| 1 | M | 41.4 | Very low | 48.5 | Very low | 199 Ų | 199 | 134.5 Ų | 134.5 | 98% | 0.98 | 74% | 0.735 | S | S | * | * | | | | 0 | 71.4 | 0 | -84.1 | -75.6 | -172.5 | 0 | 0 | 105.7 | N3 H4 | M1-N3 PolarHBondContact O-N 3.31Å; M1-H4 PolarHBondContact O-NE2 3.27Å |
| 2 | D | 48.1 | Very low | 48 | Very low | 123 Ų | 123 | 139.8 Ų | 139.8 | 66% | 0.658 | 74% | 0.739 | S | S | * | * | | | trans | -107.8 | 47.4 | -153.5 | -58.6 | -71.8 | 0 | 0 | 0 | 111.9 | H4 | D2-H4 PolarHBondContact O-N 3.16Š|
| 3 | N | 53.6 | Low | 47.6 | Very low | 155 Ų | 155 | 143 Ų | 143 | 83% | 0.829 | 74% | 0.743 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -85.3 | 8 | -177.7 | -68.2 | 17.6 | 0 | 0 | 0 | 113 | M1 | M1-N3 PolarHBondContact O-N 3.31Š|
| 4 | H | 52 | Low | 47.5 | Very low | 164 Ų | 164 | 140.6 Ų | 140.6 | 76% | 0.759 | 74% | 0.737 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -90.2 | -13.4 | -178.5 | -26.6 | -53.9 | 0 | 0 | 0 | 112.8 | M1 D2 G6 | M1-H4 PolarHBondContact O-NE2 3.27Å; D2-H4 PolarHBondContact O-N 3.16Å; H4-G6 VanDerWaalsContact C-N 3.32Å; H4-G6 PolarHBondContact O-N 3.07Å |
| 5 | L | 51.3 | Low | 47.5 | Very low | 149 Ų | 149 | 145.1 Ų | 145.1 | 78% | 0.78 | 75% | 0.749 | S | S | * | * | S | Bend | trans | -81.1 | 90.1 | 174.1 | -66.9 | 163.3 | 0 | 0 | 0 | 106.1 | | |
| 6 | G | 42.5 | Very low | 47.3 | Very low | 52 Ų | 52 | 146.6 Ų | 146.6 | 54% | 0.536 | 75% | 0.751 | S | S | . | * | | | trans | -46.1 | 156.2 | 163.2 | 0 | 0 | 0 | 0 | 0 | 110.1 | H4 | H4-G6 VanDerWaalsContact C-N 3.32Å; H4-G6 PolarHBondContact O-N 3.07Å |
| 7 | P | 52.1 | Low | 47.2 | Very low | 118 Ų | 118 | 149.2 Ų | 149.2 | 77% | 0.766 | 76% | 0.756 | S | S | * | * | S | Bend | trans | -48.2 | 138.8 | -174 | 19.1 | -31.1 | 0 | 0 | 0 | 109.8 | S9 | P7-S9 PolarHBondContact O-N 3.42Š|
| 8 | P | 52.8 | Low | 47.1 | Very low | 102 Ų | 102 | 147.2 Ų | 147.2 | 66% | 0.662 | 76% | 0.755 | S | S | * | * | | | trans | -46.6 | 109.4 | -177.1 | -25.4 | 31.6 | 0 | 0 | 0 | 108.3 | Y10 | P8-Y10 HydrophobicContact CB-CD2 4.13Å; P8-Y10 HydrophobicContact CB-CE2 3.92Å; P8-Y10 WeakPolarHBondContact O-CD2 3.36Å; P8-Y10 PolarHBondContact O-N 2.78Å |
| 9 | S | 49 | Very low | 47.1 | Very low | 95 Ų | 95 | 148.7 Ų | 148.7 | 66% | 0.664 | 76% | 0.758 | S | S | * | * | | | trans | -68.2 | 93 | 179.1 | 58.1 | 0 | 0 | 0 | 0 | 105.6 | P7 N11 | P7-S9 PolarHBondContact O-N 3.42Å; S9-N11 PolarHBondContact O-N 2.86Å |
| 10 | Y | 47.5 | Very low | 47 | Very low | 193 Ų | 193 | 146.6 Ų | 146.6 | 76% | 0.757 | 75% | 0.753 | S | S | * | * | | | trans | -70.1 | 65.3 | 167.4 | -80.7 | -86.1 | 0 | 0 | 0 | 107.8 | P8 Y12 | P8-Y10 HydrophobicContact CB-CD2 4.13Å; P8-Y10 HydrophobicContact CB-CE2 3.92Å; P8-Y10 WeakPolarHBondContact O-CD2 3.36Å; P8-Y10 PolarHBondContact O-N 2.78Å; Y10-Y12 PolarHBondContact O-N 2.88Å |
| 11 | N | 43.2 | Very low | 47.1 | Very low | 129 Ų | 129 | 143.6 Ų | 143.6 | 69% | 0.69 | 74% | 0.742 | S | S | * | * | | | trans | -79.9 | 57.7 | 165.3 | -78.1 | -24.1 | 0 | 0 | 0 | 108.3 | S9 | S9-N11 PolarHBondContact O-N 2.86Š|
| 12 | Y | 42.9 | Very low | 47.3 | Very low | 199 Ų | 199 | 140.2 Ų | 140.2 | 78% | 0.78 | 73% | 0.727 | S | S | * | * | | | trans | -94.4 | 46.7 | 160.4 | -92.2 | -87.3 | 0 | 0 | 0 | 109 | Y10 T14 | Y10-Y12 PolarHBondContact O-N 2.88Å; Y12-T14 PolarHBondContact O-N 3.2Å |
| 13 | F | 43 | Very low | 47.5 | Very low | 181 Ų | 181 | 139.1 Ų | 139.1 | 79% | 0.794 | 72% | 0.718 | S | S | * | * | | | trans | -76.2 | 87.2 | 146.9 | -67.6 | -74.8 | 0 | 0 | 0 | 104.6 | K15 | F13-K15 PolarHBondContact O-N 2.81Š|
| 14 | T | 45.5 | Very low | 47.4 | Very low | 109 Ų | 109 | 140.5 Ų | 140.5 | 67% | 0.669 | 72% | 0.72 | S | S | * | * | | | trans | -38.4 | 120.5 | 153.4 | 11.4 | 0 | 0 | 0 | 0 | 105.4 | Y12 E16 | Y12-T14 PolarHBondContact O-N 3.2Å; T14-E16 PolarHBondContact O-N 3.48Å |
| 15 | K | 47.1 | Very low | 47.1 | Very low | 209 Ų | 209 | 141.2 Ų | 141.2 | 91% | 0.909 | 72% | 0.717 | S | S | * | * | | | trans | -62.3 | 74.2 | 170.4 | -70.9 | 179.1 | 179.1 | 177.4 | 0 | 106.6 | F13 K17 | F13-K15 PolarHBondContact O-N 2.81Å; K15-K17 PolarHBondContact O-N 3.11Å; K15-K17 VanDerWaalsContact O-N 3.16Å |
| 16 | E | 45.8 | Very low | 46.8 | Very low | 168 Ų | 168 | 136.9 Ų | 136.9 | 79% | 0.785 | 71% | 0.709 | S | S | * | * | | | trans | -55.6 | 123.8 | 163.9 | -81.4 | -166.4 | 144.5 | 0 | 0 | 104.3 | T14 | T14-E16 PolarHBondContact O-N 3.48Š|
| 17 | K | 44.3 | Very low | 47.4 | Very low | 191 Ų | 191 | 142 Ų | 142 | 83% | 0.83 | 72% | 0.717 | S | S | * | * | | | trans | -46.2 | 133.1 | 169 | -86 | 177.5 | 173.4 | 174.7 | 0 | 106.2 | K15 Q19 | K15-K17 PolarHBondContact O-N 3.11Å; K15-K17 VanDerWaalsContact O-N 3.16Å; K17-Q19 PolarHBondContact O-N 3.11Å |
| 18 | P | 46.3 | Very low | 47.3 | Very low | 113 Ų | 113 | 145.7 Ų | 145.7 | 73% | 0.734 | 72% | 0.721 | S | S | * | * | | | trans | -49.7 | 115.3 | 174 | 19.8 | -29.9 | 0 | 0 | 0 | 106.2 | T20 | P18-T20 PolarHBondContact O-N 3.22Š|
