| 1 | M | 85.2 | Confident | 94.8 | Very high | 188 Ų | 188 | 99 Ų | 99 | 93% | 0.926 | 54% | 0.543 | S | S | * | . | | | | 0 | 124.5 | 0 | -65.9 | -176.6 | -175.1 | 0 | 0 | 107.9 | K16 | M1-K16 VanDerWaalsContact SD-CE 3.6Š|
| 2 | Q | 93.1 | Very high | 94.9 | Very high | 182 Ų | 182 | 95.6 Ų | 95.6 | 85% | 0.85 | 55% | 0.548 | S | S | * | . | | | trans | -83.8 | 133.3 | -179.7 | -67.3 | 176.4 | 1.6 | 0 | 0 | 109.7 | | |
| 3 | F | 96.7 | Very high | 95.1 | Very high | 122 Ų | 122 | 100.1 Ų | 100.1 | 54% | 0.535 | 55% | 0.55 | S | S | . | * | | | trans | -98.5 | 142 | 174.5 | -69.9 | -85.6 | 0 | 0 | 0 | 109.8 | Y5 Y15 | F3-Y5 HydrophobicContact CB-CE2 4.19Å; F3-Y5 WeakPolarHBondContact O-CE2 3.49Å; F3-Y15 WeakPolarHBondContact CA-O 3.39Å |
| 4 | V | 97.4 | Very high | 95.2 | Very high | 52 Ų | 52 | 104.8 Ų | 104.8 | 32% | 0.315 | 56% | 0.556 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -110.6 | 140.3 | 177 | -157.6 | 0 | 0 | 0 | 0 | 109.5 | R14 Y15 L21 | V4-R14 CarbonylContact O-C 3.59Å; V4-R14 WeakPolarHBondContact O-CA 3.48Å; V4-Y15 PolarHBondContact N-O 3.42Å; V4-Y15 PolarHBondContact O-N 2.92Å; V4-L21 HydrophobicContact CB-CD2 4.18Å; V4-L21 HydrophobicContact CG1-CD2 3.45Å; V4-L21 VanDerWaalsContact CG1-CD2 3.45Å |
| 5 | Y | 97.6 | Very high | 95.4 | Very high | 105 Ų | 105 | 100.5 Ų | 100.5 | 41% | 0.412 | 53% | 0.529 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -111.9 | 143.8 | -171.6 | -63.7 | -109.3 | 0 | 0 | 0 | 110.5 | F3 Q7 R14 | F3-Y5 HydrophobicContact CB-CE2 4.19Å; F3-Y5 WeakPolarHBondContact O-CE2 3.49Å; Y5-Q7 PolarHBondContact O-N 2.88Å; Y5-R14 HydrophobicContact CD1-CG 3.61Å; Y5-R14 HydrophobicContact CE1-CB 4.47Å; Y5-R14 HydrophobicContact CE1-CG 3.43Å; Y5-R14 VanDerWaalsContact CE1-CG 3.43Å; Y5-R14 VanDerWaalsContact CE1-CZ 3.41Å; Y5-R14 HydrophobicContact CG-CG 4.45Å; Y5-R14 VanDerWaalsContact OH-CZ 3.29Å; Y5-R14 PolarHBondContact OH-NH1 3.18Å |
| 6 | C | 97.7 | Very high | 95.5 | Very high | 10 Ų | 10 | 103.7 Ų | 103.7 | 7% | 0.068 | 54% | 0.537 | C | S | . | . | | | trans | -72.3 | 121.7 | 170.5 | -171.3 | 0 | 0 | 0 | 0 | 110.6 | V8 C11 R13 L21 H24 H29 | C6-V8 VanDerWaalsContact C-N 3.27Å; C6-V8 PolarHBondContact O-N 3.02Å; C6-C11 HydrophobicContact CB-CB 4.21Å; C6-R13 PolarHBondContact N-O 3.26Å; C6-L21 HydrophobicContact CB-CD1 3.82Å; C6-H24 PolarHBondContact SG-NE2 3.08Å; C6-H24 VanDerWaalsContact SG-NE2 3.37Å; C6-H29 PolarHBondContact SG-NE2 2.99Å |
| 7 | Q | 96.5 | Very high | 95.5 | Very high | 168 Ų | 168 | 99.1 Ų | 99.1 | 79% | 0.785 | 52% | 0.522 | S | S | * | . | | | trans | -79.9 | -4.6 | -179.4 | -64.8 | -179.3 | 12.6 | 0 | 0 | 113.5 | Y5 S9 | Y5-Q7 PolarHBondContact O-N 2.88Å; Q7-S9 PolarHBondContact O-N 3.35Å |
| 8 | V | 94.7 | Very high | 95.6 | Very high | 42 Ų | 42 | 99.7 Ų | 99.7 | 26% | 0.255 | 52% | 0.521 | S | S | . | . | S | Bend | trans | -69.9 | 125.7 | 178.1 | -178.9 | 0 | 0 | 0 | 0 | 109.8 | C6 G10 C11 H29 | C6-V8 VanDerWaalsContact C-N 3.27Å; C6-V8 PolarHBondContact O-N 3.02Å; V8-G10 PolarHBondContact O-N 3.47Å; V8-C11 HydrophobicContact CB-CB 4.4Å; V8-C11 WeakPolarHBondContact O-CB 3.46Å; V8-C11 PolarHBondContact O-N 3.16Å; V8-H29 HydrophobicContact CG2-CB 4.2Å; V8-H29 WeakPolarHBondContact CG2-CD2 3.18Å |
| 9 | S | 94.9 | Very high | 95.6 | Very high | 98 Ų | 98 | 106.2 Ų | 106.2 | 69% | 0.685 | 54% | 0.538 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -54.5 | 122.5 | -178.4 | 46.9 | 0 | 0 | 0 | 0 | 111 | Q7 | Q7-S9 PolarHBondContact O-N 3.35Š|
| 10 | G | 93.6 | Very high | 95.7 | Very high | 90 Ų | 90 | 102.9 Ų | 102.9 | 93% | 0.928 | 53% | 0.525 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 89.9 | -6.3 | -179.6 | 0 | 0 | 0 | 0 | 0 | 116.2 | V8 | V8-G10 PolarHBondContact O-N 3.47Š|
| 11 | C | 95.9 | Very high | 95.8 | Very high | 32 Ų | 32 | 99.2 Ų | 99.2 | 22% | 0.216 | 51% | 0.507 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -81 | -52.5 | 178.8 | -172 | 0 | 0 | 0 | 0 | 113.2 | C6 V8 R13 H24 | C6-C11 HydrophobicContact CB-CB 4.21Å; V8-C11 HydrophobicContact CB-CB 4.4Å; V8-C11 WeakPolarHBondContact O-CB 3.46Å; V8-C11 PolarHBondContact O-N 3.16Å; C11-R13 PolarHBondContact O-N 2.97Å; C11-H24 PolarHBondContact SG-CE1 3.35Å; C11-H24 PolarHBondContact SG-NE2 3.14Å |
| 12 | G | 95.3 | Very high | 96.3 | Very high | 58 Ų | 58 | 97.6 Ų | 97.6 | 60% | 0.598 | 49% | 0.49 | S | S | * | . | | | trans | 62.4 | 4.6 | 175.5 | 0 | 0 | 0 | 0 | 0 | 116.7 | | |
| 13 | R | 97.3 | Very high | 96.4 | Very high | 154 Ų | 154 | 95.2 Ų | 95.2 | 58% | 0.581 | 48% | 0.479 | S | S | * | . | | | trans | -72.6 | 141.9 | -176.8 | -67 | -174.2 | -178.5 | -147.3 | -0.3 | 112.1 | C6 C11 Y15 | C6-R13 PolarHBondContact N-O 3.26Å; C11-R13 PolarHBondContact O-N 2.97Å; R13-Y15 HydrophobicContact CB-CE2 3.67Å; R13-Y15 WeakPolarHBondContact CD-OH 3.4Å |
| 14 | R | 97.4 | Very high | 96.4 | Very high | 166 Ų | 166 | 90.2 Ų | 90.2 | 63% | 0.626 | 46% | 0.457 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -110.9 | 143 | 179.6 | -49 | -173.1 | -176.6 | -159 | -11.2 | 110.6 | V4 Y5 | V4-R14 CarbonylContact O-C 3.59Å; V4-R14 WeakPolarHBondContact O-CA 3.48Å; Y5-R14 HydrophobicContact CD1-CG 3.61Å; Y5-R14 HydrophobicContact CE1-CB 4.47Å; Y5-R14 HydrophobicContact CE1-CG 3.43Å; Y5-R14 VanDerWaalsContact CE1-CG 3.43Å; Y5-R14 VanDerWaalsContact CE1-CZ 3.41Å; Y5-R14 HydrophobicContact CG-CG 4.45Å; Y5-R14 VanDerWaalsContact OH-CZ 3.29Å; Y5-R14 PolarHBondContact OH-NH1 3.18Å |
| 15 | Y | 97.6 | Very high | 96.3 | Very high | 41 Ų | 41 | 88.9 Ų | 88.9 | 16% | 0.161 | 45% | 0.449 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -133.1 | 147.2 | -174.9 | -69.3 | -77.6 | 0 | 0 | 0 | 111.3 | F3 V4 R13 G17 S20 L21 H24 | F3-Y15 WeakPolarHBondContact CA-O 3.39Å; V4-Y15 PolarHBondContact N-O 3.42Å; V4-Y15 PolarHBondContact O-N 2.92Å; R13-Y15 HydrophobicContact CB-CE2 3.67Å; R13-Y15 WeakPolarHBondContact CD-OH 3.4Å; Y15-G17 PolarHBondContact O-N 3.03Å; Y15-S20 WeakPolarHBondContact CB-OG 3.32Å; Y15-L21 HydrophobicContact CD2-CB 4.15Å; Y15-L21 HydrophobicContact CD2-CD1 3.85Å; Y15-L21 HydrophobicContact CE2-CD1 4.17Å; Y15-L21 HydrophobicContact CG-CB 4.35Å; Y15-H24 HydrophobicContact CE1-CB 3.99Å; Y15-H24 HydrophobicContact CE2-CB 3.8Å; Y15-H24 AromaticContact CE2-CD2 3.52Å; Y15-H24 AromaticContact CE2-CG 3.63Å; Y15-H24 VanDerWaalsContact CZ-CB 3.41Å; Y15-H24 AromaticContact CZ-CD2 3.83Å; Y15-H24 AromaticContact CZ-CG 3.43Å; Y15-H24 VanDerWaalsContact CZ-CG 3.43Å; Y15-H24 AromaticContact CZ-ND1 3.96Å; Y15-H24 VanDerWaalsContact OH-CB 3.29Å; Y15-H24 WeakPolarHBondContact OH-CB 3.4Å; Y15-H24 PolarHBondContact OH-ND1 3.47Å |
| 16 | K | 96.9 | Very high | 96.1 | Very high | 151 Ų | 151 | 91.1 Ų | 91.1 | 66% | 0.657 | 46% | 0.461 | S | S | * | . | S | Bend | trans | -72.4 | -16.2 | -179 | -166.7 | 175.3 | -178.7 | -178.1 | 0 | 113.1 | M1 | M1-K16 VanDerWaalsContact SD-CE 3.6Š|
| 17 | G | 96.3 | Very high | 95.9 | Very high | 26 Ų | 26 | 95.6 Ų | 95.6 | 27% | 0.268 | 49% | 0.488 | S | S | . | . | S | Bend | trans | -165.4 | 170.9 | 177.7 | 0 | 0 | 0 | 0 | 0 | 113 | Y15 R19 S20 L21 | Y15-G17 PolarHBondContact O-N 3.03Å; G17-R19 PolarHBondContact O-N 3.02Å; G17-S20 PolarHBondContact O-N 3.5Å; G17-S20 PolarHBondContact O-OG 2.96Å; G17-L21 PolarHBondContact O-N 3.11Å |
| 18 | E | 96 | Very high | 95.7 | Very high | 109 Ų | 109 | 90.3 Ų | 90.3 | 51% | 0.509 | 47% | 0.473 | S | S | . | . | H | α-helix | trans | -65.8 | -35.9 | -174.5 | -162.3 | -170.5 | 156.5 | 0 | 0 | 112.8 | S20 L21 R22 | E18-S20 VanDerWaalsContact C-N 3.32Å; E18-S20 PolarHBondContact O-N 3.37Å; E18-L21 PolarHBondContact O-N 3.5Å; E18-L21 VanDerWaalsContact O-N 3.11Å; E18-R22 HydrophobicContact CG-CG 4.47Å; E18-R22 WeakPolarHBondContact O-CG 3.48Å; E18-R22 PolarHBondContact O-N 3.49Å; E18-R22 IonicContact OE1-CZ 3.18Å; E18-R22 IonicContact OE1-NE 2.84Å; E18-R22 PolarHBondContact OE1-NE 3.37Å; E18-R22 IonicContact OE1-NH2 2.68Å; E18-R22 PolarHBondContact OE1-NH2 3.01Å |
| 19 | R | 97.1 | Very high | 95.5 | Very high | 223 Ų | 223 | 90.7 Ų | 90.7 | 84% | 0.842 | 47% | 0.472 | S | S | * | . | H | α-helix | trans | -56.4 | -45.2 | 177.9 | -175.1 | -179.2 | -75 | -175.2 | -2.6 | 111.9 | G17 R22 Q23 | G17-R19 PolarHBondContact O-N 3.02Å; R19-R22 PolarHBondContact O-N 3.27Å; R19-Q23 PolarHBondContact O-N 3.47Å; R19-Q23 VanDerWaalsContact O-N 3.12Å |
| 20 | S | 97.1 | Very high | 94.8 | Very high | 41 Ų | 41 | 89.9 Ų | 89.9 | 29% | 0.287 | 47% | 0.465 | S | S | . | . | H | α-helix | trans | -69.2 | -34.5 | 177.8 | 43.4 | 0 | 0 | 0 | 0 | 113 | Y15 G17 E18 H24 | Y15-S20 WeakPolarHBondContact CB-OG 3.32Å; G17-S20 PolarHBondContact O-N 3.5Å; G17-S20 PolarHBondContact O-OG 2.96Å; E18-S20 VanDerWaalsContact C-N 3.32Å; E18-S20 PolarHBondContact O-N 3.37Å; S20-H24 WeakPolarHBondContact O-CB 3.5Å; S20-H24 PolarHBondContact O-N 3.48Å |
