| 1 | M | 36.5 | Very low | 54.1 | Low | 251 Ų | 251 | 160 Ų | 160 | 100% | 1.236 | 84% | 0.837 | S | S | * | * | | | | 0 | 140.4 | 0 | -76.4 | 175.9 | 171.9 | 0 | 0 | 109.4 | | |
| 2 | K | 46.9 | Very low | 54.3 | Low | 203 Ų | 203 | 154 Ų | 154 | 88% | 0.883 | 83% | 0.828 | S | S | * | * | | | trans | -64.8 | 152.6 | -174.7 | -70.7 | 168 | 173 | 169.7 | 0 | 113.1 | | |
| 3 | K | 43 | Very low | 54.4 | Low | 186 Ų | 186 | 154.5 Ų | 154.5 | 81% | 0.809 | 83% | 0.829 | S | S | * | * | | | trans | -152.4 | 82.7 | 142.8 | -156 | 103.9 | 170 | -166.9 | 0 | 110.6 | R5 | K3-R5 PolarHBondContact O-N 3.08Å; K3-R5 HydrophobicContact CG-CG 4.45Å |
| 4 | C | 58.4 | Low | 54.7 | Low | 113 Ų | 113 | 151.5 Ų | 151.5 | 76% | 0.764 | 83% | 0.826 | S | S | * | * | | | trans | -83.4 | 108.9 | 161.1 | -67.3 | 0 | 0 | 0 | 0 | 107 | F6 | C4-F6 PolarHBondContact O-N 3.34Š|
| 5 | R | 58.7 | Low | 54.7 | Low | 221 Ų | 221 | 156.6 Ų | 156.6 | 83% | 0.834 | 83% | 0.828 | S | S | * | * | | | trans | -70.8 | 119.3 | 173.9 | -70.4 | 179.6 | 172 | 176.6 | -3.1 | 107.8 | K3 | K3-R5 PolarHBondContact O-N 3.08Å; K3-R5 HydrophobicContact CG-CG 4.45Å |
| 6 | F | 61.4 | Low | 55.5 | Low | 190 Ų | 190 | 156.8 Ų | 156.8 | 83% | 0.833 | 83% | 0.83 | S | S | * | * | | | trans | -84 | 110.3 | 168.7 | -83.5 | -89.9 | 0 | 0 | 0 | 108.4 | C4 | C4-F6 PolarHBondContact O-N 3.34Š|
| 7 | S | 62.8 | Low | 55.9 | Low | 115 Ų | 115 | 156.2 Ų | 156.2 | 80% | 0.804 | 83% | 0.827 | S | S | * | * | | | trans | -84.8 | 106.7 | 166.4 | -57.4 | 0 | 0 | 0 | 0 | 107.6 | | |
| 8 | L | 61.2 | Low | 56.3 | Low | 154 Ų | 154 | 155.2 Ų | 155.2 | 81% | 0.806 | 82% | 0.822 | S | S | * | * | | | trans | -77.6 | 134.1 | 172.1 | -76.8 | 158.1 | 0 | 0 | 0 | 109.2 | | |
| 9 | P | 53.6 | Low | 56.3 | Low | 98 Ų | 98 | 151.6 Ų | 151.6 | 64% | 0.636 | 82% | 0.817 | S | S | * | * | | | trans | -71 | 143.7 | 176.4 | 27.9 | -30.8 | 0 | 0 | 0 | 110.7 | S11 | P9-S11 PolarHBondContact O-N 2.98Š|
| 10 | S | 57.3 | Low | 56.5 | Low | 118 Ų | 118 | 150 Ų | 150 | 83% | 0.825 | 82% | 0.817 | S | S | * | * | G | 310 helix | trans | -62 | 9.7 | -176.2 | -55 | 0 | 0 | 0 | 0 | 116 | A12 | S10-A12 PolarHBondContact O-N 2.95Š|
| 11 | S | 55.7 | Low | 56.8 | Low | 111 Ų | 111 | 151.6 Ų | 151.6 | 78% | 0.776 | 81% | 0.811 | S | S | * | * | G | 310 helix | trans | -80.9 | 5.2 | 174.9 | -52.9 | 0 | 0 | 0 | 0 | 113.5 | P9 L13 | P9-S11 PolarHBondContact O-N 2.98Å; S11-L13 PolarHBondContact O-N 3.41Å |
