| 1 | M | 34.8 | Very low | 30.8 | Very low | 232 Ų | 232 | 145.4 Ų | 145.4 | 100% | 1.143 | 88% | 0.876 | S | S | * | * | | | | 0 | 99.7 | 0 | -71.7 | -163.6 | -164.8 | 0 | 0 | 106.2 | C3 | M1-C3 PolarHBondContact O-N 3.07Š|
| 2 | D | 30.9 | Very low | 30.8 | Very low | 163 Ų | 163 | 142 Ų | 142 | 87% | 0.872 | 86% | 0.864 | S | S | * | * | | | trans | -82.3 | 101.2 | -174.9 | -67.9 | -60.3 | 0 | 0 | 0 | 110.1 | S4 | D2-S4 PolarHBondContact O-N 3.17Å; D2-S4 VanDerWaalsContact O-N 3.17Å |
| 3 | C | 33.7 | Very low | 30.9 | Very low | 122 Ų | 122 | 139.9 Ų | 139.9 | 82% | 0.824 | 86% | 0.859 | S | S | * | * | | | trans | -67.5 | 107.4 | 173.2 | -82.2 | 0 | 0 | 0 | 0 | 110 | M1 C5 | M1-C3 PolarHBondContact O-N 3.07Å; C3-C5 PolarHBondContact O-N 2.87Å |
| 4 | S | 29.6 | Very low | 30.8 | Very low | 117 Ų | 117 | 135.7 Ų | 135.7 | 82% | 0.818 | 86% | 0.858 | S | S | * | * | | | trans | -76.9 | 105 | 165.1 | -58.1 | 0 | 0 | 0 | 0 | 109.2 | D2 | D2-S4 PolarHBondContact O-N 3.17Å; D2-S4 VanDerWaalsContact O-N 3.17Å |
| 5 | C | 34.1 | Very low | 30.7 | Very low | 122 Ų | 122 | 135.3 Ų | 135.3 | 82% | 0.824 | 85% | 0.853 | S | S | * | * | | | trans | -131.1 | 79.4 | 167.1 | -79.6 | 0 | 0 | 0 | 0 | 109.6 | C3 K7 | C3-C5 PolarHBondContact O-N 2.87Å; C5-K7 PolarHBondContact O-N 3.06Å |
| 6 | A | 28.5 | Very low | 30.5 | Very low | 101 Ų | 101 | 136.3 Ų | 136.3 | 84% | 0.835 | 85% | 0.85 | S | S | * | * | | | trans | -74.9 | 109.2 | 161.5 | 0 | 0 | 0 | 0 | 0 | 108.8 | | |
| 7 | K | 31.9 | Very low | 30.5 | Very low | 208 Ų | 208 | 135.4 Ų | 135.4 | 90% | 0.904 | 85% | 0.849 | S | S | * | * | | | trans | -145.1 | 89.8 | 159.5 | -107.9 | 171.7 | -178.6 | 173.6 | 0 | 108.7 | C5 | C5-K7 PolarHBondContact O-N 3.06Š|
| 8 | S | 26.7 | Very low | 30.4 | Very low | 118 Ų | 118 | 131.9 Ų | 131.9 | 83% | 0.825 | 84% | 0.844 | S | S | * | * | | | trans | -88.5 | 118.1 | 167.7 | -60.3 | 0 | 0 | 0 | 0 | 108 | | |
| 9 | S | 27 | Very low | 30.5 | Very low | 117 Ų | 117 | 131.8 Ų | 131.8 | 82% | 0.818 | 85% | 0.847 | S | S | * | * | | | trans | -169.6 | 107.9 | 159.9 | -75.2 | 0 | 0 | 0 | 0 | 109 | | |
| 10 | S | 33 | Very low | 30.5 | Very low | 127 Ų | 127 | 128.4 Ų | 128.4 | 89% | 0.888 | 84% | 0.837 | S | S | * | * | | | trans | 175.1 | 115.5 | 134.6 | -75.1 | 0 | 0 | 0 | 0 | 109 | | |
| 11 | I | 28.3 | Very low | 30.6 | Very low | 172 Ų | 172 | 128.5 Ų | 128.5 | 88% | 0.882 | 84% | 0.841 | S | S | * | * | | | trans | -103.7 | 125.2 | 172.1 | -50.9 | 163.6 | 0 | 0 | 0 | 105.5 | | |
| 12 | S | 31.2 | Very low | 30.6 | Very low | 105 Ų | 105 | 123 Ų | 123 | 73% | 0.734 | 83% | 0.825 | S | S | * | * | | | trans | -173.2 | 115.6 | 134.7 | -135.2 | 0 | 0 | 0 | 0 | 113.5 | | |
| 13 | S | 32 | Very low | 30.6 | Very low | 115 Ų | 115 | 117.8 Ų | 117.8 | 80% | 0.804 | 81% | 0.81 | S | S | * | * | | | | 51.9 | 95 | 124.2 | -35.1 | 0 | 0 | 0 | 0 | 119.8 | | |
| 14 | G | 29.6 | Very low | 30.5 | Very low | 81 Ų | 81 | 118.1 Ų | 118.1 | 84% | 0.835 | 81% | 0.812 | S | S | * | * | | | trans | -154.2 | 80.5 | 160.2 | 0 | 0 | 0 | 0 | 0 | 110.7 | | |
| 15 | T | 29.4 | Very low | 30.4 | Very low | 129 Ų | 129 | 120.8 Ų | 120.8 | 79% | 0.791 | 81% | 0.812 | S | S | * | * | | | trans | -90.8 | 124.8 | 165.8 | 50.3 | 0 | 0 | 0 | 0 | 108.9 | | |
| 16 | L | 28.1 | Very low | 30.2 | Very low | 152 Ų | 152 | 120.9 Ų | 120.9 | 80% | 0.796 | 81% | 0.813 | S | S | * | * | | | | 157.2 | 122.6 | 117.3 | -79.7 | 168.7 | 0 | 0 | 0 | 111.3 | | |
| 17 | S | 29.7 | Very low | 30.3 | Very low | 121 Ų | 121 | 121.1 Ų | 121.1 | 85% | 0.846 | 81% | 0.809 | S | S | * | * | | | trans | 66.6 | 76.9 | 146.7 | -50.7 | 0 | 0 | 0 | 0 | 117.6 | | |
| 18 | G | 29.5 | Very low | 30.2 | Very low | 72 Ų | 72 | 116 Ų | 116 | 74% | 0.742 | 81% | 0.806 | S | S | * | * | | | trans | -146.2 | 97.1 | 157.3 | 0 | 0 | 0 | 0 | 0 | 108.8 | G20 | G18-G20 PolarHBondContact O-N 2.84Š|
| 19 | S | 32.4 | Very low | 30.3 | Very low | 131 Ų | 131 | 114 Ų | 114 | 92% | 0.916 | 80% | 0.803 | S | S | * | * | | | trans | -62.2 | 82.5 | 175.4 | -54 | 0 | 0 | 0 | 0 | 110.3 | | |
| 20 | G | 29.4 | Very low | 30.4 | Very low | 62 Ų | 62 | 114 Ų | 114 | 64% | 0.639 | 80% | 0.802 | S | S | * | * | | | trans | -104.8 | 65.3 | 173.2 | 0 | 0 | 0 | 0 | 0 | 110.5 | G18 S22 | G18-G20 PolarHBondContact O-N 2.84Å; G20-S22 PolarHBondContact O-N 3.14Å |
| 21 | S | 33 | Very low | 30.2 | Very low | 132 Ų | 132 | 115 Ų | 115 | 92% | 0.923 | 80% | 0.803 | S | S | * | * | | | trans | -73.7 | 80.4 | 165.8 | -64.6 | 0 | 0 | 0 | 0 | 108.5 | | |
| 22 | S | 35.2 | Very low | 30.5 | Very low | 116 Ų | 116 | 112.2 Ų | 112.2 | 81% | 0.811 | 80% | 0.799 | S | S | * | * | | | trans | -111 | 119.5 | 171.7 | 51.1 | 0 | 0 | 0 | 0 | 109.6 | G20 | G20-S22 PolarHBondContact O-N 3.14Š|
| 23 | G | 30.9 | Very low | 30.4 | Very low | 54 Ų | 54 | 110.9 Ų | 110.9 | 56% | 0.557 | 80% | 0.802 | S | S | * | * | | | trans | 119.5 | 57.7 | 158.4 | 0 | 0 | 0 | 0 | 0 | 115.8 | H25 | G23-H25 PolarHBondContact O-CD2 2.99Å; G23-H25 PolarHBondContact O-N 2.87Å; G23-H25 VanDerWaalsContact O-N 3.11Å |
| 24 | C | 31.1 | Very low | 30.3 | Very low | 129 Ų | 129 | 110.8 Ų | 110.8 | 87% | 0.872 | 80% | 0.801 | S | S | * | * | | | trans | -66.9 | 102.2 | 157.2 | -60.8 | 0 | 0 | 0 | 0 | 108.5 | | |
| 25 | H | 27.2 | Very low | 30.3 | Very low | 173 Ų | 173 | 112.8 Ų | 112.8 | 80% | 0.801 | 80% | 0.802 | S | S | * | * | | | trans | -97.8 | 77.3 | 166.6 | -67.4 | -90.8 | 0 | 0 | 0 | 108.7 | G23 S27 | G23-H25 PolarHBondContact O-CD2 2.99Å; G23-H25 PolarHBondContact O-N 2.87Å; G23-H25 VanDerWaalsContact O-N 3.11Å; H25-S27 PolarHBondContact O-N 3.38Å |
| 26 | S | 30.6 | Very low | 30.5 | Very low | 123 Ų | 123 | 113.6 Ų | 113.6 | 86% | 0.86 | 80% | 0.802 | S | S | * | * | | | trans | -88.8 | 91.8 | 162.3 | -64.7 | 0 | 0 | 0 | 0 | 107.8 | | |
| 27 | S | 29.7 | Very low | 30.6 | Very low | 107 Ų | 107 | 116 Ų | 116 | 75% | 0.748 | 81% | 0.806 | S | S | * | * | | | trans | -68 | 149 | 167.9 | 28.3 | 0 | 0 | 0 | 0 | 111.6 | H25 | H25-S27 PolarHBondContact O-N 3.38Š|
| 28 | A | 31 | Very low | 30.6 | Very low | 100 Ų | 100 | 115.4 Ų | 115.4 | 83% | 0.826 | 80% | 0.801 | S | S | * | * | | | trans | 65.1 | 114.3 | 172.2 | 0 | 0 | 0 | 0 | 0 | 114.6 | | |
| 29 | G | 28 | Very low | 30.7 | Very low | 75 Ų | 75 | 117.1 Ų | 117.1 | 77% | 0.773 | 80% | 0.801 | S | S | * | * | | | cis | 101.1 | 72.3 | 46 | 0 | 0 | 0 | 0 | 0 | 108.5 | | |
