| 1 | M | 44.4 | Very low | 56.8 | Low | 249 Ų | 249 | 149.2 Ų | 149.2 | 100% | 1.227 | 79% | 0.793 | S | S | * | * | | | | 0 | 113.8 | 0 | -87 | 152.8 | 118.2 | 0 | 0 | 108 | | |
| 2 | S | 45.1 | Very low | 57.2 | Low | 125 Ų | 125 | 153.1 Ų | 153.1 | 87% | 0.874 | 79% | 0.791 | S | S | * | * | | | trans | -76.6 | 172.5 | 179.3 | -54.9 | 0 | 0 | 0 | 0 | 111.6 | | |
| 3 | A | 51.6 | Low | 58.1 | Low | 94 Ų | 94 | 155.5 Ų | 155.5 | 78% | 0.777 | 80% | 0.796 | S | S | * | * | | | trans | 90.7 | 129 | 167.2 | 0 | 0 | 0 | 0 | 0 | 113.2 | | |
| 4 | Y | 62.1 | Low | 58.7 | Low | 207 Ų | 207 | 155 Ų | 155 | 81% | 0.812 | 80% | 0.795 | S | S | * | * | | | cis | -163.7 | 122.1 | 30.1 | -168.9 | -102.1 | 0 | 0 | 0 | 109.7 | | |
| 5 | N | 61.1 | Low | 59.5 | Low | 113 Ų | 113 | 151.7 Ų | 151.7 | 60% | 0.604 | 79% | 0.788 | S | S | * | * | | | trans | 16 | 105.2 | 147.8 | -69 | -71.2 | 0 | 0 | 0 | 116.8 | | |
| 6 | S | 55.5 | Low | 60 | Low | 107 Ų | 107 | 148 Ų | 148 | 75% | 0.748 | 78% | 0.776 | S | S | * | * | | | | 16.8 | 103.3 | 96.1 | -75.2 | 0 | 0 | 0 | 0 | 113.7 | | |
| 7 | R | 61 | Low | 60.3 | Low | 216 Ų | 216 | 150.6 Ų | 150.6 | 82% | 0.815 | 78% | 0.775 | S | S | * | * | | | trans | 149.1 | 83 | 151.6 | -79.1 | 153.9 | -155.8 | -154 | 8 | 110.5 | | |
| 8 | C | 59 | Low | 60.7 | Low | 111 Ų | 111 | 154.4 Ų | 154.4 | 75% | 0.75 | 78% | 0.778 | S | S | * | * | | | trans | -120.1 | 62.2 | 157.5 | -78 | 0 | 0 | 0 | 0 | 109.1 | M10 | C8-M10 PolarHBondContact O-N 3.15Å; C8-M10 HydrophobicContact CB-CG 4.14Å |
| 9 | S | 63.3 | Low | 61 | Low | 77 Ų | 77 | 154.5 Ų | 154.5 | 54% | 0.538 | 77% | 0.772 | S | S | . | * | | | trans | -72.1 | 74.3 | 163.1 | 53 | 0 | 0 | 0 | 0 | 109 | F11 Y12 | S9-F11 PolarHBondContact O-N 3.15Å; S9-Y12 WeakPolarHBondContact O-CD2 3.13Å |
| 10 | M | 59.7 | Low | 61 | Low | 152 Ų | 152 | 152.4 Ų | 152.4 | 75% | 0.749 | 77% | 0.771 | S | S | * | * | | | trans | -88.1 | 28.6 | -176.2 | -66.6 | -73.3 | -146.2 | 0 | 0 | 113 | C8 | C8-M10 PolarHBondContact O-N 3.15Å; C8-M10 HydrophobicContact CB-CG 4.14Å |
| 11 | F | 61.9 | Low | 61.3 | Low | 190 Ų | 190 | 152 Ų | 152 | 83% | 0.833 | 77% | 0.769 | S | S | * | * | | | trans | -109.2 | 14.2 | -178.4 | -77.6 | -77.8 | 0 | 0 | 0 | 113.9 | S9 | S9-F11 PolarHBondContact O-N 3.15Š|
