| 1 | M | 31.9 | Very low | 26.8 | Very low | 253 Ų | 253 | 148.5 Ų | 148.5 | 100% | 1.246 | 84% | 0.839 | S | S | * | * | | | | 0 | 112.7 | 0 | -63 | -175.5 | -104 | 0 | 0 | 105.9 | | |
| 2 | A | 29.3 | Very low | 27.1 | Very low | 97 Ų | 97 | 146.9 Ų | 146.9 | 80% | 0.802 | 83% | 0.825 | S | S | * | * | | | cis | -133.8 | 134.4 | 12.6 | 0 | 0 | 0 | 0 | 0 | 109.2 | | |
| 3 | A | 26.1 | Very low | 27.3 | Very low | 95 Ų | 95 | 148.9 Ų | 148.9 | 79% | 0.785 | 81% | 0.812 | S | S | * | * | | | trans | -114.7 | 58.9 | 179.7 | 0 | 0 | 0 | 0 | 0 | 108.1 | | |
| 4 | D | 25.2 | Very low | 27.5 | Very low | 148 Ų | 148 | 147.9 Ų | 147.9 | 79% | 0.791 | 80% | 0.804 | S | S | * | * | | | trans | -149.3 | 41.2 | -166.2 | -84.4 | -43.7 | 0 | 0 | 0 | 114.6 | | |
| 5 | E | 26.3 | Very low | 27.8 | Very low | 199 Ų | 199 | 152.7 Ų | 152.7 | 93% | 0.93 | 81% | 0.806 | S | S | * | * | | | trans | -121.9 | 56.4 | 165.2 | -74.8 | -171.6 | 163.2 | 0 | 0 | 111.1 | | |
| 6 | I | 25.6 | Very low | 28 | Very low | 171 Ų | 171 | 155.4 Ų | 155.4 | 88% | 0.877 | 80% | 0.801 | S | S | * | * | | | trans | -101.7 | 81.3 | 160.5 | -55.1 | 173.8 | 0 | 0 | 0 | 106.8 | | |
| 7 | A | 24.7 | Very low | 28.3 | Very low | 87 Ų | 87 | 151.8 Ų | 151.8 | 72% | 0.719 | 78% | 0.783 | S | S | * | * | | | trans | -168.5 | 109.2 | 163.8 | 0 | 0 | 0 | 0 | 0 | 109.6 | | |
| 8 | M | 24.9 | Very low | 28.6 | Very low | 181 Ų | 181 | 150.6 Ų | 150.6 | 89% | 0.892 | 78% | 0.778 | S | S | * | * | | | trans | 149.2 | 70.6 | 149.3 | -69 | -119 | 178.4 | 0 | 0 | 107.7 | E10 | M8-E10 VanDerWaalsContact C-N 3.26Å; M8-E10 PolarHBondContact O-N 2.98Å |
| 9 | A | 26.2 | Very low | 28.7 | Very low | 98 Ų | 98 | 147.8 Ų | 147.8 | 81% | 0.81 | 76% | 0.761 | S | S | * | * | | | trans | -66.7 | 94.5 | 159.3 | 0 | 0 | 0 | 0 | 0 | 106.9 | K11 | A9-K11 PolarHBondContact O-N 3.24Š|
| 10 | E | 27.4 | Very low | 29 | Very low | 170 Ų | 170 | 146.9 Ų | 146.9 | 79% | 0.794 | 77% | 0.765 | S | S | * | * | | | trans | -55.1 | 113.8 | 171.7 | -78 | -174.4 | 143.4 | 0 | 0 | 108.7 | M8 I12 | M8-E10 VanDerWaalsContact C-N 3.26Å; M8-E10 PolarHBondContact O-N 2.98Å; E10-I12 PolarHBondContact O-N 3.1Å; E10-I12 VanDerWaalsContact O-N 3.11Å |
| 11 | K | 27.9 | Very low | 28.9 | Very low | 134 Ų | 134 | 144 Ų | 144 | 58% | 0.583 | 76% | 0.757 | S | S | * | * | | | trans | -73 | 102.4 | 176 | -69.2 | -170.5 | 177.6 | -159.6 | 0 | 108.2 | A9 W13 E70 | A9-K11 PolarHBondContact O-N 3.24Å; K11-W13 PolarHBondContact O-N 3.24Å; K11-E70 IonicContact NZ-OE1 3.97Å; K11-E70 PolarHBondContact NZ-OE1 3.2Å |
| 12 | I | 29.6 | Very low | 28.6 | Very low | 130 Ų | 130 | 135 Ų | 135 | 67% | 0.667 | 72% | 0.718 | S | S | * | * | | | trans | -83.4 | 115.1 | 174.1 | -59 | 174 | 0 | 0 | 0 | 108.4 | E10 L14 | E10-I12 PolarHBondContact O-N 3.1Å; E10-I12 VanDerWaalsContact O-N 3.11Å; I12-L14 HydrophobicContact CG2-CD2 4.25Å; I12-L14 HydrophobicContact CG2-CG 4.32Å |
| 13 | W | 30.1 | Very low | 28.6 | Very low | 173 Ų | 173 | 139.8 Ų | 139.8 | 66% | 0.655 | 72% | 0.716 | S | S | * | * | | | trans | -89.4 | 114.8 | 171.9 | -65.4 | 85.1 | 0 | 0 | 0 | 109.7 | K11 L28 | K11-W13 PolarHBondContact O-N 3.24Å; W13-L28 HydrophobicContact CB-CD1 4.5Å |
| 14 | L | 30.7 | Very low | 28.7 | Very low | 134 Ų | 134 | 140 Ų | 140 | 70% | 0.702 | 71% | 0.707 | S | S | * | * | | | trans | -96.6 | 105.2 | 172.1 | -67.2 | 173.7 | 0 | 0 | 0 | 109.3 | I12 | I12-L14 HydrophobicContact CG2-CD2 4.25Å; I12-L14 HydrophobicContact CG2-CG 4.32Å |
| 15 | R | 30.6 | Very low | 29 | Very low | 220 Ų | 220 | 136.4 Ų | 136.4 | 83% | 0.83 | 69% | 0.692 | S | S | * | * | | | trans | -95 | 118 | 170.8 | -156.8 | 175.5 | -171.3 | 179.5 | 3.3 | 109.5 | I17 | R15-I17 PolarHBondContact O-N 3.31Š|
| 16 | R | 32.2 | Very low | 29.2 | Very low | 196 Ų | 196 | 129.5 Ų | 129.5 | 74% | 0.74 | 67% | 0.669 | S | S | * | * | | | trans | -75 | 108.4 | 170 | -175.9 | 177 | 167.5 | 171.2 | -0.5 | 108.5 | D18 | R16-D18 IonicContact CZ-OD1 3.32Å; R16-D18 IonicContact NE-OD1 3.36Å; R16-D18 PolarHBondContact NE-OD1 2.93Å; R16-D18 IonicContact NE-OD2 3.5Å; R16-D18 IonicContact NH2-OD1 2.88Å; R16-D18 PolarHBondContact NH2-OD1 3.5Å; R16-D18 PolarHBondContact O-N 3.13Å |
| 17 | I | 32.2 | Very low | 29.3 | Very low | 94 Ų | 94 | 126.5 Ų | 126.5 | 48% | 0.482 | 66% | 0.658 | S | S | . | * | | | trans | -88.6 | 102.8 | 171.9 | -59 | 175.4 | 0 | 0 | 0 | 106.7 | R15 H19 | R15-I17 PolarHBondContact O-N 3.31Å; I17-H19 HydrophobicContact CG2-CB 3.91Å; I17-H19 PolarHBondContact O-N 3.32Å |
| 18 | D | 34.8 | Very low | 29.5 | Very low | 130 Ų | 130 | 126.8 Ų | 126.8 | 70% | 0.695 | 65% | 0.648 | S | S | * | * | | | trans | -76.5 | 71.1 | 172.4 | -75.9 | -35.5 | 0 | 0 | 0 | 109.3 | R16 | R16-D18 IonicContact CZ-OD1 3.32Å; R16-D18 IonicContact NE-OD1 3.36Å; R16-D18 PolarHBondContact NE-OD1 2.93Å; R16-D18 IonicContact NE-OD2 3.5Å; R16-D18 IonicContact NH2-OD1 2.88Å; R16-D18 PolarHBondContact NH2-OD1 3.5Å; R16-D18 PolarHBondContact O-N 3.13Å |
| 19 | H | 30 | Very low | 29.6 | Very low | 98 Ų | 98 | 128.1 Ų | 128.1 | 45% | 0.454 | 64% | 0.643 | S | S | . | * | | | trans | -124.6 | 122.9 | 170.9 | -154.7 | -93.4 | 0 | 0 | 0 | 110.3 | I17 S21 | I17-H19 HydrophobicContact CG2-CB 3.91Å; I17-H19 PolarHBondContact O-N 3.32Å; H19-S21 PolarHBondContact CE1-OG 3.21Å; H19-S21 PolarHBondContact ND1-OG 2.88Å; H19-S21 PolarHBondContact O-N 3.24Å |
| 20 | P | 34.1 | Very low | 29.7 | Very low | 129 Ų | 129 | 128.4 Ų | 128.4 | 84% | 0.838 | 64% | 0.639 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -67.3 | -5.6 | -173.1 | 24.1 | -32 | 0 | 0 | 0 | 114.9 | | |