| 12 | A | 55.6 | Low | 58 | Low | 88 Ų | 88 | 148.7 Ų | 148.7 | 73% | 0.727 | 80% | 0.795 | S | S | * | * | G | 310 helix | trans | -74.6 | 4.2 | 177 | 0 | 0 | 0 | 0 | 0 | 114.3 | S10 | S10-A12 PolarHBondContact O-N 2.95Š|
| 13 | L | 55.6 | Low | 58.6 | Low | 160 Ų | 160 | 145.2 Ų | 145.2 | 84% | 0.838 | 79% | 0.786 | S | S | * | * | S | Bend | trans | -126.5 | 83 | -177.7 | -65.1 | 173.6 | 0 | 0 | 0 | 109.8 | S11 | S11-L13 PolarHBondContact O-N 3.41Š|
| 14 | S | 58.7 | Low | 59.4 | Low | 113 Ų | 113 | 142 Ų | 142 | 79% | 0.79 | 78% | 0.777 | S | S | * | * | | | trans | 161.4 | 101.5 | 143.8 | -175.8 | 0 | 0 | 0 | 0 | 110.9 | | |
| 15 | R | 55.8 | Low | 59.5 | Low | 228 Ų | 228 | 140.9 Ų | 140.9 | 86% | 0.86 | 76% | 0.764 | S | S | * | * | | | trans | -175.1 | 91.2 | 130.8 | -108.2 | 175.5 | 86.8 | 171.9 | 4.6 | 108.1 | | |
| 16 | D | 67.5 | Low | 59.5 | Low | 160 Ų | 160 | 136.8 Ų | 136.8 | 86% | 0.856 | 76% | 0.758 | S | S | * | * | | | trans | -63.5 | 128 | 139.4 | -62 | -73.8 | 0 | 0 | 0 | 106.6 | | |
| 17 | D | 61.8 | Low | 59.4 | Low | 146 Ų | 146 | 130.1 Ų | 130.1 | 78% | 0.781 | 74% | 0.743 | S | S | * | * | | | | 175.6 | 130.2 | 128.8 | -151.5 | -128.5 | 0 | 0 | 0 | 110.3 | | |
| 18 | D | 62.9 | Low | 59.4 | Low | 139 Ų | 139 | 126.9 Ų | 126.9 | 74% | 0.743 | 72% | 0.72 | S | S | * | * | | | trans | 57 | 99.3 | 153.1 | -156 | -108.3 | 0 | 0 | 0 | 119.5 | | |
| 19 | A | 56.3 | Low | 59.4 | Low | 87 Ų | 87 | 127.5 Ų | 127.5 | 72% | 0.719 | 71% | 0.712 | S | S | * | * | | | trans | -158.9 | 91 | 136.6 | 0 | 0 | 0 | 0 | 0 | 109.4 | R21 | A19-R21 PolarHBondContact O-N 3.44Š|
| 20 | S | 60 | Low | 59.8 | Low | 118 Ų | 118 | 129.7 Ų | 129.7 | 83% | 0.825 | 71% | 0.714 | S | S | * | * | | | trans | -56.2 | 91.1 | 150.6 | -178.6 | 0 | 0 | 0 | 0 | 108.2 | | |
| 21 | R | 62.4 | Low | 60.1 | Low | 184 Ų | 184 | 132.8 Ų | 132.8 | 69% | 0.694 | 71% | 0.707 | S | S | * | * | | | trans | -149.5 | 52.4 | 166.1 | -145.3 | 175.2 | 77.3 | -170.8 | 6.5 | 110.7 | A19 D23 D24 | A19-R21 PolarHBondContact O-N 3.44Å; R21-D23 VanDerWaalsContact C-N 3.28Å; R21-D23 PolarHBondContact O-N 3.24Å; R21-D24 WeakPolarHBondContact CD-OD2 3.36Å; R21-D24 IonicContact NE-OD2 3.73Å |
| 22 | E | 61.8 | Low | 60.4 | Low | 191 Ų | 191 | 135.2 Ų | 135.2 | 89% | 0.893 | 70% | 0.7 | S | S | * | * | | | trans | -81.5 | 75.3 | 166.3 | -54.1 | -173.4 | 102.7 | 0 | 0 | 108.3 | | |
