| 1 | C | 49.6 | Very low | 65.4 | Low | 177 Ų | 177 | 139.1 Ų | 139.1 | 100% | 1.196 | 80% | 0.797 | S | S | * | * | | | | 0 | 102.4 | 0 | -67.8 | 0 | 0 | 0 | 0 | 109.1 | S3 | C1-S3 PolarHBondContact O-N 3.23Š|
| 2 | N | 50.9 | Low | 66.1 | Low | 172 Ų | 172 | 138.9 Ų | 138.9 | 92% | 0.92 | 80% | 0.8 | S | S | * | * | | | trans | -92.9 | 90.4 | 175.8 | -76.5 | -16.5 | 0 | 0 | 0 | 108.6 | H4 | N2-H4 PolarHBondContact O-N 2.96Š|
| 3 | S | 65.3 | Low | 66.9 | Low | 114 Ų | 114 | 136.3 Ų | 136.3 | 80% | 0.797 | 79% | 0.788 | S | S | * | * | | | trans | -95.1 | 77.8 | 164.4 | 62 | 0 | 0 | 0 | 0 | 108.4 | C1 S5 | C1-S3 PolarHBondContact O-N 3.23Å; S3-S5 PolarHBondContact O-N 3.35Å |
| 4 | H | 67.1 | Low | 67.6 | Low | 167 Ų | 167 | 135.3 Ų | 135.3 | 77% | 0.773 | 79% | 0.788 | S | S | * | * | | | trans | -72.8 | 90.8 | 160.4 | -162.9 | 85.7 | 0 | 0 | 0 | 105.6 | N2 K6 | N2-H4 PolarHBondContact O-N 2.96Å; H4-K6 VanDerWaalsContact C-N 3.31Å; H4-K6 PolarHBondContact O-N 2.92Å |
| 5 | S | 66.4 | Low | 68.1 | Low | 103 Ų | 103 | 138.4 Ų | 138.4 | 72% | 0.72 | 79% | 0.792 | S | S | * | * | | | trans | -63.8 | 100.2 | 173.5 | -173.4 | 0 | 0 | 0 | 0 | 106.1 | S3 S7 | S3-S5 PolarHBondContact O-N 3.35Å; S5-S7 PolarHBondContact O-N 3.11Å; S5-S7 VanDerWaalsContact O-N 3.07Å |
| 6 | K | 64.6 | Low | 68.6 | Low | 171 Ų | 171 | 142.4 Ų | 142.4 | 74% | 0.743 | 80% | 0.798 | S | S | * | * | | | trans | -60.5 | 114.5 | 172.2 | -72.3 | 179.3 | 178.5 | -179.6 | 0 | 105 | H4 D8 | H4-K6 VanDerWaalsContact C-N 3.31Å; H4-K6 PolarHBondContact O-N 2.92Å; K6-D8 PolarHBondContact O-N 3.19Å |
| 7 | S | 70.5 | Confident | 68.9 | Low | 107 Ų | 107 | 140.2 Ų | 140.2 | 75% | 0.748 | 79% | 0.793 | S | S | * | * | | | trans | -50.6 | 105.5 | 175.2 | 177.2 | 0 | 0 | 0 | 0 | 108.1 | S5 N9 | S5-S7 PolarHBondContact O-N 3.11Å; S5-S7 VanDerWaalsContact O-N 3.07Å; S7-N9 PolarHBondContact O-N 3.18Å |
| 8 | D | 71.1 | Confident | 68.8 | Low | 126 Ų | 126 | 139.4 Ų | 139.4 | 67% | 0.674 | 79% | 0.794 | S | S | * | * | | | trans | -59.9 | 113.3 | 177 | -72.7 | -69.5 | 0 | 0 | 0 | 107.1 | K6 I10 | K6-D8 PolarHBondContact O-N 3.19Å; D8-I10 HydrophobicContact CB-CD1 4.14Å; D8-I10 HydrophobicContact CB-CG1 3.82Å; D8-I10 PolarHBondContact O-N 3.02Å |
| 9 | N | 69.4 | Low | 68.8 | Low | 156 Ų | 156 | 137.3 Ų | 137.3 | 83% | 0.834 | 79% | 0.788 | S | S | * | * | | | trans | -76.4 | 67.4 | 179.7 | -136.6 | -92.5 | 0 | 0 | 0 | 108.2 | S7 P11 | S7-N9 PolarHBondContact O-N 3.18Å; N9-P11 VanDerWaalsContact O-CD 3.28Å; N9-P11 WeakPolarHBondContact O-CD 3.27Å |
