| 1 | M | 64.6 | Low | 73.3 | Confident | 240 Ų | 240 | 140.3 Ų | 140.3 | 100% | 1.182 | 81% | 0.805 | S | S | * | * | | | | 0 | 99.3 | 0 | -64.9 | -150.9 | -64.6 | 0 | 0 | 107.1 | | |
| 2 | T | 66.7 | Low | 74.4 | Confident | 129 Ų | 129 | 142.4 Ų | 142.4 | 79% | 0.791 | 80% | 0.802 | S | S | * | * | | | trans | -84.3 | 112.8 | 174.4 | 55.5 | 0 | 0 | 0 | 0 | 106.1 | D4 | T2-D4 PolarHBondContact O-N 3.16Š|
| 3 | S | 71.8 | Confident | 74.9 | Confident | 97 Ų | 97 | 139.7 Ų | 139.7 | 68% | 0.678 | 79% | 0.794 | S | S | * | * | | | trans | -81.4 | 110.4 | 179.3 | -165.5 | 0 | 0 | 0 | 0 | 107.6 | Q5 | S3-Q5 PolarHBondContact O-N 3.48Å; S3-Q5 WeakPolarHBondContact OG-CG 3.3Å; S3-Q5 VanDerWaalsContact OG-CG 3.26Å |
| 4 | D | 74.1 | Confident | 75.4 | Confident | 157 Ų | 157 | 142.4 Ų | 142.4 | 84% | 0.84 | 80% | 0.797 | S | S | * | * | | | trans | -71.7 | 79.8 | 173.4 | -62.7 | -49.3 | 0 | 0 | 0 | 108.7 | T2 | T2-D4 PolarHBondContact O-N 3.16Š|
| 5 | Q | 71.6 | Confident | 75.8 | Confident | 155 Ų | 155 | 140.9 Ų | 140.9 | 72% | 0.724 | 79% | 0.793 | S | S | * | * | | | trans | -113.2 | 84.3 | 175.9 | -65 | -120.4 | -51.2 | 0 | 0 | 109.1 | S3 | S3-Q5 PolarHBondContact O-N 3.48Å; S3-Q5 WeakPolarHBondContact OG-CG 3.3Å; S3-Q5 VanDerWaalsContact OG-CG 3.26Å |
| 6 | D | 71.9 | Confident | 76.1 | Confident | 163 Ų | 163 | 142.8 Ų | 142.8 | 87% | 0.872 | 79% | 0.793 | S | S | * | * | | | trans | -156.5 | 68.3 | 149 | -91.4 | -37 | 0 | 0 | 0 | 109.1 | K8 | D6-K8 VanDerWaalsContact C-N 3.31Å; D6-K8 PolarHBondContact O-N 2.94Å |
| 7 | A | 72.7 | Confident | 76.1 | Confident | 99 Ų | 99 | 147.9 Ų | 147.9 | 82% | 0.818 | 80% | 0.797 | S | S | * | * | | | trans | -74.6 | 88.1 | 166.6 | 0 | 0 | 0 | 0 | 0 | 108.8 | V9 | A7-V9 PolarHBondContact O-N 3.2Š|
| 8 | K | 76 | Confident | 76.1 | Confident | 171 Ų | 171 | 146 Ų | 146 | 74% | 0.743 | 79% | 0.791 | S | S | * | * | | | trans | -72.1 | 107.8 | 173.2 | -175.3 | 179.8 | -174.8 | -67.2 | 0 | 109.5 | D6 V10 | D6-K8 VanDerWaalsContact C-N 3.31Å; D6-K8 PolarHBondContact O-N 2.94Å; K8-V10 HydrophobicContact CG-CG2 4.42Å; K8-V10 PolarHBondContact O-N 3.13Å |
| 9 | V | 76.1 | Confident | 75.9 | Confident | 135 Ų | 135 | 147.9 Ų | 147.9 | 82% | 0.818 | 79% | 0.794 | S | S | * | * | | | trans | -75 | 121 | 171.4 | -164.5 | 0 | 0 | 0 | 0 | 108.4 | A7 | A7-V9 PolarHBondContact O-N 3.2Š|
| 10 | V | 79.5 | Confident | 75.6 | Confident | 111 Ų | 111 | 148.9 Ų | 148.9 | 67% | 0.673 | 79% | 0.794 | S | S | * | * | | | trans | -103.5 | 115.3 | 172.3 | -176.3 | 0 | 0 | 0 | 0 | 107.3 | K8 | K8-V10 HydrophobicContact CG-CG2 4.42Å; K8-V10 PolarHBondContact O-N 3.13Å |
