| 1 | M | 55.5 | Low | 64.1 | Low | 234 Ų | 234 | 159.6 Ų | 159.6 | 100% | 1.153 | 82% | 0.822 | S | S | * | * | | | | 0 | 125.1 | 0 | -80.5 | 164.7 | 76.9 | 0 | 0 | 108.6 | | |
| 2 | K | 58.8 | Low | 63.5 | Low | 213 Ų | 213 | 159.7 Ų | 159.7 | 93% | 0.926 | 82% | 0.822 | S | S | * | * | | | trans | -110.3 | 122.1 | 167.8 | -97.2 | 178.9 | 172.7 | 176.3 | 0 | 106.9 | | |
| 3 | I | 70.8 | Confident | 62.8 | Low | 150 Ų | 150 | 151.8 Ų | 151.8 | 77% | 0.769 | 81% | 0.805 | S | S | * | * | | | trans | -94.4 | 117.2 | 173.1 | -61.6 | 168 | 0 | 0 | 0 | 106.1 | | |
| 4 | M | 72.3 | Confident | 62.1 | Low | 175 Ų | 175 | 151.6 Ų | 151.6 | 86% | 0.862 | 80% | 0.804 | S | S | * | * | | | trans | -102.8 | 108.1 | 179.1 | -150.2 | 169.1 | 67.5 | 0 | 0 | 107.4 | Y6 | M4-Y6 PolarHBondContact O-N 3.23Š|
| 5 | L | 64.9 | Low | 61.6 | Low | 158 Ų | 158 | 157.5 Ų | 157.5 | 83% | 0.827 | 81% | 0.811 | S | S | * | * | | | trans | -76.3 | 116.1 | 176 | -84.4 | 136.8 | 0 | 0 | 0 | 109.1 | | |
| 6 | Y | 69.9 | Low | 61.2 | Low | 206 Ų | 206 | 159.1 Ų | 159.1 | 81% | 0.808 | 82% | 0.817 | S | S | * | * | | | trans | -90.8 | 107.5 | 174.7 | -163.2 | -95.1 | 0 | 0 | 0 | 108.9 | M4 P8 | M4-Y6 PolarHBondContact O-N 3.23Å; Y6-P8 WeakPolarHBondContact O-CD 3.42Å |
| 7 | T | 65.9 | Low | 61.2 | Low | 117 Ų | 117 | 155.2 Ų | 155.2 | 72% | 0.718 | 81% | 0.806 | S | S | * | * | | | trans | -91.1 | 115.9 | 169.8 | 49 | 0 | 0 | 0 | 0 | 109 | S9 | T7-S9 PolarHBondContact O-N 3.23Š|
| 8 | P | 65.8 | Low | 61.4 | Low | 89 Ų | 89 | 154.3 Ų | 154.3 | 58% | 0.578 | 80% | 0.801 | S | S | * | * | | | trans | -67.8 | 121.8 | 175.9 | 26 | -31.2 | 0 | 0 | 0 | 110.2 | Y6 F10 | Y6-P8 WeakPolarHBondContact O-CD 3.42Å; P8-F10 PolarHBondContact O-N 3.41Å |
| 9 | S | 62.5 | Low | 61.5 | Low | 118 Ų | 118 | 153.8 Ų | 153.8 | 83% | 0.825 | 80% | 0.8 | S | S | * | * | | | trans | -69 | 105.9 | 173 | -36.7 | 0 | 0 | 0 | 0 | 109.3 | T7 S11 | T7-S9 PolarHBondContact O-N 3.23Å; S9-S11 PolarHBondContact O-N 2.78Å; S9-S11 VanDerWaalsContact O-N 3.1Å |
| 10 | F | 58.8 | Low | 61.6 | Low | 190 Ų | 190 | 152.3 Ų | 152.3 | 83% | 0.833 | 80% | 0.798 | S | S | * | * | | | trans | -75 | 99.7 | 170.5 | -89.3 | -87.4 | 0 | 0 | 0 | 109.7 | P8 I12 | P8-F10 PolarHBondContact O-N 3.41Å; F10-I12 PolarHBondContact O-N 3.32Å |