| 12 | Y | 61.8 | Low | 62.3 | Low | 196 Ų | 196 | 145.1 Ų | 145.1 | 77% | 0.769 | 74% | 0.744 | S | S | * | * | S | Bend | trans | -96.6 | 2.2 | -176.2 | -70.8 | -70.2 | 0 | 0 | 0 | 115.5 | S9 | S9-Y12 WeakPolarHBondContact O-CD2 3.13Š|
| 13 | H | 68 | Low | 63.1 | Low | 184 Ų | 184 | 143.1 Ų | 143.1 | 85% | 0.852 | 73% | 0.73 | S | S | * | * | S | Bend | trans | -109.3 | 3.7 | -177.6 | -76 | -109.6 | 0 | 0 | 0 | 114.3 | P15 | H13-P15 VanDerWaalsContact O-CD 3.32Å; H13-P15 WeakPolarHBondContact O-CD 3.05Å |
| 14 | L | 66.6 | Low | 63.6 | Low | 149 Ų | 149 | 146.4 Ų | 146.4 | 78% | 0.78 | 73% | 0.729 | S | S | * | * | | | trans | -85.7 | 114.2 | 178.7 | -147.9 | 69.1 | 0 | 0 | 0 | 109.4 | P16 | L14-P16 WeakPolarHBondContact O-CD 2.99Š|
| 15 | P | 71.8 | Confident | 63.5 | Low | 106 Ų | 106 | 141.5 Ų | 141.5 | 69% | 0.688 | 72% | 0.72 | S | S | * | * | | | trans | -62.2 | 124.9 | 174.6 | -13.6 | 27.9 | 0 | 0 | 0 | 107.3 | H13 Y17 | H13-P15 VanDerWaalsContact O-CD 3.32Å; H13-P15 WeakPolarHBondContact O-CD 3.05Å; P15-Y17 PolarHBondContact O-N 2.76Å |
| 16 | P | 66.7 | Low | 63.6 | Low | 92 Ų | 92 | 140.2 Ų | 140.2 | 60% | 0.597 | 72% | 0.72 | S | S | * | * | | | trans | -61.7 | 113.2 | 169.4 | 25 | -29.8 | 0 | 0 | 0 | 105.9 | L14 R18 | L14-P16 WeakPolarHBondContact O-CD 2.99Å; P16-R18 HydrophobicContact CB-CG 4.21Å; P16-R18 PolarHBondContact O-N 3.31Å; P16-R18 WeakPolarHBondContact O-CG 3.15Å; P16-R18 HydrophobicContact CG-CG 4.22Å |
| 17 | Y | 65.2 | Low | 63.9 | Low | 193 Ų | 193 | 141.4 Ų | 141.4 | 76% | 0.757 | 72% | 0.718 | S | S | * | * | | | trans | -55 | 85.2 | 162.7 | -175.4 | -95.9 | 0 | 0 | 0 | 106.4 | P15 F19 | P15-Y17 PolarHBondContact O-N 2.76Å; Y17-F19 AromaticContact CD1-CE2 3.88Å; Y17-F19 PolarHBondContact O-N 2.98Å; Y17-F19 HydrophobicContact CE1-CZ 4.31Å; Y17-F19 HydrophobicContact CE1-CE2 4.21Å; Y17-F19 HydrophobicContact CE1-CD2 4.39Å; Y17-F19 HydrophobicContact CD1-CZ 4.42Å; Y17-F19 HydrophobicContact CD1-CE2 3.88Å; Y17-F19 HydrophobicContact CD1-CD2 3.98Å; Y17-F19 AromaticContact CD1-CD2 3.98Å; Y17-F19 VanDerWaalsContact C-N 3.28Å |
