| 1 | M | 35.7 | Very low | 41 | Very low | 215 Ų | 215 | 184.1 Ų | 184.1 | 100% | 1.059 | 83% | 0.826 | S | S | * | * | | | | 0 | 97 | 0 | -176.7 | 174 | 173.4 | 0 | 0 | 108.3 | | |
| 2 | I | 37.4 | Very low | 42.1 | Very low | 144 Ų | 144 | 185.3 Ų | 185.3 | 74% | 0.738 | 83% | 0.834 | S | S | * | * | | | trans | -135.2 | 125.2 | 163.4 | -64.5 | -178.2 | 0 | 0 | 0 | 106.4 | Y4 | I2-Y4 HydrophobicContact CG2-CD2 3.5Å; I2-Y4 VanDerWaalsContact CG2-CD2 3.5Å; I2-Y4 HydrophobicContact CG2-CE2 3.16Å |
| 3 | Q | 34.4 | Very low | 42.9 | Very low | 155 Ų | 155 | 181.6 Ų | 181.6 | 72% | 0.724 | 83% | 0.827 | S | S | * | * | | | trans | -94 | 105 | -172 | -66.8 | 173.7 | -20.7 | 0 | 0 | 109.3 | | |
| 4 | Y | 40.8 | Very low | 43.2 | Very low | 216 Ų | 216 | 177.6 Ų | 177.6 | 85% | 0.847 | 80% | 0.803 | S | S | * | * | | | trans | -130.9 | 61 | 166.2 | -67.6 | -67.7 | 0 | 0 | 0 | 109.9 | I2 | I2-Y4 HydrophobicContact CG2-CD2 3.5Å; I2-Y4 VanDerWaalsContact CG2-CD2 3.5Å; I2-Y4 HydrophobicContact CG2-CE2 3.16Å |
| 5 | R | 40.8 | Very low | 43.6 | Very low | 242 Ų | 242 | 169.4 Ų | 169.4 | 91% | 0.913 | 78% | 0.779 | S | S | * | * | | | trans | -112.6 | 82.8 | 164.9 | -83.8 | -172.2 | 177.1 | -164.9 | 0.1 | 108.2 | | |
| 6 | R | 39.3 | Very low | 44.4 | Very low | 237 Ų | 237 | 167.7 Ų | 167.7 | 89% | 0.894 | 77% | 0.772 | S | S | * | * | | | trans | 169 | 104.5 | 163.3 | -99.8 | 166.1 | -155.7 | -137 | 6 | 106.1 | | |
| 7 | V | 45.8 | Very low | 45.1 | Very low | 134 Ų | 134 | 167.2 Ų | 167.2 | 81% | 0.812 | 78% | 0.777 | S | S | * | * | S | Bend | trans | 172 | 135.8 | 141.7 | 177.3 | 0 | 0 | 0 | 0 | 103.5 | | |
| 8 | L | 47.6 | Very low | 45.5 | Very low | 129 Ų | 129 | 164.9 Ų | 164.9 | 68% | 0.675 | 77% | 0.767 | S | S | * | * | | | trans | 89.4 | 40.5 | -177.4 | -45.2 | 175.7 | 0 | 0 | 0 | 116.3 | | |
| 9 | Q | 42.5 | Very low | 45.9 | Very low | 184 Ų | 184 | 163.5 Ų | 163.5 | 86% | 0.86 | 76% | 0.758 | S | S | * | * | S | Bend | trans | -102.9 | 129.9 | 142.3 | -94.5 | 174.4 | -9.1 | 0 | 0 | 106.2 | | |
| 10 | Q | 44.1 | Very low | 46.3 | Very low | 185 Ų | 185 | 162.5 Ų | 162.5 | 86% | 0.864 | 76% | 0.756 | S | S | * | * | S | Bend | trans | 82.6 | 56 | 165.8 | -49.7 | -171 | -9.9 | 0 | 0 | 119.3 | | |
| 11 | R | 42.4 | Very low | 46.7 | Very low | 184 Ų | 184 | 160.1 Ų | 160.1 | 69% | 0.694 | 76% | 0.755 | S | S | * | * | | | trans | -135.8 | 103.6 | 145 | -80.2 | -163.8 | 177.7 | -155.3 | -1.8 | 109.5 | D13 Y14 | R11-D13 PolarHBondContact O-N 2.93Å; R11-Y14 HydrophobicContact CB-CD2 4.1Å; R11-Y14 HydrophobicContact CB-CE2 3.82Å |
| 12 | E | 54.3 | Low | 47.6 | Very low | 199 Ų | 199 | 155.1 Ų | 155.1 | 93% | 0.93 | 74% | 0.737 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -69.9 | -1.1 | 171.4 | -73.7 | 169.7 | 157.1 | 0 | 0 | 112.4 | | |
| 13 | D | 52.8 | Low | 48.7 | Very low | 137 Ų | 137 | 153.7 Ų | 153.7 | 73% | 0.733 | 73% | 0.734 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -94.7 | 11 | -172.2 | -58.3 | -37 | 0 | 0 | 0 | 115.1 | R11 A15 | R11-D13 PolarHBondContact O-N 2.93Å; D13-A15 PolarHBondContact O-N 3.32Å |
| 14 | Y | 47.4 | Very low | 49.8 | Very low | 125 Ų | 125 | 152.3 Ų | 152.3 | 49% | 0.49 | 74% | 0.736 | S | S | . | * | | | trans | -79.8 | 105.2 | 173.2 | -74.2 | -74.7 | 0 | 0 | 0 | 109.4 | R11 E16 | R11-Y14 HydrophobicContact CB-CD2 4.1Å; R11-Y14 HydrophobicContact CB-CE2 3.82Å; Y14-E16 PolarHBondContact O-N 3.07Å |
| 15 | A | 48.8 | Very low | 50.2 | Low | 55 Ų | 55 | 149.6 Ų | 149.6 | 46% | 0.455 | 73% | 0.725 | S | S | . | * | | | trans | -45.5 | 136.8 | 166.2 | 0 | 0 | 0 | 0 | 0 | 109.1 | D13 D17 Q18 | D13-A15 PolarHBondContact O-N 3.32Å; A15-D17 PolarHBondContact O-N 3.45Å; A15-Q18 PolarHBondContact O-N 2.89Å |
| 16 | E | 56.7 | Low | 50.7 | Low | 142 Ų | 142 | 143.1 Ų | 143.1 | 66% | 0.664 | 71% | 0.708 | S | S | * | * | G | 310 helix | trans | -55.6 | -25.5 | -173.1 | -130.1 | 158.3 | -173.2 | 0 | 0 | 113 | Y14 Q18 K19 | Y14-E16 PolarHBondContact O-N 3.07Å; E16-Q18 VanDerWaalsContact C-N 3.28Å; E16-Q18 PolarHBondContact O-N 3.43Å; E16-K19 HydrophobicContact CG-CD 4.05Å; E16-K19 VanDerWaalsContact CG-CE 3.47Å; E16-K19 WeakPolarHBondContact O-CG 3.4Å; E16-K19 PolarHBondContact O-N 2.94Å; E16-K19 IonicContact OE1-NZ 2.84Å; E16-K19 PolarHBondContact OE1-NZ 3.27Å |
| 17 | D | 56.5 | Low | 51.4 | Low | 160 Ų | 160 | 137.5 Ų | 137.5 | 86% | 0.856 | 70% | 0.696 | S | S | * | * | G | 310 helix | trans | -74.8 | -9 | 177.7 | -49.6 | -30.2 | 0 | 0 | 0 | 114.3 | A15 | A15-D17 PolarHBondContact O-N 3.45Š|
| 18 | Q | 51.9 | Low | 51.7 | Low | 126 Ų | 126 | 141.5 Ų | 141.5 | 59% | 0.589 | 70% | 0.698 | S | S | * | * | G | 310 helix | trans | -108.5 | 12 | 177.5 | -65.9 | -162.5 | -9.9 | 0 | 0 | 113.4 | A15 E16 I20 | A15-Q18 PolarHBondContact O-N 2.89Å; E16-Q18 VanDerWaalsContact C-N 3.28Å; E16-Q18 PolarHBondContact O-N 3.43Å; Q18-I20 VanDerWaalsContact C-N 3.3Å; Q18-I20 PolarHBondContact O-N 2.79Å |
| 19 | K | 53 | Low | 51.9 | Low | 138 Ų | 138 | 139 Ų | 139 | 60% | 0.6 | 69% | 0.691 | S | S | * | * | | | trans | -66.1 | 90.3 | 171.3 | -70.8 | 176.7 | 178.4 | 171.1 | 0 | 109.2 | E16 P21 | E16-K19 HydrophobicContact CG-CD 4.05Å; E16-K19 VanDerWaalsContact CG-CE 3.47Å; E16-K19 WeakPolarHBondContact O-CG 3.4Å; E16-K19 PolarHBondContact O-N 2.94Å; E16-K19 IonicContact OE1-NZ 2.84Å; E16-K19 PolarHBondContact OE1-NZ 3.27Å; K19-P21 WeakPolarHBondContact O-CD 3.45Å |
| 20 | I | 54 | Low | 52.4 | Low | 142 Ų | 142 | 134.1 Ų | 134.1 | 73% | 0.728 | 67% | 0.668 | S | S | * | * | | | trans | -64.7 | 123.5 | 169.1 | -58.9 | 173.2 | 0 | 0 | 0 | 106.7 | Q18 V22 | Q18-I20 VanDerWaalsContact C-N 3.3Å; Q18-I20 PolarHBondContact O-N 2.79Å; I20-V22 PolarHBondContact O-N 2.91Å |
