| 1 | M | 45.5 | Very low | 41.6 | Very low | 220 Ų | 220 | 160.9 Ų | 160.9 | 100% | 1.084 | 81% | 0.809 | S | S | * | * | | | | 0 | 120.6 | 0 | -60.2 | -171.2 | -178.3 | 0 | 0 | 107.8 | F3 | M1-F3 PolarHBondContact O-N 3.23Š|
| 2 | P | 44.2 | Very low | 41.7 | Very low | 111 Ų | 111 | 158.5 Ų | 158.5 | 72% | 0.721 | 80% | 0.798 | S | S | * | * | | | trans | -76.4 | 119.6 | 179.9 | 27.7 | -30.4 | 0 | 0 | 0 | 111.4 | H4 | P2-H4 PolarHBondContact O-N 3.34Å; P2-H4 PolarHBondContact O-ND1 3.46Å |
| 3 | F | 45.5 | Very low | 41.3 | Very low | 199 Ų | 199 | 156.3 Ų | 156.3 | 87% | 0.873 | 80% | 0.798 | S | S | * | * | | | trans | -72 | 112.5 | 174.8 | -71.1 | -87 | 0 | 0 | 0 | 109.9 | M1 I5 | M1-F3 PolarHBondContact O-N 3.23Å; F3-I5 PolarHBondContact O-N 3.34Å |
| 4 | H | 38.2 | Very low | 41.2 | Very low | 151 Ų | 151 | 156.1 Ų | 156.1 | 70% | 0.699 | 79% | 0.792 | S | S | * | * | | | trans | -86.9 | 106.9 | 174.1 | -75.5 | 73.8 | 0 | 0 | 0 | 109.2 | P2 H6 | P2-H4 PolarHBondContact O-N 3.34Å; P2-H4 PolarHBondContact O-ND1 3.46Å; H4-H6 PolarHBondContact O-N 3.49Å |
| 5 | I | 47.7 | Very low | 40.6 | Very low | 152 Ų | 152 | 151.9 Ų | 151.9 | 78% | 0.779 | 79% | 0.791 | S | S | * | * | | | trans | -83.1 | 103.9 | 174.2 | -56.4 | 175.4 | 0 | 0 | 0 | 107.8 | F3 M7 | F3-I5 PolarHBondContact O-N 3.34Å; I5-M7 PolarHBondContact O-N 2.62Å |
| 6 | H | 36.7 | Very low | 40.6 | Very low | 169 Ų | 169 | 150.9 Ų | 150.9 | 78% | 0.782 | 79% | 0.785 | S | S | * | * | | | trans | -78.4 | 105.1 | 171.5 | -80.2 | -116.1 | 0 | 0 | 0 | 109.5 | H4 K8 | H4-H6 PolarHBondContact O-N 3.49Å; H6-K8 PolarHBondContact O-N 3.4Å |
| 7 | M | 41.6 | Very low | 40.3 | Very low | 167 Ų | 167 | 149.8 Ų | 149.8 | 82% | 0.823 | 79% | 0.786 | S | S | * | * | | | trans | -78.8 | 111.3 | 169.3 | -74.6 | -175.2 | 57.8 | 0 | 0 | 109.9 | I5 I9 | I5-M7 PolarHBondContact O-N 2.62Å; M7-I9 PolarHBondContact O-N 3.4Å |
| 8 | K | 37.6 | Very low | 40.1 | Very low | 203 Ų | 203 | 149.4 Ų | 149.4 | 88% | 0.883 | 78% | 0.779 | S | S | * | * | | | trans | -74.5 | 116.1 | 168.3 | -77.4 | -178.2 | 177.2 | 177.4 | 0 | 108.9 | H6 S10 | H6-K8 PolarHBondContact O-N 3.4Å; K8-S10 PolarHBondContact O-N 3.34Å |
| 9 | I | 46.9 | Very low | 40 | Very low | 153 Ų | 153 | 146.2 Ų | 146.2 | 79% | 0.785 | 78% | 0.777 | S | S | * | * | | | trans | -79.7 | 102.9 | 172.9 | -55.7 | 170.6 | 0 | 0 | 0 | 107 | M7 | M7-I9 PolarHBondContact O-N 3.4Š|
| 10 | S | 38 | Very low | 39.7 | Very low | 99 Ų | 99 | 147.9 Ų | 147.9 | 69% | 0.692 | 78% | 0.779 | S | S | * | * | | | trans | -80.6 | 122.8 | 170 | 27.1 | 0 | 0 | 0 | 0 | 109.3 | K8 I12 | K8-S10 PolarHBondContact O-N 3.34Å; S10-I12 PolarHBondContact O-N 3.03Å |
| 11 | N | 35.6 | Very low | 39.8 | Very low | 146 Ų | 146 | 148.5 Ų | 148.5 | 78% | 0.781 | 78% | 0.782 | S | S | * | * | | | trans | -66.2 | 104.9 | 174.9 | -80.8 | -0.8 | 0 | 0 | 0 | 109.5 | T13 | N11-T13 PolarHBondContact O-N 3.4Š|
| 12 | I | 43.2 | Very low | 39.3 | Very low | 132 Ų | 132 | 143 Ų | 143 | 68% | 0.677 | 77% | 0.766 | S | S | * | * | | | trans | -77.4 | 106.4 | 174 | -57.3 | 176.1 | 0 | 0 | 0 | 107.8 | S10 H14 | S10-I12 PolarHBondContact O-N 3.03Å; I12-H14 WeakPolarHBondContact CG2-CE1 3.37Å |
| 13 | T | 36.5 | Very low | 39.3 | Very low | 130 Ų | 130 | 143.9 Ų | 143.9 | 80% | 0.798 | 77% | 0.771 | S | S | * | * | P | Polyproline II helix | trans | -90.2 | 116.2 | 170.7 | -54 | 0 | 0 | 0 | 0 | 108 | N11 | N11-T13 PolarHBondContact O-N 3.4Š|
| 14 | H | 40 | Very low | 38.7 | Very low | 153 Ų | 153 | 140.8 Ų | 140.8 | 71% | 0.708 | 77% | 0.769 | S | S | * | * | P | Polyproline II helix | trans | -85.1 | 123.1 | 175 | -65.4 | -41.2 | 0 | 0 | 0 | 110.1 | I12 I16 | I12-H14 WeakPolarHBondContact CG2-CE1 3.37Å; H14-I16 PolarHBondContact O-N 3.23Å |
| 15 | A | 31.5 | Very low | 38.5 | Very low | 94 Ų | 94 | 139.8 Ų | 139.8 | 78% | 0.777 | 77% | 0.769 | S | S | * | * | P | Polyproline II helix | trans | -69.8 | 116.5 | 168.7 | 0 | 0 | 0 | 0 | 0 | 108.7 | T17 | A15-T17 PolarHBondContact O-N 3.05Š|
| 16 | I | 41.5 | Very low | 37.9 | Very low | 136 Ų | 136 | 138.7 Ų | 138.7 | 70% | 0.697 | 77% | 0.769 | S | S | * | * | | | trans | -77.5 | 102.7 | 178.8 | -59.7 | 173 | 0 | 0 | 0 | 107.9 | H14 H18 | H14-I16 PolarHBondContact O-N 3.23Å; I16-H18 PolarHBondContact O-N 3.3Å |
| 17 | T | 34.7 | Very low | 38.1 | Very low | 132 Ų | 132 | 139.2 Ų | 139.2 | 81% | 0.81 | 77% | 0.772 | S | S | * | * | | | trans | -82.4 | 109.4 | 171.2 | -52.3 | 0 | 0 | 0 | 0 | 109.1 | A15 A19 | A15-T17 PolarHBondContact O-N 3.05Å; T17-A19 PolarHBondContact O-N 3.42Å |
| 18 | H | 36.2 | Very low | 38 | Very low | 143 Ų | 143 | 140 Ų | 140 | 66% | 0.662 | 77% | 0.773 | S | S | * | * | | | trans | -75.3 | 105.9 | 174.8 | -63.9 | -82.7 | 0 | 0 | 0 | 109.8 | I16 H20 | I16-H18 PolarHBondContact O-N 3.3Å; H18-H20 PolarHBondContact O-N 3.44Å |