| 21 | L | 97 | Very high | 93.6 | Very high | 26 Ų | 26 | 88.1 Ų | 88.1 | 14% | 0.136 | 44% | 0.442 | C | S | . | . | H | α-helix | trans | -66.1 | -45.1 | 173.9 | 175.2 | 62.8 | 0 | 0 | 0 | 111.3 | V4 C6 Y15 G17 E18 Q23 H24 V25 | V4-L21 HydrophobicContact CB-CD2 4.18Å; V4-L21 HydrophobicContact CG1-CD2 3.45Å; V4-L21 VanDerWaalsContact CG1-CD2 3.45Å; C6-L21 HydrophobicContact CB-CD1 3.82Å; Y15-L21 HydrophobicContact CD2-CB 4.15Å; Y15-L21 HydrophobicContact CD2-CD1 3.85Å; Y15-L21 HydrophobicContact CE2-CD1 4.17Å; Y15-L21 HydrophobicContact CG-CB 4.35Å; G17-L21 PolarHBondContact O-N 3.11Å; E18-L21 PolarHBondContact O-N 3.5Å; E18-L21 VanDerWaalsContact O-N 3.11Å; L21-Q23 VanDerWaalsContact C-N 3.35Å; L21-Q23 PolarHBondContact O-N 3.32Å; L21-H24 WeakPolarHBondContact O-CB 3.34Å; L21-H24 PolarHBondContact O-N 2.98Å; L21-V25 HydrophobicContact CD1-CG2 3.95Å; L21-V25 HydrophobicContact CG-CG2 4.33Å; L21-V25 WeakPolarHBondContact O-CG2 3.44Å; L21-V25 PolarHBondContact O-N 2.8Å |
| 22 | R | 95.9 | Very high | 91.9 | Very high | 153 Ų | 153 | 91.1 Ų | 91.1 | 58% | 0.577 | 46% | 0.461 | S | S | * | . | H | α-helix | trans | -59.9 | -44 | 177.8 | -72.8 | 177.8 | 178 | -117 | 5 | 111.9 | E18 R19 H24 V25 K26 | E18-R22 HydrophobicContact CG-CG 4.47Å; E18-R22 WeakPolarHBondContact O-CG 3.48Å; E18-R22 PolarHBondContact O-N 3.49Å; E18-R22 IonicContact OE1-CZ 3.18Å; E18-R22 IonicContact OE1-NE 2.84Å; E18-R22 PolarHBondContact OE1-NE 3.37Å; E18-R22 IonicContact OE1-NH2 2.68Å; E18-R22 PolarHBondContact OE1-NH2 3.01Å; R19-R22 PolarHBondContact O-N 3.27Å; R22-H24 VanDerWaalsContact C-N 3.35Å; R22-V25 PolarHBondContact O-N 2.87Å; R22-K26 WeakPolarHBondContact O-CB 3.39Å; R22-K26 PolarHBondContact O-N 2.75Å |
| 23 | Q | 96.4 | Very high | 90.4 | Very high | 133 Ų | 133 | 96.9 Ų | 96.9 | 62% | 0.621 | 47% | 0.47 | S | S | * | . | H | α-helix | trans | -63 | -42.9 | 175.6 | -175.1 | 176.1 | 4.3 | 0 | 0 | 111.6 | R19 L21 K26 V27 | R19-Q23 PolarHBondContact O-N 3.47Å; R19-Q23 VanDerWaalsContact O-N 3.12Å; L21-Q23 VanDerWaalsContact C-N 3.35Å; L21-Q23 PolarHBondContact O-N 3.32Å; Q23-K26 PolarHBondContact O-N 3.19Å; Q23-V27 WeakPolarHBondContact O-CG2 3.42Å; Q23-V27 PolarHBondContact O-N 3.28Å |
| 24 | H | 96.3 | Very high | 88.6 | Confident | 17 Ų | 17 | 94.9 Ų | 94.9 | 8% | 0.079 | 48% | 0.476 | C | S | . | . | H | α-helix | trans | -60 | -50.6 | 175.2 | 164 | 63.8 | 0 | 0 | 0 | 112.1 | C6 C11 Y15 S20 L21 R22 K26 V27 A28 H29 | C6-H24 PolarHBondContact SG-NE2 3.08Å; C6-H24 VanDerWaalsContact SG-NE2 3.37Å; C11-H24 PolarHBondContact SG-CE1 3.35Å; C11-H24 PolarHBondContact SG-NE2 3.14Å; Y15-H24 HydrophobicContact CE1-CB 3.99Å; Y15-H24 HydrophobicContact CE2-CB 3.8Å; Y15-H24 AromaticContact CE2-CD2 3.52Å; Y15-H24 AromaticContact CE2-CG 3.63Å; Y15-H24 VanDerWaalsContact CZ-CB 3.41Å; Y15-H24 AromaticContact CZ-CD2 3.83Å; Y15-H24 AromaticContact CZ-CG 3.43Å; Y15-H24 VanDerWaalsContact CZ-CG 3.43Å; Y15-H24 AromaticContact CZ-ND1 3.96Å; Y15-H24 VanDerWaalsContact OH-CB 3.29Å; Y15-H24 WeakPolarHBondContact OH-CB 3.4Å; Y15-H24 PolarHBondContact OH-ND1 3.47Å; S20-H24 WeakPolarHBondContact O-CB 3.5Å; S20-H24 PolarHBondContact O-N 3.48Å; L21-H24 WeakPolarHBondContact O-CB 3.34Å; L21-H24 PolarHBondContact O-N 2.98Å; R22-H24 VanDerWaalsContact C-N 3.35Å; H24-K26 VanDerWaalsContact C-N 3.27Å; H24-K26 PolarHBondContact O-N 3.48Å; H24-V27 PolarHBondContact O-N 3.24Å; H24-A28 VanDerWaalsContact CE1-CB 3.48Å; H24-A28 WeakPolarHBondContact CE1-CB 3.49Å; H24-A28 WeakPolarHBondContact O-CB 3.28Å; H24-A28 PolarHBondContact O-N 3.18Å; H24-H29 AromaticContact CE1-NE2 3.71Å; H24-H29 AromaticContact NE2-CD2 3.81Å; H24-H29 AromaticContact NE2-NE2 3.24Å; H24-H29 PolarHBondContact NE2-NE2 2.66Å |
| 25 | V | 95.2 | Very high | 86.7 | Confident | 23 Ų | 23 | 96.6 Ų | 96.6 | 14% | 0.139 | 49% | 0.488 | C | S | . | . | H | α-helix | trans | -60 | -41.1 | 179.2 | 174.7 | 0 | 0 | 0 | 0 | 110.5 | L21 R22 V27 H29 C30 | L21-V25 HydrophobicContact CD1-CG2 3.95Å; L21-V25 HydrophobicContact CG-CG2 4.33Å; L21-V25 WeakPolarHBondContact O-CG2 3.44Å; L21-V25 PolarHBondContact O-N 2.8Å; R22-V25 PolarHBondContact O-N 2.87Å; V25-V27 PolarHBondContact O-N 3.24Å; V25-H29 HydrophobicContact CG1-CB 4.33Å; V25-H29 CarbonylContact O-C 3.54Å; V25-H29 WeakPolarHBondContact O-CA 3.46Å; V25-H29 WeakPolarHBondContact O-CB 3.47Å; V25-H29 PolarHBondContact O-N 3.41Å; V25-C30 PolarHBondContact O-N 2.97Å |
| 26 | K | 93.6 | Very high | 84.8 | Confident | 153 Ų | 153 | 98.9 Ų | 98.9 | 67% | 0.665 | 52% | 0.516 | S | S | * | . | H | α-helix | trans | -60.7 | -45.4 | 177.3 | -172.9 | 173.6 | -178.4 | 176.6 | 0 | 113 | R22 Q23 H24 A31 | R22-K26 WeakPolarHBondContact O-CB 3.39Å; R22-K26 PolarHBondContact O-N 2.75Å; Q23-K26 PolarHBondContact O-N 3.19Å; H24-K26 VanDerWaalsContact C-N 3.27Å; H24-K26 PolarHBondContact O-N 3.48Å; K26-A31 WeakPolarHBondContact O-CB 3.33Å; K26-A31 PolarHBondContact O-N 3Å |
| 27 | V | 92.6 | Very high | 83 | Confident | 104 Ų | 104 | 100.4 Ų | 100.4 | 63% | 0.63 | 52% | 0.523 | S | S | * | . | H | α-helix | trans | -83.5 | -40.6 | -174.8 | 176.3 | 0 | 0 | 0 | 0 | 112.4 | Q23 H24 V25 | Q23-V27 WeakPolarHBondContact O-CG2 3.42Å; Q23-V27 PolarHBondContact O-N 3.28Å; H24-V27 PolarHBondContact O-N 3.24Å; V25-V27 PolarHBondContact O-N 3.24Å |
| 28 | A | 92.7 | Very high | 81.2 | Confident | 57 Ų | 57 | 108.4 Ų | 108.4 | 47% | 0.471 | 55% | 0.55 | S | S | . | * | H | α-helix | trans | -89.8 | -27.6 | -173.4 | 0 | 0 | 0 | 0 | 0 | 113.5 | H24 | H24-A28 VanDerWaalsContact CE1-CB 3.48Å; H24-A28 WeakPolarHBondContact CE1-CB 3.49Å; H24-A28 WeakPolarHBondContact O-CB 3.28Å; H24-A28 PolarHBondContact O-N 3.18Å |
| 29 | H | 91.4 | Very high | 79.6 | Confident | 50 Ų | 50 | 110 Ų | 110 | 23% | 0.231 | 56% | 0.557 | C | S | . | * | T | Hydrogen-bonded Turn | trans | -122.2 | -37.3 | -171 | -56.5 | -50.7 | 0 | 0 | 0 | 113.5 | C6 V8 H24 V25 | C6-H29 PolarHBondContact SG-NE2 2.99Å; V8-H29 HydrophobicContact CG2-CB 4.2Å; V8-H29 WeakPolarHBondContact CG2-CD2 3.18Å; H24-H29 AromaticContact CE1-NE2 3.71Å; H24-H29 AromaticContact NE2-CD2 3.81Å; H24-H29 AromaticContact NE2-NE2 3.24Å; H24-H29 PolarHBondContact NE2-NE2 2.66Å; V25-H29 HydrophobicContact CG1-CB 4.33Å; V25-H29 CarbonylContact O-C 3.54Å; V25-H29 WeakPolarHBondContact O-CA 3.46Å; V25-H29 WeakPolarHBondContact O-CB 3.47Å; V25-H29 PolarHBondContact O-N 3.41Å |
| 30 | C | 80.2 | Confident | 78.4 | Confident | 81 Ų | 81 | 103.1 Ų | 103.1 | 55% | 0.547 | 54% | 0.543 | S | S | . | . | S | Bend | trans | -89.2 | -1.5 | 178.9 | -60.4 | 0 | 0 | 0 | 0 | 114.2 | V25 P32 | V25-C30 PolarHBondContact O-N 2.97Å; C30-P32 WeakPolarHBondContact O-CD 3.39Å |
| 31 | A | 66.8 | Low | 78 | Confident | 52 Ų | 52 | 105.2 Ų | 105.2 | 43% | 0.43 | 55% | 0.551 | S | S | . | * | | | trans | -118.3 | 57 | -178.9 | 0 | 0 | 0 | 0 | 0 | 113.8 | K26 K33 | K26-A31 WeakPolarHBondContact O-CB 3.33Å; K26-A31 PolarHBondContact O-N 3Å; A31-K33 PolarHBondContact O-N 2.84Å |
| 32 | P | 61.7 | Low | 77.7 | Confident | 96 Ų | 96 | 106.5 Ų | 106.5 | 62% | 0.623 | 56% | 0.557 | S | S | * | * | | | trans | -63.5 | 92.1 | 131.3 | 31.3 | -21.9 | 0 | 0 | 0 | 103.6 | C30 P34 | C30-P32 WeakPolarHBondContact O-CD 3.39Å; P32-P34 WeakPolarHBondContact O-CD 3.34Å |
| 33 | K | 62.1 | Low | 77.6 | Confident | 179 Ų | 179 | 104.3 Ų | 104.3 | 78% | 0.778 | 55% | 0.554 | S | S | * | * | | | trans | -41.4 | 117.5 | 156.4 | -77.6 | 179.2 | 177 | 174.5 | 0 | 102.9 | A31 K35 | A31-K33 PolarHBondContact O-N 2.84Å; K33-K35 VanDerWaalsContact C-N 3.31Å; K33-K35 PolarHBondContact O-N 2.9Å |
| 34 | P | 60.1 | Low | 77.5 | Confident | 112 Ų | 112 | 98 Ų | 98 | 73% | 0.727 | 52% | 0.524 | S | S | * | . | | | trans | -50.4 | 113.4 | 177.4 | 21.1 | -30.9 | 0 | 0 | 0 | 102.4 | P32 A36 | P32-P34 WeakPolarHBondContact O-CD 3.34Å; P34-A36 WeakPolarHBondContact O-CA 3.38Å; P34-A36 PolarHBondContact O-N 2.75Å |
| 35 | K | 56.6 | Low | 77.2 | Confident | 201 Ų | 201 | 105.7 Ų | 105.7 | 87% | 0.874 | 56% | 0.56 | S | S | * | * | | | trans | -50.9 | 105.8 | -171.8 | -82.2 | -166.8 | 177.5 | -179.1 | 0 | 103.5 | K33 K37 | K33-K35 VanDerWaalsContact C-N 3.31Å; K33-K35 PolarHBondContact O-N 2.9Å; K35-K37 PolarHBondContact O-N 2.76Å |
| 36 | A | 59.1 | Low | 77.2 | Confident | 90 Ų | 90 | 108 Ų | 108 | 74% | 0.744 | 58% | 0.576 | S | S | * | * | | | trans | -74.4 | 96.9 | -154.8 | 0 | 0 | 0 | 0 | 0 | 103.4 | P34 | P34-A36 WeakPolarHBondContact O-CA 3.38Å; P34-A36 PolarHBondContact O-N 2.75Å |
| 37 | K | 59 | Low | 77.3 | Confident | 183 Ų | 183 | 103 Ų | 103 | 80% | 0.796 | 56% | 0.56 | S | S | * | * | S | Bend | trans | 68.6 | 139.3 | -176.9 | -59.2 | 152.9 | -178.4 | -175.1 | 0 | 111 | K35 E39 | K35-K37 PolarHBondContact O-N 2.76Å; K37-E39 PolarHBondContact O-N 3.16Å; K37-E39 VanDerWaalsContact O-N 3.11Å |
| 38 | K | 59.2 | Low | 77.3 | Confident | 194 Ų | 194 | 104 Ų | 104 | 84% | 0.843 | 56% | 0.561 | S | S | * | * | S | Bend | trans | -32.2 | 125.3 | 151.2 | -71.1 | 166.9 | 176.3 | 176.5 | 0 | 105.9 | S40 | K38-S40 WeakPolarHBondContact O-CA 3.07Å; K38-S40 PolarHBondContact O-N 3.15Å |
| 39 | E | 61.8 | Low | 77.4 | Confident | 141 Ų | 141 | 106.8 Ų | 106.8 | 66% | 0.659 | 56% | 0.563 | S | S | * | * | | | trans | -43.8 | 101 | 166.2 | -72.2 | 177.4 | 177 | 0 | 0 | 104.8 | K37 I41 | K37-E39 PolarHBondContact O-N 3.16Å; K37-E39 VanDerWaalsContact O-N 3.11Å; E39-I41 PolarHBondContact O-N 2.93Å |
