| 1 | M | 65.8 | Low | 73.5 | Confident | 241 Ų | 241 | 138.9 Ų | 138.9 | 100% | 1.187 | 83% | 0.829 | S | S | * | * | | | | 0 | 114.9 | 0 | -171.1 | 168.4 | -156.4 | 0 | 0 | 107.5 | | |
| 2 | I | 75.1 | Confident | 73.3 | Confident | 158 Ų | 158 | 135.7 Ų | 135.7 | 81% | 0.81 | 83% | 0.828 | S | S | * | * | | | trans | -105.8 | 115.1 | 176.9 | -62.2 | 169 | 0 | 0 | 0 | 106.5 | I4 | I2-I4 PolarHBondContact O-N 3.27Å; I2-I4 HydrophobicContact CG2-CG1 4.44Å |
| 3 | A | 75.3 | Confident | 73.1 | Confident | 95 Ų | 95 | 139.2 Ų | 139.2 | 79% | 0.785 | 83% | 0.833 | S | S | * | * | | | trans | -85 | 109.2 | 172.3 | 0 | 0 | 0 | 0 | 0 | 108.3 | M5 | A3-M5 PolarHBondContact O-N 3.21Š|
| 4 | I | 77 | Confident | 73 | Confident | 156 Ų | 156 | 134.3 Ų | 134.3 | 80% | 0.8 | 83% | 0.826 | S | S | * | * | | | trans | -79.6 | 109.6 | 169.8 | -56.4 | 177.3 | 0 | 0 | 0 | 106.5 | I2 G6 | I2-I4 PolarHBondContact O-N 3.27Å; I2-I4 HydrophobicContact CG2-CG1 4.44Å; I4-G6 PolarHBondContact O-N 2.74Å; I4-G6 VanDerWaalsContact O-N 3.17Å |
| 5 | M | 76.7 | Confident | 73 | Confident | 180 Ų | 180 | 138.9 Ų | 138.9 | 89% | 0.887 | 83% | 0.83 | S | S | * | * | | | trans | -62.4 | 113.8 | 173.1 | -121.4 | 172.4 | -82.8 | 0 | 0 | 108.4 | A3 V7 | A3-M5 PolarHBondContact O-N 3.21Å; M5-V7 PolarHBondContact O-N 3.11Å |
| 6 | G | 76.3 | Confident | 72.8 | Confident | 69 Ų | 69 | 139.8 Ų | 139.8 | 71% | 0.711 | 82% | 0.823 | S | S | * | * | | | trans | -63.5 | 122.7 | -178.9 | 0 | 0 | 0 | 0 | 0 | 111.3 | I4 S8 | I4-G6 PolarHBondContact O-N 2.74Å; I4-G6 VanDerWaalsContact O-N 3.17Å; G6-S8 PolarHBondContact O-N 3.24Å |
| 7 | V | 71.9 | Confident | 72.7 | Confident | 145 Ų | 145 | 143.2 Ų | 143.2 | 88% | 0.879 | 83% | 0.825 | S | S | * | * | | | trans | -72.3 | 103 | 167.7 | -119.2 | 0 | 0 | 0 | 0 | 107.7 | M5 N9 | M5-V7 PolarHBondContact O-N 3.11Å; V7-N9 PolarHBondContact O-N 2.8Å |
| 8 | S | 73 | Confident | 72.7 | Confident | 101 Ų | 101 | 143.2 Ų | 143.2 | 71% | 0.706 | 82% | 0.816 | S | S | * | * | | | trans | -81.6 | 103.6 | 174 | 53.6 | 0 | 0 | 0 | 0 | 110.1 | G6 S10 | G6-S8 PolarHBondContact O-N 3.24Å; S8-S10 VanDerWaalsContact C-N 3.34Å; S8-S10 PolarHBondContact O-N 2.87Å |
| 9 | N | 71.2 | Confident | 72.5 | Confident | 164 Ų | 164 | 145.6 Ų | 145.6 | 88% | 0.877 | 82% | 0.816 | S | S | * | * | | | trans | -79.8 | 84 | 163.2 | -94.7 | -9.7 | 0 | 0 | 0 | 108.9 | V7 | V7-N9 PolarHBondContact O-N 2.8Š|
| 10 | S | 71.6 | Confident | 72.2 | Confident | 98 Ų | 98 | 143.8 Ų | 143.8 | 69% | 0.685 | 81% | 0.812 | S | S | * | * | | | trans | -78.5 | 128.1 | 167 | -63.3 | 0 | 0 | 0 | 0 | 109 | S8 A12 | S8-S10 VanDerWaalsContact C-N 3.34Å; S8-S10 PolarHBondContact O-N 2.87Å; S10-A12 PolarHBondContact O-N 2.75Å |