| 21 | S | 27.6 | Very low | 29.7 | Very low | 87 Ų | 87 | 125.2 Ų | 125.2 | 61% | 0.608 | 63% | 0.631 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -131.7 | 5.6 | -173.5 | 50.3 | 0 | 0 | 0 | 0 | 115.5 | H19 | H19-S21 PolarHBondContact CE1-OG 3.21Å; H19-S21 PolarHBondContact ND1-OG 2.88Å; H19-S21 PolarHBondContact O-N 3.24Å |
| 22 | C | 26.2 | Very low | 29.7 | Very low | 64 Ų | 64 | 123 Ų | 123 | 43% | 0.432 | 65% | 0.647 | S | S | . | * | | | trans | -144 | 105.6 | -179.2 | -58.1 | 0 | 0 | 0 | 0 | 111.4 | | |
| 23 | W | 28.4 | Very low | 29.6 | Very low | 198 Ų | 198 | 124.5 Ų | 124.5 | 75% | 0.75 | 65% | 0.648 | S | S | * | * | | | trans | -101.6 | 102.7 | 164.5 | -66.1 | 74.2 | 0 | 0 | 0 | 107 | I125 | W23-I125 HydrophobicContact CE3-CD1 3.93Å; W23-I125 HydrophobicContact CH2-CD1 4.2Å; W23-I125 HydrophobicContact CZ3-CD1 3.32Å |
| 24 | T | 29.3 | Very low | 29.5 | Very low | 99 Ų | 99 | 124.5 Ų | 124.5 | 61% | 0.607 | 66% | 0.661 | S | S | * | * | | | trans | -127.8 | 118.4 | 171 | -35.1 | 0 | 0 | 0 | 0 | 108 | A26 | T24-A26 PolarHBondContact O-N 2.94Å; T24-A26 VanDerWaalsContact O-N 3.11Å |
| 25 | P | 30.7 | Very low | 29.4 | Very low | 72 Ų | 72 | 125.3 Ų | 125.3 | 47% | 0.468 | 66% | 0.661 | S | S | . | * | | | trans | -68.1 | 108.3 | 173 | 26.6 | -30.8 | 0 | 0 | 0 | 108.8 | V27 L127 | P25-V27 PolarHBondContact O-N 3.01Å; P25-L127 HydrophobicContact CB-CB 4.18Å; P25-L127 HydrophobicContact CB-CD1 3.64Å; P25-L127 HydrophobicContact CB-CG 4.47Å; P25-L127 HydrophobicContact CG-CB 4.12Å; P25-L127 HydrophobicContact CG-CD1 3.68Å; P25-L127 HydrophobicContact CG-CG 4.3Å |
| 26 | A | 30 | Very low | 29.4 | Very low | 55 Ų | 55 | 120.9 Ų | 120.9 | 46% | 0.455 | 66% | 0.659 | S | S | . | * | | | trans | -77.6 | 97.5 | 165.4 | 0 | 0 | 0 | 0 | 0 | 108 | T24 L28 | T24-A26 PolarHBondContact O-N 2.94Å; T24-A26 VanDerWaalsContact O-N 3.11Å; A26-L28 VanDerWaalsContact C-N 3.3Å; A26-L28 PolarHBondContact O-N 3.05Å; A26-L28 VanDerWaalsContact O-N 3.09Å |
| 27 | V | 28.8 | Very low | 29.3 | Very low | 107 Ų | 107 | 115.6 Ų | 115.6 | 65% | 0.648 | 65% | 0.652 | S | S | * | * | | | trans | -74.5 | 92.3 | 163.1 | -179.2 | 0 | 0 | 0 | 0 | 106.3 | P25 R29 | P25-V27 PolarHBondContact O-N 3.01Å; V27-R29 HydrophobicContact CG1-CG 4.2Å; V27-R29 PolarHBondContact O-N 3.02Å |
| 28 | L | 27.8 | Very low | 28.9 | Very low | 94 Ų | 94 | 117.9 Ų | 117.9 | 49% | 0.492 | 67% | 0.665 | S | S | . | * | | | trans | -69 | 89.5 | 166.2 | -76.1 | 163.3 | 0 | 0 | 0 | 107.3 | W13 A26 S30 | W13-L28 HydrophobicContact CB-CD1 4.5Å; A26-L28 VanDerWaalsContact C-N 3.3Å; A26-L28 PolarHBondContact O-N 3.05Å; A26-L28 VanDerWaalsContact O-N 3.09Å; L28-S30 PolarHBondContact O-N 3.27Å |
| 29 | R | 27.6 | Very low | 28.5 | Very low | 209 Ų | 209 | 117.8 Ų | 117.8 | 79% | 0.789 | 67% | 0.673 | S | S | * | * | | | trans | -61.9 | 118 | 163.9 | -80 | -174.4 | 174.7 | -171.3 | -1.1 | 106.8 | V27 T31 | V27-R29 HydrophobicContact CG1-CG 4.2Å; V27-R29 PolarHBondContact O-N 3.02Å; R29-T31 PolarHBondContact O-N 2.91Å |
| 30 | S | 26.9 | Very low | 28.2 | Very low | 104 Ų | 104 | 118.4 Ų | 118.4 | 73% | 0.727 | 68% | 0.684 | S | S | * | * | | | trans | -73.1 | 65.2 | 171.6 | 66.8 | 0 | 0 | 0 | 0 | 110.3 | L28 | L28-S30 PolarHBondContact O-N 3.27Š|
| 31 | T | 27.7 | Very low | 27.7 | Very low | 102 Ų | 102 | 117.3 Ų | 117.3 | 63% | 0.626 | 68% | 0.675 | S | S | * | * | | | trans | -78.6 | 115.8 | 151.2 | 48.7 | 0 | 0 | 0 | 0 | 104.5 | R29 K33 | R29-T31 PolarHBondContact O-N 2.91Å; T31-K33 PolarHBondContact O-N 3.38Å |
| 32 | G | 28.1 | Very low | 27.5 | Very low | 89 Ų | 89 | 122.3 Ų | 122.3 | 92% | 0.918 | 69% | 0.685 | S | S | * | * | S | Bend | trans | -62.2 | 59.4 | -172.4 | 0 | 0 | 0 | 0 | 0 | 115.7 | | |
| 33 | K | 27.7 | Very low | 27.3 | Very low | 160 Ų | 160 | 127.7 Ų | 127.7 | 70% | 0.696 | 70% | 0.704 | S | S | * | * | S | Bend | trans | -140.2 | 120.9 | 172.4 | -71.8 | -173.8 | 176.7 | 179.6 | 0 | 106.4 | T31 E35 | T31-K33 PolarHBondContact O-N 3.38Å; K33-E35 PolarHBondContact O-N 3.06Å |
| 34 | D | 27.7 | Very low | 27 | Very low | 173 Ų | 173 | 124.7 Ų | 124.7 | 93% | 0.925 | 71% | 0.708 | S | S | * | * | | | trans | -60.9 | 83.4 | 169.4 | -70.4 | -50.5 | 0 | 0 | 0 | 109.4 | | |
| 35 | E | 29.6 | Very low | 26.8 | Very low | 152 Ų | 152 | 129.3 Ų | 129.3 | 71% | 0.71 | 72% | 0.716 | S | S | * | * | | | trans | -105 | 85.3 | 163.8 | -70.8 | -176.9 | -173.6 | 0 | 0 | 105.8 | K33 S37 | K33-E35 PolarHBondContact O-N 3.06Å; E35-S37 PolarHBondContact O-N 2.95Å |
| 36 | T | 29.7 | Very low | 26.4 | Very low | 127 Ų | 127 | 136.7 Ų | 136.7 | 78% | 0.779 | 73% | 0.734 | S | S | * | * | | | trans | -43.9 | 106.2 | 158 | 30.2 | 0 | 0 | 0 | 0 | 107.5 | D38 | T36-D38 PolarHBondContact O-N 2.78Š|
| 37 | S | 29.7 | Very low | 26.1 | Very low | 85 Ų | 85 | 139.9 Ų | 139.9 | 59% | 0.594 | 75% | 0.753 | S | S | * | * | | | trans | -59.8 | 110.4 | 169.1 | 42.5 | 0 | 0 | 0 | 0 | 107.2 | E35 C39 | E35-S37 PolarHBondContact O-N 2.95Å; S37-C39 VanDerWaalsContact C-N 3.25Å; S37-C39 PolarHBondContact O-N 2.97Å |
| 38 | D | 25.3 | Very low | 26 | Very low | 142 Ų | 142 | 138.2 Ų | 138.2 | 76% | 0.759 | 76% | 0.758 | S | S | * | * | | | trans | -53.4 | 88.2 | 171.6 | -83.2 | -41.8 | 0 | 0 | 0 | 109.9 | T36 V40 | T36-D38 PolarHBondContact O-N 2.78Å; D38-V40 HydrophobicContact CB-CG2 3.84Å; D38-V40 PolarHBondContact O-N 3.4Å |
| 39 | C | 25.8 | Very low | 25.9 | Very low | 127 Ų | 127 | 139.7 Ų | 139.7 | 86% | 0.858 | 77% | 0.773 | S | S | * | * | | | trans | -69.8 | 82.7 | 145.6 | -75.1 | 0 | 0 | 0 | 0 | 106.4 | S37 T41 | S37-C39 VanDerWaalsContact C-N 3.25Å; S37-C39 PolarHBondContact O-N 2.97Å; C39-T41 PolarHBondContact O-N 3.33Å |