| 19 | Q | 47.4 | Very low | 47.1 | Very low | 176 Ų | 176 | 149.2 Ų | 149.2 | 82% | 0.822 | 72% | 0.722 | S | S | * | * | | | trans | -63.9 | 96.6 | 174.4 | -170.1 | 175.8 | 14.5 | 0 | 0 | 103.5 | K17 T21 | K17-Q19 PolarHBondContact O-N 3.11Å; Q19-T21 PolarHBondContact O-N 3.28Å |
| 20 | T | 44.2 | Very low | 47.4 | Very low | 107 Ų | 107 | 155.2 Ų | 155.2 | 66% | 0.656 | 73% | 0.73 | S | S | * | * | | | trans | -64.9 | 94.5 | 175.5 | 52.3 | 0 | 0 | 0 | 0 | 104.1 | P18 N22 | P18-T20 PolarHBondContact O-N 3.22Å; T20-N22 PolarHBondContact O-N 3.47Å; T20-N22 VanDerWaalsContact O-N 3.1Å |
| 21 | T | 49.9 | Very low | 47.8 | Very low | 84 Ų | 84 | 154 Ų | 154 | 52% | 0.515 | 73% | 0.732 | S | S | . | * | | | trans | -58.6 | 121.7 | 171.1 | 60.4 | 0 | 0 | 0 | 0 | 103.8 | Q19 Q23 | Q19-T21 PolarHBondContact O-N 3.28Å; T21-Q23 PolarHBondContact O-N 3.14Å; T21-Q23 WeakPolarHBondContact OG1-CG 3.38Å; T21-Q23 PolarHBondContact OG1-NE2 2.95Å |
| 22 | N | 45.7 | Very low | 48.3 | Very low | 127 Ų | 127 | 156.3 Ų | 156.3 | 68% | 0.679 | 74% | 0.738 | S | S | * | * | | | trans | -70.5 | 54.4 | -179.8 | -70.9 | -41.5 | 0 | 0 | 0 | 109.5 | T20 Q24 | T20-N22 PolarHBondContact O-N 3.47Å; T20-N22 VanDerWaalsContact O-N 3.1Å; N22-Q24 VanDerWaalsContact C-N 3.31Å; N22-Q24 PolarHBondContact O-N 3.03Å |
| 23 | Q | 51.8 | Low | 48.8 | Very low | 100 Ų | 100 | 154.1 Ų | 154.1 | 47% | 0.467 | 73% | 0.733 | S | S | . | * | | | trans | -77.6 | 87 | 177.6 | -70.9 | 178.4 | 0.5 | 0 | 0 | 106.8 | T21 Y25 | T21-Q23 PolarHBondContact O-N 3.14Å; T21-Q23 WeakPolarHBondContact OG1-CG 3.38Å; T21-Q23 PolarHBondContact OG1-NE2 2.95Å; Q23-Y25 HydrophobicContact CB-CE2 4.45Å; Q23-Y25 PolarHBondContact O-N 3.01Å; Q23-Y25 PolarHBondContact OE1-OH 3.15Å |
| 24 | Q | 51.2 | Low | 49.3 | Very low | 185 Ų | 185 | 155.6 Ų | 155.6 | 86% | 0.864 | 74% | 0.742 | S | S | * | * | | | trans | -75.6 | 108.5 | 162.8 | -72.7 | -176.5 | -20.7 | 0 | 0 | 107.5 | N22 G26 | N22-Q24 VanDerWaalsContact C-N 3.31Å; N22-Q24 PolarHBondContact O-N 3.03Å; Q24-G26 PolarHBondContact O-N 3.16Å; Q24-G26 VanDerWaalsContact O-N 3.08Å |
| 25 | Y | 45.9 | Very low | 49.5 | Very low | 178 Ų | 178 | 153.3 Ų | 153.3 | 70% | 0.698 | 74% | 0.741 | S | S | * | * | | | trans | -70.8 | 99.6 | 168.5 | -62.8 | -80.8 | 0 | 0 | 0 | 108.1 | Q23 F27 | Q23-Y25 HydrophobicContact CB-CE2 4.45Å; Q23-Y25 PolarHBondContact O-N 3.01Å; Q23-Y25 PolarHBondContact OE1-OH 3.15Å; Y25-F27 PolarHBondContact O-N 2.62Å |
| 26 | G | 45.8 | Very low | 49.6 | Very low | 59 Ų | 59 | 148 Ų | 148 | 61% | 0.608 | 72% | 0.722 | S | S | * | * | | | trans | -75.2 | 115.2 | 169.6 | 0 | 0 | 0 | 0 | 0 | 109.6 | Q24 | Q24-G26 PolarHBondContact O-N 3.16Å; Q24-G26 VanDerWaalsContact O-N 3.08Å |
| 27 | F | 53.7 | Low | 49.7 | Very low | 160 Ų | 160 | 146.7 Ų | 146.7 | 70% | 0.702 | 73% | 0.726 | S | S | * | * | | | trans | -82.8 | 113.7 | 166.8 | -66 | -83.9 | 0 | 0 | 0 | 108.3 | Y25 Y29 | Y25-F27 PolarHBondContact O-N 2.62Å; F27-Y29 HydrophobicContact CB-CE2 3.83Å; F27-Y29 PolarHBondContact O-N 2.83Å |
| 28 | F | 50.5 | Low | 49.8 | Very low | 194 Ų | 194 | 140.2 Ų | 140.2 | 85% | 0.851 | 71% | 0.713 | S | S | * | * | | | trans | -80 | 108.9 | 169.5 | -67 | -85 | 0 | 0 | 0 | 108.5 | | |
| 29 | Y | 48.6 | Very low | 49.8 | Very low | 177 Ų | 177 | 141.4 Ų | 141.4 | 69% | 0.694 | 71% | 0.712 | S | S | * | * | | | trans | -87.6 | 119.3 | 166.5 | -56.8 | -82.2 | 0 | 0 | 0 | 107.7 | F27 E31 | F27-Y29 HydrophobicContact CB-CE2 3.83Å; F27-Y29 PolarHBondContact O-N 2.83Å; Y29-E31 PolarHBondContact O-N 3.1Å |
| 30 | R | 55.4 | Low | 49.7 | Very low | 221 Ų | 221 | 141 Ų | 141 | 83% | 0.834 | 72% | 0.715 | S | S | * | * | | | trans | -81.1 | 113.5 | 164.6 | -160.4 | 177.8 | -171 | -173.8 | 0.1 | 106.3 | E32 | R30-E32 PolarHBondContact O-N 2.76Š|
| 31 | E | 56.4 | Low | 49.6 | Very low | 168 Ų | 168 | 146.2 Ų | 146.2 | 79% | 0.785 | 72% | 0.722 | S | S | * | * | | | trans | -65.5 | 104.4 | 168.7 | -131.3 | 176.8 | -154.5 | 0 | 0 | 106.7 | Y29 K33 | Y29-E31 PolarHBondContact O-N 3.1Å; E31-K33 PolarHBondContact O-N 3.31Å; E31-K33 VanDerWaalsContact O-N 3.08Å |
| 32 | E | 53.1 | Low | 49.4 | Very low | 176 Ų | 176 | 148.8 Ų | 148.8 | 82% | 0.822 | 73% | 0.733 | S | S | * | * | | | trans | -65.6 | 109.2 | 168.9 | -70.9 | -172.6 | 168.9 | 0 | 0 | 106.7 | R30 E34 | R30-E32 PolarHBondContact O-N 2.76Å; E32-E34 PolarHBondContact O-N 3.48Å |
| 33 | K | 53.7 | Low | 49.4 | Very low | 153 Ų | 153 | 152.4 Ų | 152.4 | 67% | 0.665 | 74% | 0.743 | S | S | * | * | | | trans | -59.9 | 123.2 | 167.3 | -71 | -77.4 | 179 | -175.3 | 0 | 106.4 | E31 G35 D36 | E31-K33 PolarHBondContact O-N 3.31Å; E31-K33 VanDerWaalsContact O-N 3.08Å; K33-G35 VanDerWaalsContact C-N 3.29Å; K33-G35 PolarHBondContact O-N 3.04Å; K33-D36 PolarHBondContact O-N 3.31Å; K33-D36 VanDerWaalsContact O-N 3.09Å |
| 34 | E | 53.3 | Low | 49.1 | Very low | 212 Ų | 212 | 151.2 Ų | 151.2 | 99% | 0.991 | 75% | 0.745 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -54.7 | 91.5 | 175.3 | -153 | 169.3 | -155.2 | 0 | 0 | 108.4 | E32 | E32-E34 PolarHBondContact O-N 3.48Š|
