| 1 | M | 58.9 | Low | 63.4 | Low | 238 Ų | 238 | 131.2 Ų | 131.2 | 100% | 1.172 | 74% | 0.741 | S | S | * | * | | | | 0 | 121.1 | 0 | -51 | -51.3 | 177.6 | 0 | 0 | 106.4 | | |
| 2 | D | 68.6 | Low | 63.2 | Low | 109 Ų | 109 | 128.3 Ų | 128.3 | 58% | 0.583 | 73% | 0.732 | S | S | * | * | | | trans | -79 | 130.5 | -176.1 | -176.1 | -94.6 | 0 | 0 | 0 | 110.5 | S4 Y5 | D2-S4 VanDerWaalsContact OD1-CA 3.31Å; D2-S4 PolarHBondContact O-N 3.43Å; D2-S4 PolarHBondContact OD1-OG 3.23Å; D2-S4 PolarHBondContact OD1-N 3.31Å; D2-S4 WeakPolarHBondContact OD1-CA 3.4Å; D2-S4 WeakPolarHBondContact OD1-CB 3.22Å; D2-Y5 PolarHBondContact O-N 3.4Å |
| 3 | P | 62 | Low | 63.3 | Low | 120 Ų | 120 | 127.5 Ų | 127.5 | 78% | 0.779 | 74% | 0.739 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -72.3 | -3.5 | -178.2 | 28.4 | -34.2 | 0 | 0 | 0 | 114.2 | | |
| 4 | S | 65.9 | Low | 63.2 | Low | 97 Ų | 97 | 129.1 Ų | 129.1 | 68% | 0.678 | 74% | 0.736 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -88.3 | -3.2 | 178.7 | -32.7 | 0 | 0 | 0 | 0 | 113.3 | D2 C6 | D2-S4 VanDerWaalsContact OD1-CA 3.31Å; D2-S4 PolarHBondContact O-N 3.43Å; D2-S4 PolarHBondContact OD1-OG 3.23Å; D2-S4 PolarHBondContact OD1-N 3.31Å; D2-S4 WeakPolarHBondContact OD1-CA 3.4Å; D2-S4 WeakPolarHBondContact OD1-CB 3.22Å; S4-C6 PolarHBondContact O-N 2.84Å |
| 5 | Y | 63.4 | Low | 63.1 | Low | 197 Ų | 197 | 127.9 Ų | 127.9 | 77% | 0.773 | 73% | 0.727 | S | S | * | * | | | trans | -82.7 | 63 | 175.1 | -154.7 | -93.4 | 0 | 0 | 0 | 111.1 | D2 P7 | D2-Y5 PolarHBondContact O-N 3.4Å; Y5-P7 HydrophobicContact CE1-CG 4.26Å; Y5-P7 VanDerWaalsContact O-CD 3.23Å; Y5-P7 WeakPolarHBondContact O-CD 3.46Å |
| 6 | C | 67.2 | Low | 62.8 | Low | 107 Ų | 107 | 127.1 Ų | 127.1 | 72% | 0.723 | 73% | 0.728 | S | S | * | * | | | trans | -90.2 | 101 | 155.7 | -77.7 | 0 | 0 | 0 | 0 | 106.2 | S4 A8 | S4-C6 PolarHBondContact O-N 2.84Å; C6-A8 VanDerWaalsContact C-N 3.25Å; C6-A8 PolarHBondContact O-N 2.92Å |
| 7 | P | 61.2 | Low | 62.6 | Low | 74 Ų | 74 | 127.6 Ų | 127.6 | 48% | 0.481 | 73% | 0.727 | S | S | . | * | | | trans | -62.6 | 105.5 | 159.1 | 25.3 | -24.2 | 0 | 0 | 0 | 104.1 | Y5 H9 | Y5-P7 HydrophobicContact CE1-CG 4.26Å; Y5-P7 VanDerWaalsContact O-CD 3.23Å; Y5-P7 WeakPolarHBondContact O-CD 3.46Å; P7-H9 PolarHBondContact O-N 2.8Å |
| 8 | A | 65 | Low | 62.6 | Low | 93 Ų | 93 | 131.7 Ų | 131.7 | 77% | 0.769 | 73% | 0.729 | S | S | * | * | | | trans | -56.1 | 99.1 | 163.7 | 0 | 0 | 0 | 0 | 0 | 104.4 | C6 G10 | C6-A8 VanDerWaalsContact C-N 3.25Å; C6-A8 PolarHBondContact O-N 2.92Å; A8-G10 PolarHBondContact O-N 3.24Å |
