| 1 | M | 39.3 | Very low | 42 | Very low | 236 Ų | 236 | 148.9 Ų | 148.9 | 100% | 1.163 | 75% | 0.745 | S | S | * | * | | | | 0 | 126.1 | 0 | -62.4 | 82.7 | 174.7 | 0 | 0 | 108.8 | | |
| 2 | N | 33.1 | Very low | 42.2 | Very low | 135 Ų | 135 | 145.5 Ų | 145.5 | 72% | 0.722 | 74% | 0.741 | S | S | * | * | | | trans | -93.8 | 102.1 | -172 | -156.9 | -68.1 | 0 | 0 | 0 | 109.1 | R4 | N2-R4 VanDerWaalsContact O-N 3.17Å; N2-R4 PolarHBondContact O-N 3.25Å; N2-R4 WeakPolarHBondContact OD1-CG 3.11Å; N2-R4 WeakPolarHBondContact OD1-CD 3.31Å; N2-R4 WeakPolarHBondContact OD1-CB 3.23Å; N2-R4 VanDerWaalsContact OD1-CD 3.23Å; N2-R4 VanDerWaalsContact OD1-CB 3.31Å |
| 3 | L | 42.1 | Very low | 42.7 | Very low | 129 Ų | 129 | 141.4 Ų | 141.4 | 68% | 0.675 | 71% | 0.711 | S | S | * | * | G | 310 helix | trans | -75.5 | 9.5 | -176.2 | -79.9 | 153.2 | 0 | 0 | 0 | 114.2 | G5 L6 | L3-G5 PolarHBondContact O-N 3.17Å; L3-L6 HydrophobicContact CD2-CD1 4.29Å |
| 4 | R | 41.6 | Very low | 42.9 | Very low | 206 Ų | 206 | 141.4 Ų | 141.4 | 78% | 0.777 | 71% | 0.713 | S | S | * | * | G | 310 helix | trans | -77.8 | -4.2 | -171.1 | -58.1 | -179.4 | 87.6 | -174 | 7.3 | 114.1 | N2 | N2-R4 VanDerWaalsContact O-N 3.17Å; N2-R4 PolarHBondContact O-N 3.25Å; N2-R4 WeakPolarHBondContact OD1-CG 3.11Å; N2-R4 WeakPolarHBondContact OD1-CD 3.31Å; N2-R4 WeakPolarHBondContact OD1-CB 3.23Å; N2-R4 VanDerWaalsContact OD1-CD 3.23Å; N2-R4 VanDerWaalsContact OD1-CB 3.31Å |
| 5 | G | 38 | Very low | 43.3 | Very low | 57 Ų | 57 | 132.7 Ų | 132.7 | 59% | 0.588 | 67% | 0.67 | S | S | * | * | G | 310 helix | trans | -92.6 | -11.9 | -179.7 | 0 | 0 | 0 | 0 | 0 | 115.9 | L3 F7 | L3-G5 PolarHBondContact O-N 3.17Å; G5-F7 VanDerWaalsContact C-N 3.34Å |
| 6 | L | 45.4 | Very low | 43.4 | Very low | 125 Ų | 125 | 131.1 Ų | 131.1 | 65% | 0.654 | 67% | 0.669 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -87.3 | -3.9 | 178.8 | -77.3 | 163.7 | 0 | 0 | 0 | 113.4 | L3 F10 | L3-L6 HydrophobicContact CD2-CD1 4.29Å; L6-F10 WeakPolarHBondContact O-CD2 3.14Å; L6-F10 WeakPolarHBondContact O-CE2 3.35Å |
| 7 | F | 41.9 | Very low | 43.5 | Very low | 153 Ų | 153 | 123.8 Ų | 123.8 | 67% | 0.671 | 63% | 0.633 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -103.9 | 2.4 | -175.6 | -75 | -81.3 | 0 | 0 | 0 | 114.3 | G5 F10 | G5-F7 VanDerWaalsContact C-N 3.34Å; F7-F10 HydrophobicContact CD1-CD2 4.12Å; F7-F10 HydrophobicContact CD1-CE2 4.14Å; F7-F10 HydrophobicContact CE1-CE2 4.42Å |