| 30 | C | 27.9 | Very low | 30.6 | Very low | 118 Ų | 118 | 115.6 Ų | 115.6 | 80% | 0.797 | 80% | 0.796 | S | S | * | * | | | trans | -146.6 | 102 | 165.8 | -52.9 | 0 | 0 | 0 | 0 | 109 | S32 | C30-S32 PolarHBondContact O-N 3.14Š|
| 31 | T | 29.4 | Very low | 30.7 | Very low | 147 Ų | 147 | 119.2 Ų | 119.2 | 90% | 0.902 | 80% | 0.801 | S | S | * | * | | | trans | -43.1 | 116.1 | 161.2 | 47.3 | 0 | 0 | 0 | 0 | 111 | | |
| 32 | S | 34.3 | Very low | 30.8 | Very low | 114 Ų | 114 | 117.4 Ų | 117.4 | 80% | 0.797 | 79% | 0.788 | S | S | * | * | | | trans | -129.7 | 104.5 | 160.3 | -74.5 | 0 | 0 | 0 | 0 | 107 | C30 S34 | C30-S32 PolarHBondContact O-N 3.14Å; S32-S34 PolarHBondContact O-N 3.35Å |
| 33 | G | 29.8 | Very low | 30.6 | Very low | 77 Ų | 77 | 115 Ų | 115 | 79% | 0.794 | 78% | 0.782 | S | S | * | * | | | trans | -55.8 | 122.4 | 176.7 | 0 | 0 | 0 | 0 | 0 | 110.1 | | |
| 34 | S | 30.3 | Very low | 30.6 | Very low | 114 Ų | 114 | 122.9 Ų | 122.9 | 80% | 0.797 | 80% | 0.797 | S | S | * | * | | | trans | -168.5 | 106.2 | 144.6 | -77.5 | 0 | 0 | 0 | 0 | 106.3 | S32 N36 | S32-S34 PolarHBondContact O-N 3.35Å; S34-N36 VanDerWaalsContact C-N 3.3Å; S34-N36 PolarHBondContact O-N 2.88Å |
| 35 | S | 30.2 | Very low | 30.4 | Very low | 123 Ų | 123 | 120.5 Ų | 120.5 | 86% | 0.86 | 79% | 0.794 | S | S | * | * | | | trans | -63.5 | 84.3 | 177 | -53.7 | 0 | 0 | 0 | 0 | 110.5 | | |
| 36 | N | 32.8 | Very low | 30.5 | Very low | 145 Ų | 145 | 119.2 Ų | 119.2 | 78% | 0.775 | 79% | 0.791 | S | S | * | * | | | trans | -136.4 | 92.2 | 160.1 | -95.6 | 5 | 0 | 0 | 0 | 107.8 | S34 S38 | S34-N36 VanDerWaalsContact C-N 3.3Å; S34-N36 PolarHBondContact O-N 2.88Å; N36-S38 PolarHBondContact O-N 2.9Å |
| 37 | K | 29.4 | Very low | 30.5 | Very low | 203 Ų | 203 | 120.1 Ų | 120.1 | 88% | 0.883 | 79% | 0.787 | S | S | * | * | | | trans | -69.7 | 75.7 | 168.8 | -65 | 176.8 | -179.1 | 173.7 | 0 | 108.3 | C39 | K37-C39 PolarHBondContact O-N 2.8Š|
| 38 | S | 29.7 | Very low | 30.5 | Very low | 108 Ų | 108 | 122.5 Ų | 122.5 | 76% | 0.755 | 79% | 0.791 | S | S | * | * | | | trans | -83 | 88 | 158.9 | -66.6 | 0 | 0 | 0 | 0 | 105.9 | N36 A40 | N36-S38 PolarHBondContact O-N 2.9Å; S38-A40 PolarHBondContact O-N 2.89Å |
| 39 | C | 31.8 | Very low | 30.5 | Very low | 108 Ų | 108 | 122.3 Ų | 122.3 | 73% | 0.73 | 78% | 0.784 | S | S | * | * | | | trans | -51.7 | 100.9 | 157.1 | -39.1 | 0 | 0 | 0 | 0 | 105.1 | K37 D41 | K37-C39 PolarHBondContact O-N 2.8Å; C39-D41 PolarHBondContact O-N 2.71Å |
| 40 | A | 31.2 | Very low | 30.7 | Very low | 99 Ų | 99 | 124.9 Ų | 124.9 | 82% | 0.818 | 79% | 0.789 | S | S | * | * | | | trans | -66.9 | 80.3 | 149.8 | 0 | 0 | 0 | 0 | 0 | 103.7 | S38 S42 | S38-A40 PolarHBondContact O-N 2.89Å; A40-S42 PolarHBondContact O-N 2.76Å |
| 41 | D | 32.2 | Very low | 30.7 | Very low | 138 Ų | 138 | 122.8 Ų | 122.8 | 74% | 0.738 | 79% | 0.788 | S | S | * | * | | | trans | -48.2 | 118.6 | 166.9 | -172.1 | 4.9 | 0 | 0 | 0 | 104.9 | C39 G43 | C39-D41 PolarHBondContact O-N 2.71Å; D41-G43 PolarHBondContact O-N 3.04Å |
| 42 | S | 34.4 | Very low | 30.8 | Very low | 94 Ų | 94 | 122.2 Ų | 122.2 | 66% | 0.657 | 79% | 0.79 | S | S | * | * | | | trans | -62.3 | 84.7 | 178.2 | 50.8 | 0 | 0 | 0 | 0 | 106.5 | A40 Y44 | A40-S42 PolarHBondContact O-N 2.76Å; S42-Y44 PolarHBondContact O-N 3.1Å |
| 43 | G | 29.6 | Very low | 30.5 | Very low | 67 Ų | 67 | 120.5 Ų | 120.5 | 69% | 0.691 | 79% | 0.791 | S | S | * | * | | | trans | -56 | 106.2 | 173.8 | 0 | 0 | 0 | 0 | 0 | 106.8 | D41 G45 | D41-G43 PolarHBondContact O-N 3.04Å; G43-G45 VanDerWaalsContact C-N 3.32Å; G43-G45 PolarHBondContact O-N 3.14Å |
| 44 | Y | 31.4 | Very low | 30.4 | Very low | 219 Ų | 219 | 125.2 Ų | 125.2 | 86% | 0.859 | 80% | 0.796 | S | S | * | * | | | trans | -42.2 | 101.3 | 159.4 | -90.8 | -102.9 | 0 | 0 | 0 | 108.2 | S42 I46 | S42-Y44 PolarHBondContact O-N 3.1Å; Y44-I46 PolarHBondContact O-N 3.17Å |
| 45 | G | 27.8 | Very low | 30.4 | Very low | 78 Ų | 78 | 125.4 Ų | 125.4 | 80% | 0.804 | 80% | 0.797 | S | S | * | * | | | trans | -77.1 | 71.2 | 173.5 | 0 | 0 | 0 | 0 | 0 | 110.3 | G43 | G43-G45 VanDerWaalsContact C-N 3.32Å; G43-G45 PolarHBondContact O-N 3.14Å |
| 46 | I | 29.7 | Very low | 30.5 | Very low | 146 Ų | 146 | 124.6 Ų | 124.6 | 75% | 0.749 | 80% | 0.798 | S | S | * | * | | | trans | 47.9 | 97.6 | 140.1 | -53.1 | -179.5 | 0 | 0 | 0 | 116.1 | Y44 | Y44-I46 PolarHBondContact O-N 3.17Š|
| 47 | N | 29.9 | Very low | 30.4 | Very low | 143 Ų | 143 | 123.3 Ų | 123.3 | 77% | 0.765 | 80% | 0.8 | S | S | * | * | | | trans | -25.5 | 128.8 | 142.4 | -171.4 | 14.2 | 0 | 0 | 0 | 113 | S49 | N47-S49 PolarHBondContact O-N 3.06Š|
| 48 | N | 30 | Very low | 30.3 | Very low | 156 Ų | 156 | 117 Ų | 117 | 83% | 0.834 | 79% | 0.793 | S | S | * | * | S | Bend | trans | -46.1 | 103.7 | 179.9 | -145.3 | 10 | 0 | 0 | 0 | 111.4 | | |
| 49 | S | 30.2 | Very low | 30.4 | Very low | 97 Ų | 97 | 117.3 Ų | 117.3 | 68% | 0.678 | 80% | 0.795 | S | S | * | * | | | trans | -151.2 | 107.4 | 167.6 | -78 | 0 | 0 | 0 | 0 | 109.8 | N47 G51 | N47-S49 PolarHBondContact O-N 3.06Å; S49-G51 PolarHBondContact O-N 3.45Å |
| 50 | S | 32.7 | Very low | 30.2 | Very low | 128 Ų | 128 | 120.8 Ų | 120.8 | 90% | 0.895 | 80% | 0.8 | S | S | * | * | | | trans | -37.8 | 120.6 | 165.9 | 38.4 | 0 | 0 | 0 | 0 | 113.5 | | |
| 51 | G | 28.7 | Very low | 30.3 | Very low | 75 Ų | 75 | 122.1 Ų | 122.1 | 77% | 0.773 | 80% | 0.804 | S | S | * | * | | | trans | -179.2 | 111.3 | 171.6 | 0 | 0 | 0 | 0 | 0 | 112.8 | S49 | S49-G51 PolarHBondContact O-N 3.45Š|
| 52 | S | 29.9 | Very low | 30.3 | Very low | 135 Ų | 135 | 121.2 Ų | 121.2 | 94% | 0.944 | 81% | 0.808 | S | S | * | * | | | trans | -55.5 | 145.1 | 178.6 | -50.2 | 0 | 0 | 0 | 0 | 114.5 | | |
| 53 | G | 28.5 | Very low | 30.1 | Very low | 78 Ų | 78 | 119.7 Ų | 119.7 | 80% | 0.804 | 81% | 0.807 | S | S | * | * | | | trans | 164.4 | 102.9 | 164.3 | 0 | 0 | 0 | 0 | 0 | 114.5 | | |
| 54 | I | 28.7 | Very low | 30.2 | Very low | 176 Ų | 176 | 124.6 Ų | 124.6 | 90% | 0.903 | 82% | 0.816 | S | S | * | * | | | trans | -75 | 131.6 | 171.7 | 33 | 167 | 0 | 0 | 0 | 111.1 | | |
| 55 | S | 29.7 | Very low | 30.3 | Very low | 118 Ų | 118 | 118.6 Ų | 118.6 | 83% | 0.825 | 81% | 0.806 | S | S | * | * | | | trans | -139.8 | 100.3 | 162.3 | -67 | 0 | 0 | 0 | 0 | 109.9 | | |
| 56 | A | 31.4 | Very low | 30.3 | Very low | 106 Ų | 106 | 122.8 Ų | 122.8 | 88% | 0.876 | 81% | 0.81 | S | S | * | * | | | trans | -82.7 | 115.2 | 164.6 | 0 | 0 | 0 | 0 | 0 | 108.2 | | |
