| 1 | M | 34.9 | Very low | 45.5 | Very low | 220 Ų | 220 | 137.6 Ų | 137.6 | 100% | 1.084 | 84% | 0.835 | S | S | * | * | | | | 0 | 100.9 | 0 | -53.5 | -50.5 | -173.6 | 0 | 0 | 106.5 | V3 | M1-V3 VanDerWaalsContact O-N 3.15Å; M1-V3 PolarHBondContact O-N 3.15Å |
| 2 | P | 44.1 | Very low | 46.1 | Very low | 134 Ų | 134 | 135 Ų | 135 | 87% | 0.87 | 83% | 0.827 | S | S | * | * | | | trans | -65 | 121.7 | 179.3 | 28.6 | -30.6 | 0 | 0 | 0 | 107.5 | | |
| 3 | V | 43.8 | Very low | 46.5 | Very low | 131 Ų | 131 | 132.2 Ų | 132.2 | 79% | 0.794 | 83% | 0.826 | S | S | * | * | | | trans | -62.3 | 134.9 | -179.3 | -148.7 | 0 | 0 | 0 | 0 | 107.2 | M1 A5 | M1-V3 VanDerWaalsContact O-N 3.15Å; M1-V3 PolarHBondContact O-N 3.15Å; V3-A5 PolarHBondContact O-N 2.91Å |
| 4 | L | 46.8 | Very low | 46.8 | Very low | 161 Ų | 161 | 135.1 Ų | 135.1 | 84% | 0.843 | 83% | 0.825 | S | S | * | * | | | trans | -54.5 | 103 | 175.7 | -66.4 | 164.7 | 0 | 0 | 0 | 107.6 | E6 | L4-E6 PolarHBondContact O-N 2.87Š|
| 5 | A | 50.6 | Low | 47.3 | Very low | 89 Ų | 89 | 131.1 Ų | 131.1 | 74% | 0.736 | 81% | 0.811 | S | S | * | * | | | trans | -61 | 106.3 | 179.2 | 0 | 0 | 0 | 0 | 0 | 107.4 | V3 G7 | V3-A5 PolarHBondContact O-N 2.91Å; A5-G7 PolarHBondContact O-N 2.99Å |
| 6 | E | 46.8 | Very low | 47.5 | Very low | 192 Ų | 192 | 127.4 Ų | 127.4 | 90% | 0.897 | 79% | 0.792 | S | S | * | * | S | Bend | trans | -50.2 | 109.3 | 168.5 | -76.8 | 144.1 | 114.2 | 0 | 0 | 108.4 | L4 | L4-E6 PolarHBondContact O-N 2.87Š|
| 7 | G | 40.7 | Very low | 48.1 | Very low | 62 Ų | 62 | 126.8 Ų | 126.8 | 64% | 0.639 | 78% | 0.782 | S | S | * | * | S | Bend | trans | 89.7 | 83.8 | 175.2 | 0 | 0 | 0 | 0 | 0 | 112.6 | A5 | A5-G7 PolarHBondContact O-N 2.99Š|
| 8 | V | 53.1 | Low | 48.5 | Very low | 141 Ų | 141 | 128.9 Ų | 128.9 | 86% | 0.855 | 78% | 0.781 | S | S | * | * | S | Bend | | -175.6 | 131.8 | 104.7 | -86 | 0 | 0 | 0 | 0 | 109.5 | | |
| 9 | A | 47.1 | Very low | 48.8 | Very low | 89 Ų | 89 | 127.2 Ų | 127.2 | 74% | 0.736 | 77% | 0.767 | S | S | * | * | | | trans | 67.2 | 82.9 | 159.5 | 0 | 0 | 0 | 0 | 0 | 117.8 | S11 | A9-S11 VanDerWaalsContact C-N 3.3Å; A9-S11 PolarHBondContact O-N 2.71Å |
| 10 | L | 44.9 | Very low | 49.2 | Very low | 188 Ų | 188 | 125.1 Ų | 125.1 | 98% | 0.984 | 75% | 0.752 | S | S | * | * | | | trans | -63.6 | 100 | 132.2 | -58.7 | 179.4 | 0 | 0 | 0 | 106.8 | | |
| 11 | S | 47.9 | Very low | 49.6 | Very low | 107 Ų | 107 | 121 Ų | 121 | 75% | 0.748 | 73% | 0.732 | S | S | * | * | | | trans | -158.2 | 86.3 | 168.4 | -159.2 | 0 | 0 | 0 | 0 | 110.2 | A9 | A9-S11 VanDerWaalsContact C-N 3.3Å; A9-S11 PolarHBondContact O-N 2.71Å |
