| 1 | M | 45.5 | Very low | 52.4 | Low | 247 Ų | 247 | 140.2 Ų | 140.2 | 100% | 1.217 | 85% | 0.851 | S | S | * | * | | | | 0 | 100.3 | 0 | -54.5 | -52.4 | -170.6 | 0 | 0 | 107.3 | | |
| 2 | A | 45.4 | Very low | 53.7 | Low | 106 Ų | 106 | 141.8 Ų | 141.8 | 88% | 0.876 | 85% | 0.848 | S | S | * | * | | | trans | -140.9 | 115.8 | 174.8 | 0 | 0 | 0 | 0 | 0 | 106.9 | | |
| 3 | E | 45.6 | Very low | 54.3 | Low | 199 Ų | 199 | 140.2 Ų | 140.2 | 93% | 0.93 | 84% | 0.84 | S | S | * | * | P | Polyproline II helix | trans | -96.1 | 130.9 | -176.6 | -146.3 | -179.8 | 113.6 | 0 | 0 | 108.7 | | |
| 4 | A | 51.2 | Low | 55 | Low | 87 Ų | 87 | 142.7 Ų | 142.7 | 72% | 0.719 | 84% | 0.839 | S | S | * | * | P | Polyproline II helix | trans | -88.2 | 139.5 | 177.7 | 0 | 0 | 0 | 0 | 0 | 110.2 | | |
| 5 | P | 53.1 | Low | 55.6 | Low | 128 Ų | 128 | 141.3 Ų | 141.3 | 83% | 0.831 | 83% | 0.832 | S | S | * | * | P | Polyproline II helix | trans | -74.1 | 133.5 | 178.7 | 28.6 | -32.3 | 0 | 0 | 0 | 111.7 | | |
| 6 | G | 46.2 | Very low | 56.4 | Low | 77 Ų | 77 | 141.7 Ų | 141.7 | 79% | 0.794 | 83% | 0.828 | S | S | * | * | P | Polyproline II helix | trans | -65.3 | 140.1 | -177.8 | 0 | 0 | 0 | 0 | 0 | 113.7 | | |
| 7 | T | 49 | Very low | 56.7 | Low | 139 Ų | 139 | 144.2 Ų | 144.2 | 85% | 0.853 | 83% | 0.83 | S | S | * | * | | | trans | -78.6 | 115.2 | 173.9 | 53.6 | 0 | 0 | 0 | 0 | 109.8 | | |
| 8 | S | 60.8 | Low | 57 | Low | 108 Ų | 108 | 143.4 Ų | 143.4 | 76% | 0.755 | 83% | 0.828 | S | S | * | * | | | trans | -72.7 | 127.6 | 169.4 | 43.4 | 0 | 0 | 0 | 0 | 110.5 | | |
| 9 | N | 64.6 | Low | 57.3 | Low | 148 Ų | 148 | 145.7 Ų | 145.7 | 79% | 0.791 | 83% | 0.83 | S | S | * | * | | | trans | -91.2 | 108 | 174.6 | 55.2 | -25.9 | 0 | 0 | 0 | 109.9 | | |
| 10 | E | 58.1 | Low | 57.7 | Low | 178 Ų | 178 | 144.3 Ų | 144.3 | 83% | 0.832 | 83% | 0.825 | S | S | * | * | P | Polyproline II helix | trans | -85.9 | 119.8 | 175.9 | -63.7 | -174 | 120.4 | 0 | 0 | 110.2 | | |
| 11 | T | 56.9 | Low | 58.2 | Low | 125 Ų | 125 | 142.7 Ų | 142.7 | 77% | 0.767 | 82% | 0.819 | S | S | * | * | P | Polyproline II helix | trans | -83.7 | 119 | 175.5 | -59.6 | 0 | 0 | 0 | 0 | 109.4 | | |
| 12 | I | 67.8 | Low | 59.2 | Low | 159 Ų | 159 | 136.4 Ų | 136.4 | 82% | 0.815 | 80% | 0.797 | S | S | * | * | P | Polyproline II helix | trans | -91.5 | 121 | 178.6 | -61.5 | 166 | 0 | 0 | 0 | 108.9 | | |
| 13 | T | 61.1 | Low | 60.1 | Low | 121 Ų | 121 | 136.5 Ų | 136.5 | 74% | 0.742 | 79% | 0.789 | S | S | * | * | | | trans | -101.9 | 108.4 | 175.7 | -43.4 | 0 | 0 | 0 | 0 | 109.3 | | |
| 14 | E | 64.1 | Low | 60.7 | Low | 176 Ų | 176 | 133 Ų | 133 | 82% | 0.822 | 78% | 0.784 | S | S | * | * | | | trans | -87.6 | 123.5 | 177.3 | -159.5 | 173.5 | -179.8 | 0 | 0 | 109.8 | | |
| 15 | T | 64.3 | Low | 61.1 | Low | 121 Ų | 121 | 137.6 Ų | 137.6 | 74% | 0.742 | 79% | 0.79 | S | S | * | * | | | trans | -99.3 | 110.9 | -176 | -38.6 | 0 | 0 | 0 | 0 | 109 | | |
| 16 | I | 68.7 | Low | 61.5 | Low | 148 Ų | 148 | 140.6 Ų | 140.6 | 76% | 0.759 | 79% | 0.793 | S | S | * | * | | | trans | -87.4 | 119 | -179.7 | -61.1 | 164.4 | 0 | 0 | 0 | 109.2 | | |
| 17 | Q | 61 | Low | 62.3 | Low | 185 Ų | 185 | 145.2 Ų | 145.2 | 86% | 0.864 | 79% | 0.794 | S | S | * | * | | | trans | -89.9 | 124.2 | 174.3 | -62.5 | -175.5 | 20.5 | 0 | 0 | 109.9 | | |
| 18 | V | 63.5 | Low | 63 | Low | 130 Ų | 130 | 142.1 Ų | 142.1 | 79% | 0.788 | 79% | 0.789 | S | S | * | * | | | trans | -96.8 | 107.1 | 174 | -179.3 | 0 | 0 | 0 | 0 | 108.3 | | |
| 19 | E | 61.7 | Low | 63.6 | Low | 186 Ų | 186 | 148.2 Ų | 148.2 | 87% | 0.869 | 80% | 0.796 | S | S | * | * | P | Polyproline II helix | trans | -81.5 | 126.1 | 177.1 | -163.6 | 175.4 | 141 | 0 | 0 | 110.3 | | |