| 57 | S | 30.8 | Very low | 30.4 | Very low | 118 Ų | 118 | 124.1 Ų | 124.1 | 83% | 0.825 | 81% | 0.81 | S | S | * | * | | | trans | -120.3 | 102.8 | 167.5 | -81.3 | 0 | 0 | 0 | 0 | 108.8 | | |
| 58 | G | 27.5 | Very low | 30.5 | Very low | 70 Ų | 70 | 121.8 Ų | 121.8 | 72% | 0.722 | 81% | 0.805 | S | S | * | * | | | trans | -69.6 | 153.4 | 160.1 | 0 | 0 | 0 | 0 | 0 | 110.4 | | |
| 59 | S | 31.2 | Very low | 30.6 | Very low | 114 Ų | 114 | 125 Ų | 125 | 80% | 0.797 | 81% | 0.806 | S | S | * | * | | | trans | -152.1 | 97.8 | 157.8 | -76.3 | 0 | 0 | 0 | 0 | 107.3 | S61 | S59-S61 PolarHBondContact O-N 3.24Š|
| 60 | E | 29 | Very low | 30.6 | Very low | 182 Ų | 182 | 128.7 Ų | 128.7 | 85% | 0.85 | 81% | 0.812 | S | S | * | * | | | trans | -57.9 | 109.3 | 171.6 | -54.9 | 173.3 | 139.7 | 0 | 0 | 107.7 | S62 | E60-S62 VanDerWaalsContact C-N 3.27Å; E60-S62 PolarHBondContact O-N 2.86Å |
| 61 | S | 33.7 | Very low | 30.7 | Very low | 127 Ų | 127 | 128.4 Ų | 128.4 | 89% | 0.888 | 81% | 0.81 | S | S | * | * | | | trans | -74.9 | 88.1 | 175.5 | -66 | 0 | 0 | 0 | 0 | 108.9 | S59 | S59-S61 PolarHBondContact O-N 3.24Š|
| 62 | S | 31.2 | Very low | 30.8 | Very low | 118 Ų | 118 | 130 Ų | 130 | 83% | 0.825 | 81% | 0.809 | S | S | * | * | | | trans | -76.5 | 114.3 | 169.9 | -62.8 | 0 | 0 | 0 | 0 | 109.8 | E60 | E60-S62 VanDerWaalsContact C-N 3.27Å; E60-S62 PolarHBondContact O-N 2.86Å |
| 63 | G | 29.9 | Very low | 30.8 | Very low | 62 Ų | 62 | 128.3 Ų | 128.3 | 64% | 0.639 | 80% | 0.798 | S | S | * | * | | | trans | 162 | 100.9 | 172.5 | 0 | 0 | 0 | 0 | 0 | 107.9 | | |
| 64 | I | 32.9 | Very low | 30.9 | Very low | 170 Ų | 170 | 133.6 Ų | 133.6 | 87% | 0.872 | 80% | 0.798 | S | S | * | * | | | | -149.9 | 134 | 73.4 | -74.2 | 137.8 | 0 | 0 | 0 | 109.3 | | |
| 65 | S | 31.8 | Very low | 31.2 | Very low | 94 Ų | 94 | 132.7 Ų | 132.7 | 66% | 0.657 | 80% | 0.795 | S | S | * | * | | | trans | -71 | 123.3 | -178.1 | -179.8 | 0 | 0 | 0 | 0 | 111.6 | K67 | S65-K67 PolarHBondContact O-N 3.38Å; S65-K67 VanDerWaalsContact O-N 3.14Å |
| 66 | N | 29.1 | Very low | 31.3 | Very low | 166 Ų | 166 | 133 Ų | 133 | 89% | 0.888 | 79% | 0.793 | S | S | * | * | | | trans | -70.4 | 97.6 | 170.3 | -80.6 | -23.5 | 0 | 0 | 0 | 110.2 | | |
| 67 | K | 32.3 | Very low | 31.5 | Very low | 174 Ų | 174 | 134.9 Ų | 134.9 | 76% | 0.757 | 79% | 0.786 | S | S | * | * | | | trans | -114.5 | 95.4 | 163.6 | -73 | -173.4 | -179.4 | 177.5 | 0 | 110.5 | S65 | S65-K67 PolarHBondContact O-N 3.38Å; S65-K67 VanDerWaalsContact O-N 3.14Å |
| 68 | S | 30.9 | Very low | 31.6 | Very low | 94 Ų | 94 | 134.3 Ų | 134.3 | 66% | 0.657 | 78% | 0.778 | S | S | * | * | | | trans | 59.2 | 113.9 | 132.1 | 57.6 | 0 | 0 | 0 | 0 | 120.5 | | |
| 69 | R | 32.3 | Very low | 31.7 | Very low | 224 Ų | 224 | 135.7 Ų | 135.7 | 85% | 0.845 | 78% | 0.776 | S | S | * | * | | | | 88.3 | 119 | 127 | -69.6 | 178.9 | 178.3 | 154.5 | -1.2 | 119.1 | | |
| 70 | E | 31.2 | Very low | 31.7 | Very low | 173 Ų | 173 | 136.8 Ų | 136.8 | 81% | 0.808 | 78% | 0.778 | S | S | * | * | | | trans | 58.7 | 98.8 | 142.3 | -82.2 | 162.4 | 118.5 | 0 | 0 | 118.5 | | |
| 71 | S | 33.4 | Very low | 31.7 | Very low | 123 Ų | 123 | 133 Ų | 133 | 86% | 0.86 | 77% | 0.771 | S | S | * | * | | | | -156.5 | 120.9 | 129.7 | -85.6 | 0 | 0 | 0 | 0 | 111.1 | | |
| 72 | S | 31.7 | Very low | 31.6 | Very low | 108 Ų | 108 | 132.6 Ų | 132.6 | 76% | 0.755 | 77% | 0.768 | S | S | * | * | | | trans | -21.7 | 129.7 | 165.2 | 53.6 | 0 | 0 | 0 | 0 | 117.4 | | |
| 73 | S | 29.5 | Very low | 31.4 | Very low | 100 Ų | 100 | 131.8 Ų | 131.8 | 70% | 0.699 | 76% | 0.763 | S | S | * | * | | | | 160 | 118 | 108.7 | -72.7 | 0 | 0 | 0 | 0 | 112.1 | | |
| 74 | K | 31.4 | Very low | 31.5 | Very low | 188 Ų | 188 | 138.3 Ų | 138.3 | 82% | 0.817 | 78% | 0.777 | S | S | * | * | | | trans | 54.7 | 79 | 144.5 | -54.9 | -178.4 | -176.5 | 177.3 | 0 | 118 | | |
| 75 | D | 34.4 | Very low | 31.3 | Very low | 157 Ų | 157 | 141.7 Ų | 141.7 | 84% | 0.84 | 78% | 0.779 | S | S | * | * | | | trans | -133.1 | 73.5 | 141 | -81.8 | -42.2 | 0 | 0 | 0 | 108.3 | I77 | D75-I77 PolarHBondContact O-N 3.25Š|
| 76 | V | 32.6 | Very low | 31.3 | Very low | 126 Ų | 126 | 142.3 Ų | 142.3 | 76% | 0.764 | 78% | 0.783 | S | S | * | * | | | trans | -73.5 | 83.1 | 165.6 | 178.8 | 0 | 0 | 0 | 0 | 106.5 | T78 | V76-T78 PolarHBondContact O-N 3.21Å; V76-T78 VanDerWaalsContact O-N 3.14Å |
| 77 | I | 34.2 | Very low | 31.4 | Very low | 145 Ų | 145 | 140.5 Ų | 140.5 | 74% | 0.744 | 78% | 0.783 | S | S | * | * | | | trans | -78.8 | 91.2 | 157.6 | -57.3 | 180 | 0 | 0 | 0 | 105.4 | D75 S79 | D75-I77 PolarHBondContact O-N 3.25Å; I77-S79 VanDerWaalsContact C-N 3.35Å; I77-S79 PolarHBondContact O-N 3.23Å |
| 78 | T | 33.1 | Very low | 31.3 | Very low | 106 Ų | 106 | 143.7 Ų | 143.7 | 65% | 0.65 | 79% | 0.791 | S | S | * | * | | | trans | -51.2 | 98.8 | 170.8 | -53.4 | 0 | 0 | 0 | 0 | 108.7 | V76 V80 | V76-T78 PolarHBondContact O-N 3.21Å; V76-T78 VanDerWaalsContact O-N 3.14Å; T78-V80 PolarHBondContact O-N 2.9Å |
| 79 | S | 29.4 | Very low | 31.3 | Very low | 98 Ų | 98 | 145 Ų | 145 | 69% | 0.685 | 80% | 0.8 | S | S | * | * | | | trans | -71.7 | 99.2 | 169.5 | -63.2 | 0 | 0 | 0 | 0 | 107 | I77 S81 | I77-S79 VanDerWaalsContact C-N 3.35Å; I77-S79 PolarHBondContact O-N 3.23Å; S79-S81 VanDerWaalsContact C-N 3.31Å; S79-S81 PolarHBondContact O-N 3.47Å; S79-S81 PolarHBondContact O-OG 3.39Å |
| 80 | V | 31 | Very low | 31.2 | Very low | 138 Ų | 138 | 138.2 Ų | 138.2 | 84% | 0.836 | 80% | 0.799 | S | S | * | * | | | trans | -61.8 | 100.6 | 168.5 | -86.9 | 0 | 0 | 0 | 0 | 107.6 | T78 S82 | T78-V80 PolarHBondContact O-N 2.9Å; V80-S82 PolarHBondContact O-N 3.3Å |
| 81 | S | 29.9 | Very low | 31.1 | Very low | 101 Ų | 101 | 134.9 Ų | 134.9 | 71% | 0.706 | 80% | 0.801 | S | S | * | * | | | trans | -72.7 | 115.5 | -174.8 | -60.8 | 0 | 0 | 0 | 0 | 108.6 | S79 S83 | S79-S81 VanDerWaalsContact C-N 3.31Å; S79-S81 PolarHBondContact O-N 3.47Å; S79-S81 PolarHBondContact O-OG 3.39Å; S81-S83 PolarHBondContact O-N 2.84Å; S81-S83 VanDerWaalsContact O-N 3.07Å |
| 82 | S | 31.1 | Very low | 31.1 | Very low | 119 Ų | 119 | 133 Ų | 133 | 83% | 0.832 | 79% | 0.793 | S | S | * | * | | | trans | -67.2 | 97 | 165 | 35 | 0 | 0 | 0 | 0 | 108.6 | V80 | V80-S82 PolarHBondContact O-N 3.3Š|
