| 1 | G | 46.4 | Very low | 56.4 | Low | 131 Ų | 131 | 140.9 Ų | 140.9 | 100% | 1.351 | 80% | 0.803 | S | S | * | * | | | | 0 | 98.5 | 0 | 0 | 0 | 0 | 0 | 0 | 108.3 | K3 | G1-K3 PolarHBondContact O-N 2.86Š|
| 2 | T | 52.2 | Low | 56.7 | Low | 132 Ų | 132 | 138.9 Ų | 138.9 | 81% | 0.81 | 80% | 0.795 | S | S | * | * | | | trans | -84.1 | 110.6 | 179.9 | -49.8 | 0 | 0 | 0 | 0 | 107 | V4 | T2-V4 VanDerWaalsContact C-N 3.27Å; T2-V4 PolarHBondContact O-N 3.43Å |
| 3 | K | 60.5 | Low | 57.1 | Low | 207 Ų | 207 | 141.4 Ų | 141.4 | 90% | 0.9 | 80% | 0.803 | S | S | * | * | | | trans | -61.6 | 95.3 | 167.1 | -99.2 | -168.5 | 167.8 | -174.4 | 0 | 107 | G1 S5 | G1-K3 PolarHBondContact O-N 2.86Å; K3-S5 PolarHBondContact O-N 3.14Å; K3-S5 VanDerWaalsContact O-N 3.12Å |
| 4 | V | 57.5 | Low | 57 | Low | 128 Ų | 128 | 136.5 Ų | 136.5 | 78% | 0.776 | 80% | 0.8 | S | S | * | * | | | trans | -62.4 | 112.1 | 165.4 | 171.9 | 0 | 0 | 0 | 0 | 105.6 | T2 L6 | T2-V4 VanDerWaalsContact C-N 3.27Å; T2-V4 PolarHBondContact O-N 3.43Å; V4-L6 PolarHBondContact O-N 3.12Å; V4-L6 VanDerWaalsContact O-N 3.14Å |
| 5 | S | 62.8 | Low | 57.5 | Low | 78 Ų | 78 | 139.7 Ų | 139.7 | 55% | 0.545 | 80% | 0.8 | S | S | . | * | | | trans | -60.4 | 113.8 | 177.4 | -173.4 | 0 | 0 | 0 | 0 | 108.2 | K3 V7 | K3-S5 PolarHBondContact O-N 3.14Å; K3-S5 VanDerWaalsContact O-N 3.12Å; S5-V7 PolarHBondContact O-N 2.79Å; S5-V7 WeakPolarHBondContact OG-CB 3.38Å; S5-V7 WeakPolarHBondContact OG-CG2 3.19Å |
| 6 | L | 58.6 | Low | 57.7 | Low | 168 Ų | 168 | 142.3 Ų | 142.3 | 88% | 0.88 | 80% | 0.802 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -70 | 48.3 | 171.8 | -174.5 | 68.1 | 0 | 0 | 0 | 110.4 | V4 | V4-L6 PolarHBondContact O-N 3.12Å; V4-L6 VanDerWaalsContact O-N 3.14Å |
| 7 | V | 56.4 | Low | 58.2 | Low | 93 Ų | 93 | 144.6 Ų | 144.6 | 56% | 0.564 | 81% | 0.806 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -124.2 | -1.8 | -173.9 | -178.4 | 0 | 0 | 0 | 0 | 111.4 | S5 | S5-V7 PolarHBondContact O-N 2.79Å; S5-V7 WeakPolarHBondContact OG-CB 3.38Å; S5-V7 WeakPolarHBondContact OG-CG2 3.19Å |
| 8 | E | 54.3 | Low | 58.7 | Low | 175 Ų | 175 | 141.2 Ų | 141.2 | 82% | 0.818 | 80% | 0.799 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -85.2 | -8.3 | 176.9 | -78.9 | -176.5 | 155.5 | 0 | 0 | 114.5 | | |
