| Site | Residue | pLDDT | pLDDT confidence | pLDDT10 | pLDDT10 confidence | SASA | SASA [Ų] | SASA10 | SASA10 [Ų] | RSA | RSA unformatted | RSA10 | RSA10 unformatted | Surface | Surface10 (not used) | Disorder (not used) | Disorder | Sec. str. | Secondary structure | Isomer | Phi (φ) | Psi (ψ) | Omega (ω) | Chi 1 (χ1) | Chi 2 (χ2) | Chi 3 (χ3) | Chi 4 (χ4) | Chi 5 (χ5) | Tau (τ) | Contacts (colored by PAE) | Contact details |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | R | 83.5 | Confident | 96.1 | Very high | 290 Ų | 290 | 104.1 Ų | 104.1 | 100% | 1.094 | 47% | 0.465 | S | S | * | . | 0 | 129.4 | 0 | 179.6 | 177.7 | 179.1 | 177.9 | -0.3 | 106.4 | |||||
| 2 | F | 93.4 | Very high | 96.3 | Very high | 157 Ų | 157 | 101.4 Ų | 101.4 | 69% | 0.689 | 45% | 0.452 | S | S | * | . | trans | -104.1 | 156.5 | 175.1 | 61.9 | -89.1 | 0 | 0 | 0 | 109.7 | Y27 N28 | F2-Y27 HydrophobicContact CB-CE2 4.3Å; F2-N28 WeakPolarHBondContact CA-OD1 3.5Å | ||
| 3 | L | 97.2 | Very high | 96.3 | Very high | 83 Ų | 83 | 99.9 Ų | 99.9 | 44% | 0.435 | 45% | 0.445 | S | S | . | . | trans | -139.9 | 131.7 | 175.9 | 177.3 | 68.3 | 0 | 0 | 0 | 108.6 | Q5 N28 | L3-Q5 HydrophobicContact CD1-CG 4.36Å; L3-Q5 HydrophobicContact CD2-CG 3.93Å; L3-Q5 HydrophobicContact CG-CG 3.85Å; L3-N28 PolarHBondContact N-OD1 2.86Å; L3-N28 WeakPolarHBondContact O-CA 3.48Å; L3-N28 PolarHBondContact O-N 2.76Å | ||
| 4 | Q | 96.3 | Very high | 96.2 | Very high | 86 Ų | 86 | 102.6 Ų | 102.6 | 40% | 0.402 | 47% | 0.466 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -109.1 | 139.3 | 167.7 | -166.5 | 71.2 | 9.3 | 0 | 0 | 108.6 | D25 I26 | Q4-D25 PolarHBondContact NE2-OD1 3.18Å; Q4-D25 PolarHBondContact NE2-OD2 3.09Å; Q4-I26 CarbonylContact C-O 3.51Å |
| 5 | Q | 98.2 | Very high | 96 | Very high | 78 Ų | 78 | 97.9 Ų | 97.9 | 36% | 0.364 | 46% | 0.456 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -138.8 | 124.8 | 174 | -46.2 | -174.4 | -96.4 | 0 | 0 | 111.5 | L3 I26 | L3-Q5 HydrophobicContact CD1-CG 4.36Å; L3-Q5 HydrophobicContact CD2-CG 3.93Å; L3-Q5 HydrophobicContact CG-CG 3.85Å; Q5-I26 HydrophobicContact CB-CB 4.28Å; Q5-I26 PolarHBondContact N-O 3.3Å; Q5-I26 WeakPolarHBondContact O-CB 3.24Å; Q5-I26 PolarHBondContact O-N 2.9Å |
| 6 | D | 97.2 | Very high | 96 | Very high | 83 Ų | 83 | 95.4 Ų | 95.4 | 44% | 0.444 | 45% | 0.45 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -96.1 | 132.8 | 165.9 | -57.5 | -95.2 | 0 | 0 | 0 | 110.3 | Y8 H23 R24 | D6-Y8 HydrophobicContact CB-CE2 3.93Å; D6-H23 IonicContact OD1-NE2 2.95Å; D6-H23 PolarHBondContact OD1-NE2 3.18Å; D6-R24 WeakPolarHBondContact CA-O 3.3Å |
| 7 | K | 98.3 | Very high | 95.9 | Very high | 90 Ų | 90 | 98.5 Ų | 98.5 | 39% | 0.391 | 46% | 0.464 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -119.2 | 125.7 | 171.3 | -67.3 | -172.6 | 177.7 | -179.1 | 0 | 110.9 | E9 H23 R24 I26 | K7-E9 HydrophobicContact CB-CG 4.25Å; K7-H23 CarbonylContact O-C 3.57Å; K7-H23 VanDerWaalsContact O-CA 3.3Å; K7-H23 WeakPolarHBondContact O-CA 3.3Å; K7-R24 HydrophobicContact CB-CB 4.35Å; K7-R24 PolarHBondContact N-O 3.04Å; K7-R24 PolarHBondContact O-N 2.84Å; K7-I26 HydrophobicContact CD-CD1 4.05Å; K7-I26 HydrophobicContact CG-CD1 4.33Å |
| 8 | Y | 98.2 | Very high | 96 | Very high | 115 Ų | 115 | 101.2 Ų | 101.2 | 45% | 0.451 | 47% | 0.47 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -108.1 | 98 | 172.4 | -61.2 | -78.6 | 0 | 0 | 0 | 108.3 | D6 F21 L22 H23 R66 | D6-Y8 HydrophobicContact CB-CE2 3.93Å; Y8-F21 HydrophobicContact CD1-CE2 4.01Å; Y8-F21 AromaticContact CD1-CZ 3.73Å; Y8-F21 HydrophobicContact CD1-CZ 3.73Å; Y8-F21 HydrophobicContact CE1-CZ 4.42Å; Y8-L22 CarbonylContact C-O 3.57Å; Y8-L22 WeakPolarHBondContact CA-O 2.99Å; Y8-H23 HydrophobicContact CD1-CB 4.01Å; Y8-H23 AromaticContact CD1-CD2 3.64Å; Y8-H23 AromaticContact CD1-CG 3.92Å; Y8-H23 HydrophobicContact CE1-CB 4.02Å; Y8-H23 AromaticContact CE1-CD2 3.19Å; Y8-H23 WeakPolarHBondContact CE1-CD2 3.46Å; Y8-H23 AromaticContact CE1-CG 3.48Å; Y8-H23 VanDerWaalsContact CE1-CG 3.48Å; Y8-H23 AromaticContact CE1-NE2 3.6Å; Y8-H23 AromaticContact CZ-CD2 3.55Å; Y8-H23 AromaticContact CZ-NE2 3.52Å; Y8-H23 PolarHBondContact OH-NE2 3.31Å; Y8-R66 VanDerWaalsContact CE1-NH1 3.28Å; Y8-R66 PolarHBondContact OH-NH2 2.87Å; Y8-R66 VanDerWaalsContact OH-NH2 3.16Å |
| 9 | E | 98.6 | Very high | 96.1 | Very high | 48 Ų | 48 | 96.4 Ų | 96.4 | 22% | 0.224 | 45% | 0.448 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -101.8 | 135.8 | -175.5 | -52.5 | 177.7 | -170.2 | 0 | 0 | 110.1 | K7 H11 F21 L22 R24 | K7-E9 HydrophobicContact CB-CG 4.25Å; E9-H11 IonicContact OE2-CE1 3.63Å; E9-H11 IonicContact OE2-NE2 2.65Å; E9-H11 PolarHBondContact OE2-NE2 2.81Å; E9-F21 WeakPolarHBondContact O-CA 3.03Å; E9-L22 HydrophobicContact CB-CB 4.16Å; E9-L22 PolarHBondContact N-O 2.77Å; E9-L22 PolarHBondContact O-N 2.89Å; E9-R24 WeakPolarHBondContact OE1-CD 3.45Å; E9-R24 IonicContact OE1-CZ 3.99Å; E9-R24 IonicContact OE1-NE 3.43Å; E9-R24 IonicContact OE1-NH1 3.49Å; E9-R24 PolarHBondContact OE1-NH1 3.06Å |
| 10 | C | 98.6 | Very high | 96.3 | Very high | 40 Ų | 40 | 95.3 Ų | 95.3 | 27% | 0.27 | 44% | 0.439 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -119.4 | 115.9 | 172.3 | -65.8 | 0 | 0 | 0 | 0 | 108.5 | F12 C74 | C10-F12 HydrophobicContact CB-CD2 4.4Å; C10-F12 HydrophobicContact CB-CE2 3.5Å; C10-F12 VanDerWaalsContact CB-CE2 3.5Å; C10-F12 HydrophobicContact CB-CZ 3.58Å; C10-F12 WeakPolarHBondContact O-CD2 3.36Å; C10-F12 WeakPolarHBondContact O-CE2 3.39Å; C10-C74 HydrophobicContact CB-CB 3.59Å; C10-C74 WeakPolarHBondContact CB-SG 3.43Å; C10-C74 WeakPolarHBondContact SG-CA 3.47Å; C10-C74 WeakPolarHBondContact SG-CB 3.26Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 3.19Å |
| 11 | H | 98.2 | Very high | 96.4 | Very high | 75 Ų | 75 | 90.8 Ų | 90.8 | 35% | 0.347 | 42% | 0.419 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -104.1 | 117.7 | 179.9 | -65 | -99.6 | 0 | 0 | 0 | 109.2 | E9 F13 V19 R20 L22 | E9-H11 IonicContact OE2-CE1 3.63Å; E9-H11 IonicContact OE2-NE2 2.65Å; E9-H11 PolarHBondContact OE2-NE2 2.81Å; H11-F13 HydrophobicContact CB-CE2 3.97Å; H11-F13 HydrophobicContact CB-CZ 4.23Å; H11-V19 WeakPolarHBondContact O-CA 3.39Å; H11-R20 HydrophobicContact CB-CB 4.36Å; H11-R20 PolarHBondContact N-O 3.16Å; H11-R20 PolarHBondContact O-N 2.99Å; H11-L22 VanDerWaalsContact CD2-CD1 3.49Å; H11-L22 WeakPolarHBondContact CD2-CD1 3.35Å |
| 12 | F | 98 | Very high | 97.1 | Very high | 72 Ų | 72 | 77.4 Ų | 77.4 | 32% | 0.316 | 37% | 0.369 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -105.5 | 130 | -174 | -61.4 | -83.1 | 0 | 0 | 0 | 110.4 | C10 G15 T16 V19 C74 Y78 | C10-F12 HydrophobicContact CB-CD2 4.4Å; C10-F12 HydrophobicContact CB-CE2 3.5Å; C10-F12 VanDerWaalsContact CB-CE2 3.5Å; C10-F12 HydrophobicContact CB-CZ 3.58Å; C10-F12 WeakPolarHBondContact O-CD2 3.36Å; C10-F12 WeakPolarHBondContact O-CE2 3.39Å; F12-G15 WeakPolarHBondContact CB-O 3.25Å; F12-T16 HydrophobicContact CD1-CG2 4.4Å; F12-V19 HydrophobicContact CD1-CG1 4.08Å; F12-V19 HydrophobicContact CD1-CG2 3.83Å; F12-V19 HydrophobicContact CE1-CG1 3.9Å; F12-V19 HydrophobicContact CE1-CG2 4.17Å; F12-C74 HydrophobicContact CE1-CB 4.14Å; F12-C74 HydrophobicContact CZ-CB 4.01Å; F12-C74 WeakPolarHBondContact CZ-O 3.45Å; F12-Y78 HydrophobicContact CB-CE2 4.44Å; F12-Y78 AromaticContact CD1-CD2 3.52Å; F12-Y78 HydrophobicContact CD1-CD2 3.52Å; F12-Y78 HydrophobicContact CD1-CE2 4.15Å; F12-Y78 HydrophobicContact CD1-CG 4.17Å; F12-Y78 HydrophobicContact CD2-CD2 4.07Å; F12-Y78 AromaticContact CE1-CD2 3.6Å; F12-Y78 HydrophobicContact CE1-CD2 3.6Å; F12-Y78 AromaticContact CE1-CG 3.9Å; F12-Y78 HydrophobicContact CE1-CG 3.9Å; F12-Y78 HydrophobicContact CE2-CD2 4.12Å; F12-Y78 AromaticContact CG-CD2 3.79Å; F12-Y78 HydrophobicContact CG-CD2 3.79Å; F12-Y78 HydrophobicContact CG-CE2 4.16Å; F12-Y78 AromaticContact CZ-CD2 3.9Å; F12-Y78 HydrophobicContact CZ-CD2 3.9Å; F12-Y78 HydrophobicContact CZ-CG 4.3Å |
| 13 | F | 96.4 | Very high | 97.3 | Very high | 82 Ų | 82 | 70 Ų | 70 | 36% | 0.36 | 34% | 0.337 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -126.4 | 130 | 176.8 | -55.1 | -86.5 | 0 | 0 | 0 | 109.4 | H11 G15 R18 | H11-F13 HydrophobicContact CB-CE2 3.97Å; H11-F13 HydrophobicContact CB-CZ 4.23Å; F13-G15 PolarHBondContact O-N 3Å; F13-R18 HydrophobicContact CB-CB 4.27Å; F13-R18 HydrophobicContact CD2-CG 4.39Å; F13-R18 PolarHBondContact N-O 3.24Å; F13-R18 PolarHBondContact O-N 3.4Å |
