| 1 | L | 48.5 | Very low | 54.9 | Low | 218 Ų | 218 | 154 Ų | 154 | 100% | 1.141 | 80% | 0.802 | S | S | * | * | | | | 0 | 110.8 | 0 | -83.6 | 142.2 | 0 | 0 | 0 | 108.3 | | |
| 2 | L | 54.8 | Low | 54.5 | Low | 177 Ų | 177 | 150.3 Ų | 150.3 | 93% | 0.927 | 78% | 0.784 | S | S | * | * | | | trans | 41.5 | 119.8 | 155.2 | -68.9 | 148.3 | 0 | 0 | 0 | 119.7 | | |
| 3 | G | 55.8 | Low | 54.3 | Low | 70 Ų | 70 | 149.5 Ų | 149.5 | 72% | 0.722 | 78% | 0.78 | S | S | * | * | | | trans | 137.6 | 48.4 | 144.1 | 0 | 0 | 0 | 0 | 0 | 117.6 | L5 | G3-L5 PolarHBondContact O-N 3.39Š|
| 4 | R | 58.8 | Low | 54.2 | Low | 245 Ų | 245 | 156.4 Ų | 156.4 | 93% | 0.925 | 79% | 0.791 | S | S | * | * | | | trans | -65.2 | 74.7 | 153.6 | -68.7 | 173.2 | 89.5 | -165.5 | 8.4 | 107.9 | R6 | R4-R6 PolarHBondContact O-N 2.91Š|
| 5 | L | 58.1 | Low | 54.1 | Low | 169 Ų | 169 | 150.3 Ų | 150.3 | 89% | 0.885 | 78% | 0.783 | S | S | * | * | | | trans | -80.8 | 85.3 | 169.6 | -153.6 | 80.5 | 0 | 0 | 0 | 106.8 | G3 Q7 | G3-L5 PolarHBondContact O-N 3.39Å; L5-Q7 PolarHBondContact O-N 2.96Å |
| 6 | R | 61.3 | Low | 54.3 | Low | 204 Ų | 204 | 145.4 Ų | 145.4 | 77% | 0.77 | 78% | 0.78 | S | S | * | * | | | trans | -37.3 | 111.8 | 172.2 | -64.4 | 161.1 | 64.4 | -131.4 | 0 | 108.4 | R4 G8 | R4-R6 PolarHBondContact O-N 2.91Å; R6-G8 PolarHBondContact O-N 3.46Å |
| 7 | Q | 55.6 | Low | 54.3 | Low | 192 Ų | 192 | 140.5 Ų | 140.5 | 90% | 0.897 | 77% | 0.771 | S | S | * | * | S | Bend | trans | -68.7 | 44.1 | 159.2 | -163.7 | 178.1 | -8.3 | 0 | 0 | 109.5 | L5 | L5-Q7 PolarHBondContact O-N 2.96Š|
| 8 | G | 52.7 | Low | 54.1 | Low | 36 Ų | 36 | 138.3 Ų | 138.3 | 37% | 0.371 | 77% | 0.767 | S | S | . | * | | | trans | -121.7 | 49 | -177.6 | 0 | 0 | 0 | 0 | 0 | 109.1 | R6 | R6-G8 PolarHBondContact O-N 3.46Š|
| 9 | N | 54.5 | Low | 54.3 | Low | 118 Ų | 118 | 137 Ų | 137 | 63% | 0.631 | 77% | 0.768 | S | S | * | * | S | Bend | trans | -152.9 | 6 | 160.4 | -154.3 | 48.5 | 0 | 0 | 0 | 116.1 | N12 | N9-N12 PolarHBondContact OD1-ND2 2.75Š|
| 10 | C | 53.4 | Low | 54.2 | Low | 111 Ų | 111 | 138.2 Ų | 138.2 | 75% | 0.75 | 77% | 0.767 | S | S | * | * | S | Bend | trans | -106 | -0 | 168.5 | -68.6 | 0 | 0 | 0 | 0 | 113.3 | | |
| 11 | L | 50.8 | Low | 54.3 | Low | 154 Ų | 154 | 136.3 Ų | 136.3 | 81% | 0.806 | 76% | 0.761 | S | S | * | * | S | Bend | trans | -97.8 | 15.7 | 164.5 | -66.1 | 177.2 | 0 | 0 | 0 | 112.4 | L13 | L11-L13 PolarHBondContact O-N 3Š|