| 83 | S | 28.2 | Very low | 31 | Very low | 102 Ų | 102 | 135.9 Ų | 135.9 | 71% | 0.713 | 80% | 0.8 | S | S | * | * | | | trans | -157.5 | 74.8 | 176.6 | -78.1 | 0 | 0 | 0 | 0 | 111.7 | S81 | S81-S83 PolarHBondContact O-N 2.84Å; S81-S83 VanDerWaalsContact O-N 3.07Å |
| 84 | E | 31.6 | Very low | 31.5 | Very low | 199 Ų | 199 | 137.2 Ų | 137.2 | 93% | 0.93 | 80% | 0.804 | S | S | * | * | | | trans | -119.8 | 94.2 | 150.9 | -70.5 | -163.4 | 136.9 | 0 | 0 | 108.4 | | |
| 85 | R | 28.7 | Very low | 31.3 | Very low | 241 Ų | 241 | 133.2 Ų | 133.2 | 91% | 0.909 | 79% | 0.791 | S | S | * | * | | | trans | -63.8 | 154.6 | 161.8 | -76.7 | 175.5 | 162.4 | 159.5 | -4.4 | 109.2 | | |
| 86 | S | 30.5 | Very low | 31.2 | Very low | 107 Ų | 107 | 134 Ų | 134 | 75% | 0.748 | 79% | 0.787 | S | S | * | * | | | trans | 88.2 | 102.1 | 143 | -157.7 | 0 | 0 | 0 | 0 | 116.5 | | |
| 87 | S | 32.8 | Very low | 31.1 | Very low | 127 Ų | 127 | 133.1 Ų | 133.1 | 89% | 0.888 | 79% | 0.787 | S | S | * | * | | | | -156.3 | 94 | 125.4 | -76.7 | 0 | 0 | 0 | 0 | 108.9 | | |
| 88 | R | 29.4 | Very low | 31.1 | Very low | 242 Ų | 242 | 133.3 Ų | 133.3 | 91% | 0.913 | 80% | 0.795 | S | S | * | * | | | trans | -83.8 | 119.3 | 162.3 | 173.4 | -177.2 | -174.2 | 163.4 | 1.2 | 106.8 | | |
| 89 | S | 31.4 | Very low | 31 | Very low | 122 Ų | 122 | 138.9 Ų | 138.9 | 85% | 0.853 | 80% | 0.804 | S | S | * | * | | | trans | 163.4 | 122.3 | 143.5 | 50.5 | 0 | 0 | 0 | 0 | 111.2 | | |
| 90 | G | 30.5 | Very low | 30.9 | Very low | 80 Ų | 80 | 139.8 Ų | 139.8 | 83% | 0.825 | 81% | 0.81 | S | S | * | * | | | trans | 164.6 | 66.9 | 172.5 | 0 | 0 | 0 | 0 | 0 | 111 | A92 | G90-A92 PolarHBondContact O-N 3.42Š|
| 91 | A | 28.3 | Very low | 30.8 | Very low | 104 Ų | 104 | 140.1 Ų | 140.1 | 86% | 0.86 | 81% | 0.808 | S | S | * | * | | | trans | -59.7 | 125 | 170.5 | 0 | 0 | 0 | 0 | 0 | 109.8 | | |
| 92 | A | 33 | Very low | 30.6 | Very low | 83 Ų | 83 | 146.2 Ų | 146.2 | 69% | 0.686 | 82% | 0.815 | S | S | * | * | | | trans | -138.2 | 90.9 | 149.2 | 0 | 0 | 0 | 0 | 0 | 105.5 | G90 V94 | G90-A92 PolarHBondContact O-N 3.42Å; A92-V94 HydrophobicContact CB-CG2 4.29Å; A92-V94 PolarHBondContact O-N 2.8Å |
| 93 | D | 30.1 | Very low | 30.5 | Very low | 168 Ų | 168 | 151.8 Ų | 151.8 | 90% | 0.898 | 82% | 0.818 | S | S | * | * | | | trans | -49 | 93.1 | 151.1 | -104.2 | -68.1 | 0 | 0 | 0 | 107.4 | | |
| 94 | V | 38.9 | Very low | 30.5 | Very low | 129 Ų | 129 | 156.9 Ų | 156.9 | 78% | 0.782 | 82% | 0.822 | S | S | * | * | | | trans | -115.6 | 88.1 | 163.2 | 177 | 0 | 0 | 0 | 0 | 106 | A92 | A92-V94 HydrophobicContact CB-CG2 4.29Å; A92-V94 PolarHBondContact O-N 2.8Å |
| 95 | D | 29.1 | Very low | 30.3 | Very low | 104 Ų | 104 | 153 Ų | 153 | 56% | 0.556 | 82% | 0.817 | S | S | * | * | | | trans | -40.9 | 134 | 161.6 | -166 | 26.2 | 0 | 0 | 0 | 111.1 | | |
| 96 | K | 30.8 | Very low | 30.5 | Very low | 172 Ų | 172 | 152 Ų | 152 | 75% | 0.748 | 81% | 0.814 | S | S | * | * | S | Bend | trans | 50.3 | 98.8 | 156.8 | -69.3 | 157.7 | -160.7 | 142.5 | 0 | 118.2 | | |
| 97 | S | 30.6 | Very low | 30.3 | Very low | 108 Ų | 108 | 150 Ų | 150 | 76% | 0.755 | 81% | 0.81 | S | S | * | * | | | | 169.6 | 91 | 113.1 | -173.9 | 0 | 0 | 0 | 0 | 109.8 | R99 | S97-R99 VanDerWaalsContact C-N 3.28Å; S97-R99 PolarHBondContact O-N 2.87Å |
| 98 | T | 34.7 | Very low | 30.2 | Very low | 150 Ų | 150 | 151.3 Ų | 151.3 | 92% | 0.92 | 81% | 0.807 | S | S | * | * | | | trans | -62.7 | 80.6 | 168.8 | 18 | 0 | 0 | 0 | 0 | 110.8 | | |
| 99 | R | 31.2 | Very low | 30.5 | Very low | 222 Ų | 222 | 146 Ų | 146 | 84% | 0.838 | 80% | 0.796 | S | S | * | * | | | trans | -157.7 | 32.5 | 155.4 | -125.2 | 172.3 | -172.2 | 157.6 | 1.2 | 114.5 | S97 N101 | S97-R99 VanDerWaalsContact C-N 3.28Å; S97-R99 PolarHBondContact O-N 2.87Å; R99-N101 VanDerWaalsContact C-N 3.28Å; R99-N101 PolarHBondContact O-N 3.46Å |
| 100 | S | 26.3 | Very low | 30.3 | Very low | 117 Ų | 117 | 145.5 Ų | 145.5 | 82% | 0.818 | 79% | 0.787 | S | S | * | * | | | trans | -71.8 | 92.8 | 163.7 | -81.9 | 0 | 0 | 0 | 0 | 109.1 | R102 | S100-R102 PolarHBondContact O-N 2.01Š|
| 101 | N | 30.1 | Very low | 30.3 | Very low | 146 Ų | 146 | 145.8 Ų | 145.8 | 78% | 0.781 | 78% | 0.777 | S | S | * | * | | | trans | -48.5 | 79.3 | 159.2 | -89.8 | -34 | 0 | 0 | 0 | 109.2 | R99 R103 | R99-N101 VanDerWaalsContact C-N 3.28Å; R99-N101 PolarHBondContact O-N 3.46Å; N101-R103 PolarHBondContact O-N 3.37Å |
| 102 | R | 26.2 | Very low | 30.4 | Very low | 229 Ų | 229 | 147.5 Ų | 147.5 | 86% | 0.864 | 77% | 0.772 | S | S | * | * | | | trans | -68.7 | 84.9 | 163.7 | -163.4 | -178.5 | -80.5 | 175 | -4.5 | 104.8 | S100 R104 | S100-R102 PolarHBondContact O-N 2.01Å; R102-R104 PolarHBondContact O-N 3.47Å |
| 103 | R | 28.9 | Very low | 30.2 | Very low | 235 Ų | 235 | 147.7 Ų | 147.7 | 89% | 0.887 | 77% | 0.768 | S | S | * | * | | | trans | -52.9 | 91.3 | 173.9 | -72.5 | -173.6 | 172.8 | -148.5 | 0.1 | 107.1 | N101 S105 | N101-R103 PolarHBondContact O-N 3.37Å; R103-S105 PolarHBondContact O-N 3.43Å; R103-S105 VanDerWaalsContact O-N 3.14Å |
| 104 | R | 28.3 | Very low | 30.2 | Very low | 210 Ų | 210 | 146.1 Ų | 146.1 | 79% | 0.792 | 76% | 0.764 | S | S | * | * | | | trans | -65.1 | 112.2 | 168.2 | -79.4 | -179.4 | 175.1 | 156.8 | -1.5 | 105.2 | R102 Y106 | R102-R104 PolarHBondContact O-N 3.47Å; R104-Y106 WeakPolarHBondContact O-CD2 3.46Å; R104-Y106 PolarHBondContact O-N 3.14Å |
| 105 | S | 26.8 | Very low | 29.7 | Very low | 118 Ų | 118 | 144.1 Ų | 144.1 | 83% | 0.825 | 76% | 0.756 | S | S | * | * | | | trans | -44.4 | 111.5 | 176.4 | -172.5 | 0 | 0 | 0 | 0 | 109.7 | R103 G107 | R103-S105 PolarHBondContact O-N 3.43Å; R103-S105 VanDerWaalsContact O-N 3.14Å; S105-G107 PolarHBondContact O-N 3.16Å; S105-G107 VanDerWaalsContact O-N 3.1Å |
| 106 | Y | 33.2 | Very low | 29.7 | Very low | 220 Ų | 220 | 149.1 Ų | 149.1 | 86% | 0.863 | 77% | 0.773 | S | S | * | * | | | trans | -73.5 | 98.7 | 172.1 | -67.1 | -86.5 | 0 | 0 | 0 | 106.3 | R104 | R104-Y106 WeakPolarHBondContact O-CD2 3.46Å; R104-Y106 PolarHBondContact O-N 3.14Å |
| 107 | G | 26.5 | Very low | 29.6 | Very low | 64 Ų | 64 | 146.1 Ų | 146.1 | 66% | 0.66 | 77% | 0.774 | S | S | * | * | | | trans | -54.6 | 138.4 | 176.3 | 0 | 0 | 0 | 0 | 0 | 111.3 | S105 I109 | S105-G107 PolarHBondContact O-N 3.16Å; S105-G107 VanDerWaalsContact O-N 3.1Å; G107-I109 PolarHBondContact O-N 3.44Å |