| 40 | S | 72.4 | Confident | 77.6 | Confident | 79 Ų | 79 | 107.9 Ų | 107.9 | 55% | 0.552 | 58% | 0.577 | S | S | * | * | | | trans | -78.2 | 89.6 | -170.7 | 54.5 | 0 | 0 | 0 | 0 | 101.1 | K38 L42 | K38-S40 WeakPolarHBondContact O-CA 3.07Å; K38-S40 PolarHBondContact O-N 3.15Å; S40-L42 WeakPolarHBondContact O-CG 3.41Å; S40-L42 PolarHBondContact O-N 2.98Å |
| 41 | I | 87.2 | Confident | 78.3 | Confident | 85 Ų | 85 | 106.4 Ų | 106.4 | 44% | 0.436 | 56% | 0.56 | S | S | . | * | | | trans | -55.6 | 111.6 | 177.8 | -62.3 | 179.1 | 0 | 0 | 0 | 104.4 | E39 H43 | E39-I41 PolarHBondContact O-N 2.93Å; I41-H43 PolarHBondContact O-CE1 2.83Å; I41-H43 PolarHBondContact O-ND1 2.9Å |
| 42 | L | 90.8 | Very high | 79.4 | Confident | 53 Ų | 53 | 114.1 Ų | 114.1 | 28% | 0.277 | 58% | 0.578 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -84.7 | 122.9 | -176.5 | -63.4 | 174.3 | 0 | 0 | 0 | 106.8 | S40 S50 Y51 S54 L57 | S40-L42 WeakPolarHBondContact O-CG 3.41Å; S40-L42 PolarHBondContact O-N 2.98Å; L42-S50 CarbonylContact O-C 3.52Å; L42-S50 WeakPolarHBondContact O-CA 3.21Å; L42-Y51 PolarHBondContact N-O 2.88Å; L42-Y51 PolarHBondContact O-N 3.14Å; L42-S54 VanDerWaalsContact CD1-CA 3.4Å; L42-L57 HydrophobicContact CB-CB 4.34Å; L42-L57 HydrophobicContact CB-CD2 3.8Å; L42-L57 HydrophobicContact CD1-CD2 4.43Å |
| 43 | H | 93.4 | Very high | 80.9 | Confident | 108 Ų | 108 | 113 Ų | 113 | 50% | 0.5 | 57% | 0.569 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -102.1 | 137.5 | -179 | -58.5 | 83.8 | 0 | 0 | 0 | 109.6 | I41 H45 K49 | I41-H43 PolarHBondContact O-CE1 2.83Å; I41-H43 PolarHBondContact O-ND1 2.9Å; H43-H45 PolarHBondContact O-N 3.43Å; H43-K49 CarbonylContact C-O 3.54Å; H43-K49 VanDerWaalsContact CA-O 3.28Å; H43-K49 WeakPolarHBondContact CA-O 3.48Å |
| 44 | C | 94.7 | Very high | 82.3 | Confident | 1 Ų | 1 | 108.1 Ų | 108.1 | 1% | 0.007 | 56% | 0.557 | C | S | . | * | P | Polyproline II helix | trans | -72.4 | 124.4 | 169.8 | 178.5 | 0 | 0 | 0 | 0 | 109.8 | C46 C47 N48 K49 L57 H60 H66 | C44-C46 PolarHBondContact O-N 3.07Å; C44-C46 PolarHBondContact SG-N 3.3Å; C44-C47 PolarHBondContact O-N 2.74Å; C44-N48 WeakPolarHBondContact O-CA 3.38Å; C44-N48 PolarHBondContact O-N 3.11Å; C44-K49 PolarHBondContact N-O 3.38Å; C44-L57 HydrophobicContact CB-CD1 3.81Å; C44-H60 WeakPolarHBondContact CB-NE2 3.46Å; C44-H60 PolarHBondContact SG-NE2 3.34Å; C44-H66 PolarHBondContact SG-CD2 2.85Å |
| 45 | H | 91.1 | Very high | 83.9 | Confident | 177 Ų | 177 | 106.5 Ų | 106.5 | 82% | 0.819 | 55% | 0.549 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -62.4 | -25.2 | 179.7 | -166.7 | -73.7 | 0 | 0 | 0 | 113.5 | H43 | H43-H45 PolarHBondContact O-N 3.43Š|
| 46 | C | 94.2 | Very high | 85.7 | Confident | 72 Ų | 72 | 98 Ų | 98 | 49% | 0.486 | 52% | 0.518 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -85.1 | -29.9 | -177.6 | -56.6 | 0 | 0 | 0 | 0 | 113.5 | C44 H66 | C44-C46 PolarHBondContact O-N 3.07Å; C44-C46 PolarHBondContact SG-N 3.3Å; C46-H66 HydrophobicContact CB-CB 4.2Å; C46-H66 WeakPolarHBondContact CB-ND1 3.46Å |
| 47 | C | 95.5 | Very high | 87.4 | Confident | 48 Ų | 48 | 95 Ų | 95 | 32% | 0.324 | 49% | 0.489 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -135.2 | 3.4 | -173.2 | 71.8 | 0 | 0 | 0 | 0 | 115 | C44 K49 H60 | C44-C47 PolarHBondContact O-N 2.74Å; C47-K49 PolarHBondContact O-N 3.25Å; C47-K49 VanDerWaalsContact SG-CG 3.57Å; C47-H60 VanDerWaalsContact SG-CE1 3.51Å; C47-H60 PolarHBondContact SG-NE2 2.62Å |
| 48 | N | 92.8 | Very high | 89.1 | Confident | 124 Ų | 124 | 92.6 Ų | 92.6 | 66% | 0.663 | 48% | 0.479 | S | S | * | . | | | trans | 53.7 | 16.8 | -178.4 | -65.4 | -40.3 | 0 | 0 | 0 | 115.5 | C44 | C44-N48 WeakPolarHBondContact O-CA 3.38Å; C44-N48 PolarHBondContact O-N 3.11Å |
| 49 | K | 95.5 | Very high | 90.8 | Very high | 117 Ų | 117 | 87.1 Ų | 87.1 | 51% | 0.509 | 47% | 0.465 | S | S | . | . | | | trans | -67.5 | 140 | 172.3 | -73.3 | -179.6 | -173.2 | -66.9 | 0 | 110.5 | H43 C44 C47 Y51 | H43-K49 CarbonylContact C-O 3.54Å; H43-K49 VanDerWaalsContact CA-O 3.28Å; H43-K49 WeakPolarHBondContact CA-O 3.48Å; C44-K49 PolarHBondContact N-O 3.38Å; C47-K49 PolarHBondContact O-N 3.25Å; C47-K49 VanDerWaalsContact SG-CG 3.57Å; K49-Y51 HydrophobicContact CB-CE2 3.73Å; K49-Y51 WeakPolarHBondContact O-CD2 3.48Å; K49-Y51 WeakPolarHBondContact O-CE2 3.41Å |
| 50 | S | 94.1 | Very high | 92.5 | Very high | 73 Ų | 73 | 81.1 Ų | 81.1 | 51% | 0.51 | 44% | 0.437 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -108.5 | 134.7 | -168.1 | 77.1 | 0 | 0 | 0 | 0 | 110.5 | L42 | L42-S50 CarbonylContact O-C 3.52Å; L42-S50 WeakPolarHBondContact O-CA 3.21Å |
| 51 | Y | 94.9 | Very high | 93.5 | Very high | 50 Ų | 50 | 78.3 Ų | 78.3 | 20% | 0.196 | 42% | 0.415 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -128.8 | 138.4 | -172.7 | -65.6 | -88.3 | 0 | 0 | 0 | 110.8 | L42 K49 L57 H60 | L42-Y51 PolarHBondContact N-O 2.88Å; L42-Y51 PolarHBondContact O-N 3.14Å; K49-Y51 HydrophobicContact CB-CE2 3.73Å; K49-Y51 WeakPolarHBondContact O-CD2 3.48Å; K49-Y51 WeakPolarHBondContact O-CE2 3.41Å; Y51-L57 HydrophobicContact CD2-CB 4.09Å; Y51-L57 HydrophobicContact CD2-CD1 3.7Å; Y51-L57 HydrophobicContact CE2-CD1 4.01Å; Y51-L57 HydrophobicContact CG-CB 4.17Å; Y51-H60 HydrophobicContact CE1-CB 3.91Å; Y51-H60 HydrophobicContact CE2-CB 3.99Å; Y51-H60 AromaticContact CE2-CD2 3.7Å; Y51-H60 AromaticContact CE2-CG 3.81Å; Y51-H60 VanDerWaalsContact CZ-CB 3.46Å; Y51-H60 AromaticContact CZ-CD2 3.84Å; Y51-H60 AromaticContact CZ-CG 3.46Å; Y51-H60 VanDerWaalsContact CZ-CG 3.46Å; Y51-H60 AromaticContact CZ-ND1 3.99Å; Y51-H60 VanDerWaalsContact OH-CB 3.32Å; Y51-H60 WeakPolarHBondContact OH-CB 3.38Å; Y51-H60 PolarHBondContact OH-ND1 3.04Å |
| 52 | R | 91.2 | Very high | 93.9 | Very high | 214 Ų | 214 | 82.7 Ų | 82.7 | 81% | 0.808 | 43% | 0.431 | S | S | * | . | S | Bend | trans | -79 | -18.9 | 176.9 | -67.9 | -167.9 | 173.9 | -172.2 | -2 | 113.6 | | |
| 53 | T | 92.5 | Very high | 94.1 | Very high | 73 Ų | 73 | 84.1 Ų | 84.1 | 45% | 0.448 | 45% | 0.446 | S | S | . | . | S | Bend | trans | -131.7 | 145.6 | -176.8 | 58.8 | 0 | 0 | 0 | 0 | 110.8 | S55 G56 L57 | T53-S55 VanDerWaalsContact C-N 3.25Å; T53-S55 PolarHBondContact O-N 3.31Å; T53-S55 PolarHBondContact OG1-OG 2.97Å; T53-G56 PolarHBondContact O-N 2.98Å; T53-G56 PolarHBondContact OG1-N 2.62Å; T53-L57 PolarHBondContact O-N 3.4Å |
| 54 | S | 91.8 | Very high | 94 | Very high | 75 Ų | 75 | 85.4 Ų | 85.4 | 52% | 0.524 | 45% | 0.45 | S | S | . | . | H | α-helix | trans | -64 | -31.3 | 174.6 | 56.3 | 0 | 0 | 0 | 0 | 112.6 | L42 K58 | L42-S54 VanDerWaalsContact CD1-CA 3.4Å; S54-K58 WeakPolarHBondContact O-CB 3.42Å; S54-K58 WeakPolarHBondContact O-CG 3.48Å; S54-K58 PolarHBondContact O-N 2.68Å |
| 55 | S | 94.3 | Very high | 93.7 | Very high | 79 Ų | 79 | 92.4 Ų | 92.4 | 55% | 0.552 | 49% | 0.487 | S | S | * | . | H | α-helix | trans | -63.8 | -40.3 | 172.4 | 52.7 | 0 | 0 | 0 | 0 | 112.3 | T53 K58 S59 | T53-S55 VanDerWaalsContact C-N 3.25Å; T53-S55 PolarHBondContact O-N 3.31Å; T53-S55 PolarHBondContact OG1-OG 2.97Å; S55-K58 PolarHBondContact O-N 3.44Å; S55-S59 WeakPolarHBondContact O-CB 3.39Å; S55-S59 PolarHBondContact O-N 3.06Å |
| 56 | G | 95 | Very high | 93.5 | Very high | 21 Ų | 21 | 86.2 Ų | 86.2 | 22% | 0.216 | 46% | 0.458 | C | S | . | . | H | α-helix | trans | -62.3 | -46.7 | 176.1 | 0 | 0 | 0 | 0 | 0 | 112.3 | T53 K58 S59 H60 | T53-G56 PolarHBondContact O-N 2.98Å; T53-G56 PolarHBondContact OG1-N 2.62Å; G56-K58 PolarHBondContact O-N 2.87Å; G56-S59 PolarHBondContact O-N 2.73Å; G56-H60 WeakPolarHBondContact O-CB 3.29Å; G56-H60 PolarHBondContact O-N 2.85Å |
| 57 | L | 94.6 | Very high | 92.9 | Very high | 28 Ų | 28 | 91 Ų | 91 | 15% | 0.147 | 47% | 0.474 | C | S | . | . | H | α-helix | trans | -62.1 | -44 | 175.3 | -179.8 | 64.9 | 0 | 0 | 0 | 111.5 | L42 C44 Y51 T53 S59 H60 M61 | L42-L57 HydrophobicContact CB-CB 4.34Å; L42-L57 HydrophobicContact CB-CD2 3.8Å; L42-L57 HydrophobicContact CD1-CD2 4.43Å; C44-L57 HydrophobicContact CB-CD1 3.81Å; Y51-L57 HydrophobicContact CD2-CB 4.09Å; Y51-L57 HydrophobicContact CD2-CD1 3.7Å; Y51-L57 HydrophobicContact CE2-CD1 4.01Å; Y51-L57 HydrophobicContact CG-CB 4.17Å; T53-L57 PolarHBondContact O-N 3.4Å; L57-S59 PolarHBondContact O-N 3.26Å; L57-H60 WeakPolarHBondContact O-CB 3.35Å; L57-H60 PolarHBondContact O-N 3.07Å; L57-M61 HydrophobicContact CD1-CG 4.26Å; L57-M61 HydrophobicContact CD1-SD 4.3Å; L57-M61 HydrophobicContact CG-CG 4.48Å; L57-M61 HydrophobicContact CG-SD 4.16Å; L57-M61 WeakPolarHBondContact O-CG 3.36Å; L57-M61 PolarHBondContact O-N 2.94Å |
| 58 | K | 93.8 | Very high | 91.6 | Very high | 133 Ų | 133 | 92.6 Ų | 92.6 | 58% | 0.578 | 48% | 0.477 | S | S | * | . | H | α-helix | trans | -60.9 | -45.4 | 178.9 | -76.1 | -179.8 | 179.4 | -175 | 0 | 113 | S54 S55 G56 H60 M61 K62 M68 | S54-K58 WeakPolarHBondContact O-CB 3.42Å; S54-K58 WeakPolarHBondContact O-CG 3.48Å; S54-K58 PolarHBondContact O-N 2.68Å; S55-K58 PolarHBondContact O-N 3.44Å; G56-K58 PolarHBondContact O-N 2.87Å; K58-H60 VanDerWaalsContact C-N 3.33Å; K58-M61 PolarHBondContact O-N 3.18Å; K58-K62 WeakPolarHBondContact O-CB 3.45Å; K58-K62 PolarHBondContact O-N 3.01Å; K58-M68 HydrophobicContact CB-CE 4.08Å; K58-M68 HydrophobicContact CG-CE 3.85Å |