| 21 | P | 54.8 | Low | 52.7 | Low | 113 Ų | 113 | 133 Ų | 133 | 73% | 0.734 | 67% | 0.668 | S | S | * | * | | | trans | -65.1 | 104.5 | 173.7 | 25.6 | -31.3 | 0 | 0 | 0 | 108.4 | K19 V23 | K19-P21 WeakPolarHBondContact O-CD 3.45Å; P21-V23 PolarHBondContact O-N 2.76Å |
| 22 | V | 54.5 | Low | 52.9 | Low | 110 Ų | 110 | 131.7 Ų | 131.7 | 67% | 0.667 | 67% | 0.67 | S | S | * | * | | | trans | -77.6 | 101.8 | 169.2 | 179.2 | 0 | 0 | 0 | 0 | 106.6 | I20 V24 | I20-V22 PolarHBondContact O-N 2.91Å; V22-V24 HydrophobicContact CG1-CG2 4.37Å; V22-V24 PolarHBondContact O-N 2.83Å |
| 23 | V | 60.3 | Low | 52.2 | Low | 114 Ų | 114 | 128.2 Ų | 128.2 | 69% | 0.691 | 66% | 0.658 | S | S | * | * | | | trans | -72.8 | 105.2 | 168 | -179.6 | 0 | 0 | 0 | 0 | 106.9 | P21 W25 | P21-V23 PolarHBondContact O-N 2.76Å; V23-W25 PolarHBondContact O-N 2.75Å |
| 24 | V | 56.8 | Low | 52 | Low | 127 Ų | 127 | 128.9 Ų | 128.9 | 77% | 0.77 | 65% | 0.654 | S | S | * | * | | | trans | -74.3 | 108.1 | 168.4 | -179.9 | 0 | 0 | 0 | 0 | 106.7 | V22 | V22-V24 HydrophobicContact CG1-CG2 4.37Å; V22-V24 PolarHBondContact O-N 2.83Å |
| 25 | W | 50.6 | Low | 52 | Low | 159 Ų | 159 | 129 Ų | 129 | 60% | 0.602 | 67% | 0.668 | S | S | * | * | | | trans | -82.9 | 122.6 | 172.3 | -152.1 | -69.3 | 0 | 0 | 0 | 108.3 | V23 D27 | V23-W25 PolarHBondContact O-N 2.75Å; W25-D27 PolarHBondContact O-N 3.27Å |
| 26 | D | 49.6 | Very low | 51.9 | Low | 105 Ų | 105 | 130.1 Ų | 130.1 | 56% | 0.561 | 67% | 0.673 | S | S | * | * | | | trans | -84.4 | 100.6 | 175.5 | -156.5 | -7.1 | 0 | 0 | 0 | 108.7 | Y28 S29 | D26-Y28 PolarHBondContact O-N 3.49Å; D26-S29 PolarHBondContact O-N 3.32Å; D26-S29 VanDerWaalsContact O-N 3.1Å; D26-S29 PolarHBondContact O-OG 2.85Å |
| 27 | D | 55.2 | Low | 51.5 | Low | 120 Ų | 120 | 128.6 Ų | 128.6 | 64% | 0.642 | 67% | 0.673 | S | S | * | * | G | 310 helix | trans | -57.3 | -17.2 | -179.9 | -83.3 | -16.1 | 0 | 0 | 0 | 112.8 | W25 S29 Q30 | W25-D27 PolarHBondContact O-N 3.27Å; D27-S29 PolarHBondContact O-N 3.27Å; D27-Q30 PolarHBondContact OD1-NE2 3.14Å |
| 28 | Y | 51.6 | Low | 51 | Low | 218 Ų | 218 | 131.7 Ų | 131.7 | 86% | 0.855 | 67% | 0.673 | S | S | * | * | G | 310 helix | trans | -71.1 | -13 | 177.4 | -110.4 | -90.5 | 0 | 0 | 0 | 114.7 | D26 | D26-Y28 PolarHBondContact O-N 3.49Š|
| 29 | S | 51.4 | Low | 51.2 | Low | 75 Ų | 75 | 130.6 Ų | 130.6 | 52% | 0.524 | 67% | 0.671 | S | S | . | * | G | 310 helix | trans | -108.6 | 7.2 | -175.7 | 54 | 0 | 0 | 0 | 0 | 114.3 | D26 D27 N31 | D26-S29 PolarHBondContact O-N 3.32Å; D26-S29 VanDerWaalsContact O-N 3.1Å; D26-S29 PolarHBondContact O-OG 2.85Å; D27-S29 PolarHBondContact O-N 3.27Å; S29-N31 VanDerWaalsContact C-N 3.26Å; S29-N31 PolarHBondContact O-N 3.03Å |
| 30 | Q | 52.8 | Low | 51 | Low | 83 Ų | 83 | 126 Ų | 126 | 39% | 0.388 | 66% | 0.663 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -74.9 | -6.1 | -177.1 | -69.9 | -163.5 | -0.9 | 0 | 0 | 115.4 | D27 F34 | D27-Q30 PolarHBondContact OD1-NE2 3.14Å; Q30-F34 HydrophobicContact CB-CE2 4.49Å |
| 31 | N | 51.1 | Low | 51.1 | Low | 160 Ų | 160 | 125.2 Ų | 125.2 | 86% | 0.856 | 67% | 0.667 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -92.2 | -6.9 | -177.6 | -69.1 | -16.8 | 0 | 0 | 0 | 114 | S29 | S29-N31 VanDerWaalsContact C-N 3.26Å; S29-N31 PolarHBondContact O-N 3.03Å |
| 32 | E | 46.4 | Very low | 50.9 | Low | 158 Ų | 158 | 128.4 Ų | 128.4 | 74% | 0.738 | 67% | 0.672 | S | S | * | * | S | Bend | trans | -128.9 | 105.8 | -175.4 | -65.8 | -177.4 | -178 | 0 | 0 | 110.2 | | |
| 33 | N | 40.6 | Very low | 50.6 | Low | 126 Ų | 126 | 125.2 Ų | 125.2 | 67% | 0.674 | 66% | 0.657 | S | S | * | * | | | trans | 70.9 | 69.5 | 159.4 | -56.4 | -39.6 | 0 | 0 | 0 | 117.7 | T35 | N33-T35 PolarHBondContact O-N 3.02Š|
| 34 | F | 47.6 | Very low | 50 | Low | 150 Ų | 150 | 129 Ų | 129 | 66% | 0.658 | 66% | 0.66 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -59.2 | 5.7 | 156.9 | -90.5 | -86.5 | 0 | 0 | 0 | 115 | Q30 | Q30-F34 HydrophobicContact CB-CE2 4.49Š|
| 35 | T | 48.7 | Very low | 49.9 | Very low | 128 Ų | 128 | 132.4 Ų | 132.4 | 79% | 0.785 | 66% | 0.659 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -102.8 | -2.7 | -174 | 42.8 | 0 | 0 | 0 | 0 | 114.4 | N33 | N33-T35 PolarHBondContact O-N 3.02Š|
| 36 | S | 45.1 | Very low | 49.9 | Very low | 78 Ų | 78 | 131.8 Ų | 131.8 | 55% | 0.545 | 67% | 0.668 | S | S | . | * | | | trans | -142.2 | 55.3 | -179.1 | -178.1 | 0 | 0 | 0 | 0 | 112.7 | R38 | S36-R38 PolarHBondContact O-N 3.1Š|
| 37 | T | 48 | Very low | 49.9 | Very low | 110 Ų | 110 | 136 Ų | 136 | 68% | 0.675 | 68% | 0.681 | S | S | * | * | | | trans | -71.2 | 84.1 | 159.7 | -39.5 | 0 | 0 | 0 | 0 | 107.8 | L39 | T37-L39 PolarHBondContact O-N 3.16Š|
| 38 | R | 48 | Very low | 49.6 | Very low | 225 Ų | 225 | 136.2 Ų | 136.2 | 85% | 0.849 | 69% | 0.687 | S | S | * | * | | | trans | -66.2 | 92.7 | 163.6 | -77.3 | -173.9 | 179.5 | -170 | 0.2 | 106.4 | S36 G40 | S36-R38 PolarHBondContact O-N 3.1Å; R38-G40 PolarHBondContact O-N 3.11Å |
| 39 | L | 55.7 | Low | 49.4 | Very low | 103 Ų | 103 | 135.3 Ų | 135.3 | 54% | 0.539 | 69% | 0.688 | S | S | . | * | | | trans | -51.2 | 112.5 | 163.1 | -68.9 | 169.3 | 0 | 0 | 0 | 106.2 | T37 A43 W45 | T37-L39 PolarHBondContact O-N 3.16Å; L39-A43 HydrophobicContact CB-CB 3.99Å; L39-A43 HydrophobicContact CD2-CB 3.96Å; L39-W45 HydrophobicContact CD2-CZ2 3.93Å |
| 40 | G | 48.3 | Very low | 49.5 | Very low | 42 Ų | 42 | 140.9 Ų | 140.9 | 43% | 0.433 | 71% | 0.706 | S | S | . | * | | | trans | -56.5 | 157.3 | 175 | 0 | 0 | 0 | 0 | 0 | 110 | R38 E42 A43 | R38-G40 PolarHBondContact O-N 3.11Å; G40-E42 PolarHBondContact O-N 2.72Å; G40-A43 PolarHBondContact O-N 3.04Å |