| 18 | R | 68.4 | Low | 63.9 | Low | 219 Ų | 219 | 136 Ų | 136 | 83% | 0.826 | 71% | 0.712 | S | S | * | * | | | trans | -76.6 | 90.5 | -177.6 | -78.2 | -176 | 177.8 | -175.4 | 0.2 | 106.1 | P16 | P16-R18 HydrophobicContact CB-CG 4.21Å; P16-R18 PolarHBondContact O-N 3.31Å; P16-R18 WeakPolarHBondContact O-CG 3.15Å; P16-R18 HydrophobicContact CG-CG 4.22Å |
| 19 | F | 64.9 | Low | 63.8 | Low | 155 Ų | 155 | 139 Ų | 139 | 68% | 0.68 | 71% | 0.707 | S | S | * | * | | | trans | -32.2 | 128.4 | 164.2 | -85.3 | -95.7 | 0 | 0 | 0 | 110.6 | Y17 L21 | Y17-F19 AromaticContact CD1-CE2 3.88Å; Y17-F19 PolarHBondContact O-N 2.98Å; Y17-F19 HydrophobicContact CE1-CZ 4.31Å; Y17-F19 HydrophobicContact CE1-CE2 4.21Å; Y17-F19 HydrophobicContact CE1-CD2 4.39Å; Y17-F19 HydrophobicContact CD1-CZ 4.42Å; Y17-F19 HydrophobicContact CD1-CE2 3.88Å; Y17-F19 HydrophobicContact CD1-CD2 3.98Å; Y17-F19 AromaticContact CD1-CD2 3.98Å; Y17-F19 VanDerWaalsContact C-N 3.28Å; F19-L21 PolarHBondContact O-N 3.17Å; F19-L21 VanDerWaalsContact O-N 3.1Å |
| 20 | P | 61.9 | Low | 63.6 | Low | 113 Ų | 113 | 140 Ų | 140 | 73% | 0.734 | 71% | 0.71 | S | S | * | * | | | trans | -68.9 | 113.7 | 177.2 | 28.7 | -30.4 | 0 | 0 | 0 | 107.6 | P22 | P20-P22 WeakPolarHBondContact O-CD 3.35Š|
| 21 | L | 67.9 | Low | 63.6 | Low | 143 Ų | 143 | 140 Ų | 140 | 75% | 0.749 | 71% | 0.71 | S | S | * | * | | | trans | -94.4 | 94.8 | 165.7 | -95.2 | 80.9 | 0 | 0 | 0 | 109.5 | F19 | F19-L21 PolarHBondContact O-N 3.17Å; F19-L21 VanDerWaalsContact O-N 3.1Å |
| 22 | P | 64.4 | Low | 63.4 | Low | 105 Ų | 105 | 137.8 Ų | 137.8 | 68% | 0.682 | 70% | 0.702 | S | S | * | * | | | trans | -99.4 | 53.8 | 158.6 | 36.7 | -32.3 | 0 | 0 | 0 | 109.9 | P20 | P20-P22 WeakPolarHBondContact O-CD 3.35Š|
| 23 | S | 61.8 | Low | 63.3 | Low | 84 Ų | 84 | 135.2 Ų | 135.2 | 59% | 0.587 | 70% | 0.695 | S | S | * | * | | | trans | -102.2 | 14.1 | -173.3 | 56.5 | 0 | 0 | 0 | 0 | 115.7 | | |
| 24 | Q | 62.2 | Low | 62.9 | Low | 163 Ų | 163 | 129.5 Ų | 129.5 | 76% | 0.762 | 69% | 0.686 | S | S | * | * | S | Bend | trans | -135.3 | 6.5 | 176.3 | -72.8 | -172.9 | 27.8 | 0 | 0 | 115.8 | S26 | Q24-S26 VanDerWaalsContact C-N 3.31Š|
| 25 | V | 60.7 | Low | 62.5 | Low | 103 Ų | 103 | 129.1 Ų | 129.1 | 62% | 0.624 | 69% | 0.685 | S | S | * | * | H | α-helix | trans | -83.5 | -10.1 | 178.7 | -153.6 | 0 | 0 | 0 | 0 | 112.3 | R29 | V25-R29 WeakPolarHBondContact O-CB 3.24Å |