| 11 | S | 59.5 | Low | 61.9 | Low | 106 Ų | 106 | 150.1 Ų | 150.1 | 74% | 0.741 | 79% | 0.793 | S | S | * | * | | | trans | -73.5 | 105 | 165.3 | 172.5 | 0 | 0 | 0 | 0 | 108.7 | S9 G13 | S9-S11 PolarHBondContact O-N 2.78Å; S9-S11 VanDerWaalsContact O-N 3.1Å; S11-G13 PolarHBondContact O-N 2.92Å |
| 12 | I | 57.2 | Low | 62.4 | Low | 160 Ų | 160 | 146.9 Ų | 146.9 | 82% | 0.821 | 78% | 0.78 | S | S | * | * | | | trans | -76.5 | 69.7 | 163.1 | -80.1 | 157.1 | 0 | 0 | 0 | 107.2 | F10 N14 | F10-I12 PolarHBondContact O-N 3.32Å; I12-N14 PolarHBondContact O-N 3.06Å |
| 13 | G | 54.4 | Low | 62.9 | Low | 58 Ų | 58 | 143.6 Ų | 143.6 | 60% | 0.598 | 77% | 0.772 | S | S | * | * | | | trans | -90.6 | 82.7 | 174.2 | 0 | 0 | 0 | 0 | 0 | 110.1 | S11 | S11-G13 PolarHBondContact O-N 2.92Š|
| 14 | N | 53.9 | Low | 62.9 | Low | 149 Ų | 149 | 141.4 Ų | 141.4 | 80% | 0.797 | 77% | 0.767 | S | S | * | * | | | trans | 34.3 | 132.8 | 143.5 | -74 | -6 | 0 | 0 | 0 | 122.1 | I12 | I12-N14 PolarHBondContact O-N 3.06Š|
| 15 | R | 54.6 | Low | 62.5 | Low | 239 Ų | 239 | 138.5 Ų | 138.5 | 90% | 0.902 | 76% | 0.764 | S | S | * | * | | | trans | 85.8 | 78.6 | 162.2 | -62 | -163 | -166.4 | -109.5 | 4.3 | 117.4 | S17 | R15-S17 PolarHBondContact O-N 3.19Å; R15-S17 VanDerWaalsContact O-N 3.13Å |
| 16 | M | 55.3 | Low | 62.5 | Low | 184 Ų | 184 | 140 Ų | 140 | 91% | 0.906 | 76% | 0.764 | S | S | * | * | | | trans | -69.7 | 95.5 | 144 | -76.8 | -160.1 | -70.8 | 0 | 0 | 108.9 | I18 | M16-I18 PolarHBondContact O-N 3.18Š|
| 17 | S | 59.7 | Low | 62 | Low | 92 Ų | 92 | 139.3 Ų | 139.3 | 64% | 0.643 | 77% | 0.765 | S | S | * | * | | | trans | -75.5 | 101 | 157.6 | 66.4 | 0 | 0 | 0 | 0 | 107.1 | R15 N19 | R15-S17 PolarHBondContact O-N 3.19Å; R15-S17 VanDerWaalsContact O-N 3.13Å; S17-N19 PolarHBondContact O-N 3.14Å |
| 18 | I | 64.7 | Low | 61.6 | Low | 140 Ų | 140 | 139.5 Ų | 139.5 | 72% | 0.718 | 77% | 0.771 | S | S | * | * | | | trans | -67.4 | 109.1 | 170.2 | -52.2 | 172.2 | 0 | 0 | 0 | 105.2 | M16 T20 | M16-I18 PolarHBondContact O-N 3.18Å; I18-T20 PolarHBondContact O-N 3.1Å |
| 19 | N | 63.5 | Low | 61.5 | Low | 145 Ų | 145 | 144.4 Ų | 144.4 | 78% | 0.775 | 78% | 0.784 | S | S | * | * | | | trans | -63.3 | 90.5 | 169.9 | -70.2 | -31.7 | 0 | 0 | 0 | 107.2 | S17 P21 | S17-N19 PolarHBondContact O-N 3.14Å; N19-P21 WeakPolarHBondContact O-CD 3.23Å; N19-P21 VanDerWaalsContact O-CD 3.23Å |