| 14 | N | 94.6 | Very high | 97.4 | Very high | 138 Ų | 138 | 68.9 Ų | 68.9 | 74% | 0.738 | 33% | 0.326 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 51.1 | 54.1 | -175.3 | -60.4 | -15.7 | 0 | 0 | 0 | 111.9 | T16 E17 | N14-T16 PolarHBondContact O-N 2.96Å; N14-E17 HydrophobicContact CB-CB 4.37Å; N14-E17 WeakPolarHBondContact CB-OE2 3.39Å |
| 15 | G | 93 | Very high | 97.5 | Very high | 31 Ų | 31 | 65.4 Ų | 65.4 | 32% | 0.32 | 31% | 0.311 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 71.2 | -122.6 | -170.8 | 0 | 0 | 0 | 0 | 0 | 110.7 | F12 F13 | F12-G15 WeakPolarHBondContact CB-O 3.25Å; F13-G15 PolarHBondContact O-N 3Å |
| 16 | T | 96.5 | Very high | 97.5 | Very high | 59 Ų | 59 | 62.3 Ų | 62.3 | 36% | 0.362 | 30% | 0.296 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -107.4 | 10.2 | -177.5 | 55.3 | 0 | 0 | 0 | 0 | 114 | F12 N14 V19 R75 Y78 | F12-T16 HydrophobicContact CD1-CG2 4.4Å; N14-T16 PolarHBondContact O-N 2.96Å; T16-V19 WeakPolarHBondContact O-CG2 3.36Å; T16-R75 PolarHBondContact O-NE 2.66Å; T16-Y78 HydrophobicContact CG2-CD1 3.33Å; T16-Y78 HydrophobicContact CG2-CD2 4.15Å; T16-Y78 HydrophobicContact CG2-CE1 3.65Å; T16-Y78 HydrophobicContact CG2-CE2 4.4Å; T16-Y78 HydrophobicContact CG2-CG 3.62Å |
| 17 | E | 94.8 | Very high | 97.5 | Very high | 147 Ų | 147 | 62.7 Ų | 62.7 | 69% | 0.687 | 29% | 0.292 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -58.3 | -55.9 | 178.9 | -175.2 | -176.1 | -178.7 | 0 | 0 | 110.6 | N14 | N14-E17 HydrophobicContact CB-CB 4.37Å; N14-E17 WeakPolarHBondContact CB-OE2 3.39Å |
| 18 | R | 97.5 | Very high | 97.4 | Very high | 148 Ų | 148 | 61.1 Ų | 61.1 | 56% | 0.558 | 29% | 0.288 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -117.5 | 122.9 | 172.9 | -174.3 | -178.9 | 68.6 | 176.6 | 2.1 | 109.7 | F13 | F13-R18 HydrophobicContact CB-CB 4.27Å; F13-R18 HydrophobicContact CD2-CG 4.39Å; F13-R18 PolarHBondContact N-O 3.24Å; F13-R18 PolarHBondContact O-N 3.4Å |
| 19 | V | 98.4 | Very high | 97.2 | Very high | 10 Ų | 10 | 64.6 Ų | 64.6 | 6% | 0.061 | 31% | 0.309 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -129 | 129.8 | -178.8 | -176 | 0 | 0 | 0 | 0 | 108.5 | H11 F12 T16 V70 C74 R75 | H11-V19 WeakPolarHBondContact O-CA 3.39Å; F12-V19 HydrophobicContact CD1-CG1 4.08Å; F12-V19 HydrophobicContact CD1-CG2 3.83Å; F12-V19 HydrophobicContact CE1-CG1 3.9Å; F12-V19 HydrophobicContact CE1-CG2 4.17Å; T16-V19 WeakPolarHBondContact O-CG2 3.36Å; V19-V70 HydrophobicContact CB-CG1 3.71Å; V19-V70 HydrophobicContact CG1-CG1 3.83Å; V19-V70 WeakPolarHBondContact O-CG1 3.39Å; V19-C74 HydrophobicContact CG1-CB 3.49Å; V19-C74 VanDerWaalsContact CG1-CB 3.49Å; V19-R75 HydrophobicContact CG2-CG 3.96Å |
| 20 | R | 98.4 | Very high | 97.2 | Very high | 73 Ų | 73 | 67 Ų | 67 | 28% | 0.275 | 32% | 0.32 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -116.1 | 125.1 | 174.9 | -178.2 | -176.9 | 179.6 | -168.3 | 3.5 | 109.5 | H11 L22 D36 S37 D38 | H11-R20 HydrophobicContact CB-CB 4.36Å; H11-R20 PolarHBondContact N-O 3.16Å; H11-R20 PolarHBondContact O-N 2.99Å; R20-L22 HydrophobicContact CG-CD1 4.1Å; R20-L22 HydrophobicContact CG-CG 4.45Å; R20-D36 IonicContact CZ-OD1 3.12Å; R20-D36 IonicContact CZ-OD2 3.81Å; R20-D36 IonicContact NE-OD1 3.87Å; R20-D36 PolarHBondContact NE-OD1 2.66Å; R20-D36 IonicContact NE-OD2 2.66Å; R20-D36 PolarHBondContact NE-OD2 3.41Å; R20-D36 IonicContact NH2-OD1 3.92Å; R20-D36 IonicContact NH2-OD2 3.63Å; R20-D36 PolarHBondContact NH2-OD2 2.91Å; R20-S37 WeakPolarHBondContact CA-OG 3.2Å; R20-D38 WeakPolarHBondContact CD-OD2 3.49Å; R20-D38 IonicContact NE-OD2 2.98Å |
| 21 | F | 98.8 | Very high | 97.2 | Very high | 2 Ų | 2 | 66.1 Ų | 66.1 | 1% | 0.009 | 31% | 0.312 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -99.4 | 131.7 | 173.7 | 171.9 | -103.9 | 0 | 0 | 0 | 109.7 | Y8 E9 H23 F35 S37 A69 V70 | Y8-F21 HydrophobicContact CD1-CE2 4.01Å; Y8-F21 AromaticContact CD1-CZ 3.73Å; Y8-F21 HydrophobicContact CD1-CZ 3.73Å; Y8-F21 HydrophobicContact CE1-CZ 4.42Å; E9-F21 WeakPolarHBondContact O-CA 3.03Å; F21-H23 HydrophobicContact CE1-CB 4.11Å; F21-H23 HydrophobicContact CZ-CB 4.11Å; F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.89Å; F21-F35 HydrophobicContact CD1-CE1 3.89Å; F21-F35 AromaticContact CE1-CD1 3.94Å; F21-F35 HydrophobicContact CE1-CD1 3.94Å; F21-F35 HydrophobicContact CE1-CE1 4.22Å; F21-S37 PolarHBondContact N-OG 2.98Å; F21-S37 PolarHBondContact O-N 3.43Å; F21-S37 PolarHBondContact O-OG 3.41Å; F21-A69 HydrophobicContact CD1-CB 3.71Å; F21-A69 HydrophobicContact CD2-CB 4.07Å; F21-A69 HydrophobicContact CE1-CB 3.63Å; F21-A69 HydrophobicContact CE2-CB 3.98Å; F21-A69 HydrophobicContact CG-CB 3.91Å; F21-A69 HydrophobicContact CZ-CB 3.74Å; F21-V70 HydrophobicContact CB-CG2 3.89Å |
| 22 | L | 98.4 | Very high | 97.2 | Very high | 8 Ų | 8 | 62.9 Ų | 62.9 | 4% | 0.042 | 30% | 0.297 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -126.9 | 123.5 | 176.9 | -81.1 | 136.7 | 0 | 0 | 0 | 108.8 | Y8 E9 H11 R20 R34 F35 D36 | Y8-L22 CarbonylContact C-O 3.57Å; Y8-L22 WeakPolarHBondContact CA-O 2.99Å; E9-L22 HydrophobicContact CB-CB 4.16Å; E9-L22 PolarHBondContact N-O 2.77Å; E9-L22 PolarHBondContact O-N 2.89Å; H11-L22 VanDerWaalsContact CD2-CD1 3.49Å; H11-L22 WeakPolarHBondContact CD2-CD1 3.35Å; R20-L22 HydrophobicContact CG-CD1 4.1Å; R20-L22 HydrophobicContact CG-CG 4.45Å; L22-R34 HydrophobicContact CD2-CG 4.09Å; L22-F35 WeakPolarHBondContact CA-O 3.35Å; L22-D36 HydrophobicContact CD2-CB 4.09Å |
| 23 | H | 98.5 | Very high | 97.2 | Very high | 3 Ų | 3 | 59.4 Ų | 59.4 | 1% | 0.014 | 28% | 0.282 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -105.1 | 124.8 | 164.4 | 173.8 | -142.7 | 0 | 0 | 0 | 108 | D6 K7 Y8 F21 R34 F35 Y42 W56 | D6-H23 IonicContact OD1-NE2 2.95Å; D6-H23 PolarHBondContact OD1-NE2 3.18Å; K7-H23 CarbonylContact O-C 3.57Å; K7-H23 VanDerWaalsContact O-CA 3.3Å; K7-H23 WeakPolarHBondContact O-CA 3.3Å; Y8-H23 HydrophobicContact CD1-CB 4.01Å; Y8-H23 AromaticContact CD1-CD2 3.64Å; Y8-H23 AromaticContact CD1-CG 3.92Å; Y8-H23 HydrophobicContact CE1-CB 4.02Å; Y8-H23 AromaticContact CE1-CD2 3.19Å; Y8-H23 WeakPolarHBondContact CE1-CD2 3.46Å; Y8-H23 AromaticContact CE1-CG 3.48Å; Y8-H23 VanDerWaalsContact CE1-CG 3.48Å; Y8-H23 AromaticContact CE1-NE2 3.6Å; Y8-H23 AromaticContact CZ-CD2 3.55Å; Y8-H23 AromaticContact CZ-NE2 3.52Å; Y8-H23 PolarHBondContact OH-NE2 3.31Å; F21-H23 HydrophobicContact CE1-CB 4.11Å; F21-H23 HydrophobicContact CZ-CB 4.11Å; H23-R34 CarbonylContact O-C 3.49Å; H23-R34 VanDerWaalsContact O-CA 3.26Å; H23-R34 WeakPolarHBondContact O-CA 3.38Å; H23-F35 HydrophobicContact CB-CB 4.19Å; H23-F35 PolarHBondContact N-O 2.73Å; H23-F35 PolarHBondContact O-N 3.44Å; H23-Y42 AromaticContact ND1-CE1 3.51Å; H23-Y42 AromaticContact ND1-CZ 3.75Å; H23-Y42 PolarHBondContact ND1-OH 2.83Å; H23-Y42 VanDerWaalsContact ND1-OH 3.09Å; H23-W56 AromaticContact CE1-CZ3 3.95Å |
| 24 | R | 98.5 | Very high | 97.3 | Very high | 58 Ų | 58 | 59.1 Ų | 59.1 | 22% | 0.219 | 28% | 0.278 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -124.2 | 126.1 | -178.8 | -54.3 | 171.6 | 67.6 | -167.4 | -0 | 109 | D6 K7 E9 E31 R34 | D6-R24 WeakPolarHBondContact CA-O 3.3Å; K7-R24 HydrophobicContact CB-CB 4.35Å; K7-R24 PolarHBondContact N-O 3.04Å; K7-R24 PolarHBondContact O-N 2.84Å; E9-R24 WeakPolarHBondContact OE1-CD 3.45Å; E9-R24 IonicContact OE1-CZ 3.99Å; E9-R24 IonicContact OE1-NE 3.43Å; E9-R24 IonicContact OE1-NH1 3.49Å; E9-R24 PolarHBondContact OE1-NH1 3.06Å; R24-E31 HydrophobicContact CB-CG 4.44Å; R24-E31 WeakPolarHBondContact CG-OE1 3.45Å; R24-E31 IonicContact CZ-OE1 3.63Å; R24-E31 IonicContact CZ-OE2 2.85Å; R24-E31 IonicContact NE-OE1 3.55Å; R24-E31 PolarHBondContact NE-OE1 2.99Å; R24-E31 IonicContact NE-OE2 3.57Å; R24-E31 PolarHBondContact NE-OE2 3.01Å; R24-E31 VanDerWaalsContact NE-OE2 3.12Å; R24-E31 IonicContact NH2-OE1 3.43Å; R24-E31 IonicContact NH2-OE2 2.66Å; R24-E31 PolarHBondContact NH2-OE2 2.82Å; R24-R34 HydrophobicContact CG-CG 4.4Å |
| 25 | D | 98.1 | Very high | 97.5 | Very high | 14 Ų | 14 | 52.5 Ų | 52.5 | 8% | 0.075 | 24% | 0.243 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -100 | 135.7 | 171.5 | -158.6 | -0.2 | 0 | 0 | 0 | 109.6 | Q4 E31 D32 L33 | Q4-D25 PolarHBondContact NE2-OD1 3.18Å; Q4-D25 PolarHBondContact NE2-OD2 3.09Å; D25-E31 VanDerWaalsContact O-CA 3.29Å; D25-E31 WeakPolarHBondContact O-CA 3.5Å; D25-E31 WeakPolarHBondContact O-CG 3.22Å; D25-D32 PolarHBondContact O-N 3Å; D25-D32 VanDerWaalsContact O-OD1 3.13Å; D25-L33 HydrophobicContact CB-CB 4.06Å; D25-L33 PolarHBondContact N-O 2.82Å |