| 9 | N | 55 | Low | 59 | Low | 139 Ų | 139 | 138.1 Ų | 138.1 | 74% | 0.743 | 79% | 0.787 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -105.3 | 22.1 | -175.9 | -131.5 | 4.2 | 0 | 0 | 0 | 114.9 | | |
| 10 | I | 57.8 | Low | 59.2 | Low | 133 Ų | 133 | 137.1 Ų | 137.1 | 68% | 0.682 | 79% | 0.786 | S | S | * | * | | | trans | -102.7 | 20.5 | 174.1 | -33.1 | 179.5 | 0 | 0 | 0 | 111.7 | V12 | I10-V12 VanDerWaalsContact C-N 3.26Å; I10-V12 PolarHBondContact O-N 3.5Å |
| 11 | H | 58.5 | Low | 59.4 | Low | 166 Ų | 166 | 139.2 Ų | 139.2 | 77% | 0.769 | 79% | 0.786 | S | S | * | * | | | trans | -89.5 | 14.4 | 170.4 | -87.8 | -80.6 | 0 | 0 | 0 | 113.6 | | |
| 12 | V | 60.8 | Low | 60.2 | Low | 117 Ų | 117 | 139.7 Ų | 139.7 | 71% | 0.709 | 76% | 0.758 | S | S | * | * | S | Bend | trans | -87.7 | -8.2 | -175.2 | 171.3 | 0 | 0 | 0 | 0 | 114.8 | I10 | I10-V12 VanDerWaalsContact C-N 3.26Å; I10-V12 PolarHBondContact O-N 3.5Å |
| 13 | L | 61.8 | Low | 60.7 | Low | 171 Ų | 171 | 139.3 Ų | 139.3 | 90% | 0.895 | 76% | 0.755 | S | S | * | * | S | Bend | trans | -132.6 | 37.4 | -168.1 | -156.1 | 65.6 | 0 | 0 | 0 | 116 | | |
| 14 | G | 55.3 | Low | 60.9 | Low | 73 Ų | 73 | 138.5 Ų | 138.5 | 75% | 0.753 | 75% | 0.751 | S | S | * | * | | | trans | -133.4 | 4.4 | -179.2 | 0 | 0 | 0 | 0 | 0 | 115.9 | | |
| 15 | K | 64.5 | Low | 61.2 | Low | 185 Ų | 185 | 139.2 Ų | 139.2 | 80% | 0.804 | 75% | 0.748 | S | S | * | * | S | Bend | trans | -98.6 | 106.2 | 165.4 | -27.9 | -80.8 | -179.8 | 167.3 | 0 | 103.7 | Q17 | K15-Q17 PolarHBondContact O-N 2.82Š|
| 16 | E | 60.8 | Low | 61.3 | Low | 180 Ų | 180 | 140.3 Ų | 140.3 | 84% | 0.841 | 75% | 0.745 | S | S | * | * | | | trans | -45 | 111.5 | 164.1 | -174.9 | 171.5 | 158.9 | 0 | 0 | 106.8 | A18 | E16-A18 PolarHBondContact O-N 2.89Š|
| 17 | Q | 65.9 | Low | 61.4 | Low | 183 Ų | 183 | 141.2 Ų | 141.2 | 86% | 0.855 | 75% | 0.748 | S | S | * | * | | | trans | -61.2 | 104.6 | 168 | -175.1 | -172.5 | 81.6 | 0 | 0 | 102.3 | K15 S19 | K15-Q17 PolarHBondContact O-N 2.82Å; Q17-S19 PolarHBondContact O-N 2.66Å |
| 18 | A | 67.2 | Low | 61.7 | Low | 83 Ų | 83 | 139.9 Ų | 139.9 | 69% | 0.686 | 75% | 0.753 | S | S | * | * | | | trans | -59.6 | 94.9 | 177.1 | 0 | 0 | 0 | 0 | 0 | 105 | E16 P20 | E16-A18 PolarHBondContact O-N 2.89Å; A18-P20 VanDerWaalsContact O-N 3.12Å |