| 8 | Q | 40.4 | Very low | 43.4 | Very low | 176 Ų | 176 | 130.3 Ų | 130.3 | 82% | 0.822 | 65% | 0.648 | S | S | * | * | S | Bend | trans | -89.4 | -13.4 | 179.7 | -77.7 | -161.7 | -14.9 | 0 | 0 | 114.4 | | |
| 9 | D | 46.3 | Very low | 43.2 | Very low | 144 Ų | 144 | 128.8 Ų | 128.8 | 77% | 0.77 | 65% | 0.65 | S | S | * | * | S | Bend | trans | -104.6 | 8.9 | 177.3 | -57.9 | -78.3 | 0 | 0 | 0 | 113.7 | N11 | D9-N11 PolarHBondContact O-N 2.84Š|
| 10 | F | 47.8 | Very low | 43.1 | Very low | 140 Ų | 140 | 125.8 Ų | 125.8 | 61% | 0.614 | 65% | 0.652 | S | S | * | * | | | trans | -75 | 72.8 | 167 | -79.9 | -89.9 | 0 | 0 | 0 | 108.8 | L6 F7 P12 | L6-F10 WeakPolarHBondContact O-CD2 3.14Å; L6-F10 WeakPolarHBondContact O-CE2 3.35Å; F7-F10 HydrophobicContact CD1-CD2 4.12Å; F7-F10 HydrophobicContact CD1-CE2 4.14Å; F7-F10 HydrophobicContact CE1-CE2 4.42Å; F10-P12 WeakPolarHBondContact O-CD 3.5Å |
| 11 | N | 46 | Very low | 42.9 | Very low | 137 Ų | 137 | 127.5 Ų | 127.5 | 73% | 0.733 | 66% | 0.655 | S | S | * | * | | | trans | -68.8 | 107.4 | 155.3 | -172.1 | 5.4 | 0 | 0 | 0 | 105.6 | D9 R13 | D9-N11 PolarHBondContact O-N 2.84Å; N11-R13 PolarHBondContact O-N 3.07Å |
| 12 | P | 44.1 | Very low | 43.1 | Very low | 108 Ų | 108 | 120.2 Ų | 120.2 | 70% | 0.701 | 63% | 0.628 | S | S | * | * | | | trans | -71.4 | 84 | 178.7 | 31.7 | -32.3 | 0 | 0 | 0 | 106.9 | F10 L14 | F10-P12 WeakPolarHBondContact O-CD 3.5Å; P12-L14 VanDerWaalsContact C-N 3.31Å; P12-L14 PolarHBondContact O-N 2.84Å |
| 13 | R | 48.8 | Very low | 43.8 | Very low | 92 Ų | 92 | 115.1 Ų | 115.1 | 35% | 0.347 | 60% | 0.602 | S | S | . | * | | | trans | -65 | 100.4 | 173.1 | -162.5 | -177.8 | -170.7 | 142.2 | 25.5 | 106.1 | N11 C15 A42 L43 W44 | N11-R13 PolarHBondContact O-N 3.07Å; R13-C15 PolarHBondContact O-N 2.85Å; R13-A42 PolarHBondContact NE-O 2.07Å; R13-A42 VanDerWaalsContact NE-O 3.08Å; R13-A42 PolarHBondContact NH2-O 2.81Å; R13-L43 VanDerWaalsContact NH2-CA 3.28Å; R13-L43 VanDerWaalsContact NH1-CG 3.32Å; R13-L43 VanDerWaalsContact CZ-CA 3.49Å; R13-L43 VanDerWaalsContact NH2-C 3.34Å; R13-W44 PolarHBondContact NH2-O 2.95Å |