| 12 | S | 52.5 | Low | 50.8 | Low | 106 Ų | 106 | 113.9 Ų | 113.9 | 74% | 0.741 | 70% | 0.703 | S | S | * | * | S | Bend | trans | 160.8 | -30.4 | 140.3 | 178.2 | 0 | 0 | 0 | 0 | 113.6 | | |
| 13 | A | 51.6 | Low | 51.4 | Low | 98 Ų | 98 | 112.3 Ų | 112.3 | 81% | 0.81 | 69% | 0.686 | S | S | * | * | S | Bend | trans | -80.9 | -29.6 | -169.7 | 0 | 0 | 0 | 0 | 0 | 113.7 | | |
| 14 | E | 50.5 | Low | 52 | Low | 173 Ų | 173 | 112.8 Ų | 112.8 | 81% | 0.808 | 67% | 0.674 | S | S | * | * | | | trans | -120.8 | 19.9 | -171.2 | -56.9 | -100.3 | 100.7 | 0 | 0 | 111.6 | S16 | E14-S16 PolarHBondContact O-N 3.18Š|
| 15 | A | 54.4 | Low | 52.5 | Low | 75 Ų | 75 | 108.9 Ų | 108.9 | 62% | 0.62 | 66% | 0.66 | S | S | * | * | | | trans | -69.2 | 69.4 | 157.2 | 0 | 0 | 0 | 0 | 0 | 106.6 | D17 | A15-D17 PolarHBondContact O-N 2.92Š|
| 16 | S | 50.6 | Low | 52.8 | Low | 72 Ų | 72 | 110.1 Ų | 110.1 | 50% | 0.503 | 66% | 0.655 | S | S | . | * | | | trans | -43.4 | 136.6 | 164 | -70.2 | 0 | 0 | 0 | 0 | 106.8 | E14 E18 N19 | E14-S16 PolarHBondContact O-N 3.18Å; S16-E18 WeakPolarHBondContact O-CA 3.08Å; S16-E18 WeakPolarHBondContact O-CG 3.48Å; S16-E18 PolarHBondContact O-N 3.33Å; S16-N19 PolarHBondContact O-N 2.58Å |
| 17 | D | 56.7 | Low | 53.3 | Low | 118 Ų | 118 | 108.2 Ų | 108.2 | 63% | 0.631 | 65% | 0.646 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 21.8 | -32.9 | 141.6 | -150 | -19.4 | 0 | 0 | 0 | 120.5 | A15 N19 D20 A21 | A15-D17 PolarHBondContact O-N 2.92Å; D17-N19 PolarHBondContact O-N 3.28Å; D17-D20 WeakPolarHBondContact O-CA 3.02Å; D17-D20 WeakPolarHBondContact O-CB 3.35Å; D17-D20 PolarHBondContact O-N 3.29Å; D17-A21 PolarHBondContact O-N 3.49Å |
| 18 | E | 56.2 | Low | 54 | Low | 164 Ų | 164 | 111 Ų | 111 | 77% | 0.766 | 64% | 0.642 | S | S | * | * | H | α-helix | trans | -60.3 | -24.2 | 167.5 | 47.8 | 178.1 | 91 | 0 | 0 | 114.1 | S16 D20 A21 C22 | S16-E18 WeakPolarHBondContact O-CA 3.08Å; S16-E18 WeakPolarHBondContact O-CG 3.48Å; S16-E18 PolarHBondContact O-N 3.33Å; E18-D20 VanDerWaalsContact C-N 3.28Å; E18-A21 WeakPolarHBondContact O-CB 3.33Å; E18-A21 PolarHBondContact O-N 3.38Å; E18-C22 PolarHBondContact O-N 3.19Å |
| 19 | N | 54.7 | Low | 54 | Low | 96 Ų | 96 | 108.4 Ų | 108.4 | 51% | 0.513 | 63% | 0.63 | S | S | . | * | H | α-helix | trans | -68.1 | -31.3 | 167.5 | -168.5 | -94.1 | 0 | 0 | 0 | 112 | S16 D17 A21 C22 L23 | S16-N19 PolarHBondContact O-N 2.58Å; D17-N19 PolarHBondContact O-N 3.28Å; N19-A21 PolarHBondContact O-N 3.01Å; N19-C22 WeakPolarHBondContact O-CA 3.19Å; N19-C22 WeakPolarHBondContact O-CB 3.44Å; N19-C22 PolarHBondContact O-N 3.34Å; N19-L23 PolarHBondContact O-N 2.89Å; N19-L23 VanDerWaalsContact O-N 3.14Å |