| 26 | I | 98.4 | Very high | 97.8 | Very high | 12 Ų | 12 | 51.8 Ų | 51.8 | 6% | 0.062 | 23% | 0.232 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -138.6 | 110.1 | -168.7 | -51.4 | 172.6 | 0 | 0 | 0 | 109.7 | Q4 Q5 K7 E30 E31 | Q4-I26 CarbonylContact C-O 3.51Å; Q5-I26 HydrophobicContact CB-CB 4.28Å; Q5-I26 PolarHBondContact N-O 3.3Å; Q5-I26 WeakPolarHBondContact O-CB 3.24Å; Q5-I26 PolarHBondContact O-N 2.9Å; K7-I26 HydrophobicContact CD-CD1 4.05Å; K7-I26 HydrophobicContact CG-CD1 4.33Å; I26-E30 CarbonylContact C-O 3.58Å; I26-E30 WeakPolarHBondContact CA-O 3.47Å; I26-E31 HydrophobicContact CG1-CB 4.2Å; I26-E31 HydrophobicContact CG1-CG 4.42Å |
| 27 | Y | 97.3 | Very high | 97.8 | Very high | 91 Ų | 91 | 50.3 Ų | 50.3 | 36% | 0.357 | 22% | 0.224 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -89.9 | 112.7 | 169.6 | -170.7 | -101.5 | 0 | 0 | 0 | 110.3 | F2 Q29 E30 L48 | F2-Y27 HydrophobicContact CB-CE2 4.3Å; Y27-Q29 PolarHBondContact O-N 3.42Å; Y27-E30 PolarHBondContact N-O 3.02Å; Y27-E30 PolarHBondContact O-N 3.02Å; Y27-L48 HydrophobicContact CD1-CD2 4.35Å; Y27-L48 HydrophobicContact CG-CD2 4.31Å |
| 28 | N | 95.5 | Very high | 98 | Very high | 57 Ų | 57 | 48.6 Ų | 48.6 | 31% | 0.305 | 22% | 0.219 | S | C | . | . | T | Hydrogen-bonded Turn | trans | 58.6 | -84.6 | -170 | -57.8 | -58.2 | 0 | 0 | 0 | 113.3 | F2 L3 | F2-N28 WeakPolarHBondContact CA-OD1 3.5Å; L3-N28 PolarHBondContact N-OD1 2.86Å; L3-N28 WeakPolarHBondContact O-CA 3.48Å; L3-N28 PolarHBondContact O-N 2.76Å |
| 29 | Q | 95.6 | Very high | 98 | Very high | 189 Ų | 189 | 44.2 Ų | 44.2 | 88% | 0.883 | 21% | 0.209 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -137.2 | 2.3 | 177.9 | -63.3 | -177.5 | 0.9 | 0 | 0 | 111.1 | Y27 | Y27-Q29 PolarHBondContact O-N 3.42Š|
| 30 | E | 97.4 | Very high | 98 | Very high | 98 Ų | 98 | 44.2 Ų | 44.2 | 46% | 0.458 | 21% | 0.211 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -97.8 | 114.5 | 177.7 | -173.9 | 178.3 | 159.4 | 0 | 0 | 107.7 | I26 Y27 D32 T46 | I26-E30 CarbonylContact C-O 3.58Å; I26-E30 WeakPolarHBondContact CA-O 3.47Å; Y27-E30 PolarHBondContact N-O 3.02Å; Y27-E30 PolarHBondContact O-N 3.02Å; E30-D32 PolarHBondContact O-N 2.79Å; E30-T46 HydrophobicContact CG-CG2 3.84Å; E30-T46 WeakPolarHBondContact OE1-CB 3.41Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.32Å; E30-T46 PolarHBondContact OE1-OG1 2.93Å |
| 31 | E | 98.3 | Very high | 98 | Very high | 21 Ų | 21 | 44.4 Ų | 44.4 | 10% | 0.098 | 22% | 0.215 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -73.5 | 115.8 | 167.7 | 179.7 | -178 | -172.4 | 0 | 0 | 108.2 | R24 D25 I26 R34 V45 | R24-E31 HydrophobicContact CB-CG 4.44Å; R24-E31 WeakPolarHBondContact CG-OE1 3.45Å; R24-E31 IonicContact CZ-OE1 3.63Å; R24-E31 IonicContact CZ-OE2 2.85Å; R24-E31 IonicContact NE-OE1 3.55Å; R24-E31 PolarHBondContact NE-OE1 2.99Å; R24-E31 IonicContact NE-OE2 3.57Å; R24-E31 PolarHBondContact NE-OE2 3.01Å; R24-E31 VanDerWaalsContact NE-OE2 3.12Å; R24-E31 IonicContact NH2-OE1 3.43Å; R24-E31 IonicContact NH2-OE2 2.66Å; R24-E31 PolarHBondContact NH2-OE2 2.82Å; D25-E31 VanDerWaalsContact O-CA 3.29Å; D25-E31 WeakPolarHBondContact O-CA 3.5Å; D25-E31 WeakPolarHBondContact O-CG 3.22Å; I26-E31 HydrophobicContact CG1-CB 4.2Å; I26-E31 HydrophobicContact CG1-CG 4.42Å; E31-R34 IonicContact OE1-CZ 2.69Å; E31-R34 IonicContact OE1-NE 3.74Å; E31-R34 PolarHBondContact OE1-NE 2.02Å; E31-R34 IonicContact OE1-NH2 2.71Å; E31-R34 PolarHBondContact OE1-NH2 2.84Å; E31-R34 IonicContact OE2-CZ 2.63Å; E31-R34 IonicContact OE2-NH2 3.99Å; E31-R34 PolarHBondContact OE2-NH2 2.9Å; E31-V45 HydrophobicContact CG-CB 4.4Å; E31-V45 HydrophobicContact CG-CG1 4.46Å; E31-V45 HydrophobicContact CG-CG2 4.09Å; E31-V45 VanDerWaalsContact O-CB 3.29Å; E31-V45 WeakPolarHBondContact O-CB 3.3Å; E31-V45 VanDerWaalsContact O-CG1 3.26Å; E31-V45 WeakPolarHBondContact O-CG1 3.41Å |
| 32 | D | 97.9 | Very high | 98 | Very high | 7 Ų | 7 | 44.4 Ų | 44.4 | 4% | 0.037 | 22% | 0.215 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -101.7 | -28.7 | -174.7 | 52.1 | 11.9 | 0 | 0 | 0 | 112.4 | D25 E30 A44 V45 T46 L48 G49 | D25-D32 PolarHBondContact O-N 3Å; D25-D32 VanDerWaalsContact O-OD1 3.13Å; E30-D32 PolarHBondContact O-N 2.79Å; D32-A44 CarbonylContact O-C 3.58Å; D32-A44 WeakPolarHBondContact O-CA 3.39Å; D32-V45 PolarHBondContact O-N 2.94Å; D32-T46 PolarHBondContact O-N 3.24Å; D32-L48 HydrophobicContact CB-CB 4.05Å; D32-L48 HydrophobicContact CB-CD2 4.23Å; D32-L48 HydrophobicContact CB-CG 4.32Å; D32-L48 WeakPolarHBondContact OD2-CD2 3.41Å; D32-G49 WeakPolarHBondContact O-CA 3.41Å |
| 33 | L | 98.4 | Very high | 98 | Very high | 0 Ų | 0 | 50.8 Ų | 50.8 | 0% | 0 | 24% | 0.238 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -141.7 | 142.7 | -176.9 | -175.8 | 70.8 | 0 | 0 | 0 | 112 | D25 Y42 D52 A53 W56 | D25-L33 HydrophobicContact CB-CB 4.06Å; D25-L33 PolarHBondContact N-O 2.82Å; L33-Y42 HydrophobicContact CD1-CD1 4.21Å; L33-Y42 HydrophobicContact CD2-CD1 3.96Å; L33-Y42 HydrophobicContact CD2-CE1 4.42Å; L33-Y42 HydrophobicContact CG-CD1 3.88Å; L33-D52 HydrophobicContact CD2-CB 3.72Å; L33-A53 HydrophobicContact CD1-CB 3.55Å; L33-W56 HydrophobicContact CD2-CD2 4.24Å; L33-W56 HydrophobicContact CD2-CE3 3.45Å; L33-W56 VanDerWaalsContact CD2-CE3 3.45Å; L33-W56 HydrophobicContact CD2-CH2 3.89Å; L33-W56 HydrophobicContact CD2-CZ3 3.26Å; L33-W56 HydrophobicContact CG-CZ3 4.45Å |
| 34 | R | 98.6 | Very high | 98 | Very high | 75 Ų | 75 | 52.6 Ų | 52.6 | 28% | 0.283 | 25% | 0.254 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -141.7 | 135.9 | 177.5 | 178.4 | -174.3 | -64.2 | -178.8 | 4.8 | 112.2 | L22 H23 R24 E31 Y42 R43 V45 | L22-R34 HydrophobicContact CD2-CG 4.09Å; H23-R34 CarbonylContact O-C 3.49Å; H23-R34 VanDerWaalsContact O-CA 3.26Å; H23-R34 WeakPolarHBondContact O-CA 3.38Å; R24-R34 HydrophobicContact CG-CG 4.4Å; E31-R34 IonicContact OE1-CZ 2.69Å; E31-R34 IonicContact OE1-NE 3.74Å; E31-R34 PolarHBondContact OE1-NE 2.02Å; E31-R34 IonicContact OE1-NH2 2.71Å; E31-R34 PolarHBondContact OE1-NH2 2.84Å; E31-R34 IonicContact OE2-CZ 2.63Å; E31-R34 IonicContact OE2-NH2 3.99Å; E31-R34 PolarHBondContact OE2-NH2 2.9Å; R34-Y42 CarbonylContact O-C 3.59Å; R34-Y42 VanDerWaalsContact O-CA 3.3Å; R34-Y42 WeakPolarHBondContact O-CA 3.29Å; R34-R43 PolarHBondContact N-O 3.01Å; R34-R43 PolarHBondContact O-N 2.82Å; R34-V45 HydrophobicContact CB-CG2 3.85Å |
| 35 | F | 98.8 | Very high | 98 | Very high | 0 Ų | 0 | 53.2 Ų | 53.2 | 0% | 0 | 26% | 0.264 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -101.6 | 135.8 | 155.9 | 176.4 | -84.5 | 0 | 0 | 0 | 109.8 | F21 L22 H23 G40 Y42 L63 R66 R67 | F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.89Å; F21-F35 HydrophobicContact CD1-CE1 3.89Å; F21-F35 AromaticContact CE1-CD1 3.94Å; F21-F35 HydrophobicContact CE1-CD1 3.94Å; F21-F35 HydrophobicContact CE1-CE1 4.22Å; L22-F35 WeakPolarHBondContact CA-O 3.35Å; H23-F35 HydrophobicContact CB-CB 4.19Å; H23-F35 PolarHBondContact N-O 2.73Å; H23-F35 PolarHBondContact O-N 3.44Å; F35-G40 VanDerWaalsContact CE2-C 3.5Å; F35-Y42 HydrophobicContact CB-CD1 3.58Å; F35-Y42 HydrophobicContact CB-CD2 4.19Å; F35-Y42 HydrophobicContact CB-CE1 3.39Å; F35-Y42 HydrophobicContact CB-CE2 4.02Å; F35-Y42 HydrophobicContact CB-CG 3.99Å; F35-Y42 AromaticContact CD2-CD2 3.94Å; F35-Y42 HydrophobicContact CD2-CD2 3.94Å; F35-Y42 AromaticContact CD2-CE2 3.93Å; F35-Y42 HydrophobicContact CD2-CE2 3.93Å; F35-Y42 HydrophobicContact CD2-CG 4.38Å; F35-Y42 HydrophobicContact CG-CE1 4.47Å; F35-Y42 HydrophobicContact CG-CE2 4.31Å; F35-L63 HydrophobicContact CD2-CD1 4.09Å; F35-L63 HydrophobicContact CE2-CD1 3.66Å; F35-R66 HydrophobicContact CD1-CB 4.21Å; F35-R66 HydrophobicContact CD2-CB 4.07Å; F35-R66 HydrophobicContact CE1-CB 3.99Å; F35-R66 WeakPolarHBondContact CE1-O 3.34Å; F35-R66 HydrophobicContact CE2-CB 3.85Å; F35-R66 HydrophobicContact CG-CB 4.25Å; F35-R66 HydrophobicContact CZ-CB 3.81Å; F35-R67 HydrophobicContact CE2-CG 4.28Å; F35-R67 HydrophobicContact CZ-CG 3.86Å |