| 14 | L | 46.5 | Very low | 43.9 | Very low | 142 Ų | 142 | 114.2 Ų | 114.2 | 74% | 0.743 | 60% | 0.604 | S | S | * | * | | | trans | -57.2 | 100.6 | -180 | -82.5 | 159.8 | 0 | 0 | 0 | 108.5 | P12 V16 | P12-L14 VanDerWaalsContact C-N 3.31Å; P12-L14 PolarHBondContact O-N 2.84Å; L14-V16 PolarHBondContact O-N 2.71Å; L14-V16 VanDerWaalsContact O-N 3.07Å |
| 15 | C | 48.4 | Very low | 44.2 | Very low | 10 Ų | 10 | 112.7 Ų | 112.7 | 7% | 0.068 | 60% | 0.603 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -75 | 94.1 | 171.3 | -79.4 | 0 | 0 | 0 | 0 | 107.9 | R13 S17 C23 C26 | R13-C15 PolarHBondContact O-N 2.85Å; C15-S17 PolarHBondContact O-N 2.97Å; C15-C23 HydrophobicContact CB-CB 4.34Å; C15-C23 PolarHBondContact O-N 3.29Å; C15-C26 WeakPolarHBondContact SG-CB 3.06Å; C15-C26 PolarHBondContact SG-SG 3.29Å; C15-C26 CovalentContact SG-SG 2.04Å; C15-C26 WeakPolarHBondContact CB-SG 3.29Å; C15-C26 HydrophobicContact CB-CB 4.32Å |
| 16 | V | 44.3 | Very low | 44.8 | Very low | 108 Ų | 108 | 112.1 Ų | 112.1 | 66% | 0.655 | 59% | 0.59 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -80 | 110.7 | 172 | -175.6 | 0 | 0 | 0 | 0 | 107.7 | L14 | L14-V16 PolarHBondContact O-N 2.71Å; L14-V16 VanDerWaalsContact O-N 3.07Å |
| 17 | S | 45.4 | Very low | 44.8 | Very low | 7 Ų | 7 | 108.8 Ų | 108.8 | 5% | 0.049 | 58% | 0.58 | C | S | . | * | | | trans | -67.9 | 145.6 | 168.8 | 175.5 | 0 | 0 | 0 | 0 | 109.5 | C15 C19 G20 F21 S38 | C15-S17 PolarHBondContact O-N 2.97Å; S17-C19 PolarHBondContact O-N 3.05Å; S17-C19 PolarHBondContact OG-N 2.75Å; S17-G20 PolarHBondContact O-N 3.28Å; S17-F21 VanDerWaalsContact CB-O 3.31Å; S17-F21 WeakPolarHBondContact CB-O 3.02Å; S17-F21 PolarHBondContact N-O 2.04Å; S17-S38 PolarHBondContact OG-O 3.08Å |
| 18 | R | 41.5 | Very low | 45 | Very low | 240 Ų | 240 | 109.8 Ų | 109.8 | 91% | 0.906 | 58% | 0.58 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -56.2 | -15.7 | 169.8 | -88.1 | -175.1 | 174.6 | -169.7 | -1.2 | 113 | | |
| 19 | C | 39.7 | Very low | 45 | Very low | 102 Ų | 102 | 111.3 Ų | 111.3 | 69% | 0.689 | 58% | 0.578 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -89.8 | 7.3 | 177.2 | -57.2 | 0 | 0 | 0 | 0 | 113.9 | S17 F21 | S17-C19 PolarHBondContact O-N 3.05Å; S17-C19 PolarHBondContact OG-N 2.75Å; C19-F21 PolarHBondContact O-N 3.42Å; C19-F21 VanDerWaalsContact C-N 3.26Å |