| 19 | S | 65.1 | Low | 62.3 | Low | 82 Ų | 82 | 138.7 Ų | 138.7 | 57% | 0.573 | 75% | 0.745 | S | S | * | * | | | trans | -44.9 | 124.3 | 161.7 | 163.7 | 0 | 0 | 0 | 0 | 103.8 | Q17 K21 | Q17-S19 PolarHBondContact O-N 2.66Å; S19-K21 PolarHBondContact O-N 2.66Å |
| 20 | P | 62.5 | Low | 63 | Low | 118 Ų | 118 | 138 Ų | 138 | 77% | 0.766 | 75% | 0.746 | S | S | * | * | | | trans | -56 | 103.3 | 172.5 | 21.6 | -28.3 | 0 | 0 | 0 | 104.1 | A18 N22 | A18-P20 VanDerWaalsContact O-N 3.12Å; P20-N22 PolarHBondContact O-N 2.66Å |
| 21 | K | 63 | Low | 63.5 | Low | 181 Ų | 181 | 139.9 Ų | 139.9 | 79% | 0.787 | 75% | 0.752 | S | S | * | * | | | trans | -54.6 | 100.4 | -178.8 | -87.3 | 179.9 | 177 | 176.2 | 0 | 103.2 | S19 V23 | S19-K21 PolarHBondContact O-N 2.66Å; K21-V23 PolarHBondContact O-N 2.76Å |
| 22 | N | 64 | Low | 64.1 | Low | 141 Ų | 141 | 137.5 Ų | 137.5 | 75% | 0.754 | 75% | 0.749 | S | S | * | * | | | trans | -5.6 | 83.8 | 169.3 | 54 | -28.5 | 0 | 0 | 0 | 109.5 | P20 K24 | P20-N22 PolarHBondContact O-N 2.66Å; N22-K24 PolarHBondContact O-N 2.68Å |
| 23 | V | 62.4 | Low | 64.5 | Low | 124 Ų | 124 | 140.9 Ų | 140.9 | 75% | 0.752 | 76% | 0.755 | S | S | * | * | | | trans | -57.9 | 108.7 | 164.7 | 148.6 | 0 | 0 | 0 | 0 | 99.7 | K21 M25 | K21-V23 PolarHBondContact O-N 2.76Å; V23-M25 HydrophobicContact CG1-CB 4.1Å; V23-M25 PolarHBondContact O-N 3.02Å |
| 24 | K | 64.1 | Low | 65.1 | Low | 190 Ų | 190 | 136.9 Ų | 136.9 | 83% | 0.826 | 74% | 0.741 | S | S | * | * | | | trans | -68 | 76.3 | 172.2 | -165.9 | -178.2 | -176.9 | -172.3 | 0 | 102.8 | N22 E26 | N22-K24 PolarHBondContact O-N 2.68Å; K24-E26 PolarHBondContact O-N 2.64Å |
| 25 | M | 63.6 | Low | 65.8 | Low | 144 Ų | 144 | 141 Ų | 141 | 71% | 0.709 | 75% | 0.746 | S | S | * | * | | | trans | -64.4 | 94.5 | 166 | -171.7 | 132.1 | 113.1 | 0 | 0 | 101.1 | V23 I27 | V23-M25 HydrophobicContact CG1-CB 4.1Å; V23-M25 PolarHBondContact O-N 3.02Å; M25-I27 PolarHBondContact O-N 2.76Å |
| 26 | E | 66.3 | Low | 66.1 | Low | 101 Ų | 101 | 136.8 Ų | 136.8 | 47% | 0.472 | 74% | 0.736 | S | S | . | * | | | trans | -51.6 | 116.7 | -179.5 | -166.7 | 178.3 | -177.5 | 0 | 0 | 105 | K24 G28 K29 | K24-E26 PolarHBondContact O-N 2.64Å; E26-G28 PolarHBondContact O-N 2.67Å; E26-K29 HydrophobicContact CB-CD 3.99Å; E26-K29 HydrophobicContact CB-CG 3.96Å; E26-K29 HydrophobicContact CG-CG 4.44Å; E26-K29 PolarHBondContact O-N 2.69Å; E26-K29 WeakPolarHBondContact OE2-CD 3.04Å; E26-K29 WeakPolarHBondContact OE2-CE 3.23Å; E26-K29 WeakPolarHBondContact OE2-CG 3.31Å; E26-K29 IonicContact OE2-NZ 2.71Å; E26-K29 PolarHBondContact OE2-NZ 2.94Å; E26-K29 HydrophobicContact CB-CB 4.08Å |