| 20 | T | 64.6 | Low | 61.5 | Low | 123 Ų | 123 | 143.7 Ų | 143.7 | 76% | 0.755 | 79% | 0.785 | S | S | * | * | | | trans | -63.9 | 115.4 | 169.7 | 11.5 | 0 | 0 | 0 | 0 | 107.3 | I18 D22 | I18-T20 PolarHBondContact O-N 3.1Å; T20-D22 PolarHBondContact O-N 3.31Å |
| 21 | P | 68 | Low | 61.4 | Low | 106 Ų | 106 | 142.2 Ų | 142.2 | 69% | 0.688 | 78% | 0.78 | S | S | * | * | | | trans | -63.9 | 125.4 | 174.9 | 26 | -31.3 | 0 | 0 | 0 | 108.4 | N19 L23 | N19-P21 WeakPolarHBondContact O-CD 3.23Å; N19-P21 VanDerWaalsContact O-CD 3.23Å; P21-L23 PolarHBondContact O-N 3.11Å; P21-L23 VanDerWaalsContact O-N 3.07Å |
| 22 | D | 66.3 | Low | 61.4 | Low | 167 Ų | 167 | 145 Ų | 145 | 89% | 0.893 | 79% | 0.787 | S | S | * | * | | | trans | -70.8 | 102.1 | -179.5 | -144.9 | 1.7 | 0 | 0 | 0 | 108.4 | T20 | T20-D22 PolarHBondContact O-N 3.31Š|
| 23 | L | 69.1 | Low | 61.5 | Low | 144 Ų | 144 | 143.3 Ų | 143.3 | 75% | 0.754 | 78% | 0.778 | S | S | * | * | | | trans | -84 | 132.5 | -178.8 | -75.1 | 169.7 | 0 | 0 | 0 | 109.6 | P21 S25 | P21-L23 PolarHBondContact O-N 3.11Å; P21-L23 VanDerWaalsContact O-N 3.07Å; L23-S25 PolarHBondContact O-N 2.8Å; L23-S25 VanDerWaalsContact O-N 3.12Å |
| 24 | P | 70.5 | Confident | 61.6 | Low | 103 Ų | 103 | 144.8 Ų | 144.8 | 67% | 0.669 | 78% | 0.779 | S | S | * | * | | | trans | -61.7 | 120.8 | -177 | 23.6 | -32.4 | 0 | 0 | 0 | 110.7 | K26 | P24-K26 PolarHBondContact O-N 3.01Š|
| 25 | S | 63.4 | Low | 61.7 | Low | 115 Ų | 115 | 148 Ų | 148 | 80% | 0.804 | 78% | 0.78 | S | S | * | * | | | trans | -59.2 | 95.8 | 174.5 | 173.7 | 0 | 0 | 0 | 0 | 110.5 | L23 K27 | L23-S25 PolarHBondContact O-N 2.8Å; L23-S25 VanDerWaalsContact O-N 3.12Å; S25-K27 PolarHBondContact O-N 3.39Å |
| 26 | K | 65.2 | Low | 61.6 | Low | 188 Ų | 188 | 144.6 Ų | 144.6 | 82% | 0.817 | 77% | 0.772 | S | S | * | * | | | trans | -85.8 | 101.7 | 171 | -68.6 | -151.8 | 178.7 | -173.6 | 0 | 109.1 | P24 S28 | P24-K26 PolarHBondContact O-N 3.01Å; K26-S28 PolarHBondContact O-N 3.04Å |
| 27 | K | 59.7 | Low | 61.3 | Low | 193 Ų | 193 | 143.1 Ų | 143.1 | 84% | 0.839 | 77% | 0.768 | S | S | * | * | | | trans | -47.7 | 109.9 | 166 | -67.3 | 178.8 | 178.6 | 179.5 | 0 | 109.5 | S25 K29 | S25-K27 PolarHBondContact O-N 3.39Å; K27-K29 PolarHBondContact O-N 3.1Å; K27-K29 VanDerWaalsContact O-N 3.1Å |
