| 1 | P | 45.9 | Very low | 56.2 | Low | 165 Ų | 165 | 121.5 Ų | 121.5 | 100% | 1.071 | 79% | 0.789 | S | S | * | * | | | | 0 | 97.2 | 0 | 28.9 | -16.5 | 0 | 0 | 0 | 111 | | |
| 2 | D | 43.6 | Very low | 56.4 | Low | 152 Ų | 152 | 121.2 Ų | 121.2 | 81% | 0.813 | 79% | 0.789 | S | S | * | * | | | trans | 38.8 | 116.8 | 138.3 | -50.3 | -78.8 | 0 | 0 | 0 | 117.3 | | |
| 3 | S | 56.1 | Low | 56.6 | Low | 98 Ų | 98 | 120.2 Ų | 120.2 | 69% | 0.685 | 79% | 0.786 | S | S | * | * | | | cis | -165.8 | 141.8 | 47.8 | -74 | 0 | 0 | 0 | 0 | 111.5 | S5 | S3-S5 PolarHBondContact O-N 2.9Š|
| 4 | P | 57.3 | Low | 57.4 | Low | 132 Ų | 132 | 122.8 Ų | 122.8 | 86% | 0.857 | 79% | 0.789 | S | S | * | * | | | trans | -86.7 | 96.6 | 154.4 | 33.1 | -21.8 | 0 | 0 | 0 | 106.8 | | |
| 5 | S | 56.2 | Low | 57.6 | Low | 106 Ų | 106 | 122.7 Ų | 122.7 | 74% | 0.741 | 79% | 0.789 | S | S | * | * | | | trans | -139.7 | 94 | 168.1 | -86.3 | 0 | 0 | 0 | 0 | 110.2 | S3 | S3-S5 PolarHBondContact O-N 2.9Š|
| 6 | S | 56.1 | Low | 57.7 | Low | 101 Ų | 101 | 122.3 Ų | 122.3 | 71% | 0.706 | 79% | 0.791 | S | S | * | * | | | | -148 | 95.2 | 128.3 | -169.3 | 0 | 0 | 0 | 0 | 107.2 | C8 | S6-C8 VanDerWaalsContact C-N 3.26Å; S6-C8 PolarHBondContact O-N 3.11Å |
| 7 | S | 64.3 | Low | 57.7 | Low | 111 Ų | 111 | 119.6 Ų | 119.6 | 78% | 0.776 | 79% | 0.791 | S | S | * | * | | | trans | -62.7 | 94.1 | 162.9 | -64.9 | 0 | 0 | 0 | 0 | 107.4 | S9 | S7-S9 PolarHBondContact O-N 2.89Š|
| 8 | C | 57.8 | Low | 57.5 | Low | 107 Ų | 107 | 118.8 Ų | 118.8 | 72% | 0.723 | 80% | 0.795 | S | S | * | * | | | trans | -76.4 | 81.9 | 168.7 | -67.8 | 0 | 0 | 0 | 0 | 107.8 | S6 M10 | S6-C8 VanDerWaalsContact C-N 3.26Å; S6-C8 PolarHBondContact O-N 3.11Å; C8-M10 VanDerWaalsContact C-N 3.32Å; C8-M10 PolarHBondContact O-N 2.83Å |
| 9 | S | 61 | Low | 57.6 | Low | 109 Ų | 109 | 120.6 Ų | 120.6 | 76% | 0.762 | 80% | 0.796 | S | S | * | * | | | trans | -65.1 | 94.5 | 166.2 | -60.8 | 0 | 0 | 0 | 0 | 107.8 | S7 A11 | S7-S9 PolarHBondContact O-N 2.89Å; S9-A11 PolarHBondContact O-N 2.8Å |
| 10 | M | 55.8 | Low | 57.5 | Low | 172 Ų | 172 | 119.8 Ų | 119.8 | 85% | 0.847 | 79% | 0.793 | S | S | * | * | | | trans | -73.6 | 88.9 | 164.8 | -70.8 | -154.7 | -82.5 | 0 | 0 | 107.3 | C8 C12 | C8-M10 VanDerWaalsContact C-N 3.32Å; C8-M10 PolarHBondContact O-N 2.83Å; M10-C12 PolarHBondContact O-N 3.12Å |