| 11 | A | 81.5 | Confident | 75.2 | Confident | 86 Ų | 86 | 145.2 Ų | 145.2 | 71% | 0.711 | 79% | 0.792 | S | S | * | * | P | Polyproline II helix | trans | -74.8 | 144.8 | 171.7 | 0 | 0 | 0 | 0 | 0 | 110.2 | | |
| 12 | E | 86.6 | Confident | 75.4 | Confident | 166 Ų | 166 | 142.8 Ų | 142.8 | 78% | 0.776 | 77% | 0.774 | S | S | * | * | P | Polyproline II helix | trans | -69.1 | 127.4 | 174.9 | -170.7 | 175.9 | 171.9 | 0 | 0 | 110.1 | Q14 | E12-Q14 PolarHBondContact O-N 2.72Š|
| 13 | P | 80.3 | Confident | 75.1 | Confident | 107 Ų | 107 | 143.3 Ų | 143.3 | 70% | 0.695 | 77% | 0.772 | S | S | * | * | P | Polyproline II helix | trans | -66.8 | 127.9 | -179.4 | 26.4 | -32.7 | 0 | 0 | 0 | 110.6 | T15 | P13-T15 PolarHBondContact O-N 3.41Š|
| 14 | Q | 82.9 | Confident | 74.5 | Confident | 178 Ų | 178 | 142 Ų | 142 | 83% | 0.832 | 76% | 0.763 | S | S | * | * | P | Polyproline II helix | trans | -71.5 | 123.7 | 174 | -63.7 | -62.8 | -63.5 | 0 | 0 | 109.5 | E12 Q16 | E12-Q14 PolarHBondContact O-N 2.72Å; Q14-Q16 PolarHBondContact O-N 3.27Å |
| 15 | T | 81.5 | Confident | 73.8 | Confident | 120 Ų | 120 | 138.8 Ų | 138.8 | 74% | 0.736 | 76% | 0.758 | S | S | * | * | | | trans | -81 | 114.7 | 177.9 | -59 | 0 | 0 | 0 | 0 | 109.7 | P13 R17 | P13-T15 PolarHBondContact O-N 3.41Å; T15-R17 PolarHBondContact O-N 2.94Å |
| 16 | Q | 80.1 | Confident | 73.2 | Confident | 171 Ų | 171 | 137.8 Ų | 137.8 | 80% | 0.799 | 75% | 0.753 | S | S | * | * | | | trans | -72.9 | 118.3 | 170.2 | -172.1 | 172.7 | 18.1 | 0 | 0 | 109.2 | Q14 V18 | Q14-Q16 PolarHBondContact O-N 3.27Å; Q16-V18 PolarHBondContact O-N 2.99Å |
| 17 | R | 76.6 | Confident | 72.9 | Confident | 230 Ų | 230 | 136.6 Ų | 136.6 | 87% | 0.868 | 75% | 0.746 | S | S | * | * | | | trans | -82.3 | 110 | 172.2 | -61.4 | -67.8 | -115.6 | 157.8 | -0.5 | 108.2 | T15 | T15-R17 PolarHBondContact O-N 2.94Š|
| 18 | V | 75.3 | Confident | 72.6 | Confident | 113 Ų | 113 | 140.2 Ų | 140.2 | 69% | 0.685 | 75% | 0.749 | S | S | * | * | | | trans | -88.1 | 135.3 | 166.4 | -73.2 | 0 | 0 | 0 | 0 | 108.6 | Q16 E20 | Q16-V18 PolarHBondContact O-N 2.99Å; V18-E20 VanDerWaalsContact O-N 3.1Å; V18-E20 PolarHBondContact O-N 2.82Å |
| 19 | Q | 72.2 | Confident | 71.8 | Confident | 182 Ų | 182 | 138.5 Ų | 138.5 | 85% | 0.85 | 75% | 0.748 | S | S | * | * | | | trans | -71.1 | 105.5 | 175 | -172.3 | 65.6 | 77.4 | 0 | 0 | 107.6 | G21 | Q19-G21 PolarHBondContact O-N 3.12Å; Q19-G21 VanDerWaalsContact O-N 3.12Å |
