 | S | S | * | * | | | trans | -25.3 | 109.1 | -167.7 | 54.6 | 0 | 0 | 0 | 0 | 113.1 | V42 H46 | V42-C44 PolarHBondContact O-N 3.1Å; C44-H46 VanDerWaalsContact CB-ND1 3.34Å; C44-H46 WeakPolarHBondContact CB-ND1 3.31Å; C44-H46 PolarHBondContact O-N 2.85Å; C44-H46 PolarHBondContact SG-ND1 3.11Å |
| 45 | G | 46.7 | Very low | 45.7 | Very low | 66 Ų | 66 | 124.9 Ų | 124.9 | 68% | 0.68 | 73% | 0.725 | S | S | * | * | | | trans | -69.9 | 49.1 | 173.4 | 0 | 0 | 0 | 0 | 0 | 111.8 | P43 V47 | P43-G45 PolarHBondContact O-N 2.94Å; G45-V47 PolarHBondContact O-N 3.02Å |
| 46 | H | 45.1 | Very low | 45.2 | Very low | 163 Ų | 163 | 127.6 Ų | 127.6 | 76% | 0.755 | 74% | 0.742 | S | S | * | * | | | trans | -72.2 | 83.1 | 165.5 | -62 | 129.6 | 0 | 0 | 0 | 107.3 | C44 S48 | C44-H46 VanDerWaalsContact CB-ND1 3.34Å; C44-H46 WeakPolarHBondContact CB-ND1 3.31Å; C44-H46 PolarHBondContact O-N 2.85Å; C44-H46 PolarHBondContact SG-ND1 3.11Å; H46-S48 PolarHBondContact O-N 2.96Å |
| 47 | V | 41.9 | Very low | 45 | Very low | 135 Ų | 135 | 132.7 Ų | 132.7 | 82% | 0.818 | 76% | 0.76 | S | S | * | * | | | trans | -67.6 | 121.6 | 166.6 | 175.9 | 0 | 0 | 0 | 0 | 107.9 | G45 | G45-V47 PolarHBondContact O-N 3.02Š|
| 48 | S | 40.9 | Very low | 45.2 | Very low | 103 Ų | 103 | 130.1 Ų | 130.1 | 72% | 0.72 | 75% | 0.752 | S | S | * | * | | | trans | -47.4 | 129.8 | 178.7 | 49.8 | 0 | 0 | 0 | 0 | 115.6 | H46 | H46-S48 PolarHBondContact O-N 2.96Š|
| 49 | S | 39.2 | Very low | 45.5 | Very low | 106 Ų | 106 | 128.8 Ų | 128.8 | 74% | 0.741 | 75% | 0.753 | S | S | * | * | | | | -175.7 | 110.8 | 110.9 | 64.4 | 0 | 0 | 0 | 0 | 112 | | |
| 50 | C | 30.7 | Very low | 45.5 | Very low | 123 Ų | 123 | 131.1 Ų | 131.1 | 83% | 0.831 | 77% | 0.765 | S | S | * | * | | | trans | -179.3 | 92.5 | 138 | -93.6 | 0 | 0 | 0 | 0 | 108 | R52 | C50-R52 PolarHBondContact O-N 2.81Å; C50-R52 VanDerWaalsContact O-N 3.14Å |
| 51 | P | 44.4 | Very low | 45.8 | Very low | 130 Ų | 130 | 129.6 Ų | 129.6 | 84% | 0.844 | 76% | 0.758 | S | S | * | * | | | trans | -83.1 | 92 | 178.4 | 33 | -28.7 | 0 | 0 | 0 | 108.3 | | |
| 52 | R | 52.1 | Low | 46 | Very low | 229 Ų | 229 | 127.5 Ų | 127.5 | 86% | 0.864 | 75% | 0.752 | S | S | * | * | | | trans | -149.4 | 82.7 | 163.8 | -161.5 | 164.8 | -69.5 | -106.4 | -0.2 | 110.3 | C50 | C50-R52 PolarHBondContact O-N 2.81Å; C50-R52 VanDerWaalsContact O-N 3.14Å |