| 108 | N | 29.7 | Very low | 29.5 | Very low | 155 Ų | 155 | 144.6 Ų | 144.6 | 83% | 0.829 | 78% | 0.775 | S | S | * | * | | | trans | -29.3 | 118.9 | -176.5 | -87.6 | 10.3 | 0 | 0 | 0 | 114.8 | T110 | N108-T110 PolarHBondContact O-N 3.19Š|
| 109 | I | 35.6 | Very low | 29.1 | Very low | 131 Ų | 131 | 144.9 Ų | 144.9 | 67% | 0.672 | 77% | 0.769 | S | S | * | * | | | trans | -80.5 | 89.7 | 164.3 | -56.2 | 169.9 | 0 | 0 | 0 | 106.7 | G107 S111 V134 | G107-I109 PolarHBondContact O-N 3.44Å; I109-S111 PolarHBondContact O-N 3.12Å; I109-V134 HydrophobicContact CG2-CG1 4.44Å |
| 110 | T | 27.7 | Very low | 28.8 | Very low | 110 Ų | 110 | 142.2 Ų | 142.2 | 68% | 0.675 | 77% | 0.772 | S | S | * | * | | | trans | -72.6 | 110.2 | 172.1 | -21.4 | 0 | 0 | 0 | 0 | 108.2 | N108 D112 | N108-T110 PolarHBondContact O-N 3.19Å; T110-D112 PolarHBondContact O-N 3.19Å |
| 111 | S | 31.2 | Very low | 28.6 | Very low | 87 Ų | 87 | 140.7 Ų | 140.7 | 61% | 0.608 | 77% | 0.774 | S | S | * | * | | | trans | -93.1 | 86.6 | -179.4 | -60.5 | 0 | 0 | 0 | 0 | 109.1 | I109 S113 | I109-S111 PolarHBondContact O-N 3.12Å; S111-S113 PolarHBondContact O-N 3.11Å; S111-S113 VanDerWaalsContact O-N 3.12Å |
| 112 | D | 29.2 | Very low | 28.3 | Very low | 140 Ų | 140 | 137.1 Ų | 137.1 | 75% | 0.749 | 77% | 0.772 | S | S | * | * | | | trans | -80.8 | 91 | 176.1 | -66.8 | -33.7 | 0 | 0 | 0 | 109.8 | T110 T114 | T110-D112 PolarHBondContact O-N 3.19Å; D112-T114 PolarHBondContact O-N 2.87Å |
| 113 | S | 28.9 | Very low | 28.6 | Very low | 86 Ų | 86 | 135 Ų | 135 | 60% | 0.601 | 78% | 0.778 | S | S | * | * | | | trans | -73.3 | 100.2 | 177.6 | 41.5 | 0 | 0 | 0 | 0 | 111.3 | S111 | S111-S113 PolarHBondContact O-N 3.11Å; S111-S113 VanDerWaalsContact O-N 3.12Å |
| 114 | T | 29.9 | Very low | 28.4 | Very low | 135 Ų | 135 | 126.5 Ų | 126.5 | 83% | 0.828 | 76% | 0.764 | S | S | * | * | | | trans | -104.3 | 97.6 | 167.7 | 22.4 | 0 | 0 | 0 | 0 | 110.6 | D112 K116 | D112-T114 PolarHBondContact O-N 2.87Å; T114-K116 PolarHBondContact O-N 3.15Å |
| 115 | S | 29.2 | Very low | 28.3 | Very low | 88 Ų | 88 | 123 Ų | 123 | 62% | 0.615 | 77% | 0.766 | S | S | * | * | | | trans | -80 | 107.3 | 178.2 | -40.5 | 0 | 0 | 0 | 0 | 110.4 | | |
| 116 | K | 28.8 | Very low | 28.2 | Very low | 209 Ų | 209 | 123.5 Ų | 123.5 | 91% | 0.909 | 76% | 0.763 | S | S | * | * | | | trans | -95.9 | 103.7 | 165.1 | -83.9 | -174 | 175 | 179.6 | 0 | 109.6 | T114 G118 | T114-K116 PolarHBondContact O-N 3.15Å; K116-G118 PolarHBondContact O-N 3.17Å |
| 117 | S | 28.8 | Very low | 27.8 | Very low | 108 Ų | 108 | 118 Ų | 118 | 76% | 0.755 | 76% | 0.757 | S | S | * | * | | | trans | -71.5 | 116.4 | 171.3 | -76.5 | 0 | 0 | 0 | 0 | 110.7 | | |
| 118 | G | 28 | Very low | 27.8 | Very low | 76 Ų | 76 | 119.2 Ų | 119.2 | 78% | 0.784 | 76% | 0.756 | S | S | * | * | | | trans | -105.1 | 116.5 | 163.1 | 0 | 0 | 0 | 0 | 0 | 108.8 | K116 | K116-G118 PolarHBondContact O-N 3.17Š|
| 119 | I | 26.3 | Very low | 27.8 | Very low | 156 Ų | 156 | 117.5 Ų | 117.5 | 80% | 0.8 | 75% | 0.751 | S | S | * | * | | | trans | -101.8 | 102.7 | -177.8 | -12.4 | 170.6 | 0 | 0 | 0 | 106.6 | | |
| 120 | N | 25.6 | Very low | 27.6 | Very low | 166 Ų | 166 | 114.8 Ų | 114.8 | 89% | 0.888 | 74% | 0.744 | S | S | * | * | | | trans | -125.6 | 105.6 | 168.1 | -83.8 | -14.3 | 0 | 0 | 0 | 108.3 | | |
| 121 | G | 21.8 | Very low | 27.8 | Very low | 85 Ų | 85 | 120.2 Ų | 120.2 | 88% | 0.876 | 75% | 0.752 | S | S | * | * | S | Bend | trans | 27 | 123.3 | 156.1 | 0 | 0 | 0 | 0 | 0 | 120.2 | | |
| 122 | G | 24 | Very low | 28 | Very low | 71 Ų | 71 | 119.5 Ų | 119.5 | 73% | 0.732 | 75% | 0.747 | S | S | * | * | | | trans | 134.3 | 109 | 159.1 | 0 | 0 | 0 | 0 | 0 | 111.1 | G124 | G122-G124 PolarHBondContact O-N 3.3Š|
| 123 | D | 32.5 | Very low | 28.4 | Very low | 185 Ų | 185 | 117.8 Ų | 117.8 | 99% | 0.989 | 75% | 0.746 | S | S | * | * | S | Bend | trans | -49.8 | 103 | 178.8 | -63.9 | -55.7 | 0 | 0 | 0 | 111.5 | | |
| 124 | G | 24.7 | Very low | 28.7 | Very low | 57 Ų | 57 | 118 Ų | 118 | 59% | 0.588 | 74% | 0.743 | S | S | * | * | S | Bend | trans | 178.8 | 81.8 | -175 | 0 | 0 | 0 | 0 | 0 | 109.9 | G122 V126 | G122-G124 PolarHBondContact O-N 3.3Å; G124-V126 PolarHBondContact O-N 3.29Å |
| 125 | T | 25 | Very low | 29.2 | Very low | 137 Ų | 137 | 118.5 Ų | 118.5 | 84% | 0.84 | 74% | 0.739 | S | S | * | * | | | trans | 22.6 | 94 | 161.6 | 51.4 | 0 | 0 | 0 | 0 | 115 | S127 | T125-S127 VanDerWaalsContact C-N 3.31Å; T125-S127 PolarHBondContact O-N 3.49Å |
| 126 | V | 24.7 | Very low | 29.7 | Very low | 127 Ų | 127 | 118 Ų | 118 | 77% | 0.77 | 74% | 0.735 | S | S | * | * | | | trans | -63.9 | 89.4 | 177.1 | -148.1 | 0 | 0 | 0 | 0 | 108.9 | G124 S128 | G124-V126 PolarHBondContact O-N 3.29Å; V126-S128 PolarHBondContact O-N 3.11Å |
| 127 | S | 26.1 | Very low | 30.2 | Very low | 104 Ų | 104 | 113.4 Ų | 113.4 | 73% | 0.727 | 73% | 0.725 | S | S | * | * | | | trans | -72.3 | 89 | 162 | -81.5 | 0 | 0 | 0 | 0 | 106.8 | T125 T129 | T125-S127 VanDerWaalsContact C-N 3.31Å; T125-S127 PolarHBondContact O-N 3.49Å; S127-T129 PolarHBondContact O-N 2.92Å; S127-T129 PolarHBondContact O-OG1 2.94Å |
| 128 | S | 25.6 | Very low | 30.7 | Very low | 91 Ų | 91 | 111.8 Ų | 111.8 | 64% | 0.636 | 71% | 0.707 | S | S | * | * | | | trans | -58 | 87.8 | 170.5 | -56 | 0 | 0 | 0 | 0 | 108.3 | V126 S130 | V126-S128 PolarHBondContact O-N 3.11Å; S128-S130 PolarHBondContact O-N 3.37Å |
| 129 | T | 29.7 | Very low | 31.3 | Very low | 119 Ų | 119 | 113.8 Ų | 113.8 | 73% | 0.73 | 71% | 0.709 | S | S | * | * | | | trans | -75.1 | 87.4 | 172.1 | -45.5 | 0 | 0 | 0 | 0 | 105.1 | S127 R131 | S127-T129 PolarHBondContact O-N 2.92Å; S127-T129 PolarHBondContact O-OG1 2.94Å; T129-R131 VanDerWaalsContact C-N 3.27Å; T129-R131 PolarHBondContact O-N 3.21Å |
| 130 | S | 31.1 | Very low | 31.7 | Very low | 74 Ų | 74 | 109.2 Ų | 109.2 | 52% | 0.517 | 70% | 0.7 | S | S | . | * | | | trans | -58.3 | 96.1 | 171.2 | -60.6 | 0 | 0 | 0 | 0 | 107.3 | S128 S132 | S128-S130 PolarHBondContact O-N 3.37Å; S130-S132 PolarHBondContact O-N 2.69Å |
| 131 | R | 33.4 | Very low | 32.4 | Very low | 223 Ų | 223 | 107.4 Ų | 107.4 | 84% | 0.842 | 70% | 0.701 | S | S | * | * | | | trans | -71.2 | 75.4 | 174.2 | -64.3 | 179.3 | 87.4 | 152.8 | 4.2 | 107 | T129 S133 | T129-R131 VanDerWaalsContact C-N 3.27Å; T129-R131 PolarHBondContact O-N 3.21Å; R131-S133 VanDerWaalsContact C-N 3.33Å; R131-S133 PolarHBondContact O-N 2.81Å |