| 20 | E | 70.3 | Confident | 71.3 | Confident | 167 Ų | 167 | 134.9 Ų | 134.9 | 78% | 0.78 | 74% | 0.737 | S | S | * | * | | | trans | -60.3 | 119.1 | 170.9 | -75.6 | 179.8 | 118.7 | 0 | 0 | 107.9 | V18 K22 | V18-E20 VanDerWaalsContact O-N 3.1Å; V18-E20 PolarHBondContact O-N 2.82Å; E20-K22 PolarHBondContact O-N 2.95Å |
| 21 | G | 67.9 | Low | 70.4 | Confident | 73 Ų | 73 | 136 Ų | 136 | 75% | 0.753 | 75% | 0.747 | S | S | * | * | | | trans | -59.1 | 105.3 | -176.9 | 0 | 0 | 0 | 0 | 0 | 109.1 | Q19 D23 | Q19-G21 PolarHBondContact O-N 3.12Å; Q19-G21 VanDerWaalsContact O-N 3.12Å; G21-D23 PolarHBondContact O-N 3.37Å |
| 22 | K | 66.9 | Low | 69.4 | Low | 188 Ų | 188 | 138.7 Ų | 138.7 | 82% | 0.817 | 75% | 0.748 | S | S | * | * | | | trans | -62.7 | 120.3 | 175.4 | -145.5 | 170.6 | -172 | 173 | 0 | 106.9 | E20 S24 | E20-K22 PolarHBondContact O-N 2.95Å; K22-S24 PolarHBondContact O-N 3.32Å; K22-S24 VanDerWaalsContact O-N 3.13Å |
| 23 | D | 61.3 | Low | 68.3 | Low | 141 Ų | 141 | 136 Ų | 136 | 75% | 0.754 | 75% | 0.748 | S | S | * | * | | | trans | -32.7 | 116.2 | -179 | -55.4 | -84.6 | 0 | 0 | 0 | 111.3 | G21 A25 | G21-D23 PolarHBondContact O-N 3.37Å; D23-A25 PolarHBondContact O-N 3.38Å |
| 24 | S | 59.9 | Low | 67.3 | Low | 68 Ų | 68 | 139.3 Ų | 139.3 | 48% | 0.476 | 75% | 0.754 | S | S | . | * | | | trans | -71.2 | 51.6 | 177.6 | -56.5 | 0 | 0 | 0 | 0 | 111.1 | K22 H26 L27 | K22-S24 PolarHBondContact O-N 3.32Å; K22-S24 VanDerWaalsContact O-N 3.13Å; S24-H26 PolarHBondContact O-N 3.46Å; S24-H26 VanDerWaalsContact O-N 3.16Å; S24-L27 PolarHBondContact O-N 3.49Å; S24-L27 WeakPolarHBondContact O-CG 3.26Å; S24-L27 VanDerWaalsContact O-CG 3.3Å |
| 25 | A | 58.8 | Low | 66.1 | Low | 90 Ų | 90 | 136.9 Ų | 136.9 | 74% | 0.744 | 75% | 0.751 | S | S | * | * | G | 310 helix | trans | -67.3 | -5.7 | 171.4 | 0 | 0 | 0 | 0 | 0 | 112.2 | D23 L27 | D23-A25 PolarHBondContact O-N 3.38Å; A25-L27 VanDerWaalsContact C-N 3.27Å; A25-L27 PolarHBondContact O-N 3.1Å |
| 26 | H | 59.4 | Low | 65 | Low | 134 Ų | 134 | 137.4 Ų | 137.4 | 62% | 0.62 | 75% | 0.754 | S | S | * | * | G | 310 helix | trans | -84.3 | 7.7 | 173 | 54.5 | -86 | 0 | 0 | 0 | 113.6 | S24 M28 | S24-H26 PolarHBondContact O-N 3.46Å; S24-H26 VanDerWaalsContact O-N 3.16Å; H26-M28 VanDerWaalsContact C-N 3.26Å; H26-M28 PolarHBondContact O-N 3.4Å |
