| 1 | M | 49.8 | Very low | 66.2 | Low | 233 Ų | 233 | 148.5 Ų | 148.5 | 100% | 1.148 | 80% | 0.802 | S | S | * | * | | | | 0 | 108.3 | 0 | -154.7 | 71.8 | 161.8 | 0 | 0 | 105.8 | | |
| 2 | S | 51.9 | Low | 66.2 | Low | 108 Ų | 108 | 146.8 Ų | 146.8 | 76% | 0.755 | 80% | 0.8 | S | S | * | * | | | trans | -106.9 | 139.8 | -176.7 | -48.4 | 0 | 0 | 0 | 0 | 107.8 | | |
| 3 | M | 74.5 | Confident | 65.8 | Low | 183 Ų | 183 | 140.5 Ų | 140.5 | 90% | 0.901 | 77% | 0.773 | S | S | * | * | | | trans | -133.6 | 117 | 155.9 | -73.1 | -179.7 | 174.1 | 0 | 0 | 106.8 | | |
| 4 | I | 71.8 | Confident | 65.5 | Low | 149 Ų | 149 | 140.9 Ų | 140.9 | 76% | 0.764 | 77% | 0.774 | S | S | * | * | | | trans | -85.4 | 126.3 | 173.9 | -70 | 161.8 | 0 | 0 | 0 | 105.3 | I6 | I4-I6 VanDerWaalsContact O-N 3.17Å; I4-I6 PolarHBondContact O-N 3.31Å |
| 5 | D | 72.7 | Confident | 65.4 | Low | 161 Ų | 161 | 142.1 Ų | 142.1 | 86% | 0.861 | 78% | 0.779 | S | S | * | * | | | trans | -63.2 | 112.6 | 167.1 | -91.5 | -41.1 | 0 | 0 | 0 | 107.9 | S7 | D5-S7 PolarHBondContact O-N 3.29Š|
| 6 | I | 72.2 | Confident | 65 | Low | 161 Ų | 161 | 144.7 Ų | 144.7 | 83% | 0.826 | 78% | 0.78 | S | S | * | * | | | trans | -72.2 | 109.6 | 170.4 | -57.1 | 170.3 | 0 | 0 | 0 | 104.8 | I4 | I4-I6 VanDerWaalsContact O-N 3.17Å; I4-I6 PolarHBondContact O-N 3.31Å |
| 7 | S | 68.7 | Low | 64.9 | Low | 91 Ų | 91 | 147.4 Ų | 147.4 | 64% | 0.636 | 79% | 0.787 | S | S | * | * | | | trans | -54.9 | 142.4 | 175.9 | 44.7 | 0 | 0 | 0 | 0 | 111.2 | D5 D9 | D5-S7 PolarHBondContact O-N 3.29Å; S7-D9 PolarHBondContact O-N 3.37Å |
| 8 | D | 67.7 | Low | 64.9 | Low | 151 Ų | 151 | 147.5 Ų | 147.5 | 81% | 0.807 | 79% | 0.785 | S | S | * | * | | | trans | -54.9 | 76.1 | 164.2 | -85.5 | -30.6 | 0 | 0 | 0 | 110.3 | D10 | D8-D10 PolarHBondContact O-N 3.25Š|
| 9 | D | 66.5 | Low | 64.7 | Low | 142 Ų | 142 | 149.5 Ų | 149.5 | 76% | 0.759 | 79% | 0.79 | S | S | * | * | | | trans | -80.1 | 68.5 | 164 | -136.5 | 3.2 | 0 | 0 | 0 | 106.3 | S7 D11 | S7-D9 PolarHBondContact O-N 3.37Å; D9-D11 PolarHBondContact O-N 3.47Å |
| 10 | D | 66.8 | Low | 65 | Low | 130 Ų | 130 | 147.9 Ų | 147.9 | 70% | 0.695 | 79% | 0.785 | S | S | * | * | | | trans | -66 | 68.2 | 165.4 | -86 | -34 | 0 | 0 | 0 | 108.1 | D8 V12 | D8-D10 PolarHBondContact O-N 3.25Å; D10-V12 HydrophobicContact CB-CG2 4.48Å; D10-V12 PolarHBondContact O-N 3.28Å |
| 11 | D | 65.4 | Low | 64.8 | Low | 124 Ų | 124 | 149 Ų | 149 | 66% | 0.663 | 79% | 0.787 | S | S | * | * | | | trans | -73.2 | 76.9 | 170.4 | -160.5 | -3.5 | 0 | 0 | 0 | 107.8 | D9 S13 | D9-D11 PolarHBondContact O-N 3.47Å; D11-S13 PolarHBondContact O-N 3.47Å; D11-S13 WeakPolarHBondContact OD1-CB 3.3Å; D11-S13 PolarHBondContact OD1-OG 2.95Å |