| 41 | P | 55.3 | Low | 49.2 | Very low | 125 Ų | 125 | 145.1 Ų | 145.1 | 81% | 0.812 | 73% | 0.725 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -59.1 | -7.5 | -178 | 23.3 | -32.7 | 0 | 0 | 0 | 114.2 | Y44 | P41-Y44 WeakPolarHBondContact O-CE2 3.44Š|
| 42 | E | 51.3 | Low | 49.4 | Very low | 181 Ų | 181 | 145.8 Ų | 145.8 | 85% | 0.846 | 72% | 0.723 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -102.3 | 5 | 177.5 | -69.3 | -176.8 | 151.3 | 0 | 0 | 114.6 | G40 Y44 | G40-E42 PolarHBondContact O-N 2.72Å; E42-Y44 PolarHBondContact O-N 3.01Å |
| 43 | A | 48.6 | Very low | 50 | Low | 43 Ų | 43 | 144 Ų | 144 | 36% | 0.355 | 73% | 0.725 | S | S | . | * | | | trans | -76.6 | 58.6 | 171.1 | 0 | 0 | 0 | 0 | 0 | 111.1 | L39 G40 W45 | L39-A43 HydrophobicContact CB-CB 3.99Å; L39-A43 HydrophobicContact CD2-CB 3.96Å; G40-A43 PolarHBondContact O-N 3.04Å; A43-W45 VanDerWaalsContact C-N 3.29Å; A43-W45 PolarHBondContact O-N 3.43Å |
| 44 | Y | 46.8 | Very low | 50.6 | Low | 192 Ų | 192 | 147 Ų | 147 | 75% | 0.753 | 73% | 0.733 | S | S | * | * | | | trans | -74 | 89.6 | 164.4 | -75.1 | -85.6 | 0 | 0 | 0 | 107.9 | P41 E42 N46 | P41-Y44 WeakPolarHBondContact O-CE2 3.44Å; E42-Y44 PolarHBondContact O-N 3.01Å; Y44-N46 VanDerWaalsContact C-N 3.34Å; Y44-N46 PolarHBondContact O-N 3.43Å |
| 45 | W | 55.4 | Low | 50.7 | Low | 200 Ų | 200 | 151.9 Ų | 151.9 | 76% | 0.758 | 75% | 0.747 | S | S | * | * | | | trans | -66 | 103.6 | 157 | -59.7 | -13.7 | 0 | 0 | 0 | 106.1 | L39 A43 K47 | L39-W45 HydrophobicContact CD2-CZ2 3.93Å; A43-W45 VanDerWaalsContact C-N 3.29Å; A43-W45 PolarHBondContact O-N 3.43Å; W45-K47 PolarHBondContact O-N 3.39Å |
| 46 | N | 51.1 | Low | 50.7 | Low | 146 Ų | 146 | 148.6 Ų | 148.6 | 78% | 0.781 | 74% | 0.739 | S | S | * | * | | | trans | -60.1 | 86.2 | 166.1 | -85.8 | -30 | 0 | 0 | 0 | 107.9 | Y44 T48 | Y44-N46 VanDerWaalsContact C-N 3.34Å; Y44-N46 PolarHBondContact O-N 3.43Å; N46-T48 PolarHBondContact O-N 3.2Å |
| 47 | K | 49.6 | Very low | 50.6 | Low | 192 Ų | 192 | 152 Ų | 152 | 84% | 0.835 | 75% | 0.75 | S | S | * | * | | | trans | -81.7 | 59.5 | 173.8 | -157 | -177 | -174.6 | -172 | 0 | 108 | W45 F49 | W45-K47 PolarHBondContact O-N 3.39Å; K47-F49 PolarHBondContact O-N 2.83Å |
| 48 | T | 47.2 | Very low | 50.7 | Low | 126 Ų | 126 | 154.1 Ų | 154.1 | 77% | 0.773 | 76% | 0.758 | S | S | * | * | | | trans | -89.2 | 69.1 | 161.7 | 37.8 | 0 | 0 | 0 | 0 | 107.8 | N46 | N46-T48 PolarHBondContact O-N 3.2Š|
| 49 | F | 48.2 | Very low | 50.7 | Low | 199 Ų | 199 | 153.5 Ų | 153.5 | 87% | 0.873 | 76% | 0.756 | S | S | * | * | | | trans | -111.7 | 53 | 165.5 | -122.5 | -83.9 | 0 | 0 | 0 | 107.6 | K47 | K47-F49 PolarHBondContact O-N 2.83Š|
| 50 | E | 53.5 | Low | 50.2 | Low | 191 Ų | 191 | 154.9 Ų | 154.9 | 89% | 0.893 | 77% | 0.768 | S | S | * | * | | | trans | -136.1 | 60.6 | 169.9 | -73.3 | -157.9 | 174.6 | 0 | 0 | 108.9 | | |
| 51 | E | 46.5 | Very low | 50.3 | Low | 172 Ų | 172 | 160 Ų | 160 | 80% | 0.804 | 78% | 0.784 | S | S | * | * | | | trans | -138.4 | 93.7 | 154 | -162 | 167.2 | -168.8 | 0 | 0 | 107.7 | | |
| 52 | E | 55.2 | Low | 49.5 | Very low | 174 Ų | 174 | 159 Ų | 159 | 81% | 0.813 | 78% | 0.78 | S | S | * | * | | | trans | -53.9 | 133.4 | 164.4 | -76.1 | -166.4 | 147.9 | 0 | 0 | 108.3 | K54 | E52-K54 PolarHBondContact O-N 3.02Š|
| 53 | P | 58.6 | Low | 49.1 | Very low | 120 Ų | 120 | 155.3 Ų | 155.3 | 78% | 0.779 | 77% | 0.772 | S | S | * | * | | | trans | -63.5 | 103.6 | 168.8 | 25.8 | -30.5 | 0 | 0 | 0 | 107.3 | R55 | P53-R55 PolarHBondContact O-N 2.89Š|
| 54 | K | 53.6 | Low | 48.5 | Very low | 191 Ų | 191 | 163 Ų | 163 | 83% | 0.83 | 80% | 0.8 | S | S | * | * | | | trans | -47 | 112.3 | 169 | -74 | 176.8 | -179.3 | 166.1 | 0 | 106.9 | E52 G56 | E52-K54 PolarHBondContact O-N 3.02Å; K54-G56 PolarHBondContact O-N 2.93Å |
| 55 | R | 50.9 | Low | 48.2 | Very low | 251 Ų | 251 | 156.9 Ų | 156.9 | 95% | 0.947 | 80% | 0.795 | S | S | * | * | | | trans | -53.9 | 103.7 | 175.2 | -86.7 | -169.5 | 177 | -158.6 | 1.1 | 107.9 | P53 N57 | P53-R55 PolarHBondContact O-N 2.89Å; R55-N57 PolarHBondContact O-N 3.18Å |
| 56 | G | 48.1 | Very low | 47.3 | Very low | 60 Ų | 60 | 155.8 Ų | 155.8 | 62% | 0.619 | 80% | 0.798 | S | S | * | * | | | trans | -55.9 | 133.7 | 170.8 | 0 | 0 | 0 | 0 | 0 | 109.3 | K54 N58 | K54-G56 PolarHBondContact O-N 2.93Å; G56-N58 PolarHBondContact O-N 2.82Å |
| 57 | N | 42.9 | Very low | 47 | Very low | 148 Ų | 148 | 152.7 Ų | 152.7 | 79% | 0.791 | 79% | 0.793 | S | S | * | * | | | trans | -66.4 | 83.6 | -168.7 | -152 | 8 | 0 | 0 | 0 | 111.2 | R55 R59 | R55-N57 PolarHBondContact O-N 3.18Å; N57-R59 VanDerWaalsContact C-N 3.29Å; N57-R59 PolarHBondContact O-N 3.38Å |
| 58 | N | 49.6 | Very low | 46.8 | Very low | 156 Ų | 156 | 150.1 Ų | 150.1 | 83% | 0.834 | 79% | 0.789 | S | S | * | * | | | trans | -76.6 | 85.9 | 172.7 | -75.4 | -11.7 | 0 | 0 | 0 | 109.1 | G56 V60 | G56-N58 PolarHBondContact O-N 2.82Å; N58-V60 PolarHBondContact O-N 2.83Å |
| 59 | R | 48.7 | Very low | 46.6 | Very low | 212 Ų | 212 | 154.1 Ų | 154.1 | 80% | 0.8 | 80% | 0.796 | S | S | * | * | | | trans | -47.5 | 128 | 163.9 | -81.8 | 179.9 | 168.3 | 177.5 | -3.6 | 109.2 | N57 I61 | N57-R59 VanDerWaalsContact C-N 3.29Å; N57-R59 PolarHBondContact O-N 3.38Å; R59-I61 PolarHBondContact O-N 2.92Å; R59-I61 VanDerWaalsContact O-N 3.07Å |
| 60 | V | 45.4 | Very low | 46.2 | Very low | 132 Ų | 132 | 147.5 Ų | 147.5 | 80% | 0.8 | 78% | 0.783 | S | S | * | * | | | trans | -55.8 | 108.2 | 170 | 177.8 | 0 | 0 | 0 | 0 | 108.2 | N58 | N58-V60 PolarHBondContact O-N 2.83Š|