| 20 | G | 40.8 | Very low | 44.8 | Very low | 68 Ų | 68 | 109.6 Ų | 109.6 | 70% | 0.701 | 58% | 0.577 | S | S | * | * | S | Bend | trans | 75.9 | 8.1 | 177 | 0 | 0 | 0 | 0 | 0 | 115 | S17 | S17-G20 PolarHBondContact O-N 3.28Š|
| 21 | F | 39.9 | Very low | 44.5 | Very low | 163 Ų | 163 | 108.5 Ų | 108.5 | 72% | 0.715 | 59% | 0.587 | S | S | * | * | | | trans | -100.1 | 126.8 | 177 | -138.9 | -95.7 | 0 | 0 | 0 | 110.3 | S17 C19 C23 | S17-F21 VanDerWaalsContact CB-O 3.31Å; S17-F21 WeakPolarHBondContact CB-O 3.02Å; S17-F21 PolarHBondContact N-O 2.04Å; C19-F21 PolarHBondContact O-N 3.42Å; C19-F21 VanDerWaalsContact C-N 3.26Å; F21-C23 PolarHBondContact O-N 3.2Å |
| 22 | S | 43.8 | Very low | 44.1 | Very low | 83 Ų | 83 | 106.5 Ų | 106.5 | 58% | 0.58 | 58% | 0.58 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -70.2 | 110.3 | 173.6 | -51.8 | 0 | 0 | 0 | 0 | 108.8 | P24 | S22-P24 VanDerWaalsContact O-CD 3.29Å; S22-P24 WeakPolarHBondContact O-CD 3.31Å |
| 23 | C | 46.9 | Very low | 44.4 | Very low | 28 Ų | 28 | 104.7 Ų | 104.7 | 19% | 0.189 | 57% | 0.567 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -75.8 | 112.7 | 175.9 | -49.6 | 0 | 0 | 0 | 0 | 106.8 | C15 F21 F25 C39 | C15-C23 HydrophobicContact CB-CB 4.34Å; C15-C23 PolarHBondContact O-N 3.29Å; F21-C23 PolarHBondContact O-N 3.2Å; C23-F25 VanDerWaalsContact C-N 3.27Å; C23-F25 PolarHBondContact O-N 3.35Å; C23-C39 HydrophobicContact CB-CB 4.41Å; C23-C39 WeakPolarHBondContact CB-SG 3.31Å; C23-C39 WeakPolarHBondContact SG-CB 3.36Å; C23-C39 CovalentContact SG-SG 2.11Å; C23-C39 PolarHBondContact SG-SG 3.25Å |
| 24 | P | 45.5 | Very low | 44 | Very low | 109 Ų | 109 | 108 Ų | 108 | 71% | 0.708 | 59% | 0.59 | S | S | * | * | S | Bend | trans | -72.3 | -14.9 | -162.9 | 25.7 | -33.1 | 0 | 0 | 0 | 114.6 | S22 | S22-P24 VanDerWaalsContact O-CD 3.29Å; S22-P24 WeakPolarHBondContact O-CD 3.31Å |
| 25 | F | 46.5 | Very low | 44.1 | Very low | 174 Ų | 174 | 102.5 Ų | 102.5 | 76% | 0.763 | 56% | 0.564 | S | S | * | * | | | trans | -145.8 | 96.5 | -178.9 | -71.2 | -84.1 | 0 | 0 | 0 | 111.7 | C23 A27 | C23-F25 VanDerWaalsContact C-N 3.27Å; C23-F25 PolarHBondContact O-N 3.35Å; F25-A27 VanDerWaalsContact C-N 3.32Å; F25-A27 PolarHBondContact O-N 3.16Å |
