| 1 | M | 47.3 | Very low | 57.2 | Low | 244 Ų | 244 | 142.3 Ų | 142.3 | 100% | 1.202 | 85% | 0.85 | S | S | * | * | | | | 0 | 97.5 | 0 | -74.9 | 145.6 | 102.5 | 0 | 0 | 106.9 | | |
| 2 | S | 57.8 | Low | 56.8 | Low | 119 Ų | 119 | 144.3 Ų | 144.3 | 83% | 0.832 | 85% | 0.853 | S | S | * | * | | | trans | -149.3 | 111.5 | 176.3 | -54.6 | 0 | 0 | 0 | 0 | 106.8 | | |
| 3 | D | 55 | Low | 56.8 | Low | 165 Ų | 165 | 144.8 Ų | 144.8 | 88% | 0.882 | 85% | 0.849 | S | S | * | * | P | Polyproline II helix | trans | -66.7 | 134.9 | 177.2 | -68.1 | -49.3 | 0 | 0 | 0 | 110.7 | | |
| 4 | P | 65.7 | Low | 56.8 | Low | 118 Ų | 118 | 141.1 Ų | 141.1 | 77% | 0.766 | 83% | 0.834 | S | S | * | * | P | Polyproline II helix | trans | -85.8 | 126.7 | 168.6 | 31.6 | -28.4 | 0 | 0 | 0 | 110.6 | V6 | P4-V6 PolarHBondContact O-N 3.18Š|
| 5 | A | 63 | Low | 56.7 | Low | 98 Ų | 98 | 144 Ų | 144 | 81% | 0.81 | 84% | 0.835 | S | S | * | * | P | Polyproline II helix | trans | -58.7 | 129.1 | 174.3 | 0 | 0 | 0 | 0 | 0 | 112 | P7 | A5-P7 WeakPolarHBondContact O-CD 3.05Š|
| 6 | V | 64.6 | Low | 56.4 | Low | 139 Ų | 139 | 143.1 Ų | 143.1 | 84% | 0.842 | 83% | 0.826 | S | S | * | * | P | Polyproline II helix | trans | -80.8 | 120.6 | 175 | 177.6 | 0 | 0 | 0 | 0 | 109.6 | P4 L8 | P4-V6 PolarHBondContact O-N 3.18Å; V6-L8 PolarHBondContact O-N 3.3Å |
| 7 | P | 60.5 | Low | 56.3 | Low | 118 Ų | 118 | 138.5 Ų | 138.5 | 77% | 0.766 | 82% | 0.818 | S | S | * | * | P | Polyproline II helix | trans | -75.9 | 120.1 | 171.3 | -12.3 | 29 | 0 | 0 | 0 | 110.7 | A5 | A5-P7 WeakPolarHBondContact O-CD 3.05Š|
| 8 | L | 59.3 | Low | 56.2 | Low | 166 Ų | 166 | 139.8 Ų | 139.8 | 87% | 0.869 | 82% | 0.819 | S | S | * | * | | | trans | -35 | 128.2 | 171.6 | -175.5 | 62.6 | 0 | 0 | 0 | 114.6 | V6 K10 | V6-L8 PolarHBondContact O-N 3.3Å; L8-K10 PolarHBondContact O-N 3.27Å |
| 9 | G | 49.9 | Very low | 56.3 | Low | 70 Ų | 70 | 138.4 Ų | 138.4 | 72% | 0.722 | 81% | 0.808 | S | S | * | * | | | trans | -57.2 | 125.8 | -178.5 | 0 | 0 | 0 | 0 | 0 | 114.1 | | |
| 10 | K | 50.2 | Low | 56.4 | Low | 199 Ų | 199 | 137 Ų | 137 | 87% | 0.865 | 80% | 0.803 | S | S | * | * | | | trans | -89.9 | 109.3 | 162.6 | -85.3 | -179.6 | 164.2 | 66.3 | 0 | 108.2 | L8 | L8-K10 PolarHBondContact O-N 3.27Š|
| 11 | T | 55.6 | Low | 56.4 | Low | 129 Ų | 129 | 134.5 Ų | 134.5 | 79% | 0.791 | 80% | 0.798 | S | S | * | * | | | trans | -73.7 | 131.6 | 170.6 | 44.8 | 0 | 0 | 0 | 0 | 109.7 | L13 | T11-L13 PolarHBondContact O-N 2.97Å; T11-L13 VanDerWaalsContact O-N 3.13Å |
| 12 | N | 52.4 | Low | 56.9 | Low | 166 Ų | 166 | 130.9 Ų | 130.9 | 89% | 0.888 | 78% | 0.778 | S | S | * | * | | | trans | -60.1 | 106.7 | 177.8 | -65.6 | -76.9 | 0 | 0 | 0 | 110.7 | S14 | N12-S14 PolarHBondContact O-N 2.97Š|
| 13 | L | 57.7 | Low | 56.8 | Low | 152 Ų | 152 | 128.7 Ų | 128.7 | 80% | 0.796 | 76% | 0.76 | S | S | * | * | | | trans | -70.3 | 117.5 | 163 | -85.7 | 142.8 | 0 | 0 | 0 | 107.4 | T11 H15 | T11-L13 PolarHBondContact O-N 2.97Å; T11-L13 VanDerWaalsContact O-N 3.13Å; L13-H15 PolarHBondContact O-N 3.06Å |
| 14 | S | 56 | Low | 57.1 | Low | 92 Ų | 92 | 123.6 Ų | 123.6 | 64% | 0.643 | 74% | 0.735 | S | S | * | * | | | trans | -63.6 | 127.5 | 179.1 | 73 | 0 | 0 | 0 | 0 | 110 | N12 D16 | N12-S14 PolarHBondContact O-N 2.97Å; S14-D16 VanDerWaalsContact CB-OD2 3.24Å; S14-D16 WeakPolarHBondContact CB-OD2 3.13Å; S14-D16 PolarHBondContact O-N 3.39Å; S14-D16 PolarHBondContact OG-OD2 3.17Å |
| 15 | H | 55.6 | Low | 56.4 | Low | 185 Ų | 185 | 127.7 Ų | 127.7 | 86% | 0.856 | 74% | 0.737 | S | S | * | * | | | trans | -81.2 | 47.9 | 174.5 | -67.4 | -64.9 | 0 | 0 | 0 | 110.9 | L13 G17 | L13-H15 PolarHBondContact O-N 3.06Å; H15-G17 PolarHBondContact O-N 3.49Å |
| 16 | D | 51.5 | Low | 55.9 | Low | 129 Ų | 129 | 132.4 Ų | 132.4 | 69% | 0.69 | 73% | 0.734 | S | S | * | * | | | trans | -82.2 | 57.8 | 173.5 | -59.1 | -46.8 | 0 | 0 | 0 | 109.2 | S14 L18 | S14-D16 VanDerWaalsContact CB-OD2 3.24Å; S14-D16 WeakPolarHBondContact CB-OD2 3.13Å; S14-D16 PolarHBondContact O-N 3.39Å; S14-D16 PolarHBondContact OG-OD2 3.17Å; D16-L18 PolarHBondContact O-N 3.21Å |
| 17 | G | 55.1 | Low | 55.5 | Low | 66 Ų | 66 | 130.5 Ų | 130.5 | 68% | 0.68 | 71% | 0.712 | S | S | * | * | | | trans | -64.8 | 104.8 | 170.1 | 0 | 0 | 0 | 0 | 0 | 108.3 | H15 N19 | H15-G17 PolarHBondContact O-N 3.49Å; G17-N19 PolarHBondContact O-N 3.26Å |
| 18 | L | 54.8 | Low | 55.2 | Low | 162 Ų | 162 | 129.9 Ų | 129.9 | 85% | 0.848 | 71% | 0.706 | S | S | * | * | | | trans | -46.2 | 110 | 173.5 | -67.7 | 171.8 | 0 | 0 | 0 | 109.5 | D16 P20 | D16-L18 PolarHBondContact O-N 3.21Å; L18-P20 VanDerWaalsContact O-CD 3.25Å; L18-P20 WeakPolarHBondContact O-CD 3.48Å |
| 19 | N | 57.3 | Low | 55 | Low | 112 Ų | 112 | 127.9 Ų | 127.9 | 60% | 0.599 | 70% | 0.696 | S | S | * | * | | | trans | -66.6 | 116.4 | 178.9 | -178 | -7.8 | 0 | 0 | 0 | 109 | G17 A21 H22 | G17-N19 PolarHBondContact O-N 3.26Å; N19-A21 PolarHBondContact O-N 3.07Å; N19-A21 WeakPolarHBondContact OD1-CB 3.18Å; N19-A21 PolarHBondContact OD1-N 3.01Å; N19-H22 PolarHBondContact O-N 2.87Å |
| 20 | P | 58.7 | Low | 55.1 | Low | 110 Ų | 110 | 127.6 Ų | 127.6 | 71% | 0.714 | 68% | 0.678 | S | S | * | * | G | 310 helix | trans | -64.4 | -9 | -179.9 | 24.5 | -31.9 | 0 | 0 | 0 | 113.6 | L18 H22 | L18-P20 VanDerWaalsContact O-CD 3.25Å; L18-P20 WeakPolarHBondContact O-CD 3.48Å; P20-H22 PolarHBondContact O-N 3.34Å |
| 21 | A | 55.7 | Low | 55.3 | Low | 85 Ų | 85 | 123.6 Ų | 123.6 | 70% | 0.702 | 67% | 0.672 | S | S | * | * | G | 310 helix | trans | -72 | -7.5 | 174.5 | 0 | 0 | 0 | 0 | 0 | 114.5 | N19 | N19-A21 PolarHBondContact O-N 3.07Å; N19-A21 WeakPolarHBondContact OD1-CB 3.18Å; N19-A21 PolarHBondContact OD1-N 3.01Å |
| 22 | H | 58.9 | Low | 55.4 | Low | 169 Ų | 169 | 123.1 Ų | 123.1 | 78% | 0.782 | 67% | 0.669 | S | S | * | * | G | 310 helix | trans | -104.3 | 19.3 | 179.8 | -154.4 | -79.1 | 0 | 0 | 0 | 113.5 | N19 P20 P24 | N19-H22 PolarHBondContact O-N 2.87Å; P20-H22 PolarHBondContact O-N 3.34Å; H22-P24 VanDerWaalsContact O-CD 3.32Å; H22-P24 WeakPolarHBondContact O-CD 3.27Å |
| 23 | V | 55.7 | Low | 55.6 | Low | 72 Ų | 72 | 116.7 Ų | 116.7 | 44% | 0.436 | 64% | 0.635 | S | S | . | * | | | trans | -88.3 | 111.2 | 174.9 | -178 | 0 | 0 | 0 | 0 | 108.9 | W27 | V23-W27 HydrophobicContact CG1-CB 3.68Å; V23-W27 VanDerWaalsContact CG1-CD1 3.46Å; V23-W27 HydrophobicContact CG1-CG 3.68Å |
| 24 | P | 61.5 | Low | 55.5 | Low | 58 Ų | 58 | 110.5 Ų | 110.5 | 38% | 0.377 | 61% | 0.608 | S | S | . | * | | | trans | -72.6 | 142.6 | -176.4 | 32.1 | -36.3 | 0 | 0 | 0 | 110.8 | H22 W26 W27 | H22-P24 VanDerWaalsContact O-CD 3.32Å; H22-P24 WeakPolarHBondContact O-CD 3.27Å; P24-W26 VanDerWaalsContact CB-CD1 3.47Å; P24-W26 HydrophobicContact CG-CZ2 4.3Å; P24-W26 PolarHBondContact O-N 3.45Å; P24-W27 WeakPolarHBondContact O-CB 3.21Å; P24-W27 PolarHBondContact O-N 3.35Å |
