| 1 | M | 66.8 | Low | 81.6 | Confident | 242 Ų | 242 | 122 Ų | 122 | 100% | 1.192 | 65% | 0.652 | S | S | * | * | | | | 0 | 120.6 | 0 | -69.8 | 176 | 162.1 | 0 | 0 | 107.6 | Q3 | M1-Q3 PolarHBondContact O-N 3.45Š|
| 2 | L | 71.2 | Confident | 81.8 | Confident | 142 Ų | 142 | 115.9 Ų | 115.9 | 74% | 0.743 | 63% | 0.632 | S | S | * | * | | | trans | -71.1 | 126.1 | 179.9 | -86.9 | 140.4 | 0 | 0 | 0 | 109.4 | | |
| 3 | Q | 80.9 | Confident | 82.1 | Confident | 141 Ų | 141 | 110.8 Ų | 110.8 | 66% | 0.659 | 62% | 0.615 | S | S | * | * | | | trans | -65.8 | 134.7 | 179.5 | -67.9 | -179.9 | -49.4 | 0 | 0 | 109.5 | M1 Q5 A6 | M1-Q3 PolarHBondContact O-N 3.45Å; Q3-Q5 PolarHBondContact O-N 3.45Å; Q3-A6 PolarHBondContact O-N 3.14Å; Q3-A6 WeakPolarHBondContact O-CB 3.32Å |
| 4 | P | 80.9 | Confident | 82.4 | Confident | 103 Ų | 103 | 115.3 Ų | 115.3 | 67% | 0.669 | 62% | 0.617 | S | S | * | * | H | α-helix | trans | -53.1 | -32.7 | -178.7 | -27.4 | 33.3 | 0 | 0 | 0 | 113.8 | A6 L7 L8 | P4-A6 PolarHBondContact O-N 3.26Å; P4-A6 VanDerWaalsContact C-N 3.34Å; P4-L7 WeakPolarHBondContact O-CB 3.49Å; P4-L7 PolarHBondContact O-N 3.17Å; P4-L8 PolarHBondContact O-N 3.33Å |
| 5 | Q | 76.8 | Confident | 82.4 | Confident | 133 Ų | 133 | 111.5 Ų | 111.5 | 62% | 0.621 | 61% | 0.608 | S | S | * | * | H | α-helix | trans | -63.1 | -38.6 | 177.6 | -59.2 | 179.8 | 37.2 | 0 | 0 | 112.2 | Q3 L7 L8 F9 | Q3-Q5 PolarHBondContact O-N 3.45Å; Q5-L7 PolarHBondContact O-N 2.93Å; Q5-L8 WeakPolarHBondContact O-CB 3.34Å; Q5-L8 PolarHBondContact O-N 3.06Å; Q5-L8 VanDerWaalsContact O-N 3.16Å; Q5-F9 WeakPolarHBondContact O-CD2 3.38Å; Q5-F9 VanDerWaalsContact O-N 3.17Å; Q5-F9 PolarHBondContact O-N 3.45Å |
| 6 | A | 85.2 | Confident | 82 | Confident | 37 Ų | 37 | 117 Ų | 117 | 31% | 0.306 | 62% | 0.617 | S | S | . | * | H | α-helix | trans | -63.2 | -34.1 | 179 | 0 | 0 | 0 | 0 | 0 | 111.7 | Q3 P4 F9 V10 | Q3-A6 PolarHBondContact O-N 3.14Å; Q3-A6 WeakPolarHBondContact O-CB 3.32Å; P4-A6 PolarHBondContact O-N 3.26Å; P4-A6 VanDerWaalsContact C-N 3.34Å; A6-F9 PolarHBondContact O-N 3.48Å; A6-V10 VanDerWaalsContact O-CG2 3.32Å; A6-V10 WeakPolarHBondContact O-CG2 3.33Å; A6-V10 PolarHBondContact O-N 3.41Å; A6-V10 VanDerWaalsContact O-N 3.14Å |
| 7 | L | 87.1 | Confident | 81.7 | Confident | 104 Ų | 104 | 123.5 Ų | 123.5 | 55% | 0.545 | 63% | 0.631 | S | S | . | * | H | α-helix | trans | -67.2 | -38.5 | 176.5 | -60.9 | 176.6 | 0 | 0 | 0 | 111.8 | P4 Q5 V10 A11 | P4-L7 WeakPolarHBondContact O-CB 3.49Å; P4-L7 PolarHBondContact O-N 3.17Å; Q5-L7 PolarHBondContact O-N 2.93Å; L7-V10 PolarHBondContact O-N 2.97Å; L7-A11 WeakPolarHBondContact O-CB 3.13Å; L7-A11 PolarHBondContact O-N 3.16Å |