| 11 | P | 74.2 | Confident | 71.7 | Confident | 121 Ų | 121 | 143 Ų | 143 | 79% | 0.786 | 81% | 0.81 | S | S | * | * | | | trans | -61.1 | 126.8 | 174.1 | 23.7 | -30.1 | 0 | 0 | 0 | 108.9 | M13 | P11-M13 PolarHBondContact O-N 2.89Š|
| 12 | A | 71.4 | Confident | 71.6 | Confident | 100 Ų | 100 | 137 Ų | 137 | 83% | 0.826 | 79% | 0.792 | S | S | * | * | | | trans | -61 | 109.2 | 171.6 | 0 | 0 | 0 | 0 | 0 | 108 | S10 G14 | S10-A12 PolarHBondContact O-N 2.75Å; A12-G14 PolarHBondContact O-N 2.98Å |
| 13 | M | 70.7 | Confident | 70.6 | Confident | 181 Ų | 181 | 132.3 Ų | 132.3 | 89% | 0.892 | 78% | 0.783 | S | S | * | * | | | trans | -61.3 | 108.3 | 168 | -65.8 | -164.4 | -56 | 0 | 0 | 106.8 | P11 K15 | P11-M13 PolarHBondContact O-N 2.89Å; M13-K15 PolarHBondContact O-N 2.94Å |
| 14 | G | 72 | Confident | 69.9 | Low | 71 Ų | 71 | 134 Ų | 134 | 73% | 0.732 | 78% | 0.779 | S | S | * | * | | | trans | -52.7 | 128.9 | 179 | 0 | 0 | 0 | 0 | 0 | 109.2 | A12 E16 | A12-G14 PolarHBondContact O-N 2.98Å; G14-E16 VanDerWaalsContact C-N 3.26Å; G14-E16 PolarHBondContact O-N 2.94Å |
| 15 | K | 72.5 | Confident | 69.1 | Low | 203 Ų | 203 | 135 Ų | 135 | 88% | 0.883 | 78% | 0.778 | S | S | * | * | | | trans | -65.9 | 93 | 170.8 | -67.1 | -175.3 | 178.9 | 179.1 | 0 | 107 | M13 K17 | M13-K15 PolarHBondContact O-N 2.94Å; K15-K17 PolarHBondContact O-N 2.84Å |
| 16 | E | 69.9 | Low | 68.3 | Low | 153 Ų | 153 | 133.8 Ų | 133.8 | 72% | 0.715 | 77% | 0.774 | S | S | * | * | | | trans | -57.9 | 113.4 | 163.4 | -172.6 | 173.9 | 152.9 | 0 | 0 | 106.5 | G14 H18 | G14-E16 VanDerWaalsContact C-N 3.26Å; G14-E16 PolarHBondContact O-N 2.94Å; E16-H18 PolarHBondContact O-N 2.88Å; E16-H18 IonicContact OE1-CD2 3.67Å; E16-H18 IonicContact OE1-NE2 3.73Å |
| 17 | K | 72 | Confident | 67.3 | Low | 199 Ų | 199 | 133.4 Ų | 133.4 | 87% | 0.865 | 77% | 0.77 | S | S | * | * | | | trans | -70 | 90.2 | 173.4 | -74.9 | -175.2 | 178.4 | -178.4 | 0 | 106.8 | K15 K19 | K15-K17 PolarHBondContact O-N 2.84Å; K17-K19 PolarHBondContact O-N 3.04Å |
| 18 | H | 71.5 | Confident | 66.5 | Low | 142 Ų | 142 | 132.9 Ų | 132.9 | 66% | 0.657 | 77% | 0.767 | S | S | * | * | | | trans | -61.1 | 105.8 | 163.5 | -69.4 | 156.5 | 0 | 0 | 0 | 107.6 | E16 C20 | E16-H18 PolarHBondContact O-N 2.88Å; E16-H18 IonicContact OE1-CD2 3.67Å; E16-H18 IonicContact OE1-NE2 3.73Å; H18-C20 PolarHBondContact O-N 3Å; H18-C20 VanDerWaalsContact C-N 3.27Å |
