| 1 | M | 37.5 | Very low | 51.6 | Low | 242 Ų | 242 | 111.5 Ų | 111.5 | 100% | 1.192 | 63% | 0.632 | S | S | * | * | | | | 0 | 127.7 | 0 | -69.2 | 172.6 | -176.5 | 0 | 0 | 107.2 | T3 | M1-T3 PolarHBondContact O-N 3.34Š|
| 2 | A | 40.4 | Very low | 51.8 | Low | 103 Ų | 103 | 114.8 Ų | 114.8 | 85% | 0.851 | 65% | 0.646 | S | S | * | * | | | trans | -79.6 | 111.1 | 178.9 | 0 | 0 | 0 | 0 | 0 | 108.8 | P4 | A2-P4 WeakPolarHBondContact O-CD 3.06Š|
| 3 | T | 49.4 | Very low | 51.6 | Low | 103 Ų | 103 | 109.2 Ų | 109.2 | 63% | 0.632 | 61% | 0.612 | S | S | * | * | | | trans | -63.2 | 118.8 | 171.6 | -51.9 | 0 | 0 | 0 | 0 | 107.8 | M1 A5 F19 | M1-T3 PolarHBondContact O-N 3.34Å; T3-A5 PolarHBondContact O-N 2.96Å; T3-F19 HydrophobicContact CG2-CB 3.99Å |
| 4 | P | 46 | Very low | 52.5 | Low | 93 Ų | 93 | 104.1 Ų | 104.1 | 60% | 0.604 | 58% | 0.584 | S | S | * | * | | | trans | -62 | 134.7 | 175.5 | 26.1 | -31.9 | 0 | 0 | 0 | 108 | A2 F19 | A2-P4 WeakPolarHBondContact O-CD 3.06Å; P4-F19 WeakPolarHBondContact O-CD2 3.11Å; P4-F19 WeakPolarHBondContact O-CG 3.39Å |
| 5 | A | 54.3 | Low | 53.1 | Low | 57 Ų | 57 | 101.5 Ų | 101.5 | 47% | 0.471 | 56% | 0.562 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -113.7 | 130.9 | 170.8 | 0 | 0 | 0 | 0 | 0 | 107.5 | T3 V7 | T3-A5 PolarHBondContact O-N 2.96Å; A5-V7 PolarHBondContact O-N 3.07Å |
| 6 | A | 58.7 | Low | 53.7 | Low | 40 Ų | 40 | 101.1 Ų | 101.1 | 33% | 0.331 | 55% | 0.553 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -80 | 118.8 | 172.7 | 0 | 0 | 0 | 0 | 0 | 107.6 | C17 F19 | A6-C17 PolarHBondContact N-O 3.38Å; A6-C17 PolarHBondContact O-N 3.17Å; A6-F19 HydrophobicContact CB-CE2 3.91Å |
| 7 | V | 54.2 | Low | 54.4 | Low | 71 Ų | 71 | 95.5 Ų | 95.5 | 43% | 0.43 | 52% | 0.522 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -112.3 | 118.5 | 176.9 | -175.4 | 0 | 0 | 0 | 0 | 107.1 | A5 V14 K16 | A5-V7 PolarHBondContact O-N 3.07Å; V7-V14 HydrophobicContact CG1-CG1 3.85Å; V7-K16 HydrophobicContact CG2-CG 4.35Å |
| 8 | F | 58.8 | Low | 54.6 | Low | 89 Ų | 89 | 93.4 Ų | 93.4 | 39% | 0.39 | 52% | 0.516 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.5 | 145.6 | 171.7 | 53.5 | -89.6 | 0 | 0 | 0 | 110.3 | W15 C17 | F8-W15 HydrophobicContact CD1-CB 4.41Å; F8-W15 HydrophobicContact CD2-CB 3.71Å; F8-W15 HydrophobicContact CD2-CG 4.17Å; F8-W15 HydrophobicContact CE1-CB 3.98Å; F8-W15 HydrophobicContact CE2-CB 3.19Å; F8-W15 AromaticContact CE2-CD1 3.79Å; F8-W15 HydrophobicContact CE2-CD2 4.29Å; F8-W15 AromaticContact CE2-CG 3.46Å; F8-W15 HydrophobicContact CE2-CG 3.46Å; F8-W15 VanDerWaalsContact CE2-CG 3.46Å; F8-W15 HydrophobicContact CG-CB 4.3Å; F8-W15 HydrophobicContact CZ-CB 3.33Å; F8-W15 AromaticContact CZ-CG 3.91Å; F8-W15 HydrophobicContact CZ-CG 3.91Å; F8-W15 PolarHBondContact N-O 2.77Å; F8-W15 PolarHBondContact O-N 3.01Å; F8-C17 WeakPolarHBondContact CE1-SG 2.83Å |