| 27 | L | 66.2 | Low | 64.2 | Low | 138 Ų | 138 | 134.6 Ų | 134.6 | 72% | 0.723 | 75% | 0.754 | S | S | * | * | G | 310 helix | trans | -78.8 | 0.1 | 175.4 | -66.7 | 178.3 | 0 | 0 | 0 | 114.6 | S24 A25 | S24-L27 PolarHBondContact O-N 3.49Å; S24-L27 WeakPolarHBondContact O-CG 3.26Å; S24-L27 VanDerWaalsContact O-CG 3.3Å; A25-L27 VanDerWaalsContact C-N 3.27Å; A25-L27 PolarHBondContact O-N 3.1Å |
| 28 | M | 64.9 | Low | 63.4 | Low | 176 Ų | 176 | 132.8 Ų | 132.8 | 87% | 0.867 | 76% | 0.755 | S | S | * | * | | | trans | -101.9 | 60.2 | 175.2 | -66.2 | -172.5 | 71.6 | 0 | 0 | 111.5 | H26 | H26-M28 VanDerWaalsContact C-N 3.26Å; H26-M28 PolarHBondContact O-N 3.4Å |
| 29 | N | 60.2 | Low | 62.5 | Low | 135 Ų | 135 | 133.6 Ų | 133.6 | 72% | 0.722 | 76% | 0.76 | S | S | * | * | | | trans | -80.6 | 131.3 | 152.6 | -72.1 | -38.1 | 0 | 0 | 0 | 106.5 | | |
| 30 | G | 66 | Low | 62.2 | Low | 58 Ų | 58 | 130.6 Ų | 130.6 | 60% | 0.598 | 76% | 0.759 | S | S | * | * | S | Bend | trans | -54.9 | -174.7 | 176.9 | 0 | 0 | 0 | 0 | 0 | 113.2 | I32 | G30-I32 PolarHBondContact O-N 3.39Š|
| 31 | P | 59.4 | Low | 61.8 | Low | 135 Ų | 135 | 127.4 Ų | 127.4 | 88% | 0.877 | 76% | 0.756 | S | S | * | * | S | Bend | trans | -43.9 | 112.5 | -162.5 | 19.9 | -33 | 0 | 0 | 0 | 112 | S33 | P31-S33 PolarHBondContact O-N 3.15Š|
| 32 | I | 60.9 | Low | 62 | Low | 142 Ų | 142 | 131.6 Ų | 131.6 | 73% | 0.728 | 76% | 0.759 | S | S | * | * | | | trans | -68.5 | 100.9 | -179 | -54.9 | 174.5 | 0 | 0 | 0 | 105.7 | G30 Q34 | G30-I32 PolarHBondContact O-N 3.39Å; I32-Q34 PolarHBondContact O-N 3.42Å |
| 33 | S | 63 | Low | 61.9 | Low | 111 Ų | 111 | 127.7 Ų | 127.7 | 78% | 0.776 | 75% | 0.753 | S | S | * | * | | | trans | -62.1 | 93.9 | 164.9 | -71.8 | 0 | 0 | 0 | 0 | 107.4 | P31 T35 | P31-S33 PolarHBondContact O-N 3.15Å; S33-T35 PolarHBondContact O-N 3.01Å |
| 34 | Q | 59.1 | Low | 62 | Low | 176 Ų | 176 | 127.2 Ų | 127.2 | 82% | 0.822 | 76% | 0.758 | S | S | * | * | | | trans | -60.2 | 101.8 | 172.6 | -73.3 | -179.6 | -25.9 | 0 | 0 | 108.9 | I32 | I32-Q34 PolarHBondContact O-N 3.42Š|
| 35 | T | 57.4 | Low | 62.4 | Low | 127 Ų | 127 | 132.2 Ų | 132.2 | 78% | 0.779 | 78% | 0.778 | S | S | * | * | | | trans | -112.5 | 93.7 | 154.2 | 46.2 | 0 | 0 | 0 | 0 | 107.8 | S33 S37 | S33-T35 PolarHBondContact O-N 3.01Å; T35-S37 PolarHBondContact O-N 3.29Å |
| 36 | T | 59.7 | Low | 62.7 | Low | 131 Ų | 131 | 133.3 Ų | 133.3 | 80% | 0.804 | 78% | 0.78 | S | S | * | * | | | trans | -61.3 | 119.2 | 161.1 | 49.6 | 0 | 0 | 0 | 0 | 108.3 | | |
| 37 | S | 63 | Low | 62.8 | Low | 112 Ų | 112 | 135.8 Ų | 135.8 | 78% | 0.783 | 79% | 0.792 | S | S | * | * | | | trans | -140.4 | 88.7 | 159.4 | -72.9 | 0 | 0 | 0 | 0 | 107.6 | T35 T39 | T35-S37 PolarHBondContact O-N 3.29Å; S37-T39 PolarHBondContact O-N 3.35Å |