| 20 | T | 65.8 | Low | 64.3 | Low | 118 Ų | 118 | 146 Ų | 146 | 72% | 0.724 | 79% | 0.792 | S | S | * | * | P | Polyproline II helix | trans | -94.4 | 129.3 | 178.2 | -54.9 | 0 | 0 | 0 | 0 | 109.3 | | |
| 21 | P | 67.6 | Low | 65.5 | Low | 110 Ų | 110 | 145.5 Ų | 145.5 | 71% | 0.714 | 80% | 0.795 | S | S | * | * | P | Polyproline II helix | trans | -69.3 | 145.5 | -177.7 | 26.6 | -32.9 | 0 | 0 | 0 | 112.2 | | |
| 22 | P | 67.1 | Low | 66.8 | Low | 115 Ų | 115 | 145 Ų | 145 | 75% | 0.747 | 79% | 0.791 | S | S | * | * | P | Polyproline II helix | trans | -70.2 | 147.8 | -178.1 | 28.2 | -33.9 | 0 | 0 | 0 | 112.2 | | |
| 23 | P | 64.3 | Low | 67.7 | Low | 109 Ų | 109 | 144.5 Ų | 144.5 | 71% | 0.708 | 79% | 0.789 | S | S | * | * | P | Polyproline II helix | trans | -67.2 | 149.3 | -180 | 27.2 | -33.6 | 0 | 0 | 0 | 112 | Q25 | P23-Q25 PolarHBondContact O-N 3.08Š|
| 24 | P | 58 | Low | 68.9 | Low | 126 Ų | 126 | 147.5 Ų | 147.5 | 82% | 0.818 | 79% | 0.792 | S | S | * | * | P | Polyproline II helix | trans | -65.8 | 120.4 | -178.2 | 26.1 | -32.9 | 0 | 0 | 0 | 111.1 | Q26 | P24-Q26 PolarHBondContact O-N 3.07Å; P24-Q26 VanDerWaalsContact O-N 3.15Å |
| 25 | Q | 59.2 | Low | 69.9 | Low | 182 Ų | 182 | 146.9 Ų | 146.9 | 85% | 0.85 | 79% | 0.793 | S | S | * | * | | | trans | -72.9 | 100.3 | 175.3 | -67.3 | 168.2 | -13.8 | 0 | 0 | 109 | P23 E27 | P23-Q25 PolarHBondContact O-N 3.08Å; Q25-E27 PolarHBondContact O-N 3.15Å |
| 26 | Q | 62.6 | Low | 70.9 | Confident | 192 Ų | 192 | 152.3 Ų | 152.3 | 90% | 0.897 | 80% | 0.8 | S | S | * | * | | | trans | -71.9 | 98.5 | 167.1 | -88.8 | -178.4 | -78.4 | 0 | 0 | 108.9 | P24 G28 | P24-Q26 PolarHBondContact O-N 3.07Å; P24-Q26 VanDerWaalsContact O-N 3.15Å; Q26-G28 PolarHBondContact O-N 2.99Å |
| 27 | E | 61.8 | Low | 71.7 | Confident | 173 Ų | 173 | 155 Ų | 155 | 81% | 0.808 | 81% | 0.806 | S | S | * | * | | | trans | -59.7 | 120.3 | 172.8 | -67.8 | -162.3 | 133.2 | 0 | 0 | 110.7 | Q25 R29 | Q25-E27 PolarHBondContact O-N 3.15Å; E27-R29 PolarHBondContact O-N 3.24Å; E27-R29 VanDerWaalsContact O-N 3.08Å |
| 28 | G | 64.8 | Low | 72.6 | Confident | 74 Ų | 74 | 156.8 Ų | 156.8 | 76% | 0.763 | 81% | 0.805 | S | S | * | * | | | trans | -62.4 | 106.1 | 179.9 | 0 | 0 | 0 | 0 | 0 | 111.4 | Q26 S30 | Q26-G28 PolarHBondContact O-N 2.99Å; G28-S30 PolarHBondContact O-N 3.23Å |
| 29 | R | 73.4 | Confident | 73.4 | Confident | 236 Ų | 236 | 159.6 Ų | 159.6 | 89% | 0.891 | 81% | 0.806 | S | S | * | * | | | trans | -69.4 | 96.6 | 175.3 | -49.6 | 173.3 | -174.9 | 174.7 | -0.3 | 108.5 | E27 | E27-R29 PolarHBondContact O-N 3.24Å; E27-R29 VanDerWaalsContact O-N 3.08Å |
| 30 | S | 79.7 | Confident | 74.1 | Confident | 103 Ų | 103 | 155.9 Ų | 155.9 | 72% | 0.72 | 80% | 0.797 | S | S | * | * | | | trans | -82.3 | 128.2 | 173.8 | 64.7 | 0 | 0 | 0 | 0 | 110.2 | G28 | G28-S30 PolarHBondContact O-N 3.23Š|
| 31 | L | 82.1 | Confident | 74.7 | Confident | 167 Ų | 167 | 157 Ų | 157 | 87% | 0.874 | 80% | 0.798 | S | S | * | * | | | trans | -95.5 | 114.2 | 172.7 | -64.7 | 175.9 | 0 | 0 | 0 | 108.2 | | |
| 32 | T | 83.9 | Confident | 75.3 | Confident | 114 Ų | 114 | 160 Ų | 160 | 70% | 0.699 | 80% | 0.8 | S | S | * | * | | | trans | -102.5 | 115.4 | 178 | -49.8 | 0 | 0 | 0 | 0 | 110.6 | | |
| 33 | I | 87.2 | Confident | 76.1 | Confident | 148 Ų | 148 | 162.5 Ų | 162.5 | 76% | 0.759 | 80% | 0.799 | S | S | * | * | | | trans | -88.8 | 121.5 | 172.8 | -59 | -174.6 | 0 | 0 | 0 | 109.2 | | |
| 34 | K | 86.5 | Confident | 77.1 | Confident | 185 Ų | 185 | 163.8 Ų | 163.8 | 80% | 0.804 | 81% | 0.805 | S | S | * | * | | | trans | -95.1 | 110.3 | 173.6 | -66.2 | -177.1 | -179.7 | 176.4 | 0 | 109.9 | | |
| 35 | L | 85.7 | Confident | 78.6 | Confident | 162 Ų | 162 | 165.7 Ų | 165.7 | 85% | 0.848 | 80% | 0.803 | S | S | * | * | | | trans | -74 | 138.2 | 173.7 | -67.4 | 86.2 | 0 | 0 | 0 | 110.2 | | |
