| 1 | M | 75.5 | Confident | 82.3 | Confident | 50 Ų | 50 | 81.4 Ų | 81.4 | 25% | 0.246 | 44% | 0.435 | C | S | . | . | | | | 0 | 138.5 | 0 | 178.2 | 68.1 | 72.6 | 0 | 0 | 108.1 | V3 Y11 W12 I14 L41 W43 | M1-V3 HydrophobicContact CG-CG2 4.1Å; M1-Y11 CarbonylContact O-C 3.48Å; M1-Y11 VanDerWaalsContact O-CA 3.24Å; M1-Y11 WeakPolarHBondContact O-CA 3.29Å; M1-W12 HydrophobicContact CB-CB 4.17Å; M1-W12 HydrophobicContact CB-CE3 4.49Å; M1-W12 WeakPolarHBondContact CB-O 3.42Å; M1-W12 HydrophobicContact CG-CE3 4.34Å; M1-W12 PolarHBondContact N-O 2.72Å; M1-W12 PolarHBondContact O-N 2.92Å; M1-I14 HydrophobicContact CB-CD1 4.39Å; M1-I14 HydrophobicContact CB-CG1 4.31Å; M1-I14 HydrophobicContact CE-CD1 4.17Å; M1-L41 WeakPolarHBondContact CE-O 3.39Å; M1-W43 HydrophobicContact CE-CB 3.99Å |
| 2 | R | 80.4 | Confident | 82.4 | Confident | 128 Ų | 128 | 83.5 Ų | 83.5 | 48% | 0.483 | 43% | 0.433 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -120.2 | 136.4 | 172.4 | 69.7 | -178.4 | -176.9 | 169.4 | 5.4 | 109.2 | Y10 Y11 | R2-Y10 CarbonylContact C-O 3.55Å; R2-Y10 WeakPolarHBondContact CA-O 3.35Å; R2-Y11 HydrophobicContact CB-CD1 3.79Å; R2-Y11 HydrophobicContact CB-CE1 3.82Å |
| 3 | V | 81.6 | Confident | 82.5 | Confident | 47 Ų | 47 | 83.7 Ų | 83.7 | 29% | 0.285 | 43% | 0.43 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -131.1 | 133.8 | -179.8 | -178.6 | 0 | 0 | 0 | 0 | 108.1 | M1 T9 Y10 | M1-V3 HydrophobicContact CG-CG2 4.1Å; V3-T9 CarbonylContact O-C 3.58Å; V3-T9 WeakPolarHBondContact O-CA 3.44Å; V3-Y10 HydrophobicContact CB-CD1 3.9Å; V3-Y10 HydrophobicContact CB-CD2 4.27Å; V3-Y10 HydrophobicContact CB-CE1 3.37Å; V3-Y10 HydrophobicContact CB-CE2 3.77Å; V3-Y10 HydrophobicContact CB-CG 4.33Å; V3-Y10 HydrophobicContact CG1-CD1 4.21Å; V3-Y10 HydrophobicContact CG1-CE1 3.37Å; V3-Y10 HydrophobicContact CG1-CE2 4.47Å; V3-Y10 WeakPolarHBondContact CG1-OH 3.2Å; V3-Y10 HydrophobicContact CG2-CE1 4.23Å; V3-Y10 HydrophobicContact CG2-CE2 3.82Å; V3-Y10 PolarHBondContact N-O 2.89Å; V3-Y10 PolarHBondContact O-N 2.82Å |
| 4 | Q | 84.8 | Confident | 82.5 | Confident | 139 Ų | 139 | 82.1 Ų | 82.1 | 65% | 0.65 | 42% | 0.422 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -111.5 | 125.9 | 176.8 | -98.7 | 162.6 | 38.6 | 0 | 0 | 109.6 | T9 | Q4-T9 HydrophobicContact CG-CG2 3.94Å; Q4-T9 WeakPolarHBondContact CG-OG1 3.14Å; Q4-T9 PolarHBondContact NE2-OG1 2.75Å |
| 5 | D | 84.3 | Confident | 82.5 | Confident | 100 Ų | 100 | 84.1 Ų | 84.1 | 54% | 0.535 | 44% | 0.443 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -125 | 177.7 | 175.7 | -165.1 | -95.4 | 0 | 0 | 0 | 110.4 | S7 G8 | D5-S7 PolarHBondContact O-N 2.91Å; D5-S7 VanDerWaalsContact O-N 3.11Å; D5-G8 PolarHBondContact N-O 3.4Å; D5-G8 PolarHBondContact O-N 3.14Å |
| 6 | T | 79.3 | Confident | 82.1 | Confident | 138 Ų | 138 | 84.8 Ų | 84.8 | 85% | 0.847 | 45% | 0.451 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -52.9 | -26.7 | 171.6 | 61.2 | 0 | 0 | 0 | 0 | 113.5 | | |
| 7 | S | 79.6 | Confident | 82.2 | Confident | 99 Ų | 99 | 82.5 Ų | 82.5 | 69% | 0.692 | 45% | 0.452 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -89.2 | -6.3 | 179.6 | -58.2 | 0 | 0 | 0 | 0 | 113.9 | D5 | D5-S7 PolarHBondContact O-N 2.91Å; D5-S7 VanDerWaalsContact O-N 3.11Å |
| 8 | G | 83.3 | Confident | 82 | Confident | 32 Ų | 32 | 81.8 Ų | 81.8 | 33% | 0.33 | 45% | 0.451 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | 122.9 | -166.7 | -179.4 | 0 | 0 | 0 | 0 | 0 | 114.1 | D5 | D5-G8 PolarHBondContact N-O 3.4Å; D5-G8 PolarHBondContact O-N 3.14Å |
| 9 | T | 84.9 | Confident | 82.1 | Confident | 39 Ų | 39 | 82.6 Ų | 82.6 | 24% | 0.239 | 46% | 0.459 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -95.9 | 129.9 | 178.8 | -51 | 0 | 0 | 0 | 0 | 110.1 | V3 Q4 Y11 | V3-T9 CarbonylContact O-C 3.58Å; V3-T9 WeakPolarHBondContact O-CA 3.44Å; Q4-T9 HydrophobicContact CG-CG2 3.94Å; Q4-T9 WeakPolarHBondContact CG-OG1 3.14Å; Q4-T9 PolarHBondContact NE2-OG1 2.75Å; T9-Y11 HydrophobicContact CG2-CE2 3.86Å |