| 27 | I | 60.9 | Low | 66.4 | Low | 187 Ų | 187 | 133.5 Ų | 133.5 | 96% | 0.959 | 73% | 0.73 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -62.2 | 0.7 | -170.8 | -66.5 | 165.6 | 0 | 0 | 0 | 111.7 | M25 | M25-I27 PolarHBondContact O-N 2.76Š|
| 28 | G | 62.1 | Low | 66.6 | Low | 64 Ų | 64 | 130.6 Ų | 130.6 | 66% | 0.66 | 73% | 0.725 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -120.6 | 4 | 170.8 | 0 | 0 | 0 | 0 | 0 | 116 | E26 T30 | E26-G28 PolarHBondContact O-N 2.67Å; G28-T30 PolarHBondContact O-N 2.98Å |
| 29 | K | 66.9 | Low | 66.5 | Low | 151 Ų | 151 | 135.4 Ų | 135.4 | 66% | 0.657 | 73% | 0.73 | S | S | * | * | | | trans | -83.9 | 90.3 | 170.1 | -87.6 | -179.3 | 173.3 | 136.3 | 0 | 109 | E26 E31 | E26-K29 HydrophobicContact CB-CD 3.99Å; E26-K29 HydrophobicContact CB-CG 3.96Å; E26-K29 HydrophobicContact CG-CG 4.44Å; E26-K29 PolarHBondContact O-N 2.69Å; E26-K29 WeakPolarHBondContact OE2-CD 3.04Å; E26-K29 WeakPolarHBondContact OE2-CE 3.23Å; E26-K29 WeakPolarHBondContact OE2-CG 3.31Å; E26-K29 IonicContact OE2-NZ 2.71Å; E26-K29 PolarHBondContact OE2-NZ 2.94Å; E26-K29 HydrophobicContact CB-CB 4.08Å; K29-E31 PolarHBondContact O-N 2.87Å |
| 30 | T | 69.1 | Low | 66.6 | Low | 123 Ų | 123 | 136.4 Ų | 136.4 | 76% | 0.755 | 73% | 0.733 | S | S | * | * | | | trans | -64.9 | 115.7 | 159.2 | 30.9 | 0 | 0 | 0 | 0 | 108.1 | G28 T32 | G28-T30 PolarHBondContact O-N 2.98Å; T30-T32 PolarHBondContact O-N 3.12Å |
| 31 | E | 69.7 | Low | 66.9 | Low | 173 Ų | 173 | 137.6 Ų | 137.6 | 81% | 0.808 | 73% | 0.732 | S | S | * | * | | | trans | -54.6 | 110.8 | 160.4 | -96.4 | 177.1 | 133.7 | 0 | 0 | 106.8 | K29 F33 | K29-E31 PolarHBondContact O-N 2.87Å; E31-F33 PolarHBondContact O-N 3.04Å; E31-F33 VanDerWaalsContact O-N 3.15Å |
| 32 | T | 70.6 | Confident | 66.9 | Low | 117 Ų | 117 | 135.2 Ų | 135.2 | 72% | 0.718 | 73% | 0.727 | S | S | * | * | | | trans | -75.9 | 107.6 | 177.3 | -52.2 | 0 | 0 | 0 | 0 | 105.7 | T30 S34 | T30-T32 PolarHBondContact O-N 3.12Å; T32-S34 PolarHBondContact O-N 2.53Å; T32-S34 VanDerWaalsContact O-N 3.15Å |
| 33 | F | 69.9 | Low | 67 | Low | 187 Ų | 187 | 136.6 Ų | 136.6 | 82% | 0.82 | 73% | 0.729 | S | S | * | * | | | trans | -55.7 | 122.3 | 165.3 | -65.4 | -79.1 | 0 | 0 | 0 | 106.6 | E31 D35 | E31-F33 PolarHBondContact O-N 3.04Å; E31-F33 VanDerWaalsContact O-N 3.15Å; F33-D35 PolarHBondContact O-N 2.89Å |