| 25 | Y | 50.9 | Low | 55.3 | Low | 205 Ų | 205 | 113.9 Ų | 113.9 | 80% | 0.804 | 61% | 0.614 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -56.2 | -18.7 | -167.8 | -139.6 | -93.4 | 0 | 0 | 0 | 115.4 | W27 N29 | Y25-W27 VanDerWaalsContact C-N 3.32Å; Y25-N29 PolarHBondContact O-ND2 2.93Å |
| 26 | W | 52.8 | Low | 55 | Low | 196 Ų | 196 | 111 Ų | 111 | 74% | 0.742 | 60% | 0.599 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -76.5 | -16.6 | 175.1 | 60.7 | -76.5 | 0 | 0 | 0 | 113.6 | P24 | P24-W26 VanDerWaalsContact CB-CD1 3.47Å; P24-W26 HydrophobicContact CG-CZ2 4.3Å; P24-W26 PolarHBondContact O-N 3.45Å |
| 27 | W | 55.8 | Low | 55.1 | Low | 99 Ų | 99 | 106.4 Ų | 106.4 | 38% | 0.375 | 58% | 0.576 | S | S | . | * | S | Bend | trans | -72.5 | -32.1 | 176.1 | -166.8 | -93.3 | 0 | 0 | 0 | 112.7 | V23 P24 Y25 N29 N30 L33 C37 | V23-W27 HydrophobicContact CG1-CB 3.68Å; V23-W27 VanDerWaalsContact CG1-CD1 3.46Å; V23-W27 HydrophobicContact CG1-CG 3.68Å; P24-W27 WeakPolarHBondContact O-CB 3.21Å; P24-W27 PolarHBondContact O-N 3.35Å; Y25-W27 VanDerWaalsContact C-N 3.32Å; W27-N29 PolarHBondContact O-N 3.31Å; W27-N30 PolarHBondContact O-N 3.34Å; W27-L33 HydrophobicContact CD2-CD1 4.41Å; W27-L33 HydrophobicContact CD2-CD2 3.74Å; W27-L33 HydrophobicContact CE3-CD1 4.08Å; W27-L33 HydrophobicContact CE3-CD2 4.23Å; W27-L33 HydrophobicContact CG-CD2 4.4Å; W27-L33 HydrophobicContact CH2-CD1 3.62Å; W27-L33 HydrophobicContact CH2-CD2 3.64Å; W27-L33 HydrophobicContact CH2-CG 4.22Å; W27-L33 HydrophobicContact CZ2-CD1 4.01Å; W27-L33 HydrophobicContact CZ2-CD2 3.07Å; W27-L33 HydrophobicContact CZ2-CG 4.11Å; W27-L33 HydrophobicContact CZ3-CD1 3.65Å; W27-L33 HydrophobicContact CZ3-CD2 4.17Å; W27-L33 VanDerWaalsContact NE1-CD2 3.31Å; W27-C37 PolarHBondContact NE1-SG 2.71Å |
| 28 | V | 53 | Low | 54.8 | Low | 106 Ų | 106 | 111.4 Ų | 111.4 | 64% | 0.642 | 58% | 0.58 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -72.7 | -14.2 | -174.4 | -161 | 0 | 0 | 0 | 0 | 112.5 | | |
| 29 | N | 55.2 | Low | 54.7 | Low | 123 Ų | 123 | 107.3 Ų | 107.3 | 66% | 0.658 | 57% | 0.569 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -110.4 | 10.5 | -175.9 | -63.6 | -69.9 | 0 | 0 | 0 | 113.6 | Y25 W27 P31 | Y25-N29 PolarHBondContact O-ND2 2.93Å; W27-N29 PolarHBondContact O-N 3.31Å; N29-P31 WeakPolarHBondContact O-CD 3.29Å |
| 30 | N | 51.7 | Low | 54.6 | Low | 65 Ų | 65 | 108.2 Ų | 108.2 | 35% | 0.348 | 57% | 0.571 | S | S | . | * | | | trans | -97.6 | 99.9 | 178.6 | -170.1 | -20.6 | 0 | 0 | 0 | 110.4 | W27 T32 L33 G34 | W27-N30 PolarHBondContact O-N 3.34Å; N30-T32 PolarHBondContact O-N 2.92Å; N30-T32 VanDerWaalsContact OD1-CB 3.29Å; N30-T32 WeakPolarHBondContact OD1-CB 3.49Å; N30-T32 PolarHBondContact OD1-N 2.83Å; N30-T32 VanDerWaalsContact OD1-N 3.14Å; N30-T32 PolarHBondContact OD1-OG1 2.9Å; N30-L33 HydrophobicContact CB-CB 3.97Å; N30-L33 PolarHBondContact O-N 3.25Å; N30-G34 PolarHBondContact O-N 3.17Å |
| 31 | P | 56.1 | Low | 54.3 | Low | 114 Ų | 114 | 108.5 Ų | 108.5 | 74% | 0.74 | 57% | 0.566 | S | S | * | * | H | α-helix | trans | -63.2 | -26.7 | -177.6 | 25.9 | -34.2 | 0 | 0 | 0 | 112.5 | N29 L33 | N29-P31 WeakPolarHBondContact O-CD 3.29Å; P31-L33 PolarHBondContact O-N 3.49Å |
| 32 | T | 57.2 | Low | 53.9 | Low | 119 Ų | 119 | 106.7 Ų | 106.7 | 73% | 0.73 | 56% | 0.555 | S | S | * | * | H | α-helix | trans | -71.9 | -14.7 | 176.4 | -0.5 | 0 | 0 | 0 | 0 | 113.8 | N30 | N30-T32 PolarHBondContact O-N 2.92Å; N30-T32 VanDerWaalsContact OD1-CB 3.29Å; N30-T32 WeakPolarHBondContact OD1-CB 3.49Å; N30-T32 PolarHBondContact OD1-N 2.83Å; N30-T32 VanDerWaalsContact OD1-N 3.14Å; N30-T32 PolarHBondContact OD1-OG1 2.9Å |
| 33 | L | 55.5 | Low | 53.3 | Low | 31 Ų | 31 | 109.7 Ų | 109.7 | 16% | 0.162 | 56% | 0.56 | C | S | . | * | H | α-helix | trans | -109.4 | -15.1 | -176.3 | -152 | 144 | 0 | 0 | 0 | 112.3 | W27 N30 P31 E35 F36 C37 | W27-L33 HydrophobicContact CD2-CD1 4.41Å; W27-L33 HydrophobicContact CD2-CD2 3.74Å; W27-L33 HydrophobicContact CE3-CD1 4.08Å; W27-L33 HydrophobicContact CE3-CD2 4.23Å; W27-L33 HydrophobicContact CG-CD2 4.4Å; W27-L33 HydrophobicContact CH2-CD1 3.62Å; W27-L33 HydrophobicContact CH2-CD2 3.64Å; W27-L33 HydrophobicContact CH2-CG 4.22Å; W27-L33 HydrophobicContact CZ2-CD1 4.01Å; W27-L33 HydrophobicContact CZ2-CD2 3.07Å; W27-L33 HydrophobicContact CZ2-CG 4.11Å; W27-L33 HydrophobicContact CZ3-CD1 3.65Å; W27-L33 HydrophobicContact CZ3-CD2 4.17Å; W27-L33 VanDerWaalsContact NE1-CD2 3.31Å; N30-L33 HydrophobicContact CB-CB 3.97Å; N30-L33 PolarHBondContact O-N 3.25Å; P31-L33 PolarHBondContact O-N 3.49Å; L33-E35 PolarHBondContact O-N 2.82Å; L33-F36 HydrophobicContact CG-CB 4.35Å; L33-F36 PolarHBondContact O-N 3.01Å; L33-C37 VanDerWaalsContact CD2-SG 3.56Å; L33-C37 PolarHBondContact O-N 3.36Å |
| 34 | G | 56.3 | Low | 52.9 | Low | 23 Ų | 23 | 109.6 Ų | 109.6 | 24% | 0.237 | 57% | 0.567 | C | S | . | * | H | α-helix | trans | -49.9 | -47.7 | 166.1 | 0 | 0 | 0 | 0 | 0 | 111.3 | N30 F36 C37 F38 | N30-G34 PolarHBondContact O-N 3.17Å; G34-F36 VanDerWaalsContact C-N 3.29Å; G34-F36 PolarHBondContact O-N 3.14Å; G34-C37 PolarHBondContact O-N 3.31Å; G34-F38 VanDerWaalsContact C-CD2 3.46Å; G34-F38 WeakPolarHBondContact O-CB 3.11Å; G34-F38 WeakPolarHBondContact O-CD2 3.41Å; G34-F38 WeakPolarHBondContact O-CG 2.86Å; G34-F38 PolarHBondContact O-N 3.2Å |
| 35 | E | 52.4 | Low | 52.4 | Low | 163 Ų | 163 | 114.3 Ų | 114.3 | 76% | 0.762 | 59% | 0.589 | S | S | * | * | H | α-helix | trans | -62.3 | -34.2 | 178.5 | -57.6 | -105.4 | 144.2 | 0 | 0 | 112.7 | L33 A39 | L33-E35 PolarHBondContact O-N 2.82Å; E35-A39 WeakPolarHBondContact O-CB 3.32Å; E35-A39 PolarHBondContact O-N 2.62Å |
| 36 | F | 49 | Very low | 52.5 | Low | 124 Ų | 124 | 112.3 Ų | 112.3 | 54% | 0.544 | 59% | 0.59 | S | S | . | * | H | α-helix | trans | -76.1 | -37.3 | 178.2 | -159.3 | -104.7 | 0 | 0 | 0 | 112 | L33 G34 M40 | L33-F36 HydrophobicContact CG-CB 4.35Å; L33-F36 PolarHBondContact O-N 3.01Å; G34-F36 VanDerWaalsContact C-N 3.29Å; G34-F36 PolarHBondContact O-N 3.14Å; F36-M40 HydrophobicContact CD1-CE 3.91Å; F36-M40 HydrophobicContact CE1-CE 3.16Å; F36-M40 HydrophobicContact CE1-SD 4.24Å; F36-M40 HydrophobicContact CZ-CE 3.52Å; F36-M40 WeakPolarHBondContact O-CB 3.22Å; F36-M40 PolarHBondContact O-N 3.19Å |