| 36 | D | 98.6 | Very high | 98 | Very high | 16 Ų | 16 | 54.3 Ų | 54.3 | 9% | 0.086 | 27% | 0.271 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -129.9 | 121.4 | 179 | -176.4 | -9.3 | 0 | 0 | 0 | 108.6 | R20 L22 D38 V39 G40 | R20-D36 IonicContact CZ-OD1 3.12Å; R20-D36 IonicContact CZ-OD2 3.81Å; R20-D36 IonicContact NE-OD1 3.87Å; R20-D36 PolarHBondContact NE-OD1 2.66Å; R20-D36 IonicContact NE-OD2 2.66Å; R20-D36 PolarHBondContact NE-OD2 3.41Å; R20-D36 IonicContact NH2-OD1 3.92Å; R20-D36 IonicContact NH2-OD2 3.63Å; R20-D36 PolarHBondContact NH2-OD2 2.91Å; L22-D36 HydrophobicContact CD2-CB 4.09Å; D36-D38 PolarHBondContact O-N 2.82Å; D36-D38 PolarHBondContact OD1-N 3.01Å; D36-D38 VanDerWaalsContact OD1-N 3.16Å; D36-V39 HydrophobicContact CB-CB 4.28Å; D36-V39 HydrophobicContact CB-CG2 3.97Å; D36-V39 CarbonylContact O-C 3.59Å; D36-V39 PolarHBondContact O-N 2.84Å; D36-G40 PolarHBondContact O-N 3.05Å |
| 37 | S | 98.4 | Very high | 97.9 | Very high | 27 Ų | 27 | 60.2 Ų | 60.2 | 19% | 0.189 | 30% | 0.299 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -61.1 | -27.5 | -177.1 | 62.7 | 0 | 0 | 0 | 0 | 113.5 | R20 F21 V39 V70 | R20-S37 WeakPolarHBondContact CA-OG 3.2Å; F21-S37 PolarHBondContact N-OG 2.98Å; F21-S37 PolarHBondContact O-N 3.43Å; F21-S37 PolarHBondContact O-OG 3.41Å; S37-V39 PolarHBondContact O-N 3.29Å; S37-V70 VanDerWaalsContact CB-CG2 3.46Å |
| 38 | D | 98.1 | Very high | 97.9 | Very high | 111 Ų | 111 | 60.2 Ų | 60.2 | 59% | 0.594 | 30% | 0.304 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -71.2 | -20.8 | 177.3 | -69.2 | -6 | 0 | 0 | 0 | 111.8 | R20 D36 | R20-D38 WeakPolarHBondContact CD-OD2 3.49Å; R20-D38 IonicContact NE-OD2 2.98Å; D36-D38 PolarHBondContact O-N 2.82Å; D36-D38 PolarHBondContact OD1-N 3.01Å; D36-D38 VanDerWaalsContact OD1-N 3.16Å |
| 39 | V | 98.3 | Very high | 98 | Very high | 57 Ų | 57 | 57.5 Ų | 57.5 | 35% | 0.345 | 29% | 0.29 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -98.1 | -38.9 | 175.8 | -172.9 | 0 | 0 | 0 | 0 | 110.9 | D36 S37 E41 R43 | D36-V39 HydrophobicContact CB-CB 4.28Å; D36-V39 HydrophobicContact CB-CG2 3.97Å; D36-V39 CarbonylContact O-C 3.59Å; D36-V39 PolarHBondContact O-N 2.84Å; S37-V39 PolarHBondContact O-N 3.29Å; V39-E41 HydrophobicContact CG1-CG 3.96Å; V39-R43 VanDerWaalsContact CG1-CZ 3.45Å |
| 40 | G | 97.9 | Very high | 98.1 | Very high | 10 Ų | 10 | 54.2 Ų | 54.2 | 10% | 0.103 | 27% | 0.269 | C | S | . | . | T | Hydrogen-bonded Turn | trans | 82 | 15.7 | 177.7 | 0 | 0 | 0 | 0 | 0 | 115 | F35 D36 R67 | F35-G40 VanDerWaalsContact CE2-C 3.5Å; D36-G40 PolarHBondContact O-N 3.05Å; G40-R67 VanDerWaalsContact O-CZ 3.27Å; G40-R67 PolarHBondContact O-NE 3.35Å; G40-R67 PolarHBondContact O-NH2 2.88Å |
| 41 | E | 98.4 | Very high | 98.2 | Very high | 76 Ų | 76 | 53.4 Ų | 53.4 | 36% | 0.355 | 27% | 0.273 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -151.2 | 164.4 | 177.5 | 71.6 | -172.3 | -179.8 | 0 | 0 | 112.4 | V39 R43 L63 | V39-E41 HydrophobicContact CG1-CG 3.96Å; E41-R43 HydrophobicContact CG-CG 4.46Å; E41-R43 IonicContact OE1-NE 3.95Å; E41-R43 IonicContact OE1-NH2 3.96Å; E41-L63 HydrophobicContact CB-CD1 4.49Å |
| 42 | Y | 98.6 | Very high | 98.1 | Very high | 3 Ų | 3 | 55.4 Ų | 55.4 | 1% | 0.012 | 28% | 0.284 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -76.7 | 136.8 | 171.4 | -76.9 | -85.9 | 0 | 0 | 0 | 111 | H23 L33 R34 F35 W56 N57 F62 L63 R66 | H23-Y42 AromaticContact ND1-CE1 3.51Å; H23-Y42 AromaticContact ND1-CZ 3.75Å; H23-Y42 PolarHBondContact ND1-OH 2.83Å; H23-Y42 VanDerWaalsContact ND1-OH 3.09Å; L33-Y42 HydrophobicContact CD1-CD1 4.21Å; L33-Y42 HydrophobicContact CD2-CD1 3.96Å; L33-Y42 HydrophobicContact CD2-CE1 4.42Å; L33-Y42 HydrophobicContact CG-CD1 3.88Å; R34-Y42 CarbonylContact O-C 3.59Å; R34-Y42 VanDerWaalsContact O-CA 3.3Å; R34-Y42 WeakPolarHBondContact O-CA 3.29Å; F35-Y42 HydrophobicContact CB-CD1 3.58Å; F35-Y42 HydrophobicContact CB-CD2 4.19Å; F35-Y42 HydrophobicContact CB-CE1 3.39Å; F35-Y42 HydrophobicContact CB-CE2 4.02Å; F35-Y42 HydrophobicContact CB-CG 3.99Å; F35-Y42 AromaticContact CD2-CD2 3.94Å; F35-Y42 HydrophobicContact CD2-CD2 3.94Å; F35-Y42 AromaticContact CD2-CE2 3.93Å; F35-Y42 HydrophobicContact CD2-CE2 3.93Å; F35-Y42 HydrophobicContact CD2-CG 4.38Å; F35-Y42 HydrophobicContact CG-CE1 4.47Å; F35-Y42 HydrophobicContact CG-CE2 4.31Å; Y42-W56 AromaticContact CD1-CE3 3.58Å; Y42-W56 HydrophobicContact CD1-CE3 3.58Å; Y42-W56 HydrophobicContact CD1-CZ3 4.01Å; Y42-W56 HydrophobicContact CD2-CB 3.86Å; Y42-W56 HydrophobicContact CD2-CE3 4.09Å; Y42-W56 AromaticContact CE1-CE3 3.27Å; Y42-W56 HydrophobicContact CE1-CE3 3.27Å; Y42-W56 AromaticContact CE1-CZ3 3.44Å; Y42-W56 HydrophobicContact CE1-CZ3 3.44Å; Y42-W56 VanDerWaalsContact CE1-CZ3 3.44Å; Y42-W56 HydrophobicContact CE2-CB 4.18Å; Y42-W56 AromaticContact CE2-CE3 3.83Å; Y42-W56 HydrophobicContact CE2-CE3 3.83Å; Y42-W56 HydrophobicContact CG-CB 4.32Å; Y42-W56 AromaticContact CG-CE3 3.97Å; Y42-W56 HydrophobicContact CG-CE3 3.97Å; Y42-W56 AromaticContact CZ-CE3 3.4Å; Y42-W56 AromaticContact CZ-CZ3 3.81Å; Y42-N57 WeakPolarHBondContact CB-OD1 3.25Å; Y42-N57 PolarHBondContact N-OD1 2.88Å; Y42-N57 PolarHBondContact O-ND2 2.86Å; Y42-F62 HydrophobicContact CD2-CE1 4.41Å; Y42-F62 HydrophobicContact CE2-CD1 4.08Å; Y42-F62 AromaticContact CE2-CE1 3.42Å; Y42-F62 HydrophobicContact CE2-CE1 3.42Å; Y42-F62 VanDerWaalsContact CE2-CE1 3.42Å; Y42-F62 HydrophobicContact CE2-CZ 4.26Å; Y42-F62 AromaticContact CZ-CE1 3.7Å; Y42-F62 WeakPolarHBondContact OH-CE1 3.4Å; Y42-F62 WeakPolarHBondContact OH-CZ 3.33Å; Y42-L63 HydrophobicContact CD2-CD1 4.4Å; Y42-R66 HydrophobicContact CE2-CG 4.08Å; Y42-R66 WeakPolarHBondContact OH-CD 3.37Å; Y42-R66 WeakPolarHBondContact OH-CG 3.43Å; Y42-R66 PolarHBondContact OH-NE 2.69Å |
| 43 | R | 98.5 | Very high | 98.2 | Very high | 141 Ų | 141 | 55.4 Ų | 55.4 | 53% | 0.532 | 29% | 0.285 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -126.7 | 130.2 | 173.4 | -69.2 | -169.6 | 171.9 | 174.6 | 1.6 | 109.9 | R34 V39 E41 V45 | R34-R43 PolarHBondContact N-O 3.01Å; R34-R43 PolarHBondContact O-N 2.82Å; V39-R43 VanDerWaalsContact CG1-CZ 3.45Å; E41-R43 HydrophobicContact CG-CG 4.46Å; E41-R43 IonicContact OE1-NE 3.95Å; E41-R43 IonicContact OE1-NH2 3.96Å; R43-V45 PolarHBondContact O-N 3.19Å |
| 44 | A | 98.2 | Very high | 98.1 | Very high | 41 Ų | 41 | 61.8 Ų | 61.8 | 34% | 0.339 | 32% | 0.315 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -63.4 | 121.8 | 166.8 | 0 | 0 | 0 | 0 | 0 | 108.6 | D32 R50 A53 | D32-A44 CarbonylContact O-C 3.58Å; D32-A44 WeakPolarHBondContact O-CA 3.39Å; A44-R50 HydrophobicContact CB-CB 4.24Å; A44-A53 HydrophobicContact CB-CB 4.14Å |
| 45 | V | 98.2 | Very high | 98.1 | Very high | 71 Ų | 71 | 64.6 Ų | 64.6 | 43% | 0.43 | 33% | 0.326 | S | S | . | . | S | Bend | trans | -84.3 | -32.7 | 174 | 179 | 0 | 0 | 0 | 0 | 109.6 | E31 D32 R34 R43 | E31-V45 HydrophobicContact CG-CB 4.4Å; E31-V45 HydrophobicContact CG-CG1 4.46Å; E31-V45 HydrophobicContact CG-CG2 4.09Å; E31-V45 VanDerWaalsContact O-CB 3.29Å; E31-V45 WeakPolarHBondContact O-CB 3.3Å; E31-V45 VanDerWaalsContact O-CG1 3.26Å; E31-V45 WeakPolarHBondContact O-CG1 3.41Å; D32-V45 PolarHBondContact O-N 2.94Å; R34-V45 HydrophobicContact CB-CG2 3.85Å; R43-V45 PolarHBondContact O-N 3.19Å |
| 46 | T | 97.9 | Very high | 98.1 | Very high | 38 Ų | 38 | 67.1 Ų | 67.1 | 23% | 0.233 | 34% | 0.336 | C | S | . | . | S | Bend | trans | -131.9 | 173 | 171.6 | 75.3 | 0 | 0 | 0 | 0 | 111.2 | E30 D32 L48 G49 | E30-T46 HydrophobicContact CG-CG2 3.84Å; E30-T46 WeakPolarHBondContact OE1-CB 3.41Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.32Å; E30-T46 PolarHBondContact OE1-OG1 2.93Å; D32-T46 PolarHBondContact O-N 3.24Å; T46-L48 PolarHBondContact O-N 2.87Å; T46-G49 PolarHBondContact O-N 2.87Å |
| 47 | E | 97 | Very high | 98.1 | Very high | 135 Ų | 135 | 67.9 Ų | 67.9 | 63% | 0.631 | 34% | 0.34 | S | S | * | . | G | 310 helix | trans | -58.6 | -29.8 | -178.7 | -68.7 | -63.5 | 118.9 | 0 | 0 | 112.9 | G49 R50 | E47-G49 VanDerWaalsContact C-N 3.31Å; E47-G49 PolarHBondContact O-N 3.2Å; E47-R50 PolarHBondContact O-N 2.94Å; E47-R50 IonicContact OE1-CZ 3.17Å; E47-R50 IonicContact OE1-NH2 2.85Å; E47-R50 PolarHBondContact OE1-NH2 3.32Å; E47-R50 IonicContact OE2-CZ 3.8Å; E47-R50 VanDerWaalsContact OE2-CZ 3.26Å; E47-R50 IonicContact OE2-NE 3.32Å; E47-R50 IonicContact OE2-NH1 2.69Å; E47-R50 IonicContact OE2-NH2 2.75Å; E47-R50 PolarHBondContact OE2-NH2 2.94Å |
| 48 | L | 96.7 | Very high | 98.1 | Very high | 91 Ų | 91 | 70 Ų | 70 | 48% | 0.476 | 36% | 0.355 | S | S | . | . | G | 310 helix | trans | -61.4 | -38.8 | -179.6 | -176.1 | 62.6 | 0 | 0 | 0 | 112 | Y27 D32 T46 R50 P51 | Y27-L48 HydrophobicContact CD1-CD2 4.35Å; Y27-L48 HydrophobicContact CG-CD2 4.31Å; D32-L48 HydrophobicContact CB-CB 4.05Å; D32-L48 HydrophobicContact CB-CD2 4.23Å; D32-L48 HydrophobicContact CB-CG 4.32Å; D32-L48 WeakPolarHBondContact OD2-CD2 3.41Å; T46-L48 PolarHBondContact O-N 2.87Å; L48-R50 VanDerWaalsContact C-N 3.34Å; L48-R50 PolarHBondContact O-N 2.85Å; L48-P51 WeakPolarHBondContact O-CD 3.44Å |
