| 1 | M | 41.5 | Very low | 56.6 | Low | 228 Ų | 228 | 146.7 Ų | 146.7 | 100% | 1.123 | 77% | 0.77 | S | S | * | * | | | | 0 | 116 | 0 | -78.1 | 171.9 | -102.9 | 0 | 0 | 105.8 | | |
| 2 | L | 48.8 | Very low | 56.9 | Low | 150 Ų | 150 | 146.4 Ų | 146.4 | 79% | 0.785 | 77% | 0.768 | S | S | * | * | | | trans | -89 | 102 | -178.5 | -93.3 | 147.3 | 0 | 0 | 0 | 107.3 | H4 | L2-H4 PolarHBondContact O-N 3.01Š|
| 3 | D | 51.4 | Low | 57.5 | Low | 145 Ų | 145 | 146.5 Ų | 146.5 | 78% | 0.775 | 77% | 0.769 | S | S | * | * | | | trans | -74.4 | 91.8 | 177.9 | -64.1 | -53.3 | 0 | 0 | 0 | 109.7 | T5 | D3-T5 PolarHBondContact O-N 2.95Š|
| 4 | H | 60.4 | Low | 58 | Low | 160 Ų | 160 | 146.5 Ų | 146.5 | 74% | 0.741 | 77% | 0.769 | S | S | * | * | | | trans | -87.4 | 74 | 171.7 | -66.4 | -41 | 0 | 0 | 0 | 110.6 | L2 | L2-H4 PolarHBondContact O-N 3.01Š|
| 5 | T | 58.8 | Low | 58.5 | Low | 135 Ų | 135 | 147.2 Ų | 147.2 | 83% | 0.828 | 77% | 0.774 | S | S | * | * | | | trans | -133.8 | 60.2 | 167.3 | 49.7 | 0 | 0 | 0 | 0 | 111.1 | D3 | D3-T5 PolarHBondContact O-N 2.95Š|
| 6 | R | 55.8 | Low | 58.5 | Low | 197 Ų | 197 | 146.6 Ų | 146.6 | 74% | 0.743 | 77% | 0.771 | S | S | * | * | | | trans | -120.7 | 109.7 | 160.5 | -164.1 | 168.8 | -177 | 173 | -2.3 | 107.9 | E9 | R6-E9 IonicContact NE-OE1 3.62Å; R6-E9 IonicContact NH2-OE1 2.74Å; R6-E9 PolarHBondContact NH2-OE1 3.4Å; R6-E9 IonicContact NH2-OE2 3.52Å; R6-E9 IonicContact CZ-OE1 3.55Å |
| 7 | A | 64.4 | Low | 58.8 | Low | 82 Ų | 82 | 146.5 Ų | 146.5 | 68% | 0.678 | 77% | 0.771 | S | S | * | * | | | trans | -57.7 | 145.6 | 170.7 | 0 | 0 | 0 | 0 | 0 | 109.1 | E9 | A7-E9 PolarHBondContact O-N 3.27Å; A7-E9 VanDerWaalsContact O-N 3.16Å |
| 8 | P | 58.2 | Low | 58.8 | Low | 113 Ų | 113 | 144 Ų | 144 | 73% | 0.734 | 76% | 0.762 | S | S | * | * | | | trans | -64.6 | 119.6 | -180 | 25.5 | -31.4 | 0 | 0 | 0 | 109.4 | L10 | P8-L10 PolarHBondContact O-N 3.06Å; P8-L10 VanDerWaalsContact O-N 3.11Å |
| 9 | E | 63 | Low | 58.8 | Low | 127 Ų | 127 | 140.5 Ų | 140.5 | 59% | 0.593 | 75% | 0.751 | S | S | * | * | | | trans | -67.8 | 105.7 | 170.9 | -78.9 | 174.8 | -168.3 | 0 | 0 | 108.2 | R6 A7 N11 | R6-E9 IonicContact NE-OE1 3.62Å; R6-E9 IonicContact NH2-OE1 2.74Å; R6-E9 PolarHBondContact NH2-OE1 3.4Å; R6-E9 IonicContact NH2-OE2 3.52Å; R6-E9 IonicContact CZ-OE1 3.55Å; A7-E9 PolarHBondContact O-N 3.27Å; A7-E9 VanDerWaalsContact O-N 3.16Å; E9-N11 PolarHBondContact O-N 2.87Å; E9-N11 VanDerWaalsContact O-N 3.15Å |