| 37 | C | 53.4 | Low | 52.6 | Low | 32 Ų | 32 | 112 Ų | 112 | 22% | 0.216 | 60% | 0.597 | C | S | . | * | H | α-helix | trans | -70.7 | -37.1 | 172.2 | -73.4 | 0 | 0 | 0 | 0 | 112.2 | W27 L33 G34 I41 | W27-C37 PolarHBondContact NE1-SG 2.71Å; L33-C37 VanDerWaalsContact CD2-SG 3.56Å; L33-C37 PolarHBondContact O-N 3.36Å; G34-C37 PolarHBondContact O-N 3.31Å; C37-I41 HydrophobicContact CB-CD1 4.32Å; C37-I41 WeakPolarHBondContact O-CA 3.14Å; C37-I41 WeakPolarHBondContact O-CB 3.19Å; C37-I41 VanDerWaalsContact O-CD1 3.31Å; C37-I41 WeakPolarHBondContact O-CD1 3.31Å; C37-I41 WeakPolarHBondContact O-CG1 3.25Å; C37-I41 PolarHBondContact O-N 2.73Å |
| 38 | F | 49.2 | Very low | 52.2 | Low | 171 Ų | 171 | 111 Ų | 111 | 75% | 0.75 | 62% | 0.617 | S | S | * | * | H | α-helix | trans | -72.7 | -27.6 | 175.6 | -71 | -63.2 | 0 | 0 | 0 | 112.8 | G34 | G34-F38 VanDerWaalsContact C-CD2 3.46Å; G34-F38 WeakPolarHBondContact O-CB 3.11Å; G34-F38 WeakPolarHBondContact O-CD2 3.41Å; G34-F38 WeakPolarHBondContact O-CG 2.86Å; G34-F38 PolarHBondContact O-N 3.2Å |
| 39 | A | 52.3 | Low | 52 | Low | 76 Ų | 76 | 111 Ų | 111 | 63% | 0.628 | 62% | 0.622 | S | S | * | * | H | α-helix | trans | -81.5 | -34.4 | 172.8 | 0 | 0 | 0 | 0 | 0 | 113.5 | E35 G42 | E35-A39 WeakPolarHBondContact O-CB 3.32Å; E35-A39 PolarHBondContact O-N 2.62Å; A39-G42 WeakPolarHBondContact O-CA 3.43Å; A39-G42 PolarHBondContact O-N 3.11Å |
| 40 | M | 54.2 | Low | 51.8 | Low | 132 Ų | 132 | 115 Ų | 115 | 65% | 0.65 | 63% | 0.633 | S | S | * | * | H | α-helix | trans | -83.7 | -29.4 | 179 | -171.6 | 172 | -72.1 | 0 | 0 | 112.9 | F36 G42 | F36-M40 HydrophobicContact CD1-CE 3.91Å; F36-M40 HydrophobicContact CE1-CE 3.16Å; F36-M40 HydrophobicContact CE1-SD 4.24Å; F36-M40 HydrophobicContact CZ-CE 3.52Å; F36-M40 WeakPolarHBondContact O-CB 3.22Å; F36-M40 PolarHBondContact O-N 3.19Å; M40-G42 PolarHBondContact O-N 2.84Å |
| 41 | I | 53.3 | Low | 52 | Low | 116 Ų | 116 | 117.2 Ų | 117.2 | 60% | 0.595 | 65% | 0.654 | S | S | * | * | S | Bend | trans | -82.2 | 49.8 | 159.5 | -54.1 | 161.2 | 0 | 0 | 0 | 106.8 | C37 R43 | C37-I41 HydrophobicContact CB-CD1 4.32Å; C37-I41 WeakPolarHBondContact O-CA 3.14Å; C37-I41 WeakPolarHBondContact O-CB 3.19Å; C37-I41 VanDerWaalsContact O-CD1 3.31Å; C37-I41 WeakPolarHBondContact O-CD1 3.31Å; C37-I41 WeakPolarHBondContact O-CG1 3.25Å; C37-I41 PolarHBondContact O-N 2.73Å; I41-R43 PolarHBondContact O-N 3.2Å |
| 42 | G | 46.9 | Very low | 52 | Low | 47 Ų | 47 | 119.1 Ų | 119.1 | 49% | 0.485 | 66% | 0.658 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -57.1 | 113.6 | -178 | 0 | 0 | 0 | 0 | 0 | 108.1 | A39 M40 A44 | A39-G42 WeakPolarHBondContact O-CA 3.43Å; A39-G42 PolarHBondContact O-N 3.11Å; M40-G42 PolarHBondContact O-N 2.84Å; G42-A44 PolarHBondContact O-N 3.24Å |
| 43 | R | 46.7 | Very low | 51.9 | Low | 231 Ų | 231 | 120 Ų | 120 | 87% | 0.872 | 66% | 0.662 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 21.4 | 66.3 | 169.4 | -59.3 | -159.5 | -165 | -163.5 | 7.1 | 112.2 | I41 D45 | I41-R43 PolarHBondContact O-N 3.2Å; R43-D45 PolarHBondContact O-N 3.22Å |
| 44 | A | 47.7 | Very low | 52 | Low | 71 Ų | 71 | 121.6 Ų | 121.6 | 59% | 0.587 | 69% | 0.687 | S | S | * | * | | | trans | -63.1 | 110 | 170.7 | 0 | 0 | 0 | 0 | 0 | 105.3 | G42 I46 | G42-A44 PolarHBondContact O-N 3.24Å; A44-I46 VanDerWaalsContact C-N 3.31Å; A44-I46 PolarHBondContact O-N 3.04Å |
| 45 | D | 50 | Low | 51.3 | Low | 156 Ų | 156 | 128.1 Ų | 128.1 | 83% | 0.834 | 72% | 0.722 | S | S | * | * | | | trans | -59.2 | 87.8 | -169.3 | -53.2 | -62.5 | 0 | 0 | 0 | 110.5 | R43 | R43-D45 PolarHBondContact O-N 3.22Š|
| 46 | I | 54.7 | Low | 51.2 | Low | 163 Ų | 163 | 123.7 Ų | 123.7 | 84% | 0.836 | 72% | 0.72 | S | S | * | * | | | trans | -86.7 | 117.5 | 168.3 | 37.3 | 175 | 0 | 0 | 0 | 108 | A44 | A44-I46 VanDerWaalsContact C-N 3.31Å; A44-I46 PolarHBondContact O-N 3.04Å |
| 47 | E | 53.6 | Low | 51.2 | Low | 191 Ų | 191 | 122.1 Ų | 122.1 | 89% | 0.893 | 73% | 0.729 | S | S | * | * | S | Bend | trans | 93.8 | 58.8 | 160.1 | -148.5 | 161.6 | -170.5 | 0 | 0 | 117.3 | | |
| 48 | G | 47.1 | Very low | 50.8 | Low | 76 Ų | 76 | 132.4 Ų | 132.4 | 78% | 0.784 | 76% | 0.764 | S | S | * | * | | | trans | -128.5 | 18.5 | 155.5 | 0 | 0 | 0 | 0 | 0 | 113.5 | K50 | G48-K50 PolarHBondContact O-N 3.33Å; G48-K50 VanDerWaalsContact O-N 3.16Å |
| 49 | S | 48.7 | Very low | 51 | Low | 107 Ų | 107 | 132.3 Ų | 132.3 | 75% | 0.748 | 77% | 0.77 | S | S | * | * | | | trans | -83 | 92 | 177.6 | 53.1 | 0 | 0 | 0 | 0 | 110.5 | S51 | S49-S51 PolarHBondContact O-N 2.89Š|
| 50 | K | 51.6 | Low | 51.1 | Low | 207 Ų | 207 | 134.2 Ų | 134.2 | 90% | 0.9 | 78% | 0.776 | S | S | * | * | | | trans | -60.3 | 88.1 | 178.8 | -154.4 | 173.1 | -171.3 | 176.7 | 0 | 111.6 | G48 N52 | G48-K50 PolarHBondContact O-N 3.33Å; G48-K50 VanDerWaalsContact O-N 3.16Å; K50-N52 PolarHBondContact O-N 2.82Å |
| 51 | S | 56.2 | Low | 50.7 | Low | 111 Ų | 111 | 136.1 Ų | 136.1 | 78% | 0.776 | 78% | 0.784 | S | S | * | * | | | trans | -81.3 | 99.7 | 169.4 | 52.5 | 0 | 0 | 0 | 0 | 110.3 | S49 V53 | S49-S51 PolarHBondContact O-N 2.89Å; S51-V53 PolarHBondContact O-N 3.25Å |
| 52 | N | 56.2 | Low | 50.2 | Low | 154 Ų | 154 | 135.4 Ų | 135.4 | 82% | 0.824 | 80% | 0.795 | S | S | * | * | | | trans | -84.3 | 85.4 | 165.1 | 167.7 | 31.8 | 0 | 0 | 0 | 108.7 | K50 | K50-N52 PolarHBondContact O-N 2.82Š|
| 53 | V | 55.5 | Low | 50.6 | Low | 137 Ų | 137 | 137.4 Ų | 137.4 | 83% | 0.83 | 80% | 0.801 | S | S | * | * | | | trans | -142.1 | 112.8 | 166.9 | 174.3 | 0 | 0 | 0 | 0 | 109.7 | S51 | S51-V53 PolarHBondContact O-N 3.25Š|
| 54 | G | 57.5 | Low | 50.4 | Low | 65 Ų | 65 | 136.7 Ų | 136.7 | 67% | 0.67 | 80% | 0.8 | S | S | * | * | | | trans | 66.9 | 87.6 | 141 | 0 | 0 | 0 | 0 | 0 | 118.1 | G56 | G54-G56 PolarHBondContact O-N 3.31Å; G54-G56 VanDerWaalsContact O-N 3.09Å |
| 55 | V | 40.3 | Very low | 51 | Low | 161 Ų | 161 | 139.1 Ų | 139.1 | 98% | 0.976 | 81% | 0.81 | S | S | * | * | S | Bend | trans | -56 | 108.2 | 156.8 | 174.1 | 0 | 0 | 0 | 0 | 108.3 | | |
| 56 | G | 51.9 | Low | 51 | Low | 70 Ų | 70 | 137.4 Ų | 137.4 | 72% | 0.722 | 81% | 0.809 | S | S | * | * | | | trans | 167.8 | 4.9 | 173.1 | 0 | 0 | 0 | 0 | 0 | 121.6 | G54 | G54-G56 PolarHBondContact O-N 3.31Å; G54-G56 VanDerWaalsContact O-N 3.09Å |
| 57 | A | 48.9 | Very low | 50.6 | Low | 90 Ų | 90 | 133.2 Ų | 133.2 | 74% | 0.744 | 81% | 0.806 | S | S | * | * | S | Bend | trans | -138.8 | 93.8 | 179.4 | 0 | 0 | 0 | 0 | 0 | 112.3 | L59 | A57-L59 PolarHBondContact O-N 2.99Š|
| 58 | W | 44.3 | Very low | 50.4 | Low | 248 Ų | 248 | 129.9 Ų | 129.9 | 94% | 0.939 | 80% | 0.795 | S | S | * | * | | | trans | 30.2 | 92.4 | 145 | -65.9 | 78.5 | 0 | 0 | 0 | 115.8 | P60 | W58-P60 WeakPolarHBondContact O-CD 3.09Š|