| 12 | V | 66 | Low | 65.3 | Low | 129 Ų | 129 | 147.6 Ų | 147.6 | 78% | 0.782 | 77% | 0.774 | S | S | * | * | | | trans | -72.4 | 68.7 | 170.4 | -170.6 | 0 | 0 | 0 | 0 | 108 | D10 | D10-V12 HydrophobicContact CB-CG2 4.48Å; D10-V12 PolarHBondContact O-N 3.28Å |
| 13 | S | 61.1 | Low | 65.8 | Low | 65 Ų | 65 | 149.2 Ų | 149.2 | 46% | 0.455 | 77% | 0.769 | S | S | . | * | | | trans | -106.3 | 56.7 | 175.1 | 65 | 0 | 0 | 0 | 0 | 111.3 | D11 | D11-S13 PolarHBondContact O-N 3.47Å; D11-S13 WeakPolarHBondContact OD1-CB 3.3Å; D11-S13 PolarHBondContact OD1-OG 2.95Å |
| 14 | N | 62.3 | Low | 64.9 | Low | 146 Ų | 146 | 150.1 Ų | 150.1 | 78% | 0.781 | 77% | 0.771 | S | S | * | * | | | trans | -94.6 | 6.1 | 179.5 | -150.5 | 24.7 | 0 | 0 | 0 | 115.1 | | |
| 15 | D | 63.2 | Low | 64.5 | Low | 159 Ų | 159 | 146.8 Ų | 146.8 | 85% | 0.85 | 77% | 0.774 | S | S | * | * | | | trans | -134.2 | 24.8 | -174.6 | -75.9 | -35.6 | 0 | 0 | 0 | 114.8 | Q17 | D15-Q17 VanDerWaalsContact O-N 3.15Å; D15-Q17 PolarHBondContact O-N 3.05Å |
| 16 | K | 59.9 | Low | 64.1 | Low | 183 Ų | 183 | 145.8 Ų | 145.8 | 80% | 0.796 | 76% | 0.762 | S | S | * | * | | | trans | -84.4 | 87.9 | 168.1 | -70.8 | -173.6 | -176.3 | 174.7 | 0 | 109.4 | I18 | K16-I18 PolarHBondContact O-N 3.29Å; K16-I18 VanDerWaalsContact O-N 3.12Å |
| 17 | Q | 62 | Low | 63.6 | Low | 191 Ų | 191 | 144.3 Ų | 144.3 | 89% | 0.893 | 76% | 0.76 | S | S | * | * | | | trans | -51.4 | 119.8 | 163.6 | -68.9 | -175.3 | 8.8 | 0 | 0 | 108.1 | D15 E19 | D15-Q17 VanDerWaalsContact O-N 3.15Å; D15-Q17 PolarHBondContact O-N 3.05Å; Q17-E19 PolarHBondContact O-N 3.41Å |
| 18 | I | 66.3 | Low | 63.5 | Low | 149 Ų | 149 | 144.8 Ų | 144.8 | 76% | 0.764 | 76% | 0.759 | S | S | * | * | | | trans | -58.9 | 112.1 | 179.8 | -62.9 | 167 | 0 | 0 | 0 | 107.5 | K16 V20 | K16-I18 PolarHBondContact O-N 3.29Å; K16-I18 VanDerWaalsContact O-N 3.12Å; I18-V20 VanDerWaalsContact C-N 3.31Å; I18-V20 HydrophobicContact CG2-CG2 3.87Å; I18-V20 PolarHBondContact O-N 3.01Å |
| 19 | E | 60.9 | Low | 63.7 | Low | 185 Ų | 185 | 146.2 Ų | 146.2 | 86% | 0.864 | 76% | 0.758 | S | S | * | * | | | trans | -69.6 | 91.1 | 170.1 | -171.1 | 171 | -173.5 | 0 | 0 | 107.4 | Q17 E21 | Q17-E19 PolarHBondContact O-N 3.41Å; E19-E21 PolarHBondContact O-N 3.23Å |