| 8 | L | 87.8 | Confident | 81.5 | Confident | 128 Ų | 128 | 123.9 Ų | 123.9 | 67% | 0.67 | 64% | 0.635 | S | S | * | * | H | α-helix | trans | -64.7 | -42.9 | 176.6 | -63.6 | 176.2 | 0 | 0 | 0 | 111.8 | P4 Q5 A11 A12 | P4-L8 PolarHBondContact O-N 3.33Å; Q5-L8 WeakPolarHBondContact O-CB 3.34Å; Q5-L8 PolarHBondContact O-N 3.06Å; Q5-L8 VanDerWaalsContact O-N 3.16Å; L8-A11 PolarHBondContact O-N 2.91Å; L8-A12 WeakPolarHBondContact O-CB 3.36Å; L8-A12 PolarHBondContact O-N 3.42Å |
| 9 | F | 87.1 | Confident | 81 | Confident | 152 Ų | 152 | 120.1 Ų | 120.1 | 67% | 0.667 | 63% | 0.629 | S | S | * | * | H | α-helix | trans | -63.2 | -42.9 | 176.9 | -76.8 | -70.5 | 0 | 0 | 0 | 112.5 | Q5 A6 A12 A13 | Q5-F9 WeakPolarHBondContact O-CD2 3.38Å; Q5-F9 VanDerWaalsContact O-N 3.17Å; Q5-F9 PolarHBondContact O-N 3.45Å; A6-F9 PolarHBondContact O-N 3.48Å; F9-A12 PolarHBondContact O-N 3.4Å; F9-A13 WeakPolarHBondContact O-CB 3.5Å; F9-A13 PolarHBondContact O-N 2.93Å |
| 10 | V | 89.3 | Confident | 79.9 | Confident | 100 Ų | 100 | 116.5 Ų | 116.5 | 61% | 0.606 | 62% | 0.623 | S | S | * | * | H | α-helix | trans | -65.6 | -42.1 | 177.8 | 172.7 | 0 | 0 | 0 | 0 | 111.1 | A6 L7 A13 R14 | A6-V10 VanDerWaalsContact O-CG2 3.32Å; A6-V10 WeakPolarHBondContact O-CG2 3.33Å; A6-V10 PolarHBondContact O-N 3.41Å; A6-V10 VanDerWaalsContact O-N 3.14Å; L7-V10 PolarHBondContact O-N 2.97Å; V10-A13 PolarHBondContact O-N 3.12Å; V10-R14 PolarHBondContact O-N 3.37Å; V10-R14 WeakPolarHBondContact O-CB 3.41Å; V10-R14 VanDerWaalsContact O-CB 3.29Å |
| 11 | A | 84.9 | Confident | 78.7 | Confident | 60 Ų | 60 | 116.2 Ų | 116.2 | 50% | 0.496 | 64% | 0.636 | S | S | . | * | H | α-helix | trans | -62.6 | -45.2 | 175.9 | 0 | 0 | 0 | 0 | 0 | 111.9 | L7 L8 R14 A15 | L7-A11 WeakPolarHBondContact O-CB 3.13Å; L7-A11 PolarHBondContact O-N 3.16Å; L8-A11 PolarHBondContact O-N 2.91Å; A11-R14 PolarHBondContact O-N 2.89Å; A11-A15 WeakPolarHBondContact O-CB 3.37Å; A11-A15 PolarHBondContact O-N 3.32Å |
| 12 | A | 83.5 | Confident | 78.2 | Confident | 49 Ų | 49 | 109.1 Ų | 109.1 | 41% | 0.405 | 62% | 0.616 | S | S | . | * | H | α-helix | trans | -63.3 | -43.8 | 177 | 0 | 0 | 0 | 0 | 0 | 112.2 | L8 F9 R14 A15 R16 | L8-A12 WeakPolarHBondContact O-CB 3.36Å; L8-A12 PolarHBondContact O-N 3.42Å; F9-A12 PolarHBondContact O-N 3.4Å; A12-R14 VanDerWaalsContact C-N 3.34Å; A12-R14 PolarHBondContact O-N 3.49Å; A12-A15 PolarHBondContact O-N 2.91Å; A12-R16 WeakPolarHBondContact O-CG 3.29Å; A12-R16 PolarHBondContact O-N 3.45Å |