| 36 | R | 85.6 | Confident | 80.1 | Confident | 236 Ų | 236 | 167 Ų | 167 | 89% | 0.891 | 80% | 0.8 | S | S | * | * | | | trans | -106.6 | 134 | 172.4 | -64.5 | -179.7 | -177.9 | 177.9 | 0.6 | 109.1 | R38 | R36-R38 PolarHBondContact O-N 3.28Š|
| 37 | K | 83.6 | Confident | 81.4 | Confident | 203 Ų | 203 | 160.9 Ų | 160.9 | 88% | 0.883 | 78% | 0.778 | S | S | * | * | P | Polyproline II helix | trans | -65.6 | 123.9 | 173.7 | -168.8 | 173.3 | -178.2 | 177.3 | 0 | 109.1 | | |
| 38 | R | 81.2 | Confident | 82.8 | Confident | 224 Ų | 224 | 159 Ų | 159 | 85% | 0.845 | 79% | 0.785 | S | S | * | * | P | Polyproline II helix | trans | -66.3 | 136.8 | 172.6 | -69.7 | -168.8 | -81.8 | -172.5 | -4 | 109 | R36 T40 | R36-R38 PolarHBondContact O-N 3.28Å; R38-T40 PolarHBondContact O-N 3.45Å |
| 39 | K | 80.2 | Confident | 84.1 | Confident | 188 Ų | 188 | 161.2 Ų | 161.2 | 82% | 0.817 | 78% | 0.779 | S | S | * | * | P | Polyproline II helix | trans | -65.7 | 122.2 | 170 | -66.9 | -178.8 | -179.4 | -178.6 | 0 | 107.5 | D41 | K39-D41 PolarHBondContact O-N 3.31Š|
| 40 | T | 76.8 | Confident | 85 | Confident | 109 Ų | 109 | 153 Ų | 153 | 67% | 0.669 | 76% | 0.755 | S | S | * | * | | | trans | -92.1 | 95.5 | 177.6 | 54.4 | 0 | 0 | 0 | 0 | 108 | R38 K42 | R38-T40 PolarHBondContact O-N 3.45Å; T40-K42 PolarHBondContact O-N 3.42Å |
| 41 | D | 77.3 | Confident | 85.3 | Confident | 142 Ų | 142 | 152.3 Ų | 152.3 | 76% | 0.759 | 75% | 0.746 | S | S | * | * | | | trans | -78.1 | -7.5 | 177.3 | -57 | -45.1 | 0 | 0 | 0 | 112.5 | K39 K43 | K39-D41 PolarHBondContact O-N 3.31Å; D41-K43 PolarHBondContact O-N 3.32Å |
| 42 | K | 80.4 | Confident | 85.5 | Confident | 171 Ų | 171 | 149.9 Ų | 149.9 | 74% | 0.743 | 73% | 0.734 | S | S | * | * | | | trans | -75.3 | 111.7 | 178.3 | -62 | 176.2 | -177.3 | 171.5 | 0 | 109.3 | T40 | T40-K42 PolarHBondContact O-N 3.42Š|
| 43 | K | 84 | Confident | 85.4 | Confident | 168 Ų | 168 | 148.6 Ų | 148.6 | 73% | 0.73 | 72% | 0.723 | S | S | * | * | | | trans | -120.2 | 147.1 | 171.9 | -62.8 | -177.9 | -179.5 | -175.4 | 0 | 109.2 | D41 | D41-K43 PolarHBondContact O-N 3.32Š|
| 44 | V | 84.8 | Confident | 85.1 | Confident | 136 Ų | 136 | 148.7 Ų | 148.7 | 82% | 0.824 | 72% | 0.72 | S | S | * | * | | | trans | -88.2 | 119.1 | 171.6 | 179.7 | 0 | 0 | 0 | 0 | 106.8 | | |
| 45 | E | 90.4 | Very high | 84.7 | Confident | 167 Ų | 167 | 147.4 Ų | 147.4 | 78% | 0.78 | 72% | 0.717 | S | S | * | * | | | trans | -128.6 | 143.2 | 176.5 | -64.7 | -174.4 | 120.1 | 0 | 0 | 108.4 | | |
| 46 | W | 89.9 | Confident | 84.4 | Confident | 209 Ų | 209 | 144.7 Ų | 144.7 | 79% | 0.792 | 70% | 0.701 | S | S | * | * | | | trans | -94.3 | 132.9 | 177.6 | -62.6 | 103.8 | 0 | 0 | 0 | 109.5 | T50 | W46-T50 HydrophobicContact CD2-CG2 3.98Å; W46-T50 HydrophobicContact CZ3-CG2 3.69Å; W46-T50 HydrophobicContact CE3-CG2 3.25Å; W46-T50 HydrophobicContact CB-CG2 4.47Å |
| 47 | S | 90.1 | Very high | 83.8 | Confident | 63 Ų | 63 | 137.2 Ų | 137.2 | 44% | 0.441 | 70% | 0.697 | S | S | . | * | | | trans | -76.4 | 159.8 | 172.6 | 60 | 0 | 0 | 0 | 0 | 110.9 | D49 T50 | S47-D49 WeakPolarHBondContact CB-OD1 3.25Å; S47-D49 PolarHBondContact O-N 3.25Å; S47-D49 VanDerWaalsContact O-N 3.16Å; S47-D49 PolarHBondContact OG-OD1 3.1Å; S47-T50 PolarHBondContact OG-OG1 2.57Å; S47-T50 PolarHBondContact O-OG1 3.02Å; S47-T50 WeakPolarHBondContact O-CB 3.06Å; S47-T50 VanDerWaalsContact O-CB 3.25Å; S47-T50 PolarHBondContact N-OG1 3.1Å; S47-T50 PolarHBondContact O-N 3.3Å |
| 48 | S | 91.9 | Very high | 83.7 | Confident | 135 Ų | 135 | 134 Ų | 134 | 94% | 0.944 | 68% | 0.679 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -62.7 | -20.6 | -179.6 | 53.8 | 0 | 0 | 0 | 0 | 114.2 | T50 | S48-T50 VanDerWaalsContact C-N 3.34Š|