| 19 | A | 39.2 | Very low | 38.2 | Very low | 88 Ų | 88 | 135.5 Ų | 135.5 | 73% | 0.727 | 77% | 0.767 | S | S | * | * | | | trans | -72.9 | 114 | 167 | 0 | 0 | 0 | 0 | 0 | 108.7 | T17 L21 | T17-A19 PolarHBondContact O-N 3.42Å; A19-L21 PolarHBondContact O-N 3.36Å |
| 20 | H | 34.2 | Very low | 38.1 | Very low | 179 Ų | 179 | 132.6 Ų | 132.6 | 83% | 0.829 | 77% | 0.767 | S | S | * | * | | | trans | -67.4 | 95.8 | 173.7 | -69.5 | -95.6 | 0 | 0 | 0 | 109.3 | H18 S22 | H18-H20 PolarHBondContact O-N 3.44Å; H20-S22 PolarHBondContact O-N 3.12Å |
| 21 | L | 41.9 | Very low | 38.2 | Very low | 161 Ų | 161 | 138.7 Ų | 138.7 | 84% | 0.843 | 77% | 0.774 | S | S | * | * | | | trans | -77.9 | 101.1 | 167.5 | -69 | 166.9 | 0 | 0 | 0 | 107.7 | A19 | A19-L21 PolarHBondContact O-N 3.36Š|
| 22 | S | 35.3 | Very low | 38.6 | Very low | 106 Ų | 106 | 139 Ų | 139 | 74% | 0.741 | 77% | 0.769 | S | S | * | * | | | trans | -65 | 128 | 168.6 | -84.2 | 0 | 0 | 0 | 0 | 109.6 | H20 T24 | H20-S22 PolarHBondContact O-N 3.12Å; S22-T24 PolarHBondContact O-N 2.67Å |
| 23 | P | 42.7 | Very low | 38.5 | Very low | 128 Ų | 128 | 137 Ų | 137 | 83% | 0.831 | 77% | 0.772 | S | S | * | * | | | trans | -80.9 | 110.3 | 179.2 | 30.1 | -29.5 | 0 | 0 | 0 | 109.4 | | |
| 24 | T | 33.8 | Very low | 38.6 | Very low | 134 Ų | 134 | 136.1 Ų | 136.1 | 82% | 0.822 | 76% | 0.759 | S | S | * | * | | | trans | -111.7 | 122.3 | 166.7 | -52.9 | 0 | 0 | 0 | 0 | 109.1 | S22 T26 | S22-T24 PolarHBondContact O-N 2.67Å; T24-T26 PolarHBondContact O-N 3.15Å |
| 25 | D | 34.7 | Very low | 38.7 | Very low | 131 Ų | 131 | 135.4 Ų | 135.4 | 70% | 0.701 | 77% | 0.766 | S | S | * | * | | | trans | -43.6 | 119.9 | -178.7 | -87.9 | -62 | 0 | 0 | 0 | 115.7 | H27 | D25-H27 IonicContact OD1-CD2 3.8Å; D25-H27 IonicContact OD1-NE2 3.97Å |
| 26 | T | 33.2 | Very low | 39.2 | Very low | 128 Ų | 128 | 141.6 Ų | 141.6 | 79% | 0.785 | 77% | 0.769 | S | S | * | * | | | trans | -150.3 | 117.3 | 135.9 | -45.6 | 0 | 0 | 0 | 0 | 108 | T24 E28 | T24-T26 PolarHBondContact O-N 3.15Å; T26-E28 PolarHBondContact O-N 2.62Å |
| 27 | H | 41.6 | Very low | 39.3 | Very low | 180 Ų | 180 | 140 Ų | 140 | 83% | 0.833 | 77% | 0.77 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -68.5 | 18 | -158.9 | -107.6 | -84.9 | 0 | 0 | 0 | 118.4 | D25 | D25-H27 IonicContact OD1-CD2 3.8Å; D25-H27 IonicContact OD1-NE2 3.97Å |
| 28 | E | 40.4 | Very low | 39.7 | Very low | 184 Ų | 184 | 141.2 Ų | 141.2 | 86% | 0.86 | 77% | 0.768 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -125.4 | -11.7 | -170.8 | -147.5 | 172.5 | 168.9 | 0 | 0 | 117 | T26 | T26-E28 PolarHBondContact O-N 2.62Š|
| 29 | S | 41.6 | Very low | 40.1 | Very low | 108 Ų | 108 | 139.1 Ų | 139.1 | 76% | 0.755 | 77% | 0.767 | S | S | * | * | S | Bend | trans | -115.3 | -0.7 | -177.7 | -71.6 | 0 | 0 | 0 | 0 | 115.7 | R31 | S29-R31 VanDerWaalsContact C-N 3.35Å; S29-R31 PolarHBondContact O-N 3.45Å |
| 30 | A | 44.5 | Very low | 40.1 | Very low | 93 Ų | 93 | 141.8 Ų | 141.8 | 77% | 0.769 | 78% | 0.775 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -83 | 5.8 | -169.9 | 0 | 0 | 0 | 0 | 0 | 116.2 | | |
| 31 | R | 39.2 | Very low | 40.4 | Very low | 227 Ų | 227 | 138.6 Ų | 138.6 | 86% | 0.857 | 77% | 0.768 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -87 | -7.2 | 178.1 | -71.1 | -172.3 | 175.9 | -134.9 | 0.1 | 115 | S29 | S29-R31 VanDerWaalsContact C-N 3.35Å; S29-R31 PolarHBondContact O-N 3.45Å |
| 32 | F | 44 | Very low | 40.2 | Very low | 151 Ų | 151 | 136 Ų | 136 | 66% | 0.662 | 76% | 0.764 | S | S | * | * | | | trans | -118.4 | 16.3 | -172.6 | -68.4 | -68.6 | 0 | 0 | 0 | 116.2 | H34 | F32-H34 AromaticContact CD1-NE2 3.97Å; F32-H34 PolarHBondContact O-N 3.44Å; F32-H34 VanDerWaalsContact O-N 3.09Å |
| 33 | A | 41.5 | Very low | 40.1 | Very low | 91 Ų | 91 | 136.9 Ų | 136.9 | 75% | 0.752 | 76% | 0.759 | S | S | * | * | | | trans | -85.4 | 64 | 164.6 | 0 | 0 | 0 | 0 | 0 | 110.2 | T35 | A33-T35 PolarHBondContact O-N 3Å; A33-T35 VanDerWaalsContact O-N 3.17Å |
| 34 | H | 39.9 | Very low | 39.8 | Very low | 112 Ų | 112 | 138.2 Ų | 138.2 | 52% | 0.519 | 76% | 0.759 | S | S | . | * | | | trans | -60.4 | 116.6 | 163.7 | -63.1 | -63.9 | 0 | 0 | 0 | 107.8 | F32 R36 | F32-H34 AromaticContact CD1-NE2 3.97Å; F32-H34 PolarHBondContact O-N 3.44Å; F32-H34 VanDerWaalsContact O-N 3.09Å; H34-R36 PolarHBondContact O-N 3.44Å |
| 35 | T | 41.1 | Very low | 39.7 | Very low | 138 Ų | 138 | 136.7 Ų | 136.7 | 85% | 0.847 | 75% | 0.749 | S | S | * | * | | | trans | -59.1 | 102.3 | 167.3 | 44.6 | 0 | 0 | 0 | 0 | 107.4 | A33 S37 | A33-T35 PolarHBondContact O-N 3Å; A33-T35 VanDerWaalsContact O-N 3.17Å; T35-S37 PolarHBondContact O-N 3.2Å |