| 49 | G | 98 | Very high | 98.1 | Very high | 0 Ų | 0 | 68.6 Ų | 68.6 | 0% | 0 | 35% | 0.345 | C | S | . | . | G | 310 helix | trans | -83.4 | -1.3 | -177.8 | 0 | 0 | 0 | 0 | 0 | 114.9 | D32 T46 E47 D52 A53 | D32-G49 WeakPolarHBondContact O-CA 3.41Å; T46-G49 PolarHBondContact O-N 2.87Å; E47-G49 VanDerWaalsContact C-N 3.31Å; E47-G49 PolarHBondContact O-N 3.2Å; G49-D52 PolarHBondContact O-N 2.95Å; G49-A53 WeakPolarHBondContact O-CB 2.88Å; G49-A53 PolarHBondContact O-N 3.14Å |
| 50 | R | 98.3 | Very high | 98 | Very high | 120 Ų | 120 | 72.2 Ų | 72.2 | 45% | 0.453 | 36% | 0.356 | S | S | . | . | H | α-helix | trans | -59.5 | -48.1 | -178.7 | -170.8 | -175.2 | -62.8 | -176.9 | 3.8 | 113.2 | A44 E47 L48 D52 A53 E54 | A44-R50 HydrophobicContact CB-CB 4.24Å; E47-R50 PolarHBondContact O-N 2.94Å; E47-R50 IonicContact OE1-CZ 3.17Å; E47-R50 IonicContact OE1-NH2 2.85Å; E47-R50 PolarHBondContact OE1-NH2 3.32Å; E47-R50 IonicContact OE2-CZ 3.8Å; E47-R50 VanDerWaalsContact OE2-CZ 3.26Å; E47-R50 IonicContact OE2-NE 3.32Å; E47-R50 IonicContact OE2-NH1 2.69Å; E47-R50 IonicContact OE2-NH2 2.75Å; E47-R50 PolarHBondContact OE2-NH2 2.94Å; L48-R50 VanDerWaalsContact C-N 3.34Å; L48-R50 PolarHBondContact O-N 2.85Å; R50-D52 VanDerWaalsContact C-N 3.29Å; R50-D52 PolarHBondContact O-N 3Å; R50-A53 PolarHBondContact O-N 2.82Å; R50-E54 WeakPolarHBondContact O-CG 3.22Å; R50-E54 PolarHBondContact O-N 2.89Å; R50-E54 VanDerWaalsContact O-N 3.1Å |
| 51 | P | 98.3 | Very high | 98 | Very high | 82 Ų | 82 | 78.2 Ų | 78.2 | 53% | 0.532 | 39% | 0.386 | S | S | . | . | H | α-helix | trans | -60.1 | -40.8 | 178.7 | -22 | 34.8 | 0 | 0 | 0 | 112.2 | L48 E54 Y55 | L48-P51 WeakPolarHBondContact O-CD 3.44Å; P51-E54 PolarHBondContact O-N 2.81Å; P51-Y55 WeakPolarHBondContact O-CB 3.07Å; P51-Y55 PolarHBondContact O-N 2.6Å |
| 52 | D | 97.9 | Very high | 98 | Very high | 62 Ų | 62 | 77.6 Ų | 77.6 | 33% | 0.332 | 38% | 0.382 | S | S | . | . | H | α-helix | trans | -71.6 | -38.7 | -179.1 | -63.7 | -48.3 | 0 | 0 | 0 | 112.2 | L33 G49 R50 E54 Y55 W56 | L33-D52 HydrophobicContact CD2-CB 3.72Å; G49-D52 PolarHBondContact O-N 2.95Å; R50-D52 VanDerWaalsContact C-N 3.29Å; R50-D52 PolarHBondContact O-N 3Å; D52-E54 PolarHBondContact O-N 3.02Å; D52-Y55 PolarHBondContact O-N 3.42Å; D52-W56 WeakPolarHBondContact O-CB 3.14Å; D52-W56 PolarHBondContact O-N 3.47Å |
| 53 | A | 98.4 | Very high | 97.9 | Very high | 8 Ų | 8 | 77.6 Ų | 77.6 | 7% | 0.066 | 38% | 0.382 | C | S | . | . | H | α-helix | trans | -59 | -47.7 | 173.4 | 0 | 0 | 0 | 0 | 0 | 111.6 | L33 A44 G49 R50 N57 | L33-A53 HydrophobicContact CD1-CB 3.55Å; A44-A53 HydrophobicContact CB-CB 4.14Å; G49-A53 WeakPolarHBondContact O-CB 2.88Å; G49-A53 PolarHBondContact O-N 3.14Å; R50-A53 PolarHBondContact O-N 2.82Å; A53-N57 VanDerWaalsContact O-CB 3.22Å; A53-N57 WeakPolarHBondContact O-CB 3.26Å; A53-N57 PolarHBondContact O-N 3.37Å; A53-N57 VanDerWaalsContact O-N 3.08Å; A53-N57 PolarHBondContact O-ND2 2.95Å |
| 54 | E | 98.1 | Very high | 97.9 | Very high | 133 Ų | 133 | 75.5 Ų | 75.5 | 62% | 0.621 | 38% | 0.378 | S | S | * | . | H | α-helix | trans | -62.1 | -47.8 | 177.4 | -71.9 | 175.6 | -168.4 | 0 | 0 | 111.3 | R50 P51 D52 S58 | R50-E54 WeakPolarHBondContact O-CG 3.22Å; R50-E54 PolarHBondContact O-N 2.89Å; R50-E54 VanDerWaalsContact O-N 3.1Å; P51-E54 PolarHBondContact O-N 2.81Å; D52-E54 PolarHBondContact O-N 3.02Å; E54-S58 PolarHBondContact O-N 2.87Å |
| 55 | Y | 98.3 | Very high | 97.9 | Very high | 134 Ų | 134 | 79 Ų | 79 | 53% | 0.525 | 39% | 0.391 | S | S | . | . | H | α-helix | trans | -64 | -51.2 | -178.7 | -179.8 | -116.7 | 0 | 0 | 0 | 111.9 | P51 D52 N57 S58 Q59 | P51-Y55 WeakPolarHBondContact O-CB 3.07Å; P51-Y55 PolarHBondContact O-N 2.6Å; D52-Y55 PolarHBondContact O-N 3.42Å; Y55-N57 PolarHBondContact O-N 3.02Å; Y55-S58 WeakPolarHBondContact O-CB 3.34Å; Y55-S58 PolarHBondContact O-N 2.97Å; Y55-S58 VanDerWaalsContact O-N 3.13Å; Y55-S58 PolarHBondContact O-OG 2.84Å; Y55-Q59 PolarHBondContact O-N 2.98Å |
| 56 | W | 98.1 | Very high | 97.9 | Very high | 53 Ų | 53 | 78 Ų | 78 | 20% | 0.201 | 38% | 0.38 | C | S | . | . | H | α-helix | trans | -68.8 | -33.4 | -177.1 | -69.7 | -1.5 | 0 | 0 | 0 | 113.1 | H23 L33 Y42 D52 S58 Q59 F62 | H23-W56 AromaticContact CE1-CZ3 3.95Å; L33-W56 HydrophobicContact CD2-CD2 4.24Å; L33-W56 HydrophobicContact CD2-CE3 3.45Å; L33-W56 VanDerWaalsContact CD2-CE3 3.45Å; L33-W56 HydrophobicContact CD2-CH2 3.89Å; L33-W56 HydrophobicContact CD2-CZ3 3.26Å; L33-W56 HydrophobicContact CG-CZ3 4.45Å; Y42-W56 AromaticContact CD1-CE3 3.58Å; Y42-W56 HydrophobicContact CD1-CE3 3.58Å; Y42-W56 HydrophobicContact CD1-CZ3 4.01Å; Y42-W56 HydrophobicContact CD2-CB 3.86Å; Y42-W56 HydrophobicContact CD2-CE3 4.09Å; Y42-W56 AromaticContact CE1-CE3 3.27Å; Y42-W56 HydrophobicContact CE1-CE3 3.27Å; Y42-W56 AromaticContact CE1-CZ3 3.44Å; Y42-W56 HydrophobicContact CE1-CZ3 3.44Å; Y42-W56 VanDerWaalsContact CE1-CZ3 3.44Å; Y42-W56 HydrophobicContact CE2-CB 4.18Å; Y42-W56 AromaticContact CE2-CE3 3.83Å; Y42-W56 HydrophobicContact CE2-CE3 3.83Å; Y42-W56 HydrophobicContact CG-CB 4.32Å; Y42-W56 AromaticContact CG-CE3 3.97Å; Y42-W56 HydrophobicContact CG-CE3 3.97Å; Y42-W56 AromaticContact CZ-CE3 3.4Å; Y42-W56 AromaticContact CZ-CZ3 3.81Å; D52-W56 WeakPolarHBondContact O-CB 3.14Å; D52-W56 PolarHBondContact O-N 3.47Å; W56-S58 PolarHBondContact O-N 2.72Å; W56-Q59 PolarHBondContact O-N 2.63Å; W56-F62 HydrophobicContact CB-CD1 4.09Å; W56-F62 HydrophobicContact CB-CE1 3.9Å; W56-F62 AromaticContact CD2-CE1 3.75Å; W56-F62 HydrophobicContact CD2-CE1 3.75Å; W56-F62 HydrophobicContact CD2-CZ 4.27Å; W56-F62 AromaticContact CE3-CE1 3.88Å; W56-F62 HydrophobicContact CE3-CE1 3.88Å; W56-F62 HydrophobicContact CE3-CZ 4.28Å; W56-F62 HydrophobicContact CG-CD1 4.27Å; W56-F62 AromaticContact CG-CE1 3.77Å; W56-F62 HydrophobicContact CG-CE1 3.77Å |
| 57 | N | 98.5 | Very high | 97.9 | Very high | 33 Ų | 33 | 81 Ų | 81 | 18% | 0.176 | 39% | 0.387 | C | S | . | . | H | α-helix | trans | -69.9 | -21 | 173.9 | -71.9 | -27.8 | 0 | 0 | 0 | 113.3 | Y42 A53 Y55 | Y42-N57 WeakPolarHBondContact CB-OD1 3.25Å; Y42-N57 PolarHBondContact N-OD1 2.88Å; Y42-N57 PolarHBondContact O-ND2 2.86Å; A53-N57 VanDerWaalsContact O-CB 3.22Å; A53-N57 WeakPolarHBondContact O-CB 3.26Å; A53-N57 PolarHBondContact O-N 3.37Å; A53-N57 VanDerWaalsContact O-N 3.08Å; A53-N57 PolarHBondContact O-ND2 2.95Å; Y55-N57 PolarHBondContact O-N 3.02Å |
| 58 | S | 98.2 | Very high | 98 | Very high | 70 Ų | 70 | 76.5 Ų | 76.5 | 49% | 0.49 | 37% | 0.372 | S | S | . | . | H | α-helix | trans | -76.4 | -24.8 | 173.4 | 81.5 | 0 | 0 | 0 | 0 | 113 | E54 Y55 W56 K60 | E54-S58 PolarHBondContact O-N 2.87Å; Y55-S58 WeakPolarHBondContact O-CB 3.34Å; Y55-S58 PolarHBondContact O-N 2.97Å; Y55-S58 VanDerWaalsContact O-N 3.13Å; Y55-S58 PolarHBondContact O-OG 2.84Å; W56-S58 PolarHBondContact O-N 2.72Å; S58-K60 PolarHBondContact O-N 3.28Å |
| 59 | Q | 98.3 | Very high | 98.1 | Very high | 82 Ų | 82 | 72.3 Ų | 72.3 | 38% | 0.383 | 35% | 0.351 | S | S | . | . | trans | -83.7 | 93.8 | 179.5 | -58.4 | -63.1 | -31.9 | 0 | 0 | 110.2 | Y55 W56 D61 F62 L63 | Y55-Q59 PolarHBondContact O-N 2.98Å; W56-Q59 PolarHBondContact O-N 2.63Å; Q59-D61 PolarHBondContact O-N 2.97Å; Q59-F62 HydrophobicContact CB-CB 3.88Å; Q59-F62 PolarHBondContact O-N 3.29Å; Q59-L63 WeakPolarHBondContact O-CB 3.43Å; Q59-L63 PolarHBondContact O-N 3.27Å | ||
| 60 | K | 96.8 | Very high | 98.1 | Very high | 133 Ų | 133 | 73.1 Ų | 73.1 | 58% | 0.578 | 36% | 0.356 | S | S | * | . | H | α-helix | trans | -61.3 | -45.8 | -172.4 | -64.7 | -54.9 | -178.4 | -164.5 | 0 | 114 | S58 F62 L63 E64 | S58-K60 PolarHBondContact O-N 3.28Å; K60-F62 VanDerWaalsContact C-N 3.34Å; K60-F62 PolarHBondContact O-N 2.88Å; K60-L63 PolarHBondContact O-N 3.45Å; K60-E64 WeakPolarHBondContact O-CG 3.34Å; K60-E64 PolarHBondContact O-N 2.85Å |
| 61 | D | 97.8 | Very high | 98.1 | Very high | 137 Ų | 137 | 71.8 Ų | 71.8 | 73% | 0.733 | 36% | 0.358 | S | S | * | . | H | α-helix | trans | -62.4 | -44.1 | -179.1 | -58.5 | -22.1 | 0 | 0 | 0 | 111 | Q59 L63 E64 D65 | Q59-D61 PolarHBondContact O-N 2.97Å; D61-L63 VanDerWaalsContact C-N 3.34Å; D61-L63 PolarHBondContact O-N 3.15Å; D61-E64 PolarHBondContact O-N 3.13Å; D61-D65 PolarHBondContact O-N 2.74Å |