| 9 | H | 49.8 | Very low | 54.9 | Low | 147 Ų | 147 | 94.9 Ų | 94.9 | 68% | 0.681 | 52% | 0.517 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -105.1 | 117.4 | -179.4 | -66.7 | -102.8 | 0 | 0 | 0 | 108.1 | | |
| 10 | L | 52.8 | Low | 54.8 | Low | 99 Ų | 99 | 92.4 Ų | 92.4 | 52% | 0.518 | 51% | 0.513 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -118.7 | 101.1 | 173.1 | -163.4 | 92.5 | 0 | 0 | 0 | 108 | D12 E13 | L10-D12 PolarHBondContact O-N 3.01Å; L10-D12 VanDerWaalsContact O-N 3.15Å; L10-E13 PolarHBondContact N-O 2.71Å; L10-E13 WeakPolarHBondContact O-CA 3.46Å; L10-E13 WeakPolarHBondContact O-CB 3.47Å; L10-E13 PolarHBondContact O-N 2.82Å |
| 11 | Q | 65.2 | Low | 54.5 | Low | 183 Ų | 183 | 93.5 Ų | 93.5 | 86% | 0.855 | 53% | 0.525 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 51.8 | -115.8 | -176.2 | -57.8 | 178.4 | 36.6 | 0 | 0 | 111.9 | E13 | Q11-E13 VanDerWaalsContact C-N 3.32Š|
| 12 | D | 55.1 | Low | 55.2 | Low | 150 Ų | 150 | 85.6 Ų | 85.6 | 80% | 0.802 | 49% | 0.492 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -89.5 | 7.2 | 179.2 | -63.4 | -77.1 | 0 | 0 | 0 | 113.7 | L10 | L10-D12 PolarHBondContact O-N 3.01Å; L10-D12 VanDerWaalsContact O-N 3.15Å |
| 13 | E | 48.5 | Very low | 55.5 | Low | 43 Ų | 43 | 85.2 Ų | 85.2 | 20% | 0.201 | 48% | 0.483 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -119.5 | 118.7 | -172 | -49.8 | -146.5 | 98.9 | 0 | 0 | 110.9 | L10 Q11 R43 | L10-E13 PolarHBondContact N-O 2.71Å; L10-E13 WeakPolarHBondContact O-CA 3.46Å; L10-E13 WeakPolarHBondContact O-CB 3.47Å; L10-E13 PolarHBondContact O-N 2.82Å; Q11-E13 VanDerWaalsContact C-N 3.32Å; E13-R43 IonicContact OE1-CZ 3.04Å; E13-R43 IonicContact OE1-NE 2.69Å; E13-R43 PolarHBondContact OE1-NE 3.4Å; E13-R43 IonicContact OE1-NH2 2.64Å; E13-R43 PolarHBondContact OE1-NH2 2.84Å; E13-R43 IonicContact OE2-CZ 3.35Å; E13-R43 IonicContact OE2-NE 3.4Å; E13-R43 PolarHBondContact OE2-NE 2.69Å; E13-R43 IonicContact OE2-NH2 2.95Å; E13-R43 PolarHBondContact OE2-NH2 3.44Å |
| 14 | V | 64 | Low | 55.2 | Low | 37 Ų | 37 | 85.4 Ų | 85.4 | 22% | 0.224 | 49% | 0.489 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -94.8 | 119.2 | 173.2 | -178.2 | 0 | 0 | 0 | 0 | 108 | V7 K16 R44 | V7-V14 HydrophobicContact CG1-CG1 3.85Å; V14-K16 HydrophobicContact CG1-CG 4.4Å; V14-R44 PolarHBondContact O-N 2.76Å |