| 26 | S | 62.7 | Low | 62 | Low | 86 Ų | 86 | 131.3 Ų | 131.3 | 60% | 0.601 | 68% | 0.684 | S | S | * | * | H | α-helix | trans | -85.7 | -33.2 | -177.8 | -160.1 | 0 | 0 | 0 | 0 | 113.3 | Q24 R29 V30 | Q24-S26 VanDerWaalsContact C-N 3.31Å; S26-R29 PolarHBondContact O-N 3.17Å; S26-V30 VanDerWaalsContact O-N 3.09Å; S26-V30 PolarHBondContact O-N 3.46Å; S26-V30 VanDerWaalsContact O-CG2 3.31Å; S26-V30 WeakPolarHBondContact O-CG2 3.31Å |
| 27 | L | 61.5 | Low | 61.7 | Low | 133 Ų | 133 | 131.8 Ų | 131.8 | 70% | 0.696 | 69% | 0.687 | S | S | * | * | H | α-helix | trans | -77.2 | -38 | -174.1 | -71 | 169.3 | 0 | 0 | 0 | 113.4 | R29 M31 | L27-R29 VanDerWaalsContact C-N 3.3Å; L27-R29 PolarHBondContact O-N 3.33Å; L27-M31 PolarHBondContact O-N 3.23Å |
| 28 | C | 61.4 | Low | 61.5 | Low | 103 Ų | 103 | 130.3 Ų | 130.3 | 70% | 0.696 | 69% | 0.692 | S | S | * | * | H | α-helix | trans | -70.6 | -27 | 172.5 | -84.2 | 0 | 0 | 0 | 0 | 112.8 | Q32 | C28-Q32 PolarHBondContact O-N 3.09Å |
| 29 | R | 56.9 | Low | 61 | Low | 172 Ų | 172 | 125.5 Ų | 125.5 | 65% | 0.649 | 69% | 0.687 | S | S | * | * | H | α-helix | trans | -85 | -22.8 | -177.2 | -153.7 | 170.3 | -174 | -177.1 | 0.8 | 113 | V25 S26 L27 F33 | V25-R29 WeakPolarHBondContact O-CB 3.24Å; S26-R29 PolarHBondContact O-N 3.17Å; L27-R29 VanDerWaalsContact C-N 3.3Å; L27-R29 PolarHBondContact O-N 3.33Å; R29-F33 HydrophobicContact CG-CD2 4.37Å; R29-F33 HydrophobicContact CG-CE2 4.23Å; R29-F33 VanDerWaalsContact O-CD2 3.24Å; R29-F33 WeakPolarHBondContact O-CD2 3.48Å |
| 30 | V | 58.9 | Low | 60.9 | Low | 98 Ų | 98 | 122.6 Ų | 122.6 | 59% | 0.594 | 69% | 0.685 | S | S | * | * | H | α-helix | trans | -80 | -37.3 | 173.3 | 169.3 | 0 | 0 | 0 | 0 | 111.8 | S26 G34 | S26-V30 VanDerWaalsContact O-N 3.09Å; S26-V30 PolarHBondContact O-N 3.46Å; S26-V30 VanDerWaalsContact O-CG2 3.31Å; S26-V30 WeakPolarHBondContact O-CG2 3.31Å; V30-G34 PolarHBondContact O-N 3.48Å |
| 31 | M | 59.2 | Low | 60.6 | Low | 153 Ų | 153 | 121.5 Ų | 121.5 | 75% | 0.754 | 68% | 0.678 | S | S | * | * | H | α-helix | trans | -73.6 | -27.8 | 179.4 | -66.3 | -134.6 | -69.3 | 0 | 0 | 113.6 | L27 | L27-M31 PolarHBondContact O-N 3.23Å |