| 10 | L | 62.3 | Low | 58.7 | Low | 148 Ų | 148 | 141.3 Ų | 141.3 | 78% | 0.775 | 76% | 0.755 | S | S | * | * | | | trans | -79.3 | 91.2 | 173.4 | -66.3 | 177 | 0 | 0 | 0 | 108.5 | P8 L12 | P8-L10 PolarHBondContact O-N 3.06Å; P8-L10 VanDerWaalsContact O-N 3.11Å; L10-L12 PolarHBondContact O-N 2.85Å |
| 11 | N | 57.9 | Low | 58.6 | Low | 129 Ų | 129 | 138.8 Ų | 138.8 | 69% | 0.69 | 75% | 0.748 | S | S | * | * | | | trans | -77.6 | 103.9 | 168.5 | -63.1 | -60.1 | 0 | 0 | 0 | 107.9 | E9 | E9-N11 PolarHBondContact O-N 2.87Å; E9-N11 VanDerWaalsContact O-N 3.15Å |
| 12 | L | 60.5 | Low | 59.4 | Low | 143 Ų | 143 | 134 Ų | 134 | 75% | 0.749 | 74% | 0.735 | S | S | * | * | | | trans | -90.3 | 96.8 | 174.5 | -83.9 | 150.3 | 0 | 0 | 0 | 108.4 | L10 L14 | L10-L12 PolarHBondContact O-N 2.85Å; L12-L14 PolarHBondContact O-N 2.85Å |
| 13 | D | 64.8 | Low | 60.1 | Low | 147 Ų | 147 | 137.4 Ų | 137.4 | 79% | 0.786 | 74% | 0.743 | S | S | * | * | | | trans | -75.7 | 104.3 | 169.5 | -69.1 | -30.1 | 0 | 0 | 0 | 108.4 | D15 | D13-D15 PolarHBondContact O-N 2.96Š|
| 14 | L | 64.5 | Low | 60.2 | Low | 147 Ų | 147 | 133.5 Ų | 133.5 | 77% | 0.77 | 74% | 0.737 | S | S | * | * | | | trans | -84.8 | 99.3 | 174.9 | -72.8 | 167.4 | 0 | 0 | 0 | 108.6 | L12 L16 | L12-L14 PolarHBondContact O-N 2.85Å; L14-L16 VanDerWaalsContact C-N 3.29Å; L14-L16 PolarHBondContact O-N 3.21Å |
| 15 | D | 64.4 | Low | 60 | Low | 157 Ų | 157 | 131.7 Ų | 131.7 | 84% | 0.84 | 74% | 0.743 | S | S | * | * | | | trans | -66 | 92.5 | 166.4 | -77.6 | -30.6 | 0 | 0 | 0 | 108.8 | D13 D17 | D13-D15 PolarHBondContact O-N 2.96Å; D15-D17 VanDerWaalsContact C-N 3.27Å; D15-D17 PolarHBondContact O-N 3.07Å |
| 16 | L | 59.8 | Low | 60.4 | Low | 138 Ų | 138 | 134.1 Ų | 134.1 | 72% | 0.723 | 75% | 0.747 | S | S | * | * | | | trans | -79.8 | 77.2 | -178.4 | -153.1 | 86.1 | 0 | 0 | 0 | 109.3 | L14 V18 | L14-L16 VanDerWaalsContact C-N 3.29Å; L14-L16 PolarHBondContact O-N 3.21Å; L16-V18 HydrophobicContact CB-CG2 4.37Å; L16-V18 HydrophobicContact CD2-CG2 3.33Å; L16-V18 HydrophobicContact CG-CG2 3.55Å; L16-V18 PolarHBondContact O-N 3.03Å |
| 17 | D | 62.7 | Low | 60.2 | Low | 145 Ų | 145 | 134 Ų | 134 | 78% | 0.775 | 75% | 0.752 | S | S | * | * | | | trans | -72.8 | 78.3 | 170.2 | -116.4 | -24.3 | 0 | 0 | 0 | 109.3 | D15 S19 | D15-D17 VanDerWaalsContact C-N 3.27Å; D15-D17 PolarHBondContact O-N 3.07Å; D17-S19 PolarHBondContact O-N 2.91Å |