| 62 | F | 97.3 | Very high | 98.1 | Very high | 62 Ų | 62 | 72.1 Ų | 72.1 | 27% | 0.272 | 36% | 0.358 | S | S | . | . | H | α-helix | trans | -62.1 | -40.3 | 176.4 | -179.7 | -108.8 | 0 | 0 | 0 | 112.5 | Y42 W56 Q59 K60 D65 R66 | Y42-F62 HydrophobicContact CD2-CE1 4.41Å; Y42-F62 HydrophobicContact CE2-CD1 4.08Å; Y42-F62 AromaticContact CE2-CE1 3.42Å; Y42-F62 HydrophobicContact CE2-CE1 3.42Å; Y42-F62 VanDerWaalsContact CE2-CE1 3.42Å; Y42-F62 HydrophobicContact CE2-CZ 4.26Å; Y42-F62 AromaticContact CZ-CE1 3.7Å; Y42-F62 WeakPolarHBondContact OH-CE1 3.4Å; Y42-F62 WeakPolarHBondContact OH-CZ 3.33Å; W56-F62 HydrophobicContact CB-CD1 4.09Å; W56-F62 HydrophobicContact CB-CE1 3.9Å; W56-F62 AromaticContact CD2-CE1 3.75Å; W56-F62 HydrophobicContact CD2-CE1 3.75Å; W56-F62 HydrophobicContact CD2-CZ 4.27Å; W56-F62 AromaticContact CE3-CE1 3.88Å; W56-F62 HydrophobicContact CE3-CE1 3.88Å; W56-F62 HydrophobicContact CE3-CZ 4.28Å; W56-F62 HydrophobicContact CG-CD1 4.27Å; W56-F62 AromaticContact CG-CE1 3.77Å; W56-F62 HydrophobicContact CG-CE1 3.77Å; Q59-F62 HydrophobicContact CB-CB 3.88Å; Q59-F62 PolarHBondContact O-N 3.29Å; K60-F62 VanDerWaalsContact C-N 3.34Å; K60-F62 PolarHBondContact O-N 2.88Å; F62-D65 PolarHBondContact O-N 3.28Å; F62-R66 HydrophobicContact CE1-CG 4.34Å; F62-R66 HydrophobicContact CZ-CG 4.29Å; F62-R66 VanDerWaalsContact O-CG 3.29Å; F62-R66 WeakPolarHBondContact O-CG 3.34Å; F62-R66 PolarHBondContact O-N 2.77Å; F62-R66 VanDerWaalsContact O-N 3.13Å |
| 63 | L | 98 | Very high | 98.1 | Very high | 4 Ų | 4 | 71.8 Ų | 71.8 | 2% | 0.021 | 36% | 0.359 | C | S | . | . | H | α-helix | trans | -68.8 | -40.4 | 179.7 | -175.8 | 61.7 | 0 | 0 | 0 | 112.1 | F35 E41 Y42 Q59 K60 D61 R66 R67 | F35-L63 HydrophobicContact CD2-CD1 4.09Å; F35-L63 HydrophobicContact CE2-CD1 3.66Å; E41-L63 HydrophobicContact CB-CD1 4.49Å; Y42-L63 HydrophobicContact CD2-CD1 4.4Å; Q59-L63 WeakPolarHBondContact O-CB 3.43Å; Q59-L63 PolarHBondContact O-N 3.27Å; K60-L63 PolarHBondContact O-N 3.45Å; D61-L63 VanDerWaalsContact C-N 3.34Å; D61-L63 PolarHBondContact O-N 3.15Å; L63-R66 PolarHBondContact O-N 3.26Å; L63-R67 WeakPolarHBondContact O-CG 3.44Å; L63-R67 PolarHBondContact O-N 3.42Å |
| 64 | E | 98.2 | Very high | 98.1 | Very high | 96 Ų | 96 | 71.5 Ų | 71.5 | 45% | 0.449 | 36% | 0.356 | S | S | . | . | H | α-helix | trans | -64.9 | -41.3 | 174.4 | -69.9 | -55.2 | 135.9 | 0 | 0 | 112 | K60 D61 R66 R67 A68 | K60-E64 WeakPolarHBondContact O-CG 3.34Å; K60-E64 PolarHBondContact O-N 2.85Å; D61-E64 PolarHBondContact O-N 3.13Å; E64-R66 VanDerWaalsContact C-N 3.26Å; E64-R66 PolarHBondContact O-N 3.38Å; E64-R67 WeakPolarHBondContact O-CB 3.26Å; E64-R67 PolarHBondContact O-N 2.71Å; E64-R67 VanDerWaalsContact O-N 3.15Å; E64-R67 IonicContact OE1-CZ 3.76Å; E64-R67 IonicContact OE1-NE 2.73Å; E64-R67 IonicContact OE1-NH1 2.72Å; E64-R67 PolarHBondContact OE1-NH1 2.62Å; E64-A68 WeakPolarHBondContact O-CB 3.5Å; E64-A68 PolarHBondContact O-N 2.96Å |
| 65 | D | 98 | Very high | 98.1 | Very high | 114 Ų | 114 | 68.7 Ų | 68.7 | 61% | 0.61 | 34% | 0.339 | S | S | * | . | H | α-helix | trans | -58.2 | -39.7 | 173.8 | -77.4 | -14.8 | 0 | 0 | 0 | 111.7 | D61 F62 A68 A69 | D61-D65 PolarHBondContact O-N 2.74Å; F62-D65 PolarHBondContact O-N 3.28Å; D65-A68 PolarHBondContact O-N 2.95Å; D65-A69 PolarHBondContact O-N 2.91Å |
| 66 | R | 97.9 | Very high | 98.1 | Very high | 52 Ų | 52 | 67.5 Ų | 67.5 | 20% | 0.196 | 34% | 0.339 | C | S | . | . | H | α-helix | trans | -70.4 | -35.8 | 176.9 | -66.9 | -65.8 | 179 | -165.6 | 14.1 | 112.9 | Y8 F35 Y42 F62 L63 E64 A68 A69 | Y8-R66 VanDerWaalsContact CE1-NH1 3.28Å; Y8-R66 PolarHBondContact OH-NH2 2.87Å; Y8-R66 VanDerWaalsContact OH-NH2 3.16Å; F35-R66 HydrophobicContact CD1-CB 4.21Å; F35-R66 HydrophobicContact CD2-CB 4.07Å; F35-R66 HydrophobicContact CE1-CB 3.99Å; F35-R66 WeakPolarHBondContact CE1-O 3.34Å; F35-R66 HydrophobicContact CE2-CB 3.85Å; F35-R66 HydrophobicContact CG-CB 4.25Å; F35-R66 HydrophobicContact CZ-CB 3.81Å; Y42-R66 HydrophobicContact CE2-CG 4.08Å; Y42-R66 WeakPolarHBondContact OH-CD 3.37Å; Y42-R66 WeakPolarHBondContact OH-CG 3.43Å; Y42-R66 PolarHBondContact OH-NE 2.69Å; F62-R66 HydrophobicContact CE1-CG 4.34Å; F62-R66 HydrophobicContact CZ-CG 4.29Å; F62-R66 VanDerWaalsContact O-CG 3.29Å; F62-R66 WeakPolarHBondContact O-CG 3.34Å; F62-R66 PolarHBondContact O-N 2.77Å; F62-R66 VanDerWaalsContact O-N 3.13Å; L63-R66 PolarHBondContact O-N 3.26Å; E64-R66 VanDerWaalsContact C-N 3.26Å; E64-R66 PolarHBondContact O-N 3.38Å; R66-A68 VanDerWaalsContact C-N 3.35Å; R66-A69 VanDerWaalsContact O-CB 3.29Å; R66-A69 WeakPolarHBondContact O-CB 3.13Å; R66-A69 PolarHBondContact O-N 2.88Å |
| 67 | R | 98.4 | Very high | 98.2 | Very high | 101 Ų | 101 | 69.3 Ų | 69.3 | 38% | 0.381 | 35% | 0.352 | S | S | . | . | H | α-helix | trans | -64.3 | -41.1 | 172.1 | -70.2 | 165.2 | 178.8 | -176.5 | -5.1 | 111.3 | F35 G40 L63 E64 A69 | F35-R67 HydrophobicContact CE2-CG 4.28Å; F35-R67 HydrophobicContact CZ-CG 3.86Å; G40-R67 VanDerWaalsContact O-CZ 3.27Å; G40-R67 PolarHBondContact O-NE 3.35Å; G40-R67 PolarHBondContact O-NH2 2.88Å; L63-R67 WeakPolarHBondContact O-CG 3.44Å; L63-R67 PolarHBondContact O-N 3.42Å; E64-R67 WeakPolarHBondContact O-CB 3.26Å; E64-R67 PolarHBondContact O-N 2.71Å; E64-R67 VanDerWaalsContact O-N 3.15Å; E64-R67 IonicContact OE1-CZ 3.76Å; E64-R67 IonicContact OE1-NE 2.73Å; E64-R67 IonicContact OE1-NH1 2.72Å; E64-R67 PolarHBondContact OE1-NH1 2.62Å; R67-A69 PolarHBondContact O-N 3.29Å |
| 68 | A | 98.5 | Very high | 98.1 | Very high | 39 Ų | 39 | 69.3 Ų | 69.3 | 32% | 0.322 | 35% | 0.35 | S | S | . | . | H | α-helix | trans | -69.3 | -17.7 | 178.8 | 0 | 0 | 0 | 0 | 0 | 113.8 | E64 D65 R66 V70 D71 T72 | E64-A68 WeakPolarHBondContact O-CB 3.5Å; E64-A68 PolarHBondContact O-N 2.96Å; D65-A68 PolarHBondContact O-N 2.95Å; R66-A68 VanDerWaalsContact C-N 3.35Å; A68-V70 PolarHBondContact O-N 2.79Å; A68-V70 VanDerWaalsContact O-N 3.08Å; A68-D71 PolarHBondContact O-N 3.47Å; A68-T72 HydrophobicContact CB-CG2 4.26Å; A68-T72 PolarHBondContact O-N 2.98Å; A68-T72 PolarHBondContact O-OG1 3.05Å; A68-T72 VanDerWaalsContact O-OG1 3.13Å |
| 69 | A | 98.6 | Very high | 98.1 | Very high | 3 Ų | 3 | 68.4 Ų | 68.4 | 3% | 0.025 | 35% | 0.352 | C | S | . | . | H | α-helix | trans | -59 | -23.2 | -177.3 | 0 | 0 | 0 | 0 | 0 | 114.2 | F21 D65 R66 R67 D71 T72 V73 C74 | F21-A69 HydrophobicContact CD1-CB 3.71Å; F21-A69 HydrophobicContact CD2-CB 4.07Å; F21-A69 HydrophobicContact CE1-CB 3.63Å; F21-A69 HydrophobicContact CE2-CB 3.98Å; F21-A69 HydrophobicContact CG-CB 3.91Å; F21-A69 HydrophobicContact CZ-CB 3.74Å; D65-A69 PolarHBondContact O-N 2.91Å; R66-A69 VanDerWaalsContact O-CB 3.29Å; R66-A69 WeakPolarHBondContact O-CB 3.13Å; R66-A69 PolarHBondContact O-N 2.88Å; R67-A69 PolarHBondContact O-N 3.29Å; A69-D71 VanDerWaalsContact C-N 3.26Å; A69-D71 PolarHBondContact O-N 2.94Å; A69-T72 WeakPolarHBondContact CA-OG1 3.28Å; A69-V73 HydrophobicContact CB-CB 4.4Å; A69-V73 HydrophobicContact CB-CG2 4.12Å; A69-V73 WeakPolarHBondContact O-CA 3.16Å; A69-V73 VanDerWaalsContact O-CB 3.28Å; A69-V73 WeakPolarHBondContact O-CB 3.49Å; A69-V73 PolarHBondContact O-N 3.33Å; A69-C74 PolarHBondContact O-N 3.22Å |
| 70 | V | 98.6 | Very high | 98.1 | Very high | 17 Ų | 17 | 68.5 Ų | 68.5 | 10% | 0.103 | 36% | 0.358 | C | S | . | . | I | π-helix | trans | -57.3 | -43.7 | 172.5 | -171.7 | 0 | 0 | 0 | 0 | 110.7 | V19 F21 S37 A68 C74 R75 | V19-V70 HydrophobicContact CB-CG1 3.71Å; V19-V70 HydrophobicContact CG1-CG1 3.83Å; V19-V70 WeakPolarHBondContact O-CG1 3.39Å; F21-V70 HydrophobicContact CB-CG2 3.89Å; S37-V70 VanDerWaalsContact CB-CG2 3.46Å; A68-V70 PolarHBondContact O-N 2.79Å; A68-V70 VanDerWaalsContact O-N 3.08Å; V70-C74 VanDerWaalsContact O-CB 3.31Å; V70-C74 WeakPolarHBondContact O-CB 3.38Å; V70-R75 VanDerWaalsContact CG1-NH1 3.29Å; V70-R75 PolarHBondContact O-N 2.75Å |
| 71 | D | 98.6 | Very high | 98.1 | Very high | 93 Ų | 93 | 62.5 Ų | 62.5 | 50% | 0.497 | 33% | 0.334 | S | S | . | . | I | π-helix | trans | -88.2 | -50.2 | -179.5 | -71.1 | -58.6 | 0 | 0 | 0 | 112.1 | A68 A69 V73 R75 H76 | A68-D71 PolarHBondContact O-N 3.47Å; A69-D71 VanDerWaalsContact C-N 3.26Å; A69-D71 PolarHBondContact O-N 2.94Å; D71-V73 VanDerWaalsContact C-N 3.35Å; D71-V73 PolarHBondContact O-N 3.18Å; D71-R75 WeakPolarHBondContact OD1-CD 3.23Å; D71-R75 IonicContact OD1-CZ 2.9Å; D71-R75 IonicContact OD1-NE 3.26Å; D71-R75 IonicContact OD1-NH1 3.63Å; D71-R75 PolarHBondContact OD1-NH1 2.69Å; D71-R75 IonicContact OD2-NH1 3.32Å; D71-H76 PolarHBondContact O-N 3.12Å; D71-H76 VanDerWaalsContact O-N 3.17Å |