| 61 | I | 49.4 | Very low | 45.7 | Very low | 148 Ų | 148 | 147.8 Ų | 147.8 | 76% | 0.759 | 78% | 0.782 | S | S | * | * | | | trans | -115 | 92.6 | 164.5 | -53.1 | 173.6 | 0 | 0 | 0 | 105.4 | R59 | R59-I61 PolarHBondContact O-N 2.92Å; R59-I61 VanDerWaalsContact O-N 3.07Å |
| 62 | S | 38.6 | Very low | 45.7 | Very low | 106 Ų | 106 | 148 Ų | 148 | 74% | 0.741 | 78% | 0.78 | S | S | * | * | | | trans | -77.4 | 133.4 | 158.1 | -61.8 | 0 | 0 | 0 | 0 | 107.6 | | |
| 63 | P | 43.5 | Very low | 45.3 | Very low | 103 Ų | 103 | 143.9 Ų | 143.9 | 67% | 0.669 | 77% | 0.768 | S | S | * | * | | | trans | -131.1 | 113.3 | 140.3 | 26.3 | -9.1 | 0 | 0 | 0 | 109.1 | G65 | P63-G65 VanDerWaalsContact C-N 3.3Å; P63-G65 PolarHBondContact O-N 2.96Å |
| 64 | Q | 36.5 | Very low | 44.8 | Very low | 205 Ų | 205 | 147.1 Ų | 147.1 | 96% | 0.958 | 78% | 0.778 | S | S | * | * | | | trans | -44.8 | 102 | 145.3 | -165.3 | 86.7 | 13.8 | 0 | 0 | 107.2 | | |
| 65 | G | 38.8 | Very low | 44.4 | Very low | 62 Ų | 62 | 145 Ų | 145 | 64% | 0.639 | 78% | 0.776 | S | S | * | * | | | trans | -171 | 52.8 | -165.8 | 0 | 0 | 0 | 0 | 0 | 112.5 | P63 | P63-G65 VanDerWaalsContact C-N 3.3Å; P63-G65 PolarHBondContact O-N 2.96Å |
| 66 | Q | 38 | Very low | 44 | Very low | 177 Ų | 177 | 139.7 Ų | 139.7 | 83% | 0.827 | 76% | 0.762 | S | S | * | * | | | trans | 9.1 | 113.1 | 148.1 | -162.1 | 178.9 | -4.2 | 0 | 0 | 117.4 | | |
| 67 | A | 45.2 | Very low | 43.5 | Very low | 81 Ų | 81 | 142.7 Ų | 142.7 | 67% | 0.669 | 77% | 0.773 | S | S | * | * | | | trans | -156.8 | 93.5 | 148.9 | 0 | 0 | 0 | 0 | 0 | 110.2 | F69 | A67-F69 PolarHBondContact O-N 2.84Š|
| 68 | D | 44.3 | Very low | 43.6 | Very low | 139 Ų | 139 | 144.5 Ų | 144.5 | 74% | 0.743 | 78% | 0.777 | S | S | * | * | | | trans | 3.2 | 93.5 | 150 | -58.8 | -42.5 | 0 | 0 | 0 | 118.1 | | |
| 69 | F | 42.8 | Very low | 43.3 | Very low | 210 Ų | 210 | 145.5 Ų | 145.5 | 92% | 0.921 | 77% | 0.774 | S | S | * | * | | | trans | -111 | 72.8 | 144.5 | -74 | -82.3 | 0 | 0 | 0 | 108.3 | A67 | A67-F69 PolarHBondContact O-N 2.84Š|
| 70 | G | 40.1 | Very low | 43 | Very low | 59 Ų | 59 | 147 Ų | 147 | 61% | 0.608 | 78% | 0.78 | S | S | * | * | | | trans | -65.8 | 142.3 | 165.7 | 0 | 0 | 0 | 0 | 0 | 110.6 | | |
| 71 | K | 43.1 | Very low | 43 | Very low | 198 Ų | 198 | 147.9 Ų | 147.9 | 86% | 0.861 | 78% | 0.775 | S | S | * | * | | | trans | 74.9 | 70.9 | 159 | -48.4 | 170.6 | -173.4 | -75.4 | 0 | 116.2 | | |
| 72 | F | 46.9 | Very low | 42.6 | Very low | 176 Ų | 176 | 149.4 Ų | 149.4 | 77% | 0.772 | 78% | 0.779 | S | S | * | * | | | trans | -133.8 | 128.1 | 138.7 | -84.7 | -83.8 | 0 | 0 | 0 | 109.3 | L74 | F72-L74 PolarHBondContact O-N 3.2Š|
| 73 | P | 46.9 | Very low | 42.6 | Very low | 87 Ų | 87 | 151.7 Ų | 151.7 | 57% | 0.565 | 78% | 0.782 | S | S | * | * | | | trans | -61.8 | 134.8 | 176 | 25.8 | -30.2 | 0 | 0 | 0 | 108.4 | D75 | P73-D75 HydrophobicContact CB-CB 4.41Å; P73-D75 PolarHBondContact O-N 3.01Å |
| 74 | L | 47.6 | Very low | 42.5 | Very low | 189 Ų | 189 | 157.5 Ų | 157.5 | 99% | 0.99 | 79% | 0.791 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -69.2 | 48.5 | 171.3 | -167.6 | 79 | 0 | 0 | 0 | 110.3 | F72 | F72-L74 PolarHBondContact O-N 3.2Š|
| 75 | D | 44.5 | Very low | 42.9 | Very low | 145 Ų | 145 | 154 Ų | 154 | 78% | 0.775 | 79% | 0.785 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -149.5 | 22.5 | -173.2 | -148.3 | 14.1 | 0 | 0 | 0 | 111.8 | P73 | P73-D75 HydrophobicContact CB-CB 4.41Å; P73-D75 PolarHBondContact O-N 3.01Å |
| 76 | Q | 43.5 | Very low | 42.8 | Very low | 141 Ų | 141 | 159.6 Ų | 159.6 | 66% | 0.659 | 80% | 0.795 | S | S | * | * | | | trans | -109.7 | 109.9 | 170.4 | -78 | -165.9 | -7.1 | 0 | 0 | 110.5 | Q78 | Q76-Q78 VanDerWaalsContact C-N 3.29Å; Q76-Q78 PolarHBondContact O-N 3.26Å |
| 77 | S | 37.5 | Very low | 43 | Very low | 122 Ų | 122 | 155 Ų | 155 | 85% | 0.853 | 80% | 0.795 | S | S | * | * | | | trans | -43.4 | 83.9 | 167.2 | -49.3 | 0 | 0 | 0 | 0 | 112.2 | K79 | S77-K79 PolarHBondContact O-N 3.29Å; S77-K79 VanDerWaalsContact O-N 3.14Å |
| 78 | Q | 43.9 | Very low | 42.4 | Very low | 187 Ų | 187 | 154.5 Ų | 154.5 | 87% | 0.874 | 79% | 0.791 | S | S | * | * | | | trans | -82.3 | 99.1 | 174.9 | -150.6 | 175.5 | 5.5 | 0 | 0 | 107.9 | Q76 R80 | Q76-Q78 VanDerWaalsContact C-N 3.29Å; Q76-Q78 PolarHBondContact O-N 3.26Å; Q78-R80 PolarHBondContact O-N 2.88Å |
| 79 | K | 43.8 | Very low | 42.2 | Very low | 176 Ų | 176 | 155.6 Ų | 155.6 | 77% | 0.765 | 80% | 0.796 | S | S | * | * | | | trans | -38.9 | 92.8 | 169.9 | -60.1 | 178.3 | 177.6 | -177.6 | 0 | 111.6 | S77 E81 | S77-K79 PolarHBondContact O-N 3.29Å; S77-K79 VanDerWaalsContact O-N 3.14Å; K79-E81 VanDerWaalsContact C-N 3.28Å; K79-E81 HydrophobicContact CB-CG 4.35Å; K79-E81 PolarHBondContact O-N 3.25Å |
| 80 | R | 42.8 | Very low | 42.1 | Very low | 245 Ų | 245 | 151 Ų | 151 | 93% | 0.925 | 79% | 0.785 | S | S | * | * | | | trans | -81.3 | 87.2 | 152 | -94.5 | -170.7 | 169.8 | -173.8 | -2 | 106.5 | Q78 Q82 | Q78-R80 PolarHBondContact O-N 2.88Å; R80-Q82 PolarHBondContact O-N 3.26Å |
| 81 | E | 46 | Very low | 41.9 | Very low | 149 Ų | 149 | 154.6 Ų | 154.6 | 70% | 0.696 | 80% | 0.796 | S | S | * | * | | | trans | -60.5 | 104.9 | 169.3 | -73 | 174.4 | 175.9 | 0 | 0 | 108.9 | K79 L83 | K79-E81 VanDerWaalsContact C-N 3.28Å; K79-E81 HydrophobicContact CB-CG 4.35Å; K79-E81 PolarHBondContact O-N 3.25Å; E81-L83 PolarHBondContact O-N 3.17Å |
| 82 | Q | 41 | Very low | 41.4 | Very low | 181 Ų | 181 | 148.6 Ų | 148.6 | 85% | 0.846 | 79% | 0.79 | S | S | * | * | | | trans | 45.7 | 75.1 | 133.5 | -61.9 | -179.4 | 13.9 | 0 | 0 | 116.4 | R80 | R80-Q82 PolarHBondContact O-N 3.26Š|
| 83 | L | 38.2 | Very low | 40.6 | Very low | 153 Ų | 153 | 148.7 Ų | 148.7 | 80% | 0.801 | 79% | 0.792 | S | S | * | * | S | Bend | trans | -111.8 | 116.2 | 147.2 | -68 | 164.5 | 0 | 0 | 0 | 104.7 | E81 | E81-L83 PolarHBondContact O-N 3.17Š|
