| 1 | M | 47.9 | Very low | 38.5 | Very low | 246 Ų | 246 | 127.3 Ų | 127.3 | 100% | 1.212 | 78% | 0.78 | S | S | * | * | | | | 0 | 94.9 | 0 | -174.9 | 168 | -83.2 | 0 | 0 | 107.9 | | |
| 2 | A | 34.9 | Very low | 38.8 | Very low | 93 Ų | 93 | 122.8 Ų | 122.8 | 77% | 0.769 | 75% | 0.754 | S | S | * | * | | | trans | 175 | 85 | 165.6 | 0 | 0 | 0 | 0 | 0 | 108.3 | | |
| 3 | C | 30.2 | Very low | 38.9 | Very low | 138 Ų | 138 | 124.5 Ų | 124.5 | 93% | 0.932 | 77% | 0.765 | S | S | * | * | | | trans | -131.5 | 60 | 160.6 | -74.5 | 0 | 0 | 0 | 0 | 108.1 | | |
| 4 | C | 42.8 | Very low | 39.3 | Very low | 136 Ų | 136 | 118.4 Ų | 118.4 | 92% | 0.919 | 74% | 0.739 | S | S | * | * | | | trans | -97.4 | 88.7 | 162.1 | -69.4 | 0 | 0 | 0 | 0 | 107.2 | | |
| 5 | A | 36 | Very low | 39.5 | Very low | 61 Ų | 61 | 119.5 Ų | 119.5 | 50% | 0.504 | 75% | 0.748 | S | S | . | * | | | trans | -129.2 | 116.8 | 151.6 | 0 | 0 | 0 | 0 | 0 | 105.1 | Y7 | A5-Y7 HydrophobicContact CB-CD2 3.83Å; A5-Y7 HydrophobicContact CB-CE2 3.85Å; A5-Y7 PolarHBondContact O-N 3.18Å |
| 6 | P | 36.8 | Very low | 40.2 | Very low | 119 Ų | 119 | 115.6 Ų | 115.6 | 77% | 0.773 | 73% | 0.73 | S | S | * | * | | | trans | -70.7 | 85.4 | 166.5 | 30.8 | -27.4 | 0 | 0 | 0 | 105 | C8 | P6-C8 PolarHBondContact O-N 2.99Š|
| 7 | Y | 36.7 | Very low | 40.8 | Very low | 206 Ų | 206 | 110.6 Ų | 110.6 | 81% | 0.808 | 70% | 0.699 | S | S | * | * | | | trans | -65.3 | 84.7 | 155 | -82.6 | -89.1 | 0 | 0 | 0 | 104.4 | A5 C9 | A5-Y7 HydrophobicContact CB-CD2 3.83Å; A5-Y7 HydrophobicContact CB-CE2 3.85Å; A5-Y7 PolarHBondContact O-N 3.18Å; Y7-C9 PolarHBondContact O-N 2.85Å |
| 8 | C | 38.7 | Very low | 41.2 | Very low | 100 Ų | 100 | 105.1 Ų | 105.1 | 68% | 0.676 | 66% | 0.664 | S | S | * | * | | | trans | -53.1 | 91.8 | 157.5 | -69.7 | 0 | 0 | 0 | 0 | 104.8 | P6 S10 | P6-C8 PolarHBondContact O-N 2.99Å; C8-S10 PolarHBondContact O-N 3.18Å |
| 9 | C | 38.7 | Very low | 41.8 | Very low | 94 Ų | 94 | 104.9 Ų | 104.9 | 64% | 0.635 | 66% | 0.656 | S | S | * | * | | | trans | -60.8 | 89.1 | 156.4 | -63.7 | 0 | 0 | 0 | 0 | 103.5 | Y7 V11 | Y7-C9 PolarHBondContact O-N 2.85Å; C9-V11 HydrophobicContact CB-CG2 4.09Å; C9-V11 PolarHBondContact O-N 3.27Å |
| 10 | S | 42.8 | Very low | 41.9 | Very low | 105 Ų | 105 | 100.2 Ų | 100.2 | 73% | 0.734 | 63% | 0.627 | S | S | * | * | | | trans | -67.4 | 70.5 | 168.7 | -57.9 | 0 | 0 | 0 | 0 | 106.1 | C8 P12 | C8-S10 PolarHBondContact O-N 3.18Å; S10-P12 WeakPolarHBondContact O-CD 3.28Å |
| 11 | V | 38.1 | Very low | 42.2 | Very low | 102 Ų | 102 | 99.7 Ų | 99.7 | 62% | 0.618 | 63% | 0.627 | S | S | * | * | | | trans | -64.6 | 113.6 | 168.2 | -177.7 | 0 | 0 | 0 | 0 | 103.7 | C9 T13 | C9-V11 HydrophobicContact CB-CG2 4.09Å; C9-V11 PolarHBondContact O-N 3.27Å; V11-T13 VanDerWaalsContact C-N 3.31Å; V11-T13 PolarHBondContact O-N 3.18Å; V11-T13 PolarHBondContact O-OG1 2.68Å |
| 12 | P | 42.7 | Very low | 42.1 | Very low | 73 Ų | 73 | 91 Ų | 91 | 47% | 0.474 | 59% | 0.591 | S | S | . | * | | | trans | -70.4 | 100.5 | 176.1 | -3.6 | 20.1 | 0 | 0 | 0 | 105.9 | S10 G14 T17 | S10-P12 WeakPolarHBondContact O-CD 3.28Å; P12-G14 PolarHBondContact O-N 3.46Å; P12-T17 HydrophobicContact CB-CG2 3.63Å; P12-T17 HydrophobicContact CG-CG2 3.76Å; P12-T17 WeakPolarHBondContact O-CG2 3.48Å |
| 13 | T | 39.3 | Very low | 42.7 | Very low | 146 Ų | 146 | 94.1 Ų | 94.1 | 90% | 0.896 | 59% | 0.594 | S | S | * | * | | | trans | -75.4 | 79.1 | 178.1 | -31.2 | 0 | 0 | 0 | 0 | 108 | V11 | V11-T13 VanDerWaalsContact C-N 3.31Å; V11-T13 PolarHBondContact O-N 3.18Å; V11-T13 PolarHBondContact O-OG1 2.68Å |
| 14 | G | 44.3 | Very low | 43.4 | Very low | 38 Ų | 38 | 96.3 Ų | 96.3 | 39% | 0.392 | 59% | 0.588 | S | S | . | * | S | Bend | trans | -147.1 | 148.5 | 179.1 | 0 | 0 | 0 | 0 | 0 | 110.9 | P12 A16 | P12-G14 PolarHBondContact O-N 3.46Å; G14-A16 PolarHBondContact O-N 3.1Å; G14-A16 VanDerWaalsContact O-N 3.07Å |