| 49 | D | 91.9 | Very high | 83.5 | Confident | 120 Ų | 120 | 135.2 Ų | 135.2 | 64% | 0.642 | 68% | 0.684 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -88.1 | 0.9 | 176.3 | 65.5 | -69.9 | 0 | 0 | 0 | 113.6 | S47 V51 | S47-D49 WeakPolarHBondContact CB-OD1 3.25Å; S47-D49 PolarHBondContact O-N 3.25Å; S47-D49 VanDerWaalsContact O-N 3.16Å; S47-D49 PolarHBondContact OG-OD1 3.1Å; D49-V51 PolarHBondContact O-N 3.16Å |
| 50 | T | 90.8 | Very high | 82.8 | Confident | 62 Ų | 62 | 131.9 Ų | 131.9 | 38% | 0.38 | 68% | 0.684 | S | S | . | * | | | trans | -62.2 | 121.7 | 177.6 | -61 | 0 | 0 | 0 | 0 | 110 | W46 S47 S48 | W46-T50 HydrophobicContact CD2-CG2 3.98Å; W46-T50 HydrophobicContact CZ3-CG2 3.69Å; W46-T50 HydrophobicContact CE3-CG2 3.25Å; W46-T50 HydrophobicContact CB-CG2 4.47Å; S47-T50 PolarHBondContact OG-OG1 2.57Å; S47-T50 PolarHBondContact O-OG1 3.02Å; S47-T50 WeakPolarHBondContact O-CB 3.06Å; S47-T50 VanDerWaalsContact O-CB 3.25Å; S47-T50 PolarHBondContact N-OG1 3.1Å; S47-T50 PolarHBondContact O-N 3.3Å; S48-T50 VanDerWaalsContact C-N 3.34Å |
| 51 | V | 86.8 | Confident | 82.4 | Confident | 90 Ų | 90 | 131.3 Ų | 131.3 | 55% | 0.545 | 69% | 0.685 | S | S | . | * | | | trans | -104.8 | 127.1 | 177.7 | -179.3 | 0 | 0 | 0 | 0 | 109.9 | D49 N53 M56 | D49-V51 PolarHBondContact O-N 3.16Å; V51-N53 PolarHBondContact O-OD1 2.86Å; V51-M56 HydrophobicContact CG1-SD 3.6Å; V51-M56 VanDerWaalsContact CG1-SD 3.6Å |
| 52 | D | 85.5 | Confident | 82.1 | Confident | 116 Ų | 116 | 135 Ų | 135 | 62% | 0.62 | 69% | 0.694 | S | S | * | * | | | trans | -78.4 | 128.8 | 167.6 | 178.5 | 24.7 | 0 | 0 | 0 | 110.5 | E54 | D52-E54 PolarHBondContact OD1-N 3.37Š|
| 53 | N | 82.6 | Confident | 81.7 | Confident | 86 Ų | 86 | 129.1 Ų | 129.1 | 46% | 0.46 | 68% | 0.675 | S | S | . | * | | | trans | -98.4 | -4.2 | -165.5 | -63.7 | -23.4 | 0 | 0 | 0 | 113.9 | V51 H55 M56 R58 | V51-N53 PolarHBondContact O-OD1 2.86Å; N53-H55 PolarHBondContact O-N 3.15Å; N53-H55 VanDerWaalsContact C-N 3.33Å; N53-M56 PolarHBondContact O-N 3.43Å; N53-R58 PolarHBondContact OD1-NH1 3.29Å; N53-R58 PolarHBondContact OD1-NH2 2.58Å |
| 54 | E | 81.4 | Confident | 80.8 | Confident | 151 Ų | 151 | 126 Ų | 126 | 71% | 0.706 | 67% | 0.673 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -60.1 | -33.6 | -168.3 | -169.7 | 175.1 | 156.2 | 0 | 0 | 114.3 | D52 | D52-E54 PolarHBondContact OD1-N 3.37Š|
| 55 | H | 77.3 | Confident | 80.3 | Confident | 157 Ų | 157 | 125 Ų | 125 | 73% | 0.727 | 67% | 0.67 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -111.7 | 12 | -172.5 | -59.8 | 89.4 | 0 | 0 | 0 | 114.3 | N53 G57 | N53-H55 PolarHBondContact O-N 3.15Å; N53-H55 VanDerWaalsContact C-N 3.33Å; H55-G57 VanDerWaalsContact C-N 3.3Å; H55-G57 PolarHBondContact O-N 3.22Å |
| 56 | M | 79.3 | Confident | 79.6 | Confident | 105 Ų | 105 | 122.8 Ų | 122.8 | 52% | 0.517 | 67% | 0.668 | S | S | . | * | S | Bend | trans | -89.2 | 13.3 | -172.4 | -66.6 | -171.6 | 65.9 | 0 | 0 | 114.3 | V51 N53 R58 | V51-M56 HydrophobicContact CG1-SD 3.6Å; V51-M56 VanDerWaalsContact CG1-SD 3.6Å; N53-M56 PolarHBondContact O-N 3.43Å; M56-R58 PolarHBondContact O-N 3.47Å; M56-R58 PolarHBondContact SD-NH2 3.2Å |
| 57 | G | 74.6 | Confident | 79.1 | Confident | 79 Ų | 79 | 121.7 Ų | 121.7 | 81% | 0.814 | 67% | 0.665 | S | S | * | * | | | trans | 58.6 | 20.5 | 177.4 | 0 | 0 | 0 | 0 | 0 | 114.4 | H55 | H55-G57 VanDerWaalsContact C-N 3.3Å; H55-G57 PolarHBondContact O-N 3.22Å |
| 58 | R | 80.3 | Confident | 78.5 | Confident | 135 Ų | 135 | 126.4 Ų | 126.4 | 51% | 0.509 | 68% | 0.68 | S | S | . | * | P | Polyproline II helix | trans | -80 | 139.8 | -179.8 | -78.5 | -177 | -76.1 | -164.8 | -17.5 | 110.2 | N53 M56 S60 | N53-R58 PolarHBondContact OD1-NH1 3.29Å; N53-R58 PolarHBondContact OD1-NH2 2.58Å; M56-R58 PolarHBondContact O-N 3.47Å; M56-R58 PolarHBondContact SD-NH2 3.2Å; R58-S60 PolarHBondContact O-N 2.96Å |