| 72 | T | 98.1 | Very high | 98.1 | Very high | 89 Ų | 89 | 59.1 Ų | 59.1 | 55% | 0.546 | 31% | 0.314 | S | S | . | . | I | π-helix | trans | -74.9 | -25.2 | -170.3 | 62.3 | 0 | 0 | 0 | 0 | 113.2 | A68 A69 H76 | A68-T72 HydrophobicContact CB-CG2 4.26Å; A68-T72 PolarHBondContact O-N 2.98Å; A68-T72 PolarHBondContact O-OG1 3.05Å; A68-T72 VanDerWaalsContact O-OG1 3.13Å; A69-T72 WeakPolarHBondContact CA-OG1 3.28Å; T72-H76 VanDerWaalsContact O-CB 3.22Å; T72-H76 WeakPolarHBondContact O-CB 3.15Å |
| 73 | V | 98.1 | Very high | 98 | Very high | 55 Ų | 55 | 60 Ų | 60 | 33% | 0.333 | 33% | 0.327 | S | S | . | . | I | π-helix | trans | -111.2 | -60.6 | 179.1 | -177.2 | 0 | 0 | 0 | 0 | 110.4 | A69 D71 N77 | A69-V73 HydrophobicContact CB-CB 4.4Å; A69-V73 HydrophobicContact CB-CG2 4.12Å; A69-V73 WeakPolarHBondContact O-CA 3.16Å; A69-V73 VanDerWaalsContact O-CB 3.28Å; A69-V73 WeakPolarHBondContact O-CB 3.49Å; A69-V73 PolarHBondContact O-N 3.33Å; D71-V73 VanDerWaalsContact C-N 3.35Å; D71-V73 PolarHBondContact O-N 3.18Å; V73-N77 WeakPolarHBondContact O-CB 3.29Å; V73-N77 VanDerWaalsContact O-CG 3.27Å; V73-N77 PolarHBondContact O-N 3.3Å; V73-N77 PolarHBondContact O-ND2 3.4Å |
| 74 | C | 98.6 | Very high | 97.9 | Very high | 1 Ų | 1 | 65.3 Ų | 65.3 | 1% | 0.007 | 35% | 0.35 | C | S | . | . | I | π-helix | trans | -69.1 | -57.3 | -170.2 | -60.6 | 0 | 0 | 0 | 0 | 112.5 | C10 F12 V19 A69 V70 H76 N77 Y78 | C10-C74 HydrophobicContact CB-CB 3.59Å; C10-C74 WeakPolarHBondContact CB-SG 3.43Å; C10-C74 WeakPolarHBondContact SG-CA 3.47Å; C10-C74 WeakPolarHBondContact SG-CB 3.26Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 3.19Å; F12-C74 HydrophobicContact CE1-CB 4.14Å; F12-C74 HydrophobicContact CZ-CB 4.01Å; F12-C74 WeakPolarHBondContact CZ-O 3.45Å; V19-C74 HydrophobicContact CG1-CB 3.49Å; V19-C74 VanDerWaalsContact CG1-CB 3.49Å; A69-C74 PolarHBondContact O-N 3.22Å; V70-C74 VanDerWaalsContact O-CB 3.31Å; V70-C74 WeakPolarHBondContact O-CB 3.38Å; C74-H76 VanDerWaalsContact C-N 3.35Å; C74-H76 PolarHBondContact O-N 3.31Å; C74-N77 PolarHBondContact O-N 3.45Å; C74-Y78 VanDerWaalsContact O-CB 3.31Å; C74-Y78 WeakPolarHBondContact O-CB 3.35Å; C74-Y78 PolarHBondContact O-N 2.78Å |
| 75 | R | 98.6 | Very high | 97.9 | Very high | 74 Ų | 74 | 62.4 Ų | 62.4 | 28% | 0.279 | 34% | 0.339 | S | S | . | . | I | π-helix | trans | -65.1 | -39.7 | 179.4 | -69.8 | -170.4 | -178.3 | 92.8 | 3.5 | 112 | T16 V19 V70 D71 Y78 G79 | T16-R75 PolarHBondContact O-NE 2.66Å; V19-R75 HydrophobicContact CG2-CG 3.96Å; V70-R75 VanDerWaalsContact CG1-NH1 3.29Å; V70-R75 PolarHBondContact O-N 2.75Å; D71-R75 WeakPolarHBondContact OD1-CD 3.23Å; D71-R75 IonicContact OD1-CZ 2.9Å; D71-R75 IonicContact OD1-NE 3.26Å; D71-R75 IonicContact OD1-NH1 3.63Å; D71-R75 PolarHBondContact OD1-NH1 2.69Å; D71-R75 IonicContact OD2-NH1 3.32Å; R75-Y78 PolarHBondContact O-N 2.9Å; R75-G79 PolarHBondContact O-N 2.85Å |
| 76 | H | 98.2 | Very high | 97.8 | Very high | 110 Ų | 110 | 59.9 Ų | 59.9 | 51% | 0.509 | 33% | 0.327 | S | S | . | . | H | α-helix | trans | -56.1 | -56.5 | 174.7 | 179.4 | 74.7 | 0 | 0 | 0 | 112 | D71 T72 C74 Y78 G79 V80 | D71-H76 PolarHBondContact O-N 3.12Å; D71-H76 VanDerWaalsContact O-N 3.17Å; T72-H76 VanDerWaalsContact O-CB 3.22Å; T72-H76 WeakPolarHBondContact O-CB 3.15Å; C74-H76 VanDerWaalsContact C-N 3.35Å; C74-H76 PolarHBondContact O-N 3.31Å; H76-Y78 VanDerWaalsContact C-N 3.33Å; H76-Y78 PolarHBondContact O-N 3.32Å; H76-G79 PolarHBondContact O-N 2.98Å; H76-V80 WeakPolarHBondContact O-CG2 3.47Å; H76-V80 PolarHBondContact O-N 2.86Å |
| 77 | N | 98.4 | Very high | 97.7 | Very high | 91 Ų | 91 | 62.6 Ų | 62.6 | 49% | 0.487 | 34% | 0.343 | S | S | . | . | H | α-helix | trans | -67.1 | -34.5 | -177.9 | -72.4 | -37.3 | 0 | 0 | 0 | 112.5 | V73 C74 V80 G81 | V73-N77 WeakPolarHBondContact O-CB 3.29Å; V73-N77 VanDerWaalsContact O-CG 3.27Å; V73-N77 PolarHBondContact O-N 3.3Å; V73-N77 PolarHBondContact O-ND2 3.4Å; C74-N77 PolarHBondContact O-N 3.45Å; N77-V80 PolarHBondContact O-N 2.85Å; N77-G81 PolarHBondContact O-N 2.87Å |
| 78 | Y | 98.3 | Very high | 97.7 | Very high | 32 Ų | 32 | 62.1 Ų | 62.1 | 13% | 0.125 | 34% | 0.341 | C | S | . | . | H | α-helix | trans | -58 | -50.5 | 171.3 | -175.9 | -76.5 | 0 | 0 | 0 | 110.5 | F12 T16 C74 R75 H76 V80 G81 E82 V86 | F12-Y78 HydrophobicContact CB-CE2 4.44Å; F12-Y78 AromaticContact CD1-CD2 3.52Å; F12-Y78 HydrophobicContact CD1-CD2 3.52Å; F12-Y78 HydrophobicContact CD1-CE2 4.15Å; F12-Y78 HydrophobicContact CD1-CG 4.17Å; F12-Y78 HydrophobicContact CD2-CD2 4.07Å; F12-Y78 AromaticContact CE1-CD2 3.6Å; F12-Y78 HydrophobicContact CE1-CD2 3.6Å; F12-Y78 AromaticContact CE1-CG 3.9Å; F12-Y78 HydrophobicContact CE1-CG 3.9Å; F12-Y78 HydrophobicContact CE2-CD2 4.12Å; F12-Y78 AromaticContact CG-CD2 3.79Å; F12-Y78 HydrophobicContact CG-CD2 3.79Å; F12-Y78 HydrophobicContact CG-CE2 4.16Å; F12-Y78 AromaticContact CZ-CD2 3.9Å; F12-Y78 HydrophobicContact CZ-CD2 3.9Å; F12-Y78 HydrophobicContact CZ-CG 4.3Å; T16-Y78 HydrophobicContact CG2-CD1 3.33Å; T16-Y78 HydrophobicContact CG2-CD2 4.15Å; T16-Y78 HydrophobicContact CG2-CE1 3.65Å; T16-Y78 HydrophobicContact CG2-CE2 4.4Å; T16-Y78 HydrophobicContact CG2-CG 3.62Å; C74-Y78 VanDerWaalsContact O-CB 3.31Å; C74-Y78 WeakPolarHBondContact O-CB 3.35Å; C74-Y78 PolarHBondContact O-N 2.78Å; R75-Y78 PolarHBondContact O-N 2.9Å; H76-Y78 VanDerWaalsContact C-N 3.33Å; H76-Y78 PolarHBondContact O-N 3.32Å; Y78-V80 VanDerWaalsContact C-N 3.32Å; Y78-V80 PolarHBondContact O-N 2.79Å; Y78-G81 CarbonylContact O-C 3.49Å; Y78-G81 PolarHBondContact O-N 3.16Å; Y78-G81 VanDerWaalsContact O-N 3.12Å; Y78-E82 HydrophobicContact CD1-CB 4.32Å; Y78-E82 HydrophobicContact CE1-CB 4.11Å; Y78-E82 HydrophobicContact CE1-CG 3.9Å; Y78-E82 WeakPolarHBondContact CE1-OE1 3.34Å; Y78-E82 WeakPolarHBondContact O-CA 3.39Å; Y78-E82 VanDerWaalsContact O-CB 3.29Å; Y78-E82 WeakPolarHBondContact O-CB 3.31Å; Y78-E82 PolarHBondContact O-N 3.04Å; Y78-E82 PolarHBondContact OH-OE1 3.39Å; Y78-V86 HydrophobicContact CD2-CG2 4.46Å; Y78-V86 HydrophobicContact CE2-CG2 3.71Å |
| 79 | G | 97.6 | Very high | 97.7 | Very high | 51 Ų | 51 | 65.8 Ų | 65.8 | 53% | 0.526 | 35% | 0.346 | S | S | . | . | H | α-helix | trans | -61.5 | -38.1 | 179.8 | 0 | 0 | 0 | 0 | 0 | 113.3 | R75 H76 | R75-G79 PolarHBondContact O-N 2.85Å; H76-G79 PolarHBondContact O-N 2.98Å |
| 80 | V | 97.8 | Very high | 97.7 | Very high | 85 Ų | 85 | 67.6 Ų | 67.6 | 52% | 0.515 | 36% | 0.357 | S | S | . | . | H | α-helix | trans | -66.6 | -41.5 | 173.9 | 174.4 | 0 | 0 | 0 | 0 | 111.3 | H76 N77 Y78 F84 | H76-V80 WeakPolarHBondContact O-CG2 3.47Å; H76-V80 PolarHBondContact O-N 2.86Å; N77-V80 PolarHBondContact O-N 2.85Å; Y78-V80 VanDerWaalsContact C-N 3.32Å; Y78-V80 PolarHBondContact O-N 2.79Å; V80-F84 VanDerWaalsContact O-CE1 3.27Å; V80-F84 WeakPolarHBondContact O-CE1 3.4Å |
| 81 | G | 97.1 | Very high | 97.7 | Very high | 7 Ų | 7 | 72.9 Ų | 72.9 | 7% | 0.072 | 38% | 0.38 | C | S | . | . | H | α-helix | trans | -88.7 | -15.6 | -172.1 | 0 | 0 | 0 | 0 | 0 | 116.2 | N77 Y78 S83 F84 T85 | N77-G81 PolarHBondContact O-N 2.87Å; Y78-G81 CarbonylContact O-C 3.49Å; Y78-G81 PolarHBondContact O-N 3.16Å; Y78-G81 VanDerWaalsContact O-N 3.12Å; G81-S83 VanDerWaalsContact C-N 3.32Å; G81-S83 PolarHBondContact O-N 2.67Å; G81-F84 VanDerWaalsContact CA-CZ 3.5Å; G81-F84 PolarHBondContact O-N 2.97Å; G81-F84 VanDerWaalsContact O-N 3.16Å; G81-T85 VanDerWaalsContact C-OG1 3.32Å; G81-T85 WeakPolarHBondContact O-CB 3.26Å; G81-T85 PolarHBondContact O-N 2.86Å; G81-T85 PolarHBondContact O-OG1 3.16Å |
| 82 | E | 97 | Very high | 97.7 | Very high | 66 Ų | 66 | 68.9 Ų | 68.9 | 31% | 0.308 | 36% | 0.36 | S | S | . | . | H | α-helix | trans | -54.8 | -46.9 | -164.1 | -178.6 | 174 | -143 | 0 | 0 | 112.5 | Y78 F84 T85 V86 Q87 | Y78-E82 HydrophobicContact CD1-CB 4.32Å; Y78-E82 HydrophobicContact CE1-CB 4.11Å; Y78-E82 HydrophobicContact CE1-CG 3.9Å; Y78-E82 WeakPolarHBondContact CE1-OE1 3.34Å; Y78-E82 WeakPolarHBondContact O-CA 3.39Å; Y78-E82 VanDerWaalsContact O-CB 3.29Å; Y78-E82 WeakPolarHBondContact O-CB 3.31Å; Y78-E82 PolarHBondContact O-N 3.04Å; Y78-E82 PolarHBondContact OH-OE1 3.39Å; E82-F84 VanDerWaalsContact C-N 3.3Å; E82-F84 PolarHBondContact O-N 3.41Å; E82-T85 PolarHBondContact O-N 2.78Å; E82-V86 HydrophobicContact CG-CB 4.18Å; E82-V86 PolarHBondContact O-N 3.21Å; E82-Q87 HydrophobicContact CG-CG 4.1Å; E82-Q87 PolarHBondContact O-N 3.12Å |
