| 1 | M | 46.6 | Very low | 54.4 | Low | 247 Ų | 247 | 157.5 Ų | 157.5 | 100% | 1.217 | 85% | 0.847 | S | S | * | * | | | | 0 | 95.3 | 0 | -163 | 177.3 | -81.1 | 0 | 0 | 105.3 | | |
| 2 | E | 56.7 | Low | 54.5 | Low | 200 Ų | 200 | 160 Ų | 160 | 94% | 0.935 | 84% | 0.837 | S | S | * | * | | | trans | -85.9 | 119.7 | 179.4 | -70.5 | 176.2 | 171.6 | 0 | 0 | 107.6 | | |
| 3 | G | 49.9 | Very low | 54.2 | Low | 69 Ų | 69 | 158.1 Ų | 158.1 | 71% | 0.711 | 82% | 0.824 | S | S | * | * | | | trans | -82.2 | 136.8 | -179.4 | 0 | 0 | 0 | 0 | 0 | 110.8 | I5 | G3-I5 PolarHBondContact O-N 3.25Š|
| 4 | L | 63.9 | Low | 54.3 | Low | 168 Ų | 168 | 149.9 Ų | 149.9 | 88% | 0.88 | 80% | 0.798 | S | S | * | * | | | trans | -69.6 | 114.3 | 171.8 | -70.2 | 164.9 | 0 | 0 | 0 | 108.7 | I6 | L4-I6 PolarHBondContact O-N 3.39Š|
| 5 | I | 62.8 | Low | 54.2 | Low | 160 Ų | 160 | 148 Ų | 148 | 82% | 0.821 | 78% | 0.782 | S | S | * | * | | | trans | -80 | 106.6 | 169.7 | -58.7 | 175.5 | 0 | 0 | 0 | 106.5 | G3 E7 | G3-I5 PolarHBondContact O-N 3.25Å; I5-E7 PolarHBondContact O-N 3.34Å |
| 6 | I | 57.5 | Low | 53.9 | Low | 143 Ų | 143 | 146.1 Ų | 146.1 | 73% | 0.733 | 77% | 0.772 | S | S | * | * | | | trans | -87.5 | 100.3 | 171.6 | -56 | 176.1 | 0 | 0 | 0 | 106.4 | L4 Q8 | L4-I6 PolarHBondContact O-N 3.39Å; I6-Q8 PolarHBondContact O-N 3.08Å; I6-Q8 VanDerWaalsContact O-N 3.15Å |
| 7 | E | 54.7 | Low | 53.7 | Low | 169 Ų | 169 | 144.8 Ų | 144.8 | 79% | 0.79 | 76% | 0.761 | S | S | * | * | | | trans | -62 | 113.1 | 166.7 | -86.6 | -177.9 | 158.5 | 0 | 0 | 108.6 | I5 S9 | I5-E7 PolarHBondContact O-N 3.34Å; E7-S9 PolarHBondContact O-N 3.15Å; E7-S9 VanDerWaalsContact O-N 3.08Å |
| 8 | Q | 51.6 | Low | 53.7 | Low | 183 Ų | 183 | 142.8 Ų | 142.8 | 86% | 0.855 | 75% | 0.75 | S | S | * | * | | | trans | -76.1 | 91.8 | 170.4 | -67 | -175.3 | -6.6 | 0 | 0 | 107.7 | I6 S10 | I6-Q8 PolarHBondContact O-N 3.08Å; I6-Q8 VanDerWaalsContact O-N 3.15Å; Q8-S10 PolarHBondContact O-N 2.96Å |
| 9 | S | 47.3 | Very low | 53.7 | Low | 113 Ų | 113 | 141.5 Ų | 141.5 | 79% | 0.79 | 74% | 0.743 | S | S | * | * | | | trans | -63.7 | 98.7 | 168.3 | 10.7 | 0 | 0 | 0 | 0 | 108.7 | E7 E11 | E7-S9 PolarHBondContact O-N 3.15Å; E7-S9 VanDerWaalsContact O-N 3.08Å; S9-E11 PolarHBondContact O-N 2.93Å |
| 10 | S | 53.3 | Low | 53.6 | Low | 117 Ų | 117 | 140.2 Ų | 140.2 | 82% | 0.818 | 73% | 0.733 | S | S | * | * | | | trans | -76.5 | 68.5 | 174.7 | 163.6 | 0 | 0 | 0 | 0 | 110 | Q8 | Q8-S10 PolarHBondContact O-N 2.96Š|