| 26 | C | 52 | Low | 44 | Very low | 46 Ų | 46 | 104 Ų | 104 | 31% | 0.311 | 58% | 0.582 | S | S | . | * | | | trans | -87.4 | 78.6 | 157.4 | -75.3 | 0 | 0 | 0 | 0 | 107.4 | C15 W28 | C15-C26 WeakPolarHBondContact SG-CB 3.06Å; C15-C26 PolarHBondContact SG-SG 3.29Å; C15-C26 CovalentContact SG-SG 2.04Å; C15-C26 WeakPolarHBondContact CB-SG 3.29Å; C15-C26 HydrophobicContact CB-CB 4.32Å; C26-W28 PolarHBondContact O-N 2.98Å; C26-W28 VanDerWaalsContact O-N 3.16Å |
| 27 | A | 43.5 | Very low | 44.2 | Very low | 54 Ų | 54 | 106 Ų | 106 | 45% | 0.446 | 60% | 0.597 | S | S | . | * | | | trans | -69.9 | 111 | 172.6 | 0 | 0 | 0 | 0 | 0 | 107.8 | F25 W29 | F25-A27 VanDerWaalsContact C-N 3.32Å; F25-A27 PolarHBondContact O-N 3.16Å; A27-W29 PolarHBondContact O-N 2.83Å |
| 28 | W | 46.6 | Very low | 44.2 | Very low | 174 Ų | 174 | 109.4 Ų | 109.4 | 66% | 0.659 | 62% | 0.621 | S | S | * | * | | | trans | -73.4 | 76 | 175.3 | -158.1 | -23.8 | 0 | 0 | 0 | 108.3 | C26 L43 | C26-W28 PolarHBondContact O-N 2.98Å; C26-W28 VanDerWaalsContact O-N 3.16Å; W28-L43 HydrophobicContact CH2-CD2 3.53Å; W28-L43 HydrophobicContact CZ2-CD1 4.43Å; W28-L43 HydrophobicContact CZ2-CD2 3.97Å; W28-L43 HydrophobicContact CZ3-CD2 4.27Å |
| 29 | W | 40.4 | Very low | 44.4 | Very low | 208 Ų | 208 | 99.5 Ų | 99.5 | 79% | 0.788 | 59% | 0.587 | S | S | * | * | | | trans | -79.6 | 122.1 | 165.4 | -77.7 | 24.5 | 0 | 0 | 0 | 106.3 | A27 S31 T32 | A27-W29 PolarHBondContact O-N 2.83Å; W29-S31 VanDerWaalsContact O-N 3.13Å; W29-S31 PolarHBondContact O-N 3.21Å; W29-T32 PolarHBondContact O-N 3.13Å |
| 30 | S | 41.8 | Very low | 44.8 | Very low | 109 Ų | 109 | 98.6 Ų | 98.6 | 76% | 0.762 | 58% | 0.582 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -19.4 | 109.5 | -177.2 | -58.7 | 0 | 0 | 0 | 0 | 113.4 | T32 | S30-T32 VanDerWaalsContact C-N 3.31Å; S30-T32 PolarHBondContact O-N 3.33Å; S30-T32 VanDerWaalsContact O-N 3.14Å |
| 31 | S | 41.3 | Very low | 45.3 | Very low | 116 Ų | 116 | 97 Ų | 97 | 81% | 0.811 | 56% | 0.56 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 67.2 | 3.6 | 167.7 | -51.6 | 0 | 0 | 0 | 0 | 119.3 | W29 | W29-S31 VanDerWaalsContact O-N 3.13Å; W29-S31 PolarHBondContact O-N 3.21Å |
| 32 | T | 39 | Very low | 45.4 | Very low | 95 Ų | 95 | 92.3 Ų | 92.3 | 58% | 0.583 | 55% | 0.552 | S | S | * | * | | | trans | -129.6 | 96.6 | 174.4 | -25.8 | 0 | 0 | 0 | 0 | 110 | W29 S30 L34 | W29-T32 PolarHBondContact O-N 3.13Å; S30-T32 VanDerWaalsContact C-N 3.31Å; S30-T32 PolarHBondContact O-N 3.33Å; S30-T32 VanDerWaalsContact O-N 3.14Å; T32-L34 VanDerWaalsContact C-N 3.31Å; T32-L34 PolarHBondContact O-N 2.98Å |