| 38 | Q | 58.5 | Low | 62.6 | Low | 192 Ų | 192 | 135.2 Ų | 135.2 | 90% | 0.897 | 79% | 0.794 | S | S | * | * | | | trans | -72.1 | 116.7 | 160.4 | -68.9 | -177.3 | -25.8 | 0 | 0 | 107.2 | | |
| 39 | T | 57.3 | Low | 62.4 | Low | 129 Ų | 129 | 132.5 Ų | 132.5 | 79% | 0.791 | 79% | 0.79 | S | S | * | * | | | trans | -144.2 | 105.6 | 156.3 | -71.1 | 0 | 0 | 0 | 0 | 107.9 | S37 | S37-T39 PolarHBondContact O-N 3.35Š|
| 40 | S | 65.8 | Low | 62.5 | Low | 119 Ų | 119 | 130.7 Ų | 130.7 | 83% | 0.832 | 79% | 0.794 | S | S | * | * | | | trans | -65.9 | 126.6 | 163.6 | 175.8 | 0 | 0 | 0 | 0 | 109.1 | | |
| 41 | S | 62.2 | Low | 62.3 | Low | 101 Ų | 101 | 134 Ų | 134 | 71% | 0.706 | 80% | 0.802 | S | S | * | * | | | | 178.5 | 120.5 | 126.3 | 50.7 | 0 | 0 | 0 | 0 | 108.7 | | |
| 42 | I | 72.8 | Confident | 62.6 | Low | 161 Ų | 161 | 137 Ų | 137 | 83% | 0.826 | 80% | 0.802 | S | S | * | * | P | Polyproline II helix | trans | -64.4 | 128.7 | 174.6 | -59.5 | 173 | 0 | 0 | 0 | 107.7 | | |
| 43 | P | 64.4 | Low | 62.7 | Low | 106 Ų | 106 | 136.6 Ų | 136.6 | 69% | 0.688 | 81% | 0.805 | S | S | * | * | P | Polyproline II helix | trans | -69.6 | 138.2 | 173.2 | 27.4 | -31.7 | 0 | 0 | 0 | 110.1 | L45 | P43-L45 PolarHBondContact O-N 2.98Š|
| 44 | P | 63.9 | Low | 62.7 | Low | 131 Ų | 131 | 136.1 Ų | 136.1 | 85% | 0.851 | 80% | 0.802 | S | S | * | * | P | Polyproline II helix | trans | -62.4 | 137.8 | -179.4 | 23.8 | -31.4 | 0 | 0 | 0 | 111.7 | | |
| 45 | L | 68 | Low | 62.9 | Low | 173 Ų | 173 | 136.5 Ų | 136.5 | 91% | 0.906 | 80% | 0.804 | S | S | * | * | P | Polyproline II helix | trans | -58.3 | 139.8 | -176.1 | -73 | 159.3 | 0 | 0 | 0 | 112.2 | P43 Q47 | P43-L45 PolarHBondContact O-N 2.98Å; L45-Q47 PolarHBondContact O-N 3.01Å |
| 46 | S | 64.2 | Low | 62.9 | Low | 113 Ų | 113 | 138.7 Ų | 138.7 | 79% | 0.79 | 81% | 0.81 | S | S | * | * | | | trans | -45.1 | 124.7 | 179.4 | -172.2 | 0 | 0 | 0 | 0 | 112.8 | V48 | S46-V48 PolarHBondContact O-N 3.11Š|
| 47 | Q | 62.7 | Low | 62.9 | Low | 185 Ų | 185 | 142.9 Ų | 142.9 | 86% | 0.864 | 83% | 0.827 | S | S | * | * | | | trans | -60.2 | 122.3 | 174.2 | -78.7 | 179.9 | 14.3 | 0 | 0 | 110.2 | L45 | L45-Q47 PolarHBondContact O-N 3.01Š|
| 48 | V | 61.8 | Low | 62.9 | Low | 127 Ų | 127 | 144.4 Ų | 144.4 | 77% | 0.77 | 83% | 0.829 | S | S | * | * | | | trans | -66.9 | 136.7 | 162 | -175.1 | 0 | 0 | 0 | 0 | 107.5 | S46 A50 | S46-V48 PolarHBondContact O-N 3.11Å; V48-A50 PolarHBondContact O-N 3.4Å |