| 11 | A | 63.9 | Low | 57.5 | Low | 84 Ų | 84 | 119 Ų | 119 | 69% | 0.694 | 80% | 0.795 | S | S | * | * | | | trans | -59.1 | 107.2 | 159.9 | 0 | 0 | 0 | 0 | 0 | 106.8 | S9 S13 | S9-A11 PolarHBondContact O-N 2.8Å; A11-S13 VanDerWaalsContact C-N 3.27Å; A11-S13 PolarHBondContact O-N 3.41Å |
| 12 | C | 59.3 | Low | 58.1 | Low | 117 Ų | 117 | 118.8 Ų | 118.8 | 79% | 0.791 | 79% | 0.785 | S | S | * | * | | | trans | -70.8 | 86.5 | 175.2 | -66.4 | 0 | 0 | 0 | 0 | 108.8 | M10 L14 | M10-C12 PolarHBondContact O-N 3.12Å; C12-L14 PolarHBondContact O-N 2.77Å; C12-L14 VanDerWaalsContact O-N 3.11Å |
| 13 | S | 59.1 | Low | 58.8 | Low | 108 Ų | 108 | 114.7 Ų | 114.7 | 76% | 0.755 | 78% | 0.779 | S | S | * | * | | | trans | -73.2 | 98.2 | 164.7 | -60.9 | 0 | 0 | 0 | 0 | 107.8 | A11 P15 | A11-S13 VanDerWaalsContact C-N 3.27Å; A11-S13 PolarHBondContact O-N 3.41Å; S13-P15 WeakPolarHBondContact O-CD 3.06Å |
| 14 | L | 67.6 | Low | 58.7 | Low | 157 Ų | 157 | 118.6 Ų | 118.6 | 82% | 0.822 | 79% | 0.787 | S | S | * | * | | | trans | -59 | 121.9 | 163.2 | -72.7 | 160.6 | 0 | 0 | 0 | 107.6 | C12 S16 | C12-L14 PolarHBondContact O-N 2.77Å; C12-L14 VanDerWaalsContact O-N 3.11Å; L14-S16 PolarHBondContact O-N 2.88Å |
| 15 | P | 59.8 | Low | 58.4 | Low | 122 Ų | 122 | 119 Ų | 119 | 79% | 0.792 | 78% | 0.781 | S | S | * | * | | | trans | -67.4 | 118.5 | 162.3 | 26 | -27.6 | 0 | 0 | 0 | 107.5 | S13 | S13-P15 WeakPolarHBondContact O-CD 3.06Š|
| 16 | S | 59.8 | Low | 58.3 | Low | 116 Ų | 116 | 118.6 Ų | 118.6 | 81% | 0.811 | 78% | 0.776 | S | S | * | * | | | trans | -41 | 140.5 | 167.4 | -31.4 | 0 | 0 | 0 | 0 | 110.2 | L14 A18 | L14-S16 PolarHBondContact O-N 2.88Å; S16-A18 PolarHBondContact O-N 3.05Å |
| 17 | G | 56.7 | Low | 58.5 | Low | 77 Ų | 77 | 117.7 Ų | 117.7 | 79% | 0.794 | 78% | 0.775 | S | S | * | * | | | trans | -34.4 | 123.1 | -169.8 | 0 | 0 | 0 | 0 | 0 | 115.2 | D19 | G17-D19 PolarHBondContact O-N 2.98Å; G17-D19 VanDerWaalsContact O-N 3.11Å |
| 18 | A | 54.6 | Low | 58.2 | Low | 105 Ų | 105 | 117.8 Ų | 117.8 | 87% | 0.868 | 77% | 0.773 | S | S | * | * | | | trans | -66.8 | 108.2 | 160.2 | 0 | 0 | 0 | 0 | 0 | 107.2 | S16 | S16-A18 PolarHBondContact O-N 3.05Š|