| 34 | S | 73.4 | Confident | 67 | Low | 87 Ų | 87 | 135.4 Ų | 135.4 | 61% | 0.608 | 72% | 0.722 | S | S | * | * | | | trans | -55.4 | 133.6 | -178.8 | -173.1 | 0 | 0 | 0 | 0 | 109.5 | T32 V36 | T32-S34 PolarHBondContact O-N 2.53Å; T32-S34 VanDerWaalsContact O-N 3.15Å; S34-V36 PolarHBondContact O-N 2.97Å; S34-V36 VanDerWaalsContact OG-CG2 3.23Å; S34-V36 WeakPolarHBondContact OG-CG2 3.28Å; S34-V36 PolarHBondContact OG-N 2.87Å |
| 35 | D | 69.1 | Low | 67.1 | Low | 159 Ų | 159 | 131.6 Ų | 131.6 | 85% | 0.85 | 72% | 0.718 | S | S | * | * | S | Bend | trans | -63.6 | 1.7 | 172.3 | -68 | -57.9 | 0 | 0 | 0 | 113.1 | F33 P37 | F33-D35 PolarHBondContact O-N 2.89Å; D35-P37 VanDerWaalsContact O-CD 3.28Å; D35-P37 VanDerWaalsContact O-N 3.14Å; D35-P37 WeakPolarHBondContact O-CD 3.23Å |
| 36 | V | 70.9 | Confident | 67.4 | Low | 98 Ų | 98 | 129.4 Ų | 129.4 | 59% | 0.594 | 72% | 0.717 | S | S | * | * | S | Bend | trans | -60.6 | 119.5 | 171.9 | 175.8 | 0 | 0 | 0 | 0 | 107 | S34 V38 | S34-V36 PolarHBondContact O-N 2.97Å; S34-V36 VanDerWaalsContact OG-CG2 3.23Å; S34-V36 WeakPolarHBondContact OG-CG2 3.28Å; S34-V36 PolarHBondContact OG-N 2.87Å; V36-V38 PolarHBondContact O-N 2.92Å |
| 37 | P | 68.2 | Low | 67.4 | Low | 111 Ų | 111 | 130.5 Ų | 130.5 | 72% | 0.721 | 73% | 0.73 | S | S | * | * | | | trans | -58.8 | 110 | 175.8 | 21.8 | -29.5 | 0 | 0 | 0 | 107 | D35 K39 | D35-P37 VanDerWaalsContact O-CD 3.28Å; D35-P37 VanDerWaalsContact O-N 3.14Å; D35-P37 WeakPolarHBondContact O-CD 3.23Å; P37-K39 PolarHBondContact O-N 3.31Å |
| 38 | V | 68.9 | Low | 67.6 | Low | 122 Ų | 122 | 129.6 Ų | 129.6 | 74% | 0.739 | 72% | 0.716 | S | S | * | * | | | trans | -57.4 | 110.1 | 168.2 | 178.5 | 0 | 0 | 0 | 0 | 103.9 | V36 T40 | V36-V38 PolarHBondContact O-N 2.92Å; V38-T40 PolarHBondContact O-N 2.84Å; V38-T40 PolarHBondContact O-OG1 2.89Å |
| 39 | K | 66.4 | Low | 67.8 | Low | 183 Ų | 183 | 131.2 Ų | 131.2 | 80% | 0.796 | 72% | 0.717 | S | S | * | * | | | trans | -69 | 81.9 | 178.2 | -164.2 | 178.3 | -179.1 | -176 | 0 | 106.1 | P37 N41 | P37-K39 PolarHBondContact O-N 3.31Å; K39-N41 PolarHBondContact O-N 3.49Å |