| 11 | E | 53.6 | Low | 53.6 | Low | 164 Ų | 164 | 140.6 Ų | 140.6 | 77% | 0.766 | 73% | 0.731 | S | S | * | * | | | trans | -118.7 | 57.1 | 166.8 | -147.9 | 169.7 | -152.2 | 0 | 0 | 109.9 | S9 M13 | S9-E11 PolarHBondContact O-N 2.93Å; E11-M13 HydrophobicContact CG-CG 4.19Å; E11-M13 PolarHBondContact O-N 3.01Å |
| 12 | Y | 55.7 | Low | 53.9 | Low | 187 Ų | 187 | 132.8 Ų | 132.8 | 73% | 0.733 | 70% | 0.697 | S | S | * | * | | | trans | -81.5 | 65.9 | 175.5 | -131.9 | -94.3 | 0 | 0 | 0 | 109.8 | E15 | Y12-E15 HydrophobicContact CD1-CG 4.48Å; Y12-E15 HydrophobicContact CE1-CG 4.16Å; Y12-E15 WeakPolarHBondContact CE1-OE1 3.47Å |
| 13 | M | 51.1 | Low | 53.7 | Low | 135 Ų | 135 | 128.5 Ų | 128.5 | 67% | 0.665 | 68% | 0.677 | S | S | * | * | | | trans | -94.4 | 6 | -178.6 | -75.5 | -82.3 | -119.6 | 0 | 0 | 113.6 | E11 | E11-M13 HydrophobicContact CG-CG 4.19Å; E11-M13 PolarHBondContact O-N 3.01Å |
| 14 | G | 54.9 | Low | 53.6 | Low | 44 Ų | 44 | 131.4 Ų | 131.4 | 45% | 0.454 | 67% | 0.672 | S | S | . | * | S | Bend | trans | -79.7 | -42.3 | -174 | 0 | 0 | 0 | 0 | 0 | 114.9 | | |
| 15 | E | 53.6 | Low | 53.1 | Low | 121 Ų | 121 | 126.3 Ų | 126.3 | 57% | 0.565 | 66% | 0.66 | S | S | * | * | H | α-helix | trans | -76.7 | -32.9 | -165.9 | -65 | -175.8 | 172 | 0 | 0 | 113.5 | Y12 Q17 L19 | Y12-E15 HydrophobicContact CD1-CG 4.48Å; Y12-E15 HydrophobicContact CE1-CG 4.16Å; Y12-E15 WeakPolarHBondContact CE1-OE1 3.47Å; E15-Q17 PolarHBondContact O-N 3.39Å; E15-L19 PolarHBondContact O-N 3.25Å |
| 16 | N | 49.1 | Very low | 52.6 | Low | 117 Ų | 117 | 125.3 Ų | 125.3 | 63% | 0.626 | 65% | 0.651 | S | S | * | * | H | α-helix | trans | -72.7 | -25.4 | -178.7 | -81 | -25.2 | 0 | 0 | 0 | 113.5 | Q20 | N16-Q20 WeakPolarHBondContact O-CG 3.43Å; N16-Q20 PolarHBondContact O-N 3.49Å |
| 17 | Q | 51.1 | Low | 52.2 | Low | 124 Ų | 124 | 126.7 Ų | 126.7 | 58% | 0.579 | 65% | 0.648 | S | S | * | * | H | α-helix | trans | -73.5 | -40.2 | 177.9 | -69.2 | -175.7 | 1 | 0 | 0 | 111.6 | E15 L19 Q20 E21 | E15-Q17 PolarHBondContact O-N 3.39Å; Q17-L19 VanDerWaalsContact C-N 3.31Å; Q17-L19 PolarHBondContact O-N 3.35Å; Q17-Q20 PolarHBondContact O-N 3.45Å; Q17-Q20 VanDerWaalsContact O-N 3.11Å; Q17-E21 PolarHBondContact O-N 3.21Å; Q17-E21 VanDerWaalsContact O-N 3.07Å |
| 18 | I | 53.9 | Low | 52.2 | Low | 109 Ų | 109 | 127.9 Ų | 127.9 | 56% | 0.559 | 65% | 0.65 | S | S | * | * | H | α-helix | trans | -62.3 | -41.3 | 179.3 | -61.4 | 172.7 | 0 | 0 | 0 | 110.5 | Q20 E21 V22 | I18-Q20 VanDerWaalsContact C-N 3.28Å; I18-Q20 PolarHBondContact O-N 3.45Å; I18-E21 PolarHBondContact O-N 3.41Å; I18-V22 PolarHBondContact O-N 3.38Å; I18-V22 WeakPolarHBondContact O-CG2 3.4Å |