| 40 | V | 23.6 | Very low | 25.9 | Very low | 112 Ų | 112 | 135.1 Ų | 135.1 | 68% | 0.679 | 77% | 0.77 | S | S | * | * | | | trans | -51.3 | 109.1 | 175.1 | 177.1 | 0 | 0 | 0 | 0 | 109.9 | D38 | D38-V40 HydrophobicContact CB-CG2 3.84Å; D38-V40 PolarHBondContact O-N 3.4Å |
| 41 | T | 23.1 | Very low | 26.2 | Very low | 106 Ų | 106 | 138.3 Ų | 138.3 | 65% | 0.65 | 77% | 0.773 | S | S | * | * | | | trans | 17.1 | 129.8 | 144.9 | 59 | 0 | 0 | 0 | 0 | 120.4 | C39 | C39-T41 PolarHBondContact O-N 3.33Š|
| 42 | K | 23.2 | Very low | 26.2 | Very low | 191 Ų | 191 | 139.8 Ų | 139.8 | 83% | 0.83 | 78% | 0.782 | S | S | * | * | | | | 139 | 96.3 | 122.5 | -77.7 | 179.7 | -177.7 | 173 | 0 | 110.4 | | |
| 43 | Q | 23.3 | Very low | 26.3 | Very low | 177 Ų | 177 | 144.6 Ų | 144.6 | 83% | 0.827 | 78% | 0.778 | S | S | * | * | | | trans | -167.5 | 93.9 | 140.1 | -106.4 | 168.6 | 23.1 | 0 | 0 | 111 | Y45 | Q43-Y45 HydrophobicContact CB-CD2 4.45Å; Q43-Y45 HydrophobicContact CG-CD2 4.13Å; Q43-Y45 HydrophobicContact CG-CE2 4.27Å; Q43-Y45 PolarHBondContact O-N 2.81Å |
| 44 | T | 21.9 | Very low | 26.3 | Very low | 135 Ų | 135 | 144.9 Ų | 144.9 | 83% | 0.828 | 79% | 0.787 | S | S | * | * | | | trans | -64.7 | 103.5 | 158.5 | 37.2 | 0 | 0 | 0 | 0 | 110 | | |
| 45 | Y | 24.8 | Very low | 26.4 | Very low | 197 Ų | 197 | 140.9 Ų | 140.9 | 77% | 0.773 | 77% | 0.772 | S | S | * | * | | | trans | -141.7 | 92.9 | 164.4 | -83.9 | -79.8 | 0 | 0 | 0 | 113 | Q43 | Q43-Y45 HydrophobicContact CB-CD2 4.45Å; Q43-Y45 HydrophobicContact CG-CD2 4.13Å; Q43-Y45 HydrophobicContact CG-CE2 4.27Å; Q43-Y45 PolarHBondContact O-N 2.81Å |
| 46 | R | 22.3 | Very low | 26.4 | Very low | 227 Ų | 227 | 145.7 Ų | 145.7 | 86% | 0.857 | 78% | 0.784 | S | S | * | * | | | trans | 30.6 | 115 | 137.9 | -63.6 | -175.4 | 177.1 | -162.1 | -1.4 | 120.5 | | |
| 47 | S | 24.5 | Very low | 26.3 | Very low | 122 Ų | 122 | 148.9 Ų | 148.9 | 85% | 0.853 | 79% | 0.787 | S | S | * | * | | | trans | 8 | 121.8 | 132.2 | 56.1 | 0 | 0 | 0 | 0 | 119.5 | | |
| 48 | G | 24.7 | Very low | 26.1 | Very low | 72 Ų | 72 | 148.6 Ų | 148.6 | 74% | 0.742 | 79% | 0.79 | S | S | * | * | | | trans | 175 | 158.6 | 153.3 | 0 | 0 | 0 | 0 | 0 | 113.6 | | |
| 49 | P | 27.7 | Very low | 26 | Very low | 125 Ų | 125 | 148.1 Ų | 148.1 | 81% | 0.812 | 79% | 0.792 | S | S | * | * | | | | -112.5 | 165.7 | -53.8 | 27.5 | -11.4 | 0 | 0 | 0 | 111.6 | | |
| 50 | P | 26.2 | Very low | 25.9 | Very low | 112 Ų | 112 | 152.6 Ų | 152.6 | 73% | 0.727 | 79% | 0.791 | S | S | * | * | | | trans | -85.6 | 138.8 | -169.4 | 33.9 | -31.9 | 0 | 0 | 0 | 113.2 | | |
| 51 | H | 34 | Very low | 26.1 | Very low | 172 Ų | 172 | 157.8 Ų | 157.8 | 80% | 0.796 | 80% | 0.799 | S | S | * | * | | | trans | 60.6 | 153.9 | 161.8 | -69.1 | -71.7 | 0 | 0 | 0 | 116 | | |
| 52 | T | 27.2 | Very low | 26.1 | Very low | 132 Ų | 132 | 156.6 Ų | 156.6 | 81% | 0.81 | 81% | 0.807 | S | S | * | * | | | | -147.6 | 138.3 | 84.9 | 48.4 | 0 | 0 | 0 | 0 | 112.4 | N54 | T52-N54 PolarHBondContact O-N 2.89Š|
| 53 | K | 29.4 | Very low | 26.1 | Very low | 190 Ų | 190 | 159 Ų | 159 | 83% | 0.826 | 81% | 0.811 | S | S | * | * | S | Bend | trans | -54 | 99.8 | 166.3 | -64.6 | 170.9 | 178 | 176.5 | 0 | 109 | | |
| 54 | N | 28.2 | Very low | 26.1 | Very low | 166 Ų | 166 | 156.6 Ų | 156.6 | 89% | 0.888 | 81% | 0.809 | S | S | * | * | | | trans | 177 | 35.1 | 158 | -91.5 | -13.8 | 0 | 0 | 0 | 115.5 | T52 | T52-N54 PolarHBondContact O-N 2.89Š|
| 55 | S | 30.1 | Very low | 26.1 | Very low | 89 Ų | 89 | 157 Ų | 157 | 62% | 0.622 | 81% | 0.806 | S | S | * | * | | | trans | -113.4 | 77.6 | 171.8 | 178.3 | 0 | 0 | 0 | 0 | 111.1 | K57 | S55-K57 PolarHBondContact O-N 2.99Š|
| 56 | R | 30.4 | Very low | 26 | Very low | 254 Ų | 254 | 152 Ų | 152 | 96% | 0.958 | 81% | 0.805 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -77.3 | 18 | 169.2 | -81.9 | -175.2 | 178.8 | 169.2 | 0.1 | 113.1 | | |
| 57 | K | 27.5 | Very low | 26 | Very low | 193 Ų | 193 | 145.6 Ų | 145.6 | 84% | 0.839 | 79% | 0.794 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -136.5 | 14.8 | -176 | -70.8 | -170.4 | 177.2 | -178.9 | 0 | 115.2 | S55 T59 | S55-K57 PolarHBondContact O-N 2.99Å; K57-T59 VanDerWaalsContact C-N 3.35Å; K57-T59 PolarHBondContact O-N 2.79Å |
| 58 | A | 25.4 | Very low | 26.1 | Very low | 80 Ų | 80 | 147.8 Ų | 147.8 | 66% | 0.661 | 80% | 0.797 | S | S | * | * | | | trans | -88 | 78.2 | 167.2 | 0 | 0 | 0 | 0 | 0 | 110.2 | R60 | A58-R60 PolarHBondContact O-N 3.09Å; A58-R60 VanDerWaalsContact O-N 3.1Å |
| 59 | T | 23.5 | Very low | 26.2 | Very low | 131 Ų | 131 | 150.7 Ų | 150.7 | 80% | 0.804 | 79% | 0.79 | S | S | * | * | | | trans | -51.3 | 108.9 | 155.8 | -17.8 | 0 | 0 | 0 | 0 | 107 | K57 | K57-T59 VanDerWaalsContact C-N 3.35Å; K57-T59 PolarHBondContact O-N 2.79Å |
| 60 | R | 23.5 | Very low | 26.1 | Very low | 222 Ų | 222 | 152.6 Ų | 152.6 | 84% | 0.838 | 79% | 0.788 | S | S | * | * | | | trans | 159.2 | 123.5 | 144.7 | -94.6 | 170.2 | 178.3 | 178.5 | 0.5 | 114.2 | A58 | A58-R60 PolarHBondContact O-N 3.09Å; A58-R60 VanDerWaalsContact O-N 3.1Å |
| 61 | W | 26.5 | Very low | 26.3 | Very low | 221 Ų | 221 | 150.4 Ų | 150.4 | 84% | 0.837 | 78% | 0.78 | S | S | * | * | | | trans | 96.5 | 84 | 156 | -54.8 | 29.4 | 0 | 0 | 0 | 113.2 | R63 | W61-R63 PolarHBondContact O-N 3.11Š|
| 62 | G | 23.5 | Very low | 26 | Very low | 80 Ų | 80 | 145.8 Ų | 145.8 | 83% | 0.825 | 76% | 0.764 | S | S | * | * | | | trans | -60.3 | 116.8 | 167.1 | 0 | 0 | 0 | 0 | 0 | 110.1 | | |