| 10 | Y | 85 | Confident | 82.1 | Confident | 73 Ų | 73 | 82.1 Ų | 82.1 | 29% | 0.286 | 45% | 0.452 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -119.6 | 154.9 | 167.2 | 74.3 | -94.2 | 0 | 0 | 0 | 111.2 | R2 V3 W12 | R2-Y10 CarbonylContact C-O 3.55Å; R2-Y10 WeakPolarHBondContact CA-O 3.35Å; V3-Y10 HydrophobicContact CB-CD1 3.9Å; V3-Y10 HydrophobicContact CB-CD2 4.27Å; V3-Y10 HydrophobicContact CB-CE1 3.37Å; V3-Y10 HydrophobicContact CB-CE2 3.77Å; V3-Y10 HydrophobicContact CB-CG 4.33Å; V3-Y10 HydrophobicContact CG1-CD1 4.21Å; V3-Y10 HydrophobicContact CG1-CE1 3.37Å; V3-Y10 HydrophobicContact CG1-CE2 4.47Å; V3-Y10 WeakPolarHBondContact CG1-OH 3.2Å; V3-Y10 HydrophobicContact CG2-CE1 4.23Å; V3-Y10 HydrophobicContact CG2-CE2 3.82Å; V3-Y10 PolarHBondContact N-O 2.89Å; V3-Y10 PolarHBondContact O-N 2.82Å; Y10-W12 HydrophobicContact CE2-CB 4.32Å |
| 11 | Y | 86.8 | Confident | 82.2 | Confident | 50 Ų | 50 | 86.5 Ų | 86.5 | 20% | 0.196 | 46% | 0.462 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -116 | 131.6 | 179.3 | -56.4 | -101 | 0 | 0 | 0 | 108.5 | M1 R2 T9 T19 Q20 P23 P24 | M1-Y11 CarbonylContact O-C 3.48Å; M1-Y11 VanDerWaalsContact O-CA 3.24Å; M1-Y11 WeakPolarHBondContact O-CA 3.29Å; R2-Y11 HydrophobicContact CB-CD1 3.79Å; R2-Y11 HydrophobicContact CB-CE1 3.82Å; T9-Y11 HydrophobicContact CG2-CE2 3.86Å; Y11-T19 CarbonylContact O-C 3.56Å; Y11-T19 WeakPolarHBondContact O-CA 3.43Å; Y11-Q20 PolarHBondContact N-O 3.23Å; Y11-Q20 PolarHBondContact O-N 3.22Å; Y11-P23 HydrophobicContact CE1-CB 4.17Å; Y11-P23 VanDerWaalsContact CE2-CA 3.45Å; Y11-P23 HydrophobicContact CE2-CB 3.87Å; Y11-P23 HydrophobicContact CE2-CG 4.5Å; Y11-P24 VanDerWaalsContact CD1-CD 3.49Å; Y11-P24 HydrophobicContact CD1-CG 4.27Å |
| 12 | W | 83.6 | Confident | 82.5 | Confident | 107 Ų | 107 | 90.8 Ų | 90.8 | 41% | 0.405 | 48% | 0.482 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -114.5 | 129.5 | 178 | -178.6 | 40.1 | 0 | 0 | 0 | 110.1 | M1 Y10 G17 T19 | M1-W12 HydrophobicContact CB-CB 4.17Å; M1-W12 HydrophobicContact CB-CE3 4.49Å; M1-W12 WeakPolarHBondContact CB-O 3.42Å; M1-W12 HydrophobicContact CG-CE3 4.34Å; M1-W12 PolarHBondContact N-O 2.72Å; M1-W12 PolarHBondContact O-N 2.92Å; Y10-W12 HydrophobicContact CE2-CB 4.32Å; W12-G17 PolarHBondContact NE1-O 2.79Å; W12-T19 HydrophobicContact CB-CG2 4.42Å; W12-T19 HydrophobicContact CG-CG2 4.3Å |
| 13 | H | 83.3 | Confident | 82.3 | Confident | 86 Ų | 86 | 86.7 Ų | 86.7 | 40% | 0.398 | 47% | 0.472 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -96.4 | 97.6 | 177.2 | -169.8 | -120 | 0 | 0 | 0 | 109.5 | P15 T16 G17 T18 | H13-P15 VanDerWaalsContact C-CD 3.46Å; H13-T16 PolarHBondContact CE1-OG1 3.28Å; H13-T16 WeakPolarHBondContact ND1-CB 3.39Å; H13-T16 PolarHBondContact ND1-OG1 2.8Å; H13-T16 PolarHBondContact O-N 3.22Å; H13-G17 WeakPolarHBondContact O-CA 3.24Å; H13-G17 PolarHBondContact O-N 2.86Å; H13-T18 WeakPolarHBondContact CB-OG1 3.11Å; H13-T18 PolarHBondContact N-O 2.84Å |
| 14 | I | 83.1 | Confident | 81.5 | Confident | 62 Ų | 62 | 87.7 Ų | 87.7 | 32% | 0.318 | 48% | 0.479 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -54.6 | -44.3 | -173.9 | -55 | 177.2 | 0 | 0 | 0 | 112.9 | M1 T16 L41 | M1-I14 HydrophobicContact CB-CD1 4.39Å; M1-I14 HydrophobicContact CB-CG1 4.31Å; M1-I14 HydrophobicContact CE-CD1 4.17Å; I14-T16 VanDerWaalsContact C-N 3.28Å; I14-T16 PolarHBondContact O-N 2.84Å; I14-L41 HydrophobicContact CD1-CD1 4.31Å |
| 15 | P | 81.5 | Confident | 80.4 | Confident | 112 Ų | 112 | 85 Ų | 85 | 73% | 0.727 | 49% | 0.49 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -65.2 | -29.3 | -176.9 | -22.4 | 34.2 | 0 | 0 | 0 | 114.3 | H13 | H13-P15 VanDerWaalsContact C-CD 3.46Š|
| 16 | T | 76.6 | Confident | 79.1 | Confident | 95 Ų | 95 | 89.2 Ų | 89.2 | 58% | 0.583 | 50% | 0.498 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -110.3 | -11 | -174.1 | -43.3 | 0 | 0 | 0 | 0 | 112.1 | H13 I14 T18 | H13-T16 PolarHBondContact CE1-OG1 3.28Å; H13-T16 WeakPolarHBondContact ND1-CB 3.39Å; H13-T16 PolarHBondContact ND1-OG1 2.8Å; H13-T16 PolarHBondContact O-N 3.22Å; I14-T16 VanDerWaalsContact C-N 3.28Å; I14-T16 PolarHBondContact O-N 2.84Å; T16-T18 HydrophobicContact CG2-CG2 3.73Å; T16-T18 PolarHBondContact O-N 3.19Å |