| 36 | R | 42.9 | Very low | 39.8 | Very low | 223 Ų | 223 | 135.2 Ų | 135.2 | 84% | 0.842 | 75% | 0.748 | S | S | * | * | | | trans | -65.7 | 100.7 | 174 | -59.6 | 177.4 | 90.7 | -170 | 6.5 | 106 | H34 M38 | H34-R36 PolarHBondContact O-N 3.44Å; R36-M38 PolarHBondContact O-N 3.38Å |
| 37 | S | 42.2 | Very low | 39.8 | Very low | 103 Ų | 103 | 135.1 Ų | 135.1 | 72% | 0.72 | 75% | 0.748 | S | S | * | * | | | trans | -57.2 | 115.7 | 170.9 | 65.8 | 0 | 0 | 0 | 0 | 107.2 | T35 | T35-S37 PolarHBondContact O-N 3.2Š|
| 38 | M | 43.2 | Very low | 39.4 | Very low | 158 Ų | 158 | 132.4 Ų | 132.4 | 78% | 0.778 | 74% | 0.744 | S | S | * | * | | | trans | -57.9 | 124.7 | 177.3 | -71.1 | -72.7 | 144.8 | 0 | 0 | 108.3 | R36 T40 | R36-M38 PolarHBondContact O-N 3.38Å; M38-T40 PolarHBondContact O-N 3.38Å; M38-T40 VanDerWaalsContact O-N 3.1Å |
| 39 | P | 44.2 | Very low | 39.2 | Very low | 98 Ų | 98 | 128.5 Ų | 128.5 | 64% | 0.636 | 74% | 0.737 | S | S | * | * | | | trans | -66 | 113.5 | 178.1 | 25.1 | -31.3 | 0 | 0 | 0 | 109.2 | T41 | P39-T41 PolarHBondContact O-N 3.21Š|
| 40 | T | 40.1 | Very low | 39.4 | Very low | 145 Ų | 145 | 135.8 Ų | 135.8 | 89% | 0.89 | 75% | 0.748 | S | S | * | * | | | trans | -70.7 | 108.5 | 170.5 | 15 | 0 | 0 | 0 | 0 | 108.8 | M38 | M38-T40 PolarHBondContact O-N 3.38Å; M38-T40 VanDerWaalsContact O-N 3.1Å |
| 41 | T | 40.2 | Very low | 38.9 | Very low | 111 Ų | 111 | 139.6 Ų | 139.6 | 68% | 0.681 | 75% | 0.75 | S | S | * | * | | | trans | -87.7 | 115.5 | 177.2 | 45.9 | 0 | 0 | 0 | 0 | 110.3 | P39 | P39-T41 PolarHBondContact O-N 3.21Š|
| 42 | S | 37.1 | Very low | 38.8 | Very low | 108 Ų | 108 | 132.8 Ų | 132.8 | 76% | 0.755 | 74% | 0.737 | S | S | * | * | | | trans | -95 | 118.1 | 168.2 | 52.4 | 0 | 0 | 0 | 0 | 109.9 | | |
| 43 | L | 34 | Very low | 38.7 | Very low | 124 Ų | 124 | 128.6 Ų | 128.6 | 65% | 0.649 | 73% | 0.725 | S | S | * | * | | | trans | -83 | 110.5 | 178.4 | -69.4 | 165.8 | 0 | 0 | 0 | 110.4 | | |
| 44 | L | 36.3 | Very low | 38.3 | Very low | 156 Ų | 156 | 128 Ų | 128 | 82% | 0.817 | 71% | 0.712 | S | S | * | * | | | trans | -92.3 | 111.1 | 166.9 | -71.2 | 170.7 | 0 | 0 | 0 | 109.2 | | |
| 45 | V | 32.2 | Very low | 38.5 | Very low | 102 Ų | 102 | 126.1 Ų | 126.1 | 62% | 0.618 | 71% | 0.706 | S | S | * | * | | | trans | -93.4 | 106.2 | 177.9 | -177.8 | 0 | 0 | 0 | 0 | 109 | T47 | V45-T47 HydrophobicContact CG1-CG2 3.92Š|
| 46 | S | 35.9 | Very low | 38.3 | Very low | 99 Ų | 99 | 123.3 Ų | 123.3 | 69% | 0.692 | 69% | 0.688 | S | S | * | * | | | trans | -86.9 | 112.2 | 168.5 | -75.6 | 0 | 0 | 0 | 0 | 110.1 | T48 | S46-T48 PolarHBondContact O-N 3.1Š|
| 47 | T | 33.1 | Very low | 38.4 | Very low | 126 Ų | 126 | 115.3 Ų | 115.3 | 77% | 0.773 | 66% | 0.66 | S | S | * | * | | | trans | -95.1 | 64.2 | 178.7 | 57.3 | 0 | 0 | 0 | 0 | 111.1 | V45 | V45-T47 HydrophobicContact CG1-CG2 3.92Š|
| 48 | T | 34.3 | Very low | 38.3 | Very low | 124 Ų | 124 | 114.1 Ų | 114.1 | 76% | 0.761 | 66% | 0.657 | S | S | * | * | | | trans | -112.5 | 109.1 | 171.2 | 45.1 | 0 | 0 | 0 | 0 | 110.9 | S46 | S46-T48 PolarHBondContact O-N 3.1Š|
| 49 | S | 36 | Very low | 38.1 | Very low | 101 Ų | 101 | 111 Ų | 111 | 71% | 0.706 | 64% | 0.64 | S | S | * | * | S | Bend | trans | 64 | 96.6 | 157.4 | -167.5 | 0 | 0 | 0 | 0 | 117.9 | Q51 | S49-Q51 PolarHBondContact O-N 3.24Š|
| 50 | R | 44.8 | Very low | 38 | Very low | 262 Ų | 262 | 111.3 Ų | 111.3 | 99% | 0.989 | 64% | 0.64 | S | S | * | * | S | Bend | trans | 39.4 | 1.4 | 151.9 | -67.8 | -170.1 | -178.7 | -128.9 | 2.3 | 121.1 | | |
| 51 | Q | 35.8 | Very low | 38 | Very low | 173 Ų | 173 | 110.9 Ų | 110.9 | 81% | 0.808 | 63% | 0.628 | S | S | * | * | S | Bend | trans | -102.2 | 128.5 | 170.9 | -66.6 | -177.9 | -21.2 | 0 | 0 | 106.6 | S49 | S49-Q51 PolarHBondContact O-N 3.24Š|
| 52 | S | 35.6 | Very low | 38.1 | Very low | 84 Ų | 84 | 110 Ų | 110 | 59% | 0.587 | 62% | 0.623 | S | S | * | * | | | trans | -36.4 | 125.7 | -176.3 | -47.6 | 0 | 0 | 0 | 0 | 112.6 | T54 R104 | S52-T54 PolarHBondContact O-N 3.14Å; S52-R104 VanDerWaalsContact CB-CD 3.46Å |
| 53 | P | 42.8 | Very low | 38.1 | Very low | 62 Ų | 62 | 111.6 Ų | 111.6 | 40% | 0.403 | 62% | 0.618 | S | S | . | * | | | trans | -55.9 | 111 | -165.6 | -5.9 | -0.3 | 0 | 0 | 0 | 113.9 | L55 R104 | P53-L55 PolarHBondContact O-N 3.44Å; P53-L55 VanDerWaalsContact O-N 3.15Å; P53-R104 VanDerWaalsContact N-CZ 3.3Å; P53-R104 VanDerWaalsContact N-NE 3.19Å; P53-R104 PolarHBondContact O-NE 3.29Å; P53-R104 PolarHBondContact O-NH2 3Å |
| 54 | T | 32.8 | Very low | 38.5 | Very low | 80 Ų | 80 | 112 Ų | 112 | 49% | 0.491 | 62% | 0.617 | S | S | . | * | | | trans | -65.6 | 119.4 | 179.7 | -54.7 | 0 | 0 | 0 | 0 | 110.2 | S52 T56 T101 | S52-T54 PolarHBondContact O-N 3.14Å; T54-T56 PolarHBondContact O-N 3.31Å; T54-T101 HydrophobicContact CG2-CG2 3.44Å; T54-T101 VanDerWaalsContact CG2-CG2 3.44Å |