| 35 | G | 50.4 | Low | 48.8 | Very low | 62 Ų | 62 | 149.2 Ų | 149.2 | 64% | 0.639 | 74% | 0.74 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 150.9 | -18.3 | -170.5 | 0 | 0 | 0 | 0 | 0 | 115.6 | K33 T37 | K33-G35 VanDerWaalsContact C-N 3.29Å; K33-G35 PolarHBondContact O-N 3.04Å; G35-T37 VanDerWaalsContact C-N 3.26Å; G35-T37 PolarHBondContact O-N 2.85Å |
| 36 | D | 47.4 | Very low | 48.7 | Very low | 98 Ų | 98 | 146.3 Ų | 146.3 | 52% | 0.524 | 75% | 0.745 | S | S | . | * | G | 310 helix | trans | -83.6 | 15.9 | -172.9 | -110.7 | -0.5 | 0 | 0 | 0 | 115.7 | K33 G38 | K33-D36 PolarHBondContact O-N 3.31Å; K33-D36 VanDerWaalsContact O-N 3.09Å; D36-G38 PolarHBondContact O-N 3.15Å |
| 37 | T | 48.5 | Very low | 48.6 | Very low | 140 Ų | 140 | 150.5 Ų | 150.5 | 86% | 0.859 | 75% | 0.753 | S | S | * | * | G | 310 helix | trans | -64 | -0.4 | 166.6 | 42.4 | 0 | 0 | 0 | 0 | 113.5 | G35 | G35-T37 VanDerWaalsContact C-N 3.26Å; G35-T37 PolarHBondContact O-N 2.85Å |
| 38 | G | 46 | Very low | 48.1 | Very low | 55 Ų | 55 | 151.1 Ų | 151.1 | 57% | 0.567 | 76% | 0.759 | S | S | * | * | G | 310 helix | trans | -84 | -17.9 | -176.7 | 0 | 0 | 0 | 0 | 0 | 116.3 | D36 L40 | D36-G38 PolarHBondContact O-N 3.15Å; G38-L40 PolarHBondContact O-N 3.11Å |
| 39 | I | 46.3 | Very low | 47.7 | Very low | 138 Ų | 138 | 149.9 Ų | 149.9 | 71% | 0.708 | 76% | 0.757 | S | S | * | * | | | trans | -103.1 | 41.6 | -174.9 | -36.2 | 179.4 | 0 | 0 | 0 | 111.5 | R41 | I39-R41 PolarHBondContact O-N 3.05Š|
| 40 | L | 46.1 | Very low | 47.3 | Very low | 168 Ų | 168 | 147.2 Ų | 147.2 | 88% | 0.88 | 76% | 0.759 | S | S | * | * | | | trans | -92.3 | 39.9 | 160.6 | -155.1 | 108.2 | 0 | 0 | 0 | 110.5 | G38 | G38-L40 PolarHBondContact O-N 3.11Š|
| 41 | R | 42.9 | Very low | 46.7 | Very low | 216 Ų | 216 | 142.3 Ų | 142.3 | 82% | 0.815 | 75% | 0.754 | S | S | * | * | | | trans | -110.7 | 113.1 | 177 | -82.9 | -171.4 | 170.2 | -169.9 | -0.9 | 110.5 | I39 | I39-R41 PolarHBondContact O-N 3.05Š|
| 42 | N | 45.7 | Very low | 46.1 | Very low | 138 Ų | 138 | 138.2 Ų | 138.2 | 74% | 0.738 | 74% | 0.744 | S | S | * | * | | | trans | 55.2 | 72.3 | 154.4 | -67.9 | -21.9 | 0 | 0 | 0 | 117 | S44 | N42-S44 PolarHBondContact O-N 2.78Š|
| 43 | K | 44.8 | Very low | 45.8 | Very low | 203 Ų | 203 | 135 Ų | 135 | 88% | 0.883 | 74% | 0.741 | S | S | * | * | | | trans | -87.2 | 68 | 142.7 | -74.1 | -167.5 | 176.4 | -172.6 | 0 | 108.9 | D45 | K43-D45 VanDerWaalsContact C-N 3.26Š|
| 44 | S | 46.4 | Very low | 45.5 | Very low | 75 Ų | 75 | 135.1 Ų | 135.1 | 52% | 0.524 | 74% | 0.743 | S | S | . | * | | | trans | -82.6 | -6.3 | 164.2 | 50.8 | 0 | 0 | 0 | 0 | 112.4 | N42 | N42-S44 PolarHBondContact O-N 2.78Š|
| 45 | D | 44.9 | Very low | 45.1 | Very low | 142 Ų | 142 | 130 Ų | 130 | 76% | 0.759 | 73% | 0.732 | S | S | * | * | | | trans | -105.6 | 8.9 | -161.9 | -67.5 | 2.3 | 0 | 0 | 0 | 114.9 | K43 N47 | K43-D45 VanDerWaalsContact C-N 3.26Å; D45-N47 PolarHBondContact O-N 3.02Å |
| 46 | C | 43 | Very low | 45 | Very low | 118 Ų | 118 | 133.5 Ų | 133.5 | 80% | 0.797 | 74% | 0.735 | S | S | * | * | | | trans | -89.8 | 56.8 | 164.7 | -73.3 | 0 | 0 | 0 | 0 | 110.5 | | |
| 47 | N | 44.3 | Very low | 44.8 | Very low | 146 Ų | 146 | 138.2 Ų | 138.2 | 78% | 0.781 | 75% | 0.75 | S | S | * | * | | | trans | -94 | 40.7 | 165.3 | -109.1 | -9.4 | 0 | 0 | 0 | 109.9 | D45 M49 | D45-N47 PolarHBondContact O-N 3.02Å; N47-M49 PolarHBondContact O-N 3.06Å |
| 48 | E | 41.6 | Very low | 44.7 | Very low | 174 Ų | 174 | 139.5 Ų | 139.5 | 81% | 0.813 | 75% | 0.746 | S | S | * | * | | | trans | -87 | 87.2 | 167.7 | -130.6 | 176.2 | -174.2 | 0 | 0 | 107.4 | V50 | E48-V50 PolarHBondContact O-N 2.77Š|
| 49 | M | 43.4 | Very low | 44.4 | Very low | 167 Ų | 167 | 146 Ų | 146 | 82% | 0.823 | 76% | 0.762 | S | S | * | * | | | trans | -60.3 | 89.4 | 164 | -77.8 | -179.6 | 159 | 0 | 0 | 107.7 | N47 T51 | N47-M49 PolarHBondContact O-N 3.06Å; M49-T51 VanDerWaalsContact C-N 3.29Å; M49-T51 PolarHBondContact O-N 3.31Å |
| 50 | V | 40.3 | Very low | 44.1 | Very low | 122 Ų | 122 | 142 Ų | 142 | 74% | 0.739 | 76% | 0.755 | S | S | * | * | | | trans | -65.9 | 98.4 | 166.7 | 180 | 0 | 0 | 0 | 0 | 106.7 | E48 S52 | E48-V50 PolarHBondContact O-N 2.77Å; V50-S52 PolarHBondContact O-N 3.3Å |
| 51 | T | 41 | Very low | 44.2 | Very low | 117 Ų | 117 | 140.3 Ų | 140.3 | 72% | 0.718 | 75% | 0.751 | S | S | * | * | | | trans | -67.9 | 80.1 | 171.9 | 40.6 | 0 | 0 | 0 | 0 | 108.8 | M49 S53 | M49-T51 VanDerWaalsContact C-N 3.29Å; M49-T51 PolarHBondContact O-N 3.31Å; T51-S53 PolarHBondContact O-N 2.68Å |
| 52 | S | 44 | Very low | 44.3 | Very low | 83 Ų | 83 | 136.9 Ų | 136.9 | 58% | 0.58 | 74% | 0.744 | S | S | * | * | | | trans | -69.8 | 98.8 | 168.7 | 167.1 | 0 | 0 | 0 | 0 | 108.9 | V50 H54 | V50-S52 PolarHBondContact O-N 3.3Å; S52-H54 PolarHBondContact O-N 3.32Å; S52-H54 PolarHBondContact OG-CD2 3.02Å; S52-H54 VanDerWaalsContact OG-CD2 3.28Å |