| 10 | I | 73.4 | Confident | 68.9 | Low | 132 Ų | 132 | 136.1 Ų | 136.1 | 68% | 0.677 | 79% | 0.788 | S | S | * | * | | | trans | -81 | 114.5 | 179.6 | -48.5 | 176.1 | 0 | 0 | 0 | 106.7 | D8 V12 | D8-I10 HydrophobicContact CB-CD1 4.14Å; D8-I10 HydrophobicContact CB-CG1 3.82Å; D8-I10 PolarHBondContact O-N 3.02Å; I10-V12 PolarHBondContact O-N 2.85Å; I10-V12 VanDerWaalsContact O-N 3.08Å |
| 11 | P | 71.8 | Confident | 68.9 | Low | 105 Ų | 105 | 135.7 Ų | 135.7 | 68% | 0.682 | 79% | 0.788 | S | S | * | * | | | trans | -62.9 | 117.7 | 174.4 | 24.8 | -30.9 | 0 | 0 | 0 | 108.5 | N9 T13 | N9-P11 VanDerWaalsContact O-CD 3.28Å; N9-P11 WeakPolarHBondContact O-CD 3.27Å; P11-T13 PolarHBondContact O-N 2.87Å |
| 12 | V | 73.8 | Confident | 69.8 | Low | 137 Ų | 137 | 129.3 Ų | 129.3 | 83% | 0.83 | 75% | 0.753 | S | S | * | * | | | trans | -68.9 | 105.3 | 173.7 | 179.7 | 0 | 0 | 0 | 0 | 107.2 | I10 P14 | I10-V12 PolarHBondContact O-N 2.85Å; I10-V12 VanDerWaalsContact O-N 3.08Å; V12-P14 WeakPolarHBondContact O-CD 3.47Å |
| 13 | T | 75.4 | Confident | 70.5 | Confident | 105 Ų | 105 | 130.6 Ų | 130.6 | 64% | 0.644 | 75% | 0.751 | S | S | * | * | | | trans | -74.2 | 126.2 | 169.6 | 44.9 | 0 | 0 | 0 | 0 | 108.3 | P11 Q15 | P11-T13 PolarHBondContact O-N 2.87Å; T13-Q15 PolarHBondContact O-N 3.12Å |
| 14 | P | 77.5 | Confident | 70.7 | Confident | 122 Ų | 122 | 132.8 Ų | 132.8 | 79% | 0.792 | 75% | 0.748 | S | S | * | * | | | trans | -59.8 | 114 | 171.3 | -21.5 | 32.4 | 0 | 0 | 0 | 108.8 | V12 K16 | V12-P14 WeakPolarHBondContact O-CD 3.47Å; P14-K16 PolarHBondContact O-N 3.11Å |
| 15 | Q | 75.6 | Confident | 70.9 | Confident | 182 Ų | 182 | 131.3 Ų | 131.3 | 85% | 0.85 | 74% | 0.744 | S | S | * | * | | | trans | -69 | 103.7 | 171.1 | -69.4 | -127.7 | 10.3 | 0 | 0 | 107.7 | T13 C17 | T13-Q15 PolarHBondContact O-N 3.12Å; Q15-C17 PolarHBondContact O-N 2.94Å |
| 16 | K | 75.6 | Confident | 71.1 | Confident | 203 Ų | 203 | 133.8 Ų | 133.8 | 88% | 0.883 | 74% | 0.744 | S | S | * | * | | | trans | -79.1 | 107.8 | 173.8 | -155.2 | 164.7 | -177.6 | -172.9 | 0 | 106.9 | P14 | P14-K16 PolarHBondContact O-N 3.11Š|
| 17 | C | 74.2 | Confident | 71.4 | Confident | 105 Ų | 105 | 134 Ų | 134 | 71% | 0.709 | 75% | 0.748 | S | S | * | * | | | trans | -54.4 | 141.2 | 175.9 | -59 | 0 | 0 | 0 | 0 | 109.5 | Q15 S19 | Q15-C17 PolarHBondContact O-N 2.94Å; C17-S19 PolarHBondContact O-N 3.44Å |