| 28 | S | 57.7 | Low | 60.7 | Low | 120 Ų | 120 | 144.1 Ų | 144.1 | 84% | 0.839 | 78% | 0.775 | S | S | * | * | | | trans | -75.4 | 99.4 | 175.3 | 70 | 0 | 0 | 0 | 0 | 109.4 | K26 A30 | K26-S28 PolarHBondContact O-N 3.04Å; S28-A30 PolarHBondContact O-N 3.36Å |
| 29 | K | 63.3 | Low | 60.2 | Low | 193 Ų | 193 | 143 Ų | 143 | 84% | 0.839 | 78% | 0.779 | S | S | * | * | | | trans | -74.3 | 113.8 | 159.9 | -82.8 | -175 | 175.9 | -178.2 | 0 | 107.4 | K27 Q31 | K27-K29 PolarHBondContact O-N 3.1Å; K27-K29 VanDerWaalsContact O-N 3.1Å; K29-Q31 PolarHBondContact O-N 3.38Å |
| 30 | A | 62.1 | Low | 59.6 | Low | 102 Ų | 102 | 138.5 Ų | 138.5 | 84% | 0.843 | 77% | 0.767 | S | S | * | * | | | trans | -58.4 | 108.6 | 171.8 | 0 | 0 | 0 | 0 | 0 | 109.1 | S28 N32 | S28-A30 PolarHBondContact O-N 3.36Å; A30-N32 PolarHBondContact O-N 3.12Å |
| 31 | Q | 57.3 | Low | 58.6 | Low | 160 Ų | 160 | 143 Ų | 143 | 75% | 0.748 | 77% | 0.772 | S | S | * | * | | | trans | -84.3 | 104.5 | 171.1 | -74.4 | -174.4 | -13.4 | 0 | 0 | 108.2 | K29 I33 | K29-Q31 PolarHBondContact O-N 3.38Å; Q31-I33 VanDerWaalsContact C-N 3.28Å; Q31-I33 HydrophobicContact CB-CD1 4.26Å; Q31-I33 HydrophobicContact CB-CG1 3.96Å; Q31-I33 PolarHBondContact O-N 2.89Å |
| 32 | N | 58 | Low | 57.6 | Low | 163 Ų | 163 | 146.9 Ų | 146.9 | 87% | 0.872 | 77% | 0.774 | S | S | * | * | | | trans | -72.7 | 83.6 | 169.1 | -162.5 | -22.8 | 0 | 0 | 0 | 108.1 | A30 S34 | A30-N32 PolarHBondContact O-N 3.12Å; N32-S34 PolarHBondContact O-N 3.24Å |
| 33 | I | 59.5 | Low | 57 | Low | 125 Ų | 125 | 144.5 Ų | 144.5 | 64% | 0.641 | 77% | 0.766 | S | S | * | * | | | trans | -88.6 | 94 | 178 | -52.4 | 174 | 0 | 0 | 0 | 107.5 | Q31 R35 | Q31-I33 VanDerWaalsContact C-N 3.28Å; Q31-I33 HydrophobicContact CB-CD1 4.26Å; Q31-I33 HydrophobicContact CB-CG1 3.96Å; Q31-I33 PolarHBondContact O-N 2.89Å; I33-R35 PolarHBondContact O-N 3.06Å; I33-R35 VanDerWaalsContact O-N 3.11Å |
| 34 | S | 56.4 | Low | 56.1 | Low | 89 Ų | 89 | 144.1 Ų | 144.1 | 62% | 0.622 | 77% | 0.765 | S | S | * | * | | | trans | -53.9 | 110.6 | 167.2 | 175.8 | 0 | 0 | 0 | 0 | 109.5 | N32 K36 | N32-S34 PolarHBondContact O-N 3.24Å; S34-K36 PolarHBondContact O-N 3.07Å |
| 35 | R | 57.7 | Low | 55.2 | Low | 217 Ų | 217 | 148.4 Ų | 148.4 | 82% | 0.819 | 78% | 0.776 | S | S | * | * | | | trans | -76.1 | 70.9 | 173.3 | -64.9 | -173 | -172 | -168.1 | 3.1 | 109.6 | I33 Y42 | I33-R35 PolarHBondContact O-N 3.06Å; I33-R35 VanDerWaalsContact O-N 3.11Å; R35-Y42 PolarHBondContact NH1-OH 2.82Å; R35-Y42 VanDerWaalsContact NH1-OH 3.1Å |