| 59 | L | 53.4 | Low | 50.2 | Low | 169 Ų | 169 | 136.5 Ų | 136.5 | 89% | 0.885 | 80% | 0.802 | S | S | * | * | | | trans | -58.1 | 114.1 | 160.7 | -103.8 | 142.1 | 0 | 0 | 0 | 108.4 | A57 Q61 | A57-L59 PolarHBondContact O-N 2.99Å; L59-Q61 PolarHBondContact O-N 3.47Å |
| 60 | P | 55.2 | Low | 50.2 | Low | 116 Ų | 116 | 135 Ų | 135 | 75% | 0.753 | 79% | 0.792 | S | S | * | * | | | trans | -67.9 | 118.6 | 166.1 | 28.3 | -29.3 | 0 | 0 | 0 | 107.2 | W58 A62 | W58-P60 WeakPolarHBondContact O-CD 3.09Å; P60-A62 PolarHBondContact O-N 2.98Å; P60-A62 VanDerWaalsContact O-N 3.11Å |
| 61 | Q | 44.9 | Very low | 49.5 | Very low | 173 Ų | 173 | 131.9 Ų | 131.9 | 81% | 0.808 | 79% | 0.785 | S | S | * | * | | | trans | -45.7 | 115.1 | 172.1 | -65.9 | 173 | -45.5 | 0 | 0 | 110.3 | L59 S63 | L59-Q61 PolarHBondContact O-N 3.47Å; Q61-S63 WeakPolarHBondContact CB-OG 3.1Å; Q61-S63 PolarHBondContact O-N 3.02Å |
| 62 | A | 43 | Very low | 48.4 | Very low | 101 Ų | 101 | 132.6 Ų | 132.6 | 84% | 0.835 | 79% | 0.785 | S | S | * | * | | | trans | -74.5 | 75.5 | 159.6 | 0 | 0 | 0 | 0 | 0 | 107.8 | P60 Y64 | P60-A62 PolarHBondContact O-N 2.98Å; P60-A62 VanDerWaalsContact O-N 3.11Å; A62-Y64 PolarHBondContact O-N 3.21Å |
| 63 | S | 54.7 | Low | 47.7 | Very low | 88 Ų | 88 | 130 Ų | 130 | 62% | 0.615 | 78% | 0.778 | S | S | * | * | | | trans | -69.7 | 110.3 | 172.8 | -49.6 | 0 | 0 | 0 | 0 | 108.6 | Q61 | Q61-S63 WeakPolarHBondContact CB-OG 3.1Å; Q61-S63 PolarHBondContact O-N 3.02Å |
| 64 | Y | 43.2 | Very low | 46.7 | Very low | 216 Ų | 216 | 129.6 Ų | 129.6 | 85% | 0.847 | 78% | 0.78 | S | S | * | * | | | trans | -61.5 | 132.2 | 167.1 | -98.4 | -98.7 | 0 | 0 | 0 | 109.4 | A62 C66 | A62-Y64 PolarHBondContact O-N 3.21Å; Y64-C66 PolarHBondContact O-N 3.3Å |
| 65 | P | 59.8 | Low | 45.9 | Very low | 123 Ų | 123 | 133.1 Ų | 133.1 | 80% | 0.799 | 78% | 0.782 | S | S | * | * | | | trans | -72.1 | 102.7 | 174.3 | 27.5 | -30 | 0 | 0 | 0 | 109.4 | G67 | P65-G67 PolarHBondContact O-N 3.07Š|
| 66 | C | 49.8 | Very low | 45.6 | Very low | 120 Ų | 120 | 134.4 Ų | 134.4 | 81% | 0.811 | 78% | 0.778 | S | S | * | * | | | trans | -69.1 | 100.9 | 160.1 | -176.2 | 0 | 0 | 0 | 0 | 108 | Y64 | Y64-C66 PolarHBondContact O-N 3.3Š|
| 67 | G | 47.4 | Very low | 45.2 | Very low | 75 Ų | 75 | 135.6 Ų | 135.6 | 77% | 0.773 | 78% | 0.775 | S | S | * | * | | | trans | -91.3 | 105.9 | 174.1 | 0 | 0 | 0 | 0 | 0 | 110.6 | P65 | P65-G67 PolarHBondContact O-N 3.07Š|
| 68 | N | 48.4 | Very low | 44.8 | Very low | 121 Ų | 121 | 135.8 Ų | 135.8 | 65% | 0.647 | 78% | 0.777 | S | S | * | * | | | trans | -100.6 | 119.2 | 179.6 | -150.1 | 25.1 | 0 | 0 | 0 | 108.7 | | |
| 69 | F | 43.9 | Very low | 44.7 | Very low | 215 Ų | 215 | 133.1 Ų | 133.1 | 94% | 0.943 | 77% | 0.771 | S | S | * | * | | | trans | -142.5 | 94.1 | 157.7 | -73.7 | -66.8 | 0 | 0 | 0 | 108.9 | | |
| 70 | S | 47.3 | Very low | 43.9 | Very low | 75 Ų | 75 | 130.8 Ų | 130.8 | 52% | 0.524 | 77% | 0.77 | S | S | . | * | | | trans | -73.9 | 158.5 | 171.7 | -42.6 | 0 | 0 | 0 | 0 | 112.2 | | |
| 71 | D | 37.8 | Very low | 43.2 | Very low | 142 Ų | 142 | 135.6 Ų | 135.6 | 76% | 0.759 | 78% | 0.779 | S | S | * | * | | | trans | 86.5 | 121.7 | 139.1 | -57.4 | -29.5 | 0 | 0 | 0 | 121.3 | | |
| 72 | T | 33.5 | Very low | 42.9 | Very low | 126 Ų | 126 | 131.3 Ų | 131.3 | 77% | 0.773 | 78% | 0.781 | S | S | * | * | | | trans | 64.7 | 106.4 | 140.6 | 40.9 | 0 | 0 | 0 | 0 | 119.6 | | |
| 73 | S | 40.7 | Very low | 42.8 | Very low | 99 Ų | 99 | 131.9 Ų | 131.9 | 69% | 0.692 | 78% | 0.778 | S | S | * | * | | | | 175.4 | 132.1 | 100.6 | 43.9 | 0 | 0 | 0 | 0 | 111.3 | I75 | S73-I75 PolarHBondContact O-N 2.78Š|
| 74 | C | 35.1 | Very low | 42.4 | Very low | 129 Ų | 129 | 136.5 Ų | 136.5 | 87% | 0.872 | 79% | 0.794 | S | S | * | * | | | trans | -64.5 | 114.9 | 165.6 | 49.8 | 0 | 0 | 0 | 0 | 109.3 | | |
| 75 | I | 39.6 | Very low | 42.5 | Very low | 139 Ų | 139 | 129.7 Ų | 129.7 | 71% | 0.713 | 79% | 0.79 | S | S | * | * | | | trans | -108.6 | 93 | 160.9 | -74.1 | 175.9 | 0 | 0 | 0 | 106.6 | S73 S77 | S73-I75 PolarHBondContact O-N 2.78Å; I75-S77 PolarHBondContact O-N 2.93Å |
| 76 | E | 35.5 | Very low | 41.6 | Very low | 188 Ų | 188 | 131.6 Ų | 131.6 | 88% | 0.879 | 79% | 0.788 | S | S | * | * | | | trans | -61.9 | 93.6 | 157.5 | 179.5 | -169.1 | -168.5 | 0 | 0 | 107.9 | | |
| 77 | S | 43.7 | Very low | 41.2 | Very low | 95 Ų | 95 | 130.5 Ų | 130.5 | 66% | 0.664 | 79% | 0.787 | S | S | * | * | | | trans | -163.5 | 129.6 | 174.5 | -66.2 | 0 | 0 | 0 | 0 | 112.7 | I75 | I75-S77 PolarHBondContact O-N 2.93Š|
| 78 | A | 39.3 | Very low | 41 | Very low | 94 Ų | 94 | 133.6 Ų | 133.6 | 78% | 0.777 | 78% | 0.78 | S | S | * | * | S | Bend | trans | -46.5 | 139.1 | 167.5 | 0 | 0 | 0 | 0 | 0 | 112.2 | | |
| 79 | K | 41.6 | Very low | 40.9 | Very low | 191 Ų | 191 | 132.9 Ų | 132.9 | 83% | 0.83 | 79% | 0.791 | S | S | * | * | S | Bend | trans | 72.7 | 114 | 168.2 | -57.3 | 176 | 177.2 | 173 | 0 | 115.3 | | |
| 80 | S | 37.7 | Very low | 40.9 | Very low | 121 Ų | 121 | 127.1 Ų | 127.1 | 85% | 0.846 | 77% | 0.773 | S | S | * | * | | | trans | 67 | 116.7 | 156.6 | 67 | 0 | 0 | 0 | 0 | 118.3 | | |
| 81 | K | 40.4 | Very low | 40.9 | Very low | 217 Ų | 217 | 128.8 Ų | 128.8 | 94% | 0.943 | 79% | 0.785 | S | S | * | * | | | | 152 | 118.1 | 124.5 | -167.2 | 165.8 | -174.9 | 176.8 | 0 | 111.3 | | |
| 82 | G | 37.5 | Very low | 41.1 | Very low | 83 Ų | 83 | 128.2 Ų | 128.2 | 86% | 0.856 | 78% | 0.78 | S | S | * | * | | | trans | 112 | 81.4 | 157.7 | 0 | 0 | 0 | 0 | 0 | 116.9 | | |
| 83 | S | 42.9 | Very low | 41.8 | Very low | 112 Ų | 112 | 133.7 Ų | 133.7 | 78% | 0.783 | 79% | 0.787 | S | S | * | * | | | trans | -133.2 | 120.2 | 160.8 | 60.7 | 0 | 0 | 0 | 0 | 108.8 | | |
| 84 | I | 45.4 | Very low | 41.9 | Very low | 185 Ų | 185 | 134 Ų | 134 | 95% | 0.949 | 79% | 0.785 | S | S | * | * | | | trans | -159.2 | 101 | 155.2 | -95.3 | 145.1 | 0 | 0 | 0 | 104.8 | | |
| 85 | G | 44.4 | Very low | 42 | Very low | 74 Ų | 74 | 131.7 Ų | 131.7 | 76% | 0.763 | 78% | 0.783 | S | S | * | * | | | trans | 171.7 | 73.1 | -172.6 | 0 | 0 | 0 | 0 | 0 | 111.5 | A87 | G85-A87 PolarHBondContact O-N 2.98Š|
| 86 | H | 42.2 | Very low | 42.3 | Very low | 163 Ų | 163 | 130.7 Ų | 130.7 | 76% | 0.755 | 78% | 0.779 | S | S | * | * | | | trans | -34.1 | 95.3 | 178.6 | -163.9 | 88.3 | 0 | 0 | 0 | 116.4 | F88 | H86-F88 AromaticContact CE1-CD1 3.48Å; H86-F88 VanDerWaalsContact CE1-CD1 3.48Å; H86-F88 WeakPolarHBondContact CE1-CD1 3.46Å; H86-F88 AromaticContact CE1-CE1 3.13Å; H86-F88 WeakPolarHBondContact CE1-CE1 3.05Å; H86-F88 AromaticContact ND1-CD1 3.85Å; H86-F88 AromaticContact ND1-CE1 3.97Å; H86-F88 AromaticContact NE2-CD1 3.7Å; H86-F88 AromaticContact NE2-CE1 3.18Å; H86-F88 WeakPolarHBondContact NE2-CE1 3.47Å |