| 132 | S | 34.8 | Very low | 33.4 | Very low | 72 Ų | 72 | 105.9 Ų | 105.9 | 50% | 0.503 | 67% | 0.672 | S | S | . | * | | | trans | -65.1 | 100.1 | 169.1 | -59.1 | 0 | 0 | 0 | 0 | 106.2 | S130 V134 | S130-S132 PolarHBondContact O-N 2.69Å; S132-V134 PolarHBondContact O-N 2.97Å |
| 133 | S | 36.9 | Very low | 34.2 | Very low | 104 Ų | 104 | 106.7 Ų | 106.7 | 73% | 0.727 | 67% | 0.666 | S | S | * | * | | | trans | -69.6 | 89.8 | 169.4 | 48.3 | 0 | 0 | 0 | 0 | 107.2 | R131 I135 | R131-S133 VanDerWaalsContact C-N 3.33Å; R131-S133 PolarHBondContact O-N 2.81Å; S133-I135 PolarHBondContact O-N 3.05Å; S133-I135 VanDerWaalsContact O-N 3.11Å |
| 134 | V | 36.4 | Very low | 34.7 | Very low | 91 Ų | 91 | 102.4 Ų | 102.4 | 55% | 0.552 | 65% | 0.651 | S | S | * | * | | | trans | -71.8 | 104.3 | 174 | -176.1 | 0 | 0 | 0 | 0 | 107.4 | I109 S132 C136 | I109-V134 HydrophobicContact CG2-CG1 4.44Å; S132-V134 PolarHBondContact O-N 2.97Å; V134-C136 PolarHBondContact O-N 2.85Å; V134-C136 VanDerWaalsContact O-N 3.16Å |
| 135 | I | 38.9 | Very low | 35.4 | Very low | 145 Ų | 145 | 104 Ų | 104 | 74% | 0.744 | 65% | 0.653 | S | S | * | * | | | trans | -81 | 91.9 | 173.4 | -59.5 | 172.7 | 0 | 0 | 0 | 107.6 | S133 T137 | S133-I135 PolarHBondContact O-N 3.05Å; S133-I135 VanDerWaalsContact O-N 3.11Å; I135-T137 PolarHBondContact O-N 2.98Å; I135-T137 VanDerWaalsContact O-N 3.14Å |
| 136 | C | 39.4 | Very low | 36.1 | Very low | 78 Ų | 78 | 99.2 Ų | 99.2 | 53% | 0.527 | 63% | 0.625 | S | S | . | * | | | trans | -76.8 | 95.5 | 172.4 | -73.5 | 0 | 0 | 0 | 0 | 110 | V134 I150 | V134-C136 PolarHBondContact O-N 2.85Å; V134-C136 VanDerWaalsContact O-N 3.16Å; C136-I150 HydrophobicContact CB-CG2 4.28Å |
| 137 | T | 39.6 | Very low | 37 | Very low | 113 Ų | 113 | 95.9 Ų | 95.9 | 69% | 0.693 | 60% | 0.602 | S | S | * | * | | | trans | -85.7 | 112.6 | 169.3 | -54.1 | 0 | 0 | 0 | 0 | 108.9 | I135 | I135-T137 PolarHBondContact O-N 2.98Å; I135-T137 VanDerWaalsContact O-N 3.14Å |
| 138 | I | 40.8 | Very low | 37.8 | Very low | 73 Ų | 73 | 94.2 Ų | 94.2 | 37% | 0.374 | 59% | 0.591 | S | S | . | * | | | trans | -103.8 | 109.1 | 177.6 | -43 | 154.9 | 0 | 0 | 0 | 108.6 | I142 I150 | I138-I142 HydrophobicContact CB-CD1 3.62Å; I138-I142 HydrophobicContact CD1-CD1 4.19Å; I138-I142 HydrophobicContact CG2-CD1 3.27Å; I138-I142 HydrophobicContact CG2-CG1 3.86Å; I138-I150 HydrophobicContact CD1-CB 4.06Å; I138-I150 HydrophobicContact CD1-CD1 3.35Å; I138-I150 HydrophobicContact CD1-CG1 4.28Å; I138-I150 HydrophobicContact CD1-CG2 3.87Å; I138-I150 HydrophobicContact CG1-CD1 3.95Å; I138-I150 HydrophobicContact CG1-CG2 4.4Å; I138-I150 HydrophobicContact CG2-CD1 4.41Å |
| 139 | S | 39.4 | Very low | 38.4 | Very low | 118 Ų | 118 | 98.5 Ų | 98.5 | 83% | 0.825 | 59% | 0.593 | S | S | * | * | | | trans | -94.4 | 115.6 | 175.2 | -67 | 0 | 0 | 0 | 0 | 110.6 | | |
| 140 | G | 35.6 | Very low | 39.1 | Very low | 60 Ų | 60 | 96.6 Ų | 96.6 | 62% | 0.619 | 58% | 0.578 | S | S | * | * | S | Bend | trans | 148.2 | 171.4 | 171.2 | 0 | 0 | 0 | 0 | 0 | 114.5 | I142 | G140-I142 WeakPolarHBondContact O-CG1 3.44Å; G140-I142 PolarHBondContact O-N 2.87Å |
| 141 | S | 40.8 | Very low | 39.7 | Very low | 129 Ų | 129 | 94.4 Ų | 94.4 | 90% | 0.902 | 56% | 0.562 | S | S | * | * | | | trans | -71.5 | 96.2 | 171.7 | -45.2 | 0 | 0 | 0 | 0 | 109.2 | | |
| 142 | I | 41.9 | Very low | 39.8 | Very low | 52 Ų | 52 | 91.5 Ų | 91.5 | 27% | 0.267 | 56% | 0.556 | S | S | . | * | | | trans | -98.8 | 116.8 | -178.4 | -50.5 | 150 | 0 | 0 | 0 | 107.4 | I138 G140 S144 S146 I147 | I138-I142 HydrophobicContact CB-CD1 3.62Å; I138-I142 HydrophobicContact CD1-CD1 4.19Å; I138-I142 HydrophobicContact CG2-CD1 3.27Å; I138-I142 HydrophobicContact CG2-CG1 3.86Å; G140-I142 WeakPolarHBondContact O-CG1 3.44Å; G140-I142 PolarHBondContact O-N 2.87Å; I142-S144 PolarHBondContact O-N 3.11Å; I142-S146 VanDerWaalsContact CG2-CB 3.41Å; I142-I147 HydrophobicContact CB-CD1 4.35Å; I142-I147 HydrophobicContact CB-CG1 3.94Å; I142-I147 HydrophobicContact CD1-CG1 4.29Å; I142-I147 HydrophobicContact CG2-CD1 4.43Å; I142-I147 HydrophobicContact CG2-CG1 3.54Å |
| 143 | S | 40.9 | Very low | 40 | Very low | 89 Ų | 89 | 90.9 Ų | 90.9 | 62% | 0.622 | 55% | 0.551 | S | S | * | * | | | trans | -58 | 138.6 | 167.3 | -50.2 | 0 | 0 | 0 | 0 | 109.1 | S145 S146 | S143-S145 PolarHBondContact O-N 2.78Å; S143-S146 PolarHBondContact O-N 2.88Å |
| 144 | S | 41.9 | Very low | 40 | Very low | 95 Ų | 95 | 92 Ų | 92 | 66% | 0.664 | 56% | 0.559 | S | S | * | * | H | α-helix | trans | -47.1 | -34.3 | -170.8 | -35.1 | 0 | 0 | 0 | 0 | 114.1 | I142 S146 I147 | I142-S144 PolarHBondContact O-N 3.11Å; S144-S146 VanDerWaalsContact C-N 3.27Å; S144-S146 PolarHBondContact O-N 2.79Å; S144-I147 PolarHBondContact O-N 2.85Å |
| 145 | S | 40.7 | Very low | 40.1 | Very low | 89 Ų | 89 | 92.1 Ų | 92.1 | 62% | 0.622 | 56% | 0.56 | S | S | * | * | H | α-helix | trans | -62.5 | -27.2 | 178.4 | -39.6 | 0 | 0 | 0 | 0 | 114.3 | S143 | S143-S145 PolarHBondContact O-N 2.78Å |
| 146 | S | 39.5 | Very low | 40.1 | Very low | 38 Ų | 38 | 91.4 Ų | 91.4 | 27% | 0.266 | 57% | 0.567 | S | S | . | * | H | α-helix | trans | -85.8 | -28.6 | -177.7 | -67.5 | 0 | 0 | 0 | 0 | 112.6 | I142 S143 S144 R149 I150 | I142-S146 VanDerWaalsContact CG2-CB 3.41Å; S143-S146 PolarHBondContact O-N 2.88Å; S144-S146 VanDerWaalsContact C-N 3.27Å; S144-S146 PolarHBondContact O-N 2.79Å; S146-R149 PolarHBondContact O-N 3.47Å; S146-R149 PolarHBondContact OG-NH2 3.18Å; S146-I150 PolarHBondContact O-N 2.86Å |
| 147 | I | 44.1 | Very low | 39.8 | Very low | 56 Ų | 56 | 91.1 Ų | 91.1 | 29% | 0.287 | 58% | 0.578 | S | S | . | * | H | α-helix | trans | -63.7 | -45.4 | 174.9 | -57.8 | 176.2 | 0 | 0 | 0 | 110 | I142 S144 R149 I150 C151 I163 | I142-I147 HydrophobicContact CB-CD1 4.35Å; I142-I147 HydrophobicContact CB-CG1 3.94Å; I142-I147 HydrophobicContact CD1-CG1 4.29Å; I142-I147 HydrophobicContact CG2-CD1 4.43Å; I142-I147 HydrophobicContact CG2-CG1 3.54Å; S144-I147 PolarHBondContact O-N 2.85Å; I147-R149 PolarHBondContact O-N 2.89Å; I147-I150 PolarHBondContact O-N 3.19Å; I147-I150 VanDerWaalsContact O-N 3.15Å; I147-C151 PolarHBondContact O-N 2.94Å; I147-C151 VanDerWaalsContact O-N 3.11Å; I147-C151 PolarHBondContact O-SG 3.26Å; I147-I163 HydrophobicContact CG2-CD1 4.16Å |