| 36 | K | 50.8 | Low | 54.5 | Low | 167 Ų | 167 | 154.1 Ų | 154.1 | 73% | 0.726 | 78% | 0.779 | S | S | * | * | | | trans | -106.2 | 114.3 | 164.5 | -113.3 | 175.8 | 175.8 | 177.9 | 0 | 107.2 | S34 | S34-K36 PolarHBondContact O-N 3.07Š|
| 37 | N | 50.3 | Low | 53.7 | Low | 154 Ų | 154 | 150.1 Ų | 150.1 | 82% | 0.824 | 78% | 0.776 | S | S | * | * | | | trans | 81.4 | 74.7 | 160.8 | -36.6 | -13.5 | 0 | 0 | 0 | 115.3 | | |
| 38 | S | 47.2 | Very low | 53.2 | Low | 113 Ų | 113 | 150.5 Ų | 150.5 | 79% | 0.79 | 78% | 0.777 | S | S | * | * | | | trans | -135.8 | 89.9 | 160.8 | 163.4 | 0 | 0 | 0 | 0 | 107.9 | | |
| 39 | S | 53.3 | Low | 52.9 | Low | 116 Ų | 116 | 151 Ų | 151 | 81% | 0.811 | 78% | 0.775 | S | S | * | * | | | trans | -68.4 | 129.4 | 162.5 | 44 | 0 | 0 | 0 | 0 | 108.9 | | |
| 40 | G | 50.9 | Low | 52.1 | Low | 50 Ų | 50 | 152.9 Ų | 152.9 | 52% | 0.515 | 78% | 0.777 | S | S | . | * | S | Bend | trans | 82.5 | 139.5 | 165.3 | 0 | 0 | 0 | 0 | 0 | 115.1 | | |
| 41 | Y | 44.8 | Very low | 51.4 | Low | 218 Ų | 218 | 152.1 Ų | 152.1 | 86% | 0.855 | 77% | 0.771 | S | S | * | * | | | trans | 84.8 | 53.2 | 170.3 | -40.9 | -71.3 | 0 | 0 | 0 | 117.2 | T43 | Y41-T43 VanDerWaalsContact O-N 3.14Å; Y41-T43 PolarHBondContact O-N 3.06Å; Y41-T43 VanDerWaalsContact C-N 3.29Å |
| 42 | Y | 46.9 | Very low | 50.9 | Low | 187 Ų | 187 | 149.6 Ų | 149.6 | 73% | 0.733 | 77% | 0.77 | S | S | * | * | | | trans | -74.3 | 86 | 146.6 | -102.6 | -84.9 | 0 | 0 | 0 | 109.1 | R35 N44 | R35-Y42 PolarHBondContact NH1-OH 2.82Å; R35-Y42 VanDerWaalsContact NH1-OH 3.1Å; Y42-N44 PolarHBondContact O-N 3.13Å |
| 43 | T | 53 | Low | 50.5 | Low | 118 Ų | 118 | 148.7 Ų | 148.7 | 72% | 0.724 | 77% | 0.765 | S | S | * | * | | | trans | -77.9 | 93.6 | 163.2 | 52.4 | 0 | 0 | 0 | 0 | 108.4 | Y41 Q45 | Y41-T43 VanDerWaalsContact O-N 3.14Å; Y41-T43 PolarHBondContact O-N 3.06Å; Y41-T43 VanDerWaalsContact C-N 3.29Å; T43-Q45 PolarHBondContact O-N 3.25Å |
| 44 | N | 50 | Low | 50.2 | Low | 136 Ų | 136 | 152.8 Ų | 152.8 | 73% | 0.727 | 77% | 0.772 | S | S | * | * | | | trans | -64.1 | 113.6 | 168.7 | -97 | -44.6 | 0 | 0 | 0 | 109 | Y42 R46 | Y42-N44 PolarHBondContact O-N 3.13Å; N44-R46 PolarHBondContact O-N 2.91Å |