| 19 | D | 60.4 | Low | 58.3 | Low | 152 Ų | 152 | 115.9 Ų | 115.9 | 81% | 0.813 | 77% | 0.772 | S | S | * | * | | | trans | -47.8 | 144.5 | 170.6 | -143.3 | -74.6 | 0 | 0 | 0 | 110.9 | G17 A21 | G17-D19 PolarHBondContact O-N 2.98Å; G17-D19 VanDerWaalsContact O-N 3.11Å; D19-A21 PolarHBondContact O-N 2.68Å |
| 20 | S | 54.6 | Low | 58 | Low | 104 Ų | 104 | 116.4 Ų | 116.4 | 73% | 0.727 | 77% | 0.771 | S | S | * | * | | | trans | -49.9 | 116 | -167.3 | -57.3 | 0 | 0 | 0 | 0 | 114.3 | D22 | S20-D22 PolarHBondContact O-N 2.92Š|
| 21 | A | 57.6 | Low | 58.1 | Low | 103 Ų | 103 | 111.8 Ų | 111.8 | 85% | 0.851 | 77% | 0.767 | S | S | * | * | | | trans | -93.2 | 87.1 | 156.9 | 0 | 0 | 0 | 0 | 0 | 108.4 | D19 G23 | D19-A21 PolarHBondContact O-N 2.68Å; A21-G23 PolarHBondContact O-N 2.7Å |
| 22 | D | 57.5 | Low | 57.9 | Low | 161 Ų | 161 | 113.6 Ų | 113.6 | 86% | 0.861 | 76% | 0.763 | S | S | * | * | | | trans | -57.8 | 121.4 | 169.4 | -135.6 | -75.7 | 0 | 0 | 0 | 109.2 | S20 | S20-D22 PolarHBondContact O-N 2.92Š|
| 23 | G | 58.8 | Low | 57.8 | Low | 67 Ų | 67 | 113.4 Ų | 113.4 | 69% | 0.691 | 76% | 0.761 | S | S | * | * | S | Bend | trans | 93.6 | 24.8 | 146.2 | 0 | 0 | 0 | 0 | 0 | 120.7 | A21 | A21-G23 PolarHBondContact O-N 2.7Š|
| 24 | Q | 55 | Low | 57.9 | Low | 180 Ų | 180 | 114.3 Ų | 114.3 | 84% | 0.841 | 76% | 0.762 | S | S | * | * | | | trans | -143.2 | 99.6 | 156.3 | -84.6 | -153.4 | 99.4 | 0 | 0 | 112.2 | P26 | Q24-P26 VanDerWaalsContact C-CD 3.43Å; Q24-P26 WeakPolarHBondContact O-CD 3.35Å |
| 25 | N | 49.6 | Very low | 57.6 | Low | 139 Ų | 139 | 110.3 Ų | 110.3 | 74% | 0.743 | 75% | 0.751 | S | S | * | * | | | trans | -101 | 89.2 | 157.2 | -169.3 | 4.1 | 0 | 0 | 0 | 107.9 | A27 | N25-A27 PolarHBondContact O-N 3.22Å; N25-A27 VanDerWaalsContact O-N 3.16Å |
| 26 | P | 55.3 | Low | 57.5 | Low | 98 Ų | 98 | 110 Ų | 110 | 64% | 0.636 | 75% | 0.749 | S | S | * | * | | | trans | -64.2 | 114.6 | 154.8 | 27.3 | -27 | 0 | 0 | 0 | 105.3 | Q24 | Q24-P26 VanDerWaalsContact C-CD 3.43Å; Q24-P26 WeakPolarHBondContact O-CD 3.35Å |