| 15 | P | 43.4 | Very low | 43.6 | Very low | 136 Ų | 136 | 99 Ų | 99 | 88% | 0.883 | 58% | 0.584 | S | S | * | * | S | Bend | trans | -69.7 | 111.1 | -178.6 | 29.7 | -30.8 | 0 | 0 | 0 | 107.9 | | |
| 16 | A | 50.4 | Low | 44 | Very low | 56 Ų | 56 | 99 Ų | 99 | 46% | 0.463 | 58% | 0.58 | S | S | . | * | | | trans | 70.3 | 91.7 | -176.5 | 0 | 0 | 0 | 0 | 0 | 115.5 | G14 T18 L42 | G14-A16 PolarHBondContact O-N 3.1Å; G14-A16 VanDerWaalsContact O-N 3.07Å; A16-T18 PolarHBondContact O-N 3.05Å; A16-T18 VanDerWaalsContact O-N 3.12Å; A16-L42 HydrophobicContact CB-CD2 3.53Å |
| 17 | T | 50.9 | Low | 44.4 | Very low | 32 Ų | 32 | 104.3 Ų | 104.3 | 20% | 0.196 | 59% | 0.585 | C | S | . | * | | | trans | -78 | 91.8 | 165.7 | 55.2 | 0 | 0 | 0 | 0 | 109.7 | P12 L43 | P12-T17 HydrophobicContact CB-CG2 3.63Å; P12-T17 HydrophobicContact CG-CG2 3.76Å; P12-T17 WeakPolarHBondContact O-CG2 3.48Å; T17-L43 VanDerWaalsContact O-CB 3.31Å; T17-L43 WeakPolarHBondContact O-CB 3.34Å; T17-L43 WeakPolarHBondContact O-CG 3.23Å; T17-L43 PolarHBondContact O-N 2.89Å; T17-L43 VanDerWaalsContact O-N 3.13Å |
| 18 | T | 47.9 | Very low | 44.9 | Very low | 11 Ų | 11 | 98.1 Ų | 98.1 | 7% | 0.067 | 57% | 0.571 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -86.3 | 119.8 | 174.5 | 39.8 | 0 | 0 | 0 | 0 | 110 | A16 C31 I40 S41 L42 | A16-T18 PolarHBondContact O-N 3.05Å; A16-T18 VanDerWaalsContact O-N 3.12Å; T18-C31 PolarHBondContact OG1-O 2.64Å; T18-I40 HydrophobicContact CG2-CB 4Å; T18-I40 HydrophobicContact CG2-CD1 3.8Å; T18-S41 WeakPolarHBondContact CA-O 3.43Å; T18-L42 HydrophobicContact CG2-CD2 3.68Å; T18-L42 HydrophobicContact CG2-CG 4.44Å |
| 19 | I | 51.7 | Low | 45.4 | Very low | 101 Ų | 101 | 96.9 Ų | 96.9 | 52% | 0.518 | 58% | 0.575 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -95.9 | 136.2 | 171.5 | -63.7 | -173.4 | 0 | 0 | 0 | 109 | S41 L43 | I19-S41 PolarHBondContact N-O 3.07Å; I19-L43 HydrophobicContact CD1-CD1 3.39Å; I19-L43 HydrophobicContact CD1-CD2 4.17Å; I19-L43 HydrophobicContact CD1-CG 4.07Å; I19-L43 HydrophobicContact CG1-CD1 3.58Å; I19-L43 HydrophobicContact CG1-CG 4.04Å |
| 20 | C | 43.8 | Very low | 45.9 | Very low | 11 Ų | 11 | 96.4 Ų | 96.4 | 7% | 0.074 | 57% | 0.569 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -85.9 | 123.7 | 175.8 | 167.8 | 0 | 0 | 0 | 0 | 109.9 | S22 H38 | C20-S22 PolarHBondContact O-N 3.45Å; C20-H38 VanDerWaalsContact SG-CB 3.55Å; C20-H38 PolarHBondContact SG-ND1 3.48Å |
| 21 | S | 48.5 | Very low | 46 | Very low | 89 Ų | 89 | 91.8 Ų | 91.8 | 62% | 0.622 | 54% | 0.537 | S | S | * | . | S | Bend | trans | -70.7 | 21 | -175.7 | -52.8 | 0 | 0 | 0 | 0 | 115.8 | D23 | S21-D23 PolarHBondContact O-N 3.21Š|
| 22 | S | 45.8 | Very low | 46.3 | Very low | 65 Ų | 65 | 92.2 Ų | 92.2 | 46% | 0.455 | 54% | 0.535 | S | S | . | . | | | trans | -92.3 | 99.5 | 170 | -159.4 | 0 | 0 | 0 | 0 | 108.3 | C20 K24 | C20-S22 PolarHBondContact O-N 3.45Å; S22-K24 PolarHBondContact O-N 3.07Å |
| 23 | D | 47.9 | Very low | 46.6 | Very low | 157 Ų | 157 | 93.1 Ų | 93.1 | 84% | 0.84 | 54% | 0.541 | S | S | * | . | S | Bend | trans | -56 | 6.1 | -165 | -135.6 | -98.6 | 0 | 0 | 0 | 117.2 | S21 | S21-D23 PolarHBondContact O-N 3.21Š|
| 24 | K | 44.2 | Very low | 46.8 | Very low | 184 Ų | 184 | 91.3 Ų | 91.3 | 80% | 0.8 | 53% | 0.534 | S | S | * | . | S | Bend | trans | -142.8 | 99.1 | 179.5 | -70.9 | -175.8 | -179.7 | 148.5 | 0 | 111.2 | S22 | S22-K24 PolarHBondContact O-N 3.07Š|
| 25 | F | 46.3 | Very low | 47.1 | Very low | 193 Ų | 193 | 93.9 Ų | 93.9 | 85% | 0.846 | 54% | 0.542 | S | S | * | . | | | trans | 65.8 | 54.9 | 154.7 | -106.4 | -92.1 | 0 | 0 | 0 | 116.2 | R27 | F25-R27 PolarHBondContact O-N 3.07Å; F25-R27 VanDerWaalsContact O-N 3.12Å |