| 59 | R | 76.2 | Confident | 78 | Confident | 250 Ų | 250 | 126.6 Ų | 126.6 | 94% | 0.943 | 66% | 0.664 | S | S | * | * | P | Polyproline II helix | trans | -63.8 | 118 | 174.4 | -65.6 | -177.1 | -70.1 | 165.4 | -1.3 | 109.2 | | |
| 60 | S | 66.9 | Low | 77.4 | Confident | 118 Ų | 118 | 125.4 Ų | 125.4 | 83% | 0.825 | 66% | 0.663 | S | S | * | * | P | Polyproline II helix | trans | -82.8 | 117.9 | 174.2 | 57.9 | 0 | 0 | 0 | 0 | 110.3 | R58 | R58-S60 PolarHBondContact O-N 2.96Š|
| 61 | S | 68.8 | Low | 76.8 | Confident | 98 Ų | 98 | 130 Ų | 130 | 69% | 0.685 | 68% | 0.677 | S | S | * | * | P | Polyproline II helix | trans | -81.3 | 132.6 | 162 | 45 | 0 | 0 | 0 | 0 | 108.7 | C63 | S61-C63 PolarHBondContact O-N 3.44Š|
| 62 | K | 70.3 | Confident | 76.3 | Confident | 218 Ų | 218 | 133 Ų | 133 | 95% | 0.948 | 69% | 0.685 | S | S | * | * | S | Bend | trans | -70.9 | 13.9 | 175.4 | -164.1 | 175.3 | 175 | 179.1 | 0 | 112.8 | | |
| 63 | C | 72.7 | Confident | 75.1 | Confident | 49 Ų | 49 | 137.9 Ų | 137.9 | 33% | 0.331 | 70% | 0.702 | S | S | . | * | | | trans | -88.9 | 111.5 | 177.9 | -174.6 | 0 | 0 | 0 | 0 | 107.9 | S61 C92 | S61-C63 PolarHBondContact O-N 3.44Å; C63-C92 WeakPolarHBondContact SG-CB 3.41Å |
| 64 | C | 64.8 | Low | 74.2 | Confident | 103 Ų | 103 | 137.2 Ų | 137.2 | 70% | 0.696 | 72% | 0.715 | S | S | * | * | | | trans | -78.1 | 121 | 174.7 | 48.7 | 0 | 0 | 0 | 0 | 109.6 | | |
| 65 | C | 73.3 | Confident | 73.1 | Confident | 114 Ų | 114 | 136 Ų | 136 | 77% | 0.77 | 71% | 0.71 | S | S | * | * | | | trans | -87.2 | 115.3 | 171.4 | -62.1 | 0 | 0 | 0 | 0 | 108.9 | | |
| 66 | V | 77.2 | Confident | 71.9 | Confident | 121 Ų | 121 | 134 Ų | 134 | 73% | 0.733 | 71% | 0.713 | S | S | * | * | | | trans | -83.8 | 121.9 | 170.9 | -177.9 | 0 | 0 | 0 | 0 | 108.3 | E68 | V66-E68 PolarHBondContact O-N 3.46Š|
| 67 | Y | 79 | Confident | 70.8 | Confident | 185 Ų | 185 | 134.8 Ų | 134.8 | 73% | 0.725 | 73% | 0.729 | S | S | * | * | | | trans | -81.3 | 112.3 | 174 | 176 | -102.4 | 0 | 0 | 0 | 110.2 | K69 P70 | Y67-K69 HydrophobicContact CE1-CB 4.08Å; Y67-P70 WeakPolarHBondContact OH-CD 3.43Å |
| 68 | E | 77.3 | Confident | 69.9 | Low | 163 Ų | 163 | 135.5 Ų | 135.5 | 76% | 0.762 | 72% | 0.721 | S | S | * | * | P | Polyproline II helix | trans | -91.1 | 118.4 | 168.8 | -68.1 | -170.1 | -152 | 0 | 0 | 110.1 | V66 P70 | V66-E68 PolarHBondContact O-N 3.46Å; E68-P70 WeakPolarHBondContact O-CD 3.47Å |
| 69 | K | 81.1 | Confident | 68.6 | Low | 139 Ų | 139 | 137 Ų | 137 | 60% | 0.604 | 73% | 0.734 | S | S | * | * | P | Polyproline II helix | trans | -64.9 | 126.2 | 177.6 | -177.9 | 174.5 | -178.4 | 167.1 | 0 | 109.8 | Y67 K71 | Y67-K69 HydrophobicContact CE1-CB 4.08Å; K69-K71 PolarHBondContact O-N 3.44Å; K69-K71 VanDerWaalsContact O-N 3.15Å |
| 70 | P | 80 | Confident | 67.4 | Low | 95 Ų | 95 | 130.4 Ų | 130.4 | 62% | 0.617 | 73% | 0.727 | S | S | * | * | P | Polyproline II helix | trans | -54.8 | 121.8 | 174.4 | -25.7 | 34 | 0 | 0 | 0 | 111 | Y67 E68 | Y67-P70 WeakPolarHBondContact OH-CD 3.43Å; E68-P70 WeakPolarHBondContact O-CD 3.47Å |
| 71 | K | 77.1 | Confident | 66.8 | Low | 158 Ų | 158 | 133.3 Ų | 133.3 | 69% | 0.687 | 73% | 0.727 | S | S | * | * | P | Polyproline II helix | trans | -74.5 | 137 | 177.9 | -65.4 | -179 | -179.5 | 175 | 0 | 109.4 | K69 | K69-K71 PolarHBondContact O-N 3.44Å; K69-K71 VanDerWaalsContact O-N 3.15Å |
| 72 | Q | 76.4 | Confident | 65.9 | Low | 152 Ų | 152 | 131.9 Ų | 131.9 | 71% | 0.71 | 73% | 0.728 | S | S | * | * | P | Polyproline II helix | trans | -73.6 | 139.6 | 174 | -68.3 | 179 | -54.9 | 0 | 0 | 109 | G74 E75 | Q72-G74 PolarHBondContact O-N 3.25Å; Q72-G74 VanDerWaalsContact O-N 3.1Å; Q72-E75 PolarHBondContact O-N 3.35Å |