| 9 | H | 63.2 | Low | 62.5 | Low | 172 Ų | 172 | 128.5 Ų | 128.5 | 80% | 0.796 | 72% | 0.715 | S | S | * | * | | | trans | -67.8 | 61.6 | 158.3 | -78.6 | -80.6 | 0 | 0 | 0 | 106.1 | P7 F11 | P7-H9 PolarHBondContact O-N 2.8Å; H9-F11 PolarHBondContact O-N 3.38Å |
| 10 | G | 58.7 | Low | 62.3 | Low | 62 Ų | 62 | 128.9 Ų | 128.9 | 64% | 0.639 | 72% | 0.715 | S | S | * | * | | | trans | -63.7 | 95.1 | 159.9 | 0 | 0 | 0 | 0 | 0 | 103.7 | A8 | A8-G10 PolarHBondContact O-N 3.24Š|
| 11 | F | 63.9 | Low | 62.1 | Low | 174 Ų | 174 | 125.3 Ų | 125.3 | 76% | 0.763 | 70% | 0.698 | S | S | * | * | | | trans | -36.9 | 131.4 | 158.8 | -114.2 | -102.9 | 0 | 0 | 0 | 107.7 | H9 S13 | H9-F11 PolarHBondContact O-N 3.38Å; F11-S13 PolarHBondContact O-N 3.25Å |
| 12 | P | 60.6 | Low | 62.1 | Low | 96 Ų | 96 | 116.2 Ų | 116.2 | 62% | 0.623 | 66% | 0.659 | S | S | * | * | | | trans | -55.6 | 126.2 | 166.2 | 25.5 | -30.6 | 0 | 0 | 0 | 105.5 | Q14 | P12-Q14 PolarHBondContact O-N 3.5Š|
| 13 | S | 64.3 | Low | 61.6 | Low | 118 Ų | 118 | 117.9 Ų | 117.9 | 83% | 0.825 | 66% | 0.663 | S | S | * | * | | | trans | -52.8 | 98.4 | 164.5 | 177.2 | 0 | 0 | 0 | 0 | 104.9 | F11 D15 | F11-S13 PolarHBondContact O-N 3.25Å; S13-D15 PolarHBondContact O-N 3.43Å |
| 14 | Q | 61.9 | Low | 61.7 | Low | 151 Ų | 151 | 119.5 Ų | 119.5 | 71% | 0.706 | 66% | 0.66 | S | S | * | * | | | trans | -67.6 | 95.8 | -178.6 | -72.6 | -170.3 | -29.1 | 0 | 0 | 105.2 | P12 P16 | P12-Q14 PolarHBondContact O-N 3.5Å; Q14-P16 WeakPolarHBondContact O-CD 3.44Å; Q14-P16 VanDerWaalsContact O-N 3.16Å |
| 15 | D | 61.9 | Low | 61.5 | Low | 110 Ų | 110 | 124.6 Ų | 124.6 | 59% | 0.588 | 66% | 0.664 | S | S | * | * | | | trans | -51.5 | 119.6 | 162.4 | -145.5 | -46.3 | 0 | 0 | 0 | 105.7 | S13 L17 | S13-D15 PolarHBondContact O-N 3.43Å; D15-L17 PolarHBondContact O-N 3.14Å |
| 16 | P | 57.5 | Low | 61.4 | Low | 115 Ų | 115 | 120.2 Ų | 120.2 | 75% | 0.747 | 66% | 0.663 | S | S | * | * | S | Bend | trans | -68.6 | 5.8 | -175.2 | 26.7 | -32.1 | 0 | 0 | 0 | 112.6 | Q14 W18 | Q14-P16 WeakPolarHBondContact O-CD 3.44Å; Q14-P16 VanDerWaalsContact O-N 3.16Å; P16-W18 PolarHBondContact O-N 2.8Å |
| 17 | L | 60.3 | Low | 61.2 | Low | 136 Ų | 136 | 119.3 Ų | 119.3 | 71% | 0.712 | 66% | 0.658 | S | S | * | * | | | trans | -74.8 | 61.3 | 165.6 | -56.2 | 176.8 | 0 | 0 | 0 | 109.9 | D15 P19 | D15-L17 PolarHBondContact O-N 3.14Å; L17-P19 VanDerWaalsContact O-N 3.14Å |
| 18 | W | 61.6 | Low | 61.3 | Low | 202 Ų | 202 | 120.5 Ų | 120.5 | 77% | 0.765 | 67% | 0.673 | S | S | * | * | | | trans | -40.7 | 125.7 | 145 | -102.7 | 71.1 | 0 | 0 | 0 | 106.7 | P16 L20 | P16-W18 PolarHBondContact O-N 2.8Å; W18-L20 PolarHBondContact O-N 2.73Å |