| 26 | C | 44.6 | Very low | 47.3 | Very low | 62 Ų | 62 | 88.2 Ų | 88.2 | 42% | 0.419 | 51% | 0.506 | S | S | . | . | | | trans | -71.6 | 105.7 | 158.2 | -109 | 0 | 0 | 0 | 0 | 109.3 | C28 | C26-C28 PolarHBondContact O-N 3.2Š|
| 27 | R | 46.1 | Very low | 47.4 | Very low | 230 Ų | 230 | 91.5 Ų | 91.5 | 87% | 0.868 | 52% | 0.522 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -66.2 | 4.7 | 173.1 | -76.6 | -174.7 | 169.4 | -177.5 | -2.6 | 113.9 | F25 G29 | F25-R27 PolarHBondContact O-N 3.07Å; F25-R27 VanDerWaalsContact O-N 3.12Å; R27-G29 PolarHBondContact O-N 2.66Å |
| 28 | C | 46.6 | Very low | 47.5 | Very low | 76 Ų | 76 | 94.3 Ų | 94.3 | 51% | 0.514 | 53% | 0.533 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -68.8 | -19.4 | -174.5 | -59.4 | 0 | 0 | 0 | 0 | 112.9 | C26 V30 C31 | C26-C28 PolarHBondContact O-N 3.2Å; C28-V30 PolarHBondContact O-N 2.99Å; C28-C31 WeakPolarHBondContact CB-SG 3.15Å |
| 29 | G | 49 | Very low | 47.4 | Very low | 74 Ų | 74 | 101 Ų | 101 | 76% | 0.763 | 56% | 0.564 | S | S | * | * | S | Bend | trans | 68.2 | -51.4 | 172.8 | 0 | 0 | 0 | 0 | 0 | 114.3 | R27 | R27-G29 PolarHBondContact O-N 2.66Š|
| 30 | V | 50 | Low | 47.4 | Very low | 84 Ų | 84 | 98.5 Ų | 98.5 | 51% | 0.509 | 55% | 0.551 | S | S | . | * | S | Bend | trans | -147.8 | 103 | 177.8 | -165.4 | 0 | 0 | 0 | 0 | 107.1 | C28 | C28-V30 PolarHBondContact O-N 2.99Š|
| 31 | C | 43.7 | Very low | 47.6 | Very low | 8 Ų | 8 | 101.1 Ų | 101.1 | 5% | 0.054 | 57% | 0.569 | C | S | . | * | | | trans | -88.4 | 115.5 | 179 | -62 | 0 | 0 | 0 | 0 | 110.1 | T18 C28 C36 | T18-C31 PolarHBondContact OG1-O 2.64Å; C28-C31 WeakPolarHBondContact CB-SG 3.15Å; C31-C36 HydrophobicContact CB-CB 3.97Å |
| 32 | L | 46.3 | Very low | 47.6 | Very low | 111 Ų | 111 | 102.8 Ų | 102.8 | 58% | 0.581 | 57% | 0.57 | S | S | * | * | | | trans | -64.5 | 144.7 | 163.4 | -81.3 | 98.5 | 0 | 0 | 0 | 109.2 | S34 T35 | L32-S34 PolarHBondContact O-N 3.49Å; L32-T35 HydrophobicContact CB-CG2 4.25Å; L32-T35 PolarHBondContact N-OG1 3.09Å; L32-T35 PolarHBondContact O-N 2.99Å; L32-T35 PolarHBondContact O-OG1 3.26Å |
| 33 | P | 47.3 | Very low | 47.6 | Very low | 91 Ų | 91 | 103.3 Ų | 103.3 | 59% | 0.591 | 57% | 0.567 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -47.4 | -28 | 178.2 | -28.4 | 32.1 | 0 | 0 | 0 | 115 | I40 | P33-I40 HydrophobicContact CB-CD1 3.59Å; P33-I40 HydrophobicContact CG-CD1 3.59Å |
| 34 | S | 44.4 | Very low | 47.4 | Very low | 108 Ų | 108 | 104 Ų | 104 | 76% | 0.755 | 57% | 0.566 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -86.4 | -6.6 | -179.4 | 55.2 | 0 | 0 | 0 | 0 | 115.1 | L32 | L32-S34 PolarHBondContact O-N 3.49Š|
| 35 | T | 49.4 | Very low | 47.4 | Very low | 93 Ų | 93 | 101.1 Ų | 101.1 | 57% | 0.571 | 57% | 0.566 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -113.7 | -6.5 | -170.1 | 60.8 | 0 | 0 | 0 | 0 | 114 | L32 | L32-T35 HydrophobicContact CB-CG2 4.25Å; L32-T35 PolarHBondContact N-OG1 3.09Å; L32-T35 PolarHBondContact O-N 2.99Å; L32-T35 PolarHBondContact O-OG1 3.26Å |
| 36 | C | 48.8 | Very low | 47.4 | Very low | 17 Ų | 17 | 97.8 Ų | 97.8 | 12% | 0.115 | 56% | 0.562 | C | S | . | * | | | trans | -122.2 | 125.9 | 176.9 | 53.1 | 0 | 0 | 0 | 0 | 110.5 | C31 H38 I40 | C31-C36 HydrophobicContact CB-CB 3.97Å; C36-H38 PolarHBondContact O-N 3.23Å; C36-H38 VanDerWaalsContact O-N 3.08Å; C36-I40 WeakPolarHBondContact SG-CG2 3.26Å |
| 37 | P | 52.8 | Low | 47.4 | Very low | 125 Ų | 125 | 97.5 Ų | 97.5 | 81% | 0.812 | 56% | 0.559 | S | S | * | * | S | Bend | trans | -75.5 | 10.9 | 177.5 | 32.4 | -36 | 0 | 0 | 0 | 113.3 | | |
| 38 | H | 51.7 | Low | 47.7 | Very low | 91 Ų | 91 | 90.7 Ų | 90.7 | 42% | 0.421 | 55% | 0.546 | S | S | . | . | S | Bend | trans | -111 | 154.8 | -174.9 | -56.2 | 120.5 | 0 | 0 | 0 | 110.8 | C20 C36 I40 | C20-H38 VanDerWaalsContact SG-CB 3.55Å; C20-H38 PolarHBondContact SG-ND1 3.48Å; C36-H38 PolarHBondContact O-N 3.23Å; C36-H38 VanDerWaalsContact O-N 3.08Å; H38-I40 PolarHBondContact O-N 3.13Å |