| 23 | D | 59.4 | Low | 60.7 | Low | 130 Ų | 130 | 136.6 Ų | 136.6 | 70% | 0.695 | 69% | 0.694 | S | S | * | * | S | Bend | trans | -169.9 | -20.9 | 151.8 | -145 | -130.4 | 0 | 0 | 0 | 114.8 | R21 N25 | R21-D23 VanDerWaalsContact C-N 3.28Å; R21-D23 PolarHBondContact O-N 3.24Å; D23-N25 PolarHBondContact O-N 3.38Å |
| 24 | D | 59.9 | Low | 61 | Low | 117 Ų | 117 | 131.7 Ų | 131.7 | 63% | 0.626 | 68% | 0.682 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -86.2 | 0.6 | -169.6 | -67.5 | -52.1 | 0 | 0 | 0 | 115.8 | R21 | R21-D24 WeakPolarHBondContact CD-OD2 3.36Å; R21-D24 IonicContact NE-OD2 3.73Å |
| 25 | N | 60.7 | Low | 61.1 | Low | 90 Ų | 90 | 132.5 Ų | 132.5 | 48% | 0.481 | 67% | 0.673 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -98.6 | -15 | -171.7 | -163 | 17.9 | 0 | 0 | 0 | 114.2 | D23 G27 S28 W29 | D23-N25 PolarHBondContact O-N 3.38Å; N25-G27 PolarHBondContact O-N 2.81Å; N25-S28 WeakPolarHBondContact OD1-CB 3.49Å; N25-S28 PolarHBondContact O-N 3.32Å; N25-W29 PolarHBondContact ND2-NE1 3.24Å; N25-W29 PolarHBondContact O-NE1 3.1Å; N25-W29 PolarHBondContact OD1-NE1 3.45Å |
| 26 | L | 58.4 | Low | 61.2 | Low | 136 Ų | 136 | 130.6 Ų | 130.6 | 71% | 0.712 | 67% | 0.667 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -68.1 | -32.6 | -171 | -69.2 | 171.2 | 0 | 0 | 0 | 113.4 | | |
| 27 | G | 60.8 | Low | 60.8 | Low | 50 Ų | 50 | 126.7 Ų | 126.7 | 52% | 0.515 | 65% | 0.653 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -81.8 | -9.4 | 175.5 | 0 | 0 | 0 | 0 | 0 | 115.1 | N25 | N25-G27 PolarHBondContact O-N 2.81Š|
| 28 | S | 61.5 | Low | 60.8 | Low | 47 Ų | 47 | 126.1 Ų | 126.1 | 33% | 0.329 | 65% | 0.645 | S | S | . | * | H | α-helix | trans | -76.5 | -36.8 | -176.9 | -156.5 | 0 | 0 | 0 | 0 | 111.4 | N25 E30 R31 W32 | N25-S28 WeakPolarHBondContact OD1-CB 3.49Å; N25-S28 PolarHBondContact O-N 3.32Å; S28-E30 PolarHBondContact O-N 3.37Å; S28-R31 WeakPolarHBondContact O-CB 3.47Å; S28-R31 PolarHBondContact O-N 3.49Å; S28-W32 PolarHBondContact O-N 2.74Å |
| 29 | W | 61.3 | Low | 60.5 | Low | 166 Ų | 166 | 124.9 Ų | 124.9 | 63% | 0.629 | 65% | 0.645 | S | S | * | * | H | α-helix | trans | -63.7 | -37.1 | -178.4 | -57.2 | 80.2 | 0 | 0 | 0 | 112.9 | N25 R31 W32 L33 | N25-W29 PolarHBondContact ND2-NE1 3.24Å; N25-W29 PolarHBondContact O-NE1 3.1Å; N25-W29 PolarHBondContact OD1-NE1 3.45Å; W29-R31 VanDerWaalsContact C-N 3.33Å; W29-R31 PolarHBondContact O-N 3.3Å; W29-W32 PolarHBondContact O-N 3.28Å; W29-L33 VanDerWaalsContact O-N 3.1Å; W29-L33 PolarHBondContact O-N 3.5Å; W29-L33 WeakPolarHBondContact O-CG 3.46Å |