| 63 | R | 23.9 | Very low | 26.1 | Very low | 243 Ų | 243 | 142 Ų | 142 | 92% | 0.917 | 74% | 0.74 | S | S | * | * | | | trans | -57.2 | 124.2 | 156 | -75.8 | 173 | 163.6 | 179.7 | -6.1 | 108.8 | W61 | W61-R63 PolarHBondContact O-N 3.11Š|
| 64 | T | 22.7 | Very low | 26.1 | Very low | 125 Ų | 125 | 139.1 Ų | 139.1 | 77% | 0.767 | 73% | 0.733 | S | S | * | * | | | trans | -142.3 | 107.5 | 145.5 | 27.6 | 0 | 0 | 0 | 0 | 107.8 | | |
| 65 | N | 22.9 | Very low | 26.2 | Very low | 143 Ų | 143 | 134.5 Ų | 134.5 | 77% | 0.765 | 71% | 0.709 | S | S | * | * | | | trans | 45 | 111.7 | 138.7 | -57.6 | -11 | 0 | 0 | 0 | 118.3 | | |
| 66 | A | 22.4 | Very low | 26.4 | Very low | 92 Ų | 92 | 134.4 Ų | 134.4 | 76% | 0.76 | 70% | 0.7 | S | S | * | * | | | | 38.4 | 108 | 124.1 | 0 | 0 | 0 | 0 | 0 | 117 | | |
| 67 | C | 22.9 | Very low | 26.4 | Very low | 93 Ų | 93 | 124.2 Ų | 124.2 | 63% | 0.628 | 67% | 0.67 | S | S | * | * | | | trans | -142.6 | 76.7 | 153.2 | -72.5 | 0 | 0 | 0 | 0 | 108 | H69 | C67-H69 HydrophobicContact CB-CB 4.3Å; C67-H69 WeakPolarHBondContact CB-CD2 3.2Å; C67-H69 PolarHBondContact O-N 3.22Å; C67-H69 PolarHBondContact SG-CD2 3.34Å; C67-H69 PolarHBondContact SG-NE2 3.3Å |
| 68 | D | 25.3 | Very low | 26.4 | Very low | 169 Ų | 169 | 121 Ų | 121 | 90% | 0.904 | 66% | 0.659 | S | S | * | * | | | trans | -65.3 | 79.7 | 151.7 | -74.9 | -37 | 0 | 0 | 0 | 106.4 | | |
| 69 | H | 26.2 | Very low | 26.6 | Very low | 133 Ų | 133 | 121.5 Ų | 121.5 | 62% | 0.616 | 66% | 0.655 | S | S | * | * | | | trans | -125.3 | 127 | -176.1 | -63.6 | -17.4 | 0 | 0 | 0 | 109.3 | C67 A71 | C67-H69 HydrophobicContact CB-CB 4.3Å; C67-H69 WeakPolarHBondContact CB-CD2 3.2Å; C67-H69 PolarHBondContact O-N 3.22Å; C67-H69 PolarHBondContact SG-CD2 3.34Å; C67-H69 PolarHBondContact SG-NE2 3.3Å; H69-A71 PolarHBondContact O-N 3.49Å |
| 70 | E | 26.7 | Very low | 27 | Very low | 164 Ų | 164 | 119.3 Ų | 119.3 | 77% | 0.766 | 64% | 0.638 | S | S | * | * | | | trans | -53.5 | 109.2 | 163.9 | -127.1 | 173.9 | 178.6 | 0 | 0 | 107.1 | K11 | K11-E70 IonicContact NZ-OE1 3.97Å; K11-E70 PolarHBondContact NZ-OE1 3.2Å |
| 71 | A | 29.5 | Very low | 27.3 | Very low | 66 Ų | 66 | 116.9 Ų | 116.9 | 55% | 0.545 | 64% | 0.636 | S | S | . | * | | | trans | -107.8 | 111.1 | 172.8 | 0 | 0 | 0 | 0 | 0 | 107.2 | H69 D75 | H69-A71 PolarHBondContact O-N 3.49Å; A71-D75 HydrophobicContact CB-CB 4.17Å |
| 72 | T | 27.7 | Very low | 27.5 | Very low | 75 Ų | 75 | 117.2 Ų | 117.2 | 46% | 0.46 | 64% | 0.637 | S | S | . | * | | | trans | -69.7 | 159.8 | 167.9 | 64.9 | 0 | 0 | 0 | 0 | 109.5 | L74 D75 I76 | T72-L74 PolarHBondContact O-N 3.36Å; T72-D75 WeakPolarHBondContact CB-OD2 2.89Å; T72-D75 PolarHBondContact N-OD2 3.31Å; T72-D75 WeakPolarHBondContact O-CA 3.18Å; T72-D75 WeakPolarHBondContact O-CB 3.21Å; T72-D75 PolarHBondContact O-N 3.43Å; T72-D75 VanDerWaalsContact OG1-CG 3.24Å; T72-D75 PolarHBondContact OG1-N 2.68Å; T72-D75 PolarHBondContact OG1-OD2 3.44Å; T72-I76 PolarHBondContact O-N 2.82Å |
| 73 | V | 30.4 | Very low | 27.9 | Very low | 53 Ų | 53 | 121.5 Ų | 121.5 | 32% | 0.321 | 63% | 0.633 | S | S | . | * | H | α-helix | trans | -57.7 | -25.7 | 177.3 | 179.1 | 0 | 0 | 0 | 0 | 112 | I76 A77 Y92 M97 | V73-I76 PolarHBondContact O-N 2.95Å; V73-A77 PolarHBondContact O-N 3.06Å; V73-Y92 HydrophobicContact CG1-CE2 3.84Å; V73-Y92 WeakPolarHBondContact CG1-OH 3.3Å; V73-M97 HydrophobicContact CG1-CE 3.56Å; V73-M97 HydrophobicContact CG1-SD 4.28Å |
| 74 | L | 29.3 | Very low | 28.3 | Very low | 130 Ų | 130 | 120.2 Ų | 120.2 | 68% | 0.681 | 63% | 0.634 | S | S | * | * | H | α-helix | trans | -67 | -36.2 | 171 | -81.6 | 150.1 | 0 | 0 | 0 | 112.9 | T72 I76 A77 Q78 | T72-L74 PolarHBondContact O-N 3.36Å; L74-I76 VanDerWaalsContact C-N 3.27Å; L74-I76 PolarHBondContact O-N 3.14Å; L74-A77 PolarHBondContact O-N 2.75Å; L74-A77 VanDerWaalsContact O-N 3.14Å; L74-Q78 PolarHBondContact O-N 3.48Å |
| 75 | D | 31.1 | Very low | 28.6 | Very low | 69 Ų | 69 | 118.3 Ų | 118.3 | 37% | 0.369 | 64% | 0.639 | S | S | . | * | H | α-helix | trans | -70.3 | -25.4 | 177.3 | -59.3 | -44.6 | 0 | 0 | 0 | 112.3 | A71 T72 P79 | A71-D75 HydrophobicContact CB-CB 4.17Å; T72-D75 WeakPolarHBondContact CB-OD2 2.89Å; T72-D75 PolarHBondContact N-OD2 3.31Å; T72-D75 WeakPolarHBondContact O-CA 3.18Å; T72-D75 WeakPolarHBondContact O-CB 3.21Å; T72-D75 PolarHBondContact O-N 3.43Å; T72-D75 VanDerWaalsContact OG1-CG 3.24Å; T72-D75 PolarHBondContact OG1-N 2.68Å; T72-D75 PolarHBondContact OG1-OD2 3.44Å; D75-P79 WeakPolarHBondContact O-CD 3.44Å; D75-P79 VanDerWaalsContact O-CG 3.3Å; D75-P79 WeakPolarHBondContact O-CG 3.43Å |
| 76 | I | 32.6 | Very low | 28.9 | Very low | 86 Ų | 86 | 115 Ų | 115 | 44% | 0.441 | 63% | 0.627 | S | S | . | * | H | α-helix | trans | -78.4 | -32.2 | 171.9 | -56.7 | 174.7 | 0 | 0 | 0 | 110.5 | T72 V73 L74 L80 | T72-I76 PolarHBondContact O-N 2.82Å; V73-I76 PolarHBondContact O-N 2.95Å; L74-I76 VanDerWaalsContact C-N 3.27Å; L74-I76 PolarHBondContact O-N 3.14Å; I76-L80 WeakPolarHBondContact O-CD1 3.44Å |
| 77 | A | 30.4 | Very low | 29.4 | Very low | 40 Ų | 40 | 114 Ų | 114 | 33% | 0.331 | 62% | 0.615 | S | S | . | * | H | α-helix | trans | -78.4 | -33.6 | -179.3 | 0 | 0 | 0 | 0 | 0 | 113.8 | V73 L74 L80 Q81 | V73-A77 PolarHBondContact O-N 3.06Å; L74-A77 PolarHBondContact O-N 2.75Å; L74-A77 VanDerWaalsContact O-N 3.14Å; A77-L80 WeakPolarHBondContact O-CB 3.32Å; A77-L80 PolarHBondContact O-N 3.46Å; A77-Q81 PolarHBondContact O-N 3.22Å |
| 78 | Q | 29.2 | Very low | 29.9 | Very low | 127 Ų | 127 | 118.1 Ų | 118.1 | 59% | 0.593 | 62% | 0.622 | S | S | * | * | H | α-helix | trans | -62.8 | -42.6 | -178.7 | -89.4 | -169.7 | -3.4 | 0 | 0 | 115.1 | L74 L80 Q81 | L74-Q78 PolarHBondContact O-N 3.48Å; Q78-L80 PolarHBondContact O-N 3.5Å; Q78-Q81 PolarHBondContact O-N 3.19Å |