| 59 | S | 95.6 | Very high | 90.3 | Very high | 79 Ų | 79 | 91.5 Ų | 91.5 | 55% | 0.552 | 49% | 0.486 | S | S | * | . | H | α-helix | trans | -64.6 | -39.2 | 177.3 | -172.7 | 0 | 0 | 0 | 0 | 111.8 | S55 G56 L57 K62 S63 | S55-S59 WeakPolarHBondContact O-CB 3.39Å; S55-S59 PolarHBondContact O-N 3.06Å; G56-S59 PolarHBondContact O-N 2.73Å; L57-S59 PolarHBondContact O-N 3.26Å; S59-K62 PolarHBondContact O-N 2.79Å; S59-S63 WeakPolarHBondContact O-CB 3.47Å; S59-S63 PolarHBondContact O-N 3.46Å; S59-S63 PolarHBondContact O-OG 3.24Å |
| 60 | H | 96 | Very high | 88.5 | Confident | 15 Ų | 15 | 90.4 Ų | 90.4 | 7% | 0.069 | 49% | 0.493 | C | S | . | . | H | α-helix | trans | -61.1 | -46.6 | 174.4 | 167.7 | 65.4 | 0 | 0 | 0 | 112.6 | C44 C47 Y51 G56 L57 K58 K62 S63 K64 H66 | C44-H60 WeakPolarHBondContact CB-NE2 3.46Å; C44-H60 PolarHBondContact SG-NE2 3.34Å; C47-H60 VanDerWaalsContact SG-CE1 3.51Å; C47-H60 PolarHBondContact SG-NE2 2.62Å; Y51-H60 HydrophobicContact CE1-CB 3.91Å; Y51-H60 HydrophobicContact CE2-CB 3.99Å; Y51-H60 AromaticContact CE2-CD2 3.7Å; Y51-H60 AromaticContact CE2-CG 3.81Å; Y51-H60 VanDerWaalsContact CZ-CB 3.46Å; Y51-H60 AromaticContact CZ-CD2 3.84Å; Y51-H60 AromaticContact CZ-CG 3.46Å; Y51-H60 VanDerWaalsContact CZ-CG 3.46Å; Y51-H60 AromaticContact CZ-ND1 3.99Å; Y51-H60 VanDerWaalsContact OH-CB 3.32Å; Y51-H60 WeakPolarHBondContact OH-CB 3.38Å; Y51-H60 PolarHBondContact OH-ND1 3.04Å; G56-H60 WeakPolarHBondContact O-CB 3.29Å; G56-H60 PolarHBondContact O-N 2.85Å; L57-H60 WeakPolarHBondContact O-CB 3.35Å; L57-H60 PolarHBondContact O-N 3.07Å; K58-H60 VanDerWaalsContact C-N 3.33Å; H60-K62 VanDerWaalsContact C-N 3.34Å; H60-K62 PolarHBondContact O-N 3.37Å; H60-S63 WeakPolarHBondContact CA-OG 3.49Å; H60-S63 PolarHBondContact O-N 3.24Å; H60-S63 PolarHBondContact O-OG 3.04Å; H60-K64 WeakPolarHBondContact O-CB 3.34Å; H60-K64 PolarHBondContact O-N 3.35Å; H60-H66 AromaticContact CE1-CD2 3.96Å; H60-H66 AromaticContact NE2-CD2 3.5Å; H60-H66 PolarHBondContact NE2-CD2 3.03Å; H60-H66 AromaticContact NE2-NE2 3.92Å |
| 61 | M | 94.7 | Very high | 86.8 | Confident | 19 Ų | 19 | 90.3 Ų | 90.3 | 9% | 0.094 | 50% | 0.503 | C | S | . | . | H | α-helix | trans | -64.7 | -40.8 | 179.5 | -67.7 | -175.8 | 78.3 | 0 | 0 | 111.8 | L57 K58 N65 H66 Q67 M68 | L57-M61 HydrophobicContact CD1-CG 4.26Å; L57-M61 HydrophobicContact CD1-SD 4.3Å; L57-M61 HydrophobicContact CG-CG 4.48Å; L57-M61 HydrophobicContact CG-SD 4.16Å; L57-M61 WeakPolarHBondContact O-CG 3.36Å; L57-M61 PolarHBondContact O-N 2.94Å; K58-M61 PolarHBondContact O-N 3.18Å; M61-N65 PolarHBondContact O-N 3.38Å; M61-H66 HydrophobicContact CB-CB 4.29Å; M61-H66 HydrophobicContact CE-CB 4.33Å; M61-H66 HydrophobicContact CG-CB 4.3Å; M61-H66 PolarHBondContact O-N 2.88Å; M61-Q67 WeakPolarHBondContact CE-O 3.34Å; M61-M68 HydrophobicContact CB-CE 3.54Å; M61-M68 VanDerWaalsContact CE-CA 3.42Å; M61-M68 HydrophobicContact CE-CB 4.2Å; M61-M68 HydrophobicContact CE-CE 4.45Å; M61-M68 HydrophobicContact CE-CG 3.9Å; M61-M68 HydrophobicContact CE-SD 4.05Å; M61-M68 HydrophobicContact CG-CE 4.08Å; M61-M68 HydrophobicContact SD-CE 3.6Å; M61-M68 HydrophobicContact SD-CG 4.22Å; M61-M68 HydrophobicContact SD-SD 3.63Å; M61-M68 VanDerWaalsContact SD-SD 3.63Å |
| 62 | K | 94.5 | Very high | 84.7 | Confident | 178 Ų | 178 | 94.1 Ų | 94.1 | 77% | 0.774 | 53% | 0.531 | S | S | * | . | H | α-helix | trans | -63.5 | -42.7 | 175.7 | -170.9 | 173.8 | -178 | 178.3 | 0 | 112.6 | K58 S59 H60 | K58-K62 WeakPolarHBondContact O-CB 3.45Å; K58-K62 PolarHBondContact O-N 3.01Å; S59-K62 PolarHBondContact O-N 2.79Å; H60-K62 VanDerWaalsContact C-N 3.34Å; H60-K62 PolarHBondContact O-N 3.37Å |
| 63 | S | 95 | Very high | 82.8 | Confident | 83 Ų | 83 | 95 Ų | 95 | 58% | 0.58 | 54% | 0.535 | S | S | * | . | H | α-helix | trans | -74.1 | -31.6 | -178 | 54.4 | 0 | 0 | 0 | 0 | 113.8 | S59 H60 | S59-S63 WeakPolarHBondContact O-CB 3.47Å; S59-S63 PolarHBondContact O-N 3.46Å; S59-S63 PolarHBondContact O-OG 3.24Å; H60-S63 WeakPolarHBondContact CA-OG 3.49Å; H60-S63 PolarHBondContact O-N 3.24Å; H60-S63 PolarHBondContact O-OG 3.04Å |
| 64 | K | 91.8 | Very high | 80.8 | Confident | 134 Ų | 134 | 94.6 Ų | 94.6 | 58% | 0.583 | 55% | 0.545 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -93.7 | 4.6 | 179.1 | -70.9 | -67.9 | -174.1 | 179.3 | 0 | 114 | H60 H66 | H60-K64 WeakPolarHBondContact O-CB 3.34Å; H60-K64 PolarHBondContact O-N 3.35Å; K64-H66 PolarHBondContact O-N 3.43Å; K64-H66 VanDerWaalsContact O-N 3.16Å |
| 65 | N | 88.4 | Confident | 79.1 | Confident | 149 Ų | 149 | 100.2 Ų | 100.2 | 80% | 0.797 | 56% | 0.563 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 49.7 | 33.7 | -170.6 | -68.5 | -64.3 | 0 | 0 | 0 | 112.4 | M61 Q67 | M61-N65 PolarHBondContact O-N 3.38Å; N65-Q67 PolarHBondContact O-N 2.95Å |
| 66 | H | 88 | Confident | 77.1 | Confident | 46 Ų | 46 | 99.2 Ų | 99.2 | 21% | 0.213 | 57% | 0.565 | C | S | . | * | P | Polyproline II helix | trans | -73.9 | 117 | 170.2 | -67.8 | -30.8 | 0 | 0 | 0 | 107 | C44 C46 H60 M61 K64 M68 | C44-H66 PolarHBondContact SG-CD2 2.85Å; C46-H66 HydrophobicContact CB-CB 4.2Å; C46-H66 WeakPolarHBondContact CB-ND1 3.46Å; H60-H66 AromaticContact CE1-CD2 3.96Å; H60-H66 AromaticContact NE2-CD2 3.5Å; H60-H66 PolarHBondContact NE2-CD2 3.03Å; H60-H66 AromaticContact NE2-NE2 3.92Å; M61-H66 HydrophobicContact CB-CB 4.29Å; M61-H66 HydrophobicContact CE-CB 4.33Å; M61-H66 HydrophobicContact CG-CB 4.3Å; M61-H66 PolarHBondContact O-N 2.88Å; K64-H66 PolarHBondContact O-N 3.43Å; K64-H66 VanDerWaalsContact O-N 3.16Å; H66-M68 PolarHBondContact O-N 2.74Å; H66-M68 VanDerWaalsContact O-N 3.08Å |
| 67 | Q | 80.7 | Confident | 75.3 | Confident | 174 Ų | 174 | 105.5 Ų | 105.5 | 81% | 0.813 | 59% | 0.594 | S | S | * | * | P | Polyproline II helix | trans | -58.2 | 120.5 | 176.4 | -142 | 173.8 | 46 | 0 | 0 | 106.9 | M61 N65 A69 | M61-Q67 WeakPolarHBondContact CE-O 3.34Å; N65-Q67 PolarHBondContact O-N 2.95Å; Q67-A69 PolarHBondContact O-N 3.37Å; Q67-A69 VanDerWaalsContact O-N 3.14Å |
| 68 | M | 67.5 | Low | 73.3 | Confident | 80 Ų | 80 | 112 Ų | 112 | 39% | 0.394 | 63% | 0.628 | S | S | . | * | P | Polyproline II helix | trans | -56.1 | 125 | 162.1 | -64.8 | -104.6 | 174.1 | 0 | 0 | 104.3 | K58 M61 H66 S70 | K58-M68 HydrophobicContact CB-CE 4.08Å; K58-M68 HydrophobicContact CG-CE 3.85Å; M61-M68 HydrophobicContact CB-CE 3.54Å; M61-M68 VanDerWaalsContact CE-CA 3.42Å; M61-M68 HydrophobicContact CE-CB 4.2Å; M61-M68 HydrophobicContact CE-CE 4.45Å; M61-M68 HydrophobicContact CE-CG 3.9Å; M61-M68 HydrophobicContact CE-SD 4.05Å; M61-M68 HydrophobicContact CG-CE 4.08Å; M61-M68 HydrophobicContact SD-CE 3.6Å; M61-M68 HydrophobicContact SD-CG 4.22Å; M61-M68 HydrophobicContact SD-SD 3.63Å; M61-M68 VanDerWaalsContact SD-SD 3.63Å; H66-M68 PolarHBondContact O-N 2.74Å; H66-M68 VanDerWaalsContact O-N 3.08Å; M68-S70 PolarHBondContact O-N 3.33Å |
| 69 | A | 65.3 | Low | 71.1 | Confident | 102 Ų | 102 | 109.2 Ų | 109.2 | 84% | 0.843 | 64% | 0.636 | S | S | * | * | | | trans | -62.9 | 70.8 | 150.1 | 0 | 0 | 0 | 0 | 0 | 105.4 | Q67 G71 | Q67-A69 PolarHBondContact O-N 3.37Å; Q67-A69 VanDerWaalsContact O-N 3.14Å; A69-G71 PolarHBondContact O-N 3.38Å |
| 70 | S | 59.7 | Low | 68.6 | Low | 94 Ų | 94 | 111.1 Ų | 111.1 | 66% | 0.657 | 65% | 0.649 | S | S | * | * | | | trans | -52.7 | 106.1 | 158.9 | -78 | 0 | 0 | 0 | 0 | 101.7 | M68 V72 | M68-S70 PolarHBondContact O-N 3.33Å; S70-V72 PolarHBondContact O-N 3.12Å |
| 71 | G | 56.9 | Low | 66.5 | Low | 70 Ų | 70 | 118 Ų | 118 | 72% | 0.722 | 69% | 0.685 | S | S | * | * | | | trans | -39.7 | 113.6 | 178.4 | 0 | 0 | 0 | 0 | 0 | 106.2 | A69 R73 | A69-G71 PolarHBondContact O-N 3.38Å; G71-R73 VanDerWaalsContact C-N 3.26Å; G71-R73 PolarHBondContact O-N 3.45Å |
| 72 | V | 52.1 | Low | 64.3 | Low | 130 Ų | 130 | 123.8 Ų | 123.8 | 79% | 0.788 | 72% | 0.716 | S | S | * | * | | | trans | -49.4 | 105 | 175.6 | 172.3 | 0 | 0 | 0 | 0 | 103.5 | S70 G74 | S70-V72 PolarHBondContact O-N 3.12Å; V72-G74 PolarHBondContact O-N 2.81Å |
| 73 | R | 51.1 | Low | 62.3 | Low | 233 Ų | 233 | 125 Ų | 125 | 88% | 0.879 | 72% | 0.722 | S | S | * | * | | | trans | -56 | 96.6 | 147.1 | -99.2 | -173 | 174.4 | -125.2 | 0.4 | 101.4 | G71 E75 | G71-R73 VanDerWaalsContact C-N 3.26Å; G71-R73 PolarHBondContact O-N 3.45Å; R73-E75 PolarHBondContact O-N 3.36Å |
| 74 | G | 48.9 | Very low | 60.2 | Low | 64 Ų | 64 | 126.1 Ų | 126.1 | 66% | 0.66 | 73% | 0.73 | S | S | * | * | | | trans | -63.6 | 81.6 | 167.8 | 0 | 0 | 0 | 0 | 0 | 105.9 | V72 G76 | V72-G74 PolarHBondContact O-N 2.81Å; G74-G76 PolarHBondContact O-N 2.95Å; G74-G76 VanDerWaalsContact O-N 3.16Å |
| 75 | E | 56.9 | Low | 58.5 | Low | 194 Ų | 194 | 128.6 Ų | 128.6 | 91% | 0.907 | 74% | 0.744 | S | S | * | * | | | trans | -79.1 | 67 | 148.2 | -152.7 | 176.9 | 115.6 | 0 | 0 | 104.7 | R73 | R73-E75 PolarHBondContact O-N 3.36Š|
| 76 | G | 52.1 | Low | 57 | Low | 58 Ų | 58 | 126.8 Ų | 126.8 | 60% | 0.598 | 74% | 0.743 | S | S | * | * | | | trans | -122.9 | 77.7 | 176.3 | 0 | 0 | 0 | 0 | 0 | 105.1 | G74 | G74-G76 PolarHBondContact O-N 2.95Å; G74-G76 VanDerWaalsContact O-N 3.16Å |
| 77 | D | 58.1 | Low | 55.4 | Low | 153 Ų | 153 | 128.7 Ų | 128.7 | 82% | 0.818 | 78% | 0.775 | S | S | * | * | | | trans | -44.2 | 144.3 | 153.5 | -167.3 | 13.5 | 0 | 0 | 0 | 108.3 | | |