| 12 | N | 49.9 | Very low | 54.6 | Low | 109 Ų | 109 | 136 Ų | 136 | 58% | 0.583 | 75% | 0.745 | S | S | * | * | | | trans | -90 | 28.2 | 161.4 | -69.1 | -40.3 | 0 | 0 | 0 | 111.4 | N9 R14 | N9-N12 PolarHBondContact OD1-ND2 2.75Å; N12-R14 PolarHBondContact O-N 3.01Å; N12-R14 VanDerWaalsContact O-N 3.15Å |
| 13 | L | 51.6 | Low | 54.6 | Low | 141 Ų | 141 | 134.7 Ų | 134.7 | 74% | 0.738 | 74% | 0.738 | S | S | * | * | | | trans | -72.4 | 19.3 | 155.8 | -71.5 | 171.4 | 0 | 0 | 0 | 112 | L11 G15 G16 | L11-L13 PolarHBondContact O-N 3Å; L13-G15 PolarHBondContact O-N 2.8Å; L13-G16 PolarHBondContact O-N 2.91Å |
| 14 | R | 52.5 | Low | 54.5 | Low | 246 Ų | 246 | 138.9 Ų | 138.9 | 93% | 0.928 | 74% | 0.739 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -70.7 | 41.1 | 146.7 | -159.5 | 168.4 | -174 | -146.9 | -1.2 | 111.4 | N12 | N12-R14 PolarHBondContact O-N 3.01Å; N12-R14 VanDerWaalsContact O-N 3.15Å |
| 15 | G | 52.8 | Low | 54.1 | Low | 65 Ų | 65 | 135.6 Ų | 135.6 | 67% | 0.67 | 73% | 0.733 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -128.5 | 7.6 | 158.8 | 0 | 0 | 0 | 0 | 0 | 110.7 | L13 G17 | L13-G15 PolarHBondContact O-N 2.8Å; G15-G17 PolarHBondContact O-N 3.36Å |
| 16 | G | 57.3 | Low | 53.8 | Low | 72 Ų | 72 | 131.3 Ų | 131.3 | 74% | 0.742 | 72% | 0.717 | S | S | * | * | | | trans | -88.1 | 29.4 | 170.4 | 0 | 0 | 0 | 0 | 0 | 112.5 | L13 | L13-G16 PolarHBondContact O-N 2.91Š|
| 17 | G | 55.5 | Low | 53.1 | Low | 61 Ų | 61 | 127.5 Ų | 127.5 | 63% | 0.629 | 72% | 0.716 | S | S | * | * | S | Bend | trans | -123.5 | 94.7 | 177.2 | 0 | 0 | 0 | 0 | 0 | 108.3 | G15 | G15-G17 PolarHBondContact O-N 3.36Š|
| 18 | C | 50.9 | Low | 53.2 | Low | 101 Ų | 101 | 125.5 Ų | 125.5 | 68% | 0.682 | 71% | 0.711 | S | S | * | * | | | trans | 53.8 | 108.1 | 176 | -76.2 | 0 | 0 | 0 | 0 | 115 | E20 | C18-E20 PolarHBondContact O-N 3.09Å; C18-E20 VanDerWaalsContact O-N 3.08Å |
| 19 | S | 57.4 | Low | 53.3 | Low | 114 Ų | 114 | 129.2 Ų | 129.2 | 80% | 0.797 | 73% | 0.726 | S | S | * | * | | | trans | -34.3 | 120.3 | 140.5 | -53.2 | 0 | 0 | 0 | 0 | 107.5 | | |
| 20 | E | 52.9 | Low | 53.8 | Low | 160 Ų | 160 | 130.8 Ų | 130.8 | 75% | 0.748 | 74% | 0.74 | S | S | * | * | | | trans | -43.5 | 133.8 | 175.8 | -63 | 111 | 104.7 | 0 | 0 | 107.2 | C18 R22 | C18-E20 PolarHBondContact O-N 3.09Å; C18-E20 VanDerWaalsContact O-N 3.08Å; E20-R22 PolarHBondContact O-N 3.08Å |