| 53 | S | 48.1 | Very low | 44.5 | Very low | 109 Ų | 109 | 136.8 Ų | 136.8 | 76% | 0.762 | 75% | 0.748 | S | S | * | * | | | trans | -66.7 | 23.6 | 176.4 | -56.1 | 0 | 0 | 0 | 0 | 114.6 | T51 S55 | T51-S53 PolarHBondContact O-N 2.68Å; S53-S55 VanDerWaalsContact C-N 3.32Å; S53-S55 PolarHBondContact O-N 3.16Å; S53-S55 VanDerWaalsContact O-N 3.15Å |
| 54 | H | 47 | Very low | 44.8 | Very low | 154 Ų | 154 | 136.9 Ų | 136.9 | 71% | 0.713 | 74% | 0.743 | S | S | * | * | | | trans | -88.7 | 77.1 | 172.3 | -59.2 | -56.7 | 0 | 0 | 0 | 108.8 | S52 L56 | S52-H54 PolarHBondContact O-N 3.32Å; S52-H54 PolarHBondContact OG-CD2 3.02Å; S52-H54 VanDerWaalsContact OG-CD2 3.28Å; H54-L56 PolarHBondContact O-N 3.27Å |
| 55 | S | 44.2 | Very low | 45.1 | Very low | 106 Ų | 106 | 141.2 Ų | 141.2 | 74% | 0.741 | 76% | 0.759 | S | S | * | * | | | trans | -65.4 | 85.1 | 164 | 60.2 | 0 | 0 | 0 | 0 | 108.4 | S53 K57 | S53-S55 VanDerWaalsContact C-N 3.32Å; S53-S55 PolarHBondContact O-N 3.16Å; S53-S55 VanDerWaalsContact O-N 3.15Å; S55-K57 PolarHBondContact O-N 3.08Å |
| 56 | L | 48.7 | Very low | 45.5 | Very low | 135 Ų | 135 | 145.2 Ų | 145.2 | 71% | 0.707 | 76% | 0.763 | S | S | * | * | | | trans | -61.2 | 107.1 | 165 | -79.7 | 168.8 | 0 | 0 | 0 | 106.3 | H54 H58 | H54-L56 PolarHBondContact O-N 3.27Å; L56-H58 PolarHBondContact O-N 3.38Å |
| 57 | K | 43.7 | Very low | 46.1 | Very low | 196 Ų | 196 | 142.9 Ų | 142.9 | 85% | 0.852 | 75% | 0.748 | S | S | * | * | | | trans | -57.3 | 76.4 | 173 | -62.4 | 174.4 | 179.7 | 177.7 | 0 | 108.8 | S55 H59 | S55-K57 PolarHBondContact O-N 3.08Å; K57-H59 PolarHBondContact O-N 3.44Å |
| 58 | H | 45.8 | Very low | 46.9 | Very low | 167 Ų | 167 | 142 Ų | 142 | 77% | 0.773 | 75% | 0.753 | S | S | * | * | | | trans | -78.3 | 78.4 | 166.7 | -77.6 | -68.6 | 0 | 0 | 0 | 108 | L56 G60 | L56-H58 PolarHBondContact O-N 3.38Å; H58-G60 PolarHBondContact O-N 3.43Å |
| 59 | H | 39.6 | Very low | 47.8 | Very low | 193 Ų | 193 | 142.5 Ų | 142.5 | 89% | 0.894 | 75% | 0.753 | S | S | * | * | | | trans | -46.4 | 113.2 | 153 | -142.5 | 40.2 | 0 | 0 | 0 | 108.3 | K57 | K57-H59 PolarHBondContact O-N 3.44Š|
| 60 | G | 40.6 | Very low | 48.6 | Very low | 54 Ų | 54 | 140.9 Ų | 140.9 | 56% | 0.557 | 75% | 0.747 | S | S | * | * | | | trans | 161.8 | 51.6 | 178.8 | 0 | 0 | 0 | 0 | 0 | 115 | H58 H62 | H58-G60 PolarHBondContact O-N 3.43Å; G60-H62 PolarHBondContact O-N 3.46Å |
| 61 | V | 46.9 | Very low | 49.8 | Very low | 131 Ų | 131 | 146.2 Ų | 146.2 | 79% | 0.794 | 75% | 0.754 | S | S | * | * | | | trans | 24.5 | 26.5 | 131.6 | -166.4 | 0 | 0 | 0 | 0 | 119.9 | | |
| 62 | H | 47 | Very low | 51.2 | Low | 144 Ų | 144 | 145.8 Ų | 145.8 | 67% | 0.667 | 75% | 0.753 | S | S | * | * | | | trans | -136.9 | 50 | 172.3 | -68.9 | -40.4 | 0 | 0 | 0 | 111.3 | G60 R64 | G60-H62 PolarHBondContact O-N 3.46Å; H62-R64 PolarHBondContact O-N 3.21Å |
| 63 | T | 48.4 | Very low | 52.5 | Low | 137 Ų | 137 | 147.7 Ų | 147.7 | 84% | 0.84 | 76% | 0.763 | S | S | * | * | | | trans | -67.4 | 63.7 | 144.6 | 27.3 | 0 | 0 | 0 | 0 | 108.5 | I65 | T63-I65 PolarHBondContact O-N 3.04Š|
| 64 | R | 51.5 | Low | 53.5 | Low | 205 Ų | 205 | 150 Ų | 150 | 77% | 0.774 | 77% | 0.767 | S | S | * | * | | | trans | -64.8 | 97.7 | 160.9 | -74.5 | -172 | -177.8 | -170.8 | 1.3 | 105 | H62 R66 | H62-R64 PolarHBondContact O-N 3.21Å; R64-R66 VanDerWaalsContact C-N 3.3Å; R64-R66 PolarHBondContact O-N 3.42Å |
| 65 | I | 52.4 | Low | 54.8 | Low | 165 Ų | 165 | 148.5 Ų | 148.5 | 85% | 0.846 | 77% | 0.77 | S | S | * | * | | | trans | -41.2 | 99.9 | 168.3 | -61.4 | 164.5 | 0 | 0 | 0 | 106 | T63 S67 | T63-I65 PolarHBondContact O-N 3.04Å; I65-S67 PolarHBondContact O-N 3.31Å |
| 66 | R | 54 | Low | 56.5 | Low | 226 Ų | 226 | 154.5 Ų | 154.5 | 85% | 0.853 | 78% | 0.777 | S | S | * | * | | | trans | -62.9 | 110.2 | 177.5 | -101.9 | -178.2 | 177.1 | 179.2 | -1 | 105.2 | R64 S68 | R64-R66 VanDerWaalsContact C-N 3.3Å; R64-R66 PolarHBondContact O-N 3.42Å; R66-S68 PolarHBondContact O-N 3.05Å |
| 67 | S | 56.1 | Low | 58 | Low | 70 Ų | 70 | 157.9 Ų | 157.9 | 49% | 0.49 | 79% | 0.786 | S | S | . | * | | | trans | -29 | 121.9 | 170.1 | 164 | 0 | 0 | 0 | 0 | 111.6 | I65 K69 L70 | I65-S67 PolarHBondContact O-N 3.31Å; S67-K69 PolarHBondContact O-N 2.81Å; S67-K69 PolarHBondContact OG-N 3.37Å; S67-L70 PolarHBondContact O-N 2.92Å |
| 68 | S | 60 | Low | 59.7 | Low | 126 Ų | 126 | 154.2 Ų | 154.2 | 88% | 0.881 | 77% | 0.774 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -66.2 | 7 | 177.8 | 53.6 | 0 | 0 | 0 | 0 | 114.2 | R66 | R66-S68 PolarHBondContact O-N 3.05Š|
| 69 | K | 59.9 | Low | 61.6 | Low | 185 Ų | 185 | 151.8 Ų | 151.8 | 80% | 0.804 | 77% | 0.771 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -101.6 | -2.9 | -179.1 | -60.9 | -168.3 | 179.7 | -176.2 | 0 | 114.4 | S67 R71 | S67-K69 PolarHBondContact O-N 2.81Å; S67-K69 PolarHBondContact OG-N 3.37Å; K69-R71 PolarHBondContact O-N 2.76Å |