| 78 | L | 52 | Low | 54.4 | Low | 164 Ų | 164 | 126 Ų | 126 | 86% | 0.859 | 77% | 0.765 | S | S | * | * | | | trans | 92.2 | 98.9 | -172.8 | -46 | 176.4 | 0 | 0 | 0 | 116.9 | | |
| 79 | G | 46.9 | Very low | 53.9 | Low | 74 Ų | 74 | 128.4 Ų | 128.4 | 76% | 0.763 | 78% | 0.779 | S | S | * | * | | | trans | 126.8 | 86.1 | 141.2 | 0 | 0 | 0 | 0 | 0 | 116.4 | L81 | G79-L81 PolarHBondContact O-N 2.77Š|
| 80 | C | 45 | Very low | 54.1 | Low | 120 Ų | 120 | 132.5 Ų | 132.5 | 81% | 0.811 | 77% | 0.773 | S | S | * | * | | | trans | -32.9 | 114.3 | 165.6 | -52.1 | 0 | 0 | 0 | 0 | 114.6 | | |
| 81 | L | 51.7 | Low | 53.8 | Low | 158 Ų | 158 | 136.7 Ų | 136.7 | 83% | 0.827 | 78% | 0.782 | S | S | * | * | | | trans | -132.2 | 105.7 | 150.5 | -71.5 | 178.8 | 0 | 0 | 0 | 108.4 | G79 F83 | G79-L81 PolarHBondContact O-N 2.77Å; L81-F83 PolarHBondContact O-N 2.94Å |
| 82 | N | 47.4 | Very low | 53.6 | Low | 142 Ų | 142 | 137.3 Ų | 137.3 | 76% | 0.759 | 78% | 0.78 | S | S | * | * | | | trans | -60.5 | 116.5 | 175 | -71.4 | -44.7 | 0 | 0 | 0 | 110.7 | | |
| 83 | F | 53.2 | Low | 53.6 | Low | 202 Ų | 202 | 136.9 Ų | 136.9 | 89% | 0.886 | 77% | 0.772 | S | S | * | * | | | trans | -128.5 | 82 | 150.2 | -81.5 | -82.8 | 0 | 0 | 0 | 107.7 | L81 E85 | L81-F83 PolarHBondContact O-N 2.94Å; F83-E85 PolarHBondContact O-N 3.05Å |
| 84 | S | 51 | Low | 53.5 | Low | 107 Ų | 107 | 131 Ų | 131 | 75% | 0.748 | 77% | 0.766 | S | S | * | * | | | trans | -65.8 | 114.2 | 161.5 | -45.9 | 0 | 0 | 0 | 0 | 107.7 | | |
| 85 | E | 55.6 | Low | 53.5 | Low | 187 Ų | 187 | 135.8 Ų | 135.8 | 87% | 0.874 | 78% | 0.776 | S | S | * | * | | | trans | 176.8 | 87.8 | 141.7 | -151 | 161.1 | 108.4 | 0 | 0 | 110.9 | F83 | F83-E85 PolarHBondContact O-N 3.05Š|
| 86 | S | 57.6 | Low | 53.1 | Low | 111 Ų | 111 | 131.4 Ų | 131.4 | 78% | 0.776 | 77% | 0.767 | S | S | * | * | | | trans | 161.6 | 97.4 | 141.9 | 46.4 | 0 | 0 | 0 | 0 | 109.2 | I88 | S86-I88 PolarHBondContact O-N 3.23Š|
| 87 | G | 53.3 | Low | 52.9 | Low | 86 Ų | 86 | 134 Ų | 134 | 89% | 0.887 | 78% | 0.776 | S | S | * | * | | | trans | -70.5 | 95.6 | 178.9 | 0 | 0 | 0 | 0 | 0 | 112 | | |
| 88 | I | 60.3 | Low | 52.8 | Low | 117 Ų | 117 | 135.3 Ų | 135.3 | 60% | 0.6 | 78% | 0.782 | S | S | * | * | | | trans | -130.7 | 96.1 | 162.1 | -50.8 | 170.8 | 0 | 0 | 0 | 107.3 | S86 W90 | S86-I88 PolarHBondContact O-N 3.23Å; I88-W90 HydrophobicContact CG2-CD2 4.33Å; I88-W90 HydrophobicContact CG2-CG 4.39Å; I88-W90 HydrophobicContact CG2-CZ2 4.1Å; I88-W90 VanDerWaalsContact CG2-NE1 3.25Å; I88-W90 PolarHBondContact O-N 3.02Å |
| 89 | D | 57.3 | Low | 52.6 | Low | 130 Ų | 130 | 131 Ų | 131 | 70% | 0.695 | 78% | 0.777 | S | S | * | * | | | trans | -76.5 | 111.7 | 170.7 | -173.5 | 0.4 | 0 | 0 | 0 | 109 | H91 | D89-H91 WeakPolarHBondContact OD1-CB 3.49Å; D89-H91 IonicContact OD1-CD2 3.85Å; D89-H91 PolarHBondContact OD1-N 2.99Å |
| 90 | W | 68.7 | Low | 53.4 | Low | 188 Ų | 188 | 133.1 Ų | 133.1 | 71% | 0.712 | 78% | 0.78 | S | S | * | * | | | trans | -92.5 | 7.3 | 177.5 | -74.8 | 97.2 | 0 | 0 | 0 | 112.9 | I88 A92 I93 | I88-W90 HydrophobicContact CG2-CD2 4.33Å; I88-W90 HydrophobicContact CG2-CG 4.39Å; I88-W90 HydrophobicContact CG2-CZ2 4.1Å; I88-W90 VanDerWaalsContact CG2-NE1 3.25Å; I88-W90 PolarHBondContact O-N 3.02Å; W90-A92 VanDerWaalsContact C-N 3.3Å; W90-A92 PolarHBondContact O-N 3Å; W90-I93 HydrophobicContact CE3-CD1 4.32Å; W90-I93 HydrophobicContact CZ3-CD1 4.38Å |
| 91 | H | 53.8 | Low | 53.9 | Low | 183 Ų | 183 | 133.1 Ų | 133.1 | 85% | 0.847 | 78% | 0.779 | S | S | * | * | | | trans | -85.9 | 9.1 | -176.5 | -77.4 | -76.7 | 0 | 0 | 0 | 115.5 | D89 | D89-H91 WeakPolarHBondContact OD1-CB 3.49Å; D89-H91 IonicContact OD1-CD2 3.85Å; D89-H91 PolarHBondContact OD1-N 2.99Å |
| 92 | A | 52 | Low | 54 | Low | 83 Ų | 83 | 131.1 Ų | 131.1 | 69% | 0.686 | 78% | 0.778 | S | S | * | * | | | trans | -121.4 | 66.1 | 176.2 | 0 | 0 | 0 | 0 | 0 | 112.5 | W90 | W90-A92 VanDerWaalsContact C-N 3.3Å; W90-A92 PolarHBondContact O-N 3Å |
| 93 | I | 52.6 | Low | 54.6 | Low | 120 Ų | 120 | 130 Ų | 130 | 62% | 0.615 | 78% | 0.782 | S | S | * | * | | | trans | -119.4 | 71.4 | 155.5 | -45.8 | 177.3 | 0 | 0 | 0 | 107.7 | W90 L95 | W90-I93 HydrophobicContact CE3-CD1 4.32Å; W90-I93 HydrophobicContact CZ3-CD1 4.38Å; I93-L95 PolarHBondContact O-N 2.93Å; I93-L95 VanDerWaalsContact O-N 3.14Å |
| 94 | S | 49.1 | Very low | 55.1 | Low | 109 Ų | 109 | 125.8 Ų | 125.8 | 76% | 0.762 | 77% | 0.772 | S | S | * | * | | | trans | -62.4 | 106.1 | 157.6 | -74.2 | 0 | 0 | 0 | 0 | 107.8 | S96 | S94-S96 PolarHBondContact O-N 3.29Š|
| 95 | L | 48.8 | Very low | 55.3 | Low | 165 Ų | 165 | 127.2 Ų | 127.2 | 86% | 0.864 | 77% | 0.771 | S | S | * | * | | | trans | -69.8 | 80.9 | 171.5 | -73.9 | 161.8 | 0 | 0 | 0 | 109.2 | I93 | I93-L95 PolarHBondContact O-N 2.93Å; I93-L95 VanDerWaalsContact O-N 3.14Å |
| 96 | S | 48.6 | Very low | 55.1 | Low | 102 Ų | 102 | 123.5 Ų | 123.5 | 71% | 0.713 | 76% | 0.762 | S | S | * | * | | | trans | -88.5 | 105.3 | 166.2 | -63.1 | 0 | 0 | 0 | 0 | 109.3 | S94 | S94-S96 PolarHBondContact O-N 3.29Š|
| 97 | S | 47.3 | Very low | 55.4 | Low | 114 Ų | 114 | 125.9 Ų | 125.9 | 80% | 0.797 | 76% | 0.764 | S | S | * | * | | | trans | 51.7 | 100.5 | 130.3 | -150.9 | 0 | 0 | 0 | 0 | 118.5 | | |
| 98 | L | 56.8 | Low | 55.3 | Low | 179 Ų | 179 | 126.8 Ų | 126.8 | 94% | 0.937 | 76% | 0.755 | S | S | * | * | | | trans | -155.7 | 99.4 | 145.7 | -89.8 | 128.4 | 0 | 0 | 0 | 104.8 | | |
| 99 | G | 48 | Very low | 55.1 | Low | 73 Ų | 73 | 128.9 Ų | 128.9 | 75% | 0.753 | 77% | 0.767 | S | S | * | * | | | | 102.9 | 86.5 | 79 | 0 | 0 | 0 | 0 | 0 | 108.2 | | |
| 100 | S | 62.8 | Low | 54.8 | Low | 120 Ų | 120 | 128.7 Ų | 128.7 | 84% | 0.839 | 77% | 0.77 | S | S | * | * | | | trans | -135.6 | 115.2 | 172 | -70.6 | 0 | 0 | 0 | 0 | 108.1 | | |
| 101 | P | 56.9 | Low | 54.1 | Low | 119 Ų | 119 | 125.1 Ų | 125.1 | 77% | 0.773 | 77% | 0.774 | S | S | * | * | | | trans | -92 | 147.8 | 173.9 | 33 | -28.6 | 0 | 0 | 0 | 112 | | |
| 102 | S | 52.3 | Low | 54 | Low | 117 Ų | 117 | 124.9 Ų | 124.9 | 82% | 0.818 | 77% | 0.773 | S | S | * | * | | | trans | 65.3 | 104.3 | 153.9 | 66 | 0 | 0 | 0 | 0 | 118.4 | | |
| 103 | S | 59.6 | Low | 54 | Low | 119 Ų | 119 | 127.1 Ų | 127.1 | 83% | 0.832 | 78% | 0.778 | S | S | * | * | | | | -166.6 | 139.1 | 102.6 | -154.3 | 0 | 0 | 0 | 0 | 110.9 | | |
| 104 | V | 64.3 | Low | 53.9 | Low | 112 Ų | 112 | 126.9 Ų | 126.9 | 68% | 0.679 | 78% | 0.782 | S | S | * | * | | | trans | -57 | 149.7 | 176 | -60.4 | 0 | 0 | 0 | 0 | 110.8 | | |
| 105 | D | 54.9 | Low | 54.2 | Low | 138 Ų | 138 | 128.6 Ų | 128.6 | 74% | 0.738 | 79% | 0.788 | S | S | * | * | | | | -172.1 | 142.3 | 54.8 | -102.3 | -50 | 0 | 0 | 0 | 110.6 | | |
| 106 | T | 51.9 | Low | 54.3 | Low | 109 Ų | 109 | 124.1 Ų | 124.1 | 67% | 0.669 | 78% | 0.781 | S | S | * | * | | | trans | 58.1 | 105.7 | 135.4 | -31 | 0 | 0 | 0 | 0 | 121.9 | | |
| 107 | L | 64.8 | Low | 54.2 | Low | 160 Ų | 160 | 126.1 Ų | 126.1 | 84% | 0.838 | 79% | 0.789 | S | S | * | * | | | | 165.1 | 137.5 | 103.9 | -84.5 | 174.9 | 0 | 0 | 0 | 112.4 | | |
| 108 | P | 51 | Low | 55 | Low | 106 Ų | 106 | 126.3 Ų | 126.3 | 69% | 0.688 | 79% | 0.791 | S | S | * | * | | | trans | -101.7 | 158.5 | -177.4 | 39 | -31.4 | 0 | 0 | 0 | 112.6 | | |
| 109 | L | 54.8 | Low | 54.5 | Low | 161 Ų | 161 | 125.6 Ų | 125.6 | 84% | 0.843 | 78% | 0.783 | S | S | * | * | | | trans | -177.7 | 96.6 | 147.9 | -118.2 | 75.8 | 0 | 0 | 0 | 108.1 | | |
| 110 | T | 51.6 | Low | 55 | Low | 125 Ų | 125 | 127.8 Ų | 127.8 | 77% | 0.767 | 78% | 0.784 | S | S | * | * | | | | 59.2 | 115.9 | 100.1 | 63.6 | 0 | 0 | 0 | 0 | 116.9 | | |
| 111 | S | 54.5 | Low | 54.3 | Low | 113 Ų | 113 | 129.9 Ų | 129.9 | 79% | 0.79 | 78% | 0.778 | S | S | * | * | | | | 163.4 | 96.5 | 125.2 | -161.7 | 0 | 0 | 0 | 0 | 108.4 | | |
| 112 | Q | 51.6 | Low | 54.3 | Low | 178 Ų | 178 | 135.9 Ų | 135.9 | 83% | 0.832 | 79% | 0.785 | S | S | * | * | | | | 58.2 | 125 | 92.1 | -65.9 | -159.6 | 36.8 | 0 | 0 | 116 | | |
| 113 | V | 52.4 | Low | 53.9 | Low | 130 Ų | 130 | 138.5 Ų | 138.5 | 79% | 0.788 | 78% | 0.784 | S | S | * | * | | | trans | 160.9 | 94 | 143.9 | 159.8 | 0 | 0 | 0 | 0 | 106.1 | | |
| 114 | T | 50.4 | Low | 54 | Low | 115 Ų | 115 | 138.6 Ų | 138.6 | 71% | 0.706 | 79% | 0.785 | S | S | * | * | | | | 48.5 | 125.2 | 93.5 | 58.8 | 0 | 0 | 0 | 0 | 113.1 | | |
| 115 | V | 54.8 | Low | 53.2 | Low | 146 Ų | 146 | 141.2 Ų | 141.2 | 89% | 0.885 | 79% | 0.79 | S | S | * | * | | | | -179.6 | 148.4 | 71.1 | 165.7 | 0 | 0 | 0 | 0 | 107.6 | | |
| 116 | G | 51.3 | Low | 53.1 | Low | 70 Ų | 70 | 141.6 Ų | 141.6 | 72% | 0.722 | 79% | 0.791 | S | S | * | * | | | trans | 137.8 | 76.4 | 145.2 | 0 | 0 | 0 | 0 | 0 | 117.2 | | |
| 117 | T | 45.6 | Very low | 53.5 | Low | 144 Ų | 144 | 141.9 Ų | 141.9 | 88% | 0.883 | 79% | 0.792 | S | S | * | * | | | trans | -89.2 | 135.3 | 173.2 | -28.9 | 0 | 0 | 0 | 0 | 110.8 | | |
| 118 | S | 63.9 | Low | 52.8 | Low | 118 Ų | 118 | 141.2 Ų | 141.2 | 83% | 0.825 | 79% | 0.79 | S | S | * | * | | | trans | -162.4 | 105 | 150.5 | 58.5 | 0 | 0 | 0 | 0 | 111.4 | | |