| 87 | A | 40.9 | Very low | 42.5 | Very low | 96 Ų | 96 | 129.6 Ų | 129.6 | 79% | 0.793 | 77% | 0.774 | S | S | * | * | | | trans | -132.2 | 88.9 | 155.8 | 0 | 0 | 0 | 0 | 0 | 106.9 | G85 | G85-A87 PolarHBondContact O-N 2.98Š|
| 88 | F | 43.5 | Very low | 42.5 | Very low | 141 Ų | 141 | 132.1 Ų | 132.1 | 62% | 0.618 | 78% | 0.78 | S | S | * | * | | | trans | -90.3 | 114.9 | 167.1 | 61.8 | -107.7 | 0 | 0 | 0 | 108.1 | H86 V90 | H86-F88 AromaticContact CE1-CD1 3.48Å; H86-F88 VanDerWaalsContact CE1-CD1 3.48Å; H86-F88 WeakPolarHBondContact CE1-CD1 3.46Å; H86-F88 AromaticContact CE1-CE1 3.13Å; H86-F88 WeakPolarHBondContact CE1-CE1 3.05Å; H86-F88 AromaticContact ND1-CD1 3.85Å; H86-F88 AromaticContact ND1-CE1 3.97Å; H86-F88 AromaticContact NE2-CD1 3.7Å; H86-F88 AromaticContact NE2-CE1 3.18Å; H86-F88 WeakPolarHBondContact NE2-CE1 3.47Å; F88-V90 HydrophobicContact CB-CG2 4.04Å; F88-V90 HydrophobicContact CD2-CB 3.99Å; F88-V90 HydrophobicContact CD2-CG2 3.28Å; F88-V90 HydrophobicContact CE2-CB 4.47Å; F88-V90 HydrophobicContact CE2-CG2 4Å; F88-V90 HydrophobicContact CG-CG2 3.96Å; F88-V90 PolarHBondContact O-N 2.81Å |
| 89 | A | 45.1 | Very low | 42.6 | Very low | 106 Ų | 106 | 135.9 Ų | 135.9 | 88% | 0.876 | 78% | 0.781 | S | S | * | * | | | trans | -76.8 | 110.7 | 153.6 | 0 | 0 | 0 | 0 | 0 | 106.1 | | |
| 90 | V | 44.4 | Very low | 42.3 | Very low | 93 Ų | 93 | 132.4 Ų | 132.4 | 56% | 0.564 | 78% | 0.776 | S | S | * | * | | | trans | -108.7 | 107.8 | 174 | 169.9 | 0 | 0 | 0 | 0 | 108.3 | F88 I92 | F88-V90 HydrophobicContact CB-CG2 4.04Å; F88-V90 HydrophobicContact CD2-CB 3.99Å; F88-V90 HydrophobicContact CD2-CG2 3.28Å; F88-V90 HydrophobicContact CE2-CB 4.47Å; F88-V90 HydrophobicContact CE2-CG2 4Å; F88-V90 HydrophobicContact CG-CG2 3.96Å; F88-V90 PolarHBondContact O-N 2.81Å; V90-I92 HydrophobicContact CG1-CD1 4.26Å; V90-I92 HydrophobicContact CG1-CG1 3.51Å; V90-I92 PolarHBondContact O-N 2.88Å |
| 91 | S | 48.1 | Very low | 42.5 | Very low | 110 Ų | 110 | 130.6 Ų | 130.6 | 77% | 0.769 | 78% | 0.776 | S | S | * | * | | | trans | -82.5 | 98.8 | 165.6 | 70 | 0 | 0 | 0 | 0 | 108.9 | R93 | S91-R93 PolarHBondContact O-N 3.05Š|
| 92 | I | 41.6 | Very low | 42.7 | Very low | 130 Ų | 130 | 129.3 Ų | 129.3 | 67% | 0.667 | 77% | 0.771 | S | S | * | * | | | trans | -81.7 | 105.2 | 173 | -45 | -178.3 | 0 | 0 | 0 | 108.2 | V90 T94 | V90-I92 HydrophobicContact CG1-CD1 4.26Å; V90-I92 HydrophobicContact CG1-CG1 3.51Å; V90-I92 PolarHBondContact O-N 2.88Å; I92-T94 VanDerWaalsContact C-N 3.28Å; I92-T94 WeakPolarHBondContact CG2-OG1 3.24Å; I92-T94 PolarHBondContact O-N 2.97Å; I92-T94 VanDerWaalsContact O-N 3.17Å |
| 93 | R | 47.8 | Very low | 42.9 | Very low | 241 Ų | 241 | 129.6 Ų | 129.6 | 91% | 0.909 | 76% | 0.759 | S | S | * | * | | | trans | -79.8 | 79.4 | 162.1 | -70.3 | -175.7 | 170.7 | -151.3 | -1.9 | 108.1 | S91 G95 | S91-R93 PolarHBondContact O-N 3.05Å; R93-G95 VanDerWaalsContact C-N 3.29Å; R93-G95 PolarHBondContact O-N 2.8Å |
| 94 | T | 44.1 | Very low | 43.2 | Very low | 106 Ų | 106 | 129.3 Ų | 129.3 | 65% | 0.65 | 76% | 0.755 | S | S | * | * | | | trans | -78 | 83.6 | 174.3 | -49.6 | 0 | 0 | 0 | 0 | 109.7 | I92 | I92-T94 VanDerWaalsContact C-N 3.28Å; I92-T94 WeakPolarHBondContact CG2-OG1 3.24Å; I92-T94 PolarHBondContact O-N 2.97Å; I92-T94 VanDerWaalsContact O-N 3.17Å |
| 95 | G | 37 | Very low | 43.3 | Very low | 81 Ų | 81 | 129.4 Ų | 129.4 | 84% | 0.835 | 75% | 0.748 | S | S | * | * | | | trans | -94.3 | 77.8 | 158.8 | 0 | 0 | 0 | 0 | 0 | 109.5 | R93 | R93-G95 VanDerWaalsContact C-N 3.29Å; R93-G95 PolarHBondContact O-N 2.8Å |
| 96 | N | 45.2 | Very low | 43.3 | Very low | 118 Ų | 118 | 129.2 Ų | 129.2 | 63% | 0.631 | 74% | 0.74 | S | S | * | * | S | Bend | trans | -171.9 | 117.5 | 158.9 | -172.3 | 2.8 | 0 | 0 | 0 | 108.5 | | |
| 97 | Q | 40.7 | Very low | 43.5 | Very low | 164 Ų | 164 | 128.1 Ų | 128.1 | 77% | 0.766 | 75% | 0.747 | S | S | * | * | S | Bend | trans | -70.6 | 133.5 | 179.7 | -63.7 | -167.3 | -26.2 | 0 | 0 | 109.7 | | |
| 98 | N | 43.5 | Very low | 44 | Very low | 149 Ų | 149 | 126.1 Ų | 126.1 | 80% | 0.797 | 74% | 0.736 | S | S | * | * | S | Bend | trans | 88.7 | 44.8 | 165.9 | -42.1 | -40.9 | 0 | 0 | 0 | 118.4 | | |
| 99 | Q | 40.7 | Very low | 43.9 | Very low | 172 Ų | 172 | 128.1 Ų | 128.1 | 80% | 0.804 | 75% | 0.747 | S | S | * | * | | | trans | -145 | 113 | 156.6 | -65.5 | -166.6 | 50.3 | 0 | 0 | 112.5 | | |
| 100 | V | 34.3 | Very low | 43.6 | Very low | 119 Ų | 119 | 130.3 Ų | 130.3 | 72% | 0.721 | 74% | 0.743 | S | S | * | * | | | trans | 17.5 | 114.4 | 150.4 | 173.8 | 0 | 0 | 0 | 0 | 118.3 | F102 | V100-F102 HydrophobicContact CB-CE2 4.43Å; V100-F102 HydrophobicContact CG1-CD2 3.34Å; V100-F102 HydrophobicContact CG1-CE2 3.62Å; V100-F102 HydrophobicContact CG1-CG 4.41Å; V100-F102 HydrophobicContact CG2-CE2 4.03Å |
| 101 | G | 43.7 | Very low | 43.4 | Very low | 83 Ų | 83 | 130 Ų | 130 | 86% | 0.856 | 75% | 0.745 | S | S | * | * | | | trans | -132.3 | 87.7 | 156.5 | 0 | 0 | 0 | 0 | 0 | 109.7 | | |
| 102 | F | 43.6 | Very low | 43.1 | Very low | 189 Ų | 189 | 130.2 Ų | 130.2 | 83% | 0.829 | 74% | 0.741 | S | S | * | * | | | trans | -82.3 | 116 | 174.4 | -73.2 | -73.7 | 0 | 0 | 0 | 109.8 | V100 | V100-F102 HydrophobicContact CB-CE2 4.43Å; V100-F102 HydrophobicContact CG1-CD2 3.34Å; V100-F102 HydrophobicContact CG1-CE2 3.62Å; V100-F102 HydrophobicContact CG1-CG 4.41Å; V100-F102 HydrophobicContact CG2-CE2 4.03Å |
| 103 | C | 42.2 | Very low | 43 | Very low | 89 Ų | 89 | 131 Ų | 131 | 60% | 0.601 | 75% | 0.746 | S | S | * | * | | | trans | -99.3 | 115.7 | 165.1 | -179 | 0 | 0 | 0 | 0 | 108.1 | F105 | C103-F105 PolarHBondContact O-N 3.07Å; C103-F105 VanDerWaalsContact O-N 3.07Å |
| 104 | P | 49.1 | Very low | 42.8 | Very low | 107 Ų | 107 | 122.4 Ų | 122.4 | 70% | 0.695 | 73% | 0.726 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -76.4 | 11 | -171.6 | 27.1 | -30.5 | 0 | 0 | 0 | 115.2 | | |
| 105 | F | 48.1 | Very low | 42.9 | Very low | 186 Ų | 186 | 124.8 Ų | 124.8 | 82% | 0.816 | 73% | 0.73 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -131.4 | 14.1 | -173.8 | -62 | -71.3 | 0 | 0 | 0 | 115.2 | C103 | C103-F105 PolarHBondContact O-N 3.07Å; C103-F105 VanDerWaalsContact O-N 3.07Å |
| 106 | A | 44.5 | Very low | 43.3 | Very low | 70 Ų | 70 | 128.4 Ų | 128.4 | 58% | 0.579 | 73% | 0.729 | S | S | * | * | S | Bend | trans | -114.9 | 117.9 | 171.7 | 0 | 0 | 0 | 0 | 0 | 109.6 | G108 | A106-G108 VanDerWaalsContact C-N 3.32Å; A106-G108 PolarHBondContact O-N 3.38Å |