| 18 | V | 58.7 | Low | 60.3 | Low | 101 Ų | 101 | 133.4 Ų | 133.4 | 61% | 0.612 | 75% | 0.753 | S | S | * | * | | | trans | -75.7 | 64.6 | 175.1 | -172.9 | 0 | 0 | 0 | 0 | 109 | L16 | L16-V18 HydrophobicContact CB-CG2 4.37Å; L16-V18 HydrophobicContact CD2-CG2 3.33Å; L16-V18 HydrophobicContact CG-CG2 3.55Å; L16-V18 PolarHBondContact O-N 3.03Å |
| 19 | S | 58.7 | Low | 60.5 | Low | 78 Ų | 78 | 134 Ų | 134 | 55% | 0.545 | 75% | 0.75 | S | S | . | * | | | trans | -129.7 | 20.1 | 179.8 | 67.2 | 0 | 0 | 0 | 0 | 113.7 | D17 | D17-S19 PolarHBondContact O-N 2.91Š|
| 20 | N | 57.7 | Low | 60.2 | Low | 155 Ų | 155 | 134.5 Ų | 134.5 | 83% | 0.829 | 76% | 0.757 | S | S | * | * | | | trans | -146.3 | 56.7 | 165.4 | -78.5 | -61.8 | 0 | 0 | 0 | 112.4 | P22 | N20-P22 WeakPolarHBondContact O-CD 3.45Š|
| 21 | S | 57.2 | Low | 60.1 | Low | 89 Ų | 89 | 136.7 Ų | 136.7 | 62% | 0.622 | 76% | 0.761 | S | S | * | * | | | trans | -69.3 | 123.8 | 164.9 | -61.5 | 0 | 0 | 0 | 0 | 109.2 | K23 | S21-K23 PolarHBondContact O-N 2.88Š|
| 22 | P | 57 | Low | 60.3 | Low | 128 Ų | 128 | 139.3 Ų | 139.3 | 83% | 0.831 | 77% | 0.766 | S | S | * | * | | | trans | -62.4 | 111.4 | 177.3 | -16.9 | 28.8 | 0 | 0 | 0 | 109.6 | N20 G24 | N20-P22 WeakPolarHBondContact O-CD 3.45Å; P22-G24 VanDerWaalsContact C-N 3.3Å; P22-G24 PolarHBondContact O-N 3.37Å |
| 23 | K | 62.9 | Low | 60.5 | Low | 221 Ų | 221 | 140.5 Ų | 140.5 | 96% | 0.961 | 77% | 0.768 | S | S | * | * | | | trans | -70.4 | 88.5 | 167.4 | -83.3 | 177.7 | 174 | 167.7 | 0 | 108.1 | S21 | S21-K23 PolarHBondContact O-N 2.88Š|
| 24 | G | 55.2 | Low | 60.5 | Low | 64 Ų | 64 | 142 Ų | 142 | 66% | 0.66 | 77% | 0.77 | S | S | * | * | | | trans | -166 | 82.6 | -176.5 | 0 | 0 | 0 | 0 | 0 | 114.6 | P22 | P22-G24 VanDerWaalsContact C-N 3.3Å; P22-G24 PolarHBondContact O-N 3.37Å |
| 25 | S | 56.1 | Low | 60.4 | Low | 122 Ų | 122 | 142.7 Ų | 142.7 | 85% | 0.853 | 78% | 0.775 | S | S | * | * | | | trans | 38.7 | 104.9 | 145.8 | -151.3 | 0 | 0 | 0 | 0 | 119.9 | | |
| 26 | M | 66.1 | Low | 60.5 | Low | 185 Ų | 185 | 143.2 Ų | 143.2 | 91% | 0.911 | 78% | 0.776 | S | S | * | * | | | trans | -33.4 | 124 | 158.8 | -175.7 | 156.6 | 57.1 | 0 | 0 | 115.7 | | |
| 27 | K | 52.3 | Low | 61 | Low | 195 Ų | 195 | 142.3 Ų | 142.3 | 85% | 0.848 | 78% | 0.78 | S | S | * | * | | | trans | -140.9 | 100.1 | 147.3 | -166.2 | 167.4 | -178.9 | 179.4 | 0 | 108.4 | N29 | K27-N29 PolarHBondContact O-N 2.94Š|
| 28 | G | 66.2 | Low | 61.5 | Low | 69 Ų | 69 | 140.4 Ų | 140.4 | 71% | 0.711 | 78% | 0.776 | S | S | * | * | | | trans | -64 | 126.8 | 174.3 | 0 | 0 | 0 | 0 | 0 | 110.6 | | |