| 19 | L | 52.1 | Low | 52.3 | Low | 119 Ų | 119 | 124 Ų | 124 | 62% | 0.623 | 64% | 0.635 | S | S | * | * | H | α-helix | trans | -64 | -33.7 | 177.5 | -69.6 | 176.8 | 0 | 0 | 0 | 112.4 | E15 Q17 Q23 | E15-L19 PolarHBondContact O-N 3.25Å; Q17-L19 VanDerWaalsContact C-N 3.31Å; Q17-L19 PolarHBondContact O-N 3.35Å; L19-Q23 WeakPolarHBondContact O-CB 3.41Å; L19-Q23 PolarHBondContact O-N 3.13Å |
| 20 | Q | 53.2 | Low | 52.7 | Low | 114 Ų | 114 | 123.8 Ų | 123.8 | 53% | 0.533 | 63% | 0.625 | S | S | . | * | H | α-helix | trans | -72.6 | -42.2 | 177.7 | -70.4 | 179.4 | 17.6 | 0 | 0 | 112.2 | N16 Q17 I18 V22 Q23 H24 | N16-Q20 WeakPolarHBondContact O-CG 3.43Å; N16-Q20 PolarHBondContact O-N 3.49Å; Q17-Q20 PolarHBondContact O-N 3.45Å; Q17-Q20 VanDerWaalsContact O-N 3.11Å; I18-Q20 VanDerWaalsContact C-N 3.28Å; I18-Q20 PolarHBondContact O-N 3.45Å; Q20-V22 PolarHBondContact O-N 3.11Å; Q20-Q23 PolarHBondContact O-N 2.99Å; Q20-Q23 VanDerWaalsContact O-N 3.14Å; Q20-H24 PolarHBondContact O-CD2 3.46Å; Q20-H24 PolarHBondContact O-N 3.14Å |
| 21 | E | 52.9 | Low | 52.9 | Low | 149 Ų | 149 | 124.4 Ų | 124.4 | 70% | 0.696 | 61% | 0.614 | S | S | * | * | H | α-helix | trans | -62.8 | -43 | 179.3 | -73.9 | -172.2 | 171.6 | 0 | 0 | 112.2 | Q17 I18 Q23 H24 G25 | Q17-E21 PolarHBondContact O-N 3.21Å; Q17-E21 VanDerWaalsContact O-N 3.07Å; I18-E21 PolarHBondContact O-N 3.41Å; E21-Q23 PolarHBondContact O-N 3.05Å; E21-H24 PolarHBondContact O-N 3.07Å; E21-G25 PolarHBondContact O-N 3.33Å |
| 22 | V | 53 | Low | 53.1 | Low | 84 Ų | 84 | 119.2 Ų | 119.2 | 51% | 0.509 | 59% | 0.594 | S | S | . | * | H | α-helix | trans | -64.1 | -34.2 | 176.2 | 178.7 | 0 | 0 | 0 | 0 | 110.8 | I18 Q20 | I18-V22 PolarHBondContact O-N 3.38Å; I18-V22 WeakPolarHBondContact O-CG2 3.4Å; Q20-V22 PolarHBondContact O-N 3.11Å |
| 23 | Q | 51.7 | Low | 53 | Low | 109 Ų | 109 | 115.1 Ų | 115.1 | 51% | 0.509 | 58% | 0.581 | S | S | . | * | H | α-helix | trans | -76.3 | -28.6 | -179.8 | -142.8 | 176.1 | 22.3 | 0 | 0 | 113.4 | L19 Q20 E21 R27 | L19-Q23 WeakPolarHBondContact O-CB 3.41Å; L19-Q23 PolarHBondContact O-N 3.13Å; Q20-Q23 PolarHBondContact O-N 2.99Å; Q20-Q23 VanDerWaalsContact O-N 3.14Å; E21-Q23 PolarHBondContact O-N 3.05Å; Q23-R27 WeakPolarHBondContact O-CD 3.09Å; Q23-R27 WeakPolarHBondContact O-CG 2.95Å |
| 24 | H | 49.6 | Very low | 53.3 | Low | 131 Ų | 131 | 116.2 Ų | 116.2 | 61% | 0.606 | 58% | 0.582 | S | S | * | * | H | α-helix | trans | -90 | -33.8 | -179.6 | -72 | -62.9 | 0 | 0 | 0 | 113.8 | Q20 E21 | Q20-H24 PolarHBondContact O-CD2 3.46Å; Q20-H24 PolarHBondContact O-N 3.14Å; E21-H24 PolarHBondContact O-N 3.07Å |