| 39 | E | 47 | Very low | 47.7 | Very low | 152 Ų | 152 | 95.2 Ų | 95.2 | 71% | 0.71 | 57% | 0.565 | S | S | * | * | | | trans | -59.1 | 124.8 | 172.7 | -159.2 | -157.8 | 148.6 | 0 | 0 | 109.9 | | |
| 40 | I | 50.5 | Low | 47.7 | Very low | 48 Ų | 48 | 99.4 Ų | 99.4 | 25% | 0.246 | 57% | 0.57 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -104.2 | 122 | 179 | 42.1 | 150.8 | 0 | 0 | 0 | 109.9 | T18 P33 C36 H38 | T18-I40 HydrophobicContact CG2-CB 4Å; T18-I40 HydrophobicContact CG2-CD1 3.8Å; P33-I40 HydrophobicContact CB-CD1 3.59Å; P33-I40 HydrophobicContact CG-CD1 3.59Å; C36-I40 WeakPolarHBondContact SG-CG2 3.26Å; H38-I40 PolarHBondContact O-N 3.13Å |
| 41 | S | 48 | Very low | 47.7 | Very low | 65 Ų | 65 | 98.5 Ų | 98.5 | 46% | 0.455 | 57% | 0.567 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -94.8 | 128.2 | 168.3 | -89.8 | 0 | 0 | 0 | 0 | 109.9 | T18 I19 L43 | T18-S41 WeakPolarHBondContact CA-O 3.43Å; I19-S41 PolarHBondContact N-O 3.07Å; S41-L43 PolarHBondContact O-N 2.08Å |
| 42 | L | 48.3 | Very low | 48 | Very low | 124 Ų | 124 | 103 Ų | 103 | 65% | 0.649 | 60% | 0.596 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -66.9 | 113.7 | 170.4 | -68.2 | 168.5 | 0 | 0 | 0 | 108 | A16 T18 Q44 | A16-L42 HydrophobicContact CB-CD2 3.53Å; T18-L42 HydrophobicContact CG2-CD2 3.68Å; T18-L42 HydrophobicContact CG2-CG 4.44Å; L42-Q44 PolarHBondContact O-N 3.5Å |
| 43 | L | 46.9 | Very low | 48.3 | Very low | 76 Ų | 76 | 103.5 Ų | 103.5 | 40% | 0.398 | 61% | 0.606 | S | S | . | * | | | trans | -65.4 | 121.5 | 167.7 | -69.9 | 172.8 | 0 | 0 | 0 | 108.1 | T17 I19 S41 | T17-L43 VanDerWaalsContact O-CB 3.31Å; T17-L43 WeakPolarHBondContact O-CB 3.34Å; T17-L43 WeakPolarHBondContact O-CG 3.23Å; T17-L43 PolarHBondContact O-N 2.89Å; T17-L43 VanDerWaalsContact O-N 3.13Å; I19-L43 HydrophobicContact CD1-CD1 3.39Å; I19-L43 HydrophobicContact CD1-CD2 4.17Å; I19-L43 HydrophobicContact CD1-CG 4.07Å; I19-L43 HydrophobicContact CG1-CD1 3.58Å; I19-L43 HydrophobicContact CG1-CG 4.04Å; S41-L43 PolarHBondContact O-N 2.08Å |
| 44 | Q | 44 | Very low | 48.4 | Very low | 173 Ų | 173 | 104.5 Ų | 104.5 | 81% | 0.808 | 61% | 0.612 | S | S | * | * | | | trans | -58.9 | 143.7 | 160.2 | -66.4 | -172.3 | -73 | 0 | 0 | 108 | L42 T46 | L42-Q44 PolarHBondContact O-N 3.5Å; Q44-T46 PolarHBondContact O-N 2.82Å |
| 45 | P | 44.1 | Very low | 48.7 | Very low | 123 Ų | 123 | 102 Ų | 102 | 80% | 0.799 | 59% | 0.594 | S | S | * | * | | | trans | -56.3 | 112.1 | 177.2 | 21.4 | -30.7 | 0 | 0 | 0 | 108.6 | C47 | P45-C47 PolarHBondContact O-N 3.12Š|
| 46 | T | 45.6 | Very low | 49 | Very low | 123 Ų | 123 | 101.6 Ų | 101.6 | 76% | 0.755 | 59% | 0.594 | S | S | * | * | | | trans | -71.7 | 82.8 | 176.6 | -18.9 | 0 | 0 | 0 | 0 | 107.4 | Q44 C48 | Q44-T46 PolarHBondContact O-N 2.82Å; T46-C48 PolarHBondContact O-N 3.18Å |
| 47 | C | 45.5 | Very low | 49.1 | Very low | 55 Ų | 55 | 105.4 Ų | 105.4 | 37% | 0.372 | 62% | 0.617 | S | S | . | * | | | trans | -62.8 | 119.9 | 168.3 | -162.8 | 0 | 0 | 0 | 0 | 105.9 | P45 D49 C55 C56 | P45-C47 PolarHBondContact O-N 3.12Å; C47-D49 PolarHBondContact O-N 2.91Å; C47-D49 VanDerWaalsContact O-N 3.11Å; C47-C55 PolarHBondContact SG-SG 3.25Å; C47-C56 HydrophobicContact CB-CB 4.35Å; C47-C56 WeakPolarHBondContact CB-SG 3.29Å; C47-C56 WeakPolarHBondContact SG-CB 3.31Å; C47-C56 CovalentContact SG-SG 2.08Å; C47-C56 PolarHBondContact SG-SG 3.13Å |
| 48 | C | 51.5 | Low | 49.2 | Very low | 88 Ų | 88 | 103.3 Ų | 103.3 | 60% | 0.595 | 60% | 0.603 | S | S | * | * | | | trans | -59.9 | 118.4 | -176.4 | -55.2 | 0 | 0 | 0 | 0 | 109.5 | T46 N50 C51 | T46-C48 PolarHBondContact O-N 3.18Å; C48-N50 PolarHBondContact O-N 2.66Å; C48-C51 PolarHBondContact O-N 3.2Å |