| 33 | T | 49.4 | Very low | 45.4 | Very low | 71 Ų | 71 | 92.5 Ų | 92.5 | 44% | 0.436 | 55% | 0.546 | S | S | . | . | | | trans | -69.4 | 95.3 | 172.5 | -26.3 | 0 | 0 | 0 | 0 | 108.3 | C35 C41 | T33-C35 PolarHBondContact O-N 2.99Å; T33-C41 HydrophobicContact CG2-CB 3.94Å; T33-C41 WeakPolarHBondContact CG2-SG 3.1Å |
| 34 | L | 41.6 | Very low | 44.9 | Very low | 160 Ų | 160 | 101.6 Ų | 101.6 | 84% | 0.838 | 58% | 0.576 | S | S | * | * | | | trans | -72.6 | 53 | 170.7 | -102.5 | 141.8 | 0 | 0 | 0 | 109.9 | T32 | T32-L34 VanDerWaalsContact C-N 3.31Å; T32-L34 PolarHBondContact O-N 2.98Å |
| 35 | C | 48.8 | Very low | 44.4 | Very low | 27 Ų | 27 | 108.2 Ų | 108.2 | 18% | 0.182 | 60% | 0.601 | C | S | . | * | | | trans | -80.4 | 114.9 | 156.4 | -76.4 | 0 | 0 | 0 | 0 | 104.7 | T33 C39 C41 | T33-C35 PolarHBondContact O-N 2.99Å; C35-C39 WeakPolarHBondContact CB-O 3.35Å; C35-C39 HydrophobicContact CB-CB 3.7Å; C35-C41 WeakPolarHBondContact CB-SG 3.12Å; C35-C41 WeakPolarHBondContact SG-CB 3.12Å; C35-C41 CovalentContact SG-SG 2.07Å; C35-C41 PolarHBondContact SG-SG 3.35Å |
| 36 | G | 46.1 | Very low | 44.3 | Very low | 43 Ų | 43 | 105 Ų | 105 | 44% | 0.443 | 59% | 0.592 | S | S | . | * | | | trans | -52.2 | 168.2 | 170.1 | 0 | 0 | 0 | 0 | 0 | 110.8 | S38 C39 | G36-S38 PolarHBondContact O-N 3.23Å; G36-C39 PolarHBondContact O-N 2.11Å |
| 37 | P | 46.9 | Very low | 43.9 | Very low | 149 Ų | 149 | 108.1 Ų | 108.1 | 97% | 0.968 | 61% | 0.607 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -55.7 | -7 | -168.9 | 22 | -33.8 | 0 | 0 | 0 | 115.8 | | |
| 38 | S | 46.5 | Very low | 43.9 | Very low | 79 Ų | 79 | 111.1 Ų | 111.1 | 55% | 0.552 | 62% | 0.616 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -108.8 | -7.8 | -179.2 | -36.9 | 0 | 0 | 0 | 0 | 115.6 | S17 G36 | S17-S38 PolarHBondContact OG-O 3.08Å; G36-S38 PolarHBondContact O-N 3.23Å |
| 39 | C | 45.9 | Very low | 43.7 | Very low | 31 Ų | 31 | 107.4 Ų | 107.4 | 21% | 0.209 | 61% | 0.614 | C | S | . | * | | | trans | -104.7 | 122.9 | 174.6 | -54.5 | 0 | 0 | 0 | 0 | 108.1 | C23 C35 G36 | C23-C39 HydrophobicContact CB-CB 4.41Å; C23-C39 WeakPolarHBondContact CB-SG 3.31Å; C23-C39 WeakPolarHBondContact SG-CB 3.36Å; C23-C39 CovalentContact SG-SG 2.11Å; C23-C39 PolarHBondContact SG-SG 3.25Å; C35-C39 WeakPolarHBondContact CB-O 3.35Å; C35-C39 HydrophobicContact CB-CB 3.7Å; G36-C39 PolarHBondContact O-N 2.11Å |