| 32 | Q | 59.2 | Low | 60.4 | Low | 143 Ų | 143 | 122 Ų | 122 | 67% | 0.668 | 68% | 0.68 | S | S | * | * | H | α-helix | trans | -79.4 | -22.7 | -179.9 | -165.1 | 166 | 82.4 | 0 | 0 | 113.2 | C28 F36 | C28-Q32 PolarHBondContact O-N 3.09Å; Q32-F36 WeakPolarHBondContact O-CE2 3Å |
| 33 | F | 59.6 | Low | 60.1 | Low | 142 Ų | 142 | 125 Ų | 125 | 62% | 0.623 | 68% | 0.684 | S | S | * | * | H | α-helix | trans | -97.5 | -17.4 | 177.7 | -79.3 | -94.4 | 0 | 0 | 0 | 113.8 | R29 | R29-F33 HydrophobicContact CG-CD2 4.37Å; R29-F33 HydrophobicContact CG-CE2 4.23Å; R29-F33 VanDerWaalsContact O-CD2 3.24Å; R29-F33 WeakPolarHBondContact O-CD2 3.48Å |
| 34 | G | 59.9 | Low | 60 | Low | 64 Ų | 64 | 124.5 Ų | 124.5 | 66% | 0.66 | 68% | 0.681 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -82.2 | -6 | -179.1 | 0 | 0 | 0 | 0 | 0 | 115.8 | V30 | V30-G34 PolarHBondContact O-N 3.48Š|
| 35 | N | 58.4 | Low | 59.8 | Low | 141 Ų | 141 | 124 Ų | 124 | 75% | 0.754 | 68% | 0.678 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -113.1 | 15.3 | -177.1 | -110.2 | -19.7 | 0 | 0 | 0 | 113.7 | P37 | N35-P37 WeakPolarHBondContact O-CD 3.45Š|
| 36 | F | 60 | Low | 59.9 | Low | 153 Ų | 153 | 123.3 Ų | 123.3 | 67% | 0.671 | 68% | 0.677 | S | S | * | * | S | Bend | trans | -89.4 | 94.1 | 163 | -69.1 | -74.1 | 0 | 0 | 0 | 107.4 | Q32 N38 | Q32-F36 WeakPolarHBondContact O-CE2 3Å; F36-N38 PolarHBondContact O-N 3.48Å; F36-N38 VanDerWaalsContact O-N 3.15Å |
| 37 | P | 61.3 | Low | 59.7 | Low | 101 Ų | 101 | 125.8 Ų | 125.8 | 66% | 0.656 | 68% | 0.683 | S | S | * | * | | | trans | -57.5 | 128.4 | 172.3 | 26.3 | -33.7 | 0 | 0 | 0 | 107.5 | N35 V39 | N35-P37 WeakPolarHBondContact O-CD 3.45Å; P37-V39 PolarHBondContact O-N 3.43Å; P37-V39 HydrophobicContact CG-CG2 3.87Å; P37-V39 WeakPolarHBondContact O-CG2 3.46Å; P37-V39 HydrophobicContact CB-CG2 3.94Å |
| 38 | N | 60.5 | Low | 59.6 | Low | 163 Ų | 163 | 127.9 Ų | 127.9 | 87% | 0.872 | 69% | 0.687 | S | S | * | * | | | trans | -59.9 | 74.4 | 170.9 | -170.6 | -9.9 | 0 | 0 | 0 | 109 | F36 | F36-N38 PolarHBondContact O-N 3.48Å; F36-N38 VanDerWaalsContact O-N 3.15Å |
| 39 | V | 57.6 | Low | 59.4 | Low | 117 Ų | 117 | 130.3 Ų | 130.3 | 71% | 0.709 | 69% | 0.686 | S | S | * | * | | | trans | -111.8 | 108.5 | 173.5 | -118.9 | 0 | 0 | 0 | 0 | 106.9 | P37 | P37-V39 PolarHBondContact O-N 3.43Å; P37-V39 HydrophobicContact CG-CG2 3.87Å; P37-V39 WeakPolarHBondContact O-CG2 3.46Å; P37-V39 HydrophobicContact CB-CG2 3.94Å |