| 15 | W | 62.3 | Low | 55.2 | Low | 65 Ų | 65 | 90.1 Ų | 90.1 | 25% | 0.246 | 50% | 0.499 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -102.5 | 120.6 | 175.1 | -68.5 | 81.8 | 0 | 0 | 0 | 108.5 | F8 C41 R43 | F8-W15 HydrophobicContact CD1-CB 4.41Å; F8-W15 HydrophobicContact CD2-CB 3.71Å; F8-W15 HydrophobicContact CD2-CG 4.17Å; F8-W15 HydrophobicContact CE1-CB 3.98Å; F8-W15 HydrophobicContact CE2-CB 3.19Å; F8-W15 AromaticContact CE2-CD1 3.79Å; F8-W15 HydrophobicContact CE2-CD2 4.29Å; F8-W15 AromaticContact CE2-CG 3.46Å; F8-W15 HydrophobicContact CE2-CG 3.46Å; F8-W15 VanDerWaalsContact CE2-CG 3.46Å; F8-W15 HydrophobicContact CG-CB 4.3Å; F8-W15 HydrophobicContact CZ-CB 3.33Å; F8-W15 AromaticContact CZ-CG 3.91Å; F8-W15 HydrophobicContact CZ-CG 3.91Å; F8-W15 PolarHBondContact N-O 2.77Å; F8-W15 PolarHBondContact O-N 3.01Å; W15-C41 HydrophobicContact CE3-CB 4.1Å; W15-C41 HydrophobicContact CZ3-CB 4.49Å; W15-R43 HydrophobicContact CE3-CB 4.18Å; W15-R43 HydrophobicContact CH2-CB 3.9Å; W15-R43 HydrophobicContact CH2-CG 4.06Å; W15-R43 HydrophobicContact CZ2-CB 4.25Å; W15-R43 HydrophobicContact CZ2-CG 3.94Å; W15-R43 HydrophobicContact CZ3-CB 3.85Å; W15-R43 HydrophobicContact CZ3-CG 4.44Å |
| 16 | K | 61.9 | Low | 54.5 | Low | 96 Ų | 96 | 96 Ų | 96 | 42% | 0.417 | 52% | 0.517 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -104.7 | 110.9 | 171.4 | -67.6 | -170.4 | 177.9 | -175.2 | 0 | 107.2 | V7 V14 E42 | V7-K16 HydrophobicContact CG2-CG 4.35Å; V14-K16 HydrophobicContact CG1-CG 4.4Å; K16-E42 PolarHBondContact N-O 2.64Å; K16-E42 PolarHBondContact O-N 2.95Å |
| 17 | C | 65.3 | Low | 53.7 | Low | 5 Ų | 5 | 101.6 Ų | 101.6 | 3% | 0.034 | 54% | 0.542 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -96.8 | 116.9 | 168.2 | -55.7 | 0 | 0 | 0 | 0 | 107.2 | A6 F8 C41 | A6-C17 PolarHBondContact N-O 3.38Å; A6-C17 PolarHBondContact O-N 3.17Å; F8-C17 WeakPolarHBondContact CE1-SG 2.83Å; C17-C41 HydrophobicContact CB-CB 4.25Å; C17-C41 WeakPolarHBondContact CB-SG 3.42Å; C17-C41 WeakPolarHBondContact SG-CB 3.4Å; C17-C41 CovalentContact SG-SG 2.06Å; C17-C41 PolarHBondContact SG-SG 3.38Å |
| 18 | S | 59 | Low | 53.6 | Low | 58 Ų | 58 | 105.4 Ų | 105.4 | 41% | 0.406 | 56% | 0.559 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -80.9 | 132.1 | 176.3 | -64.8 | 0 | 0 | 0 | 0 | 108.6 | G20 P40 | S18-G20 PolarHBondContact O-N 3.34Å; S18-P40 PolarHBondContact N-O 3.44Å |
| 19 | F | 60.3 | Low | 53.5 | Low | 123 Ų | 123 | 109.7 Ų | 109.7 | 54% | 0.539 | 58% | 0.58 | S | S | . | * | | | trans | -70.7 | 81 | 165 | -76.1 | -106.8 | 0 | 0 | 0 | 107.7 | T3 P4 A6 | T3-F19 HydrophobicContact CG2-CB 3.99Å; P4-F19 WeakPolarHBondContact O-CD2 3.11Å; P4-F19 WeakPolarHBondContact O-CG 3.39Å; A6-F19 HydrophobicContact CB-CE2 3.91Å |
| 20 | G | 52.5 | Low | 54 | Low | 43 Ų | 43 | 111 Ų | 111 | 44% | 0.443 | 59% | 0.586 | S | S | . | * | P | Polyproline II helix | trans | -64.9 | 142.4 | 164.3 | 0 | 0 | 0 | 0 | 0 | 108.7 | S18 | S18-G20 PolarHBondContact O-N 3.34Š|
| 21 | P | 49.3 | Very low | 53.4 | Low | 116 Ų | 116 | 115.1 Ų | 115.1 | 75% | 0.753 | 60% | 0.603 | S | S | * | * | P | Polyproline II helix | trans | -55.4 | 144.6 | 166 | 25.5 | -32.2 | 0 | 0 | 0 | 108.6 | S23 | P21-S23 PolarHBondContact O-N 2.98Å; P21-S23 VanDerWaalsContact O-N 3.09Å |