| 73 | F | 60.1 | Low | 64.9 | Low | 220 Ų | 220 | 128.8 Ų | 128.8 | 97% | 0.965 | 72% | 0.722 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -55.8 | 117.8 | 173 | 163.4 | -96.4 | 0 | 0 | 0 | 109.3 | | |
| 74 | G | 64.3 | Low | 64.1 | Low | 72 Ų | 72 | 133.5 Ų | 133.5 | 74% | 0.742 | 74% | 0.744 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 119.3 | -10.5 | -179.4 | 0 | 0 | 0 | 0 | 0 | 115.8 | Q72 S76 | Q72-G74 PolarHBondContact O-N 3.25Å; Q72-G74 VanDerWaalsContact O-N 3.1Å; G74-S76 PolarHBondContact O-N 3.02Å |
| 75 | E | 57.8 | Low | 63.6 | Low | 126 Ų | 126 | 137.5 Ų | 137.5 | 59% | 0.589 | 75% | 0.752 | S | S | * | * | S | Bend | trans | -81.3 | 97.5 | 169.4 | -62.3 | -173.7 | 110.6 | 0 | 0 | 109 | Q72 | Q72-E75 PolarHBondContact O-N 3.35Š|
| 76 | S | 51.8 | Low | 62.5 | Low | 114 Ų | 114 | 135.4 Ų | 135.4 | 80% | 0.797 | 75% | 0.749 | S | S | * | * | | | trans | -50.4 | 133.5 | -173.7 | -167.4 | 0 | 0 | 0 | 0 | 113.9 | G74 S78 | G74-S76 PolarHBondContact O-N 3.02Å; S76-S78 PolarHBondContact O-N 3.16Å; S76-S78 VanDerWaalsContact O-N 3.1Å |
| 77 | S | 57.3 | Low | 61.3 | Low | 122 Ų | 122 | 133.4 Ų | 133.4 | 85% | 0.853 | 74% | 0.74 | S | S | * | * | S | Bend | trans | -56.9 | 101.2 | 176.4 | -55.9 | 0 | 0 | 0 | 0 | 112.7 | | |
| 78 | S | 56.6 | Low | 59.8 | Low | 94 Ų | 94 | 127.9 Ų | 127.9 | 66% | 0.657 | 74% | 0.739 | S | S | * | * | | | trans | -159 | 7.1 | 165.1 | -166.1 | 0 | 0 | 0 | 0 | 116.5 | S76 | S76-S78 PolarHBondContact O-N 3.16Å; S76-S78 VanDerWaalsContact O-N 3.1Å |
| 79 | E | 51.6 | Low | 58.8 | Low | 166 Ų | 166 | 126.3 Ų | 126.3 | 78% | 0.776 | 75% | 0.746 | S | S | * | * | | | trans | -118.1 | 80.8 | -178.6 | -51 | -87.8 | 119 | 0 | 0 | 108.4 | | |
| 80 | S | 52.1 | Low | 57.5 | Low | 112 Ų | 112 | 123.7 Ų | 123.7 | 78% | 0.783 | 75% | 0.751 | S | S | * | * | | | trans | -117.7 | 62.8 | 170.5 | -177.4 | 0 | 0 | 0 | 0 | 108.7 | | |
| 81 | E | 53.6 | Low | 56.2 | Low | 179 Ų | 179 | 122.9 Ų | 122.9 | 84% | 0.836 | 74% | 0.738 | S | S | * | * | | | trans | -93.5 | 92 | 168.9 | -50.2 | -57.9 | 143.9 | 0 | 0 | 107.2 | | |
| 82 | G | 49.6 | Very low | 55.1 | Low | 68 Ų | 68 | 119.5 Ų | 119.5 | 70% | 0.701 | 73% | 0.734 | S | S | * | * | | | trans | -154.3 | 78.2 | -179 | 0 | 0 | 0 | 0 | 0 | 109.6 | D84 | G82-D84 PolarHBondContact O-N 3.1Š|
| 83 | D | 49.5 | Very low | 54.2 | Low | 153 Ų | 153 | 119.8 Ų | 119.8 | 82% | 0.818 | 74% | 0.738 | S | S | * | * | | | trans | -37.9 | 124.9 | 170.1 | -172 | 50.6 | 0 | 0 | 0 | 112.3 | E85 | D83-E85 PolarHBondContact O-N 2.7Å; D83-E85 VanDerWaalsContact O-N 3.16Å |
| 84 | D | 55.6 | Low | 53.9 | Low | 148 Ų | 148 | 117.1 Ų | 117.1 | 79% | 0.791 | 73% | 0.734 | S | S | * | * | S | Bend | trans | -73 | 92.2 | 178.2 | 171.7 | -128.9 | 0 | 0 | 0 | 109.9 | G82 | G82-D84 PolarHBondContact O-N 3.1Š|
| 85 | E | 53.6 | Low | 53.1 | Low | 186 Ų | 186 | 116.5 Ų | 116.5 | 87% | 0.869 | 73% | 0.727 | S | S | * | * | S | Bend | trans | -150.7 | 61.3 | 156.6 | -73.2 | -150.7 | 118.9 | 0 | 0 | 112.2 | D83 | D83-E85 PolarHBondContact O-N 2.7Å; D83-E85 VanDerWaalsContact O-N 3.16Å |
| 86 | G | 52.1 | Low | 53 | Low | 70 Ų | 70 | 118.6 Ų | 118.6 | 72% | 0.722 | 74% | 0.736 | S | S | * | * | S | Bend | trans | 138 | 110.5 | 155.6 | 0 | 0 | 0 | 0 | 0 | 117.2 | | |
| 87 | C | 50.3 | Low | 53.1 | Low | 79 Ų | 79 | 115.8 Ų | 115.8 | 53% | 0.534 | 73% | 0.725 | S | S | . | * | | | trans | 76 | 60.5 | 169.5 | -165.5 | 0 | 0 | 0 | 0 | 116.1 | S89 | C87-S89 PolarHBondContact O-N 3.24Å; C87-S89 VanDerWaalsContact O-N 3.1Å |
| 88 | G | 48.8 | Very low | 52.9 | Low | 69 Ų | 69 | 119.2 Ų | 119.2 | 71% | 0.711 | 73% | 0.725 | S | S | * | * | | | trans | -57.4 | 108.9 | 155.5 | 0 | 0 | 0 | 0 | 0 | 111.3 | A90 | G88-A90 VanDerWaalsContact C-N 3.26Å; G88-A90 PolarHBondContact O-N 2.97Å |