| 107 | P | 45.9 | Very low | 43.2 | Very low | 140 Ų | 140 | 129 Ų | 129 | 91% | 0.909 | 74% | 0.738 | S | S | * | * | | | trans | -65.3 | 93.7 | 169.4 | -13.2 | 27.3 | 0 | 0 | 0 | 108.6 | | |
| 108 | G | 51.6 | Low | 43.6 | Very low | 54 Ų | 54 | 126.7 Ų | 126.7 | 56% | 0.557 | 73% | 0.73 | S | S | * | * | | | trans | -93.3 | 130 | 174 | 0 | 0 | 0 | 0 | 0 | 109.7 | A106 I110 | A106-G108 VanDerWaalsContact C-N 3.32Å; A106-G108 PolarHBondContact O-N 3.38Å; G108-I110 VanDerWaalsContact O-CG1 3.27Å; G108-I110 WeakPolarHBondContact O-CG1 3.43Å; G108-I110 PolarHBondContact O-N 2.78Å |
| 109 | E | 40.9 | Very low | 43.6 | Very low | 183 Ų | 183 | 122.5 Ų | 122.5 | 86% | 0.855 | 72% | 0.721 | S | S | * | * | | | trans | -63.2 | 96.3 | 174.5 | -61.7 | 171.6 | 145.3 | 0 | 0 | 109.3 | S111 | E109-S111 PolarHBondContact O-N 2.91Š|
| 110 | I | 38.6 | Very low | 43.9 | Very low | 153 Ų | 153 | 123 Ų | 123 | 79% | 0.785 | 72% | 0.723 | S | S | * | * | | | trans | -77.2 | 69 | 177.2 | -22.5 | 172.7 | 0 | 0 | 0 | 108.2 | G108 V112 A114 | G108-I110 VanDerWaalsContact O-CG1 3.27Å; G108-I110 WeakPolarHBondContact O-CG1 3.43Å; G108-I110 PolarHBondContact O-N 2.78Å; I110-V112 PolarHBondContact O-N 2.84Å; I110-V112 VanDerWaalsContact O-N 3.17Å; I110-A114 HydrophobicContact CG2-CB 4.17Å |
| 111 | S | 40 | Very low | 44.4 | Very low | 87 Ų | 87 | 124.4 Ų | 124.4 | 61% | 0.608 | 73% | 0.726 | S | S | * | * | | | trans | -74.4 | 104 | -176.1 | -64.8 | 0 | 0 | 0 | 0 | 110.4 | E109 L113 | E109-S111 PolarHBondContact O-N 2.91Å; S111-L113 PolarHBondContact O-N 3.09Å |
| 112 | V | 42.4 | Very low | 44.2 | Very low | 113 Ų | 113 | 131.2 Ų | 131.2 | 69% | 0.685 | 73% | 0.726 | S | S | * | * | S | Bend | trans | 62.9 | -16.8 | 148.8 | -179.8 | 0 | 0 | 0 | 0 | 118.3 | I110 | I110-V112 PolarHBondContact O-N 2.84Å; I110-V112 VanDerWaalsContact O-N 3.17Å |
| 113 | L | 38.9 | Very low | 44 | Very low | 148 Ų | 148 | 127.2 Ų | 127.2 | 78% | 0.775 | 72% | 0.721 | S | S | * | * | S | Bend | trans | -90.9 | -27.5 | -174.2 | -151.1 | 85.3 | 0 | 0 | 0 | 113.5 | S111 E115 L116 | S111-L113 PolarHBondContact O-N 3.09Å; L113-E115 PolarHBondContact O-N 3.45Å; L113-L116 PolarHBondContact O-N 3.22Å |
| 114 | A | 43.9 | Very low | 44 | Very low | 60 Ų | 60 | 134 Ų | 134 | 50% | 0.496 | 74% | 0.735 | S | S | . | * | G | 310 helix | trans | -68.6 | -21.5 | 177 | 0 | 0 | 0 | 0 | 0 | 112.7 | I110 | I110-A114 HydrophobicContact CG2-CB 4.17Š|
| 115 | E | 45.6 | Very low | 43.8 | Very low | 156 Ų | 156 | 137.2 Ų | 137.2 | 73% | 0.729 | 75% | 0.745 | S | S | * | * | G | 310 helix | trans | -76.2 | -19.4 | -179.2 | -68.5 | -175.6 | 150.4 | 0 | 0 | 113.4 | L113 | L113-E115 PolarHBondContact O-N 3.45Š|
| 116 | L | 46 | Very low | 43.5 | Very low | 156 Ų | 156 | 133.7 Ų | 133.7 | 82% | 0.817 | 74% | 0.739 | S | S | * | * | G | 310 helix | trans | -93 | -7.1 | -173.9 | -137.3 | 121.4 | 0 | 0 | 0 | 114.4 | L113 | L113-L116 PolarHBondContact O-N 3.22Š|
| 117 | T | 43.6 | Very low | 43.8 | Very low | 132 Ų | 132 | 137.7 Ų | 137.7 | 81% | 0.81 | 75% | 0.75 | S | S | * | * | S | Bend | trans | -92.5 | -9.8 | 173.5 | -26.8 | 0 | 0 | 0 | 0 | 112.8 | G119 | T117-G119 VanDerWaalsContact C-N 3.28Å; T117-G119 PolarHBondContact O-N 3.02Å |
| 118 | L | 47.9 | Very low | 44.4 | Very low | 115 Ų | 115 | 136.3 Ų | 136.3 | 60% | 0.602 | 74% | 0.739 | S | S | * | * | | | trans | -91.3 | 35.8 | 174.3 | -86.9 | 160.7 | 0 | 0 | 0 | 112.6 | H120 L121 | L118-H120 PolarHBondContact O-N 2.91Å; L118-L121 PolarHBondContact O-N 3.35Å |
| 119 | G | 44.3 | Very low | 44.8 | Very low | 60 Ų | 60 | 138.8 Ų | 138.8 | 62% | 0.619 | 75% | 0.745 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -61.2 | 14.4 | 174.9 | 0 | 0 | 0 | 0 | 0 | 115.7 | T117 | T117-G119 VanDerWaalsContact C-N 3.28Å; T117-G119 PolarHBondContact O-N 3.02Å |
| 120 | H | 46.8 | Very low | 45.5 | Very low | 183 Ų | 183 | 136 Ų | 136 | 85% | 0.847 | 74% | 0.743 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -121.8 | -0.1 | 179.9 | -109.8 | 71.3 | 0 | 0 | 0 | 114.7 | L118 R122 | L118-H120 PolarHBondContact O-N 2.91Å; H120-R122 PolarHBondContact O-N 3.07Å |
| 121 | L | 43.8 | Very low | 46.4 | Very low | 149 Ų | 149 | 136.8 Ų | 136.8 | 78% | 0.78 | 74% | 0.743 | S | S | * | * | | | trans | -79.2 | 55.6 | 174.4 | -157.8 | 75.6 | 0 | 0 | 0 | 111.5 | L118 S123 | L118-L121 PolarHBondContact O-N 3.35Å; L121-S123 VanDerWaalsContact C-N 3.33Å; L121-S123 PolarHBondContact O-N 3.33Å |
| 122 | R | 40.2 | Very low | 46.6 | Very low | 225 Ų | 225 | 137.8 Ų | 137.8 | 85% | 0.849 | 75% | 0.751 | S | S | * | * | | | trans | -87.4 | 77.3 | 171.5 | -65.8 | -174 | 176 | -147 | -1.1 | 108.5 | H120 | H120-R122 PolarHBondContact O-N 3.07Š|
| 123 | S | 38.6 | Very low | 47 | Very low | 105 Ų | 105 | 138.5 Ų | 138.5 | 73% | 0.734 | 75% | 0.75 | S | S | * | * | | | trans | -143 | 103.7 | 156.5 | -75.3 | 0 | 0 | 0 | 0 | 107.4 | L121 L125 | L121-S123 VanDerWaalsContact C-N 3.33Å; L121-S123 PolarHBondContact O-N 3.33Å; S123-L125 PolarHBondContact O-N 3.3Å |
| 124 | R | 44.2 | Very low | 47.6 | Very low | 233 Ų | 233 | 137 Ų | 137 | 88% | 0.879 | 75% | 0.753 | S | S | * | * | | | trans | -58.9 | 101.1 | 170.6 | -70.4 | -179.9 | 174 | -175 | -2.7 | 107.2 | T126 | R124-T126 PolarHBondContact O-N 2.95Å; R124-T126 PolarHBondContact O-OG1 3.16Å; R124-T126 VanDerWaalsContact O-OG1 3.07Å |
| 125 | L | 44.8 | Very low | 48 | Very low | 174 Ų | 174 | 144.2 Ų | 144.2 | 91% | 0.911 | 77% | 0.767 | S | S | * | * | | | trans | -47.3 | 94 | 158.6 | -112.9 | 142.8 | 0 | 0 | 0 | 106.8 | S123 | S123-L125 PolarHBondContact O-N 3.3Š|
| 126 | T | 41 | Very low | 48.1 | Very low | 112 Ų | 112 | 142.2 Ų | 142.2 | 69% | 0.687 | 77% | 0.767 | S | S | * | * | | | trans | -98.1 | 118.1 | 171.2 | -45.9 | 0 | 0 | 0 | 0 | 103.7 | R124 V128 | R124-T126 PolarHBondContact O-N 2.95Å; R124-T126 PolarHBondContact O-OG1 3.16Å; R124-T126 VanDerWaalsContact O-OG1 3.07Å; T126-V128 PolarHBondContact O-N 3.33Å |
| 127 | D | 50.7 | Low | 48.3 | Very low | 153 Ų | 153 | 141.2 Ų | 141.2 | 82% | 0.818 | 76% | 0.763 | S | S | * | * | S | Bend | trans | -68.7 | 29 | -164.6 | -164.3 | 27.7 | 0 | 0 | 0 | 114.7 | | |
| 128 | V | 59.1 | Low | 48.2 | Very low | 111 Ų | 111 | 140.5 Ų | 140.5 | 67% | 0.673 | 76% | 0.758 | S | S | * | * | | | trans | -140.1 | 104.9 | -177.6 | -172.9 | 0 | 0 | 0 | 0 | 109.3 | T126 | T126-V128 PolarHBondContact O-N 3.33Š|
| 129 | P | 59.4 | Low | 48 | Very low | 106 Ų | 106 | 141.3 Ų | 141.3 | 69% | 0.688 | 77% | 0.768 | S | S | * | * | | | trans | -65.3 | 134.1 | 168.3 | 26.9 | -31.1 | 0 | 0 | 0 | 109 | Q131 | P129-Q131 PolarHBondContact O-N 2.82Š|