| 70 | L | 61.4 | Low | 63.6 | Low | 133 Ų | 133 | 151.4 Ų | 151.4 | 70% | 0.696 | 76% | 0.763 | S | S | * | * | | | trans | -81 | 103.4 | 174.7 | -70.6 | 167.5 | 0 | 0 | 0 | 108.4 | S67 | S67-L70 PolarHBondContact O-N 2.92Š|
| 71 | R | 65.8 | Low | 65.6 | Low | 234 Ų | 234 | 157.3 Ų | 157.3 | 88% | 0.883 | 78% | 0.776 | S | S | * | * | | | trans | -44.8 | 135.4 | 164.9 | -103.4 | -179.4 | 177.4 | 148.3 | -0.9 | 108.2 | K69 | K69-R71 PolarHBondContact O-N 2.76Š|
| 72 | P | 68.9 | Low | 67.3 | Low | 108 Ų | 108 | 159 Ų | 159 | 70% | 0.701 | 78% | 0.779 | S | S | * | * | P | Polyproline II helix | trans | -51.6 | 136.1 | 174 | -17.7 | 25.4 | 0 | 0 | 0 | 108.7 | L74 | P72-L74 PolarHBondContact O-N 3.08Š|
| 73 | P | 73 | Confident | 68.8 | Low | 124 Ų | 124 | 156.3 Ų | 156.3 | 81% | 0.805 | 78% | 0.781 | S | S | * | * | P | Polyproline II helix | trans | -53.5 | 130.3 | 173.5 | 20.9 | -29.9 | 0 | 0 | 0 | 108.4 | | |
| 74 | L | 69.5 | Low | 70.2 | Confident | 158 Ų | 158 | 152.9 Ų | 152.9 | 83% | 0.827 | 76% | 0.763 | S | S | * | * | P | Polyproline II helix | trans | -50.4 | 135.4 | 176.6 | -86.4 | 131.6 | 0 | 0 | 0 | 108.9 | P72 R76 | P72-L74 PolarHBondContact O-N 3.08Å; L74-R76 PolarHBondContact O-N 3.09Å |
| 75 | P | 74.4 | Confident | 71.3 | Confident | 122 Ų | 122 | 147 Ų | 147 | 79% | 0.792 | 75% | 0.752 | S | S | * | * | P | Polyproline II helix | trans | -56.4 | 117.1 | 177.4 | 22.4 | -31.3 | 0 | 0 | 0 | 108.2 | K77 | P75-K77 PolarHBondContact O-N 2.89Š|
| 76 | R | 78.4 | Confident | 72 | Confident | 231 Ų | 231 | 145.7 Ų | 145.7 | 87% | 0.872 | 75% | 0.746 | S | S | * | * | P | Polyproline II helix | trans | -65.3 | 129.3 | 172.2 | -69.7 | -179.1 | 176.6 | 168.8 | -1.8 | 106.8 | L74 I78 | L74-R76 PolarHBondContact O-N 3.09Å; R76-I78 PolarHBondContact O-N 2.78Å; R76-I78 VanDerWaalsContact O-N 3.11Å |
| 77 | K | 81 | Confident | 72.7 | Confident | 207 Ų | 207 | 138.8 Ų | 138.8 | 90% | 0.9 | 74% | 0.736 | S | S | * | * | P | Polyproline II helix | trans | -58.2 | 118.6 | 166.3 | -86.8 | -174.9 | 173.7 | -178.4 | 0 | 107.6 | P75 | P75-K77 PolarHBondContact O-N 2.89Š|
| 78 | I | 80 | Confident | 73.1 | Confident | 118 Ų | 118 | 143.3 Ų | 143.3 | 61% | 0.605 | 75% | 0.747 | S | S | * | * | P | Polyproline II helix | trans | -88.4 | 119.2 | 172 | -60.3 | 174.2 | 0 | 0 | 0 | 106.1 | R76 Y80 | R76-I78 PolarHBondContact O-N 2.78Å; R76-I78 VanDerWaalsContact O-N 3.11Å; I78-Y80 HydrophobicContact CB-CE2 4.32Å; I78-Y80 HydrophobicContact CG2-CD1 4.37Å; I78-Y80 HydrophobicContact CG2-CD2 4.47Å; I78-Y80 HydrophobicContact CG2-CE1 3.97Å; I78-Y80 HydrophobicContact CG2-CE2 4.08Å |
| 79 | T | 85 | Confident | 73.3 | Confident | 116 Ų | 116 | 143.2 Ų | 143.2 | 71% | 0.712 | 73% | 0.733 | S | S | * | * | P | Polyproline II helix | trans | -90 | 123.1 | 169.9 | -54.7 | 0 | 0 | 0 | 0 | 107.8 | | |
| 80 | Y | 82.1 | Confident | 73.4 | Confident | 185 Ų | 185 | 143.1 Ų | 143.1 | 73% | 0.725 | 73% | 0.727 | S | S | * | * | P | Polyproline II helix | trans | -90.5 | 132.5 | 175.5 | -60.9 | -86.7 | 0 | 0 | 0 | 109.5 | I78 | I78-Y80 HydrophobicContact CB-CE2 4.32Å; I78-Y80 HydrophobicContact CG2-CD1 4.37Å; I78-Y80 HydrophobicContact CG2-CD2 4.47Å; I78-Y80 HydrophobicContact CG2-CE1 3.97Å; I78-Y80 HydrophobicContact CG2-CE2 4.08Å |
| 81 | H | 82.3 | Confident | 73.6 | Confident | 179 Ų | 179 | 146.1 Ų | 146.1 | 83% | 0.829 | 74% | 0.735 | S | S | * | * | P | Polyproline II helix | trans | -92.7 | 126.3 | 169.8 | -68.2 | -77.8 | 0 | 0 | 0 | 109.1 | | |
| 82 | I | 81.1 | Confident | 73.5 | Confident | 166 Ų | 166 | 143.8 Ų | 143.8 | 85% | 0.851 | 73% | 0.734 | S | S | * | * | P | Polyproline II helix | trans | -85.9 | 123.5 | 175.6 | -58 | 174.2 | 0 | 0 | 0 | 107.8 | | |
| 83 | A | 78.6 | Confident | 72.8 | Confident | 87 Ų | 87 | 148.9 Ų | 148.9 | 72% | 0.719 | 74% | 0.741 | S | S | * | * | P | Polyproline II helix | trans | -66.6 | 147.9 | 174.9 | 0 | 0 | 0 | 0 | 0 | 111.1 | | |
| 84 | S | 78.8 | Confident | 72.2 | Confident | 65 Ų | 65 | 151.5 Ų | 151.5 | 46% | 0.455 | 74% | 0.742 | S | S | . | * | P | Polyproline II helix | trans | -62.4 | 143.2 | 175 | 58.3 | 0 | 0 | 0 | 0 | 111.3 | L86 H89 | S84-L86 PolarHBondContact O-N 2.84Å; S84-H89 PolarHBondContact OG-NE2 3.34Å |
| 85 | P | 74.5 | Confident | 71.7 | Confident | 83 Ų | 83 | 150.8 Ų | 150.8 | 54% | 0.539 | 74% | 0.744 | S | S | . | * | P | Polyproline II helix | trans | -56 | 135.1 | 177.6 | -24 | 32.4 | 0 | 0 | 0 | 112.5 | A87 K88 | P85-A87 PolarHBondContact O-N 3.29Å; P85-A87 VanDerWaalsContact O-N 3.11Å; P85-K88 PolarHBondContact O-N 2.99Å |
| 86 | L | 66.5 | Low | 70.8 | Confident | 137 Ų | 137 | 147.8 Ų | 147.8 | 72% | 0.717 | 74% | 0.735 | S | S | * | * | G | 310 helix | trans | -57.2 | -25.8 | 177.9 | -73.3 | 167.7 | 0 | 0 | 0 | 113.3 | S84 K88 H89 R90 | S84-L86 PolarHBondContact O-N 2.84Å; L86-K88 PolarHBondContact O-N 2.87Å; L86-K88 VanDerWaalsContact O-N 3.15Å; L86-H89 WeakPolarHBondContact O-CA 3.24Å; L86-H89 PolarHBondContact O-N 3.18Å; L86-R90 PolarHBondContact O-N 3.15Å; L86-R90 VanDerWaalsContact O-N 3.15Å |