| 89 | S | 56 | Low | 52.4 | Low | 130 Ų | 130 | 121 Ų | 121 | 91% | 0.909 | 73% | 0.727 | S | S | * | * | S | Bend | trans | 27.7 | 30.1 | 144.4 | -160.5 | 0 | 0 | 0 | 0 | 122.1 | C87 | C87-S89 PolarHBondContact O-N 3.24Å; C87-S89 VanDerWaalsContact O-N 3.1Å |
| 90 | A | 53.9 | Low | 52.4 | Low | 84 Ų | 84 | 122.1 Ų | 122.1 | 69% | 0.694 | 74% | 0.735 | S | S | * | * | S | Bend | trans | -135.6 | -0.2 | 168.2 | 0 | 0 | 0 | 0 | 0 | 113.6 | G88 | G88-A90 VanDerWaalsContact C-N 3.26Å; G88-A90 PolarHBondContact O-N 2.97Å |
| 91 | H | 53.1 | Low | 52.4 | Low | 78 Ų | 78 | 124.1 Ų | 124.1 | 36% | 0.361 | 73% | 0.731 | S | S | . | * | | | trans | -113.4 | 24.5 | -154.3 | -132.8 | -67.5 | 0 | 0 | 0 | 116.6 | H96 | H91-H96 AromaticContact ND1-NE2 3.57Å; H91-H96 AromaticContact ND1-ND1 3.96Å; H91-H96 PolarHBondContact CE1-CE1 3.05Å; H91-H96 AromaticContact ND1-CE1 3.58Å; H91-H96 AromaticContact ND1-CD2 3.95Å; H91-H96 AromaticContact CE1-NE2 3.63Å; H91-H96 VanDerWaalsContact CE1-ND1 3.27Å; H91-H96 AromaticContact CE1-ND1 3.27Å; H91-H96 VanDerWaalsContact CE1-CG 3.49Å; H91-H96 AromaticContact CE1-CG 3.49Å; H91-H96 AromaticContact CE1-CE1 3.34Å; H91-H96 AromaticContact CE1-CD2 3.71Å; H91-H96 PolarHBondContact CE1-ND1 3.27Å |
| 92 | C | 52.8 | Low | 51.9 | Low | 87 Ų | 87 | 118.7 Ų | 118.7 | 59% | 0.588 | 72% | 0.724 | S | S | * | * | S | Bend | trans | -127 | 3.1 | -175.4 | 64.8 | 0 | 0 | 0 | 0 | 118.7 | C63 | C63-C92 WeakPolarHBondContact SG-CB 3.41Š|
| 93 | I | 57.6 | Low | 51.8 | Low | 158 Ų | 158 | 124.1 Ų | 124.1 | 81% | 0.81 | 73% | 0.73 | S | S | * | * | S | Bend | trans | -140.2 | -9.2 | 169.8 | -21.4 | -174.8 | 0 | 0 | 0 | 115.1 | | |
| 94 | L | 54.3 | Low | 51.7 | Low | 165 Ų | 165 | 122.8 Ų | 122.8 | 86% | 0.864 | 73% | 0.733 | S | S | * | * | S | Bend | trans | -153.1 | 91.1 | -178.8 | -139.9 | 73.9 | 0 | 0 | 0 | 112.5 | | |
| 95 | G | 48.4 | Very low | 50.9 | Low | 58 Ų | 58 | 118.9 Ų | 118.9 | 60% | 0.598 | 73% | 0.728 | S | S | * | * | | | trans | 97.9 | 97.5 | 156.3 | 0 | 0 | 0 | 0 | 0 | 117.4 | G97 | G95-G97 PolarHBondContact O-N 3.34Š|
| 96 | H | 54.3 | Low | 50.2 | Low | 171 Ų | 171 | 114.1 Ų | 114.1 | 79% | 0.792 | 73% | 0.729 | S | S | * | * | | | trans | -67.5 | 86.8 | 138.9 | -74.5 | -93.9 | 0 | 0 | 0 | 107.5 | H91 | H91-H96 AromaticContact ND1-NE2 3.57Å; H91-H96 AromaticContact ND1-ND1 3.96Å; H91-H96 PolarHBondContact CE1-CE1 3.05Å; H91-H96 AromaticContact ND1-CE1 3.58Å; H91-H96 AromaticContact ND1-CD2 3.95Å; H91-H96 AromaticContact CE1-NE2 3.63Å; H91-H96 VanDerWaalsContact CE1-ND1 3.27Å; H91-H96 AromaticContact CE1-ND1 3.27Å; H91-H96 VanDerWaalsContact CE1-CG 3.49Å; H91-H96 AromaticContact CE1-CG 3.49Å; H91-H96 AromaticContact CE1-CE1 3.34Å; H91-H96 AromaticContact CE1-CD2 3.71Å; H91-H96 PolarHBondContact CE1-ND1 3.27Å |
| 97 | G | 53.3 | Low | 49.4 | Very low | 55 Ų | 55 | 114.7 Ų | 114.7 | 57% | 0.567 | 74% | 0.735 | S | S | * | * | | | trans | -91.2 | 118.6 | 172.5 | 0 | 0 | 0 | 0 | 0 | 110.4 | G95 | G95-G97 PolarHBondContact O-N 3.34Š|
| 98 | K | 54.1 | Low | 48.8 | Very low | 194 Ų | 194 | 115.1 Ų | 115.1 | 84% | 0.843 | 75% | 0.753 | S | S | * | * | | | trans | 78.2 | 115.3 | 172.5 | -41.1 | 149.3 | 175.4 | -168 | 0 | 110.8 | | |
| 99 | D | 46.3 | Very low | 48.4 | Very low | 132 Ų | 132 | 115.7 Ų | 115.7 | 71% | 0.706 | 76% | 0.758 | S | S | * | * | | | | -142.3 | 130.7 | 56.2 | -67.4 | -62.3 | 0 | 0 | 0 | 113.7 | H101 | D99-H101 PolarHBondContact O-N 3Å; D99-H101 VanDerWaalsContact C-N 3.33Å |
| 100 | M | 51.5 | Low | 48 | Very low | 189 Ų | 189 | 117.2 Ų | 117.2 | 93% | 0.931 | 76% | 0.756 | S | S | * | * | | | trans | -67.6 | 87.5 | 163.4 | -74.9 | -80.3 | 168.2 | 0 | 0 | 109.4 | G102 | M100-G102 PolarHBondContact O-N 3.09Å; M100-G102 VanDerWaalsContact O-N 3.09Å |