| 148 | S | 42.1 | Very low | 39.6 | Very low | 70 Ų | 70 | 88.2 Ų | 88.2 | 49% | 0.49 | 56% | 0.562 | S | S | . | * | H | α-helix | trans | -58.6 | -32.3 | -179.7 | -175.5 | 0 | 0 | 0 | 0 | 113.3 | K152 | S148-K152 WeakPolarHBondContact O-CG 2.85Å; S148-K152 PolarHBondContact O-N 2.94Å |
| 149 | R | 38.7 | Very low | 39.5 | Very low | 180 Ų | 180 | 90.7 Ų | 90.7 | 68% | 0.679 | 59% | 0.586 | S | S | * | * | H | α-helix | trans | -75 | -34.8 | 179.3 | -74.3 | -172.5 | -73.4 | 165.5 | -0.9 | 113 | S146 I147 | S146-R149 PolarHBondContact O-N 3.47Å; S146-R149 PolarHBondContact OG-NH2 3.18Å; I147-R149 PolarHBondContact O-N 2.89Å |
| 150 | I | 44.8 | Very low | 39.3 | Very low | 79 Ų | 79 | 88.2 Ų | 88.2 | 41% | 0.405 | 58% | 0.579 | S | S | . | * | H | α-helix | trans | -75.1 | -33.5 | 179.3 | -60.7 | 163.3 | 0 | 0 | 0 | 110.1 | C136 I138 S146 I147 | C136-I150 HydrophobicContact CB-CG2 4.28Å; I138-I150 HydrophobicContact CD1-CB 4.06Å; I138-I150 HydrophobicContact CD1-CD1 3.35Å; I138-I150 HydrophobicContact CD1-CG1 4.28Å; I138-I150 HydrophobicContact CD1-CG2 3.87Å; I138-I150 HydrophobicContact CG1-CD1 3.95Å; I138-I150 HydrophobicContact CG1-CG2 4.4Å; I138-I150 HydrophobicContact CG2-CD1 4.41Å; S146-I150 PolarHBondContact O-N 2.86Å; I147-I150 PolarHBondContact O-N 3.19Å; I147-I150 VanDerWaalsContact O-N 3.15Å |
| 151 | C | 42.2 | Very low | 39.7 | Very low | 29 Ų | 29 | 89.5 Ų | 89.5 | 20% | 0.196 | 57% | 0.571 | C | S | . | * | S | Bend | trans | -82.3 | -6.7 | 179.3 | -57.1 | 0 | 0 | 0 | 0 | 114.2 | I147 S153 I161 | I147-C151 PolarHBondContact O-N 2.94Å; I147-C151 VanDerWaalsContact O-N 3.11Å; I147-C151 PolarHBondContact O-SG 3.26Å; C151-S153 PolarHBondContact O-N 3.23Å; C151-I161 HydrophobicContact CB-CD1 4.27Å; C151-I161 HydrophobicContact CB-CG1 4.29Å; C151-I161 HydrophobicContact CB-CG2 4.02Å; C151-I161 WeakPolarHBondContact O-CD1 2.98Å |
| 152 | K | 36.7 | Very low | 39.7 | Very low | 162 Ų | 162 | 88.6 Ų | 88.6 | 70% | 0.704 | 57% | 0.565 | S | S | * | * | S | Bend | trans | -74.9 | 79.7 | 167.1 | -80.2 | -178.9 | 175.7 | -179.1 | 0 | 107.8 | S148 S154 | S148-K152 WeakPolarHBondContact O-CG 2.85Å; S148-K152 PolarHBondContact O-N 2.94Å; K152-S154 PolarHBondContact O-N 3.06Å |
| 153 | S | 38.5 | Very low | 39.8 | Very low | 59 Ų | 59 | 91.1 Ų | 91.1 | 41% | 0.413 | 58% | 0.577 | S | S | . | * | | | trans | -45.2 | 113.6 | 168.2 | -67 | 0 | 0 | 0 | 0 | 108.2 | C151 V155 S158 | C151-S153 PolarHBondContact O-N 3.23Å; S153-V155 PolarHBondContact O-N 3.46Å; S153-S158 VanDerWaalsContact CB-OG 3.32Å; S153-S158 WeakPolarHBondContact CB-OG 3.48Å |
| 154 | S | 37.9 | Very low | 39.7 | Very low | 126 Ų | 126 | 94.3 Ų | 94.3 | 88% | 0.881 | 59% | 0.586 | S | S | * | * | S | Bend | trans | -68 | 23.5 | 169.5 | 39 | 0 | 0 | 0 | 0 | 112.2 | K152 | K152-S154 PolarHBondContact O-N 3.06Š|
| 155 | V | 36.8 | Very low | 39.5 | Very low | 94 Ų | 94 | 92.5 Ų | 92.5 | 57% | 0.57 | 57% | 0.573 | S | S | * | * | S | Bend | trans | -120.9 | 95 | 179.2 | -175 | 0 | 0 | 0 | 0 | 106.7 | S153 G157 S158 | S153-V155 PolarHBondContact O-N 3.46Å; V155-G157 PolarHBondContact O-N 3.3Å; V155-S158 PolarHBondContact O-N 2.94Å; V155-S158 PolarHBondContact O-OG 3.48Å |
| 156 | S | 39 | Very low | 39 | Very low | 130 Ų | 130 | 99.4 Ų | 99.4 | 91% | 0.909 | 59% | 0.585 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -46.4 | 114 | 168.1 | -163.5 | 0 | 0 | 0 | 0 | 108.6 | | |
| 157 | G | 34.8 | Very low | 38.6 | Very low | 72 Ų | 72 | 103.9 Ų | 103.9 | 74% | 0.742 | 62% | 0.617 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 107.9 | 2.9 | 175.9 | 0 | 0 | 0 | 0 | 0 | 117.4 | V155 S159 | V155-G157 PolarHBondContact O-N 3.3Å; G157-S159 PolarHBondContact O-N 2.73Å |
| 158 | S | 35.3 | Very low | 38.1 | Very low | 53 Ų | 53 | 104.8 Ų | 104.8 | 37% | 0.371 | 64% | 0.64 | S | S | . | * | | | trans | -87.6 | 90.3 | 174.2 | 41.4 | 0 | 0 | 0 | 0 | 112.2 | S153 V155 G160 | S153-S158 VanDerWaalsContact CB-OG 3.32Å; S153-S158 WeakPolarHBondContact CB-OG 3.48Å; V155-S158 PolarHBondContact O-N 2.94Å; V155-S158 PolarHBondContact O-OG 3.48Å; S158-G160 PolarHBondContact O-N 3.42Å |
| 159 | S | 37.9 | Very low | 37.5 | Very low | 125 Ų | 125 | 106 Ų | 106 | 87% | 0.874 | 65% | 0.648 | S | S | * | * | | | trans | -72 | 99.4 | 169.5 | -58.3 | 0 | 0 | 0 | 0 | 110.2 | G157 | G157-S159 PolarHBondContact O-N 2.73Š|
| 160 | G | 36.2 | Very low | 37.4 | Very low | 66 Ų | 66 | 106 Ų | 106 | 68% | 0.68 | 66% | 0.661 | S | S | * | * | | | trans | 131.4 | 87.8 | 164.5 | 0 | 0 | 0 | 0 | 0 | 113.6 | S158 | S158-G160 PolarHBondContact O-N 3.42Š|
| 161 | I | 43.4 | Very low | 36.9 | Very low | 87 Ų | 87 | 105.9 Ų | 105.9 | 45% | 0.446 | 67% | 0.668 | S | S | . | * | | | trans | -89.5 | 111 | 156.5 | -56.9 | 112.4 | 0 | 0 | 0 | 106.7 | C151 I163 | C151-I161 HydrophobicContact CB-CD1 4.27Å; C151-I161 HydrophobicContact CB-CG1 4.29Å; C151-I161 HydrophobicContact CB-CG2 4.02Å; C151-I161 WeakPolarHBondContact O-CD1 2.98Å; I161-I163 HydrophobicContact CG2-CG1 3.83Å |
| 162 | S | 40.2 | Very low | 36.6 | Very low | 110 Ų | 110 | 108 Ų | 108 | 77% | 0.769 | 68% | 0.682 | S | S | * | * | | | trans | -91.5 | 105.6 | 168.5 | -70.5 | 0 | 0 | 0 | 0 | 108.8 | I164 | S162-I164 PolarHBondContact O-N 2.92Š|
| 163 | I | 44 | Very low | 36.4 | Very low | 104 Ų | 104 | 109.3 Ų | 109.3 | 53% | 0.533 | 69% | 0.688 | S | S | . | * | | | trans | -86.8 | 107.2 | 175.1 | -54.3 | 175.6 | 0 | 0 | 0 | 107.5 | I147 I161 C165 | I147-I163 HydrophobicContact CG2-CD1 4.16Å; I161-I163 HydrophobicContact CG2-CG1 3.83Å; I163-C165 PolarHBondContact O-N 3.12Å |
| 164 | I | 38.7 | Very low | 36.3 | Very low | 156 Ų | 156 | 112.1 Ų | 112.1 | 80% | 0.8 | 71% | 0.708 | S | S | * | * | | | trans | -89.6 | 100.2 | 171.5 | -57.2 | 175 | 0 | 0 | 0 | 107.8 | S162 R166 | S162-I164 PolarHBondContact O-N 2.92Å; I164-R166 PolarHBondContact O-N 3.24Å |
| 165 | C | 37.4 | Very low | 36.2 | Very low | 58 Ų | 58 | 110.6 Ų | 110.6 | 39% | 0.392 | 70% | 0.697 | S | S | . | * | P | Polyproline II helix | trans | -77.6 | 117 | 170.2 | -70.7 | 0 | 0 | 0 | 0 | 110.3 | I163 C172 | I163-C165 PolarHBondContact O-N 3.12Å; C165-C172 HydrophobicContact CB-CB 3.68Å; C165-C172 WeakPolarHBondContact CB-SG 2.96Å; C165-C172 WeakPolarHBondContact SG-CB 3.32Å; C165-C172 CovalentContact SG-SG 2.01Å; C165-C172 PolarHBondContact SG-SG 3.38Å |
| 166 | R | 31.8 | Very low | 36.1 | Very low | 234 Ų | 234 | 111.9 Ų | 111.9 | 88% | 0.883 | 71% | 0.71 | S | S | * | * | P | Polyproline II helix | trans | -76.9 | 122.2 | 167.2 | -83.6 | -179.7 | 164.8 | 156.6 | -4.3 | 109.2 | I164 G168 | I164-R166 PolarHBondContact O-N 3.24Å; R166-G168 PolarHBondContact O-N 2.8Å |