| 87 | A | 68.4 | Low | 69.7 | Low | 80 Ų | 80 | 140.7 Ų | 140.7 | 66% | 0.661 | 73% | 0.734 | S | S | * | * | G | 310 helix | trans | -55.1 | -30.5 | 175.5 | 0 | 0 | 0 | 0 | 0 | 112.6 | P85 H89 | P85-A87 PolarHBondContact O-N 3.29Å; P85-A87 VanDerWaalsContact O-N 3.11Å; A87-H89 PolarHBondContact O-N 2.8Å |
| 88 | K | 66.4 | Low | 68.6 | Low | 165 Ų | 165 | 133.9 Ų | 133.9 | 72% | 0.717 | 72% | 0.723 | S | S | * | * | G | 310 helix | trans | -70.6 | -15.4 | 175.3 | -66.7 | -171.1 | 176.3 | -174.5 | 0 | 113.7 | P85 L86 | P85-K88 PolarHBondContact O-N 2.99Å; L86-K88 PolarHBondContact O-N 2.87Å; L86-K88 VanDerWaalsContact O-N 3.15Å |
| 89 | H | 62.9 | Low | 67.4 | Low | 125 Ų | 125 | 139.2 Ų | 139.2 | 58% | 0.579 | 74% | 0.735 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -113.5 | -7.8 | -173.8 | -57.6 | -65.7 | 0 | 0 | 0 | 113.3 | S84 L86 A87 K91 | S84-H89 PolarHBondContact OG-NE2 3.34Å; L86-H89 WeakPolarHBondContact O-CA 3.24Å; L86-H89 PolarHBondContact O-N 3.18Å; A87-H89 PolarHBondContact O-N 2.8Å; H89-K91 PolarHBondContact O-N 2.9Å |
| 90 | R | 61.8 | Low | 66.4 | Low | 183 Ų | 183 | 143.3 Ų | 143.3 | 69% | 0.691 | 74% | 0.743 | S | S | * | * | | | trans | -74.9 | 90 | 171.5 | -78.3 | -173.2 | 167.3 | 179.3 | -3.2 | 109.2 | L86 | L86-R90 PolarHBondContact O-N 3.15Å; L86-R90 VanDerWaalsContact O-N 3.15Å |
| 91 | K | 65.3 | Low | 65.5 | Low | 196 Ų | 196 | 141 Ų | 141 | 85% | 0.852 | 74% | 0.744 | S | S | * | * | | | trans | -81 | 106.4 | 152.6 | -80.4 | -171.1 | 175.9 | -175.3 | 0 | 106.8 | H89 Y93 | H89-K91 PolarHBondContact O-N 2.9Å; K91-Y93 PolarHBondContact O-N 3.4Å; K91-Y93 VanDerWaalsContact O-N 3.11Å |
| 92 | E | 65 | Low | 64.3 | Low | 184 Ų | 184 | 137.2 Ų | 137.2 | 86% | 0.86 | 74% | 0.735 | S | S | * | * | | | trans | -59.8 | 114.7 | 166 | -68.8 | 179.1 | -176.2 | 0 | 0 | 107.1 | E94 | E92-E94 PolarHBondContact O-N 3.25Š|
| 93 | Y | 54.5 | Low | 63.1 | Low | 216 Ų | 216 | 132.6 Ų | 132.6 | 85% | 0.847 | 71% | 0.711 | S | S | * | * | | | trans | -75.3 | 124 | 173.3 | -140.5 | -93.5 | 0 | 0 | 0 | 106.3 | K91 V95 | K91-Y93 PolarHBondContact O-N 3.4Å; K91-Y93 VanDerWaalsContact O-N 3.11Å; Y93-V95 PolarHBondContact O-N 3.48Å; Y93-V95 VanDerWaalsContact O-N 3.11Å |
| 94 | E | 59.8 | Low | 62 | Low | 178 Ų | 178 | 133.2 Ų | 133.2 | 83% | 0.832 | 71% | 0.707 | S | S | * | * | | | trans | -56.2 | 123 | 169.9 | -76.9 | -171.1 | 164.4 | 0 | 0 | 108 | E92 G96 | E92-E94 PolarHBondContact O-N 3.25Å; E94-G96 PolarHBondContact O-N 3.34Å |
| 95 | V | 59.5 | Low | 61 | Low | 144 Ų | 144 | 140.1 Ų | 140.1 | 87% | 0.873 | 72% | 0.723 | S | S | * | * | | | trans | -70.7 | 83 | 171.2 | -176.3 | 0 | 0 | 0 | 0 | 106.1 | Y93 G97 | Y93-V95 PolarHBondContact O-N 3.48Å; Y93-V95 VanDerWaalsContact O-N 3.11Å; V95-G97 PolarHBondContact O-N 3.44Å |
| 96 | G | 55.8 | Low | 60 | Low | 59 Ų | 59 | 140.9 Ų | 140.9 | 61% | 0.608 | 72% | 0.722 | S | S | * | * | | | trans | -52.2 | 136.7 | 170.1 | 0 | 0 | 0 | 0 | 0 | 108.7 | E94 G98 | E94-G96 PolarHBondContact O-N 3.34Å; G96-G98 PolarHBondContact O-N 2.82Å; G96-G98 VanDerWaalsContact O-N 3.07Å |
| 97 | G | 55.1 | Low | 59.4 | Low | 82 Ų | 82 | 139.6 Ų | 139.6 | 85% | 0.845 | 72% | 0.72 | S | S | * | * | | | trans | -40.3 | 117.4 | -174.4 | 0 | 0 | 0 | 0 | 0 | 111.4 | V95 | V95-G97 PolarHBondContact O-N 3.44Š|
| 98 | G | 56.5 | Low | 58.7 | Low | 64 Ų | 64 | 146.9 Ų | 146.9 | 66% | 0.66 | 73% | 0.73 | S | S | * | * | | | trans | -51.4 | 146.8 | -177.5 | 0 | 0 | 0 | 0 | 0 | 111 | G96 K100 | G96-G98 PolarHBondContact O-N 2.82Å; G96-G98 VanDerWaalsContact O-N 3.07Å; G98-K100 PolarHBondContact O-N 2.79Å |
| 99 | R | 55.2 | Low | 58 | Low | 229 Ų | 229 | 144 Ų | 144 | 86% | 0.864 | 73% | 0.726 | S | S | * | * | | | trans | -52.9 | 131.3 | 169.8 | -79 | -177.5 | 165.3 | -175 | -4.3 | 108.6 | D101 | R99-D101 PolarHBondContact O-N 3.11Å; R99-D101 VanDerWaalsContact O-N 3.16Å |
| 100 | K | 63.5 | Low | 57.8 | Low | 202 Ų | 202 | 147.1 Ų | 147.1 | 88% | 0.878 | 74% | 0.738 | S | S | * | * | S | Bend | trans | -57.9 | -27 | 176.5 | -73.4 | -169.2 | 174.4 | -175 | 0 | 112.6 | G98 P102 | G98-K100 PolarHBondContact O-N 2.79Å; K100-P102 WeakPolarHBondContact O-CD 3.47Å |
| 101 | D | 63.7 | Low | 57.6 | Low | 138 Ų | 138 | 139.3 Ų | 139.3 | 74% | 0.738 | 71% | 0.714 | S | S | * | * | S | Bend | trans | -110.3 | 97.4 | 178.3 | -55.7 | -44.7 | 0 | 0 | 0 | 109.4 | R99 D103 | R99-D101 PolarHBondContact O-N 3.11Å; R99-D101 VanDerWaalsContact O-N 3.16Å; D101-D103 PolarHBondContact O-N 2.99Å |
| 102 | P | 58 | Low | 57.6 | Low | 99 Ų | 99 | 134.4 Ų | 134.4 | 64% | 0.643 | 70% | 0.697 | S | S | * | * | | | trans | -61.3 | 128.4 | 168.5 | 25.9 | -32.1 | 0 | 0 | 0 | 108.1 | K100 T104 | K100-P102 WeakPolarHBondContact O-CD 3.47Å; P102-T104 VanDerWaalsContact C-N 3.28Å; P102-T104 PolarHBondContact O-N 3.18Å |