| 21 | P | 54.8 | Low | 53.8 | Low | 99 Ų | 99 | 127.9 Ų | 127.9 | 64% | 0.643 | 73% | 0.729 | S | S | * | * | | | trans | -55.7 | 107.5 | 167.6 | 22.8 | -28.1 | 0 | 0 | 0 | 103.7 | L23 | P21-L23 PolarHBondContact O-N 2.88Š|
| 22 | R | 55.3 | Low | 53.7 | Low | 212 Ų | 212 | 126.2 Ų | 126.2 | 80% | 0.8 | 73% | 0.727 | S | S | * | * | | | trans | -55.6 | 102.3 | 170.3 | -81.5 | 178.2 | 156.6 | -156.3 | -5 | 102.3 | E20 H24 | E20-R22 PolarHBondContact O-N 3.08Å; R22-H24 HydrophobicContact CB-CB 4.16Å; R22-H24 PolarHBondContact O-N 3.15Å |
| 23 | L | 55 | Low | 54.1 | Low | 150 Ų | 150 | 125.7 Ų | 125.7 | 79% | 0.785 | 74% | 0.738 | S | S | * | * | | | trans | -68.3 | 41 | 172 | -66.6 | 172.7 | 0 | 0 | 0 | 109.1 | P21 H25 | P21-L23 PolarHBondContact O-N 2.88Å; L23-H25 VanDerWaalsContact C-N 3.3Å |
| 24 | H | 53.6 | Low | 54.3 | Low | 158 Ų | 158 | 126.6 Ų | 126.6 | 73% | 0.731 | 74% | 0.738 | S | S | * | * | | | trans | -88.2 | -2 | -179.5 | -93.8 | -86.4 | 0 | 0 | 0 | 111.5 | R22 | R22-H24 HydrophobicContact CB-CB 4.16Å; R22-H24 PolarHBondContact O-N 3.15Å |
| 25 | H | 49.5 | Very low | 54.5 | Low | 175 Ų | 175 | 118.4 Ų | 118.4 | 81% | 0.81 | 72% | 0.723 | S | S | * | * | S | Bend | trans | -134.9 | 32.4 | -176 | -139.8 | -70.8 | 0 | 0 | 0 | 115.1 | L23 | L23-H25 VanDerWaalsContact C-N 3.3Š|
| 26 | C | 51.6 | Low | 54.7 | Low | 80 Ų | 80 | 122.5 Ų | 122.5 | 54% | 0.541 | 73% | 0.73 | S | S | . | * | | | trans | -113.3 | 79 | 158.2 | -68.2 | 0 | 0 | 0 | 0 | 108.7 | L28 | C26-L28 PolarHBondContact O-N 2.91Š|
| 27 | T | 48.1 | Very low | 54.8 | Low | 123 Ų | 123 | 123.6 Ų | 123.6 | 76% | 0.755 | 72% | 0.718 | S | S | * | * | | | trans | -64.3 | 98 | 145.9 | -56 | 0 | 0 | 0 | 0 | 105.2 | V29 | T27-V29 PolarHBondContact O-N 2.68Å; T27-V29 HydrophobicContact CG2-CG2 3.9Å |
| 28 | L | 56.3 | Low | 54.7 | Low | 150 Ų | 150 | 126.7 Ų | 126.7 | 79% | 0.785 | 72% | 0.72 | S | S | * | * | | | trans | -63.6 | 85.2 | 165.7 | -81.1 | 160.6 | 0 | 0 | 0 | 106.7 | C26 V30 | C26-L28 PolarHBondContact O-N 2.91Å; L28-V30 PolarHBondContact O-N 2.73Å |
| 29 | V | 55.8 | Low | 55 | Low | 114 Ų | 114 | 129.9 Ų | 129.9 | 69% | 0.691 | 72% | 0.722 | S | S | * | * | | | trans | -66.3 | 116.7 | 166.4 | 172.8 | 0 | 0 | 0 | 0 | 105.3 | T27 G31 | T27-V29 PolarHBondContact O-N 2.68Å; T27-V29 HydrophobicContact CG2-CG2 3.9Å; V29-G31 PolarHBondContact O-N 3.32Å |