| 101 | H | 51.7 | Low | 47.8 | Very low | 153 Ų | 153 | 118.6 Ų | 118.6 | 71% | 0.708 | 76% | 0.761 | S | S | * | * | | | trans | -82.9 | 61.8 | 159.3 | -70.4 | 93.6 | 0 | 0 | 0 | 109.6 | D99 H103 | D99-H101 PolarHBondContact O-N 3Å; D99-H101 VanDerWaalsContact C-N 3.33Å; H101-H103 VanDerWaalsContact C-N 3.29Å; H101-H103 PolarHBondContact O-N 3.05Å |
| 102 | G | 42.8 | Very low | 47.5 | Very low | 66 Ų | 66 | 118.7 Ų | 118.7 | 68% | 0.68 | 78% | 0.783 | S | S | * | * | | | trans | -72.6 | 86.6 | 163.4 | 0 | 0 | 0 | 0 | 0 | 109 | M100 S104 | M100-G102 PolarHBondContact O-N 3.09Å; M100-G102 VanDerWaalsContact O-N 3.09Å; G102-S104 PolarHBondContact O-N 2.88Å |
| 103 | H | 48.8 | Very low | 47 | Very low | 181 Ų | 181 | 118.2 Ų | 118.2 | 84% | 0.838 | 79% | 0.793 | S | S | * | * | | | trans | -68.7 | 84.8 | 162.8 | -95.3 | 95 | 0 | 0 | 0 | 108.6 | H101 G105 | H101-H103 VanDerWaalsContact C-N 3.29Å; H101-H103 PolarHBondContact O-N 3.05Å; H103-G105 PolarHBondContact O-N 3.47Å |
| 104 | S | 46.6 | Very low | 46.7 | Very low | 125 Ų | 125 | 116.8 Ų | 116.8 | 87% | 0.874 | 80% | 0.796 | S | S | * | * | | | trans | -72.8 | 102.9 | 155.7 | 165.1 | 0 | 0 | 0 | 0 | 107.7 | G102 | G102-S104 PolarHBondContact O-N 2.88Š|
| 105 | G | 38.8 | Very low | 46 | Very low | 67 Ų | 67 | 118.1 Ų | 118.1 | 69% | 0.691 | 80% | 0.798 | S | S | * | * | | | trans | -165.7 | 108.5 | 174.1 | 0 | 0 | 0 | 0 | 0 | 110.1 | H103 | H103-G105 PolarHBondContact O-N 3.47Š|
| 106 | G | 38.3 | Very low | 45.8 | Very low | 86 Ų | 86 | 119.4 Ų | 119.4 | 89% | 0.887 | 80% | 0.803 | S | S | * | * | | | trans | -79 | 173.1 | -169.9 | 0 | 0 | 0 | 0 | 0 | 115.8 | | |
| 107 | G | 35.7 | Very low | 45.2 | Very low | 82 Ų | 82 | 123.9 Ų | 123.9 | 85% | 0.845 | 82% | 0.824 | S | S | * | * | | | trans | 117.5 | 97.6 | 153.1 | 0 | 0 | 0 | 0 | 0 | 116.1 | | |
| 108 | G | 38.8 | Very low | 44.8 | Very low | 88 Ų | 88 | 127.4 Ų | 127.4 | 91% | 0.907 | 84% | 0.837 | S | S | * | * | | | trans | 68.2 | 122.9 | 131.1 | 0 | 0 | 0 | 0 | 0 | 120.1 | | |
| 109 | G | 40.1 | Very low | 44.4 | Very low | 80 Ų | 80 | 123.8 Ų | 123.8 | 83% | 0.825 | 84% | 0.836 | S | S | * | * | | | trans | 160.5 | 75.6 | 159 | 0 | 0 | 0 | 0 | 0 | 115.9 | S111 | G109-S111 PolarHBondContact O-N 3.36Š|
| 110 | N | 47.5 | Very low | 44.2 | Very low | 163 Ų | 163 | 123.4 Ų | 123.4 | 87% | 0.872 | 84% | 0.843 | S | S | * | * | | | trans | -59.3 | 124.6 | 165.5 | 173.4 | 72.1 | 0 | 0 | 0 | 111.6 | | |
| 111 | S | 48.4 | Very low | 43.8 | Very low | 113 Ų | 113 | 119.5 Ų | 119.5 | 79% | 0.79 | 84% | 0.838 | S | S | * | * | | | trans | -158.2 | 117.3 | 145.4 | 54.7 | 0 | 0 | 0 | 0 | 110.4 | G109 | G109-S111 PolarHBondContact O-N 3.36Š|
| 112 | G | 48.4 | Very low | 43.3 | Very low | 80 Ų | 80 | 117.4 Ų | 117.4 | 83% | 0.825 | 85% | 0.846 | S | S | * | * | | | trans | -72.8 | 144.1 | 177.9 | 0 | 0 | 0 | 0 | 0 | 112.2 | | |
| 113 | G | 41.2 | Very low | 43.4 | Very low | 77 Ų | 77 | 120.9 Ų | 120.9 | 79% | 0.794 | 86% | 0.858 | S | S | * | * | | | trans | -125.3 | 103 | 164.4 | 0 | 0 | 0 | 0 | 0 | 108.6 | H115 | G113-H115 PolarHBondContact O-N 3.49Š|
| 114 | S | 50.6 | Low | 43 | Very low | 127 Ų | 127 | 116.6 Ų | 116.6 | 89% | 0.888 | 86% | 0.859 | S | S | * | * | | | trans | -63.1 | 122.7 | 171.7 | 48.7 | 0 | 0 | 0 | 0 | 110.7 | | |
| 115 | H | 41.2 | Very low | 42.7 | Very low | 193 Ų | 193 | 115.9 Ų | 115.9 | 89% | 0.894 | 86% | 0.858 | S | S | * | * | | | trans | -103.2 | 107.8 | 165.2 | -153.9 | 68.9 | 0 | 0 | 0 | 107.6 | G113 | G113-H115 PolarHBondContact O-N 3.49Š|
| 116 | A | 43 | Very low | 43 | Very low | 85 Ų | 85 | 120 Ų | 120 | 70% | 0.702 | 87% | 0.872 | S | S | * | * | | | trans | -86.6 | 149.8 | 170 | 0 | 0 | 0 | 0 | 0 | 109.4 | | |
| 117 | H | 43.1 | Very low | 43.4 | Very low | 266 Ų | 266 | 123.1 Ų | 123.1 | 100% | 1.231 | 87% | 0.87 | S | S | * | * | | | trans | -50.1 | 0 | 179.4 | -93.3 | -90.4 | 0 | 0 | 0 | 115.2 | | |