| 18 | P | 67.1 | Low | 71.3 | Confident | 126 Ų | 126 | 135 Ų | 135 | 82% | 0.818 | 75% | 0.745 | S | S | * | * | | | trans | -62.9 | 105.6 | 168.4 | 26.3 | -30.8 | 0 | 0 | 0 | 107.7 | S20 | P18-S20 VanDerWaalsContact C-N 3.27Å; P18-S20 PolarHBondContact O-N 3.04Å |
| 19 | S | 68.8 | Low | 71.1 | Confident | 98 Ų | 98 | 137.4 Ų | 137.4 | 69% | 0.685 | 75% | 0.752 | S | S | * | * | | | trans | -75.6 | 88.8 | 169.7 | -169.6 | 0 | 0 | 0 | 0 | 107.2 | C17 T21 | C17-S19 PolarHBondContact O-N 3.44Å; S19-T21 PolarHBondContact O-N 2.92Å; S19-T21 PolarHBondContact OG-OG1 2.97Å |
| 20 | S | 70.9 | Confident | 70.7 | Confident | 113 Ų | 113 | 137.1 Ų | 137.1 | 79% | 0.79 | 75% | 0.746 | S | S | * | * | | | trans | -74.5 | 76.4 | 168.3 | -170.1 | 0 | 0 | 0 | 0 | 108.8 | P18 | P18-S20 VanDerWaalsContact C-N 3.27Å; P18-S20 PolarHBondContact O-N 3.04Å |
| 21 | T | 67.7 | Low | 70.3 | Confident | 128 Ų | 128 | 135.9 Ų | 135.9 | 79% | 0.785 | 75% | 0.749 | S | S | * | * | | | trans | -116.4 | 67.3 | 161.5 | 43 | 0 | 0 | 0 | 0 | 107.2 | S19 | S19-T21 PolarHBondContact O-N 2.92Å; S19-T21 PolarHBondContact OG-OG1 2.97Å |
| 22 | G | 68.8 | Low | 69.8 | Low | 44 Ų | 44 | 137.9 Ų | 137.9 | 45% | 0.454 | 75% | 0.749 | S | S | . | * | | | trans | -157.6 | 80.7 | 176.6 | 0 | 0 | 0 | 0 | 0 | 107.5 | | |
| 23 | F | 65.2 | Low | 68.9 | Low | 199 Ų | 199 | 141.5 Ų | 141.5 | 87% | 0.873 | 75% | 0.749 | S | S | * | * | | | trans | 169 | 94.1 | 136.4 | -74.5 | -59 | 0 | 0 | 0 | 106.1 | I25 | F23-I25 VanDerWaalsContact C-N 3.26Å; F23-I25 VanDerWaalsContact O-N 3.11Å; F23-I25 HydrophobicContact CB-CG1 4.38Å; F23-I25 PolarHBondContact O-N 2.93Å |
| 24 | H | 70.8 | Confident | 68.2 | Low | 160 Ų | 160 | 145.4 Ų | 145.4 | 74% | 0.741 | 76% | 0.76 | S | S | * | * | | | trans | -76.7 | 90 | 160.9 | -175.6 | 90.3 | 0 | 0 | 0 | 105.8 | Q26 | H24-Q26 PolarHBondContact O-N 3.27Å; H24-Q26 VanDerWaalsContact O-N 3.12Å |
| 25 | I | 70.7 | Confident | 67.3 | Low | 135 Ų | 135 | 141.8 Ų | 141.8 | 69% | 0.692 | 75% | 0.745 | S | S | * | * | | | trans | -72 | 104 | 165.2 | -56.9 | 173.5 | 0 | 0 | 0 | 104.2 | F23 E27 | F23-I25 VanDerWaalsContact C-N 3.26Å; F23-I25 VanDerWaalsContact O-N 3.11Å; F23-I25 HydrophobicContact CB-CG1 4.38Å; F23-I25 PolarHBondContact O-N 2.93Å; I25-E27 VanDerWaalsContact C-N 3.34Å; I25-E27 PolarHBondContact O-N 3.02Å |
| 26 | Q | 71.4 | Confident | 66.6 | Low | 155 Ų | 155 | 139.3 Ų | 139.3 | 72% | 0.724 | 74% | 0.742 | S | S | * | * | | | trans | -70.3 | 100.6 | 169.2 | -158.7 | 158.6 | 84.6 | 0 | 0 | 105.2 | H24 N28 | H24-Q26 PolarHBondContact O-N 3.27Å; H24-Q26 VanDerWaalsContact O-N 3.12Å; Q26-N28 VanDerWaalsContact C-N 3.31Å; Q26-N28 PolarHBondContact O-N 3.02Å |