| 84 | W | 40.8 | Very low | 40.3 | Very low | 226 Ų | 226 | 151.1 Ų | 151.1 | 86% | 0.856 | 81% | 0.808 | S | S | * | * | S | Bend | trans | 86.1 | 127.1 | -173.9 | -43.9 | 105.8 | 0 | 0 | 0 | 116.3 | Q86 | W84-Q86 PolarHBondContact O-N 3.25Š|
| 85 | P | 44.6 | Very low | 39.6 | Very low | 130 Ų | 130 | 152.9 Ų | 152.9 | 84% | 0.844 | 80% | 0.802 | S | S | * | * | | | trans | -71.7 | 100.1 | 169.4 | 29.4 | -29 | 0 | 0 | 0 | 108.8 | G87 | P85-G87 VanDerWaalsContact C-N 3.34Å; P85-G87 PolarHBondContact O-N 3.46Å; P85-G87 VanDerWaalsContact O-N 3.1Å |
| 86 | Q | 37.9 | Very low | 39.2 | Very low | 180 Ų | 180 | 155.3 Ų | 155.3 | 84% | 0.841 | 81% | 0.805 | S | S | * | * | | | trans | -74.4 | 89.6 | 162.6 | -72.9 | -163 | 9.9 | 0 | 0 | 109.2 | W84 A88 | W84-Q86 PolarHBondContact O-N 3.25Å; Q86-A88 PolarHBondContact O-N 2.95Å; Q86-A88 VanDerWaalsContact O-N 3.16Å |
| 87 | G | 41 | Very low | 38.7 | Very low | 81 Ų | 81 | 154.1 Ų | 154.1 | 84% | 0.835 | 81% | 0.808 | S | S | * | * | | | trans | -79.4 | 71.2 | 158.6 | 0 | 0 | 0 | 0 | 0 | 110 | P85 | P85-G87 VanDerWaalsContact C-N 3.34Å; P85-G87 PolarHBondContact O-N 3.46Å; P85-G87 VanDerWaalsContact O-N 3.1Å |
| 88 | A | 32.9 | Very low | 38.9 | Very low | 71 Ų | 71 | 154.5 Ų | 154.5 | 59% | 0.587 | 80% | 0.804 | S | S | * | * | | | trans | -86.5 | 108.5 | 166.5 | 0 | 0 | 0 | 0 | 0 | 108.9 | Q86 | Q86-A88 PolarHBondContact O-N 2.95Å; Q86-A88 VanDerWaalsContact O-N 3.16Å |
| 89 | L | 41.5 | Very low | 38.6 | Very low | 161 Ų | 161 | 153.7 Ų | 153.7 | 84% | 0.843 | 80% | 0.801 | S | S | * | * | | | trans | -161 | 91.8 | 156.1 | -101.2 | 136.5 | 0 | 0 | 0 | 105.8 | | |
| 90 | V | 40.2 | Very low | 38.5 | Very low | 113 Ų | 113 | 152.6 Ų | 152.6 | 69% | 0.685 | 80% | 0.803 | S | S | * | * | | | | 58.7 | 94.8 | 83.9 | -178.8 | 0 | 0 | 0 | 0 | 110.1 | | |
| 91 | T | 34.9 | Very low | 38.1 | Very low | 136 Ų | 136 | 146.1 Ų | 146.1 | 83% | 0.834 | 80% | 0.795 | S | S | * | * | | | trans | 40.2 | 103 | 145.5 | 55.8 | 0 | 0 | 0 | 0 | 117.6 | | |
| 92 | G | 32.7 | Very low | 37.7 | Very low | 72 Ų | 72 | 147.5 Ų | 147.5 | 74% | 0.742 | 80% | 0.802 | S | S | * | * | | | trans | 158.6 | 126.7 | 162.1 | 0 | 0 | 0 | 0 | 0 | 113.5 | | |
| 93 | H | 29.8 | Very low | 37.8 | Very low | 177 Ų | 177 | 144.3 Ų | 144.3 | 82% | 0.819 | 79% | 0.794 | S | S | * | * | | | trans | -44.1 | 140.2 | 179.8 | -52 | -61.5 | 0 | 0 | 0 | 115.5 | R95 | H93-R95 PolarHBondContact O-N 3.42Å; H93-R95 VanDerWaalsContact O-N 3.11Å |
| 94 | P | 41.5 | Very low | 38 | Very low | 139 Ų | 139 | 142.6 Ų | 142.6 | 90% | 0.903 | 79% | 0.786 | S | S | * | * | | | trans | -86 | 68.1 | 156.9 | 34.8 | -29.2 | 0 | 0 | 0 | 109.2 | | |
| 95 | R | 32.9 | Very low | 38.4 | Very low | 225 Ų | 225 | 141.9 Ų | 141.9 | 85% | 0.849 | 78% | 0.783 | S | S | * | * | | | trans | -117.4 | 96.2 | 154.5 | -89.4 | -171.6 | 179.3 | -176.2 | 0.8 | 106.1 | H93 | H93-R95 PolarHBondContact O-N 3.42Å; H93-R95 VanDerWaalsContact O-N 3.11Å |
| 96 | K | 37.1 | Very low | 38.3 | Very low | 197 Ų | 197 | 145 Ų | 145 | 86% | 0.857 | 78% | 0.784 | S | S | * | * | | | trans | -178.9 | 107.4 | 155.5 | -99 | 159.5 | -171.6 | -159.6 | 0 | 108.5 | | |
| 97 | V | 32.9 | Very low | 38.3 | Very low | 116 Ų | 116 | 140.6 Ų | 140.6 | 70% | 0.703 | 78% | 0.777 | S | S | * | * | | | | 77 | 90.8 | 94.9 | 178.1 | 0 | 0 | 0 | 0 | 109.8 | E99 | V97-E99 HydrophobicContact CG1-CB 4.15Å; V97-E99 HydrophobicContact CG1-CG 4.37Å |
| 98 | V | 41.5 | Very low | 38.3 | Very low | 129 Ų | 129 | 146 Ų | 146 | 78% | 0.782 | 78% | 0.778 | S | S | * | * | | | trans | -79.3 | 110 | 150.2 | 170.2 | 0 | 0 | 0 | 0 | 105.3 | D100 | V98-D100 PolarHBondContact O-N 3.19Š|
| 99 | E | 37 | Very low | 39 | Very low | 171 Ų | 171 | 148.6 Ų | 148.6 | 80% | 0.799 | 79% | 0.792 | S | S | * | * | | | trans | -83.9 | 79.1 | -179.7 | -148.7 | 175.3 | -175 | 0 | 0 | 107.8 | V97 S101 | V97-E99 HydrophobicContact CG1-CB 4.15Å; V97-E99 HydrophobicContact CG1-CG 4.37Å; E99-S101 VanDerWaalsContact C-N 3.31Å; E99-S101 PolarHBondContact O-N 3.17Å |
| 100 | D | 42.4 | Very low | 38.6 | Very low | 152 Ų | 152 | 151.8 Ų | 151.8 | 81% | 0.813 | 79% | 0.793 | S | S | * | * | | | trans | -82.9 | 90.1 | 163.1 | -81.4 | -30.8 | 0 | 0 | 0 | 108.4 | V98 Q102 | V98-D100 PolarHBondContact O-N 3.19Å; D100-Q102 PolarHBondContact O-N 3.32Å |
| 101 | S | 34 | Very low | 39 | Very low | 109 Ų | 109 | 151.4 Ų | 151.4 | 76% | 0.762 | 80% | 0.795 | S | S | * | * | | | trans | -42.3 | 110.1 | 165.9 | 164.8 | 0 | 0 | 0 | 0 | 112.4 | E99 | E99-S101 VanDerWaalsContact C-N 3.31Å; E99-S101 PolarHBondContact O-N 3.17Å |
| 102 | Q | 37.5 | Very low | 39.3 | Very low | 178 Ų | 178 | 153.2 Ų | 153.2 | 83% | 0.832 | 79% | 0.794 | S | S | * | * | | | trans | -167.3 | 123.7 | 144 | -112 | -173 | -3 | 0 | 0 | 113.6 | D100 | D100-Q102 PolarHBondContact O-N 3.32Š|
| 103 | V | 43 | Very low | 39.9 | Very low | 115 Ų | 115 | 158.1 Ų | 158.1 | 70% | 0.697 | 80% | 0.798 | S | S | * | * | | | trans | 76.3 | 97.6 | 146.4 | -167.5 | 0 | 0 | 0 | 0 | 118.4 | | |
| 104 | D | 43 | Very low | 40.6 | Very low | 116 Ų | 116 | 155.9 Ų | 155.9 | 62% | 0.62 | 79% | 0.791 | S | S | * | * | | | | 47.4 | 121.1 | 127 | -82.3 | -70.8 | 0 | 0 | 0 | 121.1 | | |
| 105 | R | 47.7 | Very low | 40.5 | Very low | 212 Ų | 212 | 155.3 Ų | 155.3 | 80% | 0.8 | 79% | 0.785 | S | S | * | * | | | trans | 83.8 | 99.9 | 133.3 | -64.9 | 169 | -163.7 | -174.2 | 0.2 | 119.3 | | |
| 106 | K | 43.1 | Very low | 40.8 | Very low | 196 Ų | 196 | 151.9 Ų | 151.9 | 85% | 0.852 | 78% | 0.783 | S | S | * | * | | | | 58 | 96 | 126.9 | -62.1 | -160.1 | 178.4 | -172.7 | 0 | 118.1 | | |