| 22 | P | 52.1 | Low | 52.3 | Low | 77 Ų | 77 | 114.8 Ų | 114.8 | 50% | 0.5 | 60% | 0.601 | S | S | . | * | P | Polyproline II helix | trans | -51.4 | 123.7 | 178 | 21.3 | -32.4 | 0 | 0 | 0 | 109 | S24 | P22-S24 PolarHBondContact O-N 3.2Š|
| 23 | S | 46.6 | Very low | 51.8 | Low | 95 Ų | 95 | 117.6 Ų | 117.6 | 66% | 0.664 | 61% | 0.606 | S | S | * | * | | | trans | -66.8 | 105.5 | 177.2 | -170.7 | 0 | 0 | 0 | 0 | 107.6 | P21 K25 | P21-S23 PolarHBondContact O-N 2.98Å; P21-S23 VanDerWaalsContact O-N 3.09Å; S23-K25 PolarHBondContact O-N 3.15Å |
| 24 | S | 42.8 | Very low | 51.8 | Low | 107 Ų | 107 | 120.8 Ų | 120.8 | 75% | 0.748 | 63% | 0.629 | S | S | * | * | | | trans | -75 | 77.5 | 175 | -67.2 | 0 | 0 | 0 | 0 | 108.8 | P22 Q26 | P22-S24 PolarHBondContact O-N 3.2Å; S24-Q26 VanDerWaalsContact C-N 3.34Å; S24-Q26 PolarHBondContact O-N 2.88Å; S24-Q26 VanDerWaalsContact O-N 3.17Å |
| 25 | K | 44.9 | Very low | 50.8 | Low | 191 Ų | 191 | 124.6 Ų | 124.6 | 83% | 0.83 | 64% | 0.644 | S | S | * | * | | | trans | -72.9 | 98.4 | 153.7 | -95.4 | -169.6 | 174 | -178.3 | 0 | 106.8 | S23 N27 | S23-K25 PolarHBondContact O-N 3.15Å; K25-N27 VanDerWaalsContact C-N 3.29Å; K25-N27 PolarHBondContact O-N 2.86Å |
| 26 | Q | 41 | Very low | 49.9 | Very low | 181 Ų | 181 | 129.3 Ų | 129.3 | 85% | 0.846 | 67% | 0.669 | S | S | * | * | | | trans | -68.9 | 93.2 | 162.9 | -70.2 | -174.9 | 1.8 | 0 | 0 | 107.3 | S24 | S24-Q26 VanDerWaalsContact C-N 3.34Å; S24-Q26 PolarHBondContact O-N 2.88Å; S24-Q26 VanDerWaalsContact O-N 3.17Å |
| 27 | N | 41.8 | Very low | 49.2 | Very low | 158 Ų | 158 | 132.2 Ų | 132.2 | 85% | 0.845 | 68% | 0.677 | S | S | * | * | | | trans | -86.3 | 121.6 | 166 | -147.7 | 40.1 | 0 | 0 | 0 | 107.2 | K25 | K25-N27 VanDerWaalsContact C-N 3.29Å; K25-N27 PolarHBondContact O-N 2.86Å |
| 28 | N | 51.3 | Low | 48.5 | Very low | 150 Ų | 150 | 135.7 Ų | 135.7 | 80% | 0.802 | 70% | 0.7 | S | S | * | * | | | trans | -66.2 | 137.4 | -177.8 | -91.2 | -49.5 | 0 | 0 | 0 | 111.2 | | |
| 29 | H | 56.8 | Low | 48.6 | Very low | 180 Ų | 180 | 141.2 Ų | 141.2 | 83% | 0.833 | 71% | 0.712 | S | S | * | * | S | Bend | trans | 67.5 | 98.8 | 154.3 | -144.4 | -131.9 | 0 | 0 | 0 | 117 | | |
| 30 | H | 59.8 | Low | 48.4 | Very low | 173 Ų | 173 | 138.6 Ų | 138.6 | 80% | 0.801 | 71% | 0.707 | S | S | * | * | | | trans | 74.1 | 72.1 | 154.9 | -149.8 | 114.9 | 0 | 0 | 0 | 116.2 | | |
| 31 | E | 41.5 | Very low | 48.8 | Very low | 186 Ų | 186 | 138.8 Ų | 138.8 | 87% | 0.869 | 70% | 0.701 | S | S | * | * | | | trans | -156.7 | 149.7 | 151.1 | -113.6 | 174.1 | 115.8 | 0 | 0 | 109.7 | K33 | E31-K33 PolarHBondContact O-N 3.47Š|