| 13 | A | 85.3 | Confident | 77.8 | Confident | 50 Ų | 50 | 106.4 Ų | 106.4 | 41% | 0.413 | 61% | 0.614 | S | S | . | * | H | α-helix | trans | -63.3 | -40.9 | 176.2 | 0 | 0 | 0 | 0 | 0 | 111.8 | F9 V10 R16 R17 | F9-A13 WeakPolarHBondContact O-CB 3.5Å; F9-A13 PolarHBondContact O-N 2.93Å; V10-A13 PolarHBondContact O-N 3.12Å; A13-R16 PolarHBondContact O-N 3.43Å; A13-R17 PolarHBondContact O-N 3.01Å; A13-R17 WeakPolarHBondContact O-CG 3.42Å; A13-R17 VanDerWaalsContact O-N 3.12Å |
| 14 | R | 86.3 | Confident | 76.8 | Confident | 173 Ų | 173 | 105 Ų | 105 | 65% | 0.653 | 62% | 0.62 | S | S | * | * | H | α-helix | trans | -66.5 | -41.1 | 176.7 | -169.2 | 175.5 | -167.4 | -144 | 2 | 111.8 | V10 A11 A12 R17 L18 | V10-R14 PolarHBondContact O-N 3.37Å; V10-R14 WeakPolarHBondContact O-CB 3.41Å; V10-R14 VanDerWaalsContact O-CB 3.29Å; A11-R14 PolarHBondContact O-N 2.89Å; A12-R14 VanDerWaalsContact C-N 3.34Å; A12-R14 PolarHBondContact O-N 3.49Å; R14-R17 PolarHBondContact O-N 2.9Å; R14-L18 HydrophobicContact CG-CD1 3.63Å; R14-L18 HydrophobicContact CG-CG 4.16Å; R14-L18 WeakPolarHBondContact O-CB 3.33Å; R14-L18 WeakPolarHBondContact O-CG 3.35Å; R14-L18 PolarHBondContact O-N 3.26Å |
| 15 | A | 83.5 | Confident | 75.5 | Confident | 58 Ų | 58 | 108.5 Ų | 108.5 | 48% | 0.479 | 63% | 0.627 | S | S | . | * | H | α-helix | trans | -61.7 | -42.7 | 175.1 | 0 | 0 | 0 | 0 | 0 | 112 | A11 A12 R17 L18 G19 G20 | A11-A15 WeakPolarHBondContact O-CB 3.37Å; A11-A15 PolarHBondContact O-N 3.32Å; A12-A15 PolarHBondContact O-N 2.91Å; A15-R17 VanDerWaalsContact C-N 3.33Å; A15-R17 PolarHBondContact O-N 3.41Å; A15-L18 PolarHBondContact O-N 3.34Å; A15-G19 PolarHBondContact O-N 2.91Å; A15-G20 PolarHBondContact O-N 3.1Å; A15-G20 VanDerWaalsContact O-N 3.1Å |
| 16 | R | 75.9 | Confident | 74.6 | Confident | 200 Ų | 200 | 107.7 Ų | 107.7 | 76% | 0.755 | 63% | 0.634 | S | S | * | * | H | α-helix | trans | -58.6 | -42.7 | 173.9 | -73.3 | 178.5 | 179.4 | -175.7 | -0.4 | 112.5 | A12 A13 G20 | A12-R16 WeakPolarHBondContact O-CG 3.29Å; A12-R16 PolarHBondContact O-N 3.45Å; A13-R16 PolarHBondContact O-N 3.43Å; R16-G20 PolarHBondContact O-N 3.39Å |
| 17 | R | 76.2 | Confident | 73.4 | Confident | 227 Ų | 227 | 110.9 Ų | 110.9 | 86% | 0.857 | 65% | 0.654 | S | S | * | * | H | α-helix | trans | -75.3 | -31.6 | -179.5 | -66.4 | -178 | 90.6 | 175.5 | 7.8 | 113.8 | A13 R14 A15 | A13-R17 PolarHBondContact O-N 3.01Å; A13-R17 WeakPolarHBondContact O-CG 3.42Å; A13-R17 VanDerWaalsContact O-N 3.12Å; R14-R17 PolarHBondContact O-N 2.9Å; A15-R17 VanDerWaalsContact C-N 3.33Å; A15-R17 PolarHBondContact O-N 3.41Å |