| 119 | E | 46.2 | Very low | 53 | Low | 164 Ų | 164 | 143.9 Ų | 143.9 | 77% | 0.766 | 80% | 0.798 | S | S | * | * | | | trans | -83.3 | 154.7 | 161 | -111.6 | -138.3 | 96 | 0 | 0 | 110 | K121 | E119-K121 PolarHBondContact OE1-N 3.37Å; E119-K121 VanDerWaalsContact OE1-N 3.07Å |
| 120 | P | 60.2 | Low | 52.9 | Low | 120 Ų | 120 | 139.8 Ų | 139.8 | 78% | 0.779 | 79% | 0.788 | S | S | * | * | | | | -147.1 | 125.2 | 109.4 | 33.2 | -14.9 | 0 | 0 | 0 | 115.5 | | |
| 121 | K | 48.3 | Very low | 53.2 | Low | 164 Ų | 164 | 144.4 Ų | 144.4 | 71% | 0.713 | 79% | 0.791 | S | S | * | * | | | | 43.9 | 109.3 | 109.6 | -166.2 | 169.4 | -173.6 | 170.7 | 0 | 119.1 | E119 | E119-K121 PolarHBondContact OE1-N 3.37Å; E119-K121 VanDerWaalsContact OE1-N 3.07Å |
| 122 | R | 57 | Low | 53.5 | Low | 245 Ų | 245 | 146.5 Ų | 146.5 | 93% | 0.925 | 79% | 0.792 | S | S | * | * | | | trans | 176.6 | 105.6 | 140.3 | -101.6 | 177.6 | 176.2 | 164.4 | 0.8 | 107.1 | | |
| 123 | E | 43.2 | Very low | 53.5 | Low | 171 Ų | 171 | 141.1 Ų | 141.1 | 80% | 0.799 | 78% | 0.784 | S | S | * | * | | | | 59.1 | 93.2 | 61.1 | -158 | 158 | 102.7 | 0 | 0 | 114.9 | | |
| 124 | S | 60.8 | Low | 53.6 | Low | 121 Ų | 121 | 147 Ų | 147 | 85% | 0.846 | 79% | 0.792 | S | S | * | * | | | trans | -171.3 | 91.1 | 151.9 | -94.6 | 0 | 0 | 0 | 0 | 106.2 | | |
| 125 | Q | 48.8 | Very low | 53.9 | Low | 168 Ų | 168 | 149.8 Ų | 149.8 | 79% | 0.785 | 80% | 0.797 | S | S | * | * | | | | 49.6 | 113.2 | 93.4 | -86.4 | -159.4 | 7.6 | 0 | 0 | 116.1 | | |
| 126 | L | 51.1 | Low | 53.8 | Low | 145 Ų | 145 | 150.7 Ų | 150.7 | 76% | 0.759 | 79% | 0.792 | S | S | * | * | | | | 101 | 127.4 | 125.7 | -116.7 | 101.9 | 0 | 0 | 0 | 119.8 | | |
| 127 | V | 62 | Low | 54 | Low | 115 Ų | 115 | 155.4 Ų | 155.4 | 70% | 0.697 | 79% | 0.794 | S | S | * | * | | | trans | 97.3 | 103.8 | 149.5 | -148.5 | 0 | 0 | 0 | 0 | 118.1 | | |
| 128 | D | 49.7 | Very low | 54.1 | Low | 147 Ų | 147 | 156 Ų | 156 | 79% | 0.786 | 79% | 0.787 | S | S | * | * | | | trans | -13.6 | 134.8 | 141.6 | -68.7 | -96.7 | 0 | 0 | 0 | 116 | | |
| 129 | D | 55.2 | Low | 54 | Low | 161 Ų | 161 | 157.9 Ų | 157.9 | 86% | 0.861 | 79% | 0.787 | S | S | * | * | | | | -163.1 | 150.1 | 107.3 | -129.8 | -61.4 | 0 | 0 | 0 | 111.5 | | |
| 130 | A | 52.1 | Low | 53.8 | Low | 76 Ų | 76 | 155.4 Ų | 155.4 | 63% | 0.628 | 78% | 0.783 | S | S | * | * | | | trans | -81.9 | -179.2 | -169.3 | 0 | 0 | 0 | 0 | 0 | 112.4 | | |
| 131 | R | 59 | Low | 53.4 | Low | 221 Ų | 221 | 158 Ų | 158 | 83% | 0.834 | 79% | 0.79 | S | S | * | * | | | trans | 97 | 122.1 | 137.2 | -103.2 | -178.9 | -178.5 | -163.1 | 2 | 118.4 | | |
| 132 | I | 59.4 | Low | 53.4 | Low | 158 Ų | 158 | 155 Ų | 155 | 81% | 0.81 | 79% | 0.786 | S | S | * | * | | | trans | 84.3 | 127.7 | 144.5 | -49.7 | 150.8 | 0 | 0 | 0 | 113.9 | | |
| 133 | G | 52.5 | Low | 53 | Low | 65 Ų | 65 | 151.8 Ų | 151.8 | 67% | 0.67 | 78% | 0.781 | S | S | * | * | | | cis | -170.2 | 148.9 | 9.6 | 0 | 0 | 0 | 0 | 0 | 111.4 | Q135 | G133-Q135 PolarHBondContact O-N 2.81Š|
| 134 | R | 53.6 | Low | 53.4 | Low | 253 Ų | 253 | 152 Ų | 152 | 96% | 0.955 | 79% | 0.786 | S | S | * | * | | | trans | -77.8 | 108.5 | 168.2 | -70.9 | -175.8 | 179.6 | -152.6 | 0.7 | 108.3 | | |
| 135 | Q | 57.3 | Low | 52.7 | Low | 173 Ų | 173 | 156.8 Ų | 156.8 | 81% | 0.808 | 79% | 0.787 | S | S | * | * | | | trans | -86.6 | 113.9 | 165.4 | -76.5 | -172.3 | 7.3 | 0 | 0 | 109.6 | G133 | G133-Q135 PolarHBondContact O-N 2.81Š|
| 136 | Q | 53.5 | Low | 52.6 | Low | 165 Ų | 165 | 159.7 Ų | 159.7 | 77% | 0.771 | 79% | 0.791 | S | S | * | * | | | trans | -67.1 | 118.5 | 166.2 | -68.7 | 174.2 | -19.3 | 0 | 0 | 109 | Q138 | Q136-Q138 PolarHBondContact O-N 3.43Š|
| 137 | H | 54 | Low | 52.4 | Low | 169 Ų | 169 | 161 Ų | 161 | 78% | 0.782 | 80% | 0.798 | S | S | * | * | | | trans | -82.8 | 89 | 161.4 | -78.3 | -78.2 | 0 | 0 | 0 | 108.9 | | |
| 138 | Q | 48.7 | Very low | 52 | Low | 156 Ų | 156 | 160.1 Ų | 160.1 | 73% | 0.729 | 80% | 0.802 | S | S | * | * | | | trans | -71.7 | 114.9 | 155.6 | -77.1 | -169.9 | 47 | 0 | 0 | 107.9 | Q136 | Q136-Q138 PolarHBondContact O-N 3.43Š|
| 139 | L | 61.8 | Low | 51.8 | Low | 158 Ų | 158 | 160.4 Ų | 160.4 | 83% | 0.827 | 80% | 0.804 | S | S | * | * | | | trans | -97.6 | 100 | 164.9 | -74.3 | 173.5 | 0 | 0 | 0 | 108.8 | L141 | L139-L141 PolarHBondContact O-N 3.42Š|
| 140 | T | 42.1 | Very low | 52 | Low | 112 Ų | 112 | 160 Ų | 160 | 69% | 0.687 | 80% | 0.801 | S | S | * | * | | | trans | -58.1 | 116.4 | 165.7 | -28.9 | 0 | 0 | 0 | 0 | 109.3 | | |
| 141 | L | 51.1 | Low | 52.6 | Low | 174 Ų | 174 | 162 Ų | 162 | 91% | 0.911 | 81% | 0.808 | S | S | * | * | | | trans | -116.8 | 79.3 | 171.5 | -140.5 | 120.9 | 0 | 0 | 0 | 108.9 | L139 | L139-L141 PolarHBondContact O-N 3.42Š|
| 142 | T | 49.5 | Very low | 52.8 | Low | 103 Ų | 103 | 157 Ų | 157 | 63% | 0.632 | 80% | 0.804 | S | S | * | * | | | trans | -86.9 | 128.7 | 173.2 | 19.1 | 0 | 0 | 0 | 0 | 110.5 | | |
| 143 | Q | 46.8 | Very low | 52.4 | Low | 177 Ų | 177 | 154.8 Ų | 154.8 | 83% | 0.827 | 80% | 0.803 | S | S | * | * | | | trans | 57.7 | 94.4 | 141.3 | -64.4 | -178.9 | -22.4 | 0 | 0 | 118.5 | | |
| 144 | I | 53.2 | Low | 52.9 | Low | 174 Ų | 174 | 158 Ų | 158 | 89% | 0.892 | 81% | 0.81 | S | S | * | * | | | trans | -133.4 | 87 | 145.2 | -52.8 | 179.5 | 0 | 0 | 0 | 107.8 | | |
| 145 | Y | 45.3 | Very low | 53.1 | Low | 223 Ų | 223 | 156.8 Ų | 156.8 | 88% | 0.875 | 81% | 0.805 | S | S | * | * | | | trans | -105.1 | 148.3 | 160.8 | -101.1 | -91 | 0 | 0 | 0 | 107.8 | | |
| 146 | R | 47.4 | Very low | 52.7 | Low | 228 Ų | 228 | 160.1 Ų | 160.1 | 86% | 0.86 | 81% | 0.81 | S | S | * | * | | | trans | 92.3 | 105.8 | 172.1 | -53.9 | -169.2 | 172.9 | -179.2 | -1.4 | 115.4 | | |
| 147 | L | 46.1 | Very low | 52.9 | Low | 174 Ų | 174 | 160.4 Ų | 160.4 | 91% | 0.911 | 82% | 0.816 | S | S | * | * | | | | -174.5 | 148.2 | 105.2 | -117.2 | 85.2 | 0 | 0 | 0 | 109.9 | | |
| 148 | A | 53.5 | Low | 52.8 | Low | 96 Ų | 96 | 158 Ų | 158 | 79% | 0.793 | 82% | 0.819 | S | S | * | * | | | trans | 111.4 | 78.9 | 155.9 | 0 | 0 | 0 | 0 | 0 | 117.1 | | |
| 149 | D | 45 | Very low | 53.1 | Low | 153 Ų | 153 | 153.8 Ų | 153.8 | 82% | 0.818 | 82% | 0.817 | S | S | * | * | | | trans | -56.9 | 124.4 | 141 | -73 | -71.7 | 0 | 0 | 0 | 111.1 | | |
| 150 | N | 60.7 | Low | 52.9 | Low | 151 Ų | 151 | 154 Ų | 154 | 81% | 0.807 | 82% | 0.819 | S | S | * | * | | | trans | 156.2 | 124.8 | 135 | -92.6 | -71.3 | 0 | 0 | 0 | 111.6 | | |
| 151 | P | 63.4 | Low | 53.6 | Low | 118 Ų | 118 | 159.1 Ų | 159.1 | 77% | 0.766 | 83% | 0.825 | S | S | * | * | | | trans | -96 | 137.8 | 167.9 | 34.4 | -27.7 | 0 | 0 | 0 | 111.5 | | |
| 152 | P | 64.3 | Low | 54.2 | Low | 117 Ų | 117 | 156.3 Ų | 156.3 | 76% | 0.76 | 82% | 0.817 | S | S | * | * | | | trans | -90.5 | 124 | 165.9 | 32.2 | -26.3 | 0 | 0 | 0 | 111.1 | V154 | P152-V154 PolarHBondContact O-N 3.34Š|
| 153 | S | 51.7 | Low | 54.9 | Low | 112 Ų | 112 | 159.4 Ų | 159.4 | 78% | 0.783 | 83% | 0.825 | S | S | * | * | | | trans | -33.4 | 124.1 | 155.2 | 172.2 | 0 | 0 | 0 | 0 | 113.8 | | |
| 154 | V | 61.8 | Low | 56.1 | Low | 133 Ų | 133 | 157.2 Ų | 157.2 | 81% | 0.806 | 82% | 0.823 | S | S | * | * | | | trans | -143.6 | 100 | 155.3 | -137.2 | 0 | 0 | 0 | 0 | 112.2 | P152 | P152-V154 PolarHBondContact O-N 3.34Š|
| 155 | R | 58.1 | Low | 56.8 | Low | 227 Ų | 227 | 154.4 Ų | 154.4 | 86% | 0.857 | 82% | 0.816 | S | S | * | * | | | trans | 21.4 | 121.5 | 141.3 | -68.1 | -180 | 177.9 | 174.6 | -0.6 | 119.9 | | |
| 156 | R | 48.7 | Very low | 57.5 | Low | 243 Ų | 243 | 150.5 Ų | 150.5 | 92% | 0.917 | 82% | 0.816 | S | S | * | * | | | trans | -49.5 | 129.3 | 150.2 | -69.8 | 175.5 | 175.7 | 177.9 | -2.1 | 111.3 | | |
| 157 | L | 58.7 | Low | 58.5 | Low | 170 Ų | 170 | 145.3 Ų | 145.3 | 89% | 0.89 | 81% | 0.814 | S | S | * | * | | | trans | -129.4 | 105.2 | 155.6 | -93 | 162.8 | 0 | 0 | 0 | 108.2 | | |
| 158 | S | 51.2 | Low | 59.2 | Low | 120 Ų | 120 | 141.3 Ų | 141.3 | 84% | 0.839 | 81% | 0.806 | S | S | * | * | | | trans | -66 | 129.1 | 164.1 | -41.6 | 0 | 0 | 0 | 0 | 108.4 | | |
| 159 | G | 54.2 | Low | 59.1 | Low | 67 Ų | 67 | 145.7 Ų | 145.7 | 69% | 0.691 | 81% | 0.81 | S | S | * | * | | | trans | -157.4 | 91.6 | -177.4 | 0 | 0 | 0 | 0 | 0 | 113.3 | | |
| 160 | N | 58.4 | Low | 59.9 | Low | 163 Ų | 163 | 144.2 Ų | 144.2 | 87% | 0.872 | 81% | 0.807 | S | S | * | * | | | trans | 54.1 | 107.4 | 140.1 | -60.4 | -23.9 | 0 | 0 | 0 | 120.2 | | |
| 161 | R | 56.2 | Low | 59.9 | Low | 218 Ų | 218 | 143.7 Ų | 143.7 | 82% | 0.823 | 80% | 0.804 | S | S | * | * | P | Polyproline II helix | trans | -94.4 | 121.7 | 161.9 | 175.3 | -176.4 | -176.1 | -176.3 | 1.2 | 109.4 | | |
| 162 | P | 64.9 | Low | 59.5 | Low | 115 Ų | 115 | 143.9 Ų | 143.9 | 75% | 0.747 | 80% | 0.799 | S | S | * | * | P | Polyproline II helix | trans | -91.3 | 133.3 | 159.9 | -4.6 | 23.6 | 0 | 0 | 0 | 110.4 | | |
| 163 | Q | 63.6 | Low | 58.9 | Low | 169 Ų | 169 | 145.8 Ų | 145.8 | 79% | 0.79 | 80% | 0.803 | S | S | * | * | P | Polyproline II helix | trans | -81.4 | 144 | 167.3 | -66 | -168.3 | 11 | 0 | 0 | 109.9 | | |
| 164 | V | 71.3 | Confident | 59 | Low | 131 Ų | 131 | 143.6 Ų | 143.6 | 79% | 0.794 | 80% | 0.798 | S | S | * | * | | | trans | -119.4 | 129.6 | 167.7 | -162.7 | 0 | 0 | 0 | 0 | 107.3 | | |