| 45 | Q | 51.5 | Low | 49.7 | Very low | 192 Ų | 192 | 157.4 Ų | 157.4 | 90% | 0.897 | 78% | 0.781 | S | S | * | * | S | Bend | trans | -68.3 | 68.5 | 170.8 | -72.9 | -176.7 | -4.6 | 0 | 0 | 111.2 | T43 | T43-Q45 PolarHBondContact O-N 3.25Š|
| 46 | R | 49.2 | Very low | 49.4 | Very low | 235 Ų | 235 | 155.3 Ų | 155.3 | 89% | 0.887 | 79% | 0.786 | S | S | * | * | | | trans | -130.8 | 53.3 | 164.3 | -148.7 | 175.2 | -167.7 | 177.4 | 3.3 | 109.3 | N44 | N44-R46 PolarHBondContact O-N 2.91Š|
| 47 | S | 48.1 | Very low | 49.2 | Very low | 105 Ų | 105 | 153.2 Ų | 153.2 | 73% | 0.734 | 79% | 0.789 | S | S | * | * | | | trans | -117.9 | 60.4 | -173.9 | 48.7 | 0 | 0 | 0 | 0 | 112.1 | | |
| 48 | K | 50.3 | Low | 49.2 | Very low | 201 Ų | 201 | 152.2 Ų | 152.2 | 87% | 0.874 | 79% | 0.788 | S | S | * | * | S | Bend | trans | -150.2 | 55.5 | 158.8 | -70.3 | -165.5 | -179.1 | 177.2 | 0 | 111.1 | | |
| 49 | T | 49.7 | Very low | 49.3 | Very low | 131 Ų | 131 | 153.3 Ų | 153.3 | 80% | 0.804 | 78% | 0.781 | S | S | * | * | S | Bend | trans | -163.5 | 10.9 | 165.8 | -1.7 | 0 | 0 | 0 | 0 | 116.3 | | |
| 50 | R | 47.3 | Very low | 49.3 | Very low | 231 Ų | 231 | 157.2 Ų | 157.2 | 87% | 0.872 | 79% | 0.786 | S | S | * | * | | | trans | -115.3 | 73.5 | 169.6 | -80.9 | -176.8 | 174.3 | 167.7 | -4.1 | 109.6 | | |
| 51 | A | 48.2 | Very low | 49.1 | Very low | 86 Ų | 86 | 162.9 Ų | 162.9 | 71% | 0.711 | 80% | 0.797 | S | S | * | * | | | trans | -121.8 | 22.6 | 167.5 | 0 | 0 | 0 | 0 | 0 | 111 | | |
| 52 | C | 45.9 | Very low | 49.2 | Very low | 108 Ų | 108 | 157.5 Ų | 157.5 | 73% | 0.73 | 79% | 0.791 | S | S | * | * | | | trans | -108.8 | 31.5 | 176.2 | -59.5 | 0 | 0 | 0 | 0 | 111.4 | R54 | C52-R54 PolarHBondContact O-N 3.39Š|
| 53 | D | 50.5 | Low | 49 | Very low | 143 Ų | 143 | 155.7 Ų | 155.7 | 77% | 0.765 | 80% | 0.799 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -80.4 | 29.1 | 176.3 | -66.3 | -25.4 | 0 | 0 | 0 | 112.5 | | |
| 54 | R | 51.7 | Low | 48.9 | Very low | 211 Ų | 211 | 161 Ų | 161 | 80% | 0.796 | 81% | 0.806 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -112.4 | -0.1 | -178.9 | -77 | -168.1 | -74.6 | -146.3 | -2 | 115.2 | C52 | C52-R54 PolarHBondContact O-N 3.39Š|
| 55 | F | 46.5 | Very low | 48.6 | Very low | 186 Ų | 186 | 159.3 Ų | 159.3 | 82% | 0.816 | 80% | 0.804 | S | S | * | * | S | Bend | trans | -144.7 | 99.7 | 176.1 | -61.9 | -84 | 0 | 0 | 0 | 108.3 | | |