| 19 | K | 70.3 | Confident | 66 | Low | 190 Ų | 190 | 134 Ų | 134 | 83% | 0.826 | 77% | 0.765 | S | S | * | * | | | trans | -68.9 | 94.6 | 165.6 | -172.5 | 176.1 | -179.8 | -166.2 | 0 | 106.1 | K17 T21 | K17-K19 PolarHBondContact O-N 3.04Å; K19-T21 VanDerWaalsContact C-N 3.31Å; K19-T21 PolarHBondContact O-N 2.96Å |
| 20 | C | 65.1 | Low | 65.4 | Low | 109 Ų | 109 | 131.7 Ų | 131.7 | 74% | 0.736 | 75% | 0.753 | S | S | * | * | | | trans | -62.3 | 99.6 | 165.9 | -64.8 | 0 | 0 | 0 | 0 | 107.1 | H18 S22 | H18-C20 PolarHBondContact O-N 3Å; H18-C20 VanDerWaalsContact C-N 3.27Å; C20-S22 VanDerWaalsContact C-N 3.27Å; C20-S22 PolarHBondContact O-N 3.27Å |
| 21 | T | 63.1 | Low | 65.1 | Low | 126 Ų | 126 | 137.4 Ų | 137.4 | 77% | 0.773 | 76% | 0.76 | S | S | * | * | | | trans | -66.6 | 97.7 | 160.3 | -24 | 0 | 0 | 0 | 0 | 104.9 | K19 G23 | K19-T21 VanDerWaalsContact C-N 3.31Å; K19-T21 PolarHBondContact O-N 2.96Å; T21-G23 PolarHBondContact O-N 3.24Å |
| 22 | S | 62.4 | Low | 64.5 | Low | 115 Ų | 115 | 137.2 Ų | 137.2 | 80% | 0.804 | 75% | 0.752 | S | S | * | * | | | trans | -68.7 | 67.3 | 167 | 51.5 | 0 | 0 | 0 | 0 | 108.4 | C20 N24 | C20-S22 VanDerWaalsContact C-N 3.27Å; C20-S22 PolarHBondContact O-N 3.27Å; S22-N24 PolarHBondContact O-N 3.36Å |
| 23 | G | 54.9 | Low | 64.2 | Low | 60 Ų | 60 | 139.6 Ų | 139.6 | 62% | 0.619 | 75% | 0.745 | S | S | * | * | | | trans | -71.7 | 71.4 | 163.2 | 0 | 0 | 0 | 0 | 0 | 108 | T21 K25 | T21-G23 PolarHBondContact O-N 3.24Å; G23-K25 PolarHBondContact O-N 3.18Å |
| 24 | N | 60.7 | Low | 63.7 | Low | 131 Ų | 131 | 139.6 Ų | 139.6 | 70% | 0.701 | 75% | 0.746 | S | S | * | * | | | trans | -66.3 | 80.1 | 162.2 | -154.3 | 54.1 | 0 | 0 | 0 | 106.6 | S22 L26 | S22-N24 PolarHBondContact O-N 3.36Å; N24-L26 VanDerWaalsContact C-N 3.31Å |
| 25 | K | 59.2 | Low | 63.7 | Low | 178 Ų | 178 | 145.1 Ų | 145.1 | 77% | 0.774 | 74% | 0.744 | S | S | * | * | | | trans | -104 | 52.4 | 162.9 | -65.1 | -162.5 | -176.7 | -164 | 0 | 108.6 | G23 G27 | G23-K25 PolarHBondContact O-N 3.18Å; K25-G27 PolarHBondContact O-N 3.17Å |
| 26 | L | 61.4 | Low | 63.7 | Low | 153 Ų | 153 | 144 Ų | 144 | 80% | 0.801 | 74% | 0.742 | S | S | * | * | | | trans | -67.5 | 103 | 149.9 | -73.4 | 167 | 0 | 0 | 0 | 105.5 | N24 | N24-L26 VanDerWaalsContact C-N 3.31Š|
| 27 | G | 54 | Low | 63.8 | Low | 61 Ų | 61 | 141.8 Ų | 141.8 | 63% | 0.629 | 74% | 0.741 | S | S | * | * | | | trans | 161.7 | 56.4 | -175.2 | 0 | 0 | 0 | 0 | 0 | 110.9 | K25 D29 | K25-G27 PolarHBondContact O-N 3.17Å; G27-D29 PolarHBondContact O-N 3.18Å; G27-D29 VanDerWaalsContact O-N 3.11Å |