| 49 | D | 47.6 | Very low | 49.1 | Very low | 171 Ų | 171 | 106.6 Ų | 106.6 | 91% | 0.914 | 62% | 0.624 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -47.9 | -19.8 | -174.8 | -95.4 | -68.4 | 0 | 0 | 0 | 115.9 | C47 | C47-D49 PolarHBondContact O-N 2.91Å; C47-D49 VanDerWaalsContact O-N 3.11Å |
| 50 | N | 48.2 | Very low | 49.2 | Very low | 162 Ų | 162 | 104.8 Ų | 104.8 | 87% | 0.866 | 62% | 0.623 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -104.8 | 8.4 | -176.5 | -88.5 | -49.8 | 0 | 0 | 0 | 115.2 | C48 | C48-N50 PolarHBondContact O-N 2.66Š|
| 51 | C | 50.1 | Low | 49.5 | Very low | 64 Ų | 64 | 112.3 Ų | 112.3 | 43% | 0.432 | 65% | 0.65 | S | S | . | * | P | Polyproline II helix | trans | -86 | 124 | -178 | -156.4 | 0 | 0 | 0 | 0 | 111.5 | C48 C55 | C48-C51 PolarHBondContact O-N 3.2Å; C51-C55 HydrophobicContact CB-CB 3.48Å; C51-C55 VanDerWaalsContact CB-CB 3.48Å; C51-C55 WeakPolarHBondContact SG-CB 3.42Å |
| 52 | P | 49.4 | Very low | 49.7 | Very low | 104 Ų | 104 | 114.6 Ų | 114.6 | 68% | 0.675 | 66% | 0.661 | S | S | * | * | P | Polyproline II helix | trans | -63.6 | 135.9 | 178.8 | 24.9 | -32.2 | 0 | 0 | 0 | 110.8 | | |
| 53 | P | 52.3 | Low | 49.6 | Very low | 120 Ų | 120 | 114.3 Ų | 114.3 | 78% | 0.779 | 67% | 0.666 | S | S | * | * | S | Bend | trans | -62.4 | 145.1 | -179.3 | -20.9 | 31.5 | 0 | 0 | 0 | 112.8 | | |
| 54 | P | 50.4 | Low | 50 | Low | 113 Ų | 113 | 115.4 Ų | 115.4 | 73% | 0.734 | 68% | 0.677 | S | S | * | * | S | Bend | cis | -100.2 | 98.3 | 5.4 | 35.2 | -26.4 | 0 | 0 | 0 | 111.3 | V57 | P54-V57 HydrophobicContact CB-CG2 4.06Š|
| 55 | C | 50.7 | Low | 50.5 | Low | 56 Ų | 56 | 113.4 Ų | 113.4 | 38% | 0.378 | 68% | 0.68 | S | S | . | * | | | trans | -85.9 | -18 | -174.2 | 49.6 | 0 | 0 | 0 | 0 | 114.5 | C47 C51 | C47-C55 PolarHBondContact SG-SG 3.25Å; C51-C55 HydrophobicContact CB-CB 3.48Å; C51-C55 VanDerWaalsContact CB-CB 3.48Å; C51-C55 WeakPolarHBondContact SG-CB 3.42Å |
| 56 | C | 54.7 | Low | 51.2 | Low | 84 Ų | 84 | 116.8 Ų | 116.8 | 57% | 0.568 | 68% | 0.677 | S | S | * | * | | | trans | -130.6 | 76 | -172.2 | -68.7 | 0 | 0 | 0 | 0 | 108.6 | C47 | C47-C56 HydrophobicContact CB-CB 4.35Å; C47-C56 WeakPolarHBondContact CB-SG 3.29Å; C47-C56 WeakPolarHBondContact SG-CB 3.31Å; C47-C56 CovalentContact SG-SG 2.08Å; C47-C56 PolarHBondContact SG-SG 3.13Å |
| 57 | V | 51.5 | Low | 51.7 | Low | 97 Ų | 97 | 118.7 Ų | 118.7 | 59% | 0.588 | 68% | 0.682 | S | S | * | * | | | trans | -102.6 | 127.9 | 170.4 | -173.6 | 0 | 0 | 0 | 0 | 107.6 | P54 D59 | P54-V57 HydrophobicContact CB-CG2 4.06Å; V57-D59 PolarHBondContact O-N 2.85Å; V57-D59 VanDerWaalsContact O-N 3.13Å |
| 58 | P | 55.5 | Low | 52.3 | Low | 80 Ų | 80 | 120.2 Ų | 120.2 | 52% | 0.519 | 69% | 0.686 | S | S | . | * | | | trans | -62.2 | 117.5 | 173.5 | 23.8 | -30.5 | 0 | 0 | 0 | 109.5 | T60 | P58-T60 PolarHBondContact O-N 3.36Š|
| 59 | D | 49.5 | Very low | 52.5 | Low | 161 Ų | 161 | 120 Ų | 120 | 86% | 0.861 | 68% | 0.679 | S | S | * | * | S | Bend | trans | -59.9 | -28.5 | -178.6 | -100.6 | -80.7 | 0 | 0 | 0 | 112.8 | V57 | V57-D59 PolarHBondContact O-N 2.85Å; V57-D59 VanDerWaalsContact O-N 3.13Å |
| 60 | T | 49.6 | Very low | 53 | Low | 113 Ų | 113 | 117.8 Ų | 117.8 | 69% | 0.693 | 68% | 0.677 | S | S | * | * | | | trans | -163.9 | 132.8 | -175.2 | 0 | 0 | 0 | 0 | 0 | 111.9 | P58 V62 | P58-T60 PolarHBondContact O-N 3.36Å; T60-V62 PolarHBondContact O-N 2.9Å |
| 61 | Y | 56.1 | Low | 53.5 | Low | 207 Ų | 207 | 114 Ų | 114 | 81% | 0.812 | 66% | 0.663 | S | S | * | * | | | trans | -80.7 | 114.9 | 168.3 | -66.4 | -83.3 | 0 | 0 | 0 | 108.9 | | |
| 62 | V | 51.8 | Low | 53.7 | Low | 112 Ų | 112 | 117 Ų | 117 | 68% | 0.679 | 67% | 0.671 | S | S | * | * | | | trans | -95 | 128.6 | 174 | -172.9 | 0 | 0 | 0 | 0 | 108.4 | T60 T64 | T60-V62 PolarHBondContact O-N 2.9Å; V62-T64 PolarHBondContact O-N 3.27Å |