| 79 | P | 29.5 | Very low | 30.6 | Very low | 89 Ų | 89 | 111.2 Ų | 111.2 | 58% | 0.578 | 59% | 0.588 | S | S | * | * | H | α-helix | trans | -62.3 | -26.9 | 175.2 | -22.2 | 30.8 | 0 | 0 | 0 | 112.8 | D75 | D75-P79 WeakPolarHBondContact O-CD 3.44Å; D75-P79 VanDerWaalsContact O-CG 3.3Å; D75-P79 WeakPolarHBondContact O-CG 3.43Å |
| 80 | L | 30.1 | Very low | 31.3 | Very low | 86 Ų | 86 | 106.6 Ų | 106.6 | 45% | 0.45 | 57% | 0.573 | S | S | . | * | H | α-helix | trans | -77 | -26.6 | -177.9 | -67.6 | 160.8 | 0 | 0 | 0 | 112.4 | I76 A77 Q78 R82 A89 | I76-L80 WeakPolarHBondContact O-CD1 3.44Å; A77-L80 WeakPolarHBondContact O-CB 3.32Å; A77-L80 PolarHBondContact O-N 3.46Å; Q78-L80 PolarHBondContact O-N 3.5Å; L80-R82 VanDerWaalsContact C-N 3.35Å; L80-R82 PolarHBondContact O-N 3.25Å; L80-A89 HydrophobicContact CB-CB 4.2Å; L80-A89 HydrophobicContact CD1-CB 3.71Å; L80-A89 HydrophobicContact CD2-CB 3.96Å; L80-A89 HydrophobicContact CG-CB 4.16Å |
| 81 | Q | 30.3 | Very low | 31.8 | Very low | 170 Ų | 170 | 100.6 Ų | 100.6 | 79% | 0.794 | 55% | 0.549 | S | S | * | . | H | α-helix | trans | -75.7 | -17.9 | 177.1 | -78.1 | -171.2 | -20.1 | 0 | 0 | 114.2 | A77 Q78 K83 | A77-Q81 PolarHBondContact O-N 3.22Å; Q78-Q81 PolarHBondContact O-N 3.19Å; Q81-K83 VanDerWaalsContact C-N 3.32Å; Q81-K83 PolarHBondContact O-N 3.31Å |
| 82 | R | 30.7 | Very low | 32.5 | Very low | 229 Ų | 229 | 103.8 Ų | 103.8 | 86% | 0.864 | 55% | 0.548 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -80.2 | -7.5 | -176.3 | -72.3 | -169.8 | 173.4 | -165.1 | -0.3 | 114.6 | L80 | L80-R82 VanDerWaalsContact C-N 3.35Å; L80-R82 PolarHBondContact O-N 3.25Å |
| 83 | K | 32.9 | Very low | 33.1 | Very low | 170 Ų | 170 | 104 Ų | 104 | 74% | 0.739 | 55% | 0.545 | S | S | * | . | S | Bend | trans | -93.6 | 103.7 | 170.3 | -81.2 | -173.6 | 176.6 | 178.1 | 0 | 110.1 | Q81 G85 | Q81-K83 VanDerWaalsContact C-N 3.32Å; Q81-K83 PolarHBondContact O-N 3.31Å; K83-G85 PolarHBondContact O-N 3.41Å; K83-G85 VanDerWaalsContact O-N 3.1Å |
| 84 | K | 30.8 | Very low | 33.4 | Very low | 215 Ų | 215 | 109 Ų | 109 | 94% | 0.935 | 57% | 0.57 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -30.8 | 113.3 | 166.7 | -83 | 179.2 | 170.8 | 178.7 | 0 | 111.3 | | |
| 85 | G | 29.5 | Very low | 34 | Very low | 85 Ų | 85 | 106.2 Ų | 106.2 | 88% | 0.876 | 57% | 0.573 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 93 | 15.4 | 150.9 | 0 | 0 | 0 | 0 | 0 | 119.1 | K83 | K83-G85 PolarHBondContact O-N 3.41Å; K83-G85 VanDerWaalsContact O-N 3.1Å |
| 86 | S | 29.8 | Very low | 34.3 | Very low | 73 Ų | 73 | 110.1 Ų | 110.1 | 51% | 0.51 | 59% | 0.587 | S | S | . | * | | | trans | -147.3 | 117.2 | 172.6 | 68.2 | 0 | 0 | 0 | 0 | 115.9 | | |
| 87 | S | 31.6 | Very low | 34.8 | Very low | 72 Ų | 72 | 108.1 Ų | 108.1 | 50% | 0.503 | 58% | 0.576 | S | S | . | * | | | trans | 63.1 | 116.3 | 144.3 | 51.6 | 0 | 0 | 0 | 0 | 117.3 | A89 | S87-A89 VanDerWaalsContact C-N 3.31Å; S87-A89 PolarHBondContact O-N 3.1Å |
| 88 | K | 33.4 | Very low | 35.2 | Very low | 180 Ų | 180 | 110.1 Ų | 110.1 | 78% | 0.783 | 58% | 0.578 | S | S | * | * | | | trans | -31.6 | 94.8 | 150.7 | -65.9 | 177.3 | 176.6 | -177.8 | 0 | 109.6 | A90 S100 | K88-A90 VanDerWaalsContact C-N 3.34Å; K88-S100 WeakPolarHBondContact O-CB 3.5Å |
| 89 | A | 40.3 | Very low | 35.7 | Very low | 24 Ų | 24 | 106.9 Ų | 106.9 | 20% | 0.198 | 57% | 0.565 | C | S | . | * | S | Bend | trans | -84 | -20.6 | -174 | 0 | 0 | 0 | 0 | 0 | 111.3 | L80 S87 L99 S100 | L80-A89 HydrophobicContact CB-CB 4.2Å; L80-A89 HydrophobicContact CD1-CB 3.71Å; L80-A89 HydrophobicContact CD2-CB 3.96Å; L80-A89 HydrophobicContact CG-CB 4.16Å; S87-A89 VanDerWaalsContact C-N 3.31Å; S87-A89 PolarHBondContact O-N 3.1Å; A89-L99 VanDerWaalsContact O-CA 3.25Å; A89-L99 WeakPolarHBondContact O-CA 3.38Å; A89-L99 WeakPolarHBondContact O-CD2 3.33Å; A89-S100 PolarHBondContact O-N 3.2Å; A89-S100 VanDerWaalsContact O-N 3.15Å |
| 90 | A | 40.6 | Very low | 35.8 | Very low | 36 Ų | 36 | 106 Ų | 106 | 30% | 0.298 | 56% | 0.561 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -140 | 141.3 | 170.6 | 0 | 0 | 0 | 0 | 0 | 109.4 | K88 M97 H98 L99 | K88-A90 VanDerWaalsContact C-N 3.34Å; A90-M97 HydrophobicContact CB-CE 3.75Å; A90-H98 CarbonylContact C-O 3.43Å; A90-H98 VanDerWaalsContact CA-O 3.22Å; A90-H98 WeakPolarHBondContact CA-O 3.41Å; A90-L99 HydrophobicContact CB-CD2 3.65Å |
| 91 | S | 38.9 | Very low | 36.2 | Very low | 37 Ų | 37 | 108.3 Ų | 108.3 | 26% | 0.259 | 57% | 0.567 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -143.5 | 141.4 | 169.7 | 56.1 | 0 | 0 | 0 | 0 | 109.2 | H98 | S91-H98 PolarHBondContact N-O 3.19Å; S91-H98 WeakPolarHBondContact O-CA 3.22Å; S91-H98 WeakPolarHBondContact O-CB 3.46Å; S91-H98 PolarHBondContact O-N 2.64Å |
| 92 | Y | 43 | Very low | 36.2 | Very low | 134 Ų | 134 | 109.1 Ų | 109.1 | 53% | 0.525 | 57% | 0.568 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -85.9 | 128.2 | 168.8 | -80.4 | -94.1 | 0 | 0 | 0 | 109.7 | V73 K96 M97 | V73-Y92 HydrophobicContact CG1-CE2 3.84Å; V73-Y92 WeakPolarHBondContact CG1-OH 3.3Å; Y92-K96 CarbonylContact C-O 3.56Å; Y92-K96 VanDerWaalsContact CA-O 3.28Å; Y92-K96 WeakPolarHBondContact CA-O 3.25Å; Y92-M97 HydrophobicContact CD1-CB 4.44Å; Y92-M97 HydrophobicContact CE1-CB 3.98Å; Y92-M97 HydrophobicContact CE2-CG 4.38Å |