| 17 | G | 83.6 | Confident | 77.6 | Confident | 45 Ų | 45 | 87 Ų | 87 | 46% | 0.464 | 49% | 0.494 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 69.4 | 6 | -174.1 | 0 | 0 | 0 | 0 | 0 | 114.2 | W12 H13 | W12-G17 PolarHBondContact NE1-O 2.79Å; H13-G17 WeakPolarHBondContact O-CA 3.24Å; H13-G17 PolarHBondContact O-N 2.86Å |
| 18 | T | 78.2 | Confident | 76.2 | Confident | 70 Ų | 70 | 86.4 Ų | 86.4 | 43% | 0.429 | 49% | 0.489 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -81 | 139.2 | -176.1 | 50.2 | 0 | 0 | 0 | 0 | 111.6 | H13 T16 | H13-T18 WeakPolarHBondContact CB-OG1 3.11Å; H13-T18 PolarHBondContact N-O 2.84Å; T16-T18 HydrophobicContact CG2-CG2 3.73Å; T16-T18 PolarHBondContact O-N 3.19Å |
| 19 | T | 84.3 | Confident | 74.6 | Confident | 98 Ų | 98 | 91.7 Ų | 91.7 | 60% | 0.601 | 52% | 0.518 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -109.5 | 141.2 | 175.6 | 54 | 0 | 0 | 0 | 0 | 110.7 | Y11 W12 | Y11-T19 CarbonylContact O-C 3.56Å; Y11-T19 WeakPolarHBondContact O-CA 3.43Å; W12-T19 HydrophobicContact CB-CG2 4.42Å; W12-T19 HydrophobicContact CG-CG2 4.3Å |
| 20 | Q | 82.3 | Confident | 72.9 | Confident | 71 Ų | 71 | 94.9 Ų | 94.9 | 33% | 0.332 | 54% | 0.542 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -137.7 | 141.9 | 178.3 | 63.4 | -170.5 | 85.1 | 0 | 0 | 110.1 | Y11 E22 | Y11-Q20 PolarHBondContact N-O 3.23Å; Y11-Q20 PolarHBondContact O-N 3.22Å; Q20-E22 WeakPolarHBondContact CG-O 3.37Å; Q20-E22 PolarHBondContact NE2-O 3Å |
| 21 | W | 83.5 | Confident | 71.1 | Confident | 175 Ų | 175 | 100 Ų | 100 | 66% | 0.663 | 57% | 0.568 | S | S | * | * | S | Bend | trans | -82.1 | -27.5 | 175.9 | -66.4 | 104.9 | 0 | 0 | 0 | 112 | | |
| 22 | E | 82.3 | Confident | 69.1 | Low | 140 Ų | 140 | 101.6 Ų | 101.6 | 65% | 0.654 | 60% | 0.6 | S | S | * | * | S | Bend | trans | -86.7 | 139.6 | 179.6 | -69.8 | -170.5 | 84.1 | 0 | 0 | 112.3 | Q20 | Q20-E22 WeakPolarHBondContact CG-O 3.37Å; Q20-E22 PolarHBondContact NE2-O 3Å |
| 23 | P | 76.2 | Confident | 67.1 | Low | 42 Ų | 42 | 101.7 Ų | 101.7 | 27% | 0.273 | 62% | 0.617 | S | S | . | * | P | Polyproline II helix | trans | -59.3 | 125.7 | 175.4 | 18.5 | -27 | 0 | 0 | 0 | 111 | Y11 G25 R26 | Y11-P23 HydrophobicContact CE1-CB 4.17Å; Y11-P23 VanDerWaalsContact CE2-CA 3.45Å; Y11-P23 HydrophobicContact CE2-CB 3.87Å; Y11-P23 HydrophobicContact CE2-CG 4.5Å; P23-G25 PolarHBondContact O-N 2.89Å; P23-R26 HydrophobicContact CG-CB 3.9Å; P23-R26 PolarHBondContact O-N 3.23Å |
| 24 | P | 65.2 | Low | 65.1 | Low | 68 Ų | 68 | 102.8 Ų | 102.8 | 44% | 0.442 | 64% | 0.635 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -59.8 | 125.3 | 169.3 | 25.7 | -30.2 | 0 | 0 | 0 | 107.9 | Y11 | Y11-P24 VanDerWaalsContact CD1-CD 3.49Å; Y11-P24 HydrophobicContact CD1-CG 4.27Å |
| 25 | G | 62.1 | Low | 63.6 | Low | 84 Ų | 84 | 106 Ų | 106 | 87% | 0.866 | 66% | 0.659 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 107.2 | -2.5 | -175.3 | 0 | 0 | 0 | 0 | 0 | 115.6 | P23 | P23-G25 PolarHBondContact O-N 2.89Š|
| 26 | R | 56.1 | Low | 61.8 | Low | 188 Ų | 188 | 109.3 Ų | 109.3 | 71% | 0.709 | 67% | 0.665 | S | S | * | * | | | trans | -100 | 31.4 | 171.2 | -153.3 | -179 | -172.9 | -169 | 1.9 | 113.2 | P23 S28 | P23-R26 HydrophobicContact CG-CB 3.9Å; P23-R26 PolarHBondContact O-N 3.23Å; R26-S28 VanDerWaalsContact C-N 3.3Å; R26-S28 PolarHBondContact O-N 3Å |
| 27 | A | 49 | Very low | 60.5 | Low | 92 Ų | 92 | 113 Ų | 113 | 76% | 0.76 | 68% | 0.676 | S | S | * | * | S | Bend | trans | -71.4 | 93.8 | 161.2 | 0 | 0 | 0 | 0 | 0 | 107.6 | | |
| 28 | S | 48.6 | Very low | 59.1 | Low | 86 Ų | 86 | 118.3 Ų | 118.3 | 60% | 0.601 | 69% | 0.688 | S | S | * | * | | | trans | 68.6 | 128.1 | 174.3 | -55.2 | 0 | 0 | 0 | 0 | 116.4 | R26 S30 | R26-S28 VanDerWaalsContact C-N 3.3Å; R26-S28 PolarHBondContact O-N 3Å; S28-S30 PolarHBondContact O-N 2.82Å |
| 29 | P | 50 | Low | 58 | Low | 142 Ų | 142 | 120 Ų | 120 | 92% | 0.922 | 70% | 0.703 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -70.1 | 14.9 | 175 | 30.6 | -35.8 | 0 | 0 | 0 | 114.5 | | |