| 56 | L | 51.1 | Low | 48.2 | Very low | 174 Ų | 174 | 158.4 Ų | 158.4 | 91% | 0.911 | 81% | 0.806 | S | S | * | * | | | trans | -174.6 | 131.8 | 141.5 | -93.5 | 172.2 | 0 | 0 | 0 | 107.8 | | |
| 57 | P | 47.5 | Very low | 48.3 | Very low | 122 Ų | 122 | 151.8 Ų | 151.8 | 79% | 0.792 | 80% | 0.795 | S | S | * | * | | | trans | -79.9 | 148.8 | -163.5 | 31.4 | -33.6 | 0 | 0 | 0 | 113.7 | | |
| 58 | V | 48.7 | Very low | 48.3 | Very low | 134 Ų | 134 | 152.2 Ų | 152.2 | 81% | 0.812 | 79% | 0.794 | S | S | * | * | | | trans | -40.3 | 134.9 | 168.6 | 175.9 | 0 | 0 | 0 | 0 | 113.3 | | |
| 59 | E | 50.9 | Low | 48.6 | Very low | 135 Ų | 135 | 150.2 Ų | 150.2 | 63% | 0.631 | 79% | 0.791 | S | S | * | * | | | trans | 173.1 | 90.2 | 135 | -86.5 | -92 | 159.4 | 0 | 0 | 108.2 | K61 | E59-K61 IonicContact OE1-NZ 3.32Å; E59-K61 PolarHBondContact OE1-NZ 3.27Å; E59-K61 IonicContact OE2-NZ 2.78Å; E59-K61 PolarHBondContact OE2-NZ 3.21Å |
| 60 | E | 53.3 | Low | 48.6 | Very low | 198 Ų | 198 | 149.5 Ų | 149.5 | 93% | 0.925 | 79% | 0.787 | S | S | * | * | | | trans | -118.6 | 91.1 | 159 | -84.5 | -166.9 | 169.8 | 0 | 0 | 108.9 | | |
| 61 | K | 47 | Very low | 48.6 | Very low | 169 Ų | 169 | 142.5 Ų | 142.5 | 74% | 0.735 | 77% | 0.773 | S | S | * | * | | | trans | -82.4 | 105.6 | 159.5 | -72.9 | 173.3 | -178.1 | 117.2 | 0 | 107.5 | E59 | E59-K61 IonicContact OE1-NZ 3.32Å; E59-K61 PolarHBondContact OE1-NZ 3.27Å; E59-K61 IonicContact OE2-NZ 2.78Å; E59-K61 PolarHBondContact OE2-NZ 3.21Å |
| 62 | S | 45.3 | Very low | 48.9 | Very low | 105 Ų | 105 | 148 Ų | 148 | 73% | 0.734 | 78% | 0.777 | S | S | * | * | | | trans | -136.5 | 89.5 | 161.9 | -173.3 | 0 | 0 | 0 | 0 | 109.6 | R64 | S62-R64 PolarHBondContact O-N 3.3Š|
| 63 | V | 43.4 | Very low | 49.5 | Very low | 149 Ų | 149 | 149.6 Ų | 149.6 | 90% | 0.903 | 78% | 0.778 | S | S | * | * | | | trans | -76.7 | 106.9 | 164.4 | 179.5 | 0 | 0 | 0 | 0 | 106.3 | | |
| 64 | R | 50.1 | Low | 49.2 | Very low | 231 Ų | 231 | 152.9 Ų | 152.9 | 87% | 0.872 | 79% | 0.785 | S | S | * | * | | | trans | -131.9 | 109.2 | 161.8 | -152.5 | 159.2 | -175.3 | 120.6 | -1.7 | 110.2 | S62 | S62-R64 PolarHBondContact O-N 3.3Š|
| 65 | S | 45.3 | Very low | 49.2 | Very low | 99 Ų | 99 | 148.5 Ų | 148.5 | 69% | 0.692 | 78% | 0.782 | S | S | * | * | | | trans | -60.2 | 143.6 | -174.3 | 43.5 | 0 | 0 | 0 | 0 | 114.2 | S67 | S65-S67 PolarHBondContact O-N 3.1Š|