| 18 | L | 78.5 | Confident | 72.2 | Confident | 131 Ų | 131 | 110.5 Ų | 110.5 | 69% | 0.686 | 67% | 0.666 | S | S | * | * | H | α-helix | trans | -91.9 | -19 | -175.6 | -68.4 | -179.8 | 0 | 0 | 0 | 114.3 | R14 A15 | R14-L18 HydrophobicContact CG-CD1 3.63Å; R14-L18 HydrophobicContact CG-CG 4.16Å; R14-L18 WeakPolarHBondContact O-CB 3.33Å; R14-L18 WeakPolarHBondContact O-CG 3.35Å; R14-L18 PolarHBondContact O-N 3.26Å; A15-L18 PolarHBondContact O-N 3.34Å |
| 19 | G | 71.1 | Confident | 70.8 | Confident | 51 Ų | 51 | 107.2 Ų | 107.2 | 53% | 0.526 | 66% | 0.663 | S | S | . | * | H | α-helix | trans | -178.6 | 18.9 | -179.1 | 0 | 0 | 0 | 0 | 0 | 116.3 | A15 A21 | A15-G19 PolarHBondContact O-N 2.91Å; G19-A21 PolarHBondContact O-N 3.02Å |
| 20 | G | 60.7 | Low | 69.6 | Low | 49 Ų | 49 | 105.3 Ų | 105.3 | 51% | 0.505 | 67% | 0.668 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -74 | 25.8 | -174.8 | 0 | 0 | 0 | 0 | 0 | 116.1 | A15 R16 | A15-G20 PolarHBondContact O-N 3.1Å; A15-G20 VanDerWaalsContact O-N 3.1Å; R16-G20 PolarHBondContact O-N 3.39Å |
| 21 | A | 54.7 | Low | 68.2 | Low | 110 Ų | 110 | 109.3 Ų | 109.3 | 91% | 0.909 | 68% | 0.68 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -87.6 | -5.6 | 167.4 | 0 | 0 | 0 | 0 | 0 | 112.7 | G19 | G19-A21 PolarHBondContact O-N 3.02Š|
| 22 | A | 56.4 | Low | 67.1 | Low | 94 Ų | 94 | 111 Ų | 111 | 78% | 0.777 | 69% | 0.694 | S | S | * | * | S | Bend | trans | -123.4 | 5.7 | -168.4 | 0 | 0 | 0 | 0 | 0 | 116.4 | | |
| 23 | A | 62.4 | Low | 66.2 | Low | 84 Ų | 84 | 112.8 Ų | 112.8 | 69% | 0.694 | 71% | 0.709 | S | S | * | * | S | Bend | trans | -130 | 86.4 | 175.8 | 0 | 0 | 0 | 0 | 0 | 109.6 | | |
| 24 | S | 58.4 | Low | 65.1 | Low | 111 Ų | 111 | 116 Ų | 116 | 78% | 0.776 | 73% | 0.728 | S | S | * | * | | | trans | 42.8 | 109.7 | 161.1 | -53.3 | 0 | 0 | 0 | 0 | 115.9 | P26 | S24-P26 WeakPolarHBondContact O-CD 3.42Å; S24-P26 VanDerWaalsContact O-N 3.12Å |
| 25 | E | 54.1 | Low | 63.9 | Low | 177 Ų | 177 | 113.5 Ų | 113.5 | 83% | 0.827 | 74% | 0.735 | S | S | * | * | | | trans | -39.2 | 122.9 | 150.1 | -64.6 | -176.7 | 155.7 | 0 | 0 | 108.2 | S27 | E25-S27 PolarHBondContact O-N 2.78Š|
| 26 | P | 58.9 | Low | 63.4 | Low | 116 Ų | 116 | 119.7 Ų | 119.7 | 75% | 0.753 | 75% | 0.751 | S | S | * | * | | | trans | -60.6 | 105.5 | 149.8 | 26.6 | -26.2 | 0 | 0 | 0 | 102.8 | S24 A28 | S24-P26 WeakPolarHBondContact O-CD 3.42Å; S24-P26 VanDerWaalsContact O-N 3.12Å; P26-A28 PolarHBondContact O-N 3.15Å |