| 55 | L | 44.2 | Very low | 38.9 | Very low | 72 Ų | 72 | 111.1 Ų | 111.1 | 38% | 0.377 | 61% | 0.613 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -85.5 | 100.4 | 178.7 | -68.5 | 172.2 | 0 | 0 | 0 | 109.3 | P53 H57 W102 | P53-L55 PolarHBondContact O-N 3.44Å; P53-L55 VanDerWaalsContact O-N 3.15Å; L55-H57 PolarHBondContact O-ND1 3.41Å; L55-H57 VanDerWaalsContact O-ND1 3.12Å; L55-W102 PolarHBondContact O-N 3.11Å; L55-W102 VanDerWaalsContact O-O 3.11Å |
| 56 | T | 36.8 | Very low | 39.6 | Very low | 78 Ų | 78 | 115.5 Ų | 115.5 | 48% | 0.479 | 62% | 0.618 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -86.1 | 115.9 | 177.5 | -47.1 | 0 | 0 | 0 | 0 | 108.9 | T54 S99 | T54-T56 PolarHBondContact O-N 3.31Å; T56-S99 WeakPolarHBondContact CG2-OG 3.33Å |
| 57 | H | 45.7 | Very low | 39.9 | Very low | 55 Ų | 55 | 118.7 Ų | 118.7 | 26% | 0.255 | 62% | 0.622 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -104.7 | 108.1 | 179.2 | -61.3 | 76.9 | 0 | 0 | 0 | 109.2 | L55 H59 S99 T100 W102 | L55-H57 PolarHBondContact O-ND1 3.41Å; L55-H57 VanDerWaalsContact O-ND1 3.12Å; H57-H59 PolarHBondContact O-N 3.19Å; H57-S99 PolarHBondContact O-OG 3.28Å; H57-T100 PolarHBondContact N-O 3.22Å; H57-T100 PolarHBondContact O-N 3.38Å; H57-W102 AromaticContact CE1-CD1 3.94Å; H57-W102 AromaticContact CG-CD1 3.69Å; H57-W102 AromaticContact ND1-CD1 3.37Å; H57-W102 AromaticContact ND1-CG 3.9Å |
| 58 | A | 40.3 | Very low | 40.3 | Very low | 79 Ų | 79 | 118.7 Ų | 118.7 | 65% | 0.653 | 62% | 0.622 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -77.9 | 114.6 | 171.6 | 0 | 0 | 0 | 0 | 0 | 109.1 | | |
| 59 | H | 38.8 | Very low | 40.8 | Very low | 91 Ų | 91 | 115.9 Ų | 115.9 | 42% | 0.421 | 62% | 0.617 | S | S | . | * | | | trans | -96.7 | 113.7 | 172.8 | -68.8 | -73.4 | 0 | 0 | 0 | 109.4 | H57 H61 W102 | H57-H59 PolarHBondContact O-N 3.19Å; H59-H61 PolarHBondContact O-N 3.09Å; H59-W102 AromaticContact NE2-NE1 3.67Å |
| 60 | T | 41.4 | Very low | 41 | Very low | 105 Ų | 105 | 117.1 Ų | 117.1 | 64% | 0.644 | 62% | 0.621 | S | S | * | * | | | trans | -83.2 | 102.5 | 165.1 | 41.8 | 0 | 0 | 0 | 0 | 108.8 | T62 | T60-T62 PolarHBondContact O-N 3.04Š|
| 61 | H | 39.8 | Very low | 40.9 | Very low | 136 Ų | 136 | 113.7 Ų | 113.7 | 63% | 0.63 | 61% | 0.614 | S | S | * | * | | | trans | -87.5 | 103.5 | 176.7 | -151.8 | -56.7 | 0 | 0 | 0 | 109.7 | H59 H63 | H59-H61 PolarHBondContact O-N 3.09Å; H61-H63 PolarHBondContact O-N 3.13Å; H61-H63 VanDerWaalsContact O-N 3.13Å |
| 62 | T | 43.4 | Very low | 40.9 | Very low | 94 Ų | 94 | 110.3 Ų | 110.3 | 58% | 0.577 | 61% | 0.609 | S | S | * | * | | | trans | -72.7 | 103.7 | 171.3 | -54.4 | 0 | 0 | 0 | 0 | 108.7 | T60 H64 | T60-T62 PolarHBondContact O-N 3.04Å; T62-H64 PolarHBondContact O-N 3.46Å |
| 63 | H | 36.8 | Very low | 41.5 | Very low | 140 Ų | 140 | 113.2 Ų | 113.2 | 65% | 0.648 | 62% | 0.617 | S | S | * | * | | | trans | -76.4 | 108.2 | 169 | -80.5 | -83.6 | 0 | 0 | 0 | 109.2 | H61 N65 | H61-H63 PolarHBondContact O-N 3.13Å; H61-H63 VanDerWaalsContact O-N 3.13Å; H63-N65 PolarHBondContact O-N 2.91Å; H63-N65 VanDerWaalsContact O-N 3.1Å |
| 64 | H | 43 | Very low | 41.6 | Very low | 134 Ų | 134 | 115.7 Ų | 115.7 | 62% | 0.62 | 63% | 0.634 | S | S | * | * | | | trans | -68.4 | 107.3 | 165.6 | -50.9 | -68.3 | 0 | 0 | 0 | 107.7 | T62 R66 | T62-H64 PolarHBondContact O-N 3.46Å; H64-R66 VanDerWaalsContact C-N 3.25Å; H64-R66 PolarHBondContact O-N 3.05Å |
| 65 | N | 43.2 | Very low | 42.1 | Very low | 137 Ų | 137 | 115.5 Ų | 115.5 | 73% | 0.733 | 64% | 0.635 | S | S | * | * | | | trans | -62.9 | 92.8 | 165.1 | -176.8 | 2.2 | 0 | 0 | 0 | 107.2 | H63 Q67 | H63-N65 PolarHBondContact O-N 2.91Å; H63-N65 VanDerWaalsContact O-N 3.1Å; N65-Q67 PolarHBondContact O-N 3.29Å |
| 66 | R | 46.8 | Very low | 42.4 | Very low | 193 Ų | 193 | 119 Ų | 119 | 73% | 0.728 | 66% | 0.66 | S | S | * | * | | | trans | -68.4 | 93 | 163.5 | -72.4 | -175.2 | 175.8 | -177.4 | -1.8 | 105.5 | H64 T68 | H64-R66 VanDerWaalsContact C-N 3.25Å; H64-R66 PolarHBondContact O-N 3.05Å; R66-T68 VanDerWaalsContact C-N 3.28Å; R66-T68 PolarHBondContact O-N 3.3Å |
| 67 | Q | 42.2 | Very low | 42.8 | Very low | 166 Ų | 166 | 118.5 Ų | 118.5 | 78% | 0.776 | 65% | 0.654 | S | S | * | * | | | trans | -52.3 | 105.4 | 154.6 | -90.9 | 175.2 | -30.1 | 0 | 0 | 105.7 | N65 G69 | N65-Q67 PolarHBondContact O-N 3.29Å; Q67-G69 PolarHBondContact O-N 3.1Å |
| 68 | T | 42.3 | Very low | 43 | Very low | 126 Ų | 126 | 121 Ų | 121 | 77% | 0.773 | 68% | 0.675 | S | S | * | * | | | trans | -64.6 | 83.8 | 157.8 | 44.8 | 0 | 0 | 0 | 0 | 105.1 | R66 T70 | R66-T68 VanDerWaalsContact C-N 3.28Å; R66-T68 PolarHBondContact O-N 3.3Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 3.3Å |