| 63 | P | 46.8 | Very low | 53.9 | Low | 118 Ų | 118 | 117.7 Ų | 117.7 | 77% | 0.766 | 68% | 0.675 | S | S | * | * | | | trans | -62 | 125.4 | 174.1 | 25.7 | -32.6 | 0 | 0 | 0 | 109.3 | | |
| 64 | T | 55.2 | Low | 54 | Low | 100 Ų | 100 | 116.5 Ų | 116.5 | 61% | 0.613 | 67% | 0.665 | S | S | * | * | | | trans | -105.3 | 127 | 175.5 | 51.9 | 0 | 0 | 0 | 0 | 109 | V62 W66 | V62-T64 PolarHBondContact O-N 3.27Å; T64-W66 PolarHBondContact OG1-NE1 3.3Å |
| 65 | C | 55.4 | Low | 54.3 | Low | 131 Ų | 131 | 114.6 Ų | 114.6 | 89% | 0.885 | 65% | 0.653 | S | S | * | * | | | trans | -93.4 | 123.2 | 176.2 | -62.7 | 0 | 0 | 0 | 0 | 108.9 | | |
| 66 | W | 57.5 | Low | 54.5 | Low | 194 Ų | 194 | 115.8 Ų | 115.8 | 74% | 0.735 | 68% | 0.675 | S | S | * | * | | | trans | -110.2 | 125.5 | 175.5 | -57.6 | 81.7 | 0 | 0 | 0 | 108.4 | T64 L68 | T64-W66 PolarHBondContact OG1-NE1 3.3Å; W66-L68 PolarHBondContact O-N 3.03Å; W66-L68 VanDerWaalsContact O-N 3.07Å |
| 67 | L | 57.3 | Low | 54.8 | Low | 163 Ų | 163 | 115.2 Ų | 115.2 | 85% | 0.853 | 67% | 0.666 | S | S | * | * | | | trans | -74.7 | 99.2 | 171.7 | -161.7 | 102.9 | 0 | 0 | 0 | 108 | N69 | L67-N69 PolarHBondContact O-N 2.88Š|
| 68 | L | 57.3 | Low | 54.9 | Low | 87 Ų | 87 | 116 Ų | 116 | 46% | 0.455 | 68% | 0.676 | S | S | . | * | | | trans | -77 | 104.8 | 175.6 | -67.2 | 171.5 | 0 | 0 | 0 | 108.5 | W66 S70 T74 P75 | W66-L68 PolarHBondContact O-N 3.03Å; W66-L68 VanDerWaalsContact O-N 3.07Å; L68-S70 PolarHBondContact O-N 2.83Å; L68-T74 HydrophobicContact CD1-CG2 4.45Å; L68-T74 HydrophobicContact CD2-CG2 4.48Å; L68-P75 HydrophobicContact CD2-CG 4.48Å |
| 69 | N | 56.6 | Low | 54.9 | Low | 83 Ų | 83 | 116.4 Ų | 116.4 | 44% | 0.444 | 70% | 0.695 | S | S | . | * | | | trans | -71.2 | 124.2 | 169.7 | -175.6 | -16.7 | 0 | 0 | 0 | 108.6 | L67 S71 H72 | L67-N69 PolarHBondContact O-N 2.88Å; N69-S71 PolarHBondContact ND2-OG 2.67Å; N69-S71 VanDerWaalsContact ND2-OG 3.09Å; N69-S71 PolarHBondContact O-N 3.11Å; N69-S71 PolarHBondContact OD1-N 3.08Å; N69-S71 VanDerWaalsContact OD1-N 3.1Å; N69-S71 PolarHBondContact OD1-OG 2.81Å; N69-H72 PolarHBondContact O-N 3.23Å |
| 70 | S | 57.2 | Low | 55.5 | Low | 125 Ų | 125 | 113.2 Ų | 113.2 | 87% | 0.874 | 68% | 0.676 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -58.6 | -19 | -179.2 | 58 | 0 | 0 | 0 | 0 | 114.3 | L68 H72 | L68-S70 PolarHBondContact O-N 2.83Å; S70-H72 VanDerWaalsContact C-N 3.3Å |
| 71 | S | 58.5 | Low | 55.8 | Low | 83 Ų | 83 | 115.4 Ų | 115.4 | 58% | 0.58 | 68% | 0.684 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -79.2 | -8.7 | 176.3 | 54.6 | 0 | 0 | 0 | 0 | 114.3 | N69 | N69-S71 PolarHBondContact ND2-OG 2.67Å; N69-S71 VanDerWaalsContact ND2-OG 3.09Å; N69-S71 PolarHBondContact O-N 3.11Å; N69-S71 PolarHBondContact OD1-N 3.08Å; N69-S71 VanDerWaalsContact OD1-N 3.1Å; N69-S71 PolarHBondContact OD1-OG 2.81Å |
| 72 | H | 53.9 | Low | 55.8 | Low | 127 Ų | 127 | 109.6 Ų | 109.6 | 59% | 0.588 | 67% | 0.666 | S | S | * | * | S | Bend | trans | -116.8 | 137.7 | 179.4 | -61.4 | 78.8 | 0 | 0 | 0 | 110.1 | N69 S70 T74 | N69-H72 PolarHBondContact O-N 3.23Å; S70-H72 VanDerWaalsContact C-N 3.3Å; H72-T74 PolarHBondContact O-N 2.74Å |
| 73 | P | 53.9 | Low | 56.1 | Low | 118 Ų | 118 | 110.6 Ų | 110.6 | 77% | 0.766 | 67% | 0.673 | S | S | * | * | P | Polyproline II helix | trans | -59.2 | 140.1 | 175.6 | 25.5 | -32.7 | 0 | 0 | 0 | 109.5 | | |
| 74 | T | 55.6 | Low | 56.5 | Low | 94 Ų | 94 | 109.9 Ų | 109.9 | 58% | 0.577 | 67% | 0.666 | S | S | * | * | P | Polyproline II helix | trans | -52.2 | 126.4 | 176 | -48 | 0 | 0 | 0 | 0 | 108.3 | L68 H72 G76 | L68-T74 HydrophobicContact CD1-CG2 4.45Å; L68-T74 HydrophobicContact CD2-CG2 4.48Å; H72-T74 PolarHBondContact O-N 2.74Å; T74-G76 PolarHBondContact O-N 2.72Å |