| 103 | D | 55.9 | Low | 57.6 | Low | 68 Ų | 68 | 130.9 Ų | 130.9 | 36% | 0.364 | 68% | 0.68 | S | S | . | * | | | trans | -67.4 | 92.3 | 173.2 | -165.3 | -17 | 0 | 0 | 0 | 108.4 | D101 R105 L106 | D101-D103 PolarHBondContact O-N 2.99Å; D103-R105 PolarHBondContact O-N 3.37Å; D103-R105 VanDerWaalsContact O-N 3.14Å; D103-R105 VanDerWaalsContact OD1-CB 3.24Å; D103-R105 WeakPolarHBondContact OD1-CB 3.35Å; D103-R105 WeakPolarHBondContact OD1-CG 3.33Å; D103-R105 IonicContact OD1-CZ 3.7Å; D103-R105 PolarHBondContact OD1-N 3.21Å; D103-R105 IonicContact OD1-NE 2.88Å; D103-R105 PolarHBondContact OD1-NE 3.28Å; D103-R105 IonicContact OD1-NH2 3.62Å; D103-R105 IonicContact OD2-CZ 3.61Å; D103-R105 IonicContact OD2-NE 3.51Å; D103-R105 IonicContact OD2-NH2 2.86Å; D103-R105 PolarHBondContact OD2-NH2 2.84Å; D103-L106 HydrophobicContact CB-CD1 4.36Å; D103-L106 PolarHBondContact O-N 3.2Å |
| 104 | T | 54.8 | Low | 58 | Low | 101 Ų | 101 | 125.2 Ų | 125.2 | 62% | 0.62 | 66% | 0.664 | S | S | * | * | G | 310 helix | trans | -67.8 | -7.9 | -179 | 52.9 | 0 | 0 | 0 | 0 | 112.7 | P102 L106 T107 | P102-T104 VanDerWaalsContact C-N 3.28Å; P102-T104 PolarHBondContact O-N 3.18Å; T104-L106 PolarHBondContact O-N 2.71Å; T104-T107 PolarHBondContact O-N 3.39Å; T104-T107 PolarHBondContact O-OG1 2.81Å |
| 105 | R | 58.6 | Low | 58.2 | Low | 209 Ų | 209 | 125.2 Ų | 125.2 | 79% | 0.789 | 66% | 0.656 | S | S | * | * | G | 310 helix | trans | -67.5 | -16.5 | 174.3 | -60.7 | 177.6 | -70.2 | -178.1 | 0.3 | 112.4 | D103 | D103-R105 PolarHBondContact O-N 3.37Å; D103-R105 VanDerWaalsContact O-N 3.14Å; D103-R105 VanDerWaalsContact OD1-CB 3.24Å; D103-R105 WeakPolarHBondContact OD1-CB 3.35Å; D103-R105 WeakPolarHBondContact OD1-CG 3.33Å; D103-R105 IonicContact OD1-CZ 3.7Å; D103-R105 PolarHBondContact OD1-N 3.21Å; D103-R105 IonicContact OD1-NE 2.88Å; D103-R105 PolarHBondContact OD1-NE 3.28Å; D103-R105 IonicContact OD1-NH2 3.62Å; D103-R105 IonicContact OD2-CZ 3.61Å; D103-R105 IonicContact OD2-NE 3.51Å; D103-R105 IonicContact OD2-NH2 2.86Å; D103-R105 PolarHBondContact OD2-NH2 2.84Å |
| 106 | L | 52.7 | Low | 58.3 | Low | 100 Ų | 100 | 122.7 Ų | 122.7 | 52% | 0.524 | 64% | 0.635 | S | S | . | * | G | 310 helix | trans | -93.1 | -4.6 | -176.7 | -62.6 | 174.7 | 0 | 0 | 0 | 114.5 | D103 T104 R108 | D103-L106 HydrophobicContact CB-CD1 4.36Å; D103-L106 PolarHBondContact O-N 3.2Å; T104-L106 PolarHBondContact O-N 2.71Å; L106-R108 PolarHBondContact O-N 2.86Å |
| 107 | T | 54.1 | Low | 58.8 | Low | 109 Ų | 109 | 124.3 Ų | 124.3 | 67% | 0.669 | 64% | 0.642 | S | S | * | * | | | trans | -85.3 | -6.4 | -167.4 | 46.6 | 0 | 0 | 0 | 0 | 116.3 | T104 V109 | T104-T107 PolarHBondContact O-N 3.39Å; T104-T107 PolarHBondContact O-OG1 2.81Å; T107-V109 PolarHBondContact O-N 2.95Å |
| 108 | R | 54.2 | Low | 59.4 | Low | 234 Ų | 234 | 128.7 Ų | 128.7 | 88% | 0.883 | 64% | 0.64 | S | S | * | * | | | trans | -93.5 | 84.4 | 173.4 | -74.4 | -173.6 | 175.1 | -175.9 | -1.3 | 110.8 | L106 K110 | L106-R108 PolarHBondContact O-N 2.86Å; R108-K110 PolarHBondContact O-N 2.87Å; R108-K110 VanDerWaalsContact O-N 3.16Å |
| 109 | V | 51.9 | Low | 60.3 | Low | 103 Ų | 103 | 129.6 Ų | 129.6 | 62% | 0.624 | 63% | 0.633 | S | S | * | * | | | trans | -63.5 | 111.3 | 165.4 | -179.8 | 0 | 0 | 0 | 0 | 107.2 | T107 G111 I112 | T107-V109 PolarHBondContact O-N 2.95Å; V109-G111 PolarHBondContact O-N 3.15Å; V109-I112 HydrophobicContact CG1-CG1 4.49Å |
| 110 | K | 58.4 | Low | 61 | Low | 191 Ų | 191 | 120.4 Ų | 120.4 | 83% | 0.83 | 61% | 0.61 | S | S | * | * | | | trans | -71 | -8.8 | 179.2 | -77.3 | -172.1 | 174.3 | -176.3 | 0 | 113.6 | R108 | R108-K110 PolarHBondContact O-N 2.87Å; R108-K110 VanDerWaalsContact O-N 3.16Å |
| 111 | G | 57.5 | Low | 61.3 | Low | 19 Ų | 19 | 113.4 Ų | 113.4 | 20% | 0.196 | 59% | 0.587 | C | S | . | * | | | trans | 143.8 | 169 | -174 | 0 | 0 | 0 | 0 | 0 | 109.9 | V109 V125 | V109-G111 PolarHBondContact O-N 3.15Å; G111-V125 CarbonylContact C-O 3.57Å; G111-V125 VanDerWaalsContact CA-O 3.25Å; G111-V125 WeakPolarHBondContact CA-O 3.42Å |
| 112 | I | 63.9 | Low | 61.4 | Low | 94 Ų | 94 | 111.5 Ų | 111.5 | 48% | 0.482 | 58% | 0.576 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -109.5 | 128.4 | 178.6 | -58 | 173.1 | 0 | 0 | 0 | 107.6 | V109 L114 V125 | V109-I112 HydrophobicContact CG1-CG1 4.49Å; I112-L114 HydrophobicContact CG2-CD2 3.67Å; I112-L114 HydrophobicContact CG2-CG 4.04Å; I112-V125 PolarHBondContact N-O 2.99Å; I112-V125 PolarHBondContact O-N 2.88Å |
| 113 | Q | 66.7 | Low | 61.7 | Low | 110 Ų | 110 | 110.1 Ų | 110.1 | 51% | 0.514 | 57% | 0.566 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -93 | 117.8 | 170.1 | -71.6 | -179 | -20.1 | 0 | 0 | 109 | L122 V123 | Q113-L122 HydrophobicContact CB-CD1 4.19Å; Q113-L122 HydrophobicContact CB-CD2 4.43Å; Q113-L122 HydrophobicContact CB-CG 4.23Å; Q113-L122 HydrophobicContact CG-CD2 4.23Å; Q113-L122 HydrophobicContact CG-CG 4.45Å; Q113-V123 WeakPolarHBondContact CA-O 3.25Å |
| 114 | L | 62.3 | Low | 62 | Low | 97 Ų | 97 | 111.2 Ų | 111.2 | 51% | 0.508 | 57% | 0.568 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -105.6 | 127.2 | 177 | -61.9 | 177.2 | 0 | 0 | 0 | 109.1 | I112 V123 V125 | I112-L114 HydrophobicContact CG2-CD2 3.67Å; I112-L114 HydrophobicContact CG2-CG 4.04Å; L114-V123 PolarHBondContact N-O 3.27Å; L114-V123 PolarHBondContact O-N 2.88Å; L114-V125 HydrophobicContact CD1-CG2 4.06Å |