| 69 | G | 45.4 | Very low | 43.7 | Very low | 65 Ų | 65 | 124.5 Ų | 124.5 | 67% | 0.67 | 68% | 0.682 | S | S | * | * | | | trans | -62.4 | 99.8 | 163.8 | 0 | 0 | 0 | 0 | 0 | 105.7 | Q67 F71 | Q67-G69 PolarHBondContact O-N 3.1Å; G69-F71 PolarHBondContact O-N 2.9Å |
| 70 | T | 38.4 | Very low | 44.2 | Very low | 127 Ų | 127 | 129.1 Ų | 129.1 | 78% | 0.779 | 70% | 0.696 | S | S | * | * | | | trans | -60 | 108.9 | 169.5 | -25.7 | 0 | 0 | 0 | 0 | 105.7 | T68 S72 | T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 3.3Å; T70-S72 VanDerWaalsContact C-N 3.26Å; T70-S72 PolarHBondContact O-N 3.17Å |
| 71 | F | 42.7 | Very low | 44.6 | Very low | 191 Ų | 191 | 131.2 Ų | 131.2 | 84% | 0.838 | 70% | 0.698 | S | S | * | * | | | trans | -76.6 | 87.2 | 175.7 | -145.8 | -90 | 0 | 0 | 0 | 106.8 | G69 L73 | G69-F71 PolarHBondContact O-N 2.9Å; F71-L73 PolarHBondContact O-N 3Å; F71-L73 VanDerWaalsContact O-N 3.13Å |
| 72 | S | 36.6 | Very low | 45.2 | Very low | 102 Ų | 102 | 132.3 Ų | 132.3 | 71% | 0.713 | 71% | 0.708 | S | S | * | * | | | trans | -66.9 | 109.6 | 170.6 | -63.9 | 0 | 0 | 0 | 0 | 108 | T70 | T70-S72 VanDerWaalsContact C-N 3.26Å; T70-S72 PolarHBondContact O-N 3.17Å |
| 73 | L | 48.8 | Very low | 45.6 | Very low | 144 Ų | 144 | 133.3 Ų | 133.3 | 75% | 0.754 | 71% | 0.714 | S | S | * | * | P | Polyproline II helix | trans | -59.8 | 138 | 163.5 | -67.6 | 168.8 | 0 | 0 | 0 | 108 | F71 S75 | F71-L73 PolarHBondContact O-N 3Å; F71-L73 VanDerWaalsContact O-N 3.13Å; L73-S75 PolarHBondContact O-N 3.28Å |
| 74 | P | 43.9 | Very low | 46.3 | Very low | 115 Ų | 115 | 132.1 Ų | 132.1 | 75% | 0.747 | 72% | 0.719 | S | S | * | * | P | Polyproline II helix | trans | -57.6 | 116.1 | 169.6 | 23.5 | -31 | 0 | 0 | 0 | 108.9 | | |
| 75 | S | 44 | Very low | 47 | Very low | 75 Ų | 75 | 133.8 Ų | 133.8 | 52% | 0.524 | 73% | 0.727 | S | S | . | * | P | Polyproline II helix | trans | -68.9 | 129.1 | 165.7 | 179 | 0 | 0 | 0 | 0 | 107.3 | L73 D77 | L73-S75 PolarHBondContact O-N 3.28Å; S75-D77 PolarHBondContact O-N 3.45Å |
| 76 | T | 49.6 | Very low | 47.5 | Very low | 146 Ų | 146 | 135.4 Ų | 135.4 | 90% | 0.896 | 73% | 0.73 | S | S | * | * | S | Bend | trans | -67.4 | 14.8 | 176 | -29.8 | 0 | 0 | 0 | 0 | 113.1 | P78 | T76-P78 VanDerWaalsContact O-CD 3.26Å; T76-P78 WeakPolarHBondContact O-CD 3.3Å |
| 77 | D | 45 | Very low | 47.7 | Very low | 68 Ų | 68 | 135 Ų | 135 | 36% | 0.364 | 74% | 0.736 | S | S | . | * | | | trans | -100.2 | 99.8 | -178.4 | -161 | 1.2 | 0 | 0 | 0 | 109.6 | S75 L79 R80 | S75-D77 PolarHBondContact O-N 3.45Å; D77-L79 PolarHBondContact O-N 3.37Å; D77-R80 IonicContact OD2-NE 3.77Å; D77-R80 IonicContact OD2-NH2 3.99Å |
| 78 | P | 51.2 | Low | 48.4 | Very low | 106 Ų | 106 | 133 Ų | 133 | 69% | 0.688 | 74% | 0.737 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -67.2 | -2.4 | -166.3 | 25.2 | -34.3 | 0 | 0 | 0 | 115.3 | T76 | T76-P78 VanDerWaalsContact O-CD 3.26Å; T76-P78 WeakPolarHBondContact O-CD 3.3Å |
| 79 | L | 55.3 | Low | 49.1 | Very low | 154 Ų | 154 | 130.8 Ų | 130.8 | 81% | 0.806 | 73% | 0.731 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -90.9 | 2.6 | -174.5 | -84.2 | 162.7 | 0 | 0 | 0 | 115.7 | D77 | D77-L79 PolarHBondContact O-N 3.37Š|
| 80 | R | 49.6 | Very low | 49.8 | Very low | 187 Ų | 187 | 132.9 Ų | 132.9 | 71% | 0.706 | 73% | 0.733 | S | S | * | * | | | trans | -104.2 | 1.4 | -172.6 | -58 | -175.8 | -176.5 | -105.4 | -1.5 | 115.9 | D77 L82 | D77-R80 IonicContact OD2-NE 3.77Å; D77-R80 IonicContact OD2-NH2 3.99Å; R80-L82 VanDerWaalsContact C-N 3.29Å; R80-L82 PolarHBondContact O-N 2.93Å |
| 81 | H | 49.6 | Very low | 50.8 | Low | 150 Ų | 150 | 135 Ų | 135 | 69% | 0.694 | 73% | 0.734 | S | S | * | * | | | trans | -80.5 | 14.3 | -173.1 | -70.6 | -66.1 | 0 | 0 | 0 | 116.5 | | |
| 82 | L | 51.1 | Low | 51.3 | Low | 158 Ų | 158 | 134.2 Ų | 134.2 | 83% | 0.827 | 73% | 0.733 | S | S | * | * | | | trans | -107.5 | 32.8 | -170 | -65.1 | -176.9 | 0 | 0 | 0 | 116.6 | R80 | R80-L82 VanDerWaalsContact C-N 3.29Å; R80-L82 PolarHBondContact O-N 2.93Å |
| 83 | T | 51.6 | Low | 52.2 | Low | 115 Ų | 115 | 138 Ų | 138 | 71% | 0.706 | 74% | 0.736 | S | S | * | * | | | trans | -135 | 111.8 | 158.7 | 18.9 | 0 | 0 | 0 | 0 | 111.2 | E85 | T83-E85 VanDerWaalsContact C-N 3.3Å; T83-E85 PolarHBondContact O-N 2.88Å |
| 84 | P | 52.1 | Low | 52.5 | Low | 116 Ų | 116 | 137.9 Ų | 137.9 | 75% | 0.753 | 74% | 0.741 | S | S | * | * | | | trans | -66.3 | 91.6 | 164.4 | -10.7 | 25.7 | 0 | 0 | 0 | 108.2 | H86 | P84-H86 PolarHBondContact O-CD2 3.09Å; P84-H86 PolarHBondContact O-N 2.86Å |
| 85 | E | 57.5 | Low | 53.1 | Low | 168 Ų | 168 | 136.3 Ų | 136.3 | 79% | 0.785 | 73% | 0.73 | S | S | * | * | | | trans | -68.3 | 106.2 | 168.7 | -85.7 | -98.6 | 128.9 | 0 | 0 | 107.9 | T83 H87 | T83-E85 VanDerWaalsContact C-N 3.3Å; T83-E85 PolarHBondContact O-N 2.88Å; E85-H87 PolarHBondContact O-N 3.25Å |