| 25 | G | 52.3 | Low | 53.6 | Low | 60 Ų | 60 | 117.6 Ų | 117.6 | 62% | 0.619 | 58% | 0.579 | S | S | * | * | H | α-helix | trans | -70.2 | -36.5 | -176.8 | 0 | 0 | 0 | 0 | 0 | 114.2 | E21 | E21-G25 PolarHBondContact O-N 3.33Å |
| 26 | Q | 52.9 | Low | 54.5 | Low | 139 Ų | 139 | 121.4 Ų | 121.4 | 65% | 0.65 | 60% | 0.597 | S | S | * | * | S | Bend | trans | -97.2 | -14.2 | -172.1 | -65.1 | -174.2 | -15.7 | 0 | 0 | 114.5 | K28 D29 | Q26-K28 VanDerWaalsContact C-N 3.32Å; Q26-K28 PolarHBondContact O-N 3.26Å; Q26-D29 PolarHBondContact O-N 3.1Å |
| 27 | R | 48.8 | Very low | 55.5 | Low | 173 Ų | 173 | 122.4 Ų | 122.4 | 65% | 0.653 | 60% | 0.603 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -69.3 | -24.8 | -176.1 | -82.2 | 176.7 | 99.2 | 150.2 | 6.7 | 114.3 | Q23 D29 | Q23-R27 WeakPolarHBondContact O-CD 3.09Å; Q23-R27 WeakPolarHBondContact O-CG 2.95Å; R27-D29 PolarHBondContact O-N 3.09Å |
| 28 | K | 54.5 | Low | 56 | Low | 193 Ų | 193 | 118.9 Ų | 118.9 | 84% | 0.839 | 60% | 0.599 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -70.1 | -23.3 | -179.8 | -71.1 | -171.7 | 178.5 | -179.6 | 0 | 113 | Q26 | Q26-K28 VanDerWaalsContact C-N 3.32Å; Q26-K28 PolarHBondContact O-N 3.26Å |
| 29 | D | 53.1 | Low | 56.2 | Low | 102 Ų | 102 | 119.2 Ų | 119.2 | 55% | 0.545 | 60% | 0.601 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -106 | -9.3 | -168.5 | -90.2 | 25.6 | 0 | 0 | 0 | 114.5 | Q26 R27 E31 K45 | Q26-D29 PolarHBondContact O-N 3.1Å; R27-D29 PolarHBondContact O-N 3.09Å; D29-E31 PolarHBondContact O-N 3.23Å; D29-K45 VanDerWaalsContact CG-NZ 3.34Å; D29-K45 IonicContact OD2-NZ 2.78Å; D29-K45 PolarHBondContact OD2-NZ 2.75Å |
| 30 | L | 56 | Low | 56.3 | Low | 109 Ų | 109 | 117.6 Ų | 117.6 | 57% | 0.571 | 60% | 0.597 | S | S | * | * | | | trans | -89.7 | 80.2 | 173.1 | -126.2 | 86.7 | 0 | 0 | 0 | 108.6 | V32 | L30-V32 PolarHBondContact O-N 2.89Å; L30-V32 HydrophobicContact CB-CG2 3.94Å; L30-V32 WeakPolarHBondContact O-CG2 3.5Å; L30-V32 HydrophobicContact CD2-CG2 3.77Å; L30-V32 HydrophobicContact CG-CG2 4.1Å; L30-V32 VanDerWaalsContact C-N 3.27Å |
| 31 | E | 56.9 | Low | 56.3 | Low | 129 Ų | 129 | 121.4 Ų | 121.4 | 60% | 0.603 | 61% | 0.606 | S | S | * | * | | | trans | -65.5 | 97.3 | 160.1 | -166.2 | -177.9 | 176.6 | 0 | 0 | 106.9 | D29 H33 S43 | D29-E31 PolarHBondContact O-N 3.23Å; E31-H33 VanDerWaalsContact CD-CE1 3.44Å; E31-H33 WeakPolarHBondContact CG-NE2 3.21Å; E31-H33 PolarHBondContact O-N 2.91Å; E31-H33 IonicContact OE1-CD2 3.8Å; E31-H33 IonicContact OE1-CE1 3.47Å; E31-H33 PolarHBondContact OE1-CE1 3.23Å; E31-H33 IonicContact OE1-NE2 2.75Å; E31-H33 PolarHBondContact OE1-NE2 3.27Å; E31-H33 IonicContact OE2-CE1 3.79Å; E31-H33 IonicContact OE2-NE2 3.85Å; E31-S43 WeakPolarHBondContact O-CB 3.34Å |