| 19 | P | 61.7 | Low | 61.4 | Low | 71 Ų | 71 | 123.1 Ų | 123.1 | 46% | 0.461 | 67% | 0.669 | S | S | . | * | | | trans | -61.6 | 122.8 | -168.6 | 27.3 | -34.1 | 0 | 0 | 0 | 106.2 | L17 S21 S22 | L17-P19 VanDerWaalsContact O-N 3.14Å; P19-S21 WeakPolarHBondContact CB-OG 3.4Å; P19-S21 PolarHBondContact O-N 2.8Å; P19-S22 PolarHBondContact O-N 2.85Å |
| 20 | L | 58.4 | Low | 61.2 | Low | 136 Ų | 136 | 125.6 Ų | 125.6 | 71% | 0.712 | 67% | 0.673 | S | S | * | * | G | 310 helix | trans | -51.6 | -18.8 | 178 | -154.4 | 73.7 | 0 | 0 | 0 | 111 | W18 S22 Q23 | W18-L20 PolarHBondContact O-N 2.73Å; L20-S22 PolarHBondContact O-N 2.89Å; L20-Q23 PolarHBondContact O-N 2.9Å |
| 21 | S | 57.8 | Low | 61.4 | Low | 53 Ų | 53 | 128.2 Ų | 128.2 | 37% | 0.371 | 68% | 0.682 | S | S | . | * | G | 310 helix | trans | -65.4 | -23.9 | 171.1 | 66.6 | 0 | 0 | 0 | 0 | 115.8 | P19 Q23 Q24 | P19-S21 WeakPolarHBondContact CB-OG 3.4Å; P19-S21 PolarHBondContact O-N 2.8Å; S21-Q23 VanDerWaalsContact C-N 3.25Å; S21-Q23 PolarHBondContact O-N 2.72Å; S21-Q24 VanDerWaalsContact CA-OE1 3.31Å; S21-Q24 WeakPolarHBondContact O-CB 3.43Å; S21-Q24 PolarHBondContact O-N 2.96Å; S21-Q24 VanDerWaalsContact O-N 3.14Å |
| 22 | S | 59.6 | Low | 61.1 | Low | 48 Ų | 48 | 125.9 Ų | 125.9 | 34% | 0.336 | 67% | 0.673 | S | S | . | * | G | 310 helix | trans | -68.5 | -25.4 | 171.7 | -66.2 | 0 | 0 | 0 | 0 | 112.3 | P19 L20 | P19-S22 PolarHBondContact O-N 2.85Å; L20-S22 PolarHBondContact O-N 2.89Å |
| 23 | Q | 57.8 | Low | 60.9 | Low | 143 Ų | 143 | 127.1 Ų | 127.1 | 67% | 0.668 | 68% | 0.681 | S | S | * | * | G | 310 helix | trans | -79.3 | -20.1 | 171.5 | -71.5 | -175.8 | 81.4 | 0 | 0 | 112.5 | L20 S21 W25 S26 | L20-Q23 PolarHBondContact O-N 2.9Å; S21-Q23 VanDerWaalsContact C-N 3.25Å; S21-Q23 PolarHBondContact O-N 2.72Å; Q23-W25 PolarHBondContact O-N 2.91Å; Q23-S26 PolarHBondContact O-N 3.04Å |
| 24 | Q | 63.6 | Low | 60.5 | Low | 155 Ų | 155 | 124.4 Ų | 124.4 | 72% | 0.724 | 67% | 0.672 | S | S | * | * | G | 310 helix | trans | -74.3 | -6 | -179.4 | -62.9 | -176.6 | -69.4 | 0 | 0 | 113.2 | S21 S26 | S21-Q24 VanDerWaalsContact CA-OE1 3.31Å; S21-Q24 WeakPolarHBondContact O-CB 3.43Å; S21-Q24 PolarHBondContact O-N 2.96Å; S21-Q24 VanDerWaalsContact O-N 3.14Å; Q24-S26 VanDerWaalsContact C-N 3.35Å |
| 25 | W | 61.6 | Low | 60.3 | Low | 204 Ų | 204 | 123.5 Ų | 123.5 | 77% | 0.773 | 67% | 0.671 | S | S | * | * | G | 310 helix | trans | -94.1 | 18.7 | 173.7 | -58.7 | -20.5 | 0 | 0 | 0 | 113.9 | Q23 S27 | Q23-W25 PolarHBondContact O-N 2.91Å; W25-S27 PolarHBondContact O-N 2.73Å |