| 86 | H | 53.7 | Low | 53.2 | Low | 172 Ų | 172 | 138.1 Ų | 138.1 | 80% | 0.796 | 74% | 0.743 | S | S | * | * | P | Polyproline II helix | trans | -59.7 | 124.3 | 176.9 | -76.2 | -166.8 | 0 | 0 | 0 | 110.5 | P84 P88 | P84-H86 PolarHBondContact O-CD2 3.09Å; P84-H86 PolarHBondContact O-N 2.86Å; H86-P88 WeakPolarHBondContact O-CD 3.42Å |
| 87 | H | 51.1 | Low | 52.9 | Low | 185 Ų | 185 | 134.9 Ų | 134.9 | 86% | 0.856 | 73% | 0.726 | S | S | * | * | P | Polyproline II helix | trans | -72.2 | 123.6 | 172 | -66.9 | -109.9 | 0 | 0 | 0 | 110.3 | E85 | E85-H87 PolarHBondContact O-N 3.25Š|
| 88 | P | 57 | Low | 52.7 | Low | 122 Ų | 122 | 137 Ų | 137 | 79% | 0.792 | 74% | 0.742 | S | S | * | * | P | Polyproline II helix | trans | -72.6 | 136.2 | 164.4 | 26.7 | -29.8 | 0 | 0 | 0 | 110.8 | H86 | H86-P88 WeakPolarHBondContact O-CD 3.42Š|
| 89 | A | 57.2 | Low | 52.1 | Low | 80 Ų | 80 | 134.6 Ų | 134.6 | 66% | 0.661 | 73% | 0.727 | S | S | * | * | P | Polyproline II helix | trans | -63.3 | 158.1 | 175.5 | 0 | 0 | 0 | 0 | 0 | 112.2 | H91 | A89-H91 PolarHBondContact O-N 3.15Š|
| 90 | P | 60 | Low | 51.9 | Low | 109 Ų | 109 | 130.6 Ų | 130.6 | 71% | 0.708 | 71% | 0.709 | S | S | * | * | | | trans | -64.1 | 109.2 | -173 | -17.3 | 29.9 | 0 | 0 | 0 | 112.1 | H92 | P90-H92 PolarHBondContact O-N 3.05Š|
| 91 | H | 59.9 | Low | 51.2 | Low | 171 Ų | 171 | 124.9 Ų | 124.9 | 79% | 0.792 | 70% | 0.695 | S | S | * | * | | | trans | -67.3 | 111.3 | 167.3 | -102 | -95.6 | 0 | 0 | 0 | 109.5 | A89 K93 | A89-H91 PolarHBondContact O-N 3.15Å; H91-K93 PolarHBondContact O-N 3.22Å; H91-K93 VanDerWaalsContact O-N 3.09Å |
| 92 | H | 52.7 | Low | 50.9 | Low | 176 Ų | 176 | 125.4 Ų | 125.4 | 82% | 0.815 | 69% | 0.691 | S | S | * | * | | | trans | -63.7 | 108 | 164.8 | -16.1 | -82.8 | 0 | 0 | 0 | 107.6 | P90 T94 | P90-H92 PolarHBondContact O-N 3.05Å; H92-T94 PolarHBondContact O-N 3.06Å |
| 93 | K | 56 | Low | 50.3 | Low | 180 Ų | 180 | 123.2 Ų | 123.2 | 78% | 0.783 | 68% | 0.684 | S | S | * | * | | | trans | -80.7 | 114.2 | 170.3 | -71.8 | -175.7 | 179.5 | -176.4 | 0 | 107.9 | H91 T95 | H91-K93 PolarHBondContact O-N 3.22Å; H91-K93 VanDerWaalsContact O-N 3.09Å; K93-T95 PolarHBondContact O-N 2.93Å |
| 94 | T | 54.3 | Low | 50.2 | Low | 142 Ų | 142 | 123.1 Ų | 123.1 | 87% | 0.871 | 67% | 0.671 | S | S | * | * | | | trans | -62.2 | 102.1 | 165.8 | -53.2 | 0 | 0 | 0 | 0 | 108 | H92 S96 | H92-T94 PolarHBondContact O-N 3.06Å; T94-S96 PolarHBondContact O-N 2.94Å |
| 95 | T | 57.6 | Low | 49.8 | Very low | 83 Ų | 83 | 129.5 Ų | 129.5 | 51% | 0.509 | 68% | 0.68 | S | S | . | * | | | trans | -80.3 | 113.5 | 171.2 | 52.6 | 0 | 0 | 0 | 0 | 108.4 | K93 S97 | K93-T95 PolarHBondContact O-N 2.93Å; T95-S97 PolarHBondContact O-N 2.82Å |
| 96 | S | 45.4 | Very low | 49.5 | Very low | 113 Ų | 113 | 126 Ų | 126 | 79% | 0.79 | 68% | 0.68 | S | S | * | * | | | trans | -63.9 | 129.2 | 166.6 | -167.4 | 0 | 0 | 0 | 0 | 108.7 | T94 | T94-S96 PolarHBondContact O-N 2.94Š|
| 97 | S | 42.7 | Very low | 49 | Very low | 78 Ų | 78 | 129.2 Ų | 129.2 | 55% | 0.545 | 69% | 0.685 | S | S | . | * | | | trans | -77.8 | 125.3 | -179.1 | -65.6 | 0 | 0 | 0 | 0 | 110.2 | T95 | T95-S97 PolarHBondContact O-N 2.82Š|
| 98 | T | 41 | Very low | 48.8 | Very low | 112 Ų | 112 | 129.5 Ų | 129.5 | 69% | 0.687 | 69% | 0.687 | S | S | * | * | | | trans | -90.4 | 114.5 | 169.3 | -52.6 | 0 | 0 | 0 | 0 | 108.6 | | |
| 99 | S | 39.4 | Very low | 48.1 | Very low | 56 Ų | 56 | 131.9 Ų | 131.9 | 39% | 0.392 | 69% | 0.687 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -81.5 | 114.5 | 172.9 | 178.9 | 0 | 0 | 0 | 0 | 109.4 | T56 H57 | T56-S99 WeakPolarHBondContact CG2-OG 3.33Å; H57-S99 PolarHBondContact O-OG 3.28Å |
| 100 | T | 51 | Low | 47.4 | Very low | 69 Ų | 69 | 135.6 Ų | 135.6 | 42% | 0.423 | 70% | 0.696 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -90.3 | 112.1 | 173.4 | -54.4 | 0 | 0 | 0 | 0 | 108.8 | H57 | H57-T100 PolarHBondContact N-O 3.22Å; H57-T100 PolarHBondContact O-N 3.38Å |
| 101 | T | 34.7 | Very low | 46.8 | Very low | 67 Ų | 67 | 137.6 Ų | 137.6 | 41% | 0.411 | 70% | 0.701 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -79.1 | 123.1 | 176 | -53.8 | 0 | 0 | 0 | 0 | 109.8 | T54 | T54-T101 HydrophobicContact CG2-CG2 3.44Å; T54-T101 VanDerWaalsContact CG2-CG2 3.44Å |
| 102 | W | 43.8 | Very low | 46.1 | Very low | 162 Ų | 162 | 135.9 Ų | 135.9 | 61% | 0.614 | 70% | 0.702 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -96.7 | 114 | 171.2 | -66.8 | 85.5 | 0 | 0 | 0 | 108.6 | L55 H57 H59 | L55-W102 PolarHBondContact O-N 3.11Å; L55-W102 VanDerWaalsContact O-O 3.11Å; H57-W102 AromaticContact CE1-CD1 3.94Å; H57-W102 AromaticContact CG-CD1 3.69Å; H57-W102 AromaticContact ND1-CD1 3.37Å; H57-W102 AromaticContact ND1-CG 3.9Å; H59-W102 AromaticContact NE2-NE1 3.67Å |