| 20 | D | 55.3 | Low | 54.5 | Low | 85 Ų | 85 | 111.4 Ų | 111.4 | 46% | 0.455 | 63% | 0.634 | S | S | . | * | H | α-helix | trans | -63.3 | -30.8 | 172.7 | -125 | -19.2 | 0 | 0 | 0 | 110.4 | D17 E18 C22 R24 | D17-D20 WeakPolarHBondContact O-CA 3.02Å; D17-D20 WeakPolarHBondContact O-CB 3.35Å; D17-D20 PolarHBondContact O-N 3.29Å; E18-D20 VanDerWaalsContact C-N 3.28Å; D20-C22 VanDerWaalsContact C-N 3.31Å; D20-C22 PolarHBondContact O-N 3.49Å; D20-R24 PolarHBondContact O-N 2.73Å; D20-R24 WeakPolarHBondContact O-CG 3.27Å; D20-R24 VanDerWaalsContact O-CG 3.22Å; D20-R24 VanDerWaalsContact O-CB 3.27Å; D20-R24 WeakPolarHBondContact O-CB 3.22Å |
| 21 | A | 59.2 | Low | 55.1 | Low | 41 Ų | 41 | 108 Ų | 108 | 34% | 0.339 | 62% | 0.616 | S | S | . | * | H | α-helix | trans | -68 | -29.9 | 171.3 | 0 | 0 | 0 | 0 | 0 | 112.9 | D17 E18 N19 S25 | D17-A21 PolarHBondContact O-N 3.49Å; E18-A21 WeakPolarHBondContact O-CB 3.33Å; E18-A21 PolarHBondContact O-N 3.38Å; N19-A21 PolarHBondContact O-N 3.01Å; A21-S25 WeakPolarHBondContact O-CB 3.38Å; A21-S25 PolarHBondContact O-N 2.95Å; A21-S25 PolarHBondContact O-OG 2.86Å |
| 22 | C | 58.9 | Low | 55.6 | Low | 70 Ų | 70 | 109 Ų | 109 | 47% | 0.473 | 61% | 0.613 | S | S | . | * | H | α-helix | trans | -68 | -49.6 | 174.4 | -165.2 | 0 | 0 | 0 | 0 | 110.6 | E18 N19 D20 R24 S25 D26 | E18-C22 PolarHBondContact O-N 3.19Å; N19-C22 WeakPolarHBondContact O-CA 3.19Å; N19-C22 WeakPolarHBondContact O-CB 3.44Å; N19-C22 PolarHBondContact O-N 3.34Å; D20-C22 VanDerWaalsContact C-N 3.31Å; D20-C22 PolarHBondContact O-N 3.49Å; C22-R24 PolarHBondContact O-N 3.48Å; C22-S25 PolarHBondContact O-N 3.08Å; C22-S25 VanDerWaalsContact O-N 3.14Å; C22-D26 PolarHBondContact O-N 3.46Å |
| 23 | L | 56.3 | Low | 55.9 | Low | 100 Ų | 100 | 114.4 Ų | 114.4 | 52% | 0.524 | 62% | 0.616 | S | S | . | * | H | α-helix | trans | -64.9 | -40.1 | 177.6 | -64.7 | 179.4 | 0 | 0 | 0 | 112.1 | N19 S25 D26 E27 | N19-L23 PolarHBondContact O-N 2.89Å; N19-L23 VanDerWaalsContact O-N 3.14Å; L23-S25 VanDerWaalsContact C-N 3.27Å; L23-S25 PolarHBondContact O-N 3.4Å; L23-D26 PolarHBondContact O-N 3.05Å; L23-E27 WeakPolarHBondContact O-CB 3.01Å; L23-E27 PolarHBondContact O-N 3.14Å |