| 83 | S | 96.6 | Very high | 97.7 | Very high | 79 Ų | 79 | 71.9 Ų | 71.9 | 55% | 0.552 | 37% | 0.365 | S | S | * | . | H | α-helix | trans | -59.9 | -35.8 | -176.1 | 61.1 | 0 | 0 | 0 | 0 | 113.5 | G81 | G81-S83 VanDerWaalsContact C-N 3.32Å; G81-S83 PolarHBondContact O-N 2.67Å |
| 84 | F | 95.5 | Very high | 97.7 | Very high | 117 Ų | 117 | 70.3 Ų | 70.3 | 51% | 0.513 | 36% | 0.355 | S | S | . | . | H | α-helix | trans | -109.3 | -1.4 | -175 | 61.4 | -97.6 | 0 | 0 | 0 | 114.2 | V80 G81 E82 R88 | V80-F84 VanDerWaalsContact O-CE1 3.27Å; V80-F84 WeakPolarHBondContact O-CE1 3.4Å; G81-F84 VanDerWaalsContact CA-CZ 3.5Å; G81-F84 PolarHBondContact O-N 2.97Å; G81-F84 VanDerWaalsContact O-N 3.16Å; E82-F84 VanDerWaalsContact C-N 3.3Å; E82-F84 PolarHBondContact O-N 3.41Å; F84-R88 WeakPolarHBondContact O-CB 3.32Å; F84-R88 WeakPolarHBondContact O-CD 3.47Å |
| 85 | T | 96.7 | Very high | 97.7 | Very high | 34 Ų | 34 | 72.7 Ų | 72.7 | 21% | 0.209 | 37% | 0.37 | C | S | . | . | H | α-helix | trans | -116.3 | -60.3 | 176 | 57.5 | 0 | 0 | 0 | 0 | 112.4 | G81 E82 Y118 W148 | G81-T85 VanDerWaalsContact C-OG1 3.32Å; G81-T85 WeakPolarHBondContact O-CB 3.26Å; G81-T85 PolarHBondContact O-N 2.86Å; G81-T85 PolarHBondContact O-OG1 3.16Å; E82-T85 PolarHBondContact O-N 2.78Å; T85-Y118 VanDerWaalsContact O-CE1 3.31Å; T85-Y118 WeakPolarHBondContact O-CE1 3.44Å; T85-Y118 PolarHBondContact O-OH 3.37Å; T85-W148 HydrophobicContact CG2-CH2 4.12Å; T85-W148 HydrophobicContact CG2-CZ3 4.1Å |
| 86 | V | 96.6 | Very high | 97.6 | Very high | 61 Ų | 61 | 70.2 Ų | 70.2 | 37% | 0.37 | 36% | 0.363 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -79.3 | -45.6 | -174.4 | 179.7 | 0 | 0 | 0 | 0 | 111.2 | Y78 E82 R88 R89 | Y78-V86 HydrophobicContact CD2-CG2 4.46Å; Y78-V86 HydrophobicContact CE2-CG2 3.71Å; E82-V86 HydrophobicContact CG-CB 4.18Å; E82-V86 PolarHBondContact O-N 3.21Å; V86-R88 VanDerWaalsContact C-N 3.3Å; V86-R89 PolarHBondContact O-NH1 2.72Å |
| 87 | Q | 96.6 | Very high | 97.4 | Very high | 110 Ų | 110 | 69.7 Ų | 69.7 | 51% | 0.514 | 36% | 0.357 | S | S | . | . | S | Bend | trans | -84.9 | -8.2 | -179 | -63.6 | 177.8 | 1.9 | 0 | 0 | 112.5 | E82 R89 | E82-Q87 HydrophobicContact CG-CG 4.1Å; E82-Q87 PolarHBondContact O-N 3.12Å; Q87-R89 PolarHBondContact O-N 3.29Å |
| 88 | R | 97.9 | Very high | 97.1 | Very high | 91 Ų | 91 | 68.9 Ų | 68.9 | 34% | 0.343 | 36% | 0.357 | S | S | . | . | trans | -57.3 | 131.1 | 177.9 | 178.5 | 178.2 | -179.6 | 76.1 | 0.2 | 110.5 | F84 V86 V90 Y118 | F84-R88 WeakPolarHBondContact O-CB 3.32Å; F84-R88 WeakPolarHBondContact O-CD 3.47Å; V86-R88 VanDerWaalsContact C-N 3.3Å; R88-V90 HydrophobicContact CG-CG2 4.46Å; R88-Y118 HydrophobicContact CB-CD1 3.93Å; R88-Y118 HydrophobicContact CB-CE1 3.75Å; R88-Y118 HydrophobicContact CG-CD1 3.68Å; R88-Y118 HydrophobicContact CG-CE1 3.95Å; R88-Y118 HydrophobicContact CG-CG 4.42Å; R88-Y118 WeakPolarHBondContact O-CD1 3.45Å | ||
| 89 | R | 98.3 | Very high | 96.5 | Very high | 116 Ų | 116 | 68.8 Ų | 68.8 | 44% | 0.438 | 36% | 0.363 | S | S | . | . | trans | -132.7 | 133 | 175 | -64.3 | -59.7 | 177.2 | -93.8 | -2 | 108.9 | V86 Q87 Y118 | V86-R89 PolarHBondContact O-NH1 2.72Å; Q87-R89 PolarHBondContact O-N 3.29Å; R89-Y118 CarbonylContact C-O 3.5Å; R89-Y118 WeakPolarHBondContact CA-O 3.49Å | ||
| 90 | V | 98.5 | Very high | 95.2 | Very high | 40 Ų | 40 | 77.6 Ų | 77.6 | 24% | 0.242 | 38% | 0.38 | C | S | . | . | B | Isolated β-bridge | trans | -133.5 | 126.6 | 172.8 | -173.3 | 0 | 0 | 0 | 0 | 107.7 | R88 G116 F117 Y118 H172 | R88-V90 HydrophobicContact CG-CG2 4.46Å; V90-G116 WeakPolarHBondContact CG1-O 3.49Å; V90-F117 WeakPolarHBondContact O-CA 3.19Å; V90-Y118 PolarHBondContact N-O 2.91Å; V90-Y118 PolarHBondContact O-N 2.81Å; V90-Y118 VanDerWaalsContact O-N 3.13Å; V90-H172 PolarHBondContact O-CE1 2.98Å; V90-H172 VanDerWaalsContact O-CE1 3.26Å |
| 91 | E | 98.6 | Very high | 93.3 | Very high | 128 Ų | 128 | 77.2 Ų | 77.2 | 60% | 0.598 | 38% | 0.378 | S | S | * | . | P | Polyproline II helix | trans | -70.2 | 139.2 | -176.3 | -64.1 | -177.7 | -174.6 | 0 | 0 | 112.7 | S174 V175 | E91-S174 VanDerWaalsContact CA-OG 3.26Å; E91-S174 WeakPolarHBondContact CA-OG 3.37Å; E91-S174 WeakPolarHBondContact CG-OG 3.41Å; E91-V175 HydrophobicContact CB-CG1 4.32Å; E91-V175 HydrophobicContact CG-CG1 3.78Å |
| 92 | P | 98.6 | Very high | 91.2 | Very high | 10 Ų | 10 | 85.8 Ų | 85.8 | 7% | 0.065 | 42% | 0.416 | C | S | . | . | P | Polyproline II helix | trans | -70.7 | 138.7 | 173.4 | 21.6 | -24.8 | 0 | 0 | 0 | 111.7 | V94 V114 F117 V170 H172 L179 | P92-V94 HydrophobicContact CB-CG2 4.43Å; P92-V114 HydrophobicContact CB-CG1 3.49Å; P92-V114 VanDerWaalsContact CB-CG1 3.49Å; P92-V114 HydrophobicContact CG-CG1 4.42Å; P92-F117 HydrophobicContact CB-CB 3.75Å; P92-F117 HydrophobicContact CB-CD1 4.11Å; P92-F117 HydrophobicContact CB-CG 4.2Å; P92-F117 HydrophobicContact CG-CB 4.3Å; P92-V170 HydrophobicContact CG-CG1 4.04Å; P92-H172 HydrophobicContact CG-CB 4.07Å; P92-L179 HydrophobicContact CG-CD1 3.83Å |
| 93 | K | 98.4 | Very high | 88.9 | Confident | 152 Ų | 152 | 88.4 Ų | 88.4 | 66% | 0.661 | 44% | 0.437 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -88.3 | 116.6 | 161.3 | -174.7 | 175.8 | 179.6 | 179 | 0 | 109.1 | N115 | K93-N115 PolarHBondContact N-O 2.83Å; K93-N115 PolarHBondContact O-N 2.73Å |
| 94 | V | 98.6 | Very high | 86.6 | Confident | 21 Ų | 21 | 92.7 Ų | 92.7 | 13% | 0.127 | 45% | 0.453 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -102.6 | 130.6 | -179.1 | -171.4 | 0 | 0 | 0 | 0 | 109.7 | P92 S113 V114 V170 L179 V181 | P92-V94 HydrophobicContact CB-CG2 4.43Å; V94-S113 WeakPolarHBondContact CA-O 3.17Å; V94-V114 HydrophobicContact CG1-CG2 4.48Å; V94-V114 HydrophobicContact CG2-CG1 4.38Å; V94-V170 HydrophobicContact CG1-CG2 4.02Å; V94-V170 HydrophobicContact CG2-CB 4.1Å; V94-V170 HydrophobicContact CG2-CG1 4.47Å; V94-V170 HydrophobicContact CG2-CG2 3.68Å; V94-L179 HydrophobicContact CG2-CB 4.26Å; V94-L179 HydrophobicContact CG2-CD1 3.89Å; V94-V181 HydrophobicContact CB-CG2 3.82Å; V94-V181 HydrophobicContact CG1-CB 4.19Å; V94-V181 HydrophobicContact CG1-CG2 3.63Å |
| 95 | T | 98.1 | Very high | 84.6 | Confident | 51 Ų | 51 | 93.6 Ų | 93.6 | 31% | 0.313 | 46% | 0.459 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -137.4 | 134.6 | 174.6 | 48.9 | 0 | 0 | 0 | 0 | 109.6 | S113 | T95-S113 PolarHBondContact N-O 2.95Å; T95-S113 PolarHBondContact O-N 3.46Å; T95-S113 PolarHBondContact OG1-O 3.49Å |
| 96 | V | 97.3 | Very high | 82.6 | Confident | 23 Ų | 23 | 100.1 Ų | 100.1 | 14% | 0.139 | 49% | 0.486 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -113.1 | 131.2 | 175.6 | 177.3 | 0 | 0 | 0 | 0 | 109.4 | V111 C112 W126 C168 V181 W183 | V96-V111 VanDerWaalsContact CA-O 3.3Å; V96-V111 WeakPolarHBondContact CA-O 3.42Å; V96-C112 HydrophobicContact CG2-CB 4.33Å; V96-W126 HydrophobicContact CG1-CH2 3.64Å; V96-W126 HydrophobicContact CG1-CZ3 4.33Å; V96-W126 HydrophobicContact CG2-CH2 4.17Å; V96-C168 HydrophobicContact CG2-CB 3.62Å; V96-V181 HydrophobicContact CB-CG1 3.96Å; V96-V181 HydrophobicContact CG2-CB 3.86Å; V96-V181 HydrophobicContact CG2-CG1 3.72Å; V96-W183 HydrophobicContact CB-CB 4.46Å; V96-W183 HydrophobicContact CG1-CB 3.58Å; V96-W183 HydrophobicContact CG1-CG 4.15Å |
| 97 | Y | 93.5 | Very high | 80.9 | Confident | 99 Ų | 99 | 100.8 Ų | 100.8 | 39% | 0.388 | 49% | 0.485 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -152.7 | 151.8 | 176.7 | 57.9 | -89.3 | 0 | 0 | 0 | 111.6 | V111 | Y97-V111 HydrophobicContact CD2-CB 4.25Å; Y97-V111 HydrophobicContact CE1-CB 4.36Å; Y97-V111 HydrophobicContact CE1-CG1 4.26Å; Y97-V111 HydrophobicContact CE2-CB 3.87Å; Y97-V111 HydrophobicContact CE2-CG1 4.19Å; Y97-V111 HydrophobicContact CE2-CG2 4.13Å; Y97-V111 PolarHBondContact N-O 3.1Å; Y97-V111 PolarHBondContact O-N 2.76Å |
| 98 | P | 91.8 | Very high | 79.9 | Confident | 74 Ų | 74 | 99 Ų | 99 | 48% | 0.481 | 48% | 0.479 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -77.4 | 136.6 | 173.1 | 31.5 | -32.1 | 0 | 0 | 0 | 110.4 | L109 L110 W183 | P98-L109 CarbonylContact C-O 3.54Å; P98-L109 WeakPolarHBondContact CA-O 3.29Å; P98-L110 HydrophobicContact CB-CD2 4.11Å; P98-W183 HydrophobicContact CB-CZ2 4.44Å; P98-W183 HydrophobicContact CG-CZ2 4.48Å |
| 99 | A | 85.8 | Confident | 79.4 | Confident | 30 Ų | 30 | 96.1 Ų | 96.1