| 32 | E | 41.4 | Very low | 49.3 | Very low | 176 Ų | 176 | 139 Ų | 139 | 82% | 0.822 | 69% | 0.693 | S | S | * | * | | | trans | -36.4 | 130.1 | 173.7 | -108.2 | 172.3 | 78.5 | 0 | 0 | 111.6 | V34 | E32-V34 HydrophobicContact CB-CG2 4.42Å; E32-V34 PolarHBondContact O-N 3.08Å |
| 33 | K | 44.5 | Very low | 49.4 | Very low | 209 Ų | 209 | 142.4 Ų | 142.4 | 91% | 0.909 | 70% | 0.695 | S | S | * | * | | | trans | -69.2 | 73.1 | 168.6 | -71.8 | 179.4 | -179.5 | 175.5 | 0 | 108.5 | E31 Q35 | E31-K33 PolarHBondContact O-N 3.47Å; K33-Q35 PolarHBondContact O-N 3.28Å |
| 34 | V | 48.4 | Very low | 49.9 | Very low | 110 Ų | 110 | 145.4 Ų | 145.4 | 67% | 0.667 | 69% | 0.692 | S | S | * | * | | | trans | -67 | 94.9 | 157.3 | -177.2 | 0 | 0 | 0 | 0 | 104.5 | E32 E36 | E32-V34 HydrophobicContact CB-CG2 4.42Å; E32-V34 PolarHBondContact O-N 3.08Å; V34-E36 PolarHBondContact O-N 3.44Å |
| 35 | Q | 42.7 | Very low | 50.1 | Low | 118 Ų | 118 | 150.3 Ų | 150.3 | 55% | 0.551 | 69% | 0.694 | S | S | * | * | | | trans | -68.6 | 75.6 | 168.6 | -168.7 | 172.7 | 1.1 | 0 | 0 | 106.2 | K33 W37 | K33-Q35 PolarHBondContact O-N 3.28Å; Q35-W37 HydrophobicContact CG-CZ2 4.39Å; Q35-W37 PolarHBondContact O-N 3.26Å; Q35-W37 VanDerWaalsContact O-N 3.12Å; Q35-W37 PolarHBondContact O-NE1 2.06Å |
| 36 | E | 44.6 | Very low | 50.1 | Low | 164 Ų | 164 | 144.8 Ų | 144.8 | 77% | 0.766 | 68% | 0.679 | S | S | * | * | | | trans | -62.9 | 112.6 | 168.7 | -169.5 | -179.9 | 103.5 | 0 | 0 | 105.3 | V34 P38 | V34-E36 PolarHBondContact O-N 3.44Å; E36-P38 WeakPolarHBondContact O-CD 3.01Å |
| 37 | W | 47.2 | Very low | 50.5 | Low | 157 Ų | 157 | 141.2 Ų | 141.2 | 60% | 0.595 | 67% | 0.672 | S | S | * | * | | | trans | -82.2 | 106.5 | 176.1 | -64.2 | 79 | 0 | 0 | 0 | 106.3 | Q35 W39 | Q35-W37 HydrophobicContact CG-CZ2 4.39Å; Q35-W37 PolarHBondContact O-N 3.26Å; Q35-W37 VanDerWaalsContact O-N 3.12Å; Q35-W37 PolarHBondContact O-NE1 2.06Å; W37-W39 VanDerWaalsContact CB-CD1 3.41Å; W37-W39 AromaticContact CG-NE1 3.98Å; W37-W39 VanDerWaalsContact O-CD1 3.23Å; W37-W39 PolarHBondContact O-N 3.26Å; W37-W39 VanDerWaalsContact O-N 3.08Å |
| 38 | P | 50.1 | Low | 50.6 | Low | 78 Ų | 78 | 139.6 Ų | 139.6 | 51% | 0.506 | 66% | 0.662 | S | S | . | * | | | trans | -71.6 | 109.3 | 166 | 30.7 | -31.5 | 0 | 0 | 0 | 105.3 | E36 P40 | E36-P38 WeakPolarHBondContact O-CD 3.01Å; P38-P40 VanDerWaalsContact C-CD 3.49Å; P38-P40 WeakPolarHBondContact O-CD 3.19Å |
| 39 | W | 61.1 | Low | 50 | Low | 173 Ų | 173 | 138 Ų | 138 | 66% | 0.655 | 66% | 0.661 | S | S | * | * | | | trans | -89.2 | 96.2 | 167.9 | -62.4 | 28.9 | 0 | 0 | 0 | 103.8 | W37 C41 | W37-W39 VanDerWaalsContact CB-CD1 3.41Å; W37-W39 AromaticContact CG-NE1 3.98Å; W37-W39 VanDerWaalsContact O-CD1 3.23Å; W37-W39 PolarHBondContact O-N 3.26Å; W37-W39 VanDerWaalsContact O-N 3.08Å; W39-C41 PolarHBondContact O-N 3.37Å; W39-C41 PolarHBondContact O-SG 2.98Å |