| 30 | V | 64.1 | Low | 54.9 | Low | 151 Ų | 151 | 130 Ų | 130 | 92% | 0.915 | 71% | 0.714 | S | S | * | * | | | trans | -63.2 | 105.6 | 178.7 | 98.6 | 0 | 0 | 0 | 0 | 108.3 | L28 | L28-V30 PolarHBondContact O-N 2.73Š|
| 31 | G | 53.8 | Low | 55.1 | Low | 51 Ų | 51 | 130.1 Ų | 130.1 | 53% | 0.526 | 72% | 0.718 | S | S | . | * | | | trans | 156.5 | 168.6 | 176.9 | 0 | 0 | 0 | 0 | 0 | 113.4 | V29 | V29-G31 PolarHBondContact O-N 3.32Š|
| 32 | P | 49.4 | Very low | 55.3 | Low | 118 Ų | 118 | 131.7 Ų | 131.7 | 77% | 0.766 | 72% | 0.72 | S | S | * | * | | | | -68 | 175 | -82.1 | 36.7 | -31 | 0 | 0 | 0 | 112.8 | E34 | P32-E34 PolarHBondContact O-N 2.85Š|
| 33 | A | 58.2 | Low | 55.6 | Low | 98 Ų | 98 | 132.1 Ų | 132.1 | 81% | 0.81 | 72% | 0.721 | S | S | * | * | S | Bend | trans | -62.2 | 8 | -167.9 | 0 | 0 | 0 | 0 | 0 | 117.7 | | |
| 34 | E | 55.4 | Low | 55.4 | Low | 161 Ų | 161 | 131.7 Ų | 131.7 | 75% | 0.752 | 72% | 0.72 | S | S | * | * | | | trans | -137.2 | 52.3 | -171 | -54.3 | -64.7 | 151.1 | 0 | 0 | 110.2 | P32 D36 | P32-E34 PolarHBondContact O-N 2.85Å; E34-D36 PolarHBondContact O-N 2.7Å |
| 35 | A | 57.5 | Low | 55.5 | Low | 73 Ų | 73 | 131.9 Ų | 131.9 | 60% | 0.603 | 73% | 0.726 | S | S | * | * | | | trans | -85.6 | 85.7 | 163.2 | 0 | 0 | 0 | 0 | 0 | 107.7 | I37 | A35-I37 HydrophobicContact CB-CG1 4.32Å; A35-I37 PolarHBondContact O-N 2.81Å |
| 36 | D | 57.3 | Low | 55.7 | Low | 151 Ų | 151 | 134.4 Ų | 134.4 | 81% | 0.807 | 75% | 0.746 | S | S | * | * | | | trans | -64.8 | 86.8 | 159.1 | -85.4 | -34.5 | 0 | 0 | 0 | 107 | E34 D38 | E34-D36 PolarHBondContact O-N 2.7Å; D36-D38 PolarHBondContact O-N 2.96Å |
| 37 | I | 59.5 | Low | 55.9 | Low | 96 Ų | 96 | 137.2 Ų | 137.2 | 49% | 0.492 | 76% | 0.756 | S | S | . | * | | | trans | -70.2 | 90.3 | 169.2 | -56.7 | 176.4 | 0 | 0 | 0 | 105.1 | A35 F39 | A35-I37 HydrophobicContact CB-CG1 4.32Å; A35-I37 PolarHBondContact O-N 2.81Å; I37-F39 HydrophobicContact CB-CE2 4.18Å; I37-F39 PolarHBondContact O-N 3.24Å; I37-F39 WeakPolarHBondContact O-CD2 3.37Å; I37-F39 HydrophobicContact CG2-CZ 4.35Å; I37-F39 HydrophobicContact CG2-CE2 3.63Å; I37-F39 HydrophobicContact CG2-CD2 3.77Å; I37-F39 HydrophobicContact CB-CD2 4.27Å; I37-F39 VanDerWaalsContact C-N 3.34Å |