| 93 | I | 39.5 | Very low | 36.3 | Very low | 79 Ų | 79 | 106.1 Ų | 106.1 | 41% | 0.405 | 56% | 0.557 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -129.5 | 120.1 | 173.9 | -50.5 | 178.7 | 0 | 0 | 0 | 106.1 | G95 K96 H98 | I93-G95 VanDerWaalsContact C-N 3.35Å; I93-G95 PolarHBondContact O-N 2.86Å; I93-K96 PolarHBondContact N-O 3.39Å; I93-K96 WeakPolarHBondContact O-CB 3.15Å; I93-K96 PolarHBondContact O-N 3.29Å; I93-H98 HydrophobicContact CD1-CB 4.23Å; I93-H98 HydrophobicContact CG1-CB 4.45Å |
| 94 | N | 38.6 | Very low | 36 | Very low | 157 Ų | 157 | 107.5 Ų | 107.5 | 84% | 0.84 | 56% | 0.563 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 53.6 | 44.3 | 179.8 | -57 | -19.3 | 0 | 0 | 0 | 114.2 | K96 | N94-K96 PolarHBondContact O-N 3.5Š|
| 95 | G | 40 | Very low | 35.9 | Very low | 72 Ų | 72 | 108.1 Ų | 108.1 | 74% | 0.742 | 56% | 0.56 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 74.1 | -2.5 | -178.1 | 0 | 0 | 0 | 0 | 0 | 114.8 | I93 | I93-G95 VanDerWaalsContact C-N 3.35Å; I93-G95 PolarHBondContact O-N 2.86Å |
| 96 | K | 39.1 | Very low | 35.7 | Very low | 151 Ų | 151 | 110.5 Ų | 110.5 | 66% | 0.657 | 55% | 0.548 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -102.7 | 140.4 | 179.1 | -61 | -176.6 | 178.7 | -175.6 | 0 | 110.9 | Y92 I93 N94 H98 | Y92-K96 CarbonylContact C-O 3.56Å; Y92-K96 VanDerWaalsContact CA-O 3.28Å; Y92-K96 WeakPolarHBondContact CA-O 3.25Å; I93-K96 PolarHBondContact N-O 3.39Å; I93-K96 WeakPolarHBondContact O-CB 3.15Å; I93-K96 PolarHBondContact O-N 3.29Å; N94-K96 PolarHBondContact O-N 3.5Å; K96-H98 PolarHBondContact O-N 2.92Å |
| 97 | M | 42.7 | Very low | 35.6 | Very low | 45 Ų | 45 | 112.9 Ų | 112.9 | 22% | 0.222 | 57% | 0.565 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -80.6 | 116.3 | 175.3 | -169.7 | -178.3 | -165.2 | 0 | 0 | 110.1 | V73 A90 Y92 L99 L126 | V73-M97 HydrophobicContact CG1-CE 3.56Å; V73-M97 HydrophobicContact CG1-SD 4.28Å; A90-M97 HydrophobicContact CB-CE 3.75Å; Y92-M97 HydrophobicContact CD1-CB 4.44Å; Y92-M97 HydrophobicContact CE1-CB 3.98Å; Y92-M97 HydrophobicContact CE2-CG 4.38Å; M97-L99 HydrophobicContact CE-CD2 4.17Å; M97-L126 HydrophobicContact SD-CD1 3.89Å |
| 98 | H | 38.2 | Very low | 35.4 | Very low | 81 Ų | 81 | 117.3 Ų | 117.3 | 38% | 0.375 | 57% | 0.571 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -100.5 | 120.9 | 172.8 | -75.3 | -110.7 | 0 | 0 | 0 | 110 | A90 S91 I93 K96 | A90-H98 CarbonylContact C-O 3.43Å; A90-H98 VanDerWaalsContact CA-O 3.22Å; A90-H98 WeakPolarHBondContact CA-O 3.41Å; S91-H98 PolarHBondContact N-O 3.19Å; S91-H98 WeakPolarHBondContact O-CA 3.22Å; S91-H98 WeakPolarHBondContact O-CB 3.46Å; S91-H98 PolarHBondContact O-N 2.64Å; I93-H98 HydrophobicContact CD1-CB 4.23Å; I93-H98 HydrophobicContact CG1-CB 4.45Å; K96-H98 PolarHBondContact O-N 2.92Å |
| 99 | L | 39.1 | Very low | 35.1 | Very low | 60 Ų | 60 | 113.7 Ų | 113.7 | 31% | 0.314 | 57% | 0.567 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -92.9 | 133.1 | 165.3 | -64.5 | -177.8 | 0 | 0 | 0 | 110.7 | A89 A90 M97 L126 | A89-L99 VanDerWaalsContact O-CA 3.25Å; A89-L99 WeakPolarHBondContact O-CA 3.38Å; A89-L99 WeakPolarHBondContact O-CD2 3.33Å; A90-L99 HydrophobicContact CB-CD2 3.65Å; M97-L99 HydrophobicContact CE-CD2 4.17Å; L99-L126 HydrophobicContact CD1-CB 3.39Å; L99-L126 HydrophobicContact CD1-CD1 3.37Å; L99-L126 HydrophobicContact CD1-CG 3.94Å; L99-L126 HydrophobicContact CD2-CD1 4.18Å; L99-L126 HydrophobicContact CG-CB 4.31Å; L99-L126 HydrophobicContact CG-CD1 3.71Å; L99-L126 HydrophobicContact CG-CG 4.49Å |
| 100 | S | 33.2 | Very low | 34.6 | Very low | 70 Ų | 70 | 121.9 Ų | 121.9 | 49% | 0.49 | 60% | 0.601 | S | S | . | * | | | trans | -111.1 | 118.9 | 171.2 | -72.3 | 0 | 0 | 0 | 0 | 109.8 | K88 A89 | K88-S100 WeakPolarHBondContact O-CB 3.5Å; A89-S100 PolarHBondContact O-N 3.2Å; A89-S100 VanDerWaalsContact O-N 3.15Å |
| 101 | F | 37.4 | Very low | 34 | Very low | 134 Ų | 134 | 127.8 Ų | 127.8 | 59% | 0.588 | 63% | 0.627 | S | S | * | * | | | trans | -126.9 | 138.7 | 175.4 | 52.6 | -88.9 | 0 | 0 | 0 | 111.5 | R103 | F101-R103 HydrophobicContact CD2-CG 4.07Å; F101-R103 HydrophobicContact CE2-CG 3.86Å; F101-R103 PolarHBondContact O-N 2.83Å |
| 102 | K | 30.9 | Very low | 33.5 | Very low | 187 Ų | 187 | 129.5 Ų | 129.5 | 81% | 0.813 | 64% | 0.644 | S | S | * | * | | | trans | -74.6 | 111 | 169 | -77.6 | -175 | 176.1 | -178.6 | 0 | 108.8 | K104 | K102-K104 PolarHBondContact O-N 3.22Š|
| 103 | R | 31.7 | Very low | 32.7 | Very low | 167 Ų | 167 | 126.5 Ų | 126.5 | 63% | 0.63 | 64% | 0.642 | S | S | * | * | | | trans | -69.9 | 123.6 | 167.8 | -83.9 | -178.4 | 165.6 | 167.9 | -3.1 | 109.7 | F101 | F101-R103 HydrophobicContact CD2-CG 4.07Å; F101-R103 HydrophobicContact CE2-CG 3.86Å; F101-R103 PolarHBondContact O-N 2.83Å |
| 104 | K | 28.3 | Very low | 32.1 | Very low | 198 Ų | 198 | 126.4 Ų | 126.4 | 86% | 0.861 | 65% | 0.653 | S | S | * | * | | | trans | -86.6 | 121.3 | 154.1 | -88.4 | -172.9 | 173.8 | -174.8 | 0 | 107.3 | K102 E106 | K102-K104 PolarHBondContact O-N 3.22Å; K104-E106 PolarHBondContact O-N 3.39Å |
| 105 | W | 27.5 | Very low | 31.6 | Very low | 229 Ų | 229 | 127.4 Ų | 127.4 | 87% | 0.867 | 65% | 0.653 | S | S | * | * | | | trans | -76 | 112.1 | 168.6 | -76.8 | 85.6 | 0 | 0 | 0 | 108 | | |
| 106 | E | 26.6 | Very low | 30.9 | Very low | 134 Ų | 134 | 130.4 Ų | 130.4 | 63% | 0.626 | 65% | 0.652 | S | S | * | * | | | trans | -95.7 | 123.2 | 160.4 | -72.2 | -179.9 | 171.8 | 0 | 0 | 106.8 | K104 Y108 | K104-E106 PolarHBondContact O-N 3.39Å; E106-Y108 HydrophobicContact CB-CE2 4.11Å; E106-Y108 WeakPolarHBondContact O-CD2 3.46Å; E106-Y108 PolarHBondContact O-N 3.06Å |