| 40 | P | 55.3 | Low | 49.2 | Very low | 68 Ų | 68 | 135.5 Ų | 135.5 | 44% | 0.442 | 66% | 0.662 | S | S | . | * | | | trans | -66.2 | 94.2 | 173.5 | 28.7 | -34.6 | 0 | 0 | 0 | 107 | S18 P38 | S18-P40 PolarHBondContact N-O 3.44Å; P38-P40 VanDerWaalsContact C-CD 3.49Å; P38-P40 WeakPolarHBondContact O-CD 3.19Å |
| 41 | C | 61.9 | Low | 48.3 | Very low | 48 Ų | 48 | 129.5 Ų | 129.5 | 32% | 0.324 | 65% | 0.647 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -94 | 106.2 | 177.2 | -65 | 0 | 0 | 0 | 0 | 107.3 | W15 C17 W39 | W15-C41 HydrophobicContact CE3-CB 4.1Å; W15-C41 HydrophobicContact CZ3-CB 4.49Å; C17-C41 HydrophobicContact CB-CB 4.25Å; C17-C41 WeakPolarHBondContact CB-SG 3.42Å; C17-C41 WeakPolarHBondContact SG-CB 3.4Å; C17-C41 CovalentContact SG-SG 2.06Å; C17-C41 PolarHBondContact SG-SG 3.38Å; W39-C41 PolarHBondContact O-N 3.37Å; W39-C41 PolarHBondContact O-SG 2.98Å |
| 42 | E | 59.6 | Low | 48.3 | Very low | 121 Ų | 121 | 127.1 Ų | 127.1 | 57% | 0.565 | 65% | 0.648 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -87.3 | 120.9 | 174.2 | -69.8 | -173 | 104.1 | 0 | 0 | 109.1 | K16 R44 | K16-E42 PolarHBondContact N-O 2.64Å; K16-E42 PolarHBondContact O-N 2.95Å; E42-R44 PolarHBondContact O-N 3.47Å; E42-R44 VanDerWaalsContact O-N 3.08Å |
| 43 | R | 55 | Low | 48.6 | Very low | 148 Ų | 148 | 126.1 Ų | 126.1 | 56% | 0.558 | 65% | 0.648 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -75.4 | 93.1 | 171.4 | -173.2 | 179.7 | 178.2 | 174.3 | 2.5 | 108.4 | E13 W15 R45 | E13-R43 IonicContact OE1-CZ 3.04Å; E13-R43 IonicContact OE1-NE 2.69Å; E13-R43 PolarHBondContact OE1-NE 3.4Å; E13-R43 IonicContact OE1-NH2 2.64Å; E13-R43 PolarHBondContact OE1-NH2 2.84Å; E13-R43 IonicContact OE2-CZ 3.35Å; E13-R43 IonicContact OE2-NE 3.4Å; E13-R43 PolarHBondContact OE2-NE 2.69Å; E13-R43 IonicContact OE2-NH2 2.95Å; E13-R43 PolarHBondContact OE2-NH2 3.44Å; W15-R43 HydrophobicContact CE3-CB 4.18Å; W15-R43 HydrophobicContact CH2-CB 3.9Å; W15-R43 HydrophobicContact CH2-CG 4.06Å; W15-R43 HydrophobicContact CZ2-CB 4.25Å; W15-R43 HydrophobicContact CZ2-CG 3.94Å; W15-R43 HydrophobicContact CZ3-CB 3.85Å; W15-R43 HydrophobicContact CZ3-CG 4.44Å; R43-R45 PolarHBondContact O-N 3.08Å |
| 44 | R | 55.6 | Low | 48.5 | Very low | 158 Ų | 158 | 126.5 Ų | 126.5 | 60% | 0.596 | 65% | 0.645 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -84 | 99.7 | 167.5 | -81.7 | -166.1 | 176.4 | -133.3 | 0.7 | 108.3 | V14 E42 S46 | V14-R44 PolarHBondContact O-N 2.76Å; E42-R44 PolarHBondContact O-N 3.47Å; E42-R44 VanDerWaalsContact O-N 3.08Å; R44-S46 PolarHBondContact O-N 2.94Å |
| 45 | R | 47.8 | Very low | 48.6 | Very low | 210 Ų | 210 | 131.6 Ų | 131.6 | 79% | 0.792 | 65% | 0.652 | S | S | * | * | | | trans | -65.8 | 86.6 | 160.1 | -159.9 | 176.3 | -172.5 | -170.5 | 1.8 | 106.3 | R43 P47 | R43-R45 PolarHBondContact O-N 3.08Å; R45-P47 WeakPolarHBondContact O-CD 2.94Å |