| 107 | A | 38.7 | Very low | 41.1 | Very low | 86 Ų | 86 | 149.5 Ų | 149.5 | 71% | 0.711 | 78% | 0.775 | S | S | * | * | | | | 51.5 | 131.9 | 117.9 | 0 | 0 | 0 | 0 | 0 | 120.8 | | |
| 108 | K | 41.1 | Very low | 41.8 | Very low | 194 Ų | 194 | 149.8 Ų | 149.8 | 84% | 0.843 | 78% | 0.779 | S | S | * | * | | | trans | 87.1 | 108.4 | 159.6 | -61.6 | 150.1 | 174.9 | 178.3 | 0 | 114.2 | | |
| 109 | S | 46.5 | Very low | 41.8 | Very low | 126 Ų | 126 | 153.7 Ų | 153.7 | 88% | 0.881 | 78% | 0.78 | S | S | * | * | | | | 178.7 | 159.8 | 97.5 | -70.9 | 0 | 0 | 0 | 0 | 111 | | |
| 110 | R | 34.2 | Very low | 42 | Very low | 229 Ų | 229 | 150.8 Ų | 150.8 | 86% | 0.864 | 78% | 0.776 | S | S | * | * | | | trans | -108.1 | 129.4 | -167.7 | 161.7 | -168.6 | 176.7 | 179.9 | 0.8 | 108.4 | | |
| 111 | S | 46.7 | Very low | 41.7 | Very low | 104 Ų | 104 | 149.6 Ų | 149.6 | 73% | 0.727 | 77% | 0.774 | S | S | * | * | | | trans | 172.6 | 106.4 | 159.6 | 46.4 | 0 | 0 | 0 | 0 | 107.2 | | |
| 112 | E | 41.1 | Very low | 42.1 | Very low | 175 Ų | 175 | 150.3 Ų | 150.3 | 82% | 0.818 | 78% | 0.779 | S | S | * | * | | | | 39.2 | 99.5 | 86.7 | -79 | -171.2 | 122.2 | 0 | 0 | 113.4 | | |
| 113 | E | 46.2 | Very low | 42.2 | Very low | 175 Ų | 175 | 147.1 Ų | 147.1 | 82% | 0.818 | 78% | 0.776 | S | S | * | * | | | trans | -176.6 | 135.5 | 139.1 | -120.1 | 175 | 106.7 | 0 | 0 | 112.3 | | |
| 114 | L | 45.5 | Very low | 42.3 | Very low | 130 Ų | 130 | 150 Ų | 150 | 68% | 0.681 | 78% | 0.784 | S | S | * | * | | | trans | 65.5 | 106.9 | 147.6 | -68 | 150.8 | 0 | 0 | 0 | 118.6 | | |
| 115 | V | 37.6 | Very low | 42.4 | Very low | 127 Ų | 127 | 149 Ų | 149 | 77% | 0.77 | 79% | 0.792 | S | S | * | * | | | | 56.7 | 98.2 | 81.7 | -176.1 | 0 | 0 | 0 | 0 | 111.9 | | |
| 116 | D | 39.5 | Very low | 42.3 | Very low | 152 Ų | 152 | 145.1 Ų | 145.1 | 81% | 0.813 | 79% | 0.792 | S | S | * | * | | | | -171.3 | 120.6 | 123.6 | -122.7 | -15.4 | 0 | 0 | 0 | 110.6 | | |
| 117 | E | 43.6 | Very low | 42.8 | Very low | 148 Ų | 148 | 142.5 Ų | 142.5 | 69% | 0.692 | 79% | 0.786 | S | S | * | * | | | trans | -84 | 141.7 | 164.6 | -164.9 | -160.5 | 169.8 | 0 | 0 | 108 | | |
| 118 | P | 47.2 | Very low | 43.4 | Very low | 121 Ų | 121 | 143.4 Ų | 143.4 | 79% | 0.786 | 79% | 0.785 | S | S | * | * | | | trans | -133.4 | 110 | 138.4 | 31.9 | -18.4 | 0 | 0 | 0 | 111.7 | | |
| 119 | R | 42.6 | Very low | 43.8 | Very low | 211 Ų | 211 | 142.6 Ų | 142.6 | 80% | 0.796 | 79% | 0.789 | S | S | * | * | | | trans | -66.8 | 148.6 | 143.2 | -109.1 | -179.2 | -157.1 | -139.5 | 0.6 | 107.7 | | |
| 120 | P | 41.3 | Very low | 43.7 | Very low | 110 Ų | 110 | 144.5 Ų | 144.5 | 71% | 0.714 | 78% | 0.784 | S | S | * | * | | | | -157.6 | 165.6 | 68.7 | 41.8 | -20.2 | 0 | 0 | 0 | 118.3 | | |
| 121 | V | 35.8 | Very low | 44.4 | Very low | 128 Ų | 128 | 140.1 Ų | 140.1 | 78% | 0.776 | 78% | 0.782 | S | S | * | * | | | trans | 38.2 | 113.8 | 145.9 | -67.2 | 0 | 0 | 0 | 0 | 121.8 | | |
| 122 | S | 41.4 | Very low | 44.4 | Very low | 123 Ų | 123 | 140.8 Ų | 140.8 | 86% | 0.86 | 78% | 0.782 | S | S | * | * | | | trans | -143.2 | 93.2 | 132.7 | -173.5 | 0 | 0 | 0 | 0 | 108.9 | M124 | S122-M124 PolarHBondContact O-N 3.1Š|
| 123 | S | 41.2 | Very low | 44.5 | Very low | 112 Ų | 112 | 141 Ų | 141 | 78% | 0.783 | 79% | 0.787 | S | S | * | * | | | trans | -66.6 | 113.9 | 172.7 | -78.9 | 0 | 0 | 0 | 0 | 109.7 | A125 | S123-A125 PolarHBondContact O-N 3.01Š|
| 124 | M | 44.6 | Very low | 44.4 | Very low | 174 Ų | 174 | 138.8 Ų | 138.8 | 86% | 0.857 | 78% | 0.781 | S | S | * | * | | | trans | -75.9 | 114.9 | 153.3 | -78.6 | -155.8 | -56.2 | 0 | 0 | 107.9 | S122 T126 | S122-M124 PolarHBondContact O-N 3.1Å; M124-T126 PolarHBondContact O-N 2.83Å |
| 125 | A | 44.1 | Very low | 44.5 | Very low | 95 Ų | 95 | 135 Ų | 135 | 79% | 0.785 | 77% | 0.774 | S | S | * | * | | | trans | -63.8 | 99.4 | 172.4 | 0 | 0 | 0 | 0 | 0 | 109.6 | S123 I127 | S123-A125 PolarHBondContact O-N 3.01Å; A125-I127 PolarHBondContact O-N 3.31Å |
| 126 | T | 46.9 | Very low | 45.1 | Very low | 131 Ų | 131 | 135.5 Ų | 135.5 | 80% | 0.804 | 78% | 0.779 | S | S | * | * | | | trans | -83.4 | 106.6 | 162.7 | -54.2 | 0 | 0 | 0 | 0 | 107 | M124 P128 | M124-T126 PolarHBondContact O-N 2.83Å; T126-P128 WeakPolarHBondContact O-CD 3.5Å |
| 127 | I | 52.5 | Low | 45.5 | Very low | 142 Ų | 142 | 133.2 Ų | 133.2 | 73% | 0.728 | 77% | 0.771 | S | S | * | * | | | trans | -63.2 | 122.3 | 177.7 | -59.3 | 165.5 | 0 | 0 | 0 | 108 | A125 L129 | A125-I127 PolarHBondContact O-N 3.31Å; I127-L129 PolarHBondContact O-N 2.84Å |
| 128 | P | 51.3 | Low | 45.9 | Very low | 105 Ų | 105 | 135.5 Ų | 135.5 | 68% | 0.682 | 78% | 0.779 | S | S | * | * | | | trans | -71.2 | 118.4 | 172.6 | 28.1 | -29.7 | 0 | 0 | 0 | 108.6 | T126 E130 | T126-P128 WeakPolarHBondContact O-CD 3.5Å; P128-E130 PolarHBondContact O-N 3.25Å |
| 129 | L | 49.2 | Very low | 46.3 | Very low | 177 Ų | 177 | 137.9 Ų | 137.9 | 93% | 0.927 | 78% | 0.782 | S | S | * | * | | | trans | -79.4 | 64.5 | 173.6 | -158.1 | 89 | 0 | 0 | 0 | 109.1 | I127 | I127-L129 PolarHBondContact O-N 2.84Š|
| 130 | E | 44.8 | Very low | 46.5 | Very low | 166 Ų | 166 | 133.3 Ų | 133.3 | 78% | 0.776 | 78% | 0.779 | S | S | * | * | | | trans | -124.4 | 101.7 | 170.6 | -68 | -161.9 | -164.8 | 0 | 0 | 108.4 | P128 | P128-E130 PolarHBondContact O-N 3.25Š|
| 131 | T | 49.5 | Very low | 46.4 | Very low | 137 Ų | 137 | 136 Ų | 136 | 84% | 0.84 | 79% | 0.788 | S | S | * | * | | | trans | -171.5 | 100.7 | 137.8 | 15.6 | 0 | 0 | 0 | 0 | 108.6 | | |