| 28 | T | 55.4 | Low | 63.7 | Low | 134 Ų | 134 | 145.2 Ų | 145.2 | 82% | 0.822 | 76% | 0.76 | S | S | * | * | | | trans | -75 | 52 | 167.5 | 44.3 | 0 | 0 | 0 | 0 | 110.5 | | |
| 29 | D | 61.5 | Low | 63.3 | Low | 125 Ų | 125 | 145.4 Ų | 145.4 | 67% | 0.668 | 77% | 0.765 | S | S | * | * | | | trans | -146 | 118 | -174.5 | -79.2 | -84.6 | 0 | 0 | 0 | 112.3 | G27 | G27-D29 PolarHBondContact O-N 3.18Å; G27-D29 VanDerWaalsContact O-N 3.11Å |
| 30 | N | 60.7 | Low | 62.9 | Low | 115 Ų | 115 | 143.1 Ų | 143.1 | 62% | 0.615 | 76% | 0.762 | S | S | * | * | | | trans | 57.1 | 58.1 | 150.6 | -74.5 | -2.8 | 0 | 0 | 0 | 119.7 | H33 | N30-H33 PolarHBondContact OD1-CE1 3.49Å; N30-H33 VanDerWaalsContact OD1-CE1 3.27Å; N30-H33 PolarHBondContact OD1-ND1 3.31Å |
| 31 | R | 63.9 | Low | 62.8 | Low | 219 Ų | 219 | 144.9 Ų | 144.9 | 83% | 0.826 | 76% | 0.763 | S | S | * | * | S | Bend | trans | -105.2 | 0.5 | 156.9 | -73 | -167.8 | -74.3 | 165.1 | -2.3 | 115.6 | | |
| 32 | D | 61.7 | Low | 62.8 | Low | 116 Ų | 116 | 146.1 Ų | 146.1 | 62% | 0.62 | 76% | 0.763 | S | S | * | * | S | Bend | trans | -117.7 | 7 | -179.1 | -114 | -81 | 0 | 0 | 0 | 115.6 | | |
| 33 | H | 64.5 | Low | 62.8 | Low | 150 Ų | 150 | 148 Ų | 148 | 69% | 0.694 | 76% | 0.76 | S | S | * | * | S | Bend | trans | -90 | -3.8 | -179.4 | -76 | 98 | 0 | 0 | 0 | 115.3 | N30 | N30-H33 PolarHBondContact OD1-CE1 3.49Å; N30-H33 VanDerWaalsContact OD1-CE1 3.27Å; N30-H33 PolarHBondContact OD1-ND1 3.31Å |
| 34 | M | 61.9 | Low | 63.3 | Low | 182 Ų | 182 | 153.9 Ų | 153.9 | 90% | 0.897 | 77% | 0.77 | S | S | * | * | S | Bend | trans | -120.9 | 12.6 | -179.7 | -64.7 | -65.1 | -72.2 | 0 | 0 | 113.3 | H36 | M34-H36 VanDerWaalsContact C-N 3.35Å; M34-H36 PolarHBondContact O-N 3.36Å |
| 35 | R | 70.5 | Confident | 63.5 | Low | 187 Ų | 187 | 155.5 Ų | 155.5 | 71% | 0.706 | 77% | 0.774 | S | S | * | * | | | trans | -90.5 | 78.9 | 174 | -62.3 | -178.5 | 84.1 | -169.5 | 3.7 | 108.2 | P37 | R35-P37 WeakPolarHBondContact O-CD 3.39Š|
| 36 | H | 72.7 | Confident | 63.9 | Low | 178 Ų | 178 | 153.8 Ų | 153.8 | 82% | 0.824 | 78% | 0.775 | S | S | * | * | | | trans | -61.4 | 120.6 | 172.2 | -153.2 | -68.6 | 0 | 0 | 0 | 108.4 | M34 | M34-H36 VanDerWaalsContact C-N 3.35Å; M34-H36 PolarHBondContact O-N 3.36Å |
| 37 | P | 73.4 | Confident | 64.1 | Low | 107 Ų | 107 | 153.8 Ų | 153.8 | 70% | 0.695 | 77% | 0.772 | S | S | * | * | | | trans | -65 | 150.5 | 167.5 | 26.6 | -30.1 | 0 | 0 | 0 | 109.7 | R35 | R35-P37 WeakPolarHBondContact O-CD 3.39Š|
| 38 | Q | 68.8 | Low | 65 | Low | 272 Ų | 272 | 162.3 Ų | 162.3 | 100% | 1.271 | 79% | 0.785 | S | S | * | * | | | trans | -54.4 | 0 | -178.8 | -66.2 | 177.5 | -61.1 | 0 | 0 | 113.6 | | |