| 165 | P | 69.2 | Low | 58.7 | Low | 115 Ų | 115 | 147 Ų | 147 | 75% | 0.747 | 80% | 0.803 | S | S | * | * | | | trans | -83.3 | 138.5 | 178.9 | 30.8 | -30.1 | 0 | 0 | 0 | 111.8 | | |
| 166 | T | 58.8 | Low | 58.8 | Low | 141 Ų | 141 | 142.6 Ų | 142.6 | 87% | 0.865 | 80% | 0.801 | S | S | * | * | | | trans | -79.1 | 129.2 | 172.1 | -42.8 | 0 | 0 | 0 | 0 | 109.3 | | |
| 167 | S | 69.2 | Low | 59.2 | Low | 118 Ų | 118 | 140.2 Ų | 140.2 | 83% | 0.825 | 80% | 0.798 | S | S | * | * | | | trans | -125.4 | 121.3 | 168 | -57.6 | 0 | 0 | 0 | 0 | 108.6 | | |
| 168 | A | 61.3 | Low | 59.1 | Low | 90 Ų | 90 | 137.6 Ų | 137.6 | 74% | 0.744 | 79% | 0.791 | S | S | * | * | | | trans | -96.5 | 133 | -177.2 | 0 | 0 | 0 | 0 | 0 | 111.2 | | |
| 169 | Q | 51.2 | Low | 59.2 | Low | 188 Ų | 188 | 136.4 Ų | 136.4 | 88% | 0.879 | 79% | 0.788 | S | S | * | * | | | trans | 30.2 | 122.3 | 140.8 | -71.4 | 177.1 | -33.4 | 0 | 0 | 120.5 | | |
| 170 | T | 61.5 | Low | 59 | Low | 122 Ų | 122 | 144.6 Ų | 144.6 | 75% | 0.748 | 80% | 0.798 | S | S | * | * | | | trans | -143.2 | 128.3 | 137.9 | 41.3 | 0 | 0 | 0 | 0 | 108.8 | | |
| 171 | N | 60.5 | Low | 58.5 | Low | 140 Ų | 140 | 141.8 Ų | 141.8 | 75% | 0.749 | 80% | 0.797 | S | S | * | * | | | | 43.4 | 146.7 | 126.6 | -51.6 | -7.1 | 0 | 0 | 0 | 118.6 | | |
| 172 | D | 55.4 | Low | 58 | Low | 123 Ų | 123 | 134.5 Ų | 134.5 | 66% | 0.658 | 79% | 0.79 | S | S | * | * | | | cis | -166.7 | 158.6 | 0.1 | -120 | -56.7 | 0 | 0 | 0 | 105.3 | | |
| 173 | D | 51.6 | Low | 57.7 | Low | 156 Ų | 156 | 137.8 Ų | 137.8 | 83% | 0.834 | 80% | 0.797 | S | S | * | * | | | trans | 43.8 | 133.5 | 150.7 | -65.9 | -41.5 | 0 | 0 | 0 | 123.7 | | |
| 174 | G | 53.8 | Low | 57.4 | Low | 67 Ų | 67 | 135 Ų | 135 | 69% | 0.691 | 80% | 0.796 | S | S | * | * | | | trans | 146.9 | 91.5 | 146.2 | 0 | 0 | 0 | 0 | 0 | 116.6 | | |
| 175 | F | 55.1 | Low | 56.2 | Low | 205 Ų | 205 | 134.1 Ų | 134.1 | 90% | 0.899 | 80% | 0.796 | S | S | * | * | | | trans | 35.9 | 125 | 139.7 | -84.2 | -96.8 | 0 | 0 | 0 | 120.5 | | |
| 176 | T | 59.9 | Low | 55.5 | Low | 133 Ų | 133 | 134.6 Ų | 134.6 | 82% | 0.816 | 80% | 0.802 | S | S | * | * | | | | 157.9 | 125.2 | 114.2 | -61.2 | 0 | 0 | 0 | 0 | 110.7 | | |
| 177 | F | 56.4 | Low | 54.8 | Low | 194 Ų | 194 | 132.7 Ų | 132.7 | 85% | 0.851 | 80% | 0.801 | S | S | * | * | | | trans | -84.6 | -175.5 | 178.5 | -87.9 | -76.5 | 0 | 0 | 0 | 112.3 | | |
| 178 | P | 58 | Low | 54 | Low | 115 Ų | 115 | 131.9 Ų | 131.9 | 75% | 0.747 | 80% | 0.801 | S | S | * | * | | | | -119 | 177.9 | -103.4 | 30.3 | -5.6 | 0 | 0 | 0 | 111.6 | | |
| 179 | A | 52.8 | Low | 53.8 | Low | 94 Ų | 94 | 133.7 Ų | 133.7 | 78% | 0.777 | 80% | 0.803 | S | S | * | * | | | trans | 159.8 | 147.3 | 137.5 | 0 | 0 | 0 | 0 | 0 | 112.3 | | |
| 180 | R | 49.2 | Very low | 53.7 | Low | 240 Ų | 240 | 128 Ų | 128 | 91% | 0.906 | 79% | 0.794 | S | S | * | * | | | trans | 93.4 | 106.3 | 141 | -139.3 | 169.6 | -177.9 | 170.1 | -0.3 | 118.6 | | |
| 181 | A | 48.2 | Very low | 53.2 | Low | 104 Ų | 104 | 130.8 Ų | 130.8 | 86% | 0.86 | 80% | 0.798 | S | S | * | * | | | trans | 29 | 123.9 | 134.3 | 0 | 0 | 0 | 0 | 0 | 120.1 | | |
| 182 | G | 46.6 | Very low | 52.7 | Low | 64 Ų | 64 | 131.1 Ų | 131.1 | 66% | 0.66 | 80% | 0.8 | S | S | * | * | | | trans | 178 | 94.5 | 163 | 0 | 0 | 0 | 0 | 0 | 108 | | |
| 183 | M | 58.8 | Low | 52.7 | Low | 184 Ų | 184 | 136.2 Ų | 136.2 | 91% | 0.906 | 81% | 0.81 | S | S | * | * | | | | 71.3 | 147.4 | 92 | -63.9 | 176.9 | 88.3 | 0 | 0 | 114.4 | | |
| 184 | S | 55.8 | Low | 52.7 | Low | 110 Ų | 110 | 133.1 Ų | 133.1 | 77% | 0.769 | 80% | 0.801 | S | S | * | * | | | trans | 76.9 | 91.5 | 164.9 | 37.1 | 0 | 0 | 0 | 0 | 119.5 | | |
| 185 | S | 48 | Very low | 52.8 | Low | 114 Ų | 114 | 136 Ų | 136 | 80% | 0.797 | 81% | 0.805 | S | S | * | * | | | | 12.6 | 121.6 | 114.1 | -46.8 | 0 | 0 | 0 | 0 | 117.5 | | |
| 186 | S | 53.4 | Low | 52.6 | Low | 124 Ų | 124 | 131.8 Ų | 131.8 | 87% | 0.867 | 80% | 0.796 | S | S | * | * | | | trans | -159 | 107.4 | 139.4 | -80.1 | 0 | 0 | 0 | 0 | 109 | A188 | S186-A188 PolarHBondContact O-N 2.88Š|
| 187 | A | 44.3 | Very low | 52.5 | Low | 101 Ų | 101 | 132.8 Ų | 132.8 | 84% | 0.835 | 79% | 0.791 | S | S | * | * | | | trans | -72.6 | 108 | 169.7 | 0 | 0 | 0 | 0 | 0 | 108.3 | V189 | A187-V189 PolarHBondContact O-N 3.11Š|
| 188 | A | 53.3 | Low | 52.2 | Low | 101 Ų | 101 | 134 Ų | 134 | 84% | 0.835 | 79% | 0.79 | S | S | * | * | | | trans | -80.9 | 110.2 | 166.7 | 0 | 0 | 0 | 0 | 0 | 108.7 | S186 G190 | S186-A188 PolarHBondContact O-N 2.88Å; A188-G190 PolarHBondContact O-N 3.36Å |
| 189 | V | 55.2 | Low | 52.1 | Low | 129 Ų | 129 | 133.3 Ų | 133.3 | 78% | 0.782 | 79% | 0.787 | S | S | * | * | | | trans | -67.2 | 94 | 167.4 | 175.2 | 0 | 0 | 0 | 0 | 107.4 | A187 | A187-V189 PolarHBondContact O-N 3.11Š|
| 190 | G | 51 | Low | 52.5 | Low | 67 Ų | 67 | 136 Ų | 136 | 69% | 0.691 | 79% | 0.787 | S | S | * | * | | | trans | -93 | 111.9 | 171.5 | 0 | 0 | 0 | 0 | 0 | 110 | A188 D192 | A188-G190 PolarHBondContact O-N 3.36Å; G190-D192 PolarHBondContact O-N 2.87Å |
| 191 | H | 50 | Low | 52.7 | Low | 181 Ų | 181 | 130.2 Ų | 130.2 | 84% | 0.838 | 78% | 0.779 | S | S | * | * | | | trans | -59.9 | 98.3 | 170.2 | -78.7 | -77.7 | 0 | 0 | 0 | 110.6 | R193 | H191-R193 PolarHBondContact O-N 2.9Š|
| 192 | D | 50.6 | Low | 53 | Low | 147 Ų | 147 | 132 Ų | 132 | 79% | 0.786 | 77% | 0.765 | S | S | * | * | | | trans | -81 | 101.8 | 169.2 | -151.7 | -43.4 | 0 | 0 | 0 | 108.7 | G190 S194 | G190-D192 PolarHBondContact O-N 2.87Å; D192-S194 PolarHBondContact O-N 3.44Å |
| 193 | R | 54.1 | Low | 53.1 | Low | 231 Ų | 231 | 136 Ų | 136 | 87% | 0.872 | 77% | 0.771 | S | S | * | * | | | trans | -65.7 | 83.6 | 163.4 | -85.8 | -179.7 | 158.7 | -179.1 | -4.8 | 107.3 | H191 T195 | H191-R193 PolarHBondContact O-N 2.9Å; R193-T195 VanDerWaalsContact C-N 3.25Å; R193-T195 PolarHBondContact O-N 3.4Å; R193-T195 PolarHBondContact O-OG1 3.04Å |
| 194 | S | 51.4 | Low | 53 | Low | 91 Ų | 91 | 132.7 Ų | 132.7 | 64% | 0.636 | 76% | 0.761 | S | S | * | * | | | trans | -64.1 | 86.7 | 171.8 | 174.6 | 0 | 0 | 0 | 0 | 109.6 | D192 V196 | D192-S194 PolarHBondContact O-N 3.44Å; S194-V196 VanDerWaalsContact C-N 3.33Å; S194-V196 PolarHBondContact O-N 2.68Å |
| 195 | T | 57.5 | Low | 52.8 | Low | 126 Ų | 126 | 131 Ų | 131 | 77% | 0.773 | 75% | 0.754 | S | S | * | * | | | trans | -62.4 | 97.6 | 163.9 | -30.1 | 0 | 0 | 0 | 0 | 106.5 | R193 Q197 | R193-T195 VanDerWaalsContact C-N 3.25Å; R193-T195 PolarHBondContact O-N 3.4Å; R193-T195 PolarHBondContact O-OG1 3.04Å; T195-Q197 PolarHBondContact O-N 3.14Å |
| 196 | V | 50.7 | Low | 53.2 | Low | 118 Ų | 118 | 131.2 Ų | 131.2 | 72% | 0.715 | 75% | 0.753 | S | S | * | * | | | trans | -67.9 | 86.2 | 174.4 | -175.4 | 0 | 0 | 0 | 0 | 106.9 | S194 R198 | S194-V196 VanDerWaalsContact C-N 3.33Å; S194-V196 PolarHBondContact O-N 2.68Å; V196-R198 PolarHBondContact O-N 3.04Å |
| 197 | Q | 56.6 | Low | 53.6 | Low | 153 Ų | 153 | 131.2 Ų | 131.2 | 72% | 0.715 | 74% | 0.742 | S | S | * | * | | | trans | -69 | 92.7 | 169.8 | -138 | 167.2 | -2.6 | 0 | 0 | 105.5 | T195 C199 | T195-Q197 PolarHBondContact O-N 3.14Å; Q197-C199 PolarHBondContact O-N 2.84Å |
| 198 | R | 50.6 | Low | 53.9 | Low | 220 Ų | 220 | 133.1 Ų | 133.1 | 83% | 0.83 | 74% | 0.738 | S | S | * | * | | | trans | -47.9 | 115 | 170.1 | -90.3 | 179.9 | 169.9 | 140 | -3.8 | 107.2 | V196 L200 | V196-R198 PolarHBondContact O-N 3.04Å; R198-L200 VanDerWaalsContact C-N 3.3Å; R198-L200 PolarHBondContact O-N 3.43Å |
| 199 | C | 55.9 | Low | 54 | Low | 101 Ų | 101 | 137.4 Ų | 137.4 | 68% | 0.682 | 73% | 0.734 | S | S | * | * | | | trans | -58.2 | 101.6 | 162.8 | -63.8 | 0 | 0 | 0 | 0 | 106.4 | Q197 T201 | Q197-C199 PolarHBondContact O-N 2.84Å; C199-T201 PolarHBondContact O-N 2.79Å; C199-T201 VanDerWaalsContact O-N 3.14Å |
| 200 | L | 61 | Low | 53.7 | Low | 149 Ų | 149 | 137.4 Ų | 137.4 | 78% | 0.78 | 73% | 0.729 | S | S | * | * | | | trans | -57.6 | 120.7 | 168.7 | -67.8 | 171.8 | 0 | 0 | 0 | 106.2 | R198 Y202 | R198-L200 VanDerWaalsContact C-N 3.3Å; R198-L200 PolarHBondContact O-N 3.43Å; L200-Y202 PolarHBondContact O-N 3.21Å |
| 201 | T | 54 | Low | 53.8 | Low | 120 Ų | 120 | 140.3 Ų | 140.3 | 74% | 0.736 | 73% | 0.734 | S | S | * | * | | | trans | -48.9 | 114.8 | 164.8 | 34.9 | 0 | 0 | 0 | 0 | 107.2 | C199 N203 | C199-T201 PolarHBondContact O-N 2.79Å; C199-T201 VanDerWaalsContact O-N 3.14Å; T201-N203 PolarHBondContact O-N 3.22Å |
| 202 | Y | 55.1 | Low | 53.9 | Low | 142 Ų | 142 | 135.8 Ų | 135.8 | 56% | 0.557 | 73% | 0.727 | S | S | * | * | | | trans | -63 | 90.3 | 167 | -84 | -94.2 | 0 | 0 | 0 | 106.9 | L200 T204 | L200-Y202 PolarHBondContact O-N 3.21Å; Y202-T204 VanDerWaalsContact C-N 3.26Å; Y202-T204 PolarHBondContact O-N 2.83Å |
| 203 | N | 48.7 | Very low | 53.9 | Low | 146 Ų | 146 | 138.2 Ų | 138.2 | 78% | 0.781 | 73% | 0.734 | S | S | * | * | | | trans | -65.9 | 99 | 155.2 | -87.1 | -13.5 | 0 | 0 | 0 | 105.2 | T201 A205 | T201-N203 PolarHBondContact O-N 3.22Å; N203-A205 PolarHBondContact O-N 2.95Å |