| 30 | E | 63.2 | Low | 60.5 | Low | 144 Ų | 144 | 124.9 Ų | 124.9 | 67% | 0.673 | 64% | 0.639 | S | S | * | * | H | α-helix | trans | -65.3 | -38.5 | 177.3 | -64.1 | 178 | 113 | 0 | 0 | 111.7 | S28 W32 L33 G34 | S28-E30 PolarHBondContact O-N 3.37Å; E30-W32 VanDerWaalsContact C-N 3.35Å; E30-W32 PolarHBondContact O-N 3.37Å; E30-L33 PolarHBondContact O-N 3.29Å; E30-G34 PolarHBondContact O-N 3.4Å |
| 31 | R | 63.1 | Low | 60.1 | Low | 184 Ų | 184 | 125 Ų | 125 | 69% | 0.694 | 63% | 0.629 | S | S | * | * | H | α-helix | trans | -65.5 | -38.1 | 176.1 | -168.2 | 170.9 | 170.9 | 96.8 | -1.1 | 111.5 | S28 W29 H35 | S28-R31 WeakPolarHBondContact O-CB 3.47Å; S28-R31 PolarHBondContact O-N 3.49Å; W29-R31 VanDerWaalsContact C-N 3.33Å; W29-R31 PolarHBondContact O-N 3.3Å; R31-H35 PolarHBondContact O-CD2 3.37Å |
| 32 | W | 62.8 | Low | 59.7 | Low | 162 Ų | 162 | 123 Ų | 123 | 61% | 0.614 | 63% | 0.632 | S | S | * | * | H | α-helix | trans | -64.5 | -41.4 | 173.7 | -75.9 | 103.7 | 0 | 0 | 0 | 112.6 | S28 W29 E30 G34 H35 Y36 | S28-W32 PolarHBondContact O-N 2.74Å; W29-W32 PolarHBondContact O-N 3.28Å; E30-W32 VanDerWaalsContact C-N 3.35Å; E30-W32 PolarHBondContact O-N 3.37Å; W32-G34 VanDerWaalsContact C-N 3.35Å; W32-G34 PolarHBondContact O-N 3.02Å; W32-H35 PolarHBondContact O-N 3.17Å; W32-Y36 HydrophobicContact CE3-CE2 4.24Å; W32-Y36 PolarHBondContact O-N 3.24Å |
| 33 | L | 61.8 | Low | 59.2 | Low | 116 Ų | 116 | 119.6 Ų | 119.6 | 61% | 0.607 | 62% | 0.616 | S | S | * | * | H | α-helix | trans | -64.8 | -36.8 | 179.8 | -72.9 | 168.1 | 0 | 0 | 0 | 112.7 | W29 E30 H35 Y36 S37 | W29-L33 VanDerWaalsContact O-N 3.1Å; W29-L33 PolarHBondContact O-N 3.5Å; W29-L33 WeakPolarHBondContact O-CG 3.46Å; E30-L33 PolarHBondContact O-N 3.29Å; L33-H35 PolarHBondContact O-N 3.19Å; L33-H35 VanDerWaalsContact C-N 3.28Å; L33-Y36 PolarHBondContact O-N 3.35Å; L33-S37 PolarHBondContact O-N 3.17Å; L33-S37 PolarHBondContact O-OG 3.49Å |
| 34 | G | 61 | Low | 58.9 | Low | 57 Ų | 57 | 118.8 Ų | 118.8 | 59% | 0.588 | 61% | 0.611 | S | S | * | * | H | α-helix | trans | -62.4 | -32.5 | 175.2 | 0 | 0 | 0 | 0 | 0 | 113.8 | E30 W32 | E30-G34 PolarHBondContact O-N 3.4Å; W32-G34 VanDerWaalsContact C-N 3.35Å; W32-G34 PolarHBondContact O-N 3.02Å |
| 35 | H | 61.3 | Low | 58.6 | Low | 131 Ų | 131 | 117.3 Ų | 117.3 | 61% | 0.606 | 61% | 0.61 | S | S | * | * | H | α-helix | trans | -79.5 | -28.1 | 178.9 | -72.6 | -63 | 0 | 0 | 0 | 113.9 | R31 W32 L33 | R31-H35 PolarHBondContact O-CD2 3.37Å; W32-H35 PolarHBondContact O-N 3.17Å; L33-H35 PolarHBondContact O-N 3.19Å; L33-H35 VanDerWaalsContact C-N 3.28Å |