| 46 | S | 45.7 | Very low | 49 | Very low | 74 Ų | 74 | 132.2 Ų | 132.2 | 52% | 0.517 | 66% | 0.658 | S | S | . | * | | | trans | -74.3 | 112.9 | -180 | -160.6 | 0 | 0 | 0 | 0 | 107.3 | R44 I48 | R44-S46 PolarHBondContact O-N 2.94Å; S46-I48 PolarHBondContact O-N 3.09Å; S46-I48 VanDerWaalsContact O-N 3.17Å |
| 47 | P | 47.6 | Very low | 49.1 | Very low | 106 Ų | 106 | 132 Ų | 132 | 69% | 0.688 | 66% | 0.656 | S | S | * | * | | | trans | -66.5 | 113.9 | 149 | 31.2 | -27.6 | 0 | 0 | 0 | 103.2 | R45 C49 | R45-P47 WeakPolarHBondContact O-CD 2.94Å; P47-C49 PolarHBondContact O-N 2.87Å |
| 48 | I | 44.5 | Very low | 49.2 | Very low | 125 Ų | 125 | 132.8 Ų | 132.8 | 64% | 0.641 | 67% | 0.667 | S | S | * | * | | | trans | -62.2 | 96.7 | 163.5 | -63.1 | 179.5 | 0 | 0 | 0 | 104.2 | S46 C50 | S46-I48 PolarHBondContact O-N 3.09Å; S46-I48 VanDerWaalsContact O-N 3.17Å; I48-C50 VanDerWaalsContact C-N 3.31Å; I48-C50 PolarHBondContact O-N 2.78Å |
| 49 | C | 38.7 | Very low | 49.4 | Very low | 117 Ų | 117 | 132.6 Ų | 132.6 | 79% | 0.791 | 68% | 0.679 | S | S | * | * | | | trans | -53.5 | 111.2 | 150.9 | -87.7 | 0 | 0 | 0 | 0 | 104.1 | P47 G51 | P47-C49 PolarHBondContact O-N 2.87Å; C49-G51 PolarHBondContact O-N 3.12Å |
| 50 | C | 41.1 | Very low | 48.7 | Very low | 126 Ų | 126 | 132.7 Ų | 132.7 | 85% | 0.851 | 69% | 0.691 | S | S | * | * | | | trans | -58 | 81.1 | 175.7 | -58.9 | 0 | 0 | 0 | 0 | 109.6 | I48 | I48-C50 VanDerWaalsContact C-N 3.31Å; I48-C50 PolarHBondContact O-N 2.78Å |
| 51 | G | 40.8 | Very low | 48.4 | Very low | 47 Ų | 47 | 133.5 Ų | 133.5 | 49% | 0.485 | 70% | 0.703 | S | S | . | * | | | trans | -76.2 | 149.6 | 154 | 0 | 0 | 0 | 0 | 0 | 108 | C49 L53 | C49-G51 PolarHBondContact O-N 3.12Å; G51-L53 PolarHBondContact O-N 3.17Å |
| 52 | P | 39.7 | Very low | 47.7 | Very low | 136 Ų | 136 | 137.7 Ų | 137.7 | 88% | 0.883 | 73% | 0.728 | S | S | * | * | | | trans | -64.8 | 102.3 | -169.5 | 26.6 | -32 | 0 | 0 | 0 | 109.5 | Y54 | P52-Y54 PolarHBondContact O-N 2.9Å; P52-Y54 VanDerWaalsContact O-N 3.07Å |
| 53 | L | 48.2 | Very low | 46.9 | Very low | 156 Ų | 156 | 137.2 Ų | 137.2 | 82% | 0.817 | 74% | 0.738 | S | S | * | * | | | trans | -56 | 114 | 162.6 | -89.8 | 157.3 | 0 | 0 | 0 | 106.4 | G51 R55 | G51-L53 PolarHBondContact O-N 3.17Å; L53-R55 PolarHBondContact O-N 2.73Å |
| 54 | Y | 43.7 | Very low | 47 | Very low | 217 Ų | 217 | 140.8 Ų | 140.8 | 85% | 0.851 | 75% | 0.751 | S | S | * | * | | | trans | -48.2 | 113.8 | 174.6 | -135.3 | -104.3 | 0 | 0 | 0 | 108.2 | P52 I56 | P52-Y54 PolarHBondContact O-N 2.9Å; P52-Y54 VanDerWaalsContact O-N 3.07Å; Y54-I56 PolarHBondContact O-N 3.38Å |
| 55 | R | 49.3 | Very low | 46.8 | Very low | 217 Ų | 217 | 140.6 Ų | 140.6 | 82% | 0.819 | 76% | 0.762 | S | S | * | * | | | trans | -55.5 | 105.6 | 172.4 | -96.5 | -178 | 143.5 | 169.4 | -3.9 | 108.3 | L53 | L53-R55 PolarHBondContact O-N 2.73Š|