| 40 | S | 48.1 | Very low | 43.9 | Very low | 83 Ų | 83 | 101.1 Ų | 101.1 | 58% | 0.58 | 60% | 0.603 | S | S | * | * | | | trans | -109.1 | 110 | 171.2 | -54.7 | 0 | 0 | 0 | 0 | 107.4 | A42 | S40-A42 PolarHBondContact O-N 2.8Š|
| 41 | C | 50.4 | Low | 44.1 | Very low | 35 Ų | 35 | 100.5 Ų | 100.5 | 24% | 0.236 | 59% | 0.592 | C | S | . | * | | | trans | -88.5 | 98.8 | -172.5 | -0.5 | 0 | 0 | 0 | 0 | 106.5 | T33 C35 L43 | T33-C41 HydrophobicContact CG2-CB 3.94Å; T33-C41 WeakPolarHBondContact CG2-SG 3.1Å; C35-C41 WeakPolarHBondContact CB-SG 3.12Å; C35-C41 WeakPolarHBondContact SG-CB 3.12Å; C35-C41 CovalentContact SG-SG 2.07Å; C35-C41 PolarHBondContact SG-SG 3.35Å; C41-L43 PolarHBondContact O-N 3.14Å |
| 42 | A | 42.7 | Very low | 44.3 | Very low | 65 Ų | 65 | 99.4 Ų | 99.4 | 54% | 0.537 | 58% | 0.577 | S | S | . | * | | | trans | -69.4 | 100.5 | -176.2 | 0 | 0 | 0 | 0 | 0 | 110.4 | R13 S40 W44 | R13-A42 PolarHBondContact NE-O 2.07Å; R13-A42 VanDerWaalsContact NE-O 3.08Å; R13-A42 PolarHBondContact NH2-O 2.81Å; S40-A42 PolarHBondContact O-N 2.8Å; A42-W44 PolarHBondContact O-N 2.86Å |
| 43 | L | 43.5 | Very low | 44.7 | Very low | 87 Ų | 87 | 99.8 Ų | 99.8 | 46% | 0.455 | 58% | 0.576 | S | S | . | * | | | trans | -73.3 | 77.4 | 167.5 | -101.7 | 142.5 | 0 | 0 | 0 | 109.3 | R13 W28 C41 M45 | R13-L43 VanDerWaalsContact NH2-CA 3.28Å; R13-L43 VanDerWaalsContact NH1-CG 3.32Å; R13-L43 VanDerWaalsContact CZ-CA 3.49Å; R13-L43 VanDerWaalsContact NH2-C 3.34Å; W28-L43 HydrophobicContact CH2-CD2 3.53Å; W28-L43 HydrophobicContact CZ2-CD1 4.43Å; W28-L43 HydrophobicContact CZ2-CD2 3.97Å; W28-L43 HydrophobicContact CZ3-CD2 4.27Å; C41-L43 PolarHBondContact O-N 3.14Å; L43-M45 PolarHBondContact O-N 2.67Å |
| 44 | W | 36 | Very low | 44.3 | Very low | 219 Ų | 219 | 102.2 Ų | 102.2 | 83% | 0.83 | 59% | 0.588 | S | S | * | * | | | trans | -55.5 | 107.8 | 157 | -76.7 | 58.8 | 0 | 0 | 0 | 108.1 | R13 A42 | R13-W44 PolarHBondContact NH2-O 2.95Å; A42-W44 PolarHBondContact O-N 2.86Å |
| 45 | M | 34.9 | Very low | 44.5 | Very low | 248 Ų | 248 | 96.9 Ų | 96.9 | 100% | 1.222 | 57% | 0.565 | S | S | * | * | | | trans | -73.7 | 0 | 164.4 | -58.9 | -172.7 | -174 | 0 | 0 | 109 | L43 | L43-M45 PolarHBondContact O-N 2.67Š|