| 40 | C | 62.7 | Low | 59.5 | Low | 94 Ų | 94 | 126.9 Ų | 126.9 | 64% | 0.635 | 69% | 0.685 | S | S | * | * | | | trans | -36.1 | 120.5 | -177.7 | -58.8 | 0 | 0 | 0 | 0 | 113.5 | I42 | C40-I42 HydrophobicContact CB-CD1 4.15Å; C40-I42 HydrophobicContact CB-CG1 4.16Å; C40-I42 PolarHBondContact O-N 3.1Å |
| 41 | P | 56.4 | Low | 59.5 | Low | 91 Ų | 91 | 127.3 Ų | 127.3 | 59% | 0.591 | 69% | 0.692 | S | S | * | * | G | 310 helix | trans | -85.2 | 47.7 | 177.1 | 35.9 | -34.2 | 0 | 0 | 0 | 110.8 | H43 S44 | P41-H43 PolarHBondContact O-N 2.7Å; P41-H43 VanDerWaalsContact O-N 3.15Å; P41-S44 VanDerWaalsContact CB-CB 3.48Å; P41-S44 WeakPolarHBondContact CB-OG 3.32Å; P41-S44 PolarHBondContact O-N 2.91Å; P41-S44 VanDerWaalsContact O-N 3.17Å |
| 42 | I | 62.7 | Low | 59.5 | Low | 154 Ų | 154 | 123.8 Ų | 123.8 | 79% | 0.79 | 68% | 0.682 | S | S | * | * | G | 310 helix | trans | -65.2 | -14.5 | 168.9 | -50.2 | 161 | 0 | 0 | 0 | 109.3 | C40 | C40-I42 HydrophobicContact CB-CD1 4.15Å; C40-I42 HydrophobicContact CB-CG1 4.16Å; C40-I42 PolarHBondContact O-N 3.1Å |
| 43 | H | 58 | Low | 59.4 | Low | 168 Ų | 168 | 121.2 Ų | 121.2 | 78% | 0.778 | 68% | 0.68 | S | S | * | * | G | 310 helix | trans | -102.4 | -7.3 | 172.9 | -105.4 | 67.8 | 0 | 0 | 0 | 115.7 | P41 H45 | P41-H43 PolarHBondContact O-N 2.7Å; P41-H43 VanDerWaalsContact O-N 3.15Å; H43-H45 VanDerWaalsContact C-N 3.28Å; H43-H45 PolarHBondContact O-N 2.93Å |
| 44 | S | 59.6 | Low | 59.5 | Low | 73 Ų | 73 | 123.3 Ų | 123.3 | 51% | 0.51 | 69% | 0.691 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -83.9 | 2.4 | -173.7 | -49.7 | 0 | 0 | 0 | 0 | 114.9 | P41 S46 | P41-S44 VanDerWaalsContact CB-CB 3.48Å; P41-S44 WeakPolarHBondContact CB-OG 3.32Å; P41-S44 PolarHBondContact O-N 2.91Å; P41-S44 VanDerWaalsContact O-N 3.17Å; S44-S46 VanDerWaalsContact C-N 3.26Å |
| 45 | H | 59.4 | Low | 59.3 | Low | 152 Ų | 152 | 131.4 Ų | 131.4 | 70% | 0.704 | 70% | 0.702 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -75.5 | -15.8 | 171 | -162.9 | -96 | 0 | 0 | 0 | 112.6 | H43 | H43-H45 VanDerWaalsContact C-N 3.28Å; H43-H45 PolarHBondContact O-N 2.93Å |