| 36 | Y | 57.9 | Low | 58.3 | Low | 187 Ų | 187 | 120 Ų | 120 | 73% | 0.733 | 62% | 0.62 | S | S | * | * | H | α-helix | trans | -85.3 | -11.9 | 177.7 | -87.6 | -85.7 | 0 | 0 | 0 | 113.9 | W32 L33 H38 | W32-Y36 HydrophobicContact CE3-CE2 4.24Å; W32-Y36 PolarHBondContact O-N 3.24Å; L33-Y36 PolarHBondContact O-N 3.35Å; Y36-H38 PolarHBondContact O-N 3.22Å |
| 37 | S | 59.4 | Low | 58.1 | Low | 78 Ų | 78 | 117.3 Ų | 117.3 | 55% | 0.545 | 61% | 0.612 | S | S | . | * | S | Bend | trans | -79.7 | -14.5 | -170.6 | -64 | 0 | 0 | 0 | 0 | 114.8 | L33 | L33-S37 PolarHBondContact O-N 3.17Å; L33-S37 PolarHBondContact O-OG 3.49Å |
| 38 | H | 61 | Low | 57.8 | Low | 134 Ų | 134 | 122.4 Ų | 122.4 | 62% | 0.62 | 62% | 0.622 | S | S | * | * | | | trans | -153.7 | 125.5 | 173 | -79.4 | 155.6 | 0 | 0 | 0 | 113.9 | Y36 L41 | Y36-H38 PolarHBondContact O-N 3.22Å; H38-L41 WeakPolarHBondContact NE2-CD1 3.48Å |
| 39 | P | 56.7 | Low | 57.6 | Low | 114 Ų | 114 | 127.9 Ų | 127.9 | 74% | 0.74 | 64% | 0.641 | S | S | * | * | S | Bend | | -135.5 | 17.1 | 120.1 | 38.3 | -28.2 | 0 | 0 | 0 | 114.8 | | |
| 40 | C | 55.8 | Low | 57.6 | Low | 87 Ų | 87 | 127.8 Ų | 127.8 | 59% | 0.588 | 65% | 0.652 | S | S | * | * | S | Bend | trans | -131.3 | 18.1 | -166.5 | -83.1 | 0 | 0 | 0 | 0 | 118 | | |
| 41 | L | 52.7 | Low | 57.4 | Low | 121 Ų | 121 | 126.3 Ų | 126.3 | 63% | 0.634 | 65% | 0.654 | S | S | * | * | S | Bend | trans | -94.3 | -26.1 | 171.3 | -83.5 | 167.6 | 0 | 0 | 0 | 114.2 | H38 | H38-L41 WeakPolarHBondContact NE2-CD1 3.48Š|
| 42 | D | 52.6 | Low | 57.2 | Low | 142 Ų | 142 | 123.3 Ų | 123.3 | 76% | 0.759 | 66% | 0.658 | S | S | * | * | S | Bend | trans | -84.4 | -15.5 | 174 | -82.6 | -59 | 0 | 0 | 0 | 114.4 | | |
| 43 | H | 52.4 | Low | 56.7 | Low | 118 Ų | 118 | 121.7 Ų | 121.7 | 55% | 0.546 | 67% | 0.67 | S | S | . | * | S | Bend | trans | -85.3 | -14.8 | -178.6 | -151.7 | 88.8 | 0 | 0 | 0 | 113.6 | S45 | H43-S45 VanDerWaalsContact C-N 3.34Š|
| 44 | L | 53.1 | Low | 56.5 | Low | 113 Ų | 113 | 121.8 Ų | 121.8 | 59% | 0.592 | 68% | 0.68 | S | S | * | * | S | Bend | trans | -76 | -22.6 | 176.4 | -76.4 | 165.3 | 0 | 0 | 0 | 112.8 | | |
| 45 | S | 54.1 | Low | 56 | Low | 87 Ų | 87 | 134.3 Ų | 134.3 | 61% | 0.608 | 71% | 0.71 | S | S | * | * | S | Bend | trans | -75 | -25.1 | 178.6 | -172.6 | 0 | 0 | 0 | 0 | 113 | H43 | H43-S45 VanDerWaalsContact C-N 3.34Š|