| 115 | W | 64.8 | Low | 62.2 | Low | 177 Ų | 177 | 109.6 Ų | 109.6 | 67% | 0.67 | 56% | 0.558 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -80.8 | 118.2 | 171.8 | -175.3 | -84.1 | 0 | 0 | 0 | 109.5 | A117 L122 | W115-A117 PolarHBondContact O-N 2.64Å; W115-L122 HydrophobicContact CE3-CD1 4.07Å |
| 116 | H | 59.8 | Low | 62.3 | Low | 92 Ų | 92 | 106.7 Ų | 106.7 | 43% | 0.426 | 55% | 0.553 | S | S | . | * | | | trans | -82.9 | 103.2 | 174 | -167 | -113.1 | 0 | 0 | 0 | 110 | H118 T119 G120 S121 | H116-H118 PolarHBondContact O-N 3.27Å; H116-H118 VanDerWaalsContact O-N 3.15Å; H116-T119 WeakPolarHBondContact ND1-CG2 3.33Å; H116-T119 PolarHBondContact ND1-N 2.85Å; H116-T119 PolarHBondContact ND1-OG1 2.86Å; H116-T119 PolarHBondContact O-N 2.79Å; H116-G120 WeakPolarHBondContact O-CA 3.43Å; H116-G120 PolarHBondContact O-N 2.95Å; H116-S121 WeakPolarHBondContact CB-O 3.46Å; H116-S121 PolarHBondContact N-O 3.47Å |
| 117 | A | 67.6 | Low | 62.5 | Low | 92 Ų | 92 | 110.1 Ų | 110.1 | 76% | 0.76 | 58% | 0.582 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -57.7 | -32 | -173 | 0 | 0 | 0 | 0 | 0 | 114.2 | W115 | W115-A117 PolarHBondContact O-N 2.64Š|
| 118 | H | 68.2 | Low | 62.9 | Low | 174 Ų | 174 | 110.2 Ų | 110.2 | 81% | 0.806 | 58% | 0.578 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -82.5 | -34.4 | -176.2 | -171.1 | -87.3 | 0 | 0 | 0 | 113.5 | H116 | H116-H118 PolarHBondContact O-N 3.27Å; H116-H118 VanDerWaalsContact O-N 3.15Å |
| 119 | T | 73.7 | Confident | 63.3 | Low | 83 Ų | 83 | 103.7 Ų | 103.7 | 51% | 0.509 | 56% | 0.561 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -104.4 | -10.4 | -179.3 | 64.2 | 0 | 0 | 0 | 0 | 113.3 | H116 S121 | H116-T119 WeakPolarHBondContact ND1-CG2 3.33Å; H116-T119 PolarHBondContact ND1-N 2.85Å; H116-T119 PolarHBondContact ND1-OG1 2.86Å; H116-T119 PolarHBondContact O-N 2.79Å; T119-S121 WeakPolarHBondContact CB-OG 3.41Å; T119-S121 PolarHBondContact O-N 3.2Å; T119-S121 WeakPolarHBondContact OG1-CB 3.37Å; T119-S121 PolarHBondContact OG1-N 3.41Å; T119-S121 PolarHBondContact OG1-OG 2.96Å |
| 120 | G | 70.9 | Confident | 64 | Low | 37 Ų | 37 | 103.7 Ų | 103.7 | 38% | 0.381 | 56% | 0.558 | S | S | . | * | | | trans | 67 | 11.6 | -172.7 | 0 | 0 | 0 | 0 | 0 | 113.8 | H116 | H116-G120 WeakPolarHBondContact O-CA 3.43Å; H116-G120 PolarHBondContact O-N 2.95Å |
| 121 | S | 70.4 | Confident | 64.3 | Low | 55 Ų | 55 | 98.6 Ų | 98.6 | 39% | 0.385 | 54% | 0.542 | S | S | . | . | | | trans | -82.8 | 137.3 | -177.1 | -47.6 | 0 | 0 | 0 | 0 | 110.7 | H116 T119 | H116-S121 WeakPolarHBondContact CB-O 3.46Å; H116-S121 PolarHBondContact N-O 3.47Å; T119-S121 WeakPolarHBondContact CB-OG 3.41Å; T119-S121 PolarHBondContact O-N 3.2Å; T119-S121 WeakPolarHBondContact OG1-CB 3.37Å; T119-S121 PolarHBondContact OG1-N 3.41Å; T119-S121 PolarHBondContact OG1-OG 2.96Å |
| 122 | L | 64.2 | Low | 64.7 | Low | 98 Ų | 98 | 103.6 Ų | 103.6 | 51% | 0.513 | 56% | 0.564 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -86.5 | 113.4 | 169.6 | -162 | 78.8 | 0 | 0 | 0 | 108.3 | Q113 W115 | Q113-L122 HydrophobicContact CB-CD1 4.19Å; Q113-L122 HydrophobicContact CB-CD2 4.43Å; Q113-L122 HydrophobicContact CB-CG 4.23Å; Q113-L122 HydrophobicContact CG-CD2 4.23Å; Q113-L122 HydrophobicContact CG-CG 4.45Å; W115-L122 HydrophobicContact CE3-CD1 4.07Å |
| 123 | V | 64.6 | Low | 64.8 | Low | 70 Ų | 70 | 104.2 Ų | 104.2 | 42% | 0.424 | 57% | 0.569 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -100.9 | 122.8 | 178.7 | -177.3 | 0 | 0 | 0 | 0 | 108.3 | Q113 L114 V125 | Q113-V123 WeakPolarHBondContact CA-O 3.25Å; L114-V123 PolarHBondContact N-O 3.27Å; L114-V123 PolarHBondContact O-N 2.88Å; V123-V125 HydrophobicContact CG1-CG2 4.28Å |
| 124 | H | 63 | Low | 64.6 | Low | 91 Ų | 91 | 103.8 Ų | 103.8 | 42% | 0.421 | 57% | 0.573 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -91 | 121.2 | 172.4 | -172.2 | -122.6 | 0 | 0 | 0 | 109.1 | | |
| 125 | V | 59.8 | Low | 64.8 | Low | 67 Ų | 67 | 104.3 Ų | 104.3 | 41% | 0.406 | 58% | 0.578 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -107.2 | 111.1 | 174.4 | -175.7 | 0 | 0 | 0 | 0 | 107.3 | G111 I112 L114 V123 | G111-V125 CarbonylContact C-O 3.57Å; G111-V125 VanDerWaalsContact CA-O 3.25Å; G111-V125 WeakPolarHBondContact CA-O 3.42Å; I112-V125 PolarHBondContact N-O 2.99Å; I112-V125 PolarHBondContact O-N 2.88Å; L114-V125 HydrophobicContact CD1-CG2 4.06Å; V123-V125 HydrophobicContact CG1-CG2 4.28Å |
| 126 | E | 59.2 | Low | 64.8 | Low | 147 Ų | 147 | 98.3 Ų | 98.3 | 69% | 0.687 | 57% | 0.57 | S | S | * | * | | | trans | -72.2 | 145.8 | 168.3 | -66.9 | -172 | 168.4 | 0 | 0 | 109.3 | | |
| 127 | P | 56.9 | Low | 65.3 | Low | 173 Ų | 173 | 98.8 Ų | 98.8 | 100% | 1.123 | 58% | 0.583 | S | S | * | * | | | trans | -62.8 | 0 | 177.8 | 27 | -33.8 | 0 | 0 | 0 | 113.5 | | |