| 26 | S | 60.9 | Low | 60.1 | Low | 105 Ų | 105 | 126.7 Ų | 126.7 | 73% | 0.734 | 68% | 0.682 | S | S | * | * | | | trans | -72 | 77.9 | 161.6 | -62 | 0 | 0 | 0 | 0 | 108.4 | Q23 Q24 A28 | Q23-S26 PolarHBondContact O-N 3.04Å; Q24-S26 VanDerWaalsContact C-N 3.35Å; S26-A28 PolarHBondContact O-N 2.86Å |
| 27 | S | 63.9 | Low | 59.6 | Low | 88 Ų | 88 | 126.3 Ų | 126.3 | 62% | 0.615 | 69% | 0.689 | S | S | * | * | | | trans | -66.2 | 73.5 | 170.4 | 50.3 | 0 | 0 | 0 | 0 | 109.7 | W25 H29 | W25-S27 PolarHBondContact O-N 2.73Å; S27-H29 VanDerWaalsContact CB-CD2 3.46Å; S27-H29 WeakPolarHBondContact CB-CD2 3.23Å; S27-H29 PolarHBondContact O-N 3.22Å |
| 28 | A | 63.9 | Low | 59.3 | Low | 98 Ų | 98 | 129.2 Ų | 129.2 | 81% | 0.81 | 70% | 0.699 | S | S | * | * | | | trans | -78 | 64 | 161.5 | 0 | 0 | 0 | 0 | 0 | 108.8 | S26 Y30 | S26-A28 PolarHBondContact O-N 2.86Å; A28-Y30 PolarHBondContact O-N 2.96Å |
| 29 | H | 65.9 | Low | 59.1 | Low | 148 Ų | 148 | 122.7 Ų | 122.7 | 69% | 0.685 | 70% | 0.695 | S | S | * | * | | | trans | -77.5 | 95.1 | 168.8 | -75.3 | -120.9 | 0 | 0 | 0 | 108.2 | S27 | S27-H29 VanDerWaalsContact CB-CD2 3.46Å; S27-H29 WeakPolarHBondContact CB-CD2 3.23Å; S27-H29 PolarHBondContact O-N 3.22Å |
| 30 | Y | 59.9 | Low | 58.7 | Low | 225 Ų | 225 | 127.9 Ų | 127.9 | 88% | 0.882 | 71% | 0.713 | S | S | * | * | | | trans | -150.5 | 85.9 | 143.6 | -71.7 | -69.7 | 0 | 0 | 0 | 108.9 | A28 | A28-Y30 PolarHBondContact O-N 2.96Š|
| 31 | S | 63.3 | Low | 58.4 | Low | 117 Ų | 117 | 130.4 Ų | 130.4 | 82% | 0.818 | 72% | 0.721 | S | S | * | * | | | trans | -74.3 | 114.3 | 144.9 | -64.2 | 0 | 0 | 0 | 0 | 105.7 | P33 | S31-P33 WeakPolarHBondContact O-CD 2.95Š|
| 32 | E | 55.8 | Low | 58.2 | Low | 125 Ų | 125 | 133.6 Ų | 133.6 | 58% | 0.584 | 74% | 0.74 | S | S | * | * | | | trans | -97.5 | 98 | 165.7 | -119.6 | -69.7 | 112.7 | 0 | 0 | 107 | G34 L35 | E32-G34 PolarHBondContact O-N 3.49Å; E32-L35 WeakPolarHBondContact OE2-CB 3.31Å; E32-L35 PolarHBondContact OE2-N 2.75Å |
| 33 | P | 57.4 | Low | 58.1 | Low | 121 Ų | 121 | 137.1 Ų | 137.1 | 79% | 0.786 | 76% | 0.76 | S | S | * | * | | | trans | -90.5 | 72.6 | 173.3 | 36.5 | -30.3 | 0 | 0 | 0 | 108 | S31 | S31-P33 WeakPolarHBondContact O-CD 2.95Š|
| 34 | G | 55.3 | Low | 57.8 | Low | 61 Ų | 61 | 136 Ų | 136 | 63% | 0.629 | 76% | 0.763 | S | S | * | * | S | Bend | trans | 170.3 | -6.5 | 175.6 | 0 | 0 | 0 | 0 | 0 | 122.6 | E32 | E32-G34 PolarHBondContact O-N 3.49Š|