| 46 | Q | 53.9 | Low | 55.7 | Low | 147 Ų | 147 | 134.5 Ų | 134.5 | 69% | 0.687 | 72% | 0.715 | S | S | * | * | G | 310 helix | trans | -86.4 | -12.9 | -175.8 | -67.4 | 179.9 | 48 | 0 | 0 | 113.8 | | |
| 47 | C | 53.8 | Low | 55.6 | Low | 79 Ų | 79 | 131.7 Ų | 131.7 | 53% | 0.534 | 71% | 0.714 | S | S | . | * | G | 310 helix | trans | -89.3 | -0.3 | -175.8 | -66.6 | 0 | 0 | 0 | 0 | 115.1 | | |
| 48 | H | 54.8 | Low | 55.4 | Low | 157 Ų | 157 | 134.7 Ų | 134.7 | 73% | 0.727 | 72% | 0.723 | S | S | * | * | G | 310 helix | trans | -102.3 | 6.4 | -177.5 | -76.8 | -87.9 | 0 | 0 | 0 | 115.5 | | |
| 49 | H | 58 | Low | 55 | Low | 161 Ų | 161 | 134.7 Ų | 134.7 | 75% | 0.745 | 73% | 0.729 | S | S | * | * | | | trans | -113.8 | 23.2 | 179.2 | -65.3 | -66 | 0 | 0 | 0 | 114.8 | T51 | H49-T51 VanDerWaalsContact C-N 3.32Å; H49-T51 PolarHBondContact O-N 3.4Å |
| 50 | L | 59.8 | Low | 54.9 | Low | 164 Ų | 164 | 136 Ų | 136 | 86% | 0.859 | 73% | 0.729 | S | S | * | * | | | trans | -69.2 | 100 | 160.6 | -69.9 | 175.5 | 0 | 0 | 0 | 108 | | |
| 51 | T | 59.9 | Low | 54.9 | Low | 114 Ų | 114 | 139.3 Ų | 139.3 | 70% | 0.699 | 74% | 0.738 | S | S | * | * | | | trans | -31.6 | 135.1 | 172.6 | -34.8 | 0 | 0 | 0 | 0 | 111.8 | H49 C53 | H49-T51 VanDerWaalsContact C-N 3.32Å; H49-T51 PolarHBondContact O-N 3.4Å; T51-C53 PolarHBondContact O-N 2.86Å |
| 52 | P | 58.1 | Low | 55 | Low | 120 Ų | 120 | 140.6 Ų | 140.6 | 78% | 0.779 | 75% | 0.745 | S | S | * | * | | | trans | -62.8 | 113.2 | 166.8 | 24.9 | -28.2 | 0 | 0 | 0 | 107.4 | S54 | P52-S54 PolarHBondContact O-N 3.34Å; P52-S54 VanDerWaalsContact O-N 3.08Å |
| 53 | C | 53.7 | Low | 55.2 | Low | 129 Ų | 129 | 140.5 Ų | 140.5 | 87% | 0.872 | 74% | 0.744 | S | S | * | * | | | trans | -56.7 | 115.6 | 169.9 | -66.9 | 0 | 0 | 0 | 0 | 107.9 | T51 R55 | T51-C53 PolarHBondContact O-N 2.86Å; C53-R55 PolarHBondContact O-N 3.19Å |
| 54 | S | 57.1 | Low | 55.5 | Low | 118 Ų | 118 | 142.3 Ų | 142.3 | 83% | 0.825 | 76% | 0.761 | S | S | * | * | | | trans | -65.1 | 118.6 | 168.4 | 32 | 0 | 0 | 0 | 0 | 109.9 | P52 | P52-S54 PolarHBondContact O-N 3.34Å; P52-S54 VanDerWaalsContact O-N 3.08Å |
| 55 | R | 49.4 | Very low | 55.7 | Low | 319 Ų | 319 | 145 Ų | 145 | 100% | 1.204 | 78% | 0.776 | S | S | * | * | | | trans | -159.5 | 0 | 140.5 | -130.7 | 179.9 | -170.9 | -134.2 | 1.6 | 111.6 | C53 | C53-R55 PolarHBondContact O-N 3.19Š|