| 103 | T | 38.6 | Very low | 45.9 | Very low | 111 Ų | 111 | 134.5 Ų | 134.5 | 68% | 0.681 | 70% | 0.701 | S | S | * | * | | | trans | -95.3 | 138.7 | 175.6 | -55.8 | 0 | 0 | 0 | 0 | 110.5 | | |
| 104 | R | 49.2 | Very low | 45.1 | Very low | 114 Ų | 114 | 135.1 Ų | 135.1 | 43% | 0.43 | 70% | 0.704 | S | S | . | * | | | trans | -59.7 | 168.6 | -172.4 | -58.8 | 170.4 | -176.9 | -103 | -25.3 | 115.6 | S52 P53 | S52-R104 VanDerWaalsContact CB-CD 3.46Å; P53-R104 VanDerWaalsContact N-CZ 3.3Å; P53-R104 VanDerWaalsContact N-NE 3.19Å; P53-R104 PolarHBondContact O-NE 3.29Å; P53-R104 PolarHBondContact O-NH2 3Å |
| 105 | R | 44.1 | Very low | 44.9 | Very low | 250 Ų | 250 | 133.2 Ų | 133.2 | 94% | 0.943 | 69% | 0.694 | S | S | * | * | | | trans | -131.6 | 144.4 | 140.5 | -62.5 | -167.6 | -153.9 | -179.4 | 8.1 | 110.8 | | |
| 106 | A | 49.1 | Very low | 44.7 | Very low | 95 Ų | 95 | 135.5 Ų | 135.5 | 79% | 0.785 | 71% | 0.71 | S | S | * | * | | | trans | -64.5 | 142.9 | -177.8 | 0 | 0 | 0 | 0 | 0 | 110.8 | E108 | A106-E108 VanDerWaalsContact C-N 3.31Å; A106-E108 PolarHBondContact O-N 2.73Å |
| 107 | R | 44.8 | Very low | 44.9 | Very low | 238 Ų | 238 | 139.4 Ų | 139.4 | 90% | 0.898 | 71% | 0.713 | S | S | * | * | | | trans | -67.4 | 96.9 | 164 | -72.7 | 177.9 | 178.4 | 169.7 | -2.6 | 106 | E109 | R107-E109 VanDerWaalsContact C-N 3.26Å; R107-E109 PolarHBondContact O-N 2.96Å; R107-E109 VanDerWaalsContact O-N 3.14Å |
| 108 | E | 45.2 | Very low | 44.9 | Very low | 192 Ų | 192 | 143.3 Ų | 143.3 | 90% | 0.897 | 72% | 0.722 | S | S | * | * | | | trans | -64.6 | 106.9 | 147.7 | -87.4 | 176.4 | 169.4 | 0 | 0 | 104.9 | A106 D110 | A106-E108 VanDerWaalsContact C-N 3.31Å; A106-E108 PolarHBondContact O-N 2.73Å; E108-D110 PolarHBondContact O-N 3.19Å |
| 109 | E | 42.8 | Very low | 45.3 | Very low | 171 Ų | 171 | 146.9 Ų | 146.9 | 80% | 0.799 | 73% | 0.731 | S | S | * | * | | | trans | -42.9 | 124.5 | 154.7 | -55.5 | 175.8 | 163.3 | 0 | 0 | 107.6 | R107 | R107-E109 VanDerWaalsContact C-N 3.26Å; R107-E109 PolarHBondContact O-N 2.96Å; R107-E109 VanDerWaalsContact O-N 3.14Å |
| 110 | D | 43.2 | Very low | 45.6 | Very low | 158 Ų | 158 | 150.9 Ų | 150.9 | 85% | 0.845 | 74% | 0.743 | S | S | * | * | | | trans | 179.7 | 136.8 | 132.2 | -91.4 | -36.2 | 0 | 0 | 0 | 111.4 | E108 | E108-D110 PolarHBondContact O-N 3.19Š|
| 111 | D | 46.7 | Very low | 45.2 | Very low | 151 Ų | 151 | 154.6 Ų | 154.6 | 81% | 0.807 | 76% | 0.761 | S | S | * | * | | | trans | -42.1 | 135.2 | 178.7 | -75.7 | -56.4 | 0 | 0 | 0 | 115.5 | | |
| 112 | V | 46.7 | Very low | 45.7 | Very low | 136 Ų | 136 | 160 Ų | 160 | 82% | 0.824 | 78% | 0.778 | S | S | * | * | | | trans | -170.3 | 92.8 | 130.8 | -86.9 | 0 | 0 | 0 | 0 | 110.4 | F114 | V112-F114 PolarHBondContact O-N 3.01Š|
| 113 | D | 47.6 | Very low | 45.6 | Very low | 146 Ų | 146 | 157 Ų | 157 | 78% | 0.781 | 78% | 0.778 | S | S | * | * | | | trans | 12.1 | 92.1 | 138.1 | -143 | -4.2 | 0 | 0 | 0 | 118 | | |
| 114 | F | 39.7 | Very low | 45.9 | Very low | 194 Ų | 194 | 158.4 Ų | 158.4 | 85% | 0.851 | 78% | 0.777 | S | S | * | * | | | trans | -150.4 | 106.4 | 150.8 | -93.5 | -77.1 | 0 | 0 | 0 | 110.2 | V112 P116 | V112-F114 PolarHBondContact O-N 3.01Å; F114-P116 WeakPolarHBondContact O-CD 3.47Å |
| 115 | P | 49.2 | Very low | 45.9 | Very low | 102 Ų | 102 | 161.8 Ų | 161.8 | 66% | 0.662 | 80% | 0.803 | S | S | * | * | | | trans | -69.7 | 125.7 | 169.6 | 27.1 | -31.1 | 0 | 0 | 0 | 109.4 | K117 | P115-K117 PolarHBondContact O-N 2.89Š|
| 116 | P | 54.1 | Low | 46.1 | Very low | 130 Ų | 130 | 156.4 Ų | 156.4 | 84% | 0.844 | 79% | 0.788 | S | S | * | * | | | trans | -63.6 | 125.8 | 168.8 | 23.1 | -28.3 | 0 | 0 | 0 | 109.2 | F114 | F114-P116 WeakPolarHBondContact O-CD 3.47Š|
| 117 | K | 48.5 | Very low | 45.5 | Very low | 195 Ų | 195 | 160 Ų | 160 | 85% | 0.848 | 79% | 0.789 | S | S | * | * | | | trans | -43.5 | 139 | -171.8 | -70.9 | 169 | 175.4 | 173 | 0 | 114.9 | P115 H119 | P115-K117 PolarHBondContact O-N 2.89Å; K117-H119 PolarHBondContact O-N 3.5Å; K117-H119 VanDerWaalsContact O-N 3.15Å |
| 118 | H | 44.6 | Very low | 45.5 | Very low | 160 Ų | 160 | 154.6 Ų | 154.6 | 74% | 0.741 | 79% | 0.787 | S | S | * | * | | | trans | -39.8 | 102.9 | 167.5 | -176.5 | -84.5 | 0 | 0 | 0 | 113.9 | Q120 | H118-Q120 WeakPolarHBondContact ND1-CG 3.48Å; H118-Q120 PolarHBondContact O-N 3.04Å |
| 119 | H | 49 | Very low | 45.3 | Very low | 188 Ų | 188 | 150.1 Ų | 150.1 | 87% | 0.87 | 77% | 0.774 | S | S | * | * | | | trans | -77.8 | 107 | 164.3 | -84.1 | 113 | 0 | 0 | 0 | 109 | K117 N121 | K117-H119 PolarHBondContact O-N 3.5Å; K117-H119 VanDerWaalsContact O-N 3.15Å; H119-N121 PolarHBondContact O-N 2.95Å |