| 46 | S | 61.2 | Low | 58.9 | Low | 88 Ų | 88 | 139.8 Ų | 139.8 | 62% | 0.615 | 72% | 0.723 | S | S | * | * | S | Bend | trans | -80 | -22.3 | -174.7 | -172.2 | 0 | 0 | 0 | 0 | 114.2 | S44 | S44-S46 VanDerWaalsContact C-N 3.26Š|
| 47 | L | 60.4 | Low | 58.8 | Low | 138 Ų | 138 | 139.2 Ų | 139.2 | 72% | 0.723 | 73% | 0.726 | S | S | * | * | S | Bend | trans | -92.2 | -8.5 | -173.9 | -71.9 | 168.4 | 0 | 0 | 0 | 114.8 | | |
| 48 | F | 57.8 | Low | 58.7 | Low | 178 Ų | 178 | 141.2 Ų | 141.2 | 78% | 0.781 | 73% | 0.729 | S | S | * | * | S | Bend | trans | -89.8 | -14.3 | 179 | -113.9 | -86.2 | 0 | 0 | 0 | 114.3 | | |
| 49 | F | 57 | Low | 58.6 | Low | 153 Ų | 153 | 139.9 Ų | 139.9 | 67% | 0.671 | 72% | 0.722 | S | S | * | * | S | Bend | trans | -91.3 | -19.7 | -176.5 | -120.9 | -85.6 | 0 | 0 | 0 | 114.3 | S52 S53 | F49-S52 PolarHBondContact O-OG 3.3Å; F49-S53 PolarHBondContact O-OG 2.98Å |
| 50 | T | 60.6 | Low | 58.7 | Low | 101 Ų | 101 | 141.3 Ų | 141.3 | 62% | 0.62 | 72% | 0.722 | S | S | * | * | S | Bend | trans | -82.4 | -19.2 | 177.8 | 26.1 | 0 | 0 | 0 | 0 | 113.4 | | |
| 51 | S | 58.9 | Low | 58.4 | Low | 106 Ų | 106 | 144.3 Ų | 144.3 | 74% | 0.741 | 73% | 0.728 | S | S | * | * | S | Bend | trans | -83 | -13.3 | 177.3 | -169.8 | 0 | 0 | 0 | 0 | 114.1 | | |
| 52 | S | 57.5 | Low | 58.5 | Low | 79 Ų | 79 | 147.8 Ų | 147.8 | 55% | 0.552 | 74% | 0.737 | S | S | * | * | S | Bend | trans | -102.6 | -3 | -175.7 | 39.5 | 0 | 0 | 0 | 0 | 114.1 | F49 | F49-S52 PolarHBondContact O-OG 3.3Š|
| 53 | S | 57.9 | Low | 58.2 | Low | 90 Ų | 90 | 147.4 Ų | 147.4 | 63% | 0.629 | 73% | 0.733 | S | S | * | * | S | Bend | trans | -103.6 | -1.6 | -174 | 34.1 | 0 | 0 | 0 | 0 | 115.4 | F49 | F49-S53 PolarHBondContact O-OG 2.98Š|
| 54 | H | 61.2 | Low | 58.3 | Low | 185 Ų | 185 | 145.8 Ų | 145.8 | 86% | 0.856 | 73% | 0.73 | S | S | * | * | S | Bend | trans | -113.3 | 21.8 | 176.6 | -151 | 75.1 | 0 | 0 | 0 | 114.1 | | |
| 55 | R | 56.6 | Low | 58.1 | Low | 235 Ų | 235 | 151.8 Ų | 151.8 | 89% | 0.887 | 75% | 0.748 | S | S | * | * | | | trans | -133.3 | 63.9 | 174.6 | -153.4 | -175.3 | -160 | -154 | 5.8 | 110.3 | | |
| 56 | R | 49.3 | Very low | 58 | Low | 317 Ų | 317 | 151.8 Ų | 151.8 | 100% | 1.196 | 75% | 0.752 | S | S | * | * | | | trans | -126.4 | 0 | 154.6 | -76.2 | -163.5 | -168.8 | 158.9 | 3.2 | 108.1 | | |