| 75 | P | 55.3 | Low | 56.4 | Low | 74 Ų | 74 | 113 Ų | 113 | 48% | 0.481 | 67% | 0.672 | S | S | . | * | P | Polyproline II helix | trans | -52.1 | 146.1 | 176.1 | -22.2 | 31.1 | 0 | 0 | 0 | 109.2 | L68 L77 | L68-P75 HydrophobicContact CD2-CG 4.48Å; P75-L77 HydrophobicContact CB-CG 4.2Å; P75-L77 WeakPolarHBondContact O-CG 3.4Å; P75-L77 PolarHBondContact O-N 2.78Å |
| 76 | G | 55.9 | Low | 56.2 | Low | 81 Ų | 81 | 112.3 Ų | 112.3 | 84% | 0.835 | 66% | 0.663 | S | S | * | * | | | trans | -65.1 | 69.7 | -175.4 | 0 | 0 | 0 | 0 | 0 | 113.3 | T74 S78 | T74-G76 PolarHBondContact O-N 2.72Å; G76-S78 VanDerWaalsContact C-N 3.28Å; G76-S78 PolarHBondContact O-N 3.27Å |
| 77 | L | 61.1 | Low | 55.9 | Low | 71 Ų | 71 | 110.2 Ų | 110.2 | 37% | 0.372 | 66% | 0.661 | S | S | . | * | | | trans | -91.6 | 57.7 | -175.5 | -65.9 | 176.5 | 0 | 0 | 0 | 109.7 | P75 I80 L82 | P75-L77 HydrophobicContact CB-CG 4.2Å; P75-L77 WeakPolarHBondContact O-CG 3.4Å; P75-L77 PolarHBondContact O-N 2.78Å; L77-I80 HydrophobicContact CB-CD1 3.72Å; L77-I80 HydrophobicContact CB-CG1 3.8Å; L77-I80 HydrophobicContact CD1-CD1 4.07Å; L77-I80 HydrophobicContact CD2-CD1 3.72Å; L77-I80 HydrophobicContact CG-CD1 3.99Å; L77-L82 HydrophobicContact CB-CD1 3.92Å; L77-L82 HydrophobicContact CD1-CD1 3.72Å; L77-L82 HydrophobicContact CD1-CD2 4.34Å; L77-L82 HydrophobicContact CG-CD1 4.47Å |
| 78 | S | 54.1 | Low | 55.7 | Low | 114 Ų | 114 | 107.7 Ų | 107.7 | 80% | 0.797 | 66% | 0.655 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -74.7 | 132.8 | 174.5 | 52.9 | 0 | 0 | 0 | 0 | 110.4 | G76 | G76-S78 VanDerWaalsContact C-N 3.28Å; G76-S78 PolarHBondContact O-N 3.27Å |
| 79 | G | 53.8 | Low | 55.2 | Low | 89 Ų | 89 | 106.4 Ų | 106.4 | 92% | 0.918 | 66% | 0.663 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 86.3 | 6.7 | 174.8 | 0 | 0 | 0 | 0 | 0 | 116.2 | | |
| 80 | I | 63.4 | Low | 54.8 | Low | 94 Ų | 94 | 107 Ų | 107 | 48% | 0.482 | 67% | 0.673 | S | S | . | * | | | trans | -110.3 | 136.4 | 171.2 | 57.7 | 166.5 | 0 | 0 | 0 | 111.8 | L77 L82 | L77-I80 HydrophobicContact CB-CD1 3.72Å; L77-I80 HydrophobicContact CB-CG1 3.8Å; L77-I80 HydrophobicContact CD1-CD1 4.07Å; L77-I80 HydrophobicContact CD2-CD1 3.72Å; L77-I80 HydrophobicContact CG-CD1 3.99Å; I80-L82 HydrophobicContact CD1-CD1 4.36Å; I80-L82 HydrophobicContact CD1-CD2 3.59Å; I80-L82 HydrophobicContact CD1-CG 4.02Å; I80-L82 HydrophobicContact CG1-CD1 4.37Å; I80-L82 HydrophobicContact CG1-CD2 4.09Å; I80-L82 HydrophobicContact CG1-CG 3.98Å; I80-L82 PolarHBondContact O-N 3Å |
| 81 | N | 56.2 | Low | 54.6 | Low | 159 Ų | 159 | 109 Ų | 109 | 85% | 0.85 | 67% | 0.673 | S | S | * | * | | | trans | -76.7 | 102.2 | 176.2 | -165.3 | -85.7 | 0 | 0 | 0 | 108.7 | | |
| 82 | L | 55.6 | Low | 54 | Low | 85 Ų | 85 | 110.6 Ų | 110.6 | 45% | 0.445 | 68% | 0.676 | S | S | . | * | | | trans | -97.3 | 125.1 | -179.9 | -67.6 | 174.4 | 0 | 0 | 0 | 110.4 | L77 I80 | L77-L82 HydrophobicContact CB-CD1 3.92Å; L77-L82 HydrophobicContact CD1-CD1 3.72Å; L77-L82 HydrophobicContact CD1-CD2 4.34Å; L77-L82 HydrophobicContact CG-CD1 4.47Å; I80-L82 HydrophobicContact CD1-CD1 4.36Å; I80-L82 HydrophobicContact CD1-CD2 3.59Å; I80-L82 HydrophobicContact CD1-CG 4.02Å; I80-L82 HydrophobicContact CG1-CD1 4.37Å; I80-L82 HydrophobicContact CG1-CD2 4.09Å; I80-L82 HydrophobicContact CG1-CG 3.98Å; I80-L82 PolarHBondContact O-N 3Å |
| 83 | T | 57.2 | Low | 53.7 | Low | 132 Ų | 132 | 110.5 Ų | 110.5 | 81% | 0.81 | 68% | 0.683 | S | S | * | * | | | trans | -94.5 | 102.6 | 163.7 | -49.7 | 0 | 0 | 0 | 0 | 107.7 | | |
| 84 | T | 56.6 | Low | 53.6 | Low | 103 Ų | 103 | 110.4 Ų | 110.4 | 63% | 0.632 | 69% | 0.685 | S | S | * | * | | | trans | -82.8 | 116.8 | 175.1 | 49.3 | 0 | 0 | 0 | 0 | 109.3 | | |
| 85 | F | 52.1 | Low | 53.2 | Low | 167 Ų | 167 | 113.5 Ų | 113.5 | 73% | 0.732 | 69% | 0.692 | S | S | * | * | | | trans | -98.1 | 103.1 | 167.4 | -173.3 | -100.2 | 0 | 0 | 0 | 108 | Q87 | F85-Q87 HydrophobicContact CD1-CG 4.11Å; F85-Q87 HydrophobicContact CE1-CG 3.86Å; F85-Q87 PolarHBondContact O-N 2.76Å |