| 32 | V | 58.8 | Low | 56.6 | Low | 55 Ų | 55 | 118.6 Ų | 118.6 | 33% | 0.333 | 60% | 0.601 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -94.1 | 99.5 | -178.5 | -148.6 | 0 | 0 | 0 | 0 | 108.3 | L30 K34 T40 R41 | L30-V32 PolarHBondContact O-N 2.89Å; L30-V32 HydrophobicContact CB-CG2 3.94Å; L30-V32 WeakPolarHBondContact O-CG2 3.5Å; L30-V32 HydrophobicContact CD2-CG2 3.77Å; L30-V32 HydrophobicContact CG-CG2 4.1Å; L30-V32 VanDerWaalsContact C-N 3.27Å; V32-K34 PolarHBondContact O-N 3.48Å; V32-T40 HydrophobicContact CB-CG2 3.71Å; V32-T40 HydrophobicContact CG1-CG2 3.19Å; V32-R41 WeakPolarHBondContact CG1-O 3.26Å |
| 33 | H | 54.6 | Low | 56.8 | Low | 101 Ų | 101 | 117.2 Ų | 117.2 | 47% | 0.468 | 60% | 0.595 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -71.8 | 121.8 | 172.3 | -58.7 | 111.1 | 0 | 0 | 0 | 109.1 | E31 R41 | E31-H33 VanDerWaalsContact CD-CE1 3.44Å; E31-H33 WeakPolarHBondContact CG-NE2 3.21Å; E31-H33 PolarHBondContact O-N 2.91Å; E31-H33 IonicContact OE1-CD2 3.8Å; E31-H33 IonicContact OE1-CE1 3.47Å; E31-H33 PolarHBondContact OE1-CE1 3.23Å; E31-H33 IonicContact OE1-NE2 2.75Å; E31-H33 PolarHBondContact OE1-NE2 3.27Å; E31-H33 IonicContact OE2-CE1 3.79Å; E31-H33 IonicContact OE2-NE2 3.85Å; H33-R41 PolarHBondContact O-N 3Å |
| 34 | K | 55.7 | Low | 57.2 | Low | 158 Ų | 158 | 121.1 Ų | 121.1 | 69% | 0.687 | 61% | 0.61 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -77.5 | 127.9 | 169.8 | -67.5 | -177.5 | -179.5 | -177.8 | 0 | 108 | V32 T40 | V32-K34 PolarHBondContact O-N 3.48Å; K34-T40 HydrophobicContact CG-CG2 4.02Å |
| 35 | N | 60.9 | Low | 57.6 | Low | 73 Ų | 73 | 119.8 Ų | 119.8 | 39% | 0.39 | 60% | 0.603 | S | S | . | * | P | Polyproline II helix | trans | -75 | 173.3 | 168.6 | 67.5 | 19.6 | 0 | 0 | 0 | 110.5 | N37 G38 L39 | N35-N37 PolarHBondContact O-N 3.35Å; N35-N37 PolarHBondContact OD1-N 3.39Å; N35-N37 VanDerWaalsContact OD1-N 3.14Å; N35-G38 PolarHBondContact OD1-N 3.39Å; N35-G38 PolarHBondContact O-N 3.43Å; N35-L39 PolarHBondContact N-O 3.46Å; N35-L39 VanDerWaalsContact N-O 3.1Å; N35-L39 PolarHBondContact OD1-N 3.14Å; N35-L39 VanDerWaalsContact OD1-N 3.09Å; N35-L39 PolarHBondContact OD1-O 2.92Å |