| 20 | V | 69.4 | Low | 64.1 | Low | 117 Ų | 117 | 148.6 Ų | 148.6 | 71% | 0.709 | 77% | 0.765 | S | S | * | * | | | trans | -75.5 | 104.6 | 176.7 | -179.1 | 0 | 0 | 0 | 0 | 107.8 | I18 K22 | I18-V20 VanDerWaalsContact C-N 3.31Å; I18-V20 HydrophobicContact CG2-CG2 3.87Å; I18-V20 PolarHBondContact O-N 3.01Å; V20-K22 PolarHBondContact O-N 3.37Å |
| 21 | E | 62.1 | Low | 64.9 | Low | 173 Ų | 173 | 147.6 Ų | 147.6 | 81% | 0.808 | 76% | 0.758 | S | S | * | * | | | trans | -48 | 131.8 | 169.6 | -65.5 | -179.3 | 159.8 | 0 | 0 | 110.4 | E19 E23 | E19-E21 PolarHBondContact O-N 3.23Å; E21-E23 PolarHBondContact O-N 3.47Å |
| 22 | K | 59.5 | Low | 65.9 | Low | 203 Ų | 203 | 146.1 Ų | 146.1 | 88% | 0.883 | 75% | 0.75 | S | S | * | * | | | trans | -62.2 | 96.4 | -176.1 | -75.4 | 175.3 | 174.4 | 174.6 | 0 | 111.3 | V20 E24 | V20-K22 PolarHBondContact O-N 3.37Å; K22-E24 PolarHBondContact O-N 2.69Å |
| 23 | E | 61.7 | Low | 66.6 | Low | 141 Ų | 141 | 146.3 Ų | 146.3 | 66% | 0.659 | 75% | 0.747 | S | S | * | * | | | trans | -74.3 | 103.7 | 157.2 | -77.3 | -172.2 | 149.9 | 0 | 0 | 108.8 | E21 G25 K26 | E21-E23 PolarHBondContact O-N 3.47Å; E23-G25 PolarHBondContact O-N 3.12Å; E23-K26 PolarHBondContact O-N 3.24Å; E23-K26 IonicContact OE2-NZ 3.82Å |
| 24 | E | 57 | Low | 67.8 | Low | 202 Ų | 202 | 147.9 Ų | 147.9 | 94% | 0.944 | 75% | 0.754 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -56.1 | 107.7 | 170.4 | -66.6 | -175.9 | 160.4 | 0 | 0 | 109.6 | K22 | K22-E24 PolarHBondContact O-N 2.69Š|
| 25 | G | 63.5 | Low | 69 | Low | 79 Ų | 79 | 143.4 Ų | 143.4 | 81% | 0.814 | 73% | 0.732 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 122.5 | -3.4 | 173.2 | 0 | 0 | 0 | 0 | 0 | 116.7 | E23 V27 | E23-G25 PolarHBondContact O-N 3.12Å; G25-V27 PolarHBondContact O-N 2.72Å |
| 26 | K | 63.7 | Low | 70.1 | Confident | 141 Ų | 141 | 139.1 Ų | 139.1 | 61% | 0.613 | 71% | 0.709 | S | S | * | * | | | trans | -88.4 | 108.2 | 178.5 | -159.9 | 174.9 | -172.2 | 167.4 | 0 | 111.6 | E23 T28 | E23-K26 PolarHBondContact O-N 3.24Å; E23-K26 IonicContact OE2-NZ 3.82Å; K26-T28 HydrophobicContact CD-CG2 4.1Å; K26-T28 HydrophobicContact CG-CG2 3.97Å; K26-T28 PolarHBondContact O-N 3.41Å |
| 27 | V | 61.3 | Low | 71.4 | Confident | 129 Ų | 129 | 136.7 Ų | 136.7 | 78% | 0.782 | 70% | 0.702 | S | S | * | * | | | trans | -75.7 | 90.9 | 168.7 | -178.2 | 0 | 0 | 0 | 0 | 108.3 | G25 K29 | G25-V27 PolarHBondContact O-N 2.72Å; V27-K29 PolarHBondContact O-N 3.22Å |
| 28 | T | 66.7 | Low | 72.5 | Confident | 101 Ų | 101 | 132.5 Ų | 132.5 | 62% | 0.62 | 69% | 0.685 | S | S | * | * | | | trans | -83.8 | 110.9 | 168.4 | 50.6 | 0 | 0 | 0 | 0 | 108.7 | K26 | K26-T28 HydrophobicContact CD-CG2 4.1Å; K26-T28 HydrophobicContact CG-CG2 3.97Å; K26-T28 PolarHBondContact O-N 3.41Å |