| 27 | S | 59.1 | Low | 63 | Low | 104 Ų | 104 | 115.7 Ų | 115.7 | 73% | 0.727 | 75% | 0.754 | S | S | * | * | | | trans | -48.6 | 103.2 | 170.1 | 173 | 0 | 0 | 0 | 0 | 105.7 | E25 G29 | E25-S27 PolarHBondContact O-N 2.78Å; S27-G29 PolarHBondContact O-N 3.14Å; S27-G29 PolarHBondContact OG-N 2.94Å |
| 28 | A | 61.7 | Low | 62.4 | Low | 97 Ų | 97 | 111.6 Ų | 111.6 | 80% | 0.802 | 75% | 0.754 | S | S | * | * | | | trans | -75.6 | 38.3 | 173 | 0 | 0 | 0 | 0 | 0 | 108.8 | P26 S30 | P26-A28 PolarHBondContact O-N 3.15Å; A28-S30 PolarHBondContact O-N 3.48Å |
| 29 | G | 59.3 | Low | 62.1 | Low | 59 Ų | 59 | 114 Ų | 114 | 61% | 0.608 | 76% | 0.761 | S | S | * | * | | | trans | -71.9 | 56.8 | 153.8 | 0 | 0 | 0 | 0 | 0 | 108.7 | S27 E31 | S27-G29 PolarHBondContact O-N 3.14Å; S27-G29 PolarHBondContact OG-N 2.94Å; G29-E31 PolarHBondContact O-N 2.89Å; G29-E31 VanDerWaalsContact O-N 3.14Å |
| 30 | S | 60.6 | Low | 62.1 | Low | 112 Ų | 112 | 115.4 Ų | 115.4 | 78% | 0.783 | 77% | 0.768 | S | S | * | * | | | trans | -62.3 | 113.2 | 152.1 | -153.9 | 0 | 0 | 0 | 0 | 103.8 | A28 A32 | A28-S30 PolarHBondContact O-N 3.48Å; S30-A32 PolarHBondContact O-N 2.71Å; S30-A32 VanDerWaalsContact O-N 3.15Å |
| 31 | E | 61.7 | Low | 62.3 | Low | 183 Ų | 183 | 119.1 Ų | 119.1 | 86% | 0.855 | 78% | 0.783 | S | S | * | * | | | trans | -22.5 | 113.9 | -178.3 | -61.7 | -179.9 | 135.1 | 0 | 0 | 111 | G29 A33 | G29-E31 PolarHBondContact O-N 2.89Å; G29-E31 VanDerWaalsContact O-N 3.14Å; E31-A33 VanDerWaalsContact C-N 3.27Å; E31-A33 PolarHBondContact O-N 2.88Å |
| 32 | A | 62 | Low | 63.1 | Low | 95 Ų | 95 | 120 Ų | 120 | 79% | 0.785 | 78% | 0.782 | S | S | * | * | | | trans | -51 | 107.2 | 160 | 0 | 0 | 0 | 0 | 0 | 105.2 | S30 S34 | S30-A32 PolarHBondContact O-N 2.71Å; S30-A32 VanDerWaalsContact O-N 3.15Å; A32-S34 PolarHBondContact O-N 2.83Å |
| 33 | A | 63.9 | Low | 63.5 | Low | 87 Ų | 87 | 119.1 Ų | 119.1 | 72% | 0.719 | 78% | 0.783 | S | S | * | * | | | trans | -44.7 | 111.1 | 175.3 | 0 | 0 | 0 | 0 | 0 | 106.1 | E31 P35 | E31-A33 VanDerWaalsContact C-N 3.27Å; E31-A33 PolarHBondContact O-N 2.88Å; A33-P35 WeakPolarHBondContact O-CD 3Å |
| 34 | S | 61 | Low | 63 | Low | 117 Ų | 117 | 123.9 Ų | 123.9 | 82% | 0.818 | 82% | 0.822 | S | S | * | * | | | trans | -53.9 | 107.3 | 173.6 | -88.7 | 0 | 0 | 0 | 0 | 105.9 | A32 K36 | A32-S34 PolarHBondContact O-N 2.83Å; S34-K36 VanDerWaalsContact C-N 3.34Å; S34-K36 PolarHBondContact O-N 2.93Å |