| 36 | Q | 73.4 | Confident | 57.6 | Low | 202 Ų | 202 | 125.6 Ų | 125.6 | 94% | 0.944 | 61% | 0.614 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -58.8 | -17.5 | -178.1 | -67.2 | 178.2 | -17.3 | 0 | 0 | 114 | G38 | Q36-G38 VanDerWaalsContact C-N 3.34Š|
| 37 | N | 70.5 | Confident | 57.9 | Low | 138 Ų | 138 | 128.2 Ų | 128.2 | 74% | 0.738 | 62% | 0.619 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -94.1 | 9.6 | 177.3 | -61.2 | -10.4 | 0 | 0 | 0 | 112.4 | N35 L39 | N35-N37 PolarHBondContact O-N 3.35Å; N35-N37 PolarHBondContact OD1-N 3.39Å; N35-N37 VanDerWaalsContact OD1-N 3.14Å; N37-L39 PolarHBondContact O-N 3.34Å |
| 38 | G | 62 | Low | 58.2 | Low | 49 Ų | 49 | 124.2 Ų | 124.2 | 51% | 0.505 | 62% | 0.617 | S | S | . | * | S | Bend | trans | 73.6 | 4.6 | 179.1 | 0 | 0 | 0 | 0 | 0 | 114.8 | N35 Q36 | N35-G38 PolarHBondContact OD1-N 3.39Å; N35-G38 PolarHBondContact O-N 3.43Å; Q36-G38 VanDerWaalsContact C-N 3.34Å |
| 39 | L | 56.7 | Low | 58.3 | Low | 116 Ų | 116 | 122.5 Ų | 122.5 | 61% | 0.607 | 62% | 0.618 | S | S | * | * | | | trans | -86.3 | 127.1 | 178.5 | -62 | 173.6 | 0 | 0 | 0 | 109.8 | N35 N37 R41 | N35-L39 PolarHBondContact N-O 3.46Å; N35-L39 VanDerWaalsContact N-O 3.1Å; N35-L39 PolarHBondContact OD1-N 3.14Å; N35-L39 VanDerWaalsContact OD1-N 3.09Å; N35-L39 PolarHBondContact OD1-O 2.92Å; N37-L39 PolarHBondContact O-N 3.34Å; L39-R41 PolarHBondContact O-N 2.93Å |
| 40 | T | 55 | Low | 58.4 | Low | 86 Ų | 86 | 130 Ų | 130 | 53% | 0.528 | 65% | 0.646 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -72.6 | 119.4 | 176.4 | 16.9 | 0 | 0 | 0 | 0 | 109.9 | V32 K34 | V32-T40 HydrophobicContact CB-CG2 3.71Å; V32-T40 HydrophobicContact CG1-CG2 3.19Å; K34-T40 HydrophobicContact CG-CG2 4.02Å |
| 41 | R | 52.3 | Low | 58.5 | Low | 193 Ų | 193 | 131.1 Ų | 131.1 | 73% | 0.728 | 65% | 0.649 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -105.7 | 129.1 | 171.5 | -140.7 | 174.7 | -176.2 | -173.3 | 0.2 | 108.6 | V32 H33 L39 S43 | V32-R41 WeakPolarHBondContact CG1-O 3.26Å; H33-R41 PolarHBondContact O-N 3Å; L39-R41 PolarHBondContact O-N 2.93Å; R41-S43 PolarHBondContact O-N 2.93Å |
| 42 | P | 59.5 | Low | 58.6 | Low | 91 Ų | 91 | 131.2 Ų | 131.2 | 59% | 0.591 | 65% | 0.652 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -60.2 | 126.8 | 174.3 | 17.3 | -23.5 | 0 | 0 | 0 | 109.1 | K44 | P42-K44 PolarHBondContact O-N 2.78Å |
| 43 | S | 56.9 | Low | 58.6 | Low | 55 Ų | 55 | 135.4 Ų | 135.4 | 39% | 0.385 | 67% | 0.669 | S | S | . | * | | | trans | -56.3 | 119.6 | 168.4 | 162.7 | 0 | 0 | 0 | 0 | 107.7 | E31 R41 K45 | E31-S43 WeakPolarHBondContact O-CB 3.34Å; R41-S43 PolarHBondContact O-N 2.93Å; S43-K45 PolarHBondContact O-N 3.19Å; S43-K45 VanDerWaalsContact C-N 3.27Å |