| 53 | S | 46 | Very low | 46.2 | Very low | 117 Ų | 117 | 128 Ų | 128 | 82% | 0.818 | 76% | 0.755 | S | S | * | * | S | Bend | trans | 164.4 | 92.8 | 134.1 | -67.8 | 0 | 0 | 0 | 0 | 111.2 | | |
| 54 | G | 52.1 | Low | 46.2 | Very low | 62 Ų | 62 | 133.5 Ų | 133.5 | 64% | 0.639 | 76% | 0.761 | S | S | * | * | | | trans | 76.4 | 155.7 | 152.5 | 0 | 0 | 0 | 0 | 0 | 119.3 | T56 | G54-T56 PolarHBondContact O-N 2.94Š|
| 55 | P | 46.2 | Very low | 46.4 | Very low | 112 Ų | 112 | 134.9 Ų | 134.9 | 73% | 0.727 | 76% | 0.761 | S | S | * | * | | | trans | -89.6 | 91.1 | -177.2 | 35.4 | -28.8 | 0 | 0 | 0 | 110.6 | W57 | P55-W57 VanDerWaalsContact C-N 3.29Š|
| 56 | T | 46.9 | Very low | 46.2 | Very low | 129 Ų | 129 | 138.2 Ų | 138.2 | 79% | 0.791 | 77% | 0.768 | S | S | * | * | | | trans | -93.1 | 11.2 | 164.4 | -47.8 | 0 | 0 | 0 | 0 | 111.7 | G54 L58 | G54-T56 PolarHBondContact O-N 2.94Å; T56-L58 PolarHBondContact O-N 2.83Å |
| 57 | W | 48.9 | Very low | 45.9 | Very low | 246 Ų | 246 | 135.3 Ų | 135.3 | 93% | 0.932 | 77% | 0.766 | S | S | * | * | | | trans | -70.5 | 15.6 | 175.3 | -65.4 | 102.3 | 0 | 0 | 0 | 114.5 | P55 | P55-W57 VanDerWaalsContact C-N 3.29Š|
| 58 | L | 53.8 | Low | 45.9 | Very low | 141 Ų | 141 | 140 Ų | 140 | 74% | 0.738 | 77% | 0.769 | S | S | * | * | S | Bend | trans | -109.7 | 110 | 171.8 | -67.4 | 172.4 | 0 | 0 | 0 | 108.4 | T56 | T56-L58 PolarHBondContact O-N 2.83Š|
| 59 | L | 51.2 | Low | 46.3 | Very low | 148 Ų | 148 | 143.6 Ų | 143.6 | 78% | 0.775 | 77% | 0.772 | S | S | * | * | S | Bend | trans | 84.7 | 81.6 | 166.4 | -67.2 | 74.8 | 0 | 0 | 0 | 117.3 | | |
| 60 | V | 46.1 | Very low | 46.4 | Very low | 140 Ų | 140 | 148.8 Ų | 148.8 | 85% | 0.848 | 80% | 0.799 | S | S | * | * | | | | -142.4 | 96.6 | 103.7 | -178.9 | 0 | 0 | 0 | 0 | 108.4 | N62 | V60-N62 PolarHBondContact O-N 2.85Å; V60-N62 VanDerWaalsContact O-N 3.09Å |
| 61 | P | 46.8 | Very low | 47.2 | Very low | 89 Ų | 89 | 150.1 Ų | 150.1 | 58% | 0.578 | 80% | 0.797 | S | S | * | * | | | trans | -71.6 | 105 | 169.2 | 29.5 | -28.9 | 0 | 0 | 0 | 108.3 | T63 | P61-T63 PolarHBondContact O-N 2.89Å; P61-T63 PolarHBondContact O-OG1 3.48Å |