| 120 | Q | 46 | Very low | 45 | Very low | 140 Ų | 140 | 148 Ų | 148 | 65% | 0.654 | 77% | 0.774 | S | S | * | * | | | trans | -58.9 | 107.3 | 173.7 | -74.8 | 179.3 | -19.7 | 0 | 0 | 109.8 | H118 K122 | H118-Q120 WeakPolarHBondContact ND1-CG 3.48Å; H118-Q120 PolarHBondContact O-N 3.04Å; Q120-K122 VanDerWaalsContact C-N 3.31Å; Q120-K122 PolarHBondContact O-N 3.13Å; Q120-K122 VanDerWaalsContact O-N 3.11Å |
| 121 | N | 42 | Very low | 44.9 | Very low | 147 Ų | 147 | 148.7 Ų | 148.7 | 79% | 0.786 | 77% | 0.772 | S | S | * | * | | | trans | -77.5 | 87.4 | 163.5 | -159.9 | -17 | 0 | 0 | 0 | 107.1 | H119 | H119-N121 PolarHBondContact O-N 2.95Š|
| 122 | K | 43.8 | Very low | 44.6 | Very low | 179 Ų | 179 | 146.2 Ų | 146.2 | 78% | 0.778 | 77% | 0.772 | S | S | * | * | | | trans | -101.6 | 87.6 | 165.3 | -80.6 | -171.1 | 176.2 | -177.8 | 0 | 108.3 | Q120 | Q120-K122 VanDerWaalsContact C-N 3.31Å; Q120-K122 PolarHBondContact O-N 3.13Å; Q120-K122 VanDerWaalsContact O-N 3.11Å |
| 123 | T | 43.7 | Very low | 44.4 | Very low | 99 Ų | 99 | 146 Ų | 146 | 61% | 0.607 | 77% | 0.766 | S | S | * | * | | | trans | -31.4 | 156.9 | 151.8 | -19.4 | 0 | 0 | 0 | 0 | 113.3 | | |
| 124 | E | 44.4 | Very low | 43.9 | Very low | 141 Ų | 141 | 145 Ų | 145 | 66% | 0.659 | 77% | 0.766 | S | S | * | * | | | trans | 87.6 | 69.6 | 151.4 | -70.2 | 175.4 | -148.4 | 0 | 0 | 118.2 | H126 | E124-H126 WeakPolarHBondContact CB-NE2 3.44Å; E124-H126 WeakPolarHBondContact CG-NE2 3.26Å; E124-H126 IonicContact OE2-CD2 3.79Å; E124-H126 IonicContact OE2-CE1 3.58Å; E124-H126 IonicContact OE2-NE2 2.73Å; E124-H126 PolarHBondContact OE2-NE2 2.88Å |
| 125 | L | 49.1 | Very low | 44.2 | Very low | 186 Ų | 186 | 141.2 Ų | 141.2 | 97% | 0.974 | 76% | 0.763 | S | S | * | * | | | trans | -90.7 | 96.7 | 142.1 | -88.6 | 166.9 | 0 | 0 | 0 | 108.6 | | |
| 126 | H | 48.3 | Very low | 43.8 | Very low | 136 Ų | 136 | 144.8 Ų | 144.8 | 63% | 0.63 | 78% | 0.775 | S | S | * | * | | | trans | -59.7 | 154.8 | 174.9 | -74.3 | -108.1 | 0 | 0 | 0 | 111.9 | E124 | E124-H126 WeakPolarHBondContact CB-NE2 3.44Å; E124-H126 WeakPolarHBondContact CG-NE2 3.26Å; E124-H126 IonicContact OE2-CD2 3.79Å; E124-H126 IonicContact OE2-CE1 3.58Å; E124-H126 IonicContact OE2-NE2 2.73Å; E124-H126 PolarHBondContact OE2-NE2 2.88Å |
| 127 | Q | 35.1 | Very low | 43 | Very low | 172 Ų | 172 | 145 Ų | 145 | 80% | 0.804 | 77% | 0.774 | S | S | * | * | | | trans | -53.2 | 153.2 | -175.7 | -58.7 | 164.7 | -9.2 | 0 | 0 | 114.5 | | |
| 128 | S | 45.5 | Very low | 42.4 | Very low | 124 Ų | 124 | 151 Ų | 151 | 87% | 0.867 | 79% | 0.792 | S | S | * | * | | | trans | -143.2 | 90.7 | 151.6 | -53.9 | 0 | 0 | 0 | 0 | 108.6 | | |
| 129 | P | 40.2 | Very low | 42.3 | Very low | 97 Ų | 97 | 150.5 Ų | 150.5 | 63% | 0.63 | 79% | 0.794 | S | S | * | * | | | trans | -84.3 | 125 | 172.2 | 28.1 | -19 | 0 | 0 | 0 | 110 | | |
| 130 | T | 38 | Very low | 42 | Very low | 128 Ų | 128 | 148.5 Ų | 148.5 | 79% | 0.785 | 79% | 0.79 | S | S | * | * | | | trans | 62.2 | 111.2 | 134.3 | -42.6 | 0 | 0 | 0 | 0 | 118.2 | | |
| 131 | Q | 40.3 | Very low | 41.7 | Very low | 171 Ų | 171 | 149 Ų | 149 | 80% | 0.799 | 80% | 0.798 | S | S | * | * | | | | -165.6 | 114.4 | 110.8 | -139.1 | 168.9 | -28.7 | 0 | 0 | 111.2 | | |
| 132 | A | 40.5 | Very low | 41.7 | Very low | 99 Ų | 99 | 149.1 Ų | 149.1 | 82% | 0.818 | 80% | 0.798 | S | S | * | * | | | trans | -73.9 | 125.4 | 158.5 | 0 | 0 | 0 | 0 | 0 | 107.7 | | |
| 133 | N | 42.8 | Very low | 41.6 | Very low | 132 Ų | 132 | 147.3 Ų | 147.3 | 71% | 0.706 | 80% | 0.8 | S | S | * | * | | | trans | -137.1 | 108.4 | 161.9 | -145 | 16.2 | 0 | 0 | 0 | 110 | | |
| 134 | V | 37.6 | Very low | 41.4 | Very low | 126 Ų | 126 | 150.5 Ų | 150.5 | 76% | 0.764 | 81% | 0.812 | S | S | * | * | | | trans | -1 | 121 | 161 | -76.4 | 0 | 0 | 0 | 0 | 118.9 | | |
| 135 | S | 44.9 | Very low | 41.2 | Very low | 114 Ų | 114 | 151.1 Ų | 151.1 | 80% | 0.797 | 82% | 0.823 | S | S | * | * | | | trans | -97 | 99.3 | 149.4 | -62.8 | 0 | 0 | 0 | 0 | 108.2 | T137 | S135-T137 PolarHBondContact O-N 3.23Š|
| 136 | L | 40.6 | Very low | 40.6 | Very low | 176 Ų | 176 | 148.5 Ų | 148.5 | 92% | 0.921 | 81% | 0.812 | S | S | * | * | | | trans | -70.2 | 104.8 | 168 | -169.7 | 79.8 | 0 | 0 | 0 | 107.7 | | |
| 137 | T | 38.1 | Very low | 40 | Very low | 134 Ų | 134 | 149.5 Ų | 149.5 | 82% | 0.822 | 83% | 0.827 | S | S | * | * | | | trans | -83 | 112.9 | 175.9 | 23.5 | 0 | 0 | 0 | 0 | 110.8 | S135 | S135-T137 PolarHBondContact O-N 3.23Š|
| 138 | R | 36.2 | Very low | 40.4 | Very low | 321 Ų | 321 | 147.5 Ų | 147.5 | 100% | 1.211 | 83% | 0.829 | S | S | * | * | | | trans | -149.3 | 0 | 139.5 | -109.7 | -175.7 | -178.9 | 175.7 | 1.1 | 109.9 | | |