| 29 | N | 61.7 | Low | 62 | Low | 126 Ų | 126 | 141.6 Ų | 141.6 | 67% | 0.674 | 79% | 0.786 | S | S | * | * | | | trans | -168.3 | 125.6 | 139.2 | 50.8 | 7.4 | 0 | 0 | 0 | 110.9 | K27 | K27-N29 PolarHBondContact O-N 2.94Š|
| 30 | N | 57.5 | Low | 62.7 | Low | 137 Ų | 137 | 145.3 Ų | 145.3 | 73% | 0.733 | 80% | 0.799 | S | S | * | * | | | trans | 61.7 | 82.1 | 165.6 | -55.8 | -62.9 | 0 | 0 | 0 | 116.2 | K32 | N30-K32 PolarHBondContact O-N 3.01Š|
| 31 | F | 60 | Low | 63.1 | Low | 195 Ų | 195 | 143.4 Ų | 143.4 | 86% | 0.855 | 80% | 0.795 | S | S | * | * | | | trans | -55.6 | 97.6 | 144.4 | -166.7 | -95.4 | 0 | 0 | 0 | 106.3 | E33 | F31-E33 VanDerWaalsContact C-N 3.32Å; F31-E33 HydrophobicContact CD1-CG 4.22Å; F31-E33 HydrophobicContact CE1-CG 4.46Å; F31-E33 PolarHBondContact O-N 3.11Å |
| 32 | K | 62.6 | Low | 63.7 | Low | 183 Ų | 183 | 147.8 Ų | 147.8 | 80% | 0.796 | 81% | 0.808 | S | S | * | * | | | trans | -69.3 | 101.1 | 167.4 | -77 | -175.5 | 174.8 | -174.6 | 0 | 104.9 | N30 Q34 | N30-K32 PolarHBondContact O-N 3.01Å; K32-Q34 PolarHBondContact O-N 3.01Å |
| 33 | E | 65.3 | Low | 64.3 | Low | 168 Ų | 168 | 150.7 Ų | 150.7 | 79% | 0.785 | 81% | 0.81 | S | S | * | * | | | trans | -45.1 | 119.5 | 162 | -76 | 171.9 | 113.9 | 0 | 0 | 106.5 | F31 D35 | F31-E33 VanDerWaalsContact C-N 3.32Å; F31-E33 HydrophobicContact CD1-CG 4.22Å; F31-E33 HydrophobicContact CE1-CG 4.46Å; F31-E33 PolarHBondContact O-N 3.11Å; E33-D35 PolarHBondContact O-N 3.15Å |
| 34 | Q | 64.7 | Low | 64.1 | Low | 178 Ų | 178 | 143.5 Ų | 143.5 | 83% | 0.832 | 80% | 0.798 | S | S | * | * | | | trans | -60.4 | 129.8 | 176.4 | -65.9 | -134.1 | -17.3 | 0 | 0 | 107.3 | K32 L36 | K32-Q34 PolarHBondContact O-N 3.01Å; Q34-L36 PolarHBondContact O-N 3.29Å |
| 35 | D | 61.3 | Low | 64.3 | Low | 163 Ų | 163 | 148.5 Ų | 148.5 | 87% | 0.872 | 81% | 0.809 | S | S | * | * | | | trans | -50.2 | 112.1 | 176 | -74.5 | -48.6 | 0 | 0 | 0 | 108.2 | E33 C37 | E33-D35 PolarHBondContact O-N 3.15Å; D35-C37 PolarHBondContact O-N 3.23Å |
| 36 | L | 67.3 | Low | 64.3 | Low | 167 Ų | 167 | 146.1 Ų | 146.1 | 87% | 0.874 | 80% | 0.804 | S | S | * | * | | | trans | -53.2 | 121.1 | 173.8 | -70.9 | 164.2 | 0 | 0 | 0 | 106.5 | Q34 | Q34-L36 PolarHBondContact O-N 3.29Š|
| 37 | C | 69.5 | Low | 64 | Low | 119 Ų | 119 | 147.1 Ų | 147.1 | 80% | 0.804 | 80% | 0.803 | S | S | * | * | | | trans | -41.6 | 128.7 | 179.6 | -148.9 | 0 | 0 | 0 | 0 | 109.2 | D35 | D35-C37 PolarHBondContact O-N 3.23Š|
| 38 | P | 73.9 | Confident | 64.2 | Low | 105 Ų | 105 | 141.1 Ų | 141.1 | 68% | 0.682 | 80% | 0.797 | S | S | * | * | P | Polyproline II helix | trans | -57.4 | 137 | -173.3 | 21.9 | -31.8 | 0 | 0 | 0 | 109.1 | L40 | P38-L40 PolarHBondContact O-N 2.83Š|