| 62 | N | 49.7 | Very low | 47.4 | Very low | 125 Ų | 125 | 151.1 Ų | 151.1 | 67% | 0.668 | 79% | 0.794 | S | S | * | * | | | | 28.2 | 60.4 | 128.2 | -151.3 | 12.8 | 0 | 0 | 0 | 117.4 | V60 I65 | V60-N62 PolarHBondContact O-N 2.85Å; V60-N62 VanDerWaalsContact O-N 3.09Å; N62-I65 WeakPolarHBondContact OD1-CD1 3.43Å |
| 63 | T | 49.9 | Very low | 47.1 | Very low | 118 Ų | 118 | 146.8 Ų | 146.8 | 72% | 0.724 | 79% | 0.791 | S | S | * | * | | | trans | -133.1 | 39 | -179.6 | 40.8 | 0 | 0 | 0 | 0 | 113 | P61 | P61-T63 PolarHBondContact O-N 2.89Å; P61-T63 PolarHBondContact O-OG1 3.48Å |
| 64 | R | 45.6 | Very low | 47.2 | Very low | 232 Ų | 232 | 148.5 Ų | 148.5 | 88% | 0.875 | 79% | 0.789 | S | S | * | * | S | Bend | trans | -138.2 | 13.7 | 163.7 | -76.7 | -152.1 | -158.9 | -162.2 | 10.2 | 114.8 | T66 | R64-T66 VanDerWaalsContact C-N 3.33Š|
| 65 | I | 50.7 | Low | 46.9 | Very low | 119 Ų | 119 | 153.9 Ų | 153.9 | 61% | 0.61 | 80% | 0.798 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -80.5 | -13.9 | 178.4 | -61.2 | -174.5 | 0 | 0 | 0 | 112.3 | N62 | N62-I65 WeakPolarHBondContact OD1-CD1 3.43Š|
| 66 | T | 41.9 | Very low | 46.9 | Very low | 136 Ų | 136 | 156.7 Ų | 156.7 | 83% | 0.834 | 80% | 0.803 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -95.5 | 0.6 | -178.4 | 53.8 | 0 | 0 | 0 | 0 | 115.6 | R64 W68 | R64-T66 VanDerWaalsContact C-N 3.33Å; T66-W68 PolarHBondContact O-N 2.81Å; T66-W68 VanDerWaalsContact O-N 3.1Å |
| 67 | S | 37.9 | Very low | 46.9 | Very low | 101 Ų | 101 | 158.7 Ų | 158.7 | 71% | 0.706 | 80% | 0.804 | S | S | * | * | | | trans | -88.9 | 48.1 | 173.8 | -150.7 | 0 | 0 | 0 | 0 | 111.5 | K69 | S67-K69 PolarHBondContact O-N 2.98Å; S67-K69 VanDerWaalsContact O-N 3.13Å |
| 68 | W | 42.3 | Very low | 46.8 | Very low | 233 Ų | 233 | 152 Ų | 152 | 88% | 0.883 | 79% | 0.794 | S | S | * | * | | | trans | -73 | 86 | 149.8 | -78.3 | 58.8 | 0 | 0 | 0 | 105.8 | T66 | T66-W68 PolarHBondContact O-N 2.81Å; T66-W68 VanDerWaalsContact O-N 3.1Å |
| 69 | K | 49.5 | Very low | 46.2 | Very low | 179 Ų | 179 | 152.9 Ų | 152.9 | 78% | 0.778 | 80% | 0.799 | S | S | * | * | | | trans | -131.7 | 103.2 | 168.9 | -164.7 | 138.7 | -178.3 | 164.4 | 0 | 108.8 | S67 | S67-K69 PolarHBondContact O-N 2.98Å; S67-K69 VanDerWaalsContact O-N 3.13Å |
| 70 | V | 42.2 | Very low | 45.7 | Very low | 215 Ų | 215 | 153.4 Ų | 153.4 | 100% | 1.303 | 80% | 0.801 | S | S | * | * | | | trans | 62.5 | 0 | 171.1 | 71 | 0 | 0 | 0 | 0 | 117.3 | | |