| 132 | V | 45.6 | Very low | 47.2 | Very low | 117 Ų | 117 | 134.1 Ų | 134.1 | 71% | 0.709 | 79% | 0.786 | S | S | * | * | | | trans | 38.5 | 110.6 | 130.9 | -171.9 | 0 | 0 | 0 | 0 | 115.1 | D134 | V132-D134 PolarHBondContact O-N 3.03Š|
| 133 | L | 44.4 | Very low | 47.3 | Very low | 179 Ų | 179 | 135.2 Ų | 135.2 | 94% | 0.937 | 78% | 0.777 | S | S | * | * | | | trans | -49.4 | 88.5 | 150.2 | -83.2 | 101.6 | 0 | 0 | 0 | 109 | | |
| 134 | D | 44.6 | Very low | 47.6 | Very low | 130 Ų | 130 | 137.9 Ų | 137.9 | 70% | 0.695 | 78% | 0.775 | S | S | * | * | | | trans | -75.2 | 122.7 | 156.4 | -100.9 | -22.8 | 0 | 0 | 0 | 106.5 | V132 | V132-D134 PolarHBondContact O-N 3.03Š|
| 135 | G | 47.6 | Very low | 47.8 | Very low | 51 Ų | 51 | 135.9 Ų | 135.9 | 53% | 0.526 | 77% | 0.773 | S | S | . | * | | | trans | -55.6 | -174.1 | 167.4 | 0 | 0 | 0 | 0 | 0 | 111.3 | T137 | G135-T137 VanDerWaalsContact C-N 3.34Å; G135-T137 PolarHBondContact O-N 3.07Å; G135-T137 PolarHBondContact O-OG1 2.95Å |
| 136 | P | 49.7 | Very low | 47.9 | Very low | 136 Ų | 136 | 142.1 Ų | 142.1 | 88% | 0.883 | 78% | 0.776 | S | S | * | * | | | trans | -62.5 | 96 | -173.3 | 27.4 | -33.6 | 0 | 0 | 0 | 110.4 | K138 | P136-K138 PolarHBondContact O-N 3.07Š|
| 137 | T | 48 | Very low | 48 | Very low | 105 Ų | 105 | 142.8 Ų | 142.8 | 64% | 0.644 | 77% | 0.774 | S | S | * | * | | | trans | -68.4 | 105.7 | 177.5 | -53.6 | 0 | 0 | 0 | 0 | 107 | G135 M139 | G135-T137 VanDerWaalsContact C-N 3.34Å; G135-T137 PolarHBondContact O-N 3.07Å; G135-T137 PolarHBondContact O-OG1 2.95Å; T137-M139 PolarHBondContact O-N 2.76Å; T137-M139 VanDerWaalsContact O-N 3.1Å |
| 138 | K | 51.3 | Low | 47.4 | Very low | 195 Ų | 195 | 145.9 Ų | 145.9 | 85% | 0.848 | 78% | 0.783 | S | S | * | * | | | trans | -50.5 | 114.5 | 170.3 | -69.4 | -176.8 | 174.8 | -176.5 | 0 | 108.4 | P136 | P136-K138 PolarHBondContact O-N 3.07Š|
| 139 | M | 55.3 | Low | 47.1 | Very low | 172 Ų | 172 | 146.5 Ų | 146.5 | 85% | 0.847 | 79% | 0.787 | S | S | * | * | | | trans | -58.2 | 134 | 170.5 | -74.1 | -78.5 | -74.7 | 0 | 0 | 109.3 | T137 | T137-M139 PolarHBondContact O-N 2.76Å; T137-M139 VanDerWaalsContact O-N 3.1Å |
| 140 | P | 48.3 | Very low | 46.5 | Very low | 114 Ų | 114 | 143 Ų | 143 | 74% | 0.74 | 78% | 0.777 | S | S | * | * | | | trans | -70.5 | 144 | 177.5 | 28.3 | -32 | 0 | 0 | 0 | 111.3 | A142 | P140-A142 PolarHBondContact O-N 3.3Š|
| 141 | D | 38.5 | Very low | 46.3 | Very low | 167 Ų | 167 | 140.5 Ų | 140.5 | 89% | 0.893 | 77% | 0.773 | S | S | * | * | | | trans | -42.2 | 114.5 | 177.4 | -149 | -12.7 | 0 | 0 | 0 | 112.9 | | |
| 142 | A | 51.6 | Low | 46.1 | Very low | 89 Ų | 89 | 139.7 Ų | 139.7 | 74% | 0.736 | 77% | 0.768 | S | S | * | * | | | trans | -132.2 | 90.2 | 170 | 0 | 0 | 0 | 0 | 0 | 108.5 | P140 | P140-A142 PolarHBondContact O-N 3.3Š|
| 143 | E | 44.4 | Very low | 46.4 | Very low | 146 Ų | 146 | 142.8 Ų | 142.8 | 68% | 0.682 | 77% | 0.772 | S | S | * | * | | | trans | 55 | 110.6 | 144.3 | -65.6 | -168.3 | 169.7 | 0 | 0 | 118.6 | | |
| 144 | K | 47.6 | Very low | 46.3 | Very low | 168 Ų | 168 | 145.3 Ų | 145.3 | 73% | 0.73 | 77% | 0.769 | S | S | * | * | | | | 126.7 | 138.3 | 129.9 | -74.5 | 147.8 | -179.6 | 144.2 | 0 | 113.2 | | |
| 145 | T | 49.8 | Very low | 46.7 | Very low | 132 Ų | 132 | 145.9 Ų | 145.9 | 81% | 0.81 | 78% | 0.778 | S | S | * | * | | | trans | 70.5 | 89.5 | 165.9 | 50.9 | 0 | 0 | 0 | 0 | 115.3 | | |
| 146 | R | 45.2 | Very low | 46.5 | Very low | 225 Ų | 225 | 151.2 Ų | 151.2 | 85% | 0.849 | 79% | 0.794 | S | S | * | * | | | | 62.9 | 123.1 | 91.4 | -103.4 | -173 | -179.2 | 164.6 | -0.5 | 113.1 | | |
| 147 | D | 47.9 | Very low | 46.6 | Very low | 145 Ų | 145 | 148.5 Ų | 148.5 | 78% | 0.775 | 79% | 0.791 | S | S | * | * | | | trans | 96.2 | 83.6 | 150.9 | -46.2 | -27.5 | 0 | 0 | 0 | 117.5 | | |
| 148 | F | 41.2 | Very low | 46.7 | Very low | 208 Ų | 208 | 149.6 Ų | 149.6 | 91% | 0.912 | 80% | 0.798 | S | S | * | * | | | trans | -78 | 160.5 | 137.6 | -69.8 | -81.7 | 0 | 0 | 0 | 108.2 | | |
| 149 | P | 44.8 | Very low | 47.1 | Very low | 118 Ų | 118 | 148.6 Ų | 148.6 | 77% | 0.766 | 80% | 0.796 | S | S | * | * | | | cis | -132.9 | 174.8 | 11.6 | 38.8 | -20.9 | 0 | 0 | 0 | 113.1 | | |
| 150 | S | 36.2 | Very low | 47.3 | Very low | 104 Ų | 104 | 149.4 Ų | 149.4 | 73% | 0.727 | 79% | 0.79 | S | S | * | * | | | trans | 163 | 132.4 | 130.9 | -177.3 | 0 | 0 | 0 | 0 | 113 | | |
| 151 | T | 40.5 | Very low | 47.8 | Very low | 112 Ų | 112 | 150.1 Ų | 150.1 | 69% | 0.687 | 80% | 0.798 | S | S | * | * | | | trans | -16.6 | 135.9 | 154.1 | 58.1 | 0 | 0 | 0 | 0 | 117.4 | | |
| 152 | T | 45.9 | Very low | 49.1 | Very low | 120 Ų | 120 | 150.3 Ų | 150.3 | 74% | 0.736 | 79% | 0.787 | S | S | * | * | | | | 158.8 | 146.8 | 113.6 | 43.3 | 0 | 0 | 0 | 0 | 113.4 | | |
| 153 | K | 52.1 | Low | 49.7 | Very low | 182 Ų | 182 | 150.6 Ų | 150.6 | 79% | 0.791 | 78% | 0.783 | S | S | * | * | | | trans | 82.7 | 103.2 | 157.9 | -46 | -151.1 | -179.8 | 173.7 | 0 | 116.1 | | |
| 154 | R | 42.5 | Very low | 50.5 | Low | 233 Ų | 233 | 150.4 Ų | 150.4 | 88% | 0.879 | 79% | 0.792 | S | S | * | * | | | | 67.8 | 112.2 | 92.6 | -79.4 | -176.1 | 162.5 | 171.5 | -3.7 | 112.3 | | |
| 155 | T | 51.6 | Low | 51.2 | Low | 142 Ų | 142 | 149 Ų | 149 | 87% | 0.871 | 79% | 0.792 | S | S | * | * | | | | -176.8 | 137.2 | 114.8 | 37.5 | 0 | 0 | 0 | 0 | 110.4 | | |
| 156 | D | 44.7 | Very low | 51.6 | Low | 162 Ų | 162 | 146.9 Ų | 146.9 | 87% | 0.866 | 79% | 0.788 | S | S | * | * | | | trans | -56.3 | 137.3 | 175.4 | -60.3 | -56.6 | 0 | 0 | 0 | 112.8 | | |
| 157 | G | 51.4 | Low | 52.2 | Low | 79 Ų | 79 | 144.9 Ų | 144.9 | 81% | 0.814 | 79% | 0.793 | S | S | * | * | | | trans | -140.6 | 66.3 | 175.5 | 0 | 0 | 0 | 0 | 0 | 109.9 | E159 | G157-E159 PolarHBondContact O-N 3.46Š|