| 204 | T | 55.1 | Low | 53.7 | Low | 115 Ų | 115 | 139.4 Ų | 139.4 | 71% | 0.706 | 74% | 0.739 | S | S | * | * | | | trans | -66.1 | 77.1 | 161.5 | 41.5 | 0 | 0 | 0 | 0 | 107.6 | Y202 | Y202-T204 VanDerWaalsContact C-N 3.26Å; Y202-T204 PolarHBondContact O-N 2.83Å |
| 205 | A | 52.5 | Low | 54.1 | Low | 74 Ų | 74 | 139.9 Ų | 139.9 | 61% | 0.612 | 74% | 0.742 | S | S | * | * | | | trans | -63.5 | 134.4 | 153.6 | 0 | 0 | 0 | 0 | 0 | 106.6 | N203 I207 | N203-A205 PolarHBondContact O-N 2.95Å; A205-I207 PolarHBondContact O-N 3.47Å |
| 206 | P | 55.7 | Low | 53.8 | Low | 120 Ų | 120 | 139.7 Ų | 139.7 | 78% | 0.779 | 74% | 0.743 | S | S | * | * | | | trans | -57.2 | 125.6 | 171 | 24.1 | -30.3 | 0 | 0 | 0 | 107.7 | D208 | P206-D208 VanDerWaalsContact C-N 3.28Å; P206-D208 PolarHBondContact O-N 3.37Å |
| 207 | I | 61.5 | Low | 54 | Low | 124 Ų | 124 | 143 Ų | 143 | 64% | 0.636 | 75% | 0.748 | S | S | * | * | | | trans | -70.6 | 97.2 | 169.7 | -60 | 170.9 | 0 | 0 | 0 | 104.9 | A205 Y209 | A205-I207 PolarHBondContact O-N 3.47Å; I207-Y209 HydrophobicContact CB-CD2 4.29Å; I207-Y209 HydrophobicContact CB-CE2 3.98Å; I207-Y209 HydrophobicContact CG2-CD1 4.44Å; I207-Y209 HydrophobicContact CG2-CD2 3.73Å; I207-Y209 HydrophobicContact CG2-CE1 4.26Å; I207-Y209 HydrophobicContact CG2-CE2 3.51Å; I207-Y209 HydrophobicContact CG2-CG 4.2Å; I207-Y209 WeakPolarHBondContact O-CD2 3.44Å; I207-Y209 PolarHBondContact O-N 3.47Å; I207-Y209 VanDerWaalsContact O-N 3.14Å |
| 208 | D | 51.2 | Low | 54 | Low | 141 Ų | 141 | 141 Ų | 141 | 75% | 0.754 | 75% | 0.746 | S | S | * | * | | | trans | -66.5 | 103.7 | 165.4 | -141.5 | -33.9 | 0 | 0 | 0 | 106.6 | P206 D210 | P206-D208 VanDerWaalsContact C-N 3.28Å; P206-D208 PolarHBondContact O-N 3.37Å; D208-D210 PolarHBondContact O-N 3.5Å |
| 209 | Y | 56.1 | Low | 53.9 | Low | 191 Ų | 191 | 139.7 Ų | 139.7 | 75% | 0.749 | 75% | 0.75 | S | S | * | * | | | trans | -79 | 67.9 | 174 | -79.8 | -87.5 | 0 | 0 | 0 | 108.4 | I207 T211 | I207-Y209 HydrophobicContact CB-CD2 4.29Å; I207-Y209 HydrophobicContact CB-CE2 3.98Å; I207-Y209 HydrophobicContact CG2-CD1 4.44Å; I207-Y209 HydrophobicContact CG2-CD2 3.73Å; I207-Y209 HydrophobicContact CG2-CE1 4.26Å; I207-Y209 HydrophobicContact CG2-CE2 3.51Å; I207-Y209 HydrophobicContact CG2-CG 4.2Å; I207-Y209 WeakPolarHBondContact O-CD2 3.44Å; I207-Y209 PolarHBondContact O-N 3.47Å; I207-Y209 VanDerWaalsContact O-N 3.14Å; Y209-T211 VanDerWaalsContact C-N 3.32Å; Y209-T211 PolarHBondContact O-N 3Å; Y209-T211 VanDerWaalsContact O-N 3.07Å; Y209-T211 PolarHBondContact O-OG1 3.07Å |
| 210 | D | 47.8 | Very low | 54.1 | Low | 128 Ų | 128 | 139 Ų | 139 | 68% | 0.684 | 75% | 0.746 | S | S | * | * | | | trans | -83.3 | 82.8 | 172 | -152.2 | -16.1 | 0 | 0 | 0 | 110.3 | D208 A212 | D208-D210 PolarHBondContact O-N 3.5Å; D210-A212 PolarHBondContact O-N 2.98Å |
| 211 | T | 54.4 | Low | 53.6 | Low | 129 Ų | 129 | 137.3 Ų | 137.3 | 79% | 0.791 | 75% | 0.747 | S | S | * | * | | | | 20.2 | 63.7 | 126.1 | -43.4 | 0 | 0 | 0 | 0 | 117.8 | Y209 | Y209-T211 VanDerWaalsContact C-N 3.32Å; Y209-T211 PolarHBondContact O-N 3Å; Y209-T211 VanDerWaalsContact O-N 3.07Å; Y209-T211 PolarHBondContact O-OG1 3.07Å |
| 212 | A | 50.6 | Low | 54.1 | Low | 85 Ų | 85 | 141.2 Ų | 141.2 | 70% | 0.702 | 75% | 0.749 | S | S | * | * | | | trans | -157 | 84.7 | 160.4 | 0 | 0 | 0 | 0 | 0 | 112.4 | D210 | D210-A212 PolarHBondContact O-N 2.98Š|
| 213 | Q | 50.6 | Low | 53.8 | Low | 198 Ų | 198 | 146.4 Ų | 146.4 | 93% | 0.925 | 77% | 0.768 | S | S | * | * | | | trans | -162.8 | 85.8 | 141.2 | -84.2 | -124.6 | -4.4 | 0 | 0 | 109.5 | | |
| 214 | R | 50.7 | Low | 53.8 | Low | 256 Ų | 256 | 146.9 Ų | 146.9 | 97% | 0.966 | 77% | 0.769 | S | S | * | * | | | trans | -62.6 | 123.9 | 160 | -89.9 | 178.8 | 162.9 | -150.8 | -1.9 | 108.9 | | |
| 215 | S | 59.2 | Low | 53.7 | Low | 101 Ų | 101 | 147.4 Ų | 147.4 | 71% | 0.706 | 78% | 0.775 | S | S | * | * | | | trans | -110 | 137.8 | 151.3 | 99.4 | 0 | 0 | 0 | 0 | 108.2 | | |
| 216 | P | 52.5 | Low | 53.6 | Low | 122 Ų | 122 | 148.5 Ų | 148.5 | 79% | 0.792 | 78% | 0.778 | S | S | * | * | | | trans | -94.7 | 114.1 | -176.8 | 34 | -25.9 | 0 | 0 | 0 | 110 | | |
| 217 | F | 54.8 | Low | 53.9 | Low | 187 Ų | 187 | 150.9 Ų | 150.9 | 82% | 0.82 | 78% | 0.783 | S | S | * | * | | | trans | -141.2 | 108.4 | 161.3 | -107.7 | -87.1 | 0 | 0 | 0 | 111.2 | | |
| 218 | T | 57.1 | Low | 53.5 | Low | 111 Ų | 111 | 151.5 Ų | 151.5 | 68% | 0.681 | 79% | 0.788 | S | S | * | * | | | trans | 58.5 | 100.3 | 140.7 | 56.5 | 0 | 0 | 0 | 0 | 120.4 | | |
| 219 | Q | 48 | Very low | 54.2 | Low | 194 Ų | 194 | 152.2 Ų | 152.2 | 91% | 0.907 | 79% | 0.792 | S | S | * | * | | | | 38.7 | 106.4 | 125.8 | -65.5 | -178.8 | 3.6 | 0 | 0 | 118.4 | | |
| 220 | S | 58.9 | Low | 54.5 | Low | 86 Ų | 86 | 149.8 Ų | 149.8 | 60% | 0.601 | 79% | 0.792 | S | S | * | * | | | trans | -157.6 | 114 | 139.3 | -158.4 | 0 | 0 | 0 | 0 | 110.2 | Y222 | S220-Y222 WeakPolarHBondContact OG-CE2 3.13Å; S220-Y222 VanDerWaalsContact OG-CZ 3.31Å; S220-Y222 PolarHBondContact OG-OH 3.14Å |
| 221 | S | 51.1 | Low | 55.5 | Low | 113 Ų | 113 | 153.2 Ų | 153.2 | 79% | 0.79 | 80% | 0.801 | S | S | * | * | | | trans | -86.4 | 113.7 | -173.9 | -57.1 | 0 | 0 | 0 | 0 | 110.8 | | |
| 222 | Y | 65.2 | Low | 56.5 | Low | 203 Ų | 203 | 153 Ų | 153 | 80% | 0.796 | 80% | 0.799 | S | S | * | * | | | trans | -136.7 | 125.8 | 158.1 | -46.3 | -76 | 0 | 0 | 0 | 109.3 | S220 | S220-Y222 WeakPolarHBondContact OG-CE2 3.13Å; S220-Y222 VanDerWaalsContact OG-CZ 3.31Å; S220-Y222 PolarHBondContact OG-OH 3.14Å |
| 223 | R | 47.6 | Very low | 57.5 | Low | 250 Ų | 250 | 154.3 Ų | 154.3 | 94% | 0.943 | 80% | 0.801 | S | S | * | * | | | trans | -70.6 | 149.9 | -174 | -76.8 | -174.9 | 168.4 | -170.8 | -1.9 | 113 | | |
| 224 | L | 50.4 | Low | 58.8 | Low | 156 Ų | 156 | 153.2 Ų | 153.2 | 82% | 0.817 | 80% | 0.8 | S | S | * | * | | | trans | -65.4 | 175.9 | 171.7 | -53.9 | 162.2 | 0 | 0 | 0 | 112.4 | | |
| 225 | P | 52.9 | Low | 60.1 | Low | 126 Ų | 126 | 149.8 Ų | 149.8 | 82% | 0.818 | 80% | 0.795 | S | S | * | * | | | | -140.4 | 154.4 | 75.1 | 22.8 | 0.6 | 0 | 0 | 0 | 116.8 | | |
| 226 | S | 50.2 | Low | 60.9 | Low | 98 Ų | 98 | 152.8 Ų | 152.8 | 69% | 0.685 | 80% | 0.803 | S | S | * | * | | | trans | -47.4 | 140.8 | 172.8 | -50.8 | 0 | 0 | 0 | 0 | 115.7 | | |
| 227 | L | 61.6 | Low | 62.1 | Low | 169 Ų | 169 | 156.1 Ų | 156.1 | 89% | 0.885 | 81% | 0.805 | S | S | * | * | | | trans | -117.3 | 106.8 | 155.9 | -75.9 | 171.9 | 0 | 0 | 0 | 108.6 | | |
| 228 | N | 52.8 | Low | 63.1 | Low | 137 Ų | 137 | 156.1 Ų | 156.1 | 73% | 0.733 | 81% | 0.808 | S | S | * | * | | | trans | -59 | 127.9 | 159.9 | -88.6 | -8.4 | 0 | 0 | 0 | 108.5 | | |
| 229 | N | 66.2 | Low | 64.1 | Low | 156 Ų | 156 | 158.4 Ų | 158.4 | 83% | 0.834 | 82% | 0.815 | S | S | * | * | | | trans | -116.8 | 99.2 | 157 | -89.6 | -18.9 | 0 | 0 | 0 | 107 | F231 | N229-F231 PolarHBondContact O-N 3.34Š|
| 230 | D | 62.1 | Low | 65.5 | Low | 141 Ų | 141 | 161.7 Ų | 161.7 | 75% | 0.754 | 83% | 0.83 | S | S | * | * | | | trans | -61.1 | 116.2 | 165.1 | -67.8 | -67.7 | 0 | 0 | 0 | 109.2 | | |
| 231 | F | 68.6 | Low | 65.8 | Low | 200 Ų | 200 | 165.5 Ų | 165.5 | 88% | 0.877 | 84% | 0.842 | S | S | * | * | | | trans | -99.6 | 109.1 | 172 | -136.9 | -92.9 | 0 | 0 | 0 | 108.3 | N229 | N229-F231 PolarHBondContact O-N 3.34Š|
| 232 | V | 74.7 | Confident | 66.6 | Low | 124 Ų | 124 | 168.3 Ų | 168.3 | 75% | 0.752 | 84% | 0.844 | S | S | * | * | | | trans | -73 | 129.6 | 178.3 | 176.6 | 0 | 0 | 0 | 0 | 110 | | |
| 233 | P | 71.6 | Confident | 66.6 | Low | 113 Ų | 113 | 166.3 Ų | 166.3 | 73% | 0.734 | 85% | 0.847 | S | S | * | * | | | trans | -77.1 | 131.4 | 168.6 | -9.9 | 26.9 | 0 | 0 | 0 | 110.9 | E235 | P233-E235 PolarHBondContact O-N 2.94Š|
| 234 | L | 78.6 | Confident | 67.8 | Low | 175 Ų | 175 | 161.4 Ų | 161.4 | 92% | 0.916 | 84% | 0.841 | S | S | * | * | | | trans | -75.5 | 113.9 | 174.4 | -169.2 | 73.4 | 0 | 0 | 0 | 109.1 | | |
| 235 | E | 78.8 | Confident | 68.8 | Low | 183 Ų | 183 | 161.8 Ų | 161.8 | 86% | 0.855 | 84% | 0.843 | S | S | * | * | | | trans | -80.7 | 126 | 171.7 | -64.8 | -163.2 | 124.6 | 0 | 0 | 110.8 | P233 | P233-E235 PolarHBondContact O-N 2.94Š|
| 236 | D | 75.2 | Confident | 69.9 | Low | 164 Ų | 164 | 164.1 Ų | 164.1 | 88% | 0.877 | 85% | 0.845 | S | S | * | * | | | trans | -78.4 | 124.2 | 174.1 | -136.4 | -44.7 | 0 | 0 | 0 | 109.2 | | |
| 237 | K | 77.5 | Confident | 71.3 | Confident | 192 Ų | 192 | 168.9 Ų | 168.9 | 84% | 0.835 | 86% | 0.856 | S | S | * | * | | | trans | -100 | 111.7 | 174.9 | -82.7 | -177 | 176 | -178.7 | 0 | 109.5 | | |
| 238 | H | 77 | Confident | 72.1 | Confident | 188 Ų | 188 | 168.8 Ų | 168.8 | 87% | 0.87 | 85% | 0.854 | S | S | * | * | | | trans | -57 | 129.5 | 169.2 | -137 | -95.5 | 0 | 0 | 0 | 110.9 | | |
| 239 | L | 78.3 | Confident | 73.7 | Confident | 158 Ų | 158 | 171.5 Ų | 171.5 | 83% | 0.827 | 86% | 0.864 | S | S | * | * | | | trans | -79.5 | 131.3 | 162.9 | -111.3 | 80.2 | 0 | 0 | 0 | 108.7 | | |
| 240 | E | 75.4 | Confident | 74.3 | Confident | 264 Ų | 264 | 172.9 Ų | 172.9 | 100% | 1.234 | 87% | 0.866 | S | S | * | * | | | trans | -98.1 | 0 | 148.5 | -90.2 | 179.6 | 99.1 | 0 | 0 | 108.9 | | |