| 130 | P | 55.8 | Low | 47.9 | Very low | 126 Ų | 126 | 148 Ų | 148 | 82% | 0.818 | 78% | 0.78 | S | S | * | * | | | trans | -63.4 | 111.4 | 175.2 | 23.9 | -30.5 | 0 | 0 | 0 | 109.6 | S132 | P130-S132 PolarHBondContact O-N 3.43Š|
| 131 | Q | 56.6 | Low | 47.9 | Very low | 168 Ų | 168 | 142.6 Ų | 142.6 | 79% | 0.785 | 77% | 0.774 | S | S | * | * | | | trans | -65.4 | 129.4 | 173.8 | -89.6 | -176.1 | -89.6 | 0 | 0 | 111 | P129 N133 | P129-Q131 PolarHBondContact O-N 2.82Å; Q131-N133 PolarHBondContact O-N 3.3Å |
| 132 | S | 44.8 | Very low | 48 | Very low | 109 Ų | 109 | 141.4 Ų | 141.4 | 76% | 0.762 | 78% | 0.775 | S | S | * | * | | | trans | -92.2 | 54.7 | -170.7 | 58.9 | 0 | 0 | 0 | 0 | 113.7 | P130 | P130-S132 PolarHBondContact O-N 3.43Š|
| 133 | N | 50.1 | Low | 48.2 | Very low | 127 Ų | 127 | 138.1 Ų | 138.1 | 68% | 0.679 | 78% | 0.775 | S | S | * | * | | | trans | -133.5 | 19.7 | -172.7 | -59 | -25.2 | 0 | 0 | 0 | 116.1 | Q131 | Q131-N133 PolarHBondContact O-N 3.3Š|
| 134 | S | 52.1 | Low | 48.6 | Very low | 118 Ų | 118 | 144 Ų | 144 | 83% | 0.825 | 78% | 0.781 | S | S | * | * | | | trans | -102.8 | 120.6 | 178.9 | -52.4 | 0 | 0 | 0 | 0 | 112 | | |
| 135 | R | 53.2 | Low | 48.5 | Very low | 211 Ų | 211 | 138.9 Ų | 138.9 | 80% | 0.796 | 78% | 0.778 | S | S | * | * | | | trans | -63.2 | 138.6 | -178.8 | -171.9 | 177.7 | 179.1 | 160.6 | -0 | 111.7 | D137 | R135-D137 PolarHBondContact O-N 3.15Å; R135-D137 VanDerWaalsContact O-N 3.13Å |
| 136 | P | 48.3 | Very low | 48.6 | Very low | 113 Ų | 113 | 134 Ų | 134 | 73% | 0.734 | 77% | 0.77 | S | S | * | * | | | trans | -84.2 | 91.5 | -179.2 | 32.7 | -29.8 | 0 | 0 | 0 | 109.7 | T138 | P136-T138 PolarHBondContact O-N 3.13Å; P136-T138 VanDerWaalsContact O-N 3.15Å |
| 137 | D | 49 | Very low | 48.9 | Very low | 136 Ų | 136 | 140 Ų | 140 | 73% | 0.727 | 78% | 0.78 | S | S | * | * | | | trans | -79.3 | 104.4 | 174.2 | -80.6 | -16.2 | 0 | 0 | 0 | 110.5 | R135 V139 | R135-D137 PolarHBondContact O-N 3.15Å; R135-D137 VanDerWaalsContact O-N 3.13Å; D137-V139 PolarHBondContact O-N 3.13Å |
| 138 | T | 40.9 | Very low | 48.6 | Very low | 116 Ų | 116 | 141.2 Ų | 141.2 | 71% | 0.712 | 78% | 0.78 | S | S | * | * | | | trans | -67.5 | 102 | 172.2 | -59.8 | 0 | 0 | 0 | 0 | 109.5 | P136 | P136-T138 PolarHBondContact O-N 3.13Å; P136-T138 VanDerWaalsContact O-N 3.15Å |
| 139 | V | 43.7 | Very low | 47.9 | Very low | 133 Ų | 133 | 143.2 Ų | 143.2 | 81% | 0.806 | 79% | 0.786 | S | S | * | * | | | trans | -146.9 | 107.4 | 157.5 | 178.1 | 0 | 0 | 0 | 0 | 109.5 | D137 | D137-V139 PolarHBondContact O-N 3.13Š|
| 140 | F | 43.1 | Very low | 47 | Very low | 199 Ų | 199 | 142.1 Ų | 142.1 | 87% | 0.873 | 79% | 0.786 | S | S | * | * | | | trans | -60.3 | 136 | 165.2 | -71 | -97.6 | 0 | 0 | 0 | 110.5 | | |
| 141 | G | 46.6 | Very low | 46.2 | Very low | 70 Ų | 70 | 144.5 Ų | 144.5 | 72% | 0.722 | 79% | 0.791 | S | S | * | * | | | trans | -177.2 | 107.9 | 171.5 | 0 | 0 | 0 | 0 | 0 | 112.3 | | |
| 142 | P | 45 | Very low | 45.2 | Very low | 124 Ų | 124 | 143.1 Ų | 143.1 | 81% | 0.805 | 79% | 0.788 | S | S | * | * | | | trans | -88.7 | 128.1 | -173.9 | 34.1 | -28.7 | 0 | 0 | 0 | 110.6 | | |
| 143 | D | 44.4 | Very low | 45.1 | Very low | 156 Ų | 156 | 147.9 Ų | 147.9 | 83% | 0.834 | 79% | 0.79 | S | S | * | * | | | trans | 174.1 | 143.3 | 133.4 | -113.7 | -39.8 | 0 | 0 | 0 | 113.7 | | |
| 144 | R | 48.4 | Very low | 44.6 | Very low | 229 Ų | 229 | 148.3 Ų | 148.3 | 86% | 0.864 | 80% | 0.796 | S | S | * | * | | | trans | 85.6 | 143.8 | 159.4 | -77.2 | -173.5 | 166.8 | 163.4 | -1.9 | 121.7 | | |
| 145 | P | 41.2 | Very low | 44 | Very low | 125 Ų | 125 | 149.9 Ų | 149.9 | 81% | 0.812 | 80% | 0.795 | S | S | * | * | | | trans | -110.2 | 114.5 | -138.1 | 30.3 | -13.5 | 0 | 0 | 0 | 111.9 | | |
| 146 | G | 47.7 | Very low | 43.2 | Very low | 72 Ų | 72 | 147 Ų | 147 | 74% | 0.742 | 80% | 0.795 | S | S | * | * | | | trans | -109.6 | 88 | 176 | 0 | 0 | 0 | 0 | 0 | 111.6 | H148 | G146-H148 PolarHBondContact O-N 3.44Š|
| 147 | R | 46.6 | Very low | 43.1 | Very low | 238 Ų | 238 | 148.4 Ų | 148.4 | 90% | 0.898 | 80% | 0.801 | S | S | * | * | | | trans | -0.8 | 102.1 | 144.3 | 49.4 | -179.5 | 77.5 | -146.1 | 1.8 | 115.9 | | |
| 148 | H | 45 | Very low | 42.7 | Very low | 179 Ų | 179 | 146.7 Ų | 146.7 | 83% | 0.829 | 80% | 0.798 | S | S | * | * | | | | -170.7 | 135.7 | 119.6 | -152.3 | -122.7 | 0 | 0 | 0 | 110 | G146 | G146-H148 PolarHBondContact O-N 3.44Š|
| 149 | L | 45.1 | Very low | 42.7 | Very low | 152 Ų | 152 | 147.5 Ų | 147.5 | 80% | 0.796 | 81% | 0.805 | S | S | * | * | | | trans | -64.2 | 141.1 | -166.2 | -76 | 101.8 | 0 | 0 | 0 | 114.1 | | |
| 150 | A | 39.5 | Very low | 42.8 | Very low | 83 Ų | 83 | 148 Ų | 148 | 69% | 0.686 | 81% | 0.808 | S | S | * | * | | | trans | 41 | 125.8 | 131.7 | 0 | 0 | 0 | 0 | 0 | 118.3 | | |
| 151 | L | 39.5 | Very low | 42.7 | Very low | 176 Ų | 176 | 143.1 Ų | 143.1 | 92% | 0.921 | 81% | 0.805 | S | S | * | * | | | | 175.4 | 65 | 126.2 | -87.1 | -174.6 | 0 | 0 | 0 | 109.3 | | |
| 152 | L | 35.5 | Very low | 42.2 | Very low | 139 Ų | 139 | 142.9 Ų | 142.9 | 73% | 0.728 | 80% | 0.803 | S | S | * | * | | | trans | -127.9 | 148.1 | 159.4 | -94 | 153.5 | 0 | 0 | 0 | 105.5 | | |
| 153 | R | 41.5 | Very low | 42 | Very low | 210 Ų | 210 | 145.4 Ų | 145.4 | 79% | 0.792 | 80% | 0.803 | S | S | * | * | | | trans | 85.7 | 114.4 | -171.2 | -30 | -35.4 | 168.1 | -160.3 | -2 | 110 | | |
| 154 | V | 40.3 | Very low | 41.6 | Very low | 135 Ų | 135 | 142.9 Ų | 142.9 | 82% | 0.818 | 80% | 0.804 | S | S | * | * | | | | -164.5 | 104.5 | 67.4 | 169.1 | 0 | 0 | 0 | 0 | 106 | | |
| 155 | L | 39.3 | Very low | 41.3 | Very low | 152 Ų | 152 | 136.7 Ų | 136.7 | 80% | 0.796 | 80% | 0.796 | S | S | * | * | | | | 38.7 | 117 | 91.8 | -62.2 | -176.4 | 0 | 0 | 0 | 116.4 | | |
| 156 | D | 36.7 | Very low | 41.4 | Very low | 151 Ų | 151 | 141.9 Ų | 141.9 | 81% | 0.807 | 80% | 0.799 | S | S | * | * | | | trans | 56.3 | 99.5 | 152.4 | -84.6 | -42.1 | 0 | 0 | 0 | 120.4 | | |
| 157 | V | 45.7 | Very low | 40.8 | Very low | 141 Ų | 141 | 142.3 Ų | 142.3 | 86% | 0.855 | 80% | 0.804 | S | S | * | * | | | trans | -147.3 | 119.6 | 139.7 | -177.8 | 0 | 0 | 0 | 0 | 109.4 | | |
| 158 | P | 41.4 | Very low | 40.6 | Very low | 101 Ų | 101 | 138.6 Ų | 138.6 | 66% | 0.656 | 80% | 0.801 | S | S | * | * | | | trans | -82.8 | 163.4 | 176.3 | 33.2 | -32.6 | 0 | 0 | 0 | 112.5 | | |
| 159 | P | 41.2 | Very low | 40.1 | Very low | 132 Ų | 132 | 136.2 Ų | 136.2 | 86% | 0.857 | 80% | 0.803 | S | S | * | * | | | trans | -87.6 | 119.3 | -167 | 33.7 | -30 | 0 | 0 | 0 | 111.3 | | |
| 160 | T | 44.9 | Very low | 40.1 | Very low | 143 Ų | 143 | 135.4 Ų | 135.4 | 88% | 0.877 | 80% | 0.804 | S | S | * | * | | | trans | -93 | 113 | 173.2 | -43 | 0 | 0 | 0 | 0 | 110.1 | | |