| 30 | S | 49.5 | Very low | 56.7 | Low | 107 Ų | 107 | 120.8 Ų | 120.8 | 75% | 0.748 | 70% | 0.7 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -100.9 | -6.7 | -172.8 | -87.1 | 0 | 0 | 0 | 0 | 115.9 | S28 | S28-S30 PolarHBondContact O-N 2.82Š|
| 31 | Q | 47.5 | Very low | 55.7 | Low | 179 Ų | 179 | 122.9 Ų | 122.9 | 84% | 0.836 | 71% | 0.713 | S | S | * | * | S | Bend | trans | -116.2 | 101.9 | 175.4 | -63.2 | -143.6 | -65.5 | 0 | 0 | 110.3 | S33 | Q31-S33 PolarHBondContact O-N 2.86Š|
| 32 | G | 44 | Very low | 54.5 | Low | 84 Ų | 84 | 118.5 Ų | 118.5 | 87% | 0.866 | 71% | 0.705 | S | S | * | * | | | trans | -60 | 94.9 | -179.2 | 0 | 0 | 0 | 0 | 0 | 112.6 | | |
| 33 | S | 41.9 | Very low | 52.7 | Low | 109 Ų | 109 | 121.1 Ų | 121.1 | 76% | 0.762 | 71% | 0.709 | S | S | * | * | | | trans | -130.3 | 103.4 | 156 | -70.7 | 0 | 0 | 0 | 0 | 106.4 | Q31 | Q31-S33 PolarHBondContact O-N 2.86Š|
| 34 | S | 42.1 | Very low | 51.9 | Low | 110 Ų | 110 | 122.6 Ų | 122.6 | 77% | 0.769 | 72% | 0.718 | S | S | * | * | | | trans | -44.1 | 130.3 | 162.9 | -52.2 | 0 | 0 | 0 | 0 | 107.8 | Q36 | S34-Q36 VanDerWaalsContact C-N 3.27Å; S34-Q36 PolarHBondContact O-N 2.66Å |
| 35 | P | 51.4 | Low | 51.6 | Low | 128 Ų | 128 | 121.7 Ų | 121.7 | 83% | 0.831 | 72% | 0.721 | S | S | * | * | | | trans | -64.7 | 97 | 178.1 | 25.8 | -31.4 | 0 | 0 | 0 | 106.8 | E37 | P35-E37 VanDerWaalsContact C-N 3.27Å; P35-E37 PolarHBondContact O-N 3.27Å |
| 36 | Q | 43.7 | Very low | 51.1 | Low | 182 Ų | 182 | 125.6 Ų | 125.6 | 85% | 0.85 | 71% | 0.714 | S | S | * | * | | | trans | -64.2 | 103.3 | 165.5 | -178.3 | 176.2 | -92 | 0 | 0 | 104.2 | S34 E38 | S34-Q36 VanDerWaalsContact C-N 3.27Å; S34-Q36 PolarHBondContact O-N 2.66Å; Q36-E38 VanDerWaalsContact C-N 3.28Å; Q36-E38 PolarHBondContact O-N 3.21Å |
| 37 | E | 49.4 | Very low | 51 | Low | 173 Ų | 173 | 119.7 Ų | 119.7 | 81% | 0.808 | 71% | 0.706 | S | S | * | * | | | trans | -25.6 | 86.3 | 173.9 | -169.2 | 175.4 | 86.7 | 0 | 0 | 111.4 | P35 S39 | P35-E37 VanDerWaalsContact C-N 3.27Å; P35-E37 PolarHBondContact O-N 3.27Å; E37-S39 PolarHBondContact O-N 3.23Å |
| 38 | E | 52.9 | Low | 51.1 | Low | 156 Ų | 156 | 123.1 Ų | 123.1 | 73% | 0.729 | 71% | 0.706 | S | S | * | * | | | trans | -68.3 | 122.5 | 172.8 | 58.9 | -173.8 | 87.2 | 0 | 0 | 105.8 | Q36 Q40 | Q36-E38 VanDerWaalsContact C-N 3.28Å; Q36-E38 PolarHBondContact O-N 3.21Å; E38-Q40 PolarHBondContact O-N 3.32Å |
| 39 | S | 54.9 | Low | 51 | Low | 107 Ų | 107 | 126.8 Ų | 126.8 | 75% | 0.748 | 71% | 0.713 | S | S | * | * | | | trans | -47.9 | 110.6 | -172.1 | -52.7 | 0 | 0 | 0 | 0 | 108.9 | E37 L41 | E37-S39 PolarHBondContact O-N 3.23Å; S39-L41 VanDerWaalsContact C-N 3.35Å; S39-L41 PolarHBondContact O-N 2.97Å |
| 40 | Q | 58.7 | Low | 51.2 | Low | 114 Ų | 114 | 128.4 Ų | 128.4 | 53% | 0.533 | 71% | 0.709 | S | S | . | * | | | trans | -58.3 | 102.6 | -179.8 | -69.2 | -170 | 67.5 | 0 | 0 | 107.7 | E38 T42 | E38-Q40 PolarHBondContact O-N 3.32Å; Q40-T42 VanDerWaalsContact C-N 3.25Å; Q40-T42 PolarHBondContact O-N 2.88Å |
| 41 | L | 59.5 | Low | 51.3 | Low | 115 Ų | 115 | 127.3 Ų | 127.3 | 60% | 0.602 | 71% | 0.714 | S | S | * | * | | | trans | -62.9 | 96 | 170.7 | -62.5 | 172.5 | 0 | 0 | 0 | 105.7 | M1 I14 S39 | M1-L41 WeakPolarHBondContact CE-O 3.39Å; I14-L41 HydrophobicContact CD1-CD1 4.31Å; S39-L41 VanDerWaalsContact C-N 3.35Å; S39-L41 PolarHBondContact O-N 2.97Å |
| 42 | T | 59.1 | Low | 51.3 | Low | 82 Ų | 82 | 125.8 Ų | 125.8 | 50% | 0.503 | 71% | 0.705 | S | S | . | * | | | trans | -72 | 134.6 | 174.6 | 47 | 0 | 0 | 0 | 0 | 107.6 | Q40 T44 G45 | Q40-T42 VanDerWaalsContact C-N 3.25Å; Q40-T42 PolarHBondContact O-N 2.88Å; T42-T44 VanDerWaalsContact CB-OG1 3.29Å; T42-T44 WeakPolarHBondContact CB-OG1 3.19Å; T42-T44 PolarHBondContact O-N 3.14Å; T42-T44 PolarHBondContact OG1-OG1 2.79Å; T42-T44 VanDerWaalsContact OG1-OG1 3.14Å; T42-G45 PolarHBondContact O-N 3.4Å |
| 43 | W | 45.3 | Very low | 51.6 | Low | 195 Ų | 195 | 129 Ų | 129 | 74% | 0.739 | 70% | 0.698 | S | S | * | * | G | 310 helix | trans | -57.2 | -19.5 | 178.7 | 86.4 | -85.2 | 0 | 0 | 0 | 112.6 | M1 G45 | M1-W43 HydrophobicContact CE-CB 3.99Å; W43-G45 PolarHBondContact O-N 2.83Å |