| 39 | P | 69.8 | Low | 63.2 | Low | 126 Ų | 126 | 144.2 Ų | 144.2 | 82% | 0.818 | 80% | 0.802 | S | S | * | * | P | Polyproline II helix | trans | -57.4 | 129.7 | -177.3 | 22.9 | -31.9 | 0 | 0 | 0 | 108.9 | | |
| 40 | L | 71.6 | Confident | 62.9 | Low | 157 Ų | 157 | 143 Ų | 143 | 82% | 0.822 | 80% | 0.803 | S | S | * | * | P | Polyproline II helix | trans | -55.1 | 139.1 | 174.8 | -69 | 170.4 | 0 | 0 | 0 | 108.8 | P38 M42 | P38-L40 PolarHBondContact O-N 2.83Å; L40-M42 PolarHBondContact O-N 3.27Å |
| 41 | P | 68.1 | Low | 62.9 | Low | 115 Ų | 115 | 141.2 Ų | 141.2 | 75% | 0.747 | 80% | 0.797 | S | S | * | * | P | Polyproline II helix | trans | -60.3 | 116.9 | -179.8 | 23.8 | -31.9 | 0 | 0 | 0 | 108.9 | Q43 | P41-Q43 PolarHBondContact O-N 2.96Š|
| 42 | M | 68.1 | Low | 62.7 | Low | 181 Ų | 181 | 140.6 Ų | 140.6 | 89% | 0.892 | 79% | 0.794 | S | S | * | * | | | trans | -60 | 110.1 | 166.8 | -75.9 | -163 | 69.3 | 0 | 0 | 107.5 | L40 G44 | L40-M42 PolarHBondContact O-N 3.27Å; M42-G44 PolarHBondContact O-N 3.16Å |
| 43 | Q | 70.8 | Confident | 62.4 | Low | 189 Ų | 189 | 138.8 Ų | 138.8 | 88% | 0.883 | 79% | 0.793 | S | S | * | * | | | trans | -60.7 | 107.8 | 169.1 | -68.2 | -176.3 | -7.6 | 0 | 0 | 107 | P41 L45 | P41-Q43 PolarHBondContact O-N 2.96Å; Q43-L45 PolarHBondContact O-N 3.15Å |
| 44 | G | 57.9 | Low | 62 | Low | 69 Ų | 69 | 142.2 Ų | 142.2 | 71% | 0.711 | 80% | 0.799 | S | S | * | * | | | trans | -55.7 | 126.6 | -173.5 | 0 | 0 | 0 | 0 | 0 | 110.8 | M42 G46 | M42-G44 PolarHBondContact O-N 3.16Å; G44-G46 VanDerWaalsContact C-N 3.27Å; G44-G46 PolarHBondContact O-N 2.89Å |
| 45 | L | 59.7 | Low | 61.7 | Low | 169 Ų | 169 | 145.1 Ų | 145.1 | 89% | 0.885 | 80% | 0.802 | S | S | * | * | | | trans | -57.6 | 97.2 | 161.1 | -174.4 | 67.6 | 0 | 0 | 0 | 107.1 | Q43 K47 | Q43-L45 PolarHBondContact O-N 3.15Å; L45-K47 PolarHBondContact O-N 2.99Å |
| 46 | G | 56.2 | Low | 61.6 | Low | 72 Ų | 72 | 152.8 Ų | 152.8 | 74% | 0.742 | 82% | 0.819 | S | S | * | * | | | trans | -57.7 | 109.3 | -177.9 | 0 | 0 | 0 | 0 | 0 | 110 | G44 G48 | G44-G46 VanDerWaalsContact C-N 3.27Å; G44-G46 PolarHBondContact O-N 2.89Å; G46-G48 PolarHBondContact O-N 2.93Å |
| 47 | K | 60 | Low | 61.3 | Low | 206 Ų | 206 | 152.1 Ų | 152.1 | 90% | 0.896 | 82% | 0.816 | S | S | * | * | | | trans | -65.1 | 118.6 | 173 | -61.9 | 174.8 | -179.4 | -177.5 | 0 | 108.5 | L45 | L45-K47 PolarHBondContact O-N 2.99Š|