| 56 | I | 51.4 | Low | 47.1 | Very low | 130 Ų | 130 | 136.7 Ų | 136.7 | 67% | 0.667 | 76% | 0.757 | S | S | * | * | | | trans | -106.7 | 87.2 | 155.2 | -56.1 | -179.1 | 0 | 0 | 0 | 106 | Y54 Q58 | Y54-I56 PolarHBondContact O-N 3.38Å; I56-Q58 HydrophobicContact CG2-CG 4.19Å; I56-Q58 PolarHBondContact O-N 3.01Å |
| 57 | H | 46.4 | Very low | 47.6 | Very low | 159 Ų | 159 | 142.1 Ų | 142.1 | 74% | 0.736 | 77% | 0.774 | S | S | * | * | | | trans | -69.1 | 108 | 155.6 | -105.7 | -132.6 | 0 | 0 | 0 | 106.2 | | |
| 58 | Q | 48.7 | Very low | 47.8 | Very low | 175 Ų | 175 | 145.8 Ų | 145.8 | 82% | 0.818 | 79% | 0.794 | S | S | * | * | | | trans | -116.5 | 107.9 | 152.4 | -84.8 | -174.3 | 51.7 | 0 | 0 | 106.8 | I56 | I56-Q58 HydrophobicContact CG2-CG 4.19Å; I56-Q58 PolarHBondContact O-N 3.01Å |
| 59 | G | 54.6 | Low | 48 | Very low | 73 Ų | 73 | 146.8 Ų | 146.8 | 75% | 0.753 | 80% | 0.802 | S | S | * | * | | | trans | -61.1 | 137.3 | 179.7 | 0 | 0 | 0 | 0 | 0 | 111.1 | | |
| 60 | L | 47.8 | Very low | 48.5 | Very low | 176 Ų | 176 | 148.4 Ų | 148.4 | 92% | 0.921 | 80% | 0.803 | S | S | * | * | | | trans | -124.3 | 107.5 | 148 | -104.5 | 145.7 | 0 | 0 | 0 | 106 | | |
| 61 | A | 47.8 | Very low | 48.9 | Very low | 84 Ų | 84 | 149.6 Ų | 149.6 | 69% | 0.694 | 80% | 0.8 | S | S | * | * | | | trans | -55.2 | 136.2 | -179.9 | 0 | 0 | 0 | 0 | 0 | 110.8 | | |
| 62 | T | 47.9 | Very low | 49.4 | Very low | 136 Ų | 136 | 155.6 Ų | 155.6 | 83% | 0.834 | 82% | 0.819 | S | S | * | * | | | trans | 6.6 | 117.5 | 138.6 | 33.4 | 0 | 0 | 0 | 0 | 116.5 | | |
| 63 | S | 42.7 | Very low | 50 | Low | 112 Ų | 112 | 156.9 Ų | 156.9 | 78% | 0.783 | 82% | 0.815 | S | S | * | * | | | | -136.8 | 111.3 | 129.5 | -167.9 | 0 | 0 | 0 | 0 | 109.1 | | |
| 64 | R | 57 | Low | 50.1 | Low | 222 Ų | 222 | 156.9 Ų | 156.9 | 84% | 0.838 | 81% | 0.814 | S | S | * | * | | | trans | -78.1 | 116.1 | 171.3 | 160.7 | 177 | 143.4 | -177.6 | -4.2 | 106.9 | | |
| 65 | N | 51.9 | Low | 50.5 | Low | 154 Ų | 154 | 152.6 Ų | 152.6 | 82% | 0.824 | 81% | 0.812 | S | S | * | * | | | trans | -121.3 | 97.7 | 157.5 | -96.4 | -11 | 0 | 0 | 0 | 108.2 | | |
| 66 | D | 52.9 | Low | 50.6 | Low | 129 Ų | 129 | 147.7 Ų | 147.7 | 69% | 0.69 | 81% | 0.811 | S | S | * | * | | | trans | -63.3 | 120.5 | 156.8 | -170.2 | -98.4 | 0 | 0 | 0 | 106.9 | | |
| 67 | H | 56.8 | Low | 50.6 | Low | 187 Ų | 187 | 149.2 Ų | 149.2 | 87% | 0.866 | 82% | 0.823 | S | S | * | * | | | trans | -119.6 | 99.6 | 165.3 | -144.5 | 167.8 | 0 | 0 | 0 | 106.1 | | |
| 68 | T | 52.3 | Low | 50.9 | Low | 183 Ų | 183 | 148.3 Ų | 148.3 | 100% | 1.123 | 83% | 0.831 | S | S | * | * | | | trans | -65.5 | 0 | 156.7 | 19.1 | 0 | 0 | 0 | 0 | 110.2 | | |