| 35 | L | 58.7 | Low | 57.3 | Low | 133 Ų | 133 | 134.1 Ų | 134.1 | 70% | 0.696 | 77% | 0.766 | S | S | * | * | S | Bend | trans | -128.6 | 104 | -176.5 | -69.6 | 164.7 | 0 | 0 | 0 | 113.2 | E32 | E32-L35 WeakPolarHBondContact OE2-CB 3.31Å; E32-L35 PolarHBondContact OE2-N 2.75Å |
| 36 | Q | 56.3 | Low | 57 | Low | 176 Ų | 176 | 132.3 Ų | 132.3 | 82% | 0.822 | 77% | 0.766 | S | S | * | * | | | trans | 89.5 | 62.8 | 151.1 | -51.8 | 177.5 | 19.9 | 0 | 0 | 118.4 | | |
| 37 | A | 48.5 | Very low | 56.5 | Low | 108 Ų | 108 | 139.5 Ų | 139.5 | 89% | 0.893 | 79% | 0.788 | S | S | * | * | | | trans | -109.6 | 36.6 | 132.7 | 0 | 0 | 0 | 0 | 0 | 110.7 | G39 | A37-G39 PolarHBondContact O-N 2.84Š|
| 38 | Q | 53.8 | Low | 56.1 | Low | 196 Ų | 196 | 142.1 Ų | 142.1 | 92% | 0.916 | 80% | 0.796 | S | S | * | * | | | trans | -85.6 | 92.4 | 156.3 | -69.9 | -154 | -17.1 | 0 | 0 | 106.8 | | |
| 39 | G | 57 | Low | 55.7 | Low | 66 Ų | 66 | 144.4 Ų | 144.4 | 68% | 0.68 | 80% | 0.796 | S | S | * | * | | | trans | -178.1 | -4.3 | -178.7 | 0 | 0 | 0 | 0 | 0 | 118.4 | A37 | A37-G39 PolarHBondContact O-N 2.84Š|
| 40 | Q | 52.4 | Low | 55.1 | Low | 180 Ų | 180 | 144.2 Ų | 144.2 | 84% | 0.841 | 80% | 0.802 | S | S | * | * | | | trans | -140.2 | 70.5 | 173 | -65.1 | -175.4 | 9 | 0 | 0 | 111.4 | | |
| 41 | H | 53.1 | Low | 54.8 | Low | 188 Ų | 188 | 139.4 Ų | 139.4 | 87% | 0.87 | 80% | 0.797 | S | S | * | * | | | trans | -113.8 | 114.4 | 143.1 | -75.4 | -125.5 | 0 | 0 | 0 | 106.4 | | |
| 42 | P | 54.3 | Low | 54.3 | Low | 121 Ų | 121 | 140.8 Ų | 140.8 | 79% | 0.786 | 80% | 0.796 | S | S | * | * | | | | -109.6 | 117.5 | 127.7 | 28.7 | -28.8 | 0 | 0 | 0 | 110.1 | | |
| 43 | T | 56.8 | Low | 54.2 | Low | 121 Ų | 121 | 141.9 Ų | 141.9 | 74% | 0.742 | 81% | 0.81 | S | S | * | * | | | trans | -41 | 129.1 | 156.5 | -52 | 0 | 0 | 0 | 0 | 111.2 | | |
| 44 | V | 51.9 | Low | 54 | Low | 121 Ų | 121 | 143.4 Ų | 143.4 | 73% | 0.733 | 81% | 0.811 | S | S | * | * | | | | 178 | 134.2 | 117 | -83.4 | 0 | 0 | 0 | 0 | 112 | | |
| 45 | S | 53.3 | Low | 53.9 | Low | 114 Ų | 114 | 149.7 Ų | 149.7 | 80% | 0.797 | 83% | 0.825 | S | S | * | * | | | trans | -54.6 | 139 | 170.2 | -57.8 | 0 | 0 | 0 | 0 | 114.4 | | |
| 46 | H | 54.9 | Low | 53.5 | Low | 166 Ų | 166 | 151.1 Ų | 151.1 | 77% | 0.769 | 84% | 0.836 | S | S | * | * | | | trans | -159.5 | 128.1 | 150.5 | -68.9 | 99.6 | 0 | 0 | 0 | 104.7 | | |
| 47 | H | 49.3 | Very low | 53.2 | Low | 256 Ų | 256 | 148.8 Ų | 148.8 | 100% | 1.185 | 84% | 0.838 | S | S | * | * | | | cis | -159.8 | 0 | 21.7 | 36.9 | -87.7 | 0 | 0 | 0 | 107.6 | | |