| 24 | R | 56.8 | Low | 56.1 | Low | 141 Ų | 141 | 112.5 Ų | 112.5 | 53% | 0.532 | 61% | 0.607 | S | S | . | * | H | α-helix | trans | -68 | -26.7 | 175.5 | -71.7 | -168.4 | -67.5 | 127.8 | -8.8 | 112.7 | D20 C22 Q28 | D20-R24 PolarHBondContact O-N 2.73Å; D20-R24 WeakPolarHBondContact O-CG 3.27Å; D20-R24 VanDerWaalsContact O-CG 3.22Å; D20-R24 VanDerWaalsContact O-CB 3.27Å; D20-R24 WeakPolarHBondContact O-CB 3.22Å; C22-R24 PolarHBondContact O-N 3.48Å; R24-Q28 PolarHBondContact O-N 3.38Å; R24-Q28 WeakPolarHBondContact O-CA 3.48Å; R24-Q28 WeakPolarHBondContact O-CG 3.47Å; R24-Q28 WeakPolarHBondContact O-CB 3.35Å; R24-Q28 HydrophobicContact CB-CG 4.42Å |
| 25 | S | 58 | Low | 56.4 | Low | 79 Ų | 79 | 110.8 Ų | 110.8 | 55% | 0.552 | 61% | 0.608 | S | S | * | * | H | α-helix | trans | -69.2 | -42.6 | 178.1 | -66.3 | 0 | 0 | 0 | 0 | 111.5 | A21 C22 L23 S29 | A21-S25 WeakPolarHBondContact O-CB 3.38Å; A21-S25 PolarHBondContact O-N 2.95Å; A21-S25 PolarHBondContact O-OG 2.86Å; C22-S25 PolarHBondContact O-N 3.08Å; C22-S25 VanDerWaalsContact O-N 3.14Å; L23-S25 VanDerWaalsContact C-N 3.27Å; L23-S25 PolarHBondContact O-N 3.4Å; S25-S29 WeakPolarHBondContact O-CB 2.97Å; S25-S29 PolarHBondContact O-N 3.14Å; S25-S29 VanDerWaalsContact O-N 3.08Å |
| 26 | D | 57.5 | Low | 56.5 | Low | 116 Ų | 116 | 115 Ų | 115 | 62% | 0.62 | 62% | 0.62 | S | S | * | * | H | α-helix | trans | -69.7 | -45.7 | 176 | -69.9 | -45.9 | 0 | 0 | 0 | 111.1 | C22 L23 Q28 S29 | C22-D26 PolarHBondContact O-N 3.46Å; L23-D26 PolarHBondContact O-N 3.05Å; D26-Q28 PolarHBondContact O-N 3.13Å; D26-S29 PolarHBondContact O-N 3.12Å |
| 27 | E | 56.9 | Low | 56.9 | Low | 152 Ų | 152 | 118.7 Ų | 118.7 | 71% | 0.71 | 64% | 0.635 | S | S | * | * | H | α-helix | trans | -72.8 | -27.5 | -177.9 | -140 | 108.3 | 150 | 0 | 0 | 113.5 | L23 | L23-E27 WeakPolarHBondContact O-CB 3.01Å; L23-E27 PolarHBondContact O-N 3.14Å |
| 28 | Q | 54.1 | Low | 57.1 | Low | 120 Ų | 120 | 117.7 Ų | 117.7 | 56% | 0.561 | 64% | 0.643 | S | S | * | * | H | α-helix | trans | -85.6 | -18.4 | 174.7 | -63.8 | -92.5 | -69.7 | 0 | 0 | 112.6 | R24 D26 D30 I31 | R24-Q28 PolarHBondContact O-N 3.38Å; R24-Q28 WeakPolarHBondContact O-CA 3.48Å; R24-Q28 WeakPolarHBondContact O-CG 3.47Å; R24-Q28 WeakPolarHBondContact O-CB 3.35Å; R24-Q28 HydrophobicContact CB-CG 4.42Å; D26-Q28 PolarHBondContact O-N 3.13Å; Q28-D30 PolarHBondContact O-N 3.35Å; Q28-I31 PolarHBondContact O-N 3.31Å; Q28-I31 VanDerWaalsContact O-N 3.12Å |
| 29 | S | 54.1 | Low | 57.3 | Low | 86 Ų | 86 | 115.4 Ų | 115.4 | 60% | 0.601 | 65% | 0.645 | S | S | * | * | H | α-helix | trans | -62.4 | -29.9 | 175.5 | -174.8 | 0 | 0 | 0 | 0 | 111.7 | S25 D26 I31 | S25-S29 WeakPolarHBondContact O-CB 2.97Å; S25-S29 PolarHBondContact O-N 3.14Å; S25-S29 VanDerWaalsContact O-N 3.08Å; D26-S29 PolarHBondContact O-N 3.12Å; S29-I31 PolarHBondContact O-N 3.32Å |