| 29 | K | 72.8 | Confident | 73.3 | Confident | 181 Ų | 181 | 132.6 Ų | 132.6 | 79% | 0.787 | 68% | 0.68 | S | S | * | * | P | Polyproline II helix | trans | -80.7 | 117.9 | 164.8 | -70.5 | -176.7 | 179.8 | -179.3 | 0 | 107.2 | V27 I31 | V27-K29 PolarHBondContact O-N 3.22Å; K29-I31 PolarHBondContact O-N 3.3Å |
| 30 | Q | 74.8 | Confident | 74.4 | Confident | 192 Ų | 192 | 130.5 Ų | 130.5 | 90% | 0.897 | 67% | 0.668 | S | S | * | * | P | Polyproline II helix | trans | -70.3 | 124.2 | 171.7 | -63.2 | -173.4 | 34 | 0 | 0 | 108.2 | | |
| 31 | I | 83 | Confident | 75.3 | Confident | 109 Ų | 109 | 128.1 Ų | 128.1 | 56% | 0.559 | 66% | 0.657 | S | S | * | * | P | Polyproline II helix | trans | -101.6 | 122.9 | 168.1 | -58 | 176 | 0 | 0 | 0 | 105.1 | K29 T35 I36 | K29-I31 PolarHBondContact O-N 3.3Å; I31-T35 HydrophobicContact CG2-CG2 3.74Å; I31-I36 HydrophobicContact CG2-CD1 4.39Å; I31-I36 HydrophobicContact CG2-CG1 3.75Å |
| 32 | D | 86.7 | Confident | 75.9 | Confident | 93 Ų | 93 | 126.4 Ų | 126.4 | 50% | 0.497 | 65% | 0.653 | S | S | . | * | P | Polyproline II helix | trans | -70.7 | 154.3 | 177.3 | 61.6 | 52.8 | 0 | 0 | 0 | 111.7 | T34 T35 I36 | D32-T34 PolarHBondContact O-N 2.94Å; D32-T34 WeakPolarHBondContact OD1-CB 3.48Å; D32-T34 PolarHBondContact OD1-N 3.46Å; D32-T35 PolarHBondContact OD2-OG1 3.04Å; D32-T35 PolarHBondContact OD1-OG1 3.5Å; D32-T35 VanDerWaalsContact O-N 3.12Å; D32-T35 PolarHBondContact OD1-N 3.41Å; D32-T35 VanDerWaalsContact OD1-CB 3.25Å; D32-T35 PolarHBondContact O-N 3.19Å; D32-T35 WeakPolarHBondContact O-CB 3.25Å; D32-T35 WeakPolarHBondContact OD1-CB 3.43Å; D32-I36 PolarHBondContact O-N 3.48Å |
| 33 | N | 80.3 | Confident | 76.6 | Confident | 133 Ų | 133 | 125.9 Ų | 125.9 | 71% | 0.711 | 65% | 0.651 | S | S | * | * | H | α-helix | trans | -60.6 | -29 | -178.1 | -69.9 | -17.8 | 0 | 0 | 0 | 112.4 | I36 M37 | N33-I36 PolarHBondContact O-N 3.02Å; N33-M37 WeakPolarHBondContact O-CB 3.26Å; N33-M37 PolarHBondContact O-N 3.2Å |
| 34 | T | 87.2 | Confident | 76.3 | Confident | 98 Ų | 98 | 128.6 Ų | 128.6 | 60% | 0.601 | 67% | 0.668 | S | S | * | * | H | α-helix | trans | -64.6 | -43.9 | 176.1 | -54.6 | 0 | 0 | 0 | 0 | 111.3 | D32 M37 L38 | D32-T34 PolarHBondContact O-N 2.94Å; D32-T34 WeakPolarHBondContact OD1-CB 3.48Å; D32-T34 PolarHBondContact OD1-N 3.46Å; T34-M37 WeakPolarHBondContact O-CB 3.46Å; T34-M37 PolarHBondContact O-N 3.45Å; T34-L38 WeakPolarHBondContact O-CG 3.44Å; T34-L38 PolarHBondContact O-N 2.96Å |