| 40 | T | 67.4 | Low | 67.8 | Low | 104 Ų | 104 | 130.5 Ų | 130.5 | 64% | 0.638 | 71% | 0.714 | S | S | * | * | | | trans | -60.2 | 111.8 | 171 | -44 | 0 | 0 | 0 | 0 | 104.1 | V38 I42 | V38-T40 PolarHBondContact O-N 2.84Å; V38-T40 PolarHBondContact O-OG1 2.89Å; T40-I42 HydrophobicContact CG2-CG1 4.27Å; T40-I42 PolarHBondContact O-N 2.95Å |
| 41 | N | 68.2 | Low | 67.5 | Low | 142 Ų | 142 | 131 Ų | 131 | 76% | 0.759 | 71% | 0.712 | S | S | * | * | | | trans | -64.9 | 79.6 | 170.2 | -68.6 | -51.7 | 0 | 0 | 0 | 106.4 | K39 E43 | K39-N41 PolarHBondContact O-N 3.49Å; N41-E43 PolarHBondContact O-N 3.15Å |
| 42 | I | 63.9 | Low | 67.3 | Low | 131 Ų | 131 | 127.3 Ų | 127.3 | 67% | 0.672 | 71% | 0.705 | S | S | * | * | | | trans | -69.5 | 83.3 | 161.1 | -68.9 | 178.3 | 0 | 0 | 0 | 103.4 | T40 V44 | T40-I42 HydrophobicContact CG2-CG1 4.27Å; T40-I42 PolarHBondContact O-N 2.95Å; I42-V44 HydrophobicContact CG2-CG2 3.6Å; I42-V44 PolarHBondContact O-N 2.7Å |
| 43 | E | 64.9 | Low | 67.1 | Low | 170 Ų | 170 | 130.7 Ų | 130.7 | 79% | 0.794 | 71% | 0.713 | S | S | * | * | | | trans | -64.4 | 92.1 | 154.4 | -164.1 | 167.5 | -150.8 | 0 | 0 | 104.5 | N41 C45 | N41-E43 PolarHBondContact O-N 3.15Å; E43-C45 PolarHBondContact O-N 2.71Å; E43-C45 VanDerWaalsContact C-N 3.34Å |
| 44 | V | 63.2 | Low | 66.9 | Low | 99 Ų | 99 | 127.7 Ų | 127.7 | 60% | 0.6 | 71% | 0.706 | S | S | * | * | | | trans | -60.7 | 107.9 | 165.1 | -175.7 | 0 | 0 | 0 | 0 | 103.7 | I42 S46 | I42-V44 HydrophobicContact CG2-CG2 3.6Å; I42-V44 PolarHBondContact O-N 2.7Å; V44-S46 VanDerWaalsContact CG1-OG 3.31Å; V44-S46 WeakPolarHBondContact CG1-OG 2.93Å; V44-S46 PolarHBondContact O-N 3.34Å |
| 45 | C | 66.1 | Low | 66.7 | Low | 110 Ų | 110 | 132 Ų | 132 | 74% | 0.743 | 71% | 0.71 | S | S | * | * | | | trans | -64.3 | 73.5 | 170.3 | -74.7 | 0 | 0 | 0 | 0 | 109 | E43 T47 | E43-C45 PolarHBondContact O-N 2.71Å; E43-C45 VanDerWaalsContact C-N 3.34Å; C45-T47 PolarHBondContact O-N 2.82Å |
| 46 | S | 68.6 | Low | 66.8 | Low | 98 Ų | 98 | 132.1 Ų | 132.1 | 69% | 0.685 | 70% | 0.703 | S | S | * | * | | | trans | -82.7 | 66.6 | 172.3 | -63.2 | 0 | 0 | 0 | 0 | 108.8 | V44 | V44-S46 VanDerWaalsContact CG1-OG 3.31Å; V44-S46 WeakPolarHBondContact CG1-OG 2.93Å; V44-S46 PolarHBondContact O-N 3.34Å |
| 47 | T | 67.3 | Low | 66.8 | Low | 124 Ų | 124 | 133.8 Ų | 133.8 | 76% | 0.761 | 71% | 0.705 | S | S | * | * | | | trans | -146.5 | 97.8 | 164.9 | 56 | 0 | 0 | 0 | 0 | 105.4 | C45 | C45-T47 PolarHBondContact O-N 2.82Š|