| 66 | N | 41.9 | Very low | 49.3 | Very low | 174 Ų | 174 | 150.1 Ų | 150.1 | 93% | 0.93 | 81% | 0.807 | S | S | * | * | | | trans | -60.8 | 110.2 | 169.6 | -66.6 | -35.1 | 0 | 0 | 0 | 110.9 | | |
| 67 | S | 51.1 | Low | 49.3 | Very low | 95 Ų | 95 | 148.9 Ų | 148.9 | 66% | 0.664 | 80% | 0.801 | S | S | * | * | | | trans | -135 | 99 | 162.2 | 62.8 | 0 | 0 | 0 | 0 | 109.2 | S65 | S65-S67 PolarHBondContact O-N 3.1Š|
| 68 | T | 48.7 | Very low | 49.3 | Very low | 115 Ų | 115 | 150.3 Ų | 150.3 | 71% | 0.706 | 80% | 0.802 | S | S | * | * | | | trans | 49.4 | 84.9 | 144 | -38.3 | 0 | 0 | 0 | 0 | 116.6 | T70 | T68-T70 HydrophobicContact CG2-CG2 3.79Å; T68-T70 WeakPolarHBondContact CG2-OG1 3.5Å; T68-T70 PolarHBondContact O-N 3.44Å |
| 69 | I | 55.6 | Low | 49.4 | Very low | 159 Ų | 159 | 151.2 Ų | 151.2 | 82% | 0.815 | 80% | 0.801 | S | S | * | * | | | trans | -82.5 | 88.2 | 158.8 | -62 | 174.1 | 0 | 0 | 0 | 107.3 | | |
| 70 | T | 50.7 | Low | 49.3 | Very low | 115 Ų | 115 | 152.2 Ų | 152.2 | 71% | 0.706 | 81% | 0.811 | S | S | * | * | | | trans | -124.1 | 82 | 166.4 | 52.1 | 0 | 0 | 0 | 0 | 108.8 | T68 | T68-T70 HydrophobicContact CG2-CG2 3.79Å; T68-T70 WeakPolarHBondContact CG2-OG1 3.5Å; T68-T70 PolarHBondContact O-N 3.44Å |
| 71 | S | 47.4 | Very low | 49 | Very low | 85 Ų | 85 | 149.3 Ų | 149.3 | 59% | 0.594 | 80% | 0.804 | S | S | * | * | | | trans | -177.7 | 54.5 | 165.7 | 59.8 | 0 | 0 | 0 | 0 | 113 | | |
| 72 | Y | 54.6 | Low | 49.2 | Very low | 200 Ų | 200 | 148 Ų | 148 | 78% | 0.784 | 81% | 0.809 | S | S | * | * | S | Bend | trans | -136.1 | 88.2 | 161.8 | -69.3 | -74 | 0 | 0 | 0 | 111.8 | | |
| 73 | L | 57.6 | Low | 49.5 | Very low | 143 Ų | 143 | 151.1 Ų | 151.1 | 75% | 0.749 | 81% | 0.814 | S | S | * | * | | | trans | 79.1 | 91.9 | 135.3 | -56.2 | 166.6 | 0 | 0 | 0 | 117.2 | | |
| 74 | K | 44.8 | Very low | 49.9 | Very low | 211 Ų | 211 | 151.2 Ų | 151.2 | 92% | 0.917 | 81% | 0.807 | S | S | * | * | | | trans | -74.1 | 119.3 | 144.5 | -171.4 | 178.7 | -172.6 | -178.8 | 0 | 107.1 | | |
| 75 | T | 51.8 | Low | 49.9 | Very low | 120 Ų | 120 | 144.6 Ų | 144.6 | 74% | 0.736 | 80% | 0.802 | S | S | * | * | | | trans | -118.3 | 137.8 | 168.1 | 36.7 | 0 | 0 | 0 | 0 | 109.3 | | |
| 76 | V | 49.4 | Very low | 50.3 | Low | 219 Ų | 219 | 148.7 Ų | 148.7 | 100% | 1.327 | 81% | 0.812 | S | S | * | * | | | trans | -43.9 | 0 | -166.7 | -165.7 | 0 | 0 | 0 | 0 | 115.1 | | |