| 27 | E | 70.1 | Confident | 65.9 | Low | 176 Ų | 176 | 136.7 Ų | 136.7 | 82% | 0.822 | 74% | 0.737 | S | S | * | * | | | trans | -62.8 | 103.6 | 166 | -58.1 | -148.3 | 111.3 | 0 | 0 | 105.2 | I25 E29 | I25-E27 VanDerWaalsContact C-N 3.34Å; I25-E27 PolarHBondContact O-N 3.02Å; E27-E29 VanDerWaalsContact C-N 3.33Å; E27-E29 PolarHBondContact O-N 3.08Å |
| 28 | N | 68.8 | Low | 65 | Low | 129 Ų | 129 | 136.9 Ų | 136.9 | 69% | 0.69 | 74% | 0.737 | S | S | * | * | | | trans | -62 | 101.5 | 176.6 | 177.6 | 97.2 | 0 | 0 | 0 | 106.8 | Q26 E30 | Q26-N28 VanDerWaalsContact C-N 3.31Å; Q26-N28 PolarHBondContact O-N 3.02Å; N28-E30 PolarHBondContact O-N 3.07Å |
| 29 | E | 66.3 | Low | 64.6 | Low | 176 Ų | 176 | 139 Ų | 139 | 82% | 0.822 | 73% | 0.73 | S | S | * | * | | | trans | -50.2 | 112.9 | 168.3 | 56.6 | -164.5 | 102.5 | 0 | 0 | 108.8 | E27 S31 | E27-E29 VanDerWaalsContact C-N 3.33Å; E27-E29 PolarHBondContact O-N 3.08Å; E29-S31 PolarHBondContact O-N 3.04Å |
| 30 | E | 61.9 | Low | 64.1 | Low | 149 Ų | 149 | 142.4 Ų | 142.4 | 70% | 0.696 | 74% | 0.739 | S | S | * | * | | | trans | -7.7 | 103.6 | 162.6 | -178.4 | 169.3 | 70.1 | 0 | 0 | 114.5 | N28 H32 | N28-E30 PolarHBondContact O-N 3.07Å; E30-H32 PolarHBondContact O-N 3.04Å; E30-H32 PolarHBondContact OE1-NE2 2.82Å; E30-H32 IonicContact OE1-NE2 3.19Å; E30-H32 IonicContact OE1-CE1 3.6Å; E30-H32 IonicContact OE1-CD2 3.76Å |
| 31 | S | 63.1 | Low | 63.6 | Low | 107 Ų | 107 | 148.4 Ų | 148.4 | 75% | 0.748 | 75% | 0.745 | S | S | * | * | | | trans | -69.7 | 86.3 | 167.2 | -65.2 | 0 | 0 | 0 | 0 | 109 | E29 Y33 | E29-S31 PolarHBondContact O-N 3.04Å; S31-Y33 PolarHBondContact O-N 2.86Å; S31-Y33 VanDerWaalsContact O-N 3.11Å |
| 32 | H | 62.9 | Low | 63.1 | Low | 146 Ų | 146 | 151.8 Ų | 151.8 | 68% | 0.676 | 75% | 0.745 | S | S | * | * | | | trans | -58.3 | 109.8 | 162.9 | -84.9 | 165.8 | 0 | 0 | 0 | 109.9 | E30 | E30-H32 PolarHBondContact O-N 3.04Å; E30-H32 PolarHBondContact OE1-NE2 2.82Å; E30-H32 IonicContact OE1-NE2 3.19Å; E30-H32 IonicContact OE1-CE1 3.6Å; E30-H32 IonicContact OE1-CD2 3.76Å |
| 33 | Y | 55.1 | Low | 62.5 | Low | 213 Ų | 213 | 155.6 Ų | 155.6 | 84% | 0.835 | 77% | 0.765 | S | S | * | * | | | trans | -144.8 | 67.3 | 155.5 | -142.8 | -90.6 | 0 | 0 | 0 | 110.8 | S31 G35 | S31-Y33 PolarHBondContact O-N 2.86Å; S31-Y33 VanDerWaalsContact O-N 3.11Å; Y33-G35 PolarHBondContact O-N 3.01Å |