| 35 | T | 87.4 | Confident | 77.3 | Confident | 52 Ų | 52 | 125 Ų | 125 | 32% | 0.319 | 65% | 0.654 | S | S | . | * | H | α-helix | trans | -64.2 | -43.2 | 177.7 | -60.3 | 0 | 0 | 0 | 0 | 110.5 | I31 D32 M37 L38 F39 | I31-T35 HydrophobicContact CG2-CG2 3.74Å; D32-T35 PolarHBondContact OD2-OG1 3.04Å; D32-T35 PolarHBondContact OD1-OG1 3.5Å; D32-T35 VanDerWaalsContact O-N 3.12Å; D32-T35 PolarHBondContact OD1-N 3.41Å; D32-T35 VanDerWaalsContact OD1-CB 3.25Å; D32-T35 PolarHBondContact O-N 3.19Å; D32-T35 WeakPolarHBondContact O-CB 3.25Å; D32-T35 WeakPolarHBondContact OD1-CB 3.43Å; T35-M37 VanDerWaalsContact C-N 3.32Å; T35-M37 PolarHBondContact O-N 3.33Å; T35-L38 PolarHBondContact O-N 3.17Å; T35-F39 PolarHBondContact O-N 3.12Å; T35-F39 WeakPolarHBondContact O-CD2 3.41Å; T35-F39 HydrophobicContact CG2-CE2 4Å; T35-F39 HydrophobicContact CG2-CD2 4.34Å; T35-F39 VanDerWaalsContact O-CD2 3.3Å |
| 36 | I | 86.4 | Confident | 78 | Confident | 70 Ų | 70 | 127.4 Ų | 127.4 | 36% | 0.359 | 65% | 0.646 | S | S | . | * | H | α-helix | trans | -59.3 | -45.3 | 174.2 | -63.6 | 172.2 | 0 | 0 | 0 | 110.4 | I31 D32 N33 L38 F39 F40 | I31-I36 HydrophobicContact CG2-CD1 4.39Å; I31-I36 HydrophobicContact CG2-CG1 3.75Å; D32-I36 PolarHBondContact O-N 3.48Å; N33-I36 PolarHBondContact O-N 3.02Å; I36-L38 VanDerWaalsContact C-N 3.34Å; I36-L38 PolarHBondContact O-N 3.42Å; I36-F39 PolarHBondContact O-N 3.15Å; I36-F40 HydrophobicContact CG2-CD2 4.01Å; I36-F40 HydrophobicContact CG2-CE2 3.59Å; I36-F40 VanDerWaalsContact O-CD2 3.26Å; I36-F40 WeakPolarHBondContact O-CD2 3.42Å; I36-F40 PolarHBondContact O-N 3.05Å |
| 37 | M | 85.9 | Confident | 78.8 | Confident | 132 Ų | 132 | 126.6 Ų | 126.6 | 65% | 0.65 | 65% | 0.648 | S | S | * | * | H | α-helix | trans | -59.5 | -42.1 | 178 | -172.2 | 179.3 | -75.4 | 0 | 0 | 112.1 | N33 T34 T35 F39 F40 S41 | N33-M37 WeakPolarHBondContact O-CB 3.26Å; N33-M37 PolarHBondContact O-N 3.2Å; T34-M37 WeakPolarHBondContact O-CB 3.46Å; T34-M37 PolarHBondContact O-N 3.45Å; T35-M37 VanDerWaalsContact C-N 3.32Å; T35-M37 PolarHBondContact O-N 3.33Å; M37-F39 VanDerWaalsContact C-N 3.32Å; M37-F39 PolarHBondContact O-N 2.93Å; M37-F40 PolarHBondContact O-N 3.27Å; M37-S41 PolarHBondContact O-N 3.34Å; M37-S41 PolarHBondContact O-OG 2.86Å |
| 38 | L | 85.9 | Confident | 79.9 | Confident | 103 Ų | 103 | 126.5 Ų | 126.5 | 54% | 0.539 | 64% | 0.64 | S | S | . | * | H | α-helix | trans | -62.5 | -33.1 | 177.6 | -72.8 | 169 | 0 | 0 | 0 | 113.6 | T34 T35 I36 N42 | T34-L38 WeakPolarHBondContact O-CG 3.44Å; T34-L38 PolarHBondContact O-N 2.96Å; T35-L38 PolarHBondContact O-N 3.17Å; I36-L38 VanDerWaalsContact C-N 3.34Å; I36-L38 PolarHBondContact O-N 3.42Å; L38-N42 PolarHBondContact O-N 2.84Å; L38-N42 PolarHBondContact O-ND2 3.03Å |