| 107 | S | 26 | Very low | 30.2 | Very low | 123 Ų | 123 | 128.8 Ų | 128.8 | 86% | 0.86 | 65% | 0.648 | S | S | * | * | | | trans | -67.7 | 115.9 | 177.7 | 49.6 | 0 | 0 | 0 | 0 | 109.5 | | |
| 108 | Y | 28.9 | Very low | 29.5 | Very low | 165 Ų | 165 | 132 Ų | 132 | 65% | 0.647 | 67% | 0.674 | S | S | * | * | | | trans | -94.3 | 149.6 | 173.4 | -77 | -89.1 | 0 | 0 | 0 | 110.7 | E106 Q110 | E106-Y108 HydrophobicContact CB-CE2 4.11Å; E106-Y108 WeakPolarHBondContact O-CD2 3.46Å; E106-Y108 PolarHBondContact O-N 3.06Å; Y108-Q110 PolarHBondContact O-N 3.47Å |
| 109 | P | 26.8 | Very low | 29 | Very low | 105 Ų | 105 | 135.3 Ų | 135.3 | 68% | 0.682 | 69% | 0.687 | S | S | * | * | | | trans | -57.8 | 138 | -178.5 | 21.3 | -31.4 | 0 | 0 | 0 | 111.6 | N111 A112 | P109-N111 PolarHBondContact O-N 3.11Å; P109-A112 PolarHBondContact O-N 2.97Å |
| 110 | Q | 29.6 | Very low | 28.5 | Very low | 195 Ų | 195 | 143.4 Ų | 143.4 | 91% | 0.911 | 71% | 0.714 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -60.1 | 2.9 | -169.4 | -69.4 | 177.9 | -17.8 | 0 | 0 | 116.3 | Y108 | Y108-Q110 PolarHBondContact O-N 3.47Š|
| 111 | N | 28.7 | Very low | 28.3 | Very low | 161 Ų | 161 | 143.7 Ų | 143.7 | 86% | 0.861 | 71% | 0.712 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -111.8 | 9.7 | -174.5 | -68.4 | -10.1 | 0 | 0 | 0 | 114 | P109 S113 | P109-N111 PolarHBondContact O-N 3.11Å; N111-S113 PolarHBondContact O-N 3.33Å |
| 112 | A | 26.7 | Very low | 27.7 | Very low | 73 Ų | 73 | 143.4 Ų | 143.4 | 60% | 0.603 | 73% | 0.727 | S | S | * | * | | | trans | -76.6 | 112.9 | 171.9 | 0 | 0 | 0 | 0 | 0 | 109.4 | P109 A114 | P109-A112 PolarHBondContact O-N 2.97Å; A112-A114 PolarHBondContact O-N 3.15Å |
| 113 | S | 26.4 | Very low | 27.5 | Very low | 70 Ų | 70 | 136.9 Ų | 136.9 | 49% | 0.49 | 71% | 0.713 | S | S | . | * | | | trans | -56.3 | 131 | 172 | 71.9 | 0 | 0 | 0 | 0 | 109.2 | N111 Q115 N116 | N111-S113 PolarHBondContact O-N 3.33Å; S113-Q115 PolarHBondContact O-N 2.78Å; S113-N116 PolarHBondContact O-N 3.3Å |
| 114 | A | 27.6 | Very low | 27.4 | Very low | 78 Ų | 78 | 140 Ų | 140 | 65% | 0.645 | 73% | 0.725 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -60.3 | -7.3 | -173.5 | 0 | 0 | 0 | 0 | 0 | 114.3 | A112 M117 | A112-A114 PolarHBondContact O-N 3.15Å; A114-M117 HydrophobicContact CB-CE 4.19Å; A114-M117 WeakPolarHBondContact O-CE 3.28Å |
| 115 | Q | 27.7 | Very low | 27.4 | Very low | 178 Ų | 178 | 134.4 Ų | 134.4 | 83% | 0.832 | 70% | 0.703 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -87 | -13.3 | -177.7 | -70.5 | 176.9 | -25.1 | 0 | 0 | 114 | S113 | S113-Q115 PolarHBondContact O-N 2.78Š|
| 116 | N | 26.2 | Very low | 27.5 | Very low | 135 Ų | 135 | 128.1 Ų | 128.1 | 72% | 0.722 | 69% | 0.686 | S | S | * | * | | | trans | -119.7 | 31.6 | -176.7 | -76.1 | -23.6 | 0 | 0 | 0 | 113.6 | S113 C118 | S113-N116 PolarHBondContact O-N 3.3Å; N116-C118 PolarHBondContact O-N 2.79Å |
| 117 | M | 24.9 | Very low | 27.7 | Very low | 116 Ų | 116 | 126.6 Ų | 126.6 | 57% | 0.571 | 68% | 0.682 | S | S | * | * | | | trans | -77.6 | 86.6 | 178.7 | -68.1 | -168.6 | -77 | 0 | 0 | 111.4 | A114 F119 | A114-M117 HydrophobicContact CB-CE 4.19Å; A114-M117 WeakPolarHBondContact O-CE 3.28Å; M117-F119 HydrophobicContact CB-CZ 4.47Å; M117-F119 PolarHBondContact O-N 3Å |
| 118 | C | 27.2 | Very low | 27.8 | Very low | 113 Ų | 113 | 127.5 Ų | 127.5 | 76% | 0.764 | 68% | 0.677 | S | S | * | * | | | trans | -76.8 | 111.8 | 166 | -67.9 | 0 | 0 | 0 | 0 | 109.8 | N116 R120 | N116-C118 PolarHBondContact O-N 2.79Å; C118-R120 PolarHBondContact O-N 3.47Å |
| 119 | F | 27.9 | Very low | 27.8 | Very low | 150 Ų | 150 | 124.6 Ų | 124.6 | 66% | 0.658 | 68% | 0.677 | S | S | * | * | | | trans | -74.2 | 116.8 | 174.9 | -62.3 | -79.6 | 0 | 0 | 0 | 110.3 | M117 T121 | M117-F119 HydrophobicContact CB-CZ 4.47Å; M117-F119 PolarHBondContact O-N 3Å; F119-T121 PolarHBondContact O-N 2.74Å |
| 120 | R | 27.7 | Very low | 27.7 | Very low | 231 Ų | 231 | 125.5 Ų | 125.5 | 87% | 0.872 | 68% | 0.684 | S | S | * | * | | | trans | -85.1 | 83.9 | 168.2 | -164.6 | 179.9 | -176.7 | -173.8 | 1.4 | 108.9 | C118 S122 | C118-R120 PolarHBondContact O-N 3.47Å; R120-S122 PolarHBondContact O-N 2.96Å |
| 121 | T | 29.4 | Very low | 27.5 | Very low | 75 Ų | 75 | 121.8 Ų | 121.8 | 46% | 0.46 | 68% | 0.675 | S | S | . | * | | | trans | -80.1 | 108.9 | 167.6 | 42.2 | 0 | 0 | 0 | 0 | 109 | F119 G123 | F119-T121 PolarHBondContact O-N 2.74Å; T121-G123 PolarHBondContact O-N 2.93Å |
| 122 | S | 25.5 | Very low | 27.3 | Very low | 129 Ų | 129 | 119.9 Ų | 119.9 | 90% | 0.902 | 67% | 0.673 | S | S | * | * | S | Bend | trans | -68.4 | 88.8 | 163.5 | 52 | 0 | 0 | 0 | 0 | 108.5 | R120 | R120-S122 PolarHBondContact O-N 2.96Š|
| 123 | G | 26.4 | Very low | 27.1 | Very low | 49 Ų | 49 | 124.2 Ų | 124.2 | 51% | 0.505 | 68% | 0.681 | S | S | . | * | S | Bend | trans | 118.4 | 97 | 176.8 | 0 | 0 | 0 | 0 | 0 | 112.4 | T121 | T121-G123 PolarHBondContact O-N 2.93Š|
| 124 | W | 29.8 | Very low | 27.1 | Very low | 233 Ų | 233 | 128.6 Ų | 128.6 | 88% | 0.883 | 69% | 0.694 | S | S | * | * | | | trans | 51.5 | 120.4 | 156.2 | -50.5 | 96.2 | 0 | 0 | 0 | 118.6 | | |
| 125 | I | 28.2 | Very low | 26.9 | Very low | 80 Ų | 80 | 131.5 Ų | 131.5 | 41% | 0.41 | 70% | 0.698 | S | S | . | * | | | trans | -86.9 | 132.9 | -177.8 | -66.1 | 163.1 | 0 | 0 | 0 | 108.9 | W23 L127 | W23-I125 HydrophobicContact CE3-CD1 3.93Å; W23-I125 HydrophobicContact CH2-CD1 4.2Å; W23-I125 HydrophobicContact CZ3-CD1 3.32Å; I125-L127 HydrophobicContact CG2-CB 4.45Å; I125-L127 HydrophobicContact CG2-CD1 3.55Å; I125-L127 HydrophobicContact CG2-CG 3.58Å |