| 86 | V | 52.3 | Low | 52.6 | Low | 116 Ų | 116 | 115.9 Ų | 115.9 | 70% | 0.703 | 71% | 0.708 | S | S | * | * | | | trans | -74.1 | 111.1 | 166.8 | -179.4 | 0 | 0 | 0 | 0 | 105.7 | P88 | V86-P88 VanDerWaalsContact O-CD 3.28Å; V86-P88 WeakPolarHBondContact O-CD 3.17Å; V86-P88 VanDerWaalsContact O-N 3.08Å |
| 87 | Q | 49.8 | Very low | 52.2 | Low | 149 Ų | 149 | 118.1 Ų | 118.1 | 70% | 0.696 | 71% | 0.709 | S | S | * | * | P | Polyproline II helix | trans | -56.5 | 118.8 | 166.9 | -88.6 | 178.9 | -44.6 | 0 | 0 | 106.7 | F85 G89 | F85-Q87 HydrophobicContact CD1-CG 4.11Å; F85-Q87 HydrophobicContact CE1-CG 3.86Å; F85-Q87 PolarHBondContact O-N 2.76Å; Q87-G89 PolarHBondContact O-N 2.88Å |
| 88 | P | 52.9 | Low | 51.5 | Low | 110 Ų | 110 | 124.5 Ų | 124.5 | 71% | 0.714 | 76% | 0.757 | S | S | * | * | P | Polyproline II helix | trans | -55.1 | 118.5 | 172.7 | 22.4 | -30.3 | 0 | 0 | 0 | 106.1 | V86 | V86-P88 VanDerWaalsContact O-CD 3.28Å; V86-P88 WeakPolarHBondContact O-CD 3.17Å; V86-P88 VanDerWaalsContact O-N 3.08Å |
| 89 | G | 47.2 | Very low | 51.4 | Low | 61 Ų | 61 | 125 Ų | 125 | 63% | 0.629 | 76% | 0.755 | S | S | * | * | P | Polyproline II helix | trans | -53.6 | 143.5 | -170 | 0 | 0 | 0 | 0 | 0 | 110.8 | Q87 D91 | Q87-G89 PolarHBondContact O-N 2.88Å; G89-D91 PolarHBondContact O-N 3.23Å |
| 90 | C | 48.6 | Very low | 51.3 | Low | 96 Ų | 96 | 126.9 Ų | 126.9 | 65% | 0.649 | 75% | 0.747 | S | S | * | * | P | Polyproline II helix | trans | -52.5 | 122.4 | 151 | -171.5 | 0 | 0 | 0 | 0 | 105.9 | N92 | C90-N92 CarbonylContact O-C 3.58Å; C90-N92 PolarHBondContact O-N 2.81Å |
| 91 | D | 52.5 | Low | 50.6 | Low | 165 Ų | 165 | 128.7 Ų | 128.7 | 88% | 0.882 | 76% | 0.762 | S | S | * | * | S | Bend | trans | -56.3 | -5.8 | 175.7 | -85.5 | -72.9 | 0 | 0 | 0 | 113.3 | G89 | G89-D91 PolarHBondContact O-N 3.23Š|
| 92 | N | 46.5 | Very low | 50.3 | Low | 118 Ų | 118 | 126.9 Ų | 126.9 | 63% | 0.631 | 76% | 0.756 | S | S | * | * | S | Bend | trans | -114.1 | 119.1 | 174.1 | -60.2 | -82.3 | 0 | 0 | 0 | 108.6 | C90 C94 | C90-N92 CarbonylContact O-C 3.58Å; C90-N92 PolarHBondContact O-N 2.81Å; N92-C94 PolarHBondContact O-N 2.78Å |
| 93 | V | 47.8 | Very low | 49.9 | Very low | 124 Ų | 124 | 129.6 Ų | 129.6 | 75% | 0.752 | 78% | 0.776 | S | S | * | * | | | trans | -38.8 | 124.3 | 158.2 | 178 | 0 | 0 | 0 | 0 | 107 | E95 | V93-E95 PolarHBondContact O-N 3.12Š|
| 94 | C | 50.7 | Low | 49.5 | Very low | 117 Ų | 117 | 129.4 Ų | 129.4 | 79% | 0.791 | 77% | 0.774 | S | S | * | * | | | trans | -61.5 | 85.3 | 172.1 | -64.5 | 0 | 0 | 0 | 0 | 108.1 | N92 P96 | N92-C94 PolarHBondContact O-N 2.78Å; C94-P96 WeakPolarHBondContact O-CD 3.22Å |
| 95 | E | 47.3 | Very low | 49 | Very low | 158 Ų | 158 | 131.3 Ų | 131.3 | 74% | 0.738 | 78% | 0.784 | S | S | * | * | | | trans | -67.1 | 123.9 | 169.2 | -78.2 | -173.3 | 91.3 | 0 | 0 | 107 | V93 C97 | V93-E95 PolarHBondContact O-N 3.12Å; E95-C97 PolarHBondContact O-N 3.46Å; E95-C97 VanDerWaalsContact O-N 3.07Å |
| 96 | P | 43 | Very low | 48.7 | Very low | 124 Ų | 124 | 128.5 Ų | 128.5 | 81% | 0.805 | 79% | 0.788 | S | S | * | * | | | trans | -64.6 | 112.1 | 169.2 | 25.9 | -29.8 | 0 | 0 | 0 | 107.8 | C94 | C94-P96 WeakPolarHBondContact O-CD 3.22Š|
| 97 | C | 47.8 | Very low | 48.4 | Very low | 128 Ų | 128 | 129.6 Ų | 129.6 | 87% | 0.865 | 80% | 0.795 | S | S | * | * | | | trans | -71.1 | 132.7 | 171 | -62 | 0 | 0 | 0 | 0 | 109.7 | E95 | E95-C97 PolarHBondContact O-N 3.46Å; E95-C97 VanDerWaalsContact O-N 3.07Å |
| 98 | C | 46.9 | Very low | 48.3 | Very low | 205 Ų | 205 | 127.8 Ų | 127.8 | 100% | 1.385 | 80% | 0.804 | S | S | * | * | | | trans | -62.8 | 0 | -179.4 | -49.6 | 0 | 0 | 0 | 0 | 113.8 | | |