| 44 | T | 58 | Low | 52.2 | Low | 73 Ų | 73 | 133.4 Ų | 133.4 | 45% | 0.448 | 71% | 0.706 | S | S | . | * | G | 310 helix | trans | -69.2 | -9.8 | 172.9 | 54.7 | 0 | 0 | 0 | 0 | 114.7 | T42 F46 A47 | T42-T44 VanDerWaalsContact CB-OG1 3.29Å; T42-T44 WeakPolarHBondContact CB-OG1 3.19Å; T42-T44 PolarHBondContact O-N 3.14Å; T42-T44 PolarHBondContact OG1-OG1 2.79Å; T42-T44 VanDerWaalsContact OG1-OG1 3.14Å; T44-F46 VanDerWaalsContact C-N 3.28Å; T44-F46 PolarHBondContact O-N 2.81Å; T44-A47 PolarHBondContact O-N 2.89Å |
| 45 | G | 60.1 | Low | 52.9 | Low | 49 Ų | 49 | 130.3 Ų | 130.3 | 51% | 0.505 | 69% | 0.691 | S | S | . | * | G | 310 helix | trans | -67 | -26 | 177.2 | 0 | 0 | 0 | 0 | 0 | 113.9 | T42 W43 | T42-G45 PolarHBondContact O-N 3.4Å; W43-G45 PolarHBondContact O-N 2.83Å |
| 46 | F | 50.7 | Low | 53.1 | Low | 166 Ų | 166 | 130.9 Ų | 130.9 | 73% | 0.728 | 68% | 0.683 | S | S | * | * | G | 310 helix | trans | -83.4 | -15.9 | 175.6 | -60.7 | -78.1 | 0 | 0 | 0 | 113.3 | T44 | T44-F46 VanDerWaalsContact C-N 3.28Å; T44-F46 PolarHBondContact O-N 2.81Å |
| 47 | A | 54.8 | Low | 53.8 | Low | 65 Ų | 65 | 129.1 Ų | 129.1 | 54% | 0.537 | 67% | 0.673 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -91.1 | -9.2 | 180 | 0 | 0 | 0 | 0 | 0 | 113.1 | T44 | T44-A47 PolarHBondContact O-N 2.89Š|
| 48 | H | 50.2 | Low | 54.6 | Low | 164 Ų | 164 | 131.6 Ų | 131.6 | 76% | 0.759 | 68% | 0.675 | S | S | * | * | S | Bend | trans | -107.9 | 39 | -176.8 | -155.4 | 98.5 | 0 | 0 | 0 | 112.7 | | |
| 49 | Q | 46.9 | Very low | 54.7 | Low | 162 Ų | 162 | 132 Ų | 132 | 76% | 0.757 | 67% | 0.674 | S | S | * | * | S | Bend | trans | -134.6 | 104.8 | 163.9 | -83.4 | -67.6 | -23.7 | 0 | 0 | 108.2 | | |
| 50 | E | 54.7 | Low | 54.5 | Low | 177 Ų | 177 | 134.5 Ų | 134.5 | 83% | 0.827 | 68% | 0.679 | S | S | * | * | S | Bend | trans | 59.1 | 96.4 | 154.5 | -154.9 | 66.2 | -126.6 | 0 | 0 | 117.4 | | |
| 51 | G | 51.8 | Low | 53.8 | Low | 83 Ų | 83 | 137.1 Ų | 137.1 | 86% | 0.856 | 69% | 0.692 | S | S | * | * | | | trans | 61.4 | 59.6 | 143.1 | 0 | 0 | 0 | 0 | 0 | 118.2 | | |
| 52 | F | 46.7 | Very low | 53.6 | Low | 148 Ų | 148 | 137 Ų | 137 | 65% | 0.649 | 70% | 0.698 | S | S | * | * | | | trans | -119.5 | 130.4 | 162.5 | 104.2 | -92.4 | 0 | 0 | 0 | 110.2 | E54 | F52-E54 PolarHBondContact O-N 2.72Š|
| 53 | E | 50.2 | Low | 53.4 | Low | 152 Ų | 152 | 138.5 Ų | 138.5 | 71% | 0.71 | 71% | 0.712 | S | S | * | * | | | trans | -58 | 121.8 | -173.6 | -66.8 | -177.4 | 100.5 | 0 | 0 | 111 | G55 | E53-G55 PolarHBondContact O-N 2.67Š|
| 54 | E | 55.6 | Low | 53.7 | Low | 200 Ų | 200 | 138 Ų | 138 | 94% | 0.935 | 72% | 0.718 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -65 | 111.3 | 178.3 | -179.9 | 174.7 | -150.7 | 0 | 0 | 109.7 | F52 | F52-E54 PolarHBondContact O-N 2.72Š|
| 55 | G | 56.6 | Low | 53.4 | Low | 45 Ų | 45 | 143.2 Ų | 143.2 | 46% | 0.464 | 74% | 0.737 | S | S | . | * | T | Hydrogen-bonded Turn | trans | 113.4 | 20.1 | 155.3 | 0 | 0 | 0 | 0 | 0 | 118.7 | E53 | E53-G55 PolarHBondContact O-N 2.67Š|
| 56 | E | 54.9 | Low | 52.6 | Low | 140 Ų | 140 | 145.3 Ų | 145.3 | 65% | 0.654 | 75% | 0.749 | S | S | * | * | S | Bend | trans | -109.4 | -25.8 | 176.4 | -51.1 | -174.6 | 136 | 0 | 0 | 113.6 | W58 K59 | E56-W58 VanDerWaalsContact C-N 3.27Å; E56-W58 PolarHBondContact O-N 2.84Å; E56-K59 PolarHBondContact O-N 3.24Å |
| 57 | F | 57.8 | Low | 52.4 | Low | 146 Ų | 146 | 141.9 Ų | 141.9 | 64% | 0.64 | 74% | 0.743 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -66.6 | -25 | -169.9 | -175.6 | -122.9 | 0 | 0 | 0 | 114.7 | | |
| 58 | W | 66.9 | Low | 52.2 | Low | 225 Ų | 225 | 147.2 Ų | 147.2 | 85% | 0.852 | 76% | 0.759 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -118.7 | 9.9 | -179.1 | -49.9 | 112.1 | 0 | 0 | 0 | 113.4 | E56 | E56-W58 VanDerWaalsContact C-N 3.27Å; E56-W58 PolarHBondContact O-N 2.84Å |
| 59 | K | 55.5 | Low | 52.1 | Low | 165 Ų | 165 | 148.2 Ų | 148.2 | 72% | 0.717 | 76% | 0.764 | S | S | * | * | | | trans | -114.8 | 63.2 | -178.5 | -142.3 | 172.9 | 76.1 | -138.7 | 0 | 110 | E56 | E56-K59 PolarHBondContact O-N 3.24Š|