| 44 | K | 61.5 | Low | 58.8 | Low | 191 Ų | 191 | 137.5 Ų | 137.5 | 83% | 0.83 | 68% | 0.681 | S | S | * | * | | | trans | -69.2 | 94.2 | 169.5 | -71.1 | -174.3 | 177.9 | -176.3 | 0 | 105.8 | P42 E46 | P42-K44 PolarHBondContact O-N 2.78Å; K44-E46 VanDerWaalsContact C-N 3.3Å; K44-E46 PolarHBondContact O-N 3.26Å |
| 45 | K | 56.6 | Low | 59 | Low | 103 Ų | 103 | 136.2 Ų | 136.2 | 45% | 0.448 | 68% | 0.681 | S | S | . | * | | | trans | -59.6 | 103.7 | 159.7 | -80 | -173.7 | 177.6 | -174.9 | 0 | 105.5 | D29 S43 Y47 | D29-K45 VanDerWaalsContact CG-NZ 3.34Å; D29-K45 IonicContact OD2-NZ 2.78Å; D29-K45 PolarHBondContact OD2-NZ 2.75Å; S43-K45 PolarHBondContact O-N 3.19Å; S43-K45 VanDerWaalsContact C-N 3.27Å; K45-Y47 VanDerWaalsContact C-N 3.29Å; K45-Y47 HydrophobicContact CB-CE2 4.38Å; K45-Y47 VanDerWaalsContact O-CD2 3.26Å; K45-Y47 WeakPolarHBondContact O-CD2 3.49Å; K45-Y47 PolarHBondContact O-N 3.47Å |
| 46 | E | 54.3 | Low | 58.9 | Low | 181 Ų | 181 | 140.4 Ų | 140.4 | 85% | 0.846 | 70% | 0.7 | S | S | * | * | | | trans | -63.6 | 100.1 | 168.1 | -70.7 | -177.9 | -179.3 | 0 | 0 | 106 | K44 S48 | K44-E46 VanDerWaalsContact C-N 3.3Å; K44-E46 PolarHBondContact O-N 3.26Å; E46-S48 PolarHBondContact O-N 2.93Å |
| 47 | Y | 58.8 | Low | 57.8 | Low | 195 Ų | 195 | 136 Ų | 136 | 77% | 0.765 | 68% | 0.683 | S | S | * | * | | | trans | -65.1 | 89.5 | 164.9 | -65.8 | -87.7 | 0 | 0 | 0 | 106 | K45 N49 | K45-Y47 VanDerWaalsContact C-N 3.29Å; K45-Y47 HydrophobicContact CB-CE2 4.38Å; K45-Y47 VanDerWaalsContact O-CD2 3.26Å; K45-Y47 WeakPolarHBondContact O-CD2 3.49Å; K45-Y47 PolarHBondContact O-N 3.47Å; Y47-N49 VanDerWaalsContact C-N 3.28Å; Y47-N49 PolarHBondContact O-N 2.91Å |
| 48 | S | 54.6 | Low | 56.8 | Low | 88 Ų | 88 | 135.8 Ų | 135.8 | 62% | 0.615 | 68% | 0.679 | S | S | * | * | | | trans | -65.7 | 94.1 | 169.2 | 171.2 | 0 | 0 | 0 | 0 | 107 | E46 K50 | E46-S48 PolarHBondContact O-N 2.93Å; S48-K50 PolarHBondContact O-N 2.82Å |
| 49 | N | 56.5 | Low | 56.4 | Low | 158 Ų | 158 | 143.1 Ų | 143.1 | 85% | 0.845 | 69% | 0.693 | S | S | * | * | | | trans | -68.8 | 87 | 165.5 | -71.3 | -14.1 | 0 | 0 | 0 | 107.8 | Y47 | Y47-N49 VanDerWaalsContact C-N 3.28Å; Y47-N49 PolarHBondContact O-N 2.91Å |
| 50 | K | 54.5 | Low | 56.4 | Low | 260 Ų | 260 | 145.5 Ų | 145.5 | 100% | 1.13 | 70% | 0.701 | S | S | * | * | | | trans | -107.6 | 0 | 157.4 | -81.2 | -171.7 | 177.5 | -176.4 | 0 | 107.6 | S48 | S48-K50 PolarHBondContact O-N 2.82Š|