| 27 | A | 59.8 | Low | 57.7 | Low | 82 Ų | 82 | 111 Ų | 111 | 68% | 0.678 | 75% | 0.75 | S | S | * | * | | | trans | -39.5 | 131.5 | 179 | 0 | 0 | 0 | 0 | 0 | 109.6 | N25 G29 | N25-A27 PolarHBondContact O-N 3.22Å; N25-A27 VanDerWaalsContact O-N 3.16Å; A27-G29 PolarHBondContact O-N 2.96Å |
| 28 | P | 57.8 | Low | 57.7 | Low | 113 Ų | 113 | 114.1 Ų | 114.1 | 73% | 0.734 | 75% | 0.748 | S | S | * | * | | | trans | -52.1 | 109.1 | -179.6 | -24.7 | 32.2 | 0 | 0 | 0 | 107.6 | T30 | P28-T30 VanDerWaalsContact O-N 3.1Å; P28-T30 PolarHBondContact O-N 2.93Å |
| 29 | G | 59.8 | Low | 57.5 | Low | 67 Ų | 67 | 113.4 Ų | 113.4 | 69% | 0.691 | 74% | 0.736 | S | S | * | * | | | trans | -50.7 | 127.1 | 174.3 | 0 | 0 | 0 | 0 | 0 | 105.5 | A27 G31 | A27-G29 PolarHBondContact O-N 2.96Å; G29-G31 PolarHBondContact O-N 2.78Å |
| 30 | T | 54.6 | Low | 57.1 | Low | 121 Ų | 121 | 112 Ų | 112 | 74% | 0.742 | 74% | 0.735 | S | S | * | * | | | trans | -57.3 | 100.4 | 169.6 | 43.9 | 0 | 0 | 0 | 0 | 104.8 | P28 I32 | P28-T30 VanDerWaalsContact O-N 3.1Å; P28-T30 PolarHBondContact O-N 2.93Å; T30-I32 PolarHBondContact O-N 2.96Å |
| 31 | G | 59.6 | Low | 57.4 | Low | 74 Ų | 74 | 110.2 Ų | 110.2 | 76% | 0.763 | 73% | 0.733 | S | S | * | * | | | trans | -68.1 | 70.1 | 172.2 | 0 | 0 | 0 | 0 | 0 | 106.2 | G29 P33 | G29-G31 PolarHBondContact O-N 2.78Å; G31-P33 WeakPolarHBondContact O-CD 3.2Å |
| 32 | I | 58.8 | Low | 57.4 | Low | 122 Ų | 122 | 112.8 Ų | 112.8 | 63% | 0.626 | 73% | 0.732 | S | S | * | * | | | trans | -69.4 | 108.5 | 163.1 | -55 | -54.7 | 0 | 0 | 0 | 102.3 | T30 V34 | T30-I32 PolarHBondContact O-N 2.96Å; I32-V34 VanDerWaalsContact C-N 3.33Å; I32-V34 PolarHBondContact O-N 3.1Å |
| 33 | P | 57.8 | Low | 57.2 | Low | 114 Ų | 114 | 110.3 Ų | 110.3 | 74% | 0.74 | 73% | 0.727 | S | S | * | * | | | trans | -58.5 | 112.2 | 165.2 | 26.8 | -31 | 0 | 0 | 0 | 104.4 | G31 A35 | G31-P33 WeakPolarHBondContact O-CD 3.2Å; P33-A35 PolarHBondContact O-N 3.33Å |
| 34 | V | 61.3 | Low | 57.2 | Low | 127 Ų | 127 | 114.2 Ų | 114.2 | 77% | 0.77 | 73% | 0.731 | S | S | * | * | | | trans | -62.4 | 97.7 | 167.4 | 179.1 | 0 | 0 | 0 | 0 | 103.9 | I32 | I32-V34 VanDerWaalsContact C-N 3.33Å; I32-V34 PolarHBondContact O-N 3.1Å |
| 35 | A | 59.8 | Low | 57.3 | Low | 72 Ų | 72 | 110 Ų | 110 | 60% | 0.595 | 73% | 0.727 | S | S | * | * | | | trans | -53.8 | 136 | 177.5 | 0 | 0 | 0 | 0 | 0 | 106.8 | P33 V37 | P33-A35 PolarHBondContact O-N 3.33Å; A35-V37 PolarHBondContact O-N 3.11Å |