| 60 | D | 49.6 | Very low | 52.3 | Low | 159 Ų | 159 | 148 Ų | 148 | 85% | 0.85 | 77% | 0.768 | S | S | * | * | | | trans | -83.6 | 111 | 152.5 | -161.5 | -106.1 | 0 | 0 | 0 | 106.5 | | |
| 61 | E | 44.6 | Very low | 51.6 | Low | 169 Ų | 169 | 142.5 Ų | 142.5 | 79% | 0.79 | 76% | 0.758 | S | S | * | * | | | trans | -79.3 | 135 | 179.7 | -174.6 | 173 | 75.6 | 0 | 0 | 110 | S63 | E61-S63 PolarHBondContact O-N 2.99Š|
| 62 | P | 56.3 | Low | 51.6 | Low | 113 Ų | 113 | 146.4 Ų | 146.4 | 73% | 0.734 | 76% | 0.759 | S | S | * | * | | | trans | -79.1 | 99.7 | -177.3 | 31.7 | -35.4 | 0 | 0 | 0 | 112.2 | | |
| 63 | S | 53.7 | Low | 51.9 | Low | 113 Ų | 113 | 147.8 Ų | 147.8 | 79% | 0.79 | 76% | 0.764 | S | S | * | * | | | trans | -178.6 | 100 | 157 | -96.5 | 0 | 0 | 0 | 0 | 111.2 | E61 | E61-S63 PolarHBondContact O-N 2.99Š|
| 64 | E | 52.4 | Low | 51.4 | Low | 185 Ų | 185 | 144.9 Ų | 144.9 | 86% | 0.864 | 75% | 0.754 | S | S | * | * | | | | -167.1 | 119.7 | 125.4 | -151.8 | 139.9 | 74.1 | 0 | 0 | 109.4 | | |
| 65 | E | 51.1 | Low | 51.3 | Low | 182 Ų | 182 | 141.5 Ų | 141.5 | 85% | 0.85 | 75% | 0.749 | S | S | * | * | | | trans | 53.1 | 92.4 | 146.3 | -161.9 | 176.5 | 90.7 | 0 | 0 | 119.5 | | |
| 66 | A | 43.3 | Very low | 51.2 | Low | 92 Ų | 92 | 146.7 Ų | 146.7 | 76% | 0.76 | 76% | 0.761 | S | S | * | * | | | | -146.2 | 111.9 | 128.5 | 0 | 0 | 0 | 0 | 0 | 108.5 | M68 | A66-M68 PolarHBondContact O-N 2.82Å; A66-M68 VanDerWaalsContact O-N 3.1Å |
| 67 | P | 46.7 | Very low | 51.2 | Low | 94 Ų | 94 | 148.4 Ų | 148.4 | 61% | 0.61 | 77% | 0.769 | S | S | * | * | | | trans | -58.1 | 121.5 | 165.9 | 25.6 | -30.2 | 0 | 0 | 0 | 106.7 | E69 | P67-E69 VanDerWaalsContact C-N 3.29Å; P67-E69 PolarHBondContact O-N 2.78Å |
| 68 | M | 51.1 | Low | 50.8 | Low | 178 Ų | 178 | 146 Ų | 146 | 88% | 0.877 | 78% | 0.776 | S | S | * | * | | | trans | -2.4 | 79.2 | 145 | 53.3 | -176 | -164.4 | 0 | 0 | 114.5 | A66 L70 | A66-M68 PolarHBondContact O-N 2.82Å; A66-M68 VanDerWaalsContact O-N 3.1Å; M68-L70 PolarHBondContact O-N 2.83Å |
| 69 | E | 48.7 | Very low | 50.1 | Low | 184 Ų | 184 | 141.2 Ų | 141.2 | 86% | 0.86 | 77% | 0.772 | S | S | * | * | | | trans | -75.4 | 90.7 | 159.3 | -74.1 | -84.2 | 86.4 | 0 | 0 | 103.9 | P67 G71 | P67-E69 VanDerWaalsContact C-N 3.29Å; P67-E69 PolarHBondContact O-N 2.78Å; E69-G71 PolarHBondContact O-N 2.77Å |
| 70 | L | 49.7 | Very low | 50 | Low | 159 Ų | 159 | 139.4 Ų | 139.4 | 83% | 0.832 | 77% | 0.77 | S | S | * | * | | | trans | -56.8 | 68.1 | 164.5 | -172.4 | 78.1 | 0 | 0 | 0 | 108.4 | M68 L72 | M68-L70 PolarHBondContact O-N 2.83Å; L70-L72 PolarHBondContact O-N 2.84Å |
| 71 | G | 39.6 | Very low | 50.3 | Low | 61 Ų | 61 | 136.8 Ų | 136.8 | 63% | 0.629 | 76% | 0.764 | S | S | * | * | | | trans | -77.4 | 74.5 | 169.8 | 0 | 0 | 0 | 0 | 0 | 108 | E69 K73 | E69-G71 PolarHBondContact O-N 2.77Å; G71-K73 PolarHBondContact O-N 3.32Å |
| 72 | L | 52.5 | Low | 50.7 | Low | 165 Ų | 165 | 136.6 Ų | 136.6 | 86% | 0.864 | 76% | 0.761 | S | S | * | * | | | trans | -55.9 | 81.9 | 162.2 | -154.7 | 97.2 | 0 | 0 | 0 | 108 | L70 | L70-L72 PolarHBondContact O-N 2.84Š|
| 73 | K | 52.7 | Low | 50.4 | Low | 177 Ų | 177 | 136.1 Ų | 136.1 | 77% | 0.77 | 76% | 0.758 | S | S | * | * | | | trans | -124.5 | 84.8 | 168.7 | 50.9 | 136.7 | 80.2 | -85.6 | 0 | 108 | G71 | G71-K73 PolarHBondContact O-N 3.32Š|
| 74 | D | 40 | Very low | 50.4 | Low | 91 Ų | 91 | 135.3 Ų | 135.3 | 49% | 0.487 | 76% | 0.758 | S | S | . | * | | | trans | 59.2 | 107.6 | 146 | -163.7 | -92.3 | 0 | 0 | 0 | 117.9 | E76 | D74-E76 VanDerWaalsContact C-N 3.31Å; D74-E76 VanDerWaalsContact CG-CG 3.4Å; D74-E76 PolarHBondContact O-N 3.18Å; D74-E76 WeakPolarHBondContact OD1-CG 3.44Å; D74-E76 PolarHBondContact OD1-N 2.9Å; D74-E76 VanDerWaalsContact OD2-CG 3.23Å; D74-E76 WeakPolarHBondContact OD2-CG 3.34Å |
| 75 | P | 53.6 | Low | 50.3 | Low | 128 Ų | 128 | 134.2 Ų | 134.2 | 83% | 0.831 | 75% | 0.753 | S | S | * | * | S | Bend | trans | -88.4 | 50 | 170.7 | 38.3 | -35.5 | 0 | 0 | 0 | 112.2 | | |