| 161 | A | 41 | Very low | 40.2 | Very low | 97 Ų | 97 | 141.3 Ų | 141.3 | 80% | 0.802 | 82% | 0.815 | S | S | * | * | | | trans | -59.3 | 150.1 | 165.8 | 0 | 0 | 0 | 0 | 0 | 111.6 | | |
| 162 | G | 36.2 | Very low | 40.5 | Very low | 66 Ų | 66 | 138.9 Ų | 138.9 | 68% | 0.68 | 81% | 0.813 | S | S | * | * | | | trans | 130.9 | 120.1 | 151.2 | 0 | 0 | 0 | 0 | 0 | 115.6 | | |
| 163 | H | 40.9 | Very low | 40.8 | Very low | 176 Ų | 176 | 135.8 Ų | 135.8 | 82% | 0.815 | 81% | 0.814 | S | S | * | * | | | trans | 79.4 | 97.4 | 148.3 | -82.4 | -124.8 | 0 | 0 | 0 | 118.3 | S165 | H163-S165 PolarHBondContact O-N 3.37Š|
| 164 | A | 35.2 | Very low | 41 | Very low | 104 Ų | 104 | 131.8 Ų | 131.8 | 86% | 0.86 | 82% | 0.819 | S | S | * | * | | | trans | -41.4 | 121.4 | 138.8 | 0 | 0 | 0 | 0 | 0 | 110.1 | | |
| 165 | S | 43.7 | Very low | 41.2 | Very low | 99 Ų | 99 | 130.9 Ų | 130.9 | 69% | 0.692 | 82% | 0.815 | S | S | * | * | | | trans | -143.9 | 111.8 | 164 | -74.2 | 0 | 0 | 0 | 0 | 108.2 | H163 | H163-S165 PolarHBondContact O-N 3.37Š|
| 166 | R | 41.9 | Very low | 41.4 | Very low | 233 Ų | 233 | 135.8 Ų | 135.8 | 88% | 0.879 | 82% | 0.823 | S | S | * | * | | | trans | -36.1 | 132.4 | 169.3 | -69.9 | 167.6 | 155.1 | -165.7 | -7.6 | 111.1 | L168 | R166-L168 PolarHBondContact O-N 3.48Š|
| 167 | G | 35.9 | Very low | 42.2 | Very low | 81 Ų | 81 | 133.1 Ų | 133.1 | 84% | 0.835 | 82% | 0.823 | S | S | * | * | | | trans | -55.4 | 107.1 | 169.7 | 0 | 0 | 0 | 0 | 0 | 110.4 | | |
| 168 | L | 41.6 | Very low | 42.2 | Very low | 160 Ų | 160 | 131.8 Ų | 131.8 | 84% | 0.838 | 82% | 0.816 | S | S | * | * | | | trans | -75.4 | 124.2 | 169.1 | -90.8 | 124.9 | 0 | 0 | 0 | 109 | R166 | R166-L168 PolarHBondContact O-N 3.48Š|
| 169 | C | 35.2 | Very low | 42.7 | Very low | 129 Ų | 129 | 134.6 Ų | 134.6 | 87% | 0.872 | 83% | 0.825 | S | S | * | * | | | trans | -58 | 131.7 | 168.4 | -60.8 | 0 | 0 | 0 | 0 | 111.2 | | |
| 170 | T | 45.5 | Very low | 43 | Very low | 135 Ų | 135 | 135.7 Ų | 135.7 | 83% | 0.828 | 82% | 0.824 | S | S | * | * | | | trans | -106.4 | 123.9 | 167.3 | 51.2 | 0 | 0 | 0 | 0 | 110.6 | | |
| 171 | K | 40.3 | Very low | 43.1 | Very low | 208 Ų | 208 | 132.5 Ų | 132.5 | 90% | 0.904 | 82% | 0.819 | S | S | * | * | | | trans | -42.7 | 138.3 | 174.9 | -77.7 | 174.4 | 162.9 | -173.3 | 0 | 114.8 | | |
| 172 | S | 46.5 | Very low | 43.5 | Very low | 125 Ų | 125 | 136.7 Ų | 136.7 | 87% | 0.874 | 82% | 0.822 | S | S | * | * | | | trans | -172.5 | 128.2 | 130.1 | 56.7 | 0 | 0 | 0 | 0 | 111.4 | | |
| 173 | G | 43.1 | Very low | 44.2 | Very low | 74 Ų | 74 | 137.2 Ų | 137.2 | 76% | 0.763 | 82% | 0.82 | S | S | * | * | | | trans | 124.8 | 72.8 | 150.9 | 0 | 0 | 0 | 0 | 0 | 119.9 | | |
| 174 | S | 45 | Very low | 44.6 | Very low | 126 Ų | 126 | 134.5 Ų | 134.5 | 88% | 0.881 | 82% | 0.821 | S | S | * | * | | | trans | 72.8 | 151.7 | 138.6 | -71.4 | 0 | 0 | 0 | 0 | 123.1 | | |
| 175 | P | 43.4 | Very low | 45 | Very low | 116 Ų | 116 | 136.4 Ų | 136.4 | 75% | 0.753 | 82% | 0.816 | S | S | * | * | | | trans | -113.8 | 143.6 | -146.1 | 37.1 | -24 | 0 | 0 | 0 | 114.5 | | |
| 176 | R | 45 | Very low | 45.3 | Very low | 254 Ų | 254 | 142 Ų | 142 | 96% | 0.958 | 82% | 0.823 | S | S | * | * | | | trans | -147.1 | 127.5 | 149.2 | -84.1 | -162 | 168.5 | 167.9 | -3.9 | 110 | | |
| 177 | A | 52.5 | Low | 45.5 | Very low | 96 Ų | 96 | 135.6 Ų | 135.6 | 79% | 0.793 | 81% | 0.813 | S | S | * | * | | | trans | -99.9 | -168.8 | 178.2 | 0 | 0 | 0 | 0 | 0 | 110 | | |
| 178 | P | 46.5 | Very low | 46.6 | Very low | 112 Ų | 112 | 139.6 Ų | 139.6 | 73% | 0.727 | 81% | 0.808 | S | S | * | * | | | | -132.2 | 157.4 | -75.8 | 37.5 | -22.8 | 0 | 0 | 0 | 111.8 | | |
| 179 | L | 51.7 | Low | 47 | Very low | 160 Ų | 160 | 143 Ų | 143 | 84% | 0.838 | 81% | 0.809 | S | S | * | * | | | trans | -153 | 113.4 | 158.5 | -76.2 | -178.7 | 0 | 0 | 0 | 112 | | |
| 180 | D | 48.2 | Very low | 47.9 | Very low | 155 Ų | 155 | 146.6 Ų | 146.6 | 83% | 0.829 | 81% | 0.811 | S | S | * | * | | | trans | 50 | 133.8 | 135.9 | -54.6 | -35.4 | 0 | 0 | 0 | 123 | | |
| 181 | G | 46 | Very low | 48.2 | Very low | 76 Ų | 76 | 146.5 Ų | 146.5 | 78% | 0.784 | 81% | 0.81 | S | S | * | * | | | trans | 144.2 | 72.3 | 144.6 | 0 | 0 | 0 | 0 | 0 | 119.8 | | |
| 182 | H | 48.5 | Very low | 48.7 | Very low | 186 Ų | 186 | 149.7 Ų | 149.7 | 86% | 0.861 | 83% | 0.828 | S | S | * | * | | | trans | 50.9 | 109.8 | 134.5 | -127.8 | -82.4 | 0 | 0 | 0 | 122.9 | | |
| 183 | A | 51.1 | Low | 48.8 | Very low | 76 Ų | 76 | 151 Ų | 151 | 63% | 0.628 | 83% | 0.826 | S | S | * | * | | | trans | 30.4 | 132.1 | 135.2 | 0 | 0 | 0 | 0 | 0 | 122.3 | | |
| 184 | S | 50.8 | Low | 49.1 | Very low | 120 Ų | 120 | 155 Ų | 155 | 84% | 0.839 | 83% | 0.83 | S | S | * | * | | | | 174.2 | 141.8 | 94.8 | -75.3 | 0 | 0 | 0 | 0 | 113.4 | | |
| 185 | D | 42.7 | Very low | 49.3 | Very low | 143 Ų | 143 | 156.6 Ų | 156.6 | 77% | 0.765 | 83% | 0.827 | S | S | * | * | | | trans | -67.1 | 146.3 | -179.3 | -165.2 | 8.5 | 0 | 0 | 0 | 113.5 | | |
| 186 | R | 49.7 | Very low | 49.7 | Very low | 218 Ų | 218 | 159 Ų | 159 | 82% | 0.823 | 83% | 0.831 | S | S | * | * | | | trans | -165 | 90.3 | 157.1 | -115.7 | -179.3 | -94 | -142.1 | 2.1 | 111.2 | F188 | R186-F188 HydrophobicContact CB-CE2 4.45Å; R186-F188 HydrophobicContact CG-CE2 4.33Å |
| 187 | S | 45.7 | Very low | 50 | Low | 98 Ų | 98 | 153.1 Ų | 153.1 | 69% | 0.685 | 82% | 0.823 | S | S | * | * | | | trans | -76.5 | 134.7 | 161.4 | -177 | 0 | 0 | 0 | 0 | 110.3 | | |
| 188 | F | 59 | Low | 49.8 | Very low | 165 Ų | 165 | 156.9 Ų | 156.9 | 72% | 0.724 | 83% | 0.825 | S | S | * | * | | | trans | -117.2 | 117.9 | 163 | -73.3 | -82.4 | 0 | 0 | 0 | 108.7 | R186 | R186-F188 HydrophobicContact CB-CE2 4.45Å; R186-F188 HydrophobicContact CG-CE2 4.33Å |
| 189 | R | 51.6 | Low | 50 | Low | 230 Ų | 230 | 160.1 Ų | 160.1 | 87% | 0.868 | 83% | 0.832 | S | S | * | * | | | trans | -94.1 | 138.2 | 160.3 | -69.3 | -164.8 | -170.7 | -172.1 | 4.4 | 108.1 | | |
| 190 | F | 53.1 | Low | 49.9 | Very low | 205 Ų | 205 | 160.1 Ų | 160.1 | 90% | 0.899 | 83% | 0.832 | S | S | * | * | | | trans | -104.9 | 132.5 | 161.1 | -89.1 | -89.4 | 0 | 0 | 0 | 108.6 | | |
| 191 | T | 52.1 | Low | 50 | Low | 133 Ų | 133 | 160.5 Ų | 160.5 | 82% | 0.816 | 83% | 0.832 | S | S | * | * | | | trans | -118.2 | 122.3 | 172.3 | 15.8 | 0 | 0 | 0 | 0 | 107.3 | | |
| 192 | E | 50.2 | Low | 50.4 | Low | 276 Ų | 276 | 168.2 Ų | 168.2 | 100% | 1.29 | 84% | 0.836 | S | S | * | * | | | | -154.4 | 0 | 127.2 | -107.9 | -165.9 | 133.9 | 0 | 0 | 108.2 | | |