| 48 | G | 55.9 | Low | 60.8 | Low | 70 Ų | 70 | 153.8 Ų | 153.8 | 72% | 0.722 | 82% | 0.817 | S | S | * | * | | | trans | 50.5 | 98.3 | 152.6 | 0 | 0 | 0 | 0 | 0 | 116.8 | G46 S50 | G46-G48 PolarHBondContact O-N 2.93Å; G48-S50 PolarHBondContact O-N 3.29Å |
| 49 | T | 46.4 | Very low | 60.1 | Low | 134 Ų | 134 | 156.5 Ų | 156.5 | 82% | 0.822 | 83% | 0.825 | S | S | * | * | | | trans | -61.7 | 99.5 | 154.6 | 44.5 | 0 | 0 | 0 | 0 | 108.6 | V51 | T49-V51 VanDerWaalsContact C-N 3.27Å; T49-V51 PolarHBondContact O-N 3.03Å |
| 50 | S | 54 | Low | 59.6 | Low | 99 Ų | 99 | 158.3 Ų | 158.3 | 69% | 0.692 | 83% | 0.825 | S | S | * | * | | | trans | -68.1 | 95.1 | 156.9 | -177.4 | 0 | 0 | 0 | 0 | 106.7 | G48 K52 | G48-S50 PolarHBondContact O-N 3.29Å; S50-K52 VanDerWaalsContact C-N 3.27Å; S50-K52 PolarHBondContact O-N 3.05Å |
| 51 | V | 57 | Low | 58.8 | Low | 101 Ų | 101 | 158.4 Ų | 158.4 | 61% | 0.612 | 83% | 0.825 | S | S | * | * | | | trans | -67.8 | 90.6 | 170.7 | -176.4 | 0 | 0 | 0 | 0 | 107.3 | T49 N53 | T49-V51 VanDerWaalsContact C-N 3.27Å; T49-V51 PolarHBondContact O-N 3.03Å; V51-N53 VanDerWaalsContact C-N 3.34Å; V51-N53 WeakPolarHBondContact CG1-OD1 3.19Å; V51-N53 PolarHBondContact O-N 3.26Å; V51-N53 VanDerWaalsContact O-N 3.15Å |
| 52 | K | 56.9 | Low | 58.2 | Low | 181 Ų | 181 | 161.3 Ų | 161.3 | 79% | 0.787 | 83% | 0.83 | S | S | * | * | | | trans | -76.2 | 93.8 | 160.3 | -72.1 | -172.8 | -178.3 | -178.3 | 0 | 107.2 | S50 R54 | S50-K52 VanDerWaalsContact C-N 3.27Å; S50-K52 PolarHBondContact O-N 3.05Å; K52-R54 PolarHBondContact O-N 2.74Å |
| 53 | N | 56.8 | Low | 57.5 | Low | 145 Ų | 145 | 159.9 Ų | 159.9 | 78% | 0.775 | 83% | 0.826 | S | S | * | * | | | trans | -56.6 | 103.1 | 167.1 | -73.5 | -26.7 | 0 | 0 | 0 | 108.9 | V51 | V51-N53 VanDerWaalsContact C-N 3.34Å; V51-N53 WeakPolarHBondContact CG1-OD1 3.19Å; V51-N53 PolarHBondContact O-N 3.26Å; V51-N53 VanDerWaalsContact O-N 3.15Å |
| 54 | R | 55.3 | Low | 56.5 | Low | 240 Ų | 240 | 157.6 Ų | 157.6 | 91% | 0.906 | 82% | 0.821 | S | S | * | * | | | trans | -90.8 | 109.8 | 159 | -82.2 | -166.6 | -80.8 | 178.9 | -4.5 | 107.4 | K52 | K52-R54 PolarHBondContact O-N 2.74Š|
| 55 | R | 58.9 | Low | 56.3 | Low | 240 Ų | 240 | 165 Ų | 165 | 91% | 0.906 | 83% | 0.831 | S | S | * | * | | | trans | -115.9 | 131.5 | 162.3 | -174.9 | 173.2 | -75.2 | -169 | -2.9 | 106.9 | | |
| 56 | W | 58.9 | Low | 56 | Low | 323 Ų | 323 | 164.6 Ų | 164.6 | 100% | 1.223 | 83% | 0.826 | S | S | * | * | | | trans | -62.5 | 0 | -178.4 | -63.6 | 77.1 | 0 | 0 | 0 | 112.2 | | |