| 126 | L | 29.1 | Very low | 26.8 | Very low | 98 Ų | 98 | 130.9 Ų | 130.9 | 51% | 0.513 | 70% | 0.699 | S | S | . | * | | | trans | -125.8 | 106.7 | 160.8 | -139.9 | 140.8 | 0 | 0 | 0 | 105.6 | M97 L99 | M97-L126 HydrophobicContact SD-CD1 3.89Å; L99-L126 HydrophobicContact CD1-CB 3.39Å; L99-L126 HydrophobicContact CD1-CD1 3.37Å; L99-L126 HydrophobicContact CD1-CG 3.94Å; L99-L126 HydrophobicContact CD2-CD1 4.18Å; L99-L126 HydrophobicContact CG-CB 4.31Å; L99-L126 HydrophobicContact CG-CD1 3.71Å; L99-L126 HydrophobicContact CG-CG 4.49Å |
| 127 | L | 30.1 | Very low | 26.6 | Very low | 101 Ų | 101 | 129 Ų | 129 | 53% | 0.529 | 69% | 0.692 | S | S | . | * | | | trans | -86.6 | 109.6 | -179.6 | -84 | 152 | 0 | 0 | 0 | 107.5 | P25 I125 | P25-L127 HydrophobicContact CB-CB 4.18Å; P25-L127 HydrophobicContact CB-CD1 3.64Å; P25-L127 HydrophobicContact CB-CG 4.47Å; P25-L127 HydrophobicContact CG-CB 4.12Å; P25-L127 HydrophobicContact CG-CD1 3.68Å; P25-L127 HydrophobicContact CG-CG 4.3Å; I125-L127 HydrophobicContact CG2-CB 4.45Å; I125-L127 HydrophobicContact CG2-CD1 3.55Å; I125-L127 HydrophobicContact CG2-CG 3.58Å |
| 128 | D | 29.9 | Very low | 26.6 | Very low | 142 Ų | 142 | 131 Ų | 131 | 76% | 0.759 | 70% | 0.7 | S | S | * | * | | | trans | -61.6 | 139.6 | 163.3 | -152.2 | -6.5 | 0 | 0 | 0 | 108.3 | C130 | D128-C130 PolarHBondContact O-N 2.89Š|
| 129 | T | 27.5 | Very low | 26.4 | Very low | 104 Ų | 104 | 136 Ų | 136 | 64% | 0.638 | 70% | 0.703 | S | S | * | * | | | trans | -61.2 | 102.6 | -176.4 | 44 | 0 | 0 | 0 | 0 | 110 | T131 | T129-T131 VanDerWaalsContact C-N 3.26Å; T129-T131 PolarHBondContact O-N 3.17Å |
| 130 | C | 25.3 | Very low | 26.3 | Very low | 124 Ų | 124 | 135.6 Ų | 135.6 | 84% | 0.838 | 71% | 0.708 | S | S | * | * | | | trans | -69.8 | 89.2 | 160.4 | -89.4 | 0 | 0 | 0 | 0 | 108.2 | D128 C132 | D128-C130 PolarHBondContact O-N 2.89Å; C130-C132 PolarHBondContact O-N 2.99Å |
| 131 | T | 25.9 | Very low | 26.1 | Very low | 117 Ų | 117 | 136.4 Ų | 136.4 | 72% | 0.718 | 71% | 0.711 | S | S | * | * | | | trans | -70.5 | 107.4 | 151.9 | 44.6 | 0 | 0 | 0 | 0 | 106.6 | T129 E133 | T129-T131 VanDerWaalsContact C-N 3.26Å; T129-T131 PolarHBondContact O-N 3.17Å; T131-E133 PolarHBondContact O-N 3.32Å |
| 132 | C | 23.4 | Very low | 25.8 | Very low | 122 Ų | 122 | 138 Ų | 138 | 82% | 0.824 | 72% | 0.72 | S | S | * | * | | | trans | -64.4 | 89.1 | 165.8 | -70 | 0 | 0 | 0 | 0 | 108.2 | C130 | C130-C132 PolarHBondContact O-N 2.99Š|
| 133 | E | 23.9 | Very low | 25.7 | Very low | 163 Ų | 163 | 141.8 Ų | 141.8 | 76% | 0.762 | 72% | 0.716 | S | S | * | * | | | trans | -156.1 | 112.6 | 163.8 | -109.3 | 161.7 | -156.1 | 0 | 0 | 108.9 | T131 | T131-E133 PolarHBondContact O-N 3.32Š|
| 134 | E | 25.1 | Very low | 25.5 | Very low | 163 Ų | 163 | 145.2 Ų | 145.2 | 76% | 0.762 | 73% | 0.733 | S | S | * | * | | | trans | 73.3 | 110.9 | 143.5 | -58.4 | -174.4 | 150.2 | 0 | 0 | 120.7 | | |
| 135 | N | 23.5 | Very low | 25.2 | Very low | 138 Ų | 138 | 139.6 Ų | 139.6 | 74% | 0.738 | 73% | 0.729 | S | S | * | * | | | | 48.1 | 82.1 | 127.1 | -71.4 | -37.5 | 0 | 0 | 0 | 119.3 | | |
| 136 | I | 25.1 | Very low | 24.9 | Very low | 165 Ų | 165 | 147.5 Ų | 147.5 | 85% | 0.846 | 75% | 0.754 | S | S | * | * | | | trans | -142 | 75.9 | 146.1 | -52.4 | 178.5 | 0 | 0 | 0 | 106.7 | | |
| 137 | V | 23.1 | Very low | 24.6 | Very low | 97 Ų | 97 | 151 Ų | 151 | 59% | 0.588 | 77% | 0.772 | S | S | * | * | | | | 41.6 | 122.6 | 85.4 | 180 | 0 | 0 | 0 | 0 | 112.4 | | |
| 138 | Q | 24.7 | Very low | 24.6 | Very low | 158 Ų | 158 | 156.4 Ų | 156.4 | 74% | 0.738 | 81% | 0.809 | S | S | * | * | | | trans | 85.2 | 96.3 | 167.1 | -70.5 | 167.6 | 10.7 | 0 | 0 | 116.2 | | |
| 139 | R | 23.9 | Very low | 24.3 | Very low | 216 Ų | 216 | 157.2 Ų | 157.2 | 82% | 0.815 | 81% | 0.811 | S | S | * | * | | | | 80.6 | 117.8 | 85.7 | -82.5 | -178.2 | -175.7 | 178.7 | -1 | 111.3 | | |
| 140 | N | 23.9 | Very low | 24.2 | Very low | 142 Ų | 142 | 159.9 Ų | 159.9 | 76% | 0.759 | 82% | 0.82 | S | S | * | * | | | trans | 38.7 | 101.1 | 134.2 | -61.7 | -15.1 | 0 | 0 | 0 | 115.9 | | |
| 141 | R | 24.5 | Very low | 24.1 | Very low | 248 Ų | 248 | 161.9 Ų | 161.9 | 94% | 0.936 | 82% | 0.819 | S | S | * | * | | | | 164.4 | 146.3 | 119.1 | -88.2 | 159.2 | 178.8 | -168.6 | -0.4 | 111.6 | | |
| 142 | T | 22.5 | Very low | 24 | Very low | 108 Ų | 108 | 164.6 Ų | 164.6 | 66% | 0.663 | 83% | 0.825 | S | S | * | * | | | trans | -62.8 | 151.8 | 177.4 | -18.9 | 0 | 0 | 0 | 0 | 112.1 | | |
| 143 | Y | 24.1 | Very low | 24 | Very low | 209 Ų | 209 | 167.3 Ų | 167.3 | 82% | 0.82 | 83% | 0.825 | S | S | * | * | | | trans | 88.7 | 122.1 | 155.9 | -62.3 | -72.6 | 0 | 0 | 0 | 121.3 | | |
| 144 | S | 21.9 | Very low | 24 | Very low | 121 Ų | 121 | 167.5 Ų | 167.5 | 85% | 0.846 | 83% | 0.83 | S | S | * | * | | | trans | 35.9 | 108.8 | 136.8 | -178.9 | 0 | 0 | 0 | 0 | 118.5 | | |
| 145 | S | 23 | Very low | 24 | Very low | 115 Ų | 115 | 167.9 Ų | 167.9 | 80% | 0.804 | 84% | 0.835 | S | S | * | * | | | trans | -146.9 | 136.9 | 153.5 | 56.8 | 0 | 0 | 0 | 0 | 111.7 | | |
| 146 | R | 21.8 | Very low | 24 | Very low | 246 Ų | 246 | 170.2 Ų | 170.2 | 93% | 0.928 | 84% | 0.842 | S | S | * | * | | | trans | -53.3 | 135.5 | 171.5 | -83.4 | 170.3 | 161.8 | 166.9 | -7.1 | 110.4 | | |
| 147 | L | 24.2 | Very low | 23.9 | Very low | 173 Ų | 173 | 170.6 Ų | 170.6 | 91% | 0.906 | 84% | 0.842 | S | S | * | * | | | trans | -84.1 | 132.8 | 152.7 | -87.1 | 148.7 | 0 | 0 | 0 | 107.8 | | |
| 148 | V | 29.2 | Very low | 24 | Very low | 214 Ų | 214 | 177.3 Ų | 177.3 | 100% | 1.297 | 87% | 0.865 | S | S | * | * | | | trans | -54.8 | 0 | 169.5 | 178.6 | 0 | 0 | 0 | 0 | 110.1 | | |