| 48 | Y | 64.6 | Low | 67 | Low | 169 Ų | 169 | 134 Ų | 134 | 66% | 0.663 | 70% | 0.704 | S | S | * | * | | | | -165.3 | 112.8 | 70.3 | -157.6 | -64.1 | 0 | 0 | 0 | 107 | K50 | Y48-K50 PolarHBondContact OH-NZ 2.77Å; Y48-K50 PolarHBondContact O-N 2.69Å; Y48-K50 HydrophobicContact CG-CG 4.04Å; Y48-K50 HydrophobicContact CG-CD 4.27Å; Y48-K50 HydrophobicContact CE1-CG 3.64Å; Y48-K50 HydrophobicContact CE1-CB 4.48Å; Y48-K50 HydrophobicContact CD1-CG 3.27Å; Y48-K50 HydrophobicContact CD1-CD 3.35Å; Y48-K50 HydrophobicContact CD1-CB 4.09Å; Y48-K50 HydrophobicContact CE1-CD 3.09Å |
| 49 | S | 66.6 | Low | 66.8 | Low | 98 Ų | 98 | 137 Ų | 137 | 69% | 0.685 | 71% | 0.71 | S | S | * | * | | | trans | -69.5 | 94.3 | 162.1 | -148 | 0 | 0 | 0 | 0 | 106.1 | D51 | S49-D51 PolarHBondContact O-N 2.97Å; S49-D51 VanDerWaalsContact O-N 3.12Å; S49-D51 PolarHBondContact OG-OD2 3.46Å |
| 50 | K | 66.2 | Low | 66.1 | Low | 135 Ų | 135 | 140.5 Ų | 140.5 | 59% | 0.587 | 73% | 0.729 | S | S | * | * | | | trans | -82.5 | 61.9 | 168.4 | -77.4 | -72.4 | 177.1 | -173.7 | 0 | 106.7 | Y48 S52 | Y48-K50 PolarHBondContact OH-NZ 2.77Å; Y48-K50 PolarHBondContact O-N 2.69Å; Y48-K50 HydrophobicContact CG-CG 4.04Å; Y48-K50 HydrophobicContact CG-CD 4.27Å; Y48-K50 HydrophobicContact CE1-CG 3.64Å; Y48-K50 HydrophobicContact CE1-CB 4.48Å; Y48-K50 HydrophobicContact CD1-CG 3.27Å; Y48-K50 HydrophobicContact CD1-CD 3.35Å; Y48-K50 HydrophobicContact CD1-CB 4.09Å; Y48-K50 HydrophobicContact CE1-CD 3.09Å; K50-S52 PolarHBondContact O-N 3.34Å |
| 51 | D | 64.2 | Low | 66.1 | Low | 134 Ų | 134 | 142.4 Ų | 142.4 | 72% | 0.717 | 73% | 0.734 | S | S | * | * | | | trans | -74.1 | 75.6 | 157 | -59.8 | -53.1 | 0 | 0 | 0 | 105 | S49 E53 | S49-D51 PolarHBondContact O-N 2.97Å; S49-D51 VanDerWaalsContact O-N 3.12Å; S49-D51 PolarHBondContact OG-OD2 3.46Å; D51-E53 VanDerWaalsContact C-N 3.29Å; D51-E53 PolarHBondContact O-N 2.94Å |
| 52 | S | 65.3 | Low | 66 | Low | 95 Ų | 95 | 142.4 Ų | 142.4 | 66% | 0.664 | 73% | 0.732 | S | S | * | * | | | trans | -67 | 101.2 | 167.1 | 57.3 | 0 | 0 | 0 | 0 | 105.4 | K50 N54 | K50-S52 PolarHBondContact O-N 3.34Å; S52-N54 PolarHBondContact O-N 3.3Å |
| 53 | E | 65.8 | Low | 66.1 | Low | 188 Ų | 188 | 143 Ų | 143 | 88% | 0.879 | 74% | 0.736 | S | S | * | * | | | trans | -54.9 | 91.1 | 160.6 | -70.7 | 176.8 | 162.9 | 0 | 0 | 107.1 | D51 Y55 | D51-E53 VanDerWaalsContact C-N 3.29Å; D51-E53 PolarHBondContact O-N 2.94Å; E53-Y55 PolarHBondContact O-N 3.15Å |