| 35 | P | 61.6 | Low | 63.2 | Low | 121 Ų | 121 | 124.6 Ų | 124.6 | 79% | 0.786 | 82% | 0.824 | S | S | * | * | | | trans | -69.3 | 110.3 | 170.3 | 24.2 | -16.4 | 0 | 0 | 0 | 103.3 | A33 S37 | A33-P35 WeakPolarHBondContact O-CD 3Å; P35-S37 PolarHBondContact O-N 3.04Å |
| 36 | K | 72.9 | Confident | 63.7 | Low | 189 Ų | 189 | 121.8 Ų | 121.8 | 82% | 0.822 | 82% | 0.824 | S | S | * | * | | | trans | -32.2 | 118.3 | 167 | -127.2 | 171.6 | -178.7 | 169.9 | 0 | 107.2 | S34 V38 | S34-K36 VanDerWaalsContact C-N 3.34Å; S34-K36 PolarHBondContact O-N 2.93Å; K36-V38 PolarHBondContact O-N 2.86Å |
| 37 | S | 68.7 | Low | 64 | Low | 116 Ų | 116 | 122.1 Ų | 122.1 | 81% | 0.811 | 83% | 0.828 | S | S | * | * | | | trans | -51.5 | 106.2 | 174.9 | 38.1 | 0 | 0 | 0 | 0 | 107.4 | P35 Q39 | P35-S37 PolarHBondContact O-N 3.04Å; S37-Q39 VanDerWaalsContact C-N 3.28Å; S37-Q39 PolarHBondContact O-N 2.93Å |
| 38 | V | 62.1 | Low | 64.2 | Low | 141 Ų | 141 | 123.2 Ų | 123.2 | 86% | 0.855 | 83% | 0.834 | S | S | * | * | | | trans | -72.2 | 99 | 172.5 | -170.6 | 0 | 0 | 0 | 0 | 104.2 | K36 A40 | K36-V38 PolarHBondContact O-N 2.86Å; V38-A40 PolarHBondContact O-N 3.03Å |
| 39 | Q | 72.1 | Confident | 64.4 | Low | 181 Ų | 181 | 124.8 Ų | 124.8 | 85% | 0.846 | 84% | 0.836 | S | S | * | * | | | trans | -53.5 | 111.3 | 171.7 | -175.8 | 164.6 | 32.9 | 0 | 0 | 107.6 | S37 | S37-Q39 VanDerWaalsContact C-N 3.28Å; S37-Q39 PolarHBondContact O-N 2.93Å |
| 40 | A | 71.3 | Confident | 64.8 | Low | 80 Ų | 80 | 129.2 Ų | 129.2 | 66% | 0.661 | 85% | 0.851 | S | S | * | * | | | trans | -61.7 | 132.4 | 171.8 | 0 | 0 | 0 | 0 | 0 | 107.9 | V38 S42 | V38-A40 PolarHBondContact O-N 3.03Å; A40-S42 PolarHBondContact O-N 3.21Å; A40-S42 VanDerWaalsContact O-N 3.14Å |
| 41 | P | 65.8 | Low | 65 | Low | 128 Ų | 128 | 130.4 Ų | 130.4 | 83% | 0.831 | 86% | 0.856 | S | S | * | * | | | trans | -62.7 | 119.8 | 174.7 | 25.1 | -31 | 0 | 0 | 0 | 108.3 | G43 | P41-G43 PolarHBondContact O-N 3.14Š|
| 42 | S | 70.5 | Confident | 65.3 | Low | 128 Ų | 128 | 126.4 Ų | 126.4 | 90% | 0.895 | 86% | 0.856 | S | S | * | * | | | trans | -71.6 | 110 | 169.9 | 64.3 | 0 | 0 | 0 | 0 | 108 | A40 | A40-S42 PolarHBondContact O-N 3.21Å; A40-S42 VanDerWaalsContact O-N 3.14Å |
| 43 | G | 65.1 | Low | 65.6 | Low | 76 Ų | 76 | 129 Ų | 129 | 78% | 0.784 | 86% | 0.862 | S | S | * | * | | | trans | 176.8 | 89.3 | 174.3 | 0 | 0 | 0 | 0 | 0 | 114.2 | P41 | P41-G43 PolarHBondContact O-N 3.14Š|
| 44 | A | 52.2 | Low | 65.7 | Low | 184 Ų | 184 | 132.8 Ų | 132.8 | 100% | 1.521 | 88% | 0.875 | S | S | * | * | | | trans | -165.4 | 0 | 137.3 | 0 | 0 | 0 | 0 | 0 | 108.5 | | |