| 76 | E | 55 | Low | 50.5 | Low | 154 Ų | 154 | 130.5 Ų | 130.5 | 72% | 0.72 | 75% | 0.747 | S | S | * | * | S | Bend | trans | -137.9 | -7.4 | 179.5 | 29.1 | -155.5 | 91.8 | 0 | 0 | 117.3 | D74 | D74-E76 VanDerWaalsContact C-N 3.31Å; D74-E76 VanDerWaalsContact CG-CG 3.4Å; D74-E76 PolarHBondContact O-N 3.18Å; D74-E76 WeakPolarHBondContact OD1-CG 3.44Å; D74-E76 PolarHBondContact OD1-N 2.9Å; D74-E76 VanDerWaalsContact OD2-CG 3.23Å; D74-E76 WeakPolarHBondContact OD2-CG 3.34Å |
| 77 | E | 53.9 | Low | 50.7 | Low | 176 Ų | 176 | 133.1 Ų | 133.1 | 82% | 0.822 | 75% | 0.747 | S | S | * | * | | | trans | -132.4 | 26.9 | -173.3 | -50.3 | -160.9 | 109.8 | 0 | 0 | 116.7 | T79 | E77-T79 VanDerWaalsContact C-N 3.32Š|
| 78 | A | 49.1 | Very low | 50.5 | Low | 96 Ų | 96 | 133 Ų | 133 | 79% | 0.793 | 75% | 0.748 | S | S | * | * | | | trans | -97.8 | 43.4 | 162.7 | 0 | 0 | 0 | 0 | 0 | 111.6 | L80 | A78-L80 PolarHBondContact O-N 2.98Š|
| 79 | T | 53.3 | Low | 50.3 | Low | 125 Ų | 125 | 129.9 Ų | 129.9 | 77% | 0.767 | 74% | 0.742 | S | S | * | * | | | trans | -66.9 | 89.2 | 150 | -85.6 | 0 | 0 | 0 | 0 | 105.8 | E77 S81 | E77-T79 VanDerWaalsContact C-N 3.32Å; T79-S81 PolarHBondContact O-N 2.91Å |
| 80 | L | 54 | Low | 50 | Low | 126 Ų | 126 | 129.1 Ų | 129.1 | 66% | 0.66 | 74% | 0.738 | S | S | * | * | | | trans | -57.3 | 98.6 | 155.5 | -69 | 178.6 | 0 | 0 | 0 | 105 | A78 F82 | A78-L80 PolarHBondContact O-N 2.98Å; L80-F82 HydrophobicContact CB-CD2 4.38Å; L80-F82 HydrophobicContact CB-CE2 4.06Å; L80-F82 HydrophobicContact CB-CZ 4.28Å; L80-F82 HydrophobicContact CD1-CZ 4.36Å; L80-F82 WeakPolarHBondContact O-CD2 3.18Å; L80-F82 PolarHBondContact O-N 3.24Å |
| 81 | S | 54.8 | Low | 49.7 | Very low | 105 Ų | 105 | 127 Ų | 127 | 73% | 0.734 | 73% | 0.734 | S | S | * | * | | | trans | -64.2 | 88.4 | 163.3 | -171.8 | 0 | 0 | 0 | 0 | 105.1 | T79 P83 | T79-S81 PolarHBondContact O-N 2.91Å; S81-P83 WeakPolarHBondContact O-CD 2.98Å; S81-P83 VanDerWaalsContact O-N 3.13Å |
| 82 | F | 52.6 | Low | 49.6 | Very low | 164 Ų | 164 | 130.1 Ų | 130.1 | 72% | 0.719 | 74% | 0.74 | S | S | * | * | | | trans | -56.1 | 118 | 166.1 | -67.3 | -85.4 | 0 | 0 | 0 | 104.7 | L80 A84 | L80-F82 HydrophobicContact CB-CD2 4.38Å; L80-F82 HydrophobicContact CB-CE2 4.06Å; L80-F82 HydrophobicContact CB-CZ 4.28Å; L80-F82 HydrophobicContact CD1-CZ 4.36Å; L80-F82 WeakPolarHBondContact O-CD2 3.18Å; L80-F82 PolarHBondContact O-N 3.24Å; F82-A84 VanDerWaalsContact C-N 3.27Å; F82-A84 PolarHBondContact O-N 3.11Å |
| 83 | P | 50.8 | Low | 49.1 | Very low | 104 Ų | 104 | 127.8 Ų | 127.8 | 68% | 0.675 | 74% | 0.735 | S | S | * | * | | | trans | -57.5 | 111.4 | 157.6 | 25.6 | -29.2 | 0 | 0 | 0 | 103.7 | S81 Q85 | S81-P83 WeakPolarHBondContact O-CD 2.98Å; S81-P83 VanDerWaalsContact O-N 3.13Å; P83-Q85 PolarHBondContact O-N 3.1Å |
| 84 | A | 52.8 | Low | 48.8 | Very low | 95 Ų | 95 | 128.1 Ų | 128.1 | 79% | 0.785 | 74% | 0.74 | S | S | * | * | | | trans | -60.9 | 85.2 | 164.5 | 0 | 0 | 0 | 0 | 0 | 104.6 | F82 S86 | F82-A84 VanDerWaalsContact C-N 3.27Å; F82-A84 PolarHBondContact O-N 3.11Å; A84-S86 PolarHBondContact O-N 2.68Å |
| 85 | Q | 51 | Low | 49.3 | Very low | 162 Ų | 162 | 132.3 Ų | 132.3 | 76% | 0.757 | 76% | 0.756 | S | S | * | * | | | trans | -56.8 | 105.5 | 162.5 | -55.1 | -171 | 95.3 | 0 | 0 | 101.9 | P83 L87 | P83-Q85 PolarHBondContact O-N 3.1Å; Q85-L87 PolarHBondContact O-N 2.73Å |
| 86 | S | 54.3 | Low | 48.9 | Very low | 104 Ų | 104 | 132.3 Ų | 132.3 | 73% | 0.727 | 75% | 0.745 | S | S | * | * | | | trans | -65.8 | 70.6 | 179.5 | -179.1 | 0 | 0 | 0 | 0 | 107.9 | A84 S88 | A84-S86 PolarHBondContact O-N 2.68Å; S86-S88 PolarHBondContact O-N 2.76Å |
| 87 | L | 49.4 | Very low | 48.6 | Very low | 147 Ų | 147 | 134.9 Ų | 134.9 | 77% | 0.77 | 76% | 0.757 | S | S | * | * | | | trans | -84.2 | 75.4 | 155.7 | -61.7 | 178.8 | 0 | 0 | 0 | 103.8 | Q85 P89 | Q85-L87 PolarHBondContact O-N 2.73Å; L87-P89 WeakPolarHBondContact O-CD 3.03Å; L87-P89 VanDerWaalsContact O-N 3.12Å |
| 88 | S | 42.2 | Very low | 48.3 | Very low | 91 Ų | 91 | 133.4 Ų | 133.4 | 64% | 0.636 | 75% | 0.748 | S | S | * | * | | | trans | -49 | 117.7 | 149.5 | -70.7 | 0 | 0 | 0 | 0 | 105.3 | S86 E90 | S86-S88 PolarHBondContact O-N 2.76Å; S88-E90 VanDerWaalsContact C-N 3.28Å; S88-E90 PolarHBondContact O-N 3.32Å |