| 54 | N | 66.1 | Low | 66.1 | Low | 125 Ų | 125 | 141.4 Ų | 141.4 | 67% | 0.668 | 73% | 0.732 | S | S | * | * | | | trans | -77.6 | 71.1 | 173.3 | -173.1 | 56.4 | 0 | 0 | 0 | 107.9 | S52 F56 | S52-N54 PolarHBondContact O-N 3.3Å; N54-F56 PolarHBondContact O-N 3.2Å; N54-F56 VanDerWaalsContact OD1-CD2 3.23Å; N54-F56 WeakPolarHBondContact OD1-CD2 3.14Å |
| 55 | Y | 69.8 | Low | 66.3 | Low | 177 Ų | 177 | 144.1 Ų | 144.1 | 69% | 0.694 | 74% | 0.741 | S | S | * | * | | | trans | -85.2 | 86.1 | 165.6 | -168.3 | -106.4 | 0 | 0 | 0 | 107.9 | E53 E57 | E53-Y55 PolarHBondContact O-N 3.15Å; Y55-E57 HydrophobicContact CD1-CG 3.93Å; Y55-E57 HydrophobicContact CE1-CG 3.28Å; Y55-E57 WeakPolarHBondContact CE1-OE1 3.33Å; Y55-E57 VanDerWaalsContact CZ-CD 3.48Å; Y55-E57 PolarHBondContact OH-OE1 2.77Å |
| 56 | F | 70.7 | Confident | 66.3 | Low | 162 Ų | 162 | 146.3 Ų | 146.3 | 71% | 0.711 | 74% | 0.74 | S | S | * | * | | | trans | -89.5 | 106.2 | 160.7 | -97.4 | -90.8 | 0 | 0 | 0 | 108.2 | N54 T58 | N54-F56 PolarHBondContact O-N 3.2Å; N54-F56 VanDerWaalsContact OD1-CD2 3.23Å; N54-F56 WeakPolarHBondContact OD1-CD2 3.14Å; F56-T58 HydrophobicContact CD1-CG2 4.42Å; F56-T58 PolarHBondContact O-N 2.81Å |
| 57 | E | 71.4 | Confident | 66.2 | Low | 133 Ų | 133 | 149.8 Ų | 149.8 | 62% | 0.621 | 74% | 0.744 | S | S | * | * | | | trans | -61.3 | 119.5 | 151.9 | -67.1 | -78.2 | -167.2 | 0 | 0 | 107.7 | Y55 | Y55-E57 HydrophobicContact CD1-CG 3.93Å; Y55-E57 HydrophobicContact CE1-CG 3.28Å; Y55-E57 WeakPolarHBondContact CE1-OE1 3.33Å; Y55-E57 VanDerWaalsContact CZ-CD 3.48Å; Y55-E57 PolarHBondContact OH-OE1 2.77Å |
| 58 | T | 71.7 | Confident | 66.1 | Low | 115 Ų | 115 | 151.8 Ų | 151.8 | 71% | 0.706 | 74% | 0.743 | S | S | * | * | | | trans | -138.7 | 105.6 | 160.9 | 48.9 | 0 | 0 | 0 | 0 | 111.4 | F56 | F56-T58 HydrophobicContact CD1-CG2 4.42Å; F56-T58 PolarHBondContact O-N 2.81Å |
| 59 | E | 64.4 | Low | 66.2 | Low | 184 Ų | 184 | 150.3 Ų | 150.3 | 86% | 0.86 | 75% | 0.75 | S | S | * | * | | | trans | 61.1 | 107 | 146.4 | -56.7 | -149.5 | 106.4 | 0 | 0 | 121.1 | | |
| 60 | Q | 52.5 | Low | 66.2 | Low | 258 Ų | 258 | 155.1 Ų | 155.1 | 100% | 1.206 | 76% | 0.756 | S | S | * | * | | | trans | 40.4 | 0 | 131.5 | -63.1 | -65.1 | 111.9 | 0 | 0 | 120.1 | | |