| 39 | F | 83.9 | Confident | 80.7 | Confident | 151 Ų | 151 | 128.1 Ų | 128.1 | 66% | 0.662 | 64% | 0.641 | S | S | * | * | H | α-helix | trans | -66.1 | -41.1 | 174.8 | -83.5 | -73.5 | 0 | 0 | 0 | 112.4 | T35 I36 M37 N42 | T35-F39 PolarHBondContact O-N 3.12Å; T35-F39 WeakPolarHBondContact O-CD2 3.41Å; T35-F39 HydrophobicContact CG2-CE2 4Å; T35-F39 HydrophobicContact CG2-CD2 4.34Å; T35-F39 VanDerWaalsContact O-CD2 3.3Å; I36-F39 PolarHBondContact O-N 3.15Å; M37-F39 VanDerWaalsContact C-N 3.32Å; M37-F39 PolarHBondContact O-N 2.93Å; F39-N42 PolarHBondContact O-N 2.8Å |
| 40 | F | 83.7 | Confident | 81.2 | Confident | 140 Ų | 140 | 124.5 Ų | 124.5 | 61% | 0.614 | 63% | 0.632 | S | S | * | * | H | α-helix | trans | -69.9 | -35.5 | 177.4 | -71.3 | -66 | 0 | 0 | 0 | 112.3 | I36 M37 N42 F43 I44 | I36-F40 HydrophobicContact CG2-CD2 4.01Å; I36-F40 HydrophobicContact CG2-CE2 3.59Å; I36-F40 VanDerWaalsContact O-CD2 3.26Å; I36-F40 WeakPolarHBondContact O-CD2 3.42Å; I36-F40 PolarHBondContact O-N 3.05Å; M37-F40 PolarHBondContact O-N 3.27Å; F40-N42 PolarHBondContact O-N 2.72Å; F40-F43 PolarHBondContact O-N 3.17Å; F40-I44 PolarHBondContact O-N 3.22Å |
| 41 | S | 88.1 | Confident | 81.7 | Confident | 67 Ų | 67 | 119.7 Ų | 119.7 | 47% | 0.469 | 61% | 0.613 | S | S | . | * | H | α-helix | trans | -66 | -22.5 | 175.8 | -53.2 | 0 | 0 | 0 | 0 | 113.7 | M37 | M37-S41 PolarHBondContact O-N 3.34Å; M37-S41 PolarHBondContact O-OG 2.86Å |
| 42 | N | 73.9 | Confident | 81.6 | Confident | 137 Ų | 137 | 120.5 Ų | 120.5 | 73% | 0.733 | 62% | 0.617 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -90.9 | -9.4 | 179.1 | -71.9 | -23.9 | 0 | 0 | 0 | 113.5 | L38 F39 F40 | L38-N42 PolarHBondContact O-N 2.84Å; L38-N42 PolarHBondContact O-ND2 3.03Å; F39-N42 PolarHBondContact O-N 2.8Å; F40-N42 PolarHBondContact O-N 2.72Å |
| 43 | F | 73.8 | Confident | 81.1 | Confident | 193 Ų | 193 | 122.8 Ų | 122.8 | 85% | 0.846 | 63% | 0.627 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -97.2 | -22.1 | 178 | -167.4 | -92.5 | 0 | 0 | 0 | 112.9 | F40 | F40-F43 PolarHBondContact O-N 3.17Š|
| 44 | I | 57.3 | Low | 81.2 | Confident | 198 Ų | 198 | 121.9 Ų | 121.9 | 100% | 1.015 | 62% | 0.619 | S | S | * | * | | | trans | -91.3 | 0 | 173.6 | -60.6 | 172.1 | 0 | 0 | 0 | 109.1 | F40 | F40-I44 PolarHBondContact O-N 3.22Š|