| 38 | D | 52.4 | Low | 56.3 | Low | 125 Ų | 125 | 137.9 Ų | 137.9 | 67% | 0.668 | 76% | 0.756 | S | S | * | * | | | trans | -64.6 | 98.7 | 174.6 | -129.5 | -26.6 | 0 | 0 | 0 | 107.7 | D36 D40 | D36-D38 PolarHBondContact O-N 2.96Å; D38-D40 PolarHBondContact O-N 2.79Å; D38-D40 VanDerWaalsContact O-N 3.09Å |
| 39 | F | 56.2 | Low | 56.3 | Low | 168 Ų | 168 | 137.2 Ų | 137.2 | 74% | 0.737 | 75% | 0.754 | S | S | * | * | | | trans | -72.5 | 8.1 | 179.7 | -96.5 | -88.5 | 0 | 0 | 0 | 112.4 | I37 I41 | I37-F39 HydrophobicContact CB-CE2 4.18Å; I37-F39 PolarHBondContact O-N 3.24Å; I37-F39 WeakPolarHBondContact O-CD2 3.37Å; I37-F39 HydrophobicContact CG2-CZ 4.35Å; I37-F39 HydrophobicContact CG2-CE2 3.63Å; I37-F39 HydrophobicContact CG2-CD2 3.77Å; I37-F39 HydrophobicContact CB-CD2 4.27Å; I37-F39 VanDerWaalsContact C-N 3.34Å; F39-I41 PolarHBondContact O-N 3.02Å |
| 40 | D | 55.8 | Low | 56.3 | Low | 118 Ų | 118 | 138.6 Ų | 138.6 | 63% | 0.631 | 76% | 0.758 | S | S | * | * | | | trans | -94.4 | 31.8 | -167.1 | -80.4 | -18.5 | 0 | 0 | 0 | 115.3 | D38 I42 | D38-D40 PolarHBondContact O-N 2.79Å; D38-D40 VanDerWaalsContact O-N 3.09Å; D40-I42 VanDerWaalsContact C-N 3.29Å |
| 41 | I | 58 | Low | 55.9 | Low | 161 Ų | 161 | 137.8 Ų | 137.8 | 83% | 0.826 | 75% | 0.748 | S | S | * | * | S | Bend | trans | -89.2 | 12.3 | 169.5 | -51.2 | 178.7 | 0 | 0 | 0 | 112.4 | F39 | F39-I41 PolarHBondContact O-N 3.02Š|
| 42 | I | 57.8 | Low | 56 | Low | 133 Ų | 133 | 143.6 Ų | 143.6 | 68% | 0.682 | 76% | 0.763 | S | S | * | * | S | Bend | trans | -140.2 | 70.7 | 170.8 | -42.6 | 176.8 | 0 | 0 | 0 | 111.2 | D40 | D40-I42 VanDerWaalsContact C-N 3.29Š|
| 43 | R | 63.1 | Low | 56.5 | Low | 221 Ų | 221 | 145.4 Ų | 145.4 | 83% | 0.834 | 76% | 0.763 | S | S | * | * | | | trans | -147.9 | 98.9 | 145.8 | -94.6 | -160.7 | -166.4 | 85.5 | 2.5 | 110.6 | | |
| 44 | N | 50.5 | Low | 56.3 | Low | 141 Ų | 141 | 149.1 Ų | 149.1 | 75% | 0.754 | 76% | 0.759 | S | S | * | * | | | trans | -160.2 | 87.2 | 137.5 | -163 | -24.8 | 0 | 0 | 0 | 109.8 | | |
| 45 | D | 55.6 | Low | 56.4 | Low | 161 Ų | 161 | 148.1 Ų | 148.1 | 86% | 0.861 | 76% | 0.76 | S | S | * | * | | | trans | -135.6 | 117 | 158.8 | -70.5 | -62.5 | 0 | 0 | 0 | 107.5 | | |
| 46 | N | 53.2 | Low | 56.3 | Low | 229 Ų | 229 | 154.9 Ų | 154.9 | 100% | 1.225 | 77% | 0.774 | S | S | * | * | | | trans | -62.8 | 0 | 178.3 | 179.2 | 11.5 | 0 | 0 | 0 | 112.3 | | |