| 89 | P | 47.2 | Very low | 48.2 | Very low | 113 Ų | 113 | 136.8 Ų | 136.8 | 73% | 0.734 | 75% | 0.752 | S | S | * | * | | | trans | -58.5 | 112.4 | 148.9 | 27.8 | -28.9 | 0 | 0 | 0 | 103.3 | L87 P91 | L87-P89 WeakPolarHBondContact O-CD 3.03Å; L87-P89 VanDerWaalsContact O-N 3.12Å; P89-P91 WeakPolarHBondContact O-CD 3.23Å |
| 90 | E | 41.4 | Very low | 47.8 | Very low | 168 Ų | 168 | 136.3 Ų | 136.3 | 79% | 0.785 | 75% | 0.753 | S | S | * | * | | | trans | -46.3 | 117.3 | 160.9 | -175.4 | 161.1 | 76.6 | 0 | 0 | 105.7 | S88 V92 | S88-E90 VanDerWaalsContact C-N 3.28Å; S88-E90 PolarHBondContact O-N 3.32Å; E90-V92 VanDerWaalsContact C-N 3.25Å; E90-V92 PolarHBondContact O-N 2.99Å |
| 91 | P | 44 | Very low | 47.5 | Very low | 116 Ų | 116 | 139.6 Ų | 139.6 | 75% | 0.753 | 77% | 0.766 | S | S | * | * | | | trans | -65.1 | 100.1 | 173 | 26.2 | -30.6 | 0 | 0 | 0 | 105.4 | P89 | P89-P91 WeakPolarHBondContact O-CD 3.23Š|
| 92 | V | 37.5 | Very low | 47.5 | Very low | 125 Ų | 125 | 146.6 Ų | 146.6 | 76% | 0.758 | 78% | 0.776 | S | S | * | * | | | trans | -49.5 | 136.6 | 166.1 | -73.4 | 0 | 0 | 0 | 0 | 108.2 | E90 | E90-V92 VanDerWaalsContact C-N 3.25Å; E90-V92 PolarHBondContact O-N 2.99Å |
| 93 | P | 41.5 | Very low | 47.4 | Very low | 117 Ų | 117 | 146 Ų | 146 | 76% | 0.76 | 78% | 0.78 | S | S | * | * | | | trans | -65.3 | 129.6 | -149.5 | 22.6 | -34.5 | 0 | 0 | 0 | 115 | | |
| 94 | Q | 46.9 | Very low | 47.3 | Very low | 184 Ų | 184 | 145.9 Ų | 145.9 | 86% | 0.86 | 79% | 0.788 | S | S | * | * | | | | 31.2 | 97.8 | 129.6 | -167.6 | -172 | -92.9 | 0 | 0 | 118.7 | | |
| 95 | E | 49 | Very low | 46.9 | Very low | 178 Ų | 178 | 152.1 Ų | 152.1 | 83% | 0.832 | 81% | 0.808 | S | S | * | * | | | trans | 179.6 | 109.2 | 135.1 | 50.9 | -168.3 | 108.2 | 0 | 0 | 105.5 | | |
| 96 | E | 46.4 | Very low | 46.7 | Very low | 128 Ų | 128 | 151.6 Ų | 151.6 | 60% | 0.598 | 81% | 0.811 | S | S | * | * | | | | -153.9 | 102.9 | 50.6 | -73 | -173.6 | 73.5 | 0 | 0 | 109.7 | K98 | E96-K98 HydrophobicContact CB-CB 4.1Å; E96-K98 PolarHBondContact O-N 2.94Å; E96-K98 IonicContact OE1-NZ 2.72Å; E96-K98 PolarHBondContact OE1-NZ 2.96Å |
| 97 | E | 48.7 | Very low | 46.3 | Very low | 208 Ų | 208 | 154.1 Ų | 154.1 | 97% | 0.972 | 82% | 0.815 | S | S | * | * | | | trans | -60.5 | 75.6 | 135.8 | -101.6 | -169.9 | 80.4 | 0 | 0 | 108.2 | | |
| 98 | K | 48.2 | Very low | 46.2 | Very low | 145 Ų | 145 | 154.5 Ų | 154.5 | 63% | 0.63 | 82% | 0.818 | S | S | * | * | | | trans | -154 | 33.1 | 171.5 | -144 | 167 | 76.6 | -84.8 | 0 | 115.3 | E96 | E96-K98 HydrophobicContact CB-CB 4.1Å; E96-K98 PolarHBondContact O-N 2.94Å; E96-K98 IonicContact OE1-NZ 2.72Å; E96-K98 PolarHBondContact OE1-NZ 2.96Å |
| 99 | L | 46.6 | Very low | 46.4 | Very low | 168 Ų | 168 | 158.2 Ų | 158.2 | 88% | 0.88 | 83% | 0.828 | S | S | * | * | S | Bend | trans | -140.1 | 52.1 | 169.7 | -68.3 | 176.6 | 0 | 0 | 0 | 112.6 | | |
| 100 | S | 45.2 | Very low | 46.3 | Very low | 114 Ų | 114 | 161.1 Ų | 161.1 | 80% | 0.797 | 83% | 0.834 | S | S | * | * | S | Bend | trans | -158.6 | 138.8 | 152.3 | -139.6 | 0 | 0 | 0 | 0 | 109.8 | | |
| 101 | Q | 47.5 | Very low | 46.7 | Very low | 196 Ų | 196 | 160.6 Ų | 160.6 | 92% | 0.916 | 84% | 0.838 | S | S | * | * | | | trans | 85 | 48.5 | -177 | -48.2 | -178 | 35.7 | 0 | 0 | 117.3 | | |
| 102 | R | 54.1 | Low | 46.9 | Very low | 251 Ų | 251 | 163.8 Ų | 163.8 | 95% | 0.947 | 84% | 0.844 | S | S | * | * | | | trans | -127.7 | 62.5 | 147 | -159.9 | 174.3 | 91.7 | 157.2 | 2.5 | 112.3 | | |
| 103 | N | 50.2 | Low | 47.6 | Very low | 151 Ų | 151 | 166.8 Ų | 166.8 | 81% | 0.807 | 85% | 0.85 | S | S | * | * | | | trans | -155.8 | 98.1 | 154.6 | -171.1 | -27.3 | 0 | 0 | 0 | 110.3 | | |
| 104 | A | 49.2 | Very low | 48.1 | Very low | 103 Ų | 103 | 170.9 Ų | 170.9 | 85% | 0.851 | 86% | 0.858 | S | S | * | * | | | trans | -154.9 | 92.6 | 142.9 | 0 | 0 | 0 | 0 | 0 | 106.1 | | |
| 105 | N | 45.3 | Very low | 48.2 | Very low | 225 Ų | 225 | 169.7 Ų | 169.7 | 100% | 1.203 | 86% | 0.858 | S | S | * | * | | | trans | -101.1 | 0 | 156.7 | 179.8 | -118.5 | 0 | 0 | 0 | 107.7 | | |