| 158 | T | 50.1 | Low | 52.7 | Low | 128 Ų | 128 | 142.1 Ų | 142.1 | 79% | 0.785 | 79% | 0.791 | S | S | * | * | | | trans | -66.4 | 83.2 | 179 | -55.6 | 0 | 0 | 0 | 0 | 111.6 | | |
| 159 | E | 59.6 | Low | 53.6 | Low | 175 Ų | 175 | 138.5 Ų | 138.5 | 82% | 0.818 | 79% | 0.786 | S | S | * | * | | | trans | -139.7 | 89.6 | 164.7 | -67.1 | -164.6 | -179 | 0 | 0 | 113.4 | G157 | G157-E159 PolarHBondContact O-N 3.46Š|
| 160 | R | 59.6 | Low | 54.5 | Low | 188 Ų | 188 | 142 Ų | 142 | 71% | 0.709 | 79% | 0.789 | S | S | * | * | | | | 66.5 | 83.4 | 128.4 | -65.7 | 170.9 | 140.8 | -165.5 | -6 | 118.3 | Y162 | R160-Y162 HydrophobicContact CB-CD2 4.08Å; R160-Y162 HydrophobicContact CB-CE2 3.75Å; R160-Y162 HydrophobicContact CG-CD2 4.5Å; R160-Y162 HydrophobicContact CG-CE2 3.69Å; R160-Y162 PolarHBondContact NE-OH 3.03Å; R160-Y162 PolarHBondContact NH2-OH 3.41Å; R160-Y162 VanDerWaalsContact NH2-OH 3.07Å |
| 161 | S | 59.5 | Low | 56 | Low | 130 Ų | 130 | 143.1 Ų | 143.1 | 91% | 0.909 | 79% | 0.794 | S | S | * | * | | | trans | -87.4 | 107.9 | 147.7 | -49.1 | 0 | 0 | 0 | 0 | 108.8 | | |
| 162 | Y | 65.4 | Low | 57.1 | Low | 171 Ų | 171 | 145.7 Ų | 145.7 | 67% | 0.671 | 80% | 0.798 | S | S | * | * | | | trans | -92.2 | 107.5 | 168 | -74.5 | -78.3 | 0 | 0 | 0 | 108.4 | R160 | R160-Y162 HydrophobicContact CB-CD2 4.08Å; R160-Y162 HydrophobicContact CB-CE2 3.75Å; R160-Y162 HydrophobicContact CG-CD2 4.5Å; R160-Y162 HydrophobicContact CG-CE2 3.69Å; R160-Y162 PolarHBondContact NE-OH 3.03Å; R160-Y162 PolarHBondContact NH2-OH 3.41Å; R160-Y162 VanDerWaalsContact NH2-OH 3.07Å |
| 163 | S | 62.7 | Low | 57.7 | Low | 94 Ų | 94 | 148.8 Ų | 148.8 | 66% | 0.657 | 80% | 0.804 | S | S | * | * | | | trans | -69.6 | 137.3 | 172.5 | 47 | 0 | 0 | 0 | 0 | 110.8 | D165 | S163-D165 VanDerWaalsContact C-N 3.27Å; S163-D165 PolarHBondContact O-N 3.36Å |
| 164 | V | 62.6 | Low | 58.2 | Low | 143 Ų | 143 | 150 Ų | 150 | 87% | 0.867 | 80% | 0.804 | S | S | * | * | S | Bend | trans | -80.3 | 70.4 | 178.1 | -176.1 | 0 | 0 | 0 | 0 | 108.9 | | |
| 165 | D | 62.2 | Low | 59.3 | Low | 137 Ų | 137 | 145.8 Ų | 145.8 | 73% | 0.733 | 80% | 0.799 | S | S | * | * | | | trans | -131.3 | 13.8 | -178.5 | -83.2 | -37.9 | 0 | 0 | 0 | 114.1 | S163 | S163-D165 VanDerWaalsContact C-N 3.27Å; S163-D165 PolarHBondContact O-N 3.36Å |
| 166 | A | 57.8 | Low | 59.6 | Low | 88 Ų | 88 | 147.1 Ų | 147.1 | 73% | 0.727 | 80% | 0.795 | S | S | * | * | | | trans | -92.9 | 5.9 | -170.7 | 0 | 0 | 0 | 0 | 0 | 116.6 | A168 | A166-A168 PolarHBondContact O-N 3.05Š|
| 167 | L | 57.7 | Low | 60.4 | Low | 183 Ų | 183 | 150.3 Ų | 150.3 | 96% | 0.958 | 80% | 0.795 | S | S | * | * | | | trans | -86 | 28.8 | -177.9 | -68.5 | 177.5 | 0 | 0 | 0 | 114.7 | | |
| 168 | A | 58.1 | Low | 60.8 | Low | 88 Ų | 88 | 152.1 Ų | 152.1 | 73% | 0.727 | 80% | 0.795 | S | S | * | * | | | trans | -108 | 14.8 | -174.2 | 0 | 0 | 0 | 0 | 0 | 115.6 | A166 | A166-A168 PolarHBondContact O-N 3.05Š|
| 169 | T | 60.4 | Low | 61.1 | Low | 132 Ų | 132 | 154.4 Ų | 154.4 | 81% | 0.81 | 80% | 0.799 | S | S | * | * | | | trans | -100.4 | 119.5 | 178 | 45.7 | 0 | 0 | 0 | 0 | 112.5 | | |
| 170 | K | 64.1 | Low | 60.8 | Low | 192 Ų | 192 | 161 Ų | 161 | 84% | 0.835 | 82% | 0.816 | S | S | * | * | | | trans | -53.6 | 141.6 | -173.6 | -59.8 | 175 | 177.5 | 179.1 | 0 | 113.2 | E172 | K170-E172 PolarHBondContact O-N 2.68Š|
| 171 | P | 67.6 | Low | 60.9 | Low | 126 Ų | 126 | 159.6 Ų | 159.6 | 82% | 0.818 | 82% | 0.822 | S | S | * | * | | | trans | -69.3 | 112.3 | 161.9 | 28.3 | -29.6 | 0 | 0 | 0 | 108.6 | E173 | P171-E173 PolarHBondContact O-N 3.02Š|
| 172 | E | 64 | Low | 61 | Low | 166 Ų | 166 | 161.2 Ų | 161.2 | 78% | 0.776 | 82% | 0.817 | S | S | * | * | | | trans | -71.9 | 119.4 | 174.6 | -169 | 170.6 | 158.6 | 0 | 0 | 109.8 | K170 R174 | K170-E172 PolarHBondContact O-N 2.68Å; E172-R174 PolarHBondContact O-N 3.27Å |
| 173 | E | 58.9 | Low | 60.7 | Low | 186 Ų | 186 | 160.6 Ų | 160.6 | 87% | 0.869 | 83% | 0.825 | S | S | * | * | | | trans | -64.1 | 120.1 | 173.3 | -69.4 | 173.3 | 133 | 0 | 0 | 110.8 | P171 | P171-E173 PolarHBondContact O-N 3.02Š|
| 174 | R | 61.8 | Low | 60.6 | Low | 206 Ų | 206 | 164.5 Ų | 164.5 | 78% | 0.777 | 84% | 0.835 | S | S | * | * | | | trans | -128.9 | 79.2 | 155.6 | -88.7 | -171.1 | 178.3 | 170.9 | 1 | 110.3 | E172 | E172-R174 PolarHBondContact O-N 3.27Š|
| 175 | N | 65.2 | Low | 60.5 | Low | 146 Ų | 146 | 165.9 Ų | 165.9 | 78% | 0.781 | 83% | 0.833 | S | S | * | * | | | trans | -94.8 | 88.8 | 159.9 | -164.9 | -4 | 0 | 0 | 0 | 108.3 | | |
| 176 | Q | 58 | Low | 60.4 | Low | 169 Ų | 169 | 167.8 Ų | 167.8 | 79% | 0.79 | 84% | 0.84 | S | S | * | * | | | trans | -97.7 | 81.6 | 167.4 | -72 | -169.5 | 9.2 | 0 | 0 | 109.1 | | |
| 177 | R | 62.5 | Low | 60.6 | Low | 229 Ų | 229 | 173.5 Ų | 173.5 | 86% | 0.864 | 85% | 0.848 | S | S | * | * | | | trans | -126.5 | 75.9 | 155 | -80.2 | -174.5 | 168 | -177.1 | -3.3 | 107.6 | M179 | R177-M179 PolarHBondContact O-N 3.1Š|
| 178 | S | 60 | Low | 60.8 | Low | 117 Ų | 117 | 172.8 Ų | 172.8 | 82% | 0.818 | 84% | 0.84 | S | S | * | * | | | trans | -69.8 | 114.5 | 166.3 | -178.9 | 0 | 0 | 0 | 0 | 107.9 | R180 | S178-R180 PolarHBondContact O-N 3.36Š|
| 179 | M | 55.7 | Low | 61 | Low | 177 Ų | 177 | 179.8 Ų | 179.8 | 87% | 0.872 | 85% | 0.849 | S | S | * | * | | | trans | -67.2 | 117.2 | 161.1 | -74.6 | -89.4 | -68 | 0 | 0 | 108.8 | R177 | R177-M179 PolarHBondContact O-N 3.1Š|
| 180 | R | 54 | Low | 61.1 | Low | 312 Ų | 312 | 184.2 Ų | 184.2 | 100% | 1.177 | 85% | 0.852 | S | S | * | * | | | trans | -156.1 | 0 | 148.5 | -113.9 | -176.8 | -174.9 | 175.5 | 2.4 | 109.6 | S178 | S178-R180 PolarHBondContact O-N 3.36Š|