| 49 | P | 59.1 | Low | 63.2 | Low | 119 Ų | 119 | 141.9 Ų | 141.9 | 77% | 0.773 | 83% | 0.826 | S | S | * | * | | | trans | -58.9 | 113.9 | 179.4 | -22.3 | 32.3 | 0 | 0 | 0 | 110.5 | T51 | P49-T51 PolarHBondContact O-N 3.2Å; P49-T51 VanDerWaalsContact O-N 3.15Å |
| 50 | A | 63 | Low | 63.5 | Low | 97 Ų | 97 | 142.6 Ų | 142.6 | 80% | 0.802 | 83% | 0.828 | S | S | * | * | | | trans | -65.7 | 114.1 | 167.9 | 0 | 0 | 0 | 0 | 0 | 107.4 | V48 K52 | V48-A50 PolarHBondContact O-N 3.4Å; A50-K52 PolarHBondContact O-N 3.01Å; A50-K52 VanDerWaalsContact O-N 3.11Å |
| 51 | T | 61.4 | Low | 63.4 | Low | 128 Ų | 128 | 144 Ų | 144 | 79% | 0.785 | 83% | 0.827 | S | S | * | * | | | trans | -52.2 | 117.7 | 173.2 | 37.6 | 0 | 0 | 0 | 0 | 109.4 | P49 V53 | P49-T51 PolarHBondContact O-N 3.2Å; P49-T51 VanDerWaalsContact O-N 3.15Å; T51-V53 PolarHBondContact O-N 3.37Å |
| 52 | K | 65.3 | Low | 63.4 | Low | 198 Ų | 198 | 146.7 Ų | 146.7 | 86% | 0.861 | 84% | 0.835 | S | S | * | * | | | trans | -65.9 | 100.2 | 176.3 | -142.9 | -173.6 | -168.5 | -121.3 | 0 | 107.9 | A50 S54 | A50-K52 PolarHBondContact O-N 3.01Å; A50-K52 VanDerWaalsContact O-N 3.11Å; K52-S54 VanDerWaalsContact C-N 3.26Å; K52-S54 PolarHBondContact O-N 3.39Å |
| 53 | V | 63.6 | Low | 62.8 | Low | 132 Ų | 132 | 145.7 Ų | 145.7 | 80% | 0.8 | 84% | 0.835 | S | S | * | * | | | trans | -74.4 | 90.9 | 167.1 | -175.4 | 0 | 0 | 0 | 0 | 105.6 | T51 E55 | T51-V53 PolarHBondContact O-N 3.37Å; V53-E55 PolarHBondContact O-N 3.35Å |
| 54 | S | 63 | Low | 62.7 | Low | 101 Ų | 101 | 148.6 Ų | 148.6 | 71% | 0.706 | 85% | 0.846 | S | S | * | * | | | trans | -59.2 | 129.4 | 174.4 | -164.4 | 0 | 0 | 0 | 0 | 108.2 | K52 L56 | K52-S54 VanDerWaalsContact C-N 3.26Å; K52-S54 PolarHBondContact O-N 3.39Å; S54-L56 PolarHBondContact O-N 3.38Å |
| 55 | E | 64 | Low | 62.6 | Low | 185 Ų | 185 | 149.9 Ų | 149.9 | 86% | 0.864 | 85% | 0.846 | S | S | * | * | | | trans | -39 | 122.8 | -172.2 | -63.9 | 168.3 | -171 | 0 | 0 | 113.2 | V53 N57 | V53-E55 PolarHBondContact O-N 3.35Å; E55-N57 PolarHBondContact O-N 2.87Å |
| 56 | L | 58.1 | Low | 62.2 | Low | 173 Ų | 173 | 148 Ų | 148 | 91% | 0.906 | 84% | 0.841 | S | S | * | * | | | trans | -74.5 | 113.8 | 166.1 | -173.4 | 65.3 | 0 | 0 | 0 | 106.8 | S54 | S54-L56 PolarHBondContact O-N 3.38Š|
| 57 | N | 59.8 | Low | 62 | Low | 218 Ų | 218 | 151.2 Ų | 151.2 | 100% | 1.166 | 85% | 0.845 | S | S | * | * | | | trans | -47 | 0 | 167.7 | 157 | 6.5 | 0 | 0 | 0 | 111.1 | E55 | E55-N57 PolarHBondContact O-N 2.87Š|