| 167 | S | 30.4 | Very low | 35.8 | Very low | 132 Ų | 132 | 116.1 Ų | 116.1 | 92% | 0.923 | 71% | 0.706 | S | S | * | * | S | Bend | trans | -51.8 | 130.1 | -179.2 | -61.8 | 0 | 0 | 0 | 0 | 112.2 | | |
| 168 | G | 32.4 | Very low | 35.8 | Very low | 75 Ų | 75 | 124.2 Ų | 124.2 | 77% | 0.773 | 71% | 0.714 | S | S | * | * | S | Bend | trans | 154.8 | -14 | -176.3 | 0 | 0 | 0 | 0 | 0 | 112.5 | R166 | R166-G168 PolarHBondContact O-N 2.8Š|
| 169 | S | 31 | Very low | 35.8 | Very low | 94 Ų | 94 | 126.9 Ų | 126.9 | 66% | 0.657 | 73% | 0.733 | S | S | * | * | S | Bend | trans | -135.2 | 114.6 | 173.7 | -60 | 0 | 0 | 0 | 0 | 109.5 | S171 | S169-S171 PolarHBondContact O-N 2.99Š|
| 170 | N | 35.9 | Very low | 35.4 | Very low | 180 Ų | 180 | 126.1 Ų | 126.1 | 96% | 0.963 | 73% | 0.728 | S | S | * | * | S | Bend | trans | -66.1 | 36.4 | -168.3 | -81.9 | -22.1 | 0 | 0 | 0 | 116.5 | | |
| 171 | S | 34.1 | Very low | 35.4 | Very low | 78 Ų | 78 | 127.9 Ų | 127.9 | 55% | 0.545 | 73% | 0.73 | S | S | . | * | | | trans | -153.8 | 81.3 | 179.1 | 64.2 | 0 | 0 | 0 | 0 | 112.9 | S169 | S169-S171 PolarHBondContact O-N 2.99Š|
| 172 | C | 35.2 | Very low | 34.8 | Very low | 72 Ų | 72 | 128.8 Ų | 128.8 | 49% | 0.486 | 74% | 0.743 | S | S | . | * | | | trans | -118.9 | 84 | 163 | -68.3 | 0 | 0 | 0 | 0 | 109.1 | C165 S174 | C165-C172 HydrophobicContact CB-CB 3.68Å; C165-C172 WeakPolarHBondContact CB-SG 2.96Å; C165-C172 WeakPolarHBondContact SG-CB 3.32Å; C165-C172 CovalentContact SG-SG 2.01Å; C165-C172 PolarHBondContact SG-SG 3.38Å; C172-S174 PolarHBondContact O-N 2.8Å |
| 173 | F | 34.2 | Very low | 34.6 | Very low | 190 Ų | 190 | 129.2 Ų | 129.2 | 83% | 0.833 | 74% | 0.737 | S | S | * | * | | | trans | -68.2 | 107.1 | 169 | -83.2 | -90.6 | 0 | 0 | 0 | 109.1 | S175 | F173-S175 PolarHBondContact O-N 3.4Š|
| 174 | S | 35.2 | Very low | 34 | Very low | 119 Ų | 119 | 135.6 Ų | 135.6 | 83% | 0.832 | 76% | 0.755 | S | S | * | * | | | trans | -60.3 | 95.5 | 164.7 | -60.2 | 0 | 0 | 0 | 0 | 109.8 | C172 | C172-S174 PolarHBondContact O-N 2.8Š|
| 175 | S | 36.1 | Very low | 33.8 | Very low | 93 Ų | 93 | 137.3 Ų | 137.3 | 65% | 0.65 | 75% | 0.752 | S | S | * | * | | | trans | -101.6 | 79.1 | 167.9 | -72 | 0 | 0 | 0 | 0 | 109.9 | F173 R177 | F173-S175 PolarHBondContact O-N 3.4Å; S175-R177 PolarHBondContact O-N 3.23Å |
| 176 | S | 34.5 | Very low | 33.5 | Very low | 121 Ų | 121 | 137.9 Ų | 137.9 | 85% | 0.846 | 77% | 0.768 | S | S | * | * | | | trans | -68.3 | 70.4 | 159.2 | -70.8 | 0 | 0 | 0 | 0 | 109.4 | R178 | S176-R178 PolarHBondContact O-N 3.17Š|
| 177 | R | 33.8 | Very low | 33.6 | Very low | 220 Ų | 220 | 132.1 Ų | 132.1 | 83% | 0.83 | 76% | 0.763 | S | S | * | * | | | trans | -79.6 | 98.7 | 166.6 | -76.7 | -168.9 | -176 | -158.3 | 1.3 | 108.1 | S175 S179 | S175-R177 PolarHBondContact O-N 3.23Å; R177-S179 PolarHBondContact O-N 2.99Å |
| 178 | R | 33.2 | Very low | 33.6 | Very low | 241 Ų | 241 | 131.4 Ų | 131.4 | 91% | 0.909 | 76% | 0.758 | S | S | * | * | | | trans | -40 | 104.7 | 161.8 | -87.8 | 174.1 | 165.9 | 174 | -5.2 | 108.6 | S176 S180 | S176-R178 PolarHBondContact O-N 3.17Å; R178-S180 PolarHBondContact O-N 3.21Å |
| 179 | S | 35.3 | Very low | 33.6 | Very low | 110 Ų | 110 | 139.1 Ų | 139.1 | 77% | 0.769 | 78% | 0.782 | S | S | * | * | | | trans | -81.9 | 97 | 168.8 | -67.7 | 0 | 0 | 0 | 0 | 107 | R177 S181 | R177-S179 PolarHBondContact O-N 2.99Å; S179-S181 PolarHBondContact O-N 3.2Å; S179-S181 VanDerWaalsContact O-N 3.12Å |
| 180 | S | 30.6 | Very low | 33.8 | Very low | 109 Ų | 109 | 141.4 Ų | 141.4 | 76% | 0.762 | 79% | 0.788 | S | S | * | * | | | trans | -70.1 | 96.8 | 168.2 | -58.8 | 0 | 0 | 0 | 0 | 108.3 | R178 S182 | R178-S180 PolarHBondContact O-N 3.21Å; S180-S182 VanDerWaalsContact C-N 3.32Å; S180-S182 PolarHBondContact O-N 2.95Å |
| 181 | S | 36.3 | Very low | 33.7 | Very low | 103 Ų | 103 | 139.4 Ų | 139.4 | 72% | 0.72 | 78% | 0.779 | S | S | * | * | | | trans | -73.4 | 82.8 | 175.1 | -51.4 | 0 | 0 | 0 | 0 | 110.3 | S179 N183 | S179-S181 PolarHBondContact O-N 3.2Å; S179-S181 VanDerWaalsContact O-N 3.12Å; S181-N183 PolarHBondContact O-N 3.39Å |
| 182 | S | 30.6 | Very low | 33.6 | Very low | 105 Ų | 105 | 142.8 Ų | 142.8 | 73% | 0.734 | 79% | 0.792 | S | S | * | * | | | trans | -81 | 75.7 | 158.9 | -85.3 | 0 | 0 | 0 | 0 | 108.8 | S180 R184 | S180-S182 VanDerWaalsContact C-N 3.32Å; S180-S182 PolarHBondContact O-N 2.95Å; S182-R184 PolarHBondContact O-N 2.93Å |
| 183 | N | 34.9 | Very low | 33.6 | Very low | 119 Ų | 119 | 146.9 Ų | 146.9 | 64% | 0.636 | 81% | 0.81 | S | S | * | * | | | trans | -86.8 | 84.7 | 169.7 | -94.4 | 3.3 | 0 | 0 | 0 | 108.7 | S181 Y185 | S181-N183 PolarHBondContact O-N 3.39Å; N183-Y185 VanDerWaalsContact C-N 3.31Å; N183-Y185 HydrophobicContact CB-CD2 3.84Å; N183-Y185 HydrophobicContact CB-CE2 4.05Å; N183-Y185 PolarHBondContact O-N 3.13Å; N183-Y185 VanDerWaalsContact O-N 3.13Å |
| 184 | R | 33.3 | Very low | 33.5 | Very low | 238 Ų | 238 | 144.3 Ų | 144.3 | 90% | 0.898 | 81% | 0.809 | S | S | * | * | | | trans | -68.8 | 92.4 | 155.9 | -64 | -177.7 | -160 | 178.4 | 4.5 | 106.9 | S182 | S182-R184 PolarHBondContact O-N 2.93Š|
| 185 | Y | 33 | Very low | 33.4 | Very low | 193 Ų | 193 | 145.9 Ų | 145.9 | 76% | 0.757 | 81% | 0.807 | S | S | * | * | | | trans | -102.9 | 98.4 | 162 | -83.3 | -82.8 | 0 | 0 | 0 | 107.7 | N183 | N183-Y185 VanDerWaalsContact C-N 3.31Å; N183-Y185 HydrophobicContact CB-CD2 3.84Å; N183-Y185 HydrophobicContact CB-CE2 4.05Å; N183-Y185 PolarHBondContact O-N 3.13Å; N183-Y185 VanDerWaalsContact O-N 3.13Å |
| 186 | G | 32.3 | Very low | 33.2 | Very low | 69 Ų | 69 | 149.7 Ų | 149.7 | 71% | 0.711 | 82% | 0.818 | S | S | * | * | | | trans | -74.7 | 147.1 | 153.6 | 0 | 0 | 0 | 0 | 0 | 109.7 | | |
| 187 | S | 34.1 | Very low | 33.1 | Very low | 113 Ų | 113 | 151.9 Ų | 151.9 | 79% | 0.79 | 82% | 0.816 | S | S | * | * | | | trans | -161.7 | 103.1 | 155.7 | -85.1 | 0 | 0 | 0 | 0 | 103.7 | | |
| 188 | S | 30 | Very low | 33 | Very low | 117 Ų | 117 | 146.3 Ų | 146.3 | 82% | 0.818 | 82% | 0.815 | S | S | * | * | | | | 58 | 80.7 | 77.8 | -59.6 | 0 | 0 | 0 | 0 | 112.5 | | |
| 189 | N | 33 | Very low | 33 | Very low | 238 Ų | 238 | 137.6 Ų | 137.6 | 100% | 1.273 | 81% | 0.806 | S | S | * | * | | | | 180 | 0 | 104.6 | -110 | 9.3 | 0 | 0 | 0 | 110 | | |