| 36 | P | 58 | Low | 57.8 | Low | 115 Ų | 115 | 109.6 Ų | 109.6 | 75% | 0.747 | 74% | 0.736 | S | S | * | * | | | trans | -50.9 | 111.7 | 173.8 | -23.6 | 31.6 | 0 | 0 | 0 | 107.9 | N38 | P36-N38 PolarHBondContact O-N 2.89Å; P36-N38 VanDerWaalsContact O-N 3.11Å |
| 37 | V | 64.4 | Low | 58 | Low | 138 Ų | 138 | 108.2 Ų | 108.2 | 84% | 0.836 | 74% | 0.739 | S | S | * | * | S | Bend | trans | -64.3 | 118.8 | 173.7 | -156 | 0 | 0 | 0 | 0 | 103.9 | A35 | A35-V37 PolarHBondContact O-N 3.11Š|
| 38 | N | 56.4 | Low | 57.7 | Low | 143 Ų | 143 | 112.1 Ų | 112.1 | 77% | 0.765 | 74% | 0.743 | S | S | * | * | | | trans | 99.1 | 71.9 | 174.9 | -136.4 | 15 | 0 | 0 | 0 | 117 | P36 | P36-N38 PolarHBondContact O-N 2.89Å; P36-N38 VanDerWaalsContact O-N 3.11Å |
| 39 | C | 50.5 | Low | 57.5 | Low | 89 Ų | 89 | 114.9 Ų | 114.9 | 60% | 0.601 | 74% | 0.743 | S | S | * | * | | | trans | -118 | 95.9 | 146.1 | -73.6 | 0 | 0 | 0 | 0 | 108.3 | G41 | C39-G41 VanDerWaalsContact C-N 3.26Å; C39-G41 PolarHBondContact O-N 3.03Å |
| 40 | P | 52.9 | Low | 57.2 | Low | 124 Ų | 124 | 118.9 Ų | 118.9 | 81% | 0.805 | 75% | 0.748 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -72.5 | 89.2 | 170.6 | 30.6 | -29.1 | 0 | 0 | 0 | 107 | | |
| 41 | G | 59.7 | Low | 57.3 | Low | 66 Ų | 66 | 119.9 Ų | 119.9 | 68% | 0.68 | 75% | 0.748 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 167.3 | -2 | -177.5 | 0 | 0 | 0 | 0 | 0 | 117.7 | C39 S43 | C39-G41 VanDerWaalsContact C-N 3.26Å; C39-G41 PolarHBondContact O-N 3.03Å; G41-S43 PolarHBondContact O-N 3.16Å |
| 42 | L | 57.7 | Low | 56.7 | Low | 156 Ų | 156 | 131.2 Ų | 131.2 | 82% | 0.817 | 77% | 0.768 | S | S | * | * | | | trans | -80 | 76.4 | 170.3 | -67.5 | 176.6 | 0 | 0 | 0 | 109.4 | L44 | L42-L44 PolarHBondContact O-N 3.11Å; L42-L44 VanDerWaalsContact O-N 3.12Å |
| 43 | S | 54.5 | Low | 56.6 | Low | 110 Ų | 110 | 131.7 Ų | 131.7 | 77% | 0.769 | 78% | 0.775 | S | S | * | * | | | trans | -53 | 114.4 | 160.2 | -177.1 | 0 | 0 | 0 | 0 | 107.4 | G41 A45 | G41-S43 PolarHBondContact O-N 3.16Å; S43-A45 VanDerWaalsContact C-N 3.29Å; S43-A45 PolarHBondContact O-N 3.17Å |