| 30 | D | 57.3 | Low | 57.5 | Low | 152 Ų | 152 | 117.4 Ų | 117.4 | 81% | 0.813 | 66% | 0.656 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -74.6 | -10.5 | 178.1 | -86.5 | -11.4 | 0 | 0 | 0 | 113.7 | Q28 | Q28-D30 PolarHBondContact O-N 3.35Š|
| 31 | I | 58 | Low | 57.1 | Low | 118 Ų | 118 | 123 Ų | 123 | 61% | 0.605 | 69% | 0.693 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -99.6 | -19.6 | -175.5 | -57.1 | 176.6 | 0 | 0 | 0 | 112 | Q28 S29 R33 | Q28-I31 PolarHBondContact O-N 3.31Å; Q28-I31 VanDerWaalsContact O-N 3.12Å; S29-I31 PolarHBondContact O-N 3.32Å; I31-R33 PolarHBondContact O-N 3.46Å; I31-R33 VanDerWaalsContact O-N 3.13Å |
| 32 | D | 57.6 | Low | 57 | Low | 128 Ų | 128 | 127.1 Ų | 127.1 | 68% | 0.684 | 71% | 0.711 | S | S | * | * | S | Bend | trans | -93.7 | 72.8 | -171 | -145 | 12.1 | 0 | 0 | 0 | 113.6 | | |
| 33 | R | 59.2 | Low | 56.9 | Low | 218 Ų | 218 | 130.1 Ų | 130.1 | 82% | 0.823 | 72% | 0.723 | S | S | * | * | | | trans | 121.7 | 87.8 | 169.8 | -73.8 | 179.5 | -167.6 | 80 | 0.2 | 110.9 | I31 | I31-R33 PolarHBondContact O-N 3.46Å; I31-R33 VanDerWaalsContact O-N 3.13Å |
| 34 | G | 55.6 | Low | 56.9 | Low | 59 Ų | 59 | 131.8 Ų | 131.8 | 61% | 0.608 | 73% | 0.734 | S | S | * | * | | | cis | 78 | 91.2 | 46.2 | 0 | 0 | 0 | 0 | 0 | 109.2 | N36 | G34-N36 PolarHBondContact O-N 3.05Š|
| 35 | T | 57.6 | Low | 56.9 | Low | 137 Ų | 137 | 131.2 Ų | 131.2 | 84% | 0.84 | 75% | 0.746 | S | S | * | * | | | trans | -51 | 96.1 | 179.3 | 50.6 | 0 | 0 | 0 | 0 | 113 | | |
| 36 | N | 55.9 | Low | 56.8 | Low | 162 Ų | 162 | 134.5 Ų | 134.5 | 87% | 0.866 | 76% | 0.758 | S | S | * | * | | | trans | -146.6 | 61.2 | 171.5 | -79.4 | -30.2 | 0 | 0 | 0 | 110.7 | G34 | G34-N36 PolarHBondContact O-N 3.05Š|
| 37 | D | 58.2 | Low | 56.8 | Low | 151 Ų | 151 | 135.7 Ų | 135.7 | 81% | 0.807 | 77% | 0.767 | S | S | * | * | | | trans | -155.3 | 60.6 | 153.7 | -163.1 | 25.2 | 0 | 0 | 0 | 111.5 | | |
| 38 | A | 60.8 | Low | 56.8 | Low | 97 Ų | 97 | 134.6 Ų | 134.6 | 80% | 0.802 | 77% | 0.771 | S | S | * | * | S | Bend | trans | -131.8 | 24.4 | 166.2 | 0 | 0 | 0 | 0 | 0 | 111.3 | | |
| 39 | S | 61.4 | Low | 57 | Low | 116 Ų | 116 | 135.7 Ų | 135.7 | 81% | 0.811 | 79% | 0.788 | S | S | * | * | | | trans | -148.1 | 57.1 | -178.5 | -58.8 | 0 | 0 | 0 | 0 | 111 | | |
| 40 | D | 58 | Low | 57.3 | Low | 138 Ų | 138 | 139.8 Ų | 139.8 | 74% | 0.738 | 80% | 0.803 | S | S | * | * | | | trans | -125.1 | 93.1 | 152.4 | -141.8 | -41.6 | 0 | 0 | 0 | 109 | | |
| 41 | T | 47.6 | Very low | 57.2 | Low | 202 Ų | 202 | 138.7 Ų | 138.7 | 100% | 1.239 | 80% | 0.802 | S | S | * | * | | | trans | 48.9 | 0 | 140.4 | -37.6 | 0 | 0 | 0 | 0 | 119.8 | | |