| 34 | E | 60.6 | Low | 61.9 | Low | 188 Ų | 188 | 158.1 Ų | 158.1 | 88% | 0.879 | 79% | 0.786 | S | S | * | * | | | trans | -75.6 | 64.4 | 161.9 | -74.5 | -70.2 | 110 | 0 | 0 | 109.2 | T36 | E34-T36 PolarHBondContact O-N 2.89Š|
| 35 | G | 58.1 | Low | 61.4 | Low | 45 Ų | 45 | 158 Ų | 158 | 46% | 0.464 | 79% | 0.788 | S | S | . | * | | | trans | -86.4 | 90.5 | 172.2 | 0 | 0 | 0 | 0 | 0 | 109.9 | Y33 L37 | Y33-G35 PolarHBondContact O-N 3.01Å; G35-L37 PolarHBondContact O-N 3.46Å |
| 36 | T | 61.1 | Low | 60.9 | Low | 130 Ų | 130 | 159.2 Ų | 159.2 | 80% | 0.798 | 79% | 0.793 | S | S | * | * | | | trans | -47.4 | 118.9 | 176.1 | -48.4 | 0 | 0 | 0 | 0 | 111.6 | E34 P38 | E34-T36 PolarHBondContact O-N 2.89Å; T36-P38 VanDerWaalsContact O-CD 3.27Å; T36-P38 WeakPolarHBondContact O-CD 3.28Å |
| 37 | L | 60.3 | Low | 60.4 | Low | 148 Ų | 148 | 159.4 Ų | 159.4 | 78% | 0.775 | 80% | 0.797 | S | S | * | * | | | trans | -64.2 | 116.4 | 174.5 | -68.1 | 172.5 | 0 | 0 | 0 | 110.2 | G35 Y39 | G35-L37 PolarHBondContact O-N 3.46Å; L37-Y39 PolarHBondContact O-N 3.49Å |
| 38 | P | 55.4 | Low | 59.8 | Low | 110 Ų | 110 | 158.5 Ų | 158.5 | 71% | 0.714 | 80% | 0.795 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -81.8 | 38.7 | -176.2 | 34.7 | -36.4 | 0 | 0 | 0 | 113.6 | T36 | T36-P38 VanDerWaalsContact O-CD 3.27Å; T36-P38 WeakPolarHBondContact O-CD 3.28Å |
| 39 | Y | 58 | Low | 59.2 | Low | 171 Ų | 171 | 160.3 Ų | 160.3 | 67% | 0.671 | 80% | 0.802 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -119.3 | 15 | -175.2 | -74.4 | -77.2 | 0 | 0 | 0 | 115.3 | L37 | L37-Y39 PolarHBondContact O-N 3.49Š|
| 40 | L | 58.6 | Low | 58.8 | Low | 168 Ų | 168 | 159.3 Ų | 159.3 | 88% | 0.88 | 80% | 0.8 | S | S | * | * | | | trans | -104.2 | 53 | 171.1 | -75.1 | 171.4 | 0 | 0 | 0 | 112.5 | | |
| 41 | R | 61.1 | Low | 58.5 | Low | 240 Ų | 240 | 160 Ų | 160 | 91% | 0.906 | 81% | 0.808 | S | S | * | * | | | trans | -135.7 | 58.4 | 165.1 | -78.5 | -74.5 | -172.3 | 156 | 0.2 | 110 | | |
| 42 | Y | 56.6 | Low | 58.2 | Low | 198 Ų | 198 | 164.1 Ų | 164.1 | 78% | 0.776 | 81% | 0.812 | S | S | * | * | | | trans | -94.5 | 104 | 158.5 | -70.4 | -77 | 0 | 0 | 0 | 108.6 | | |
| 43 | S | 57.2 | Low | 57.8 | Low | 125 Ų | 125 | 165.6 Ų | 165.6 | 87% | 0.874 | 82% | 0.824 | S | S | * | * | | | trans | -163.6 | 99 | 157.7 | -68.7 | 0 | 0 | 0 | 0 | 107.6 | | |
| 44 | L | 51.4 | Low | 58 | Low | 251 Ų | 251 | 161.3 Ų | 161.3 | 100% | 1.314 | 82% | 0.823 | S | S | * | * | | | trans | -122.7 | 0 | 164.7 | -116.1 | 155 | 0 | 0 | 0 | 106.8 | | |