| 44 | L | 58.8 | Low | 56.6 | Low | 148 Ų | 148 | 132.6 Ų | 132.6 | 78% | 0.775 | 78% | 0.777 | S | S | * | * | | | trans | -56.5 | 96.8 | 169.1 | -117.4 | 98.4 | 0 | 0 | 0 | 107.2 | L42 S46 | L42-L44 PolarHBondContact O-N 3.11Å; L42-L44 VanDerWaalsContact O-N 3.12Å; L44-S46 PolarHBondContact O-N 3.35Å |
| 45 | A | 56.9 | Low | 56.3 | Low | 92 Ų | 92 | 132.9 Ų | 132.9 | 76% | 0.76 | 78% | 0.777 | S | S | * | * | | | trans | -67.7 | 105.1 | 171.4 | 0 | 0 | 0 | 0 | 0 | 106.9 | S43 G47 | S43-A45 VanDerWaalsContact C-N 3.29Å; S43-A45 PolarHBondContact O-N 3.17Å; A45-G47 PolarHBondContact O-N 3.27Å |
| 46 | S | 58.6 | Low | 56.1 | Low | 131 Ų | 131 | 136.5 Ų | 136.5 | 92% | 0.916 | 79% | 0.788 | S | S | * | * | S | Bend | trans | -34.3 | 107.2 | 170.7 | 167.7 | 0 | 0 | 0 | 0 | 111.8 | L44 | L44-S46 PolarHBondContact O-N 3.35Š|
| 47 | G | 59.7 | Low | 56 | Low | 68 Ų | 68 | 137.8 Ų | 137.8 | 70% | 0.701 | 79% | 0.791 | S | S | * | * | | | trans | 167.2 | 36.7 | 179 | 0 | 0 | 0 | 0 | 0 | 114.7 | A45 K49 | A45-G47 PolarHBondContact O-N 3.27Å; G47-K49 PolarHBondContact O-N 3.49Å |
| 48 | Q | 54.1 | Low | 55.4 | Low | 164 Ų | 164 | 137.8 Ų | 137.8 | 77% | 0.766 | 79% | 0.788 | S | S | * | * | | | trans | -68.2 | 113 | 165.5 | -72.1 | 178.1 | -0 | 0 | 0 | 108.6 | | |
| 49 | K | 53.8 | Low | 55.3 | Low | 171 Ų | 171 | 137.4 Ų | 137.4 | 74% | 0.743 | 79% | 0.789 | S | S | * | * | | | trans | -120.4 | 88.6 | 156 | -167.6 | 174.5 | -177.7 | 176.1 | 0 | 108.3 | G47 L51 | G47-K49 PolarHBondContact O-N 3.49Å; K49-L51 HydrophobicContact CG-CG 4.33Å; K49-L51 PolarHBondContact O-N 3.3Å |
| 50 | L | 54.3 | Low | 55.7 | Low | 151 Ų | 151 | 141.2 Ų | 141.2 | 79% | 0.791 | 80% | 0.804 | S | S | * | * | | | trans | -71.7 | 109 | 160.4 | -73.5 | 161.7 | 0 | 0 | 0 | 106.4 | | |
| 51 | L | 56 | Low | 55.9 | Low | 142 Ų | 142 | 142.6 Ų | 142.6 | 74% | 0.743 | 80% | 0.804 | S | S | * | * | | | trans | -80.4 | 116.9 | 167 | -78.3 | 137 | 0 | 0 | 0 | 107.3 | K49 | K49-L51 HydrophobicContact CG-CG 4.33Å; K49-L51 PolarHBondContact O-N 3.3Å |
| 52 | W | 47.3 | Very low | 55.6 | Low | 312 Ų | 312 | 149.5 Ų | 149.5 | 100% | 1.182 | 82% | 0.815 | S | S | * | * | | | trans | -96.4 | 0 | 157.6 | -93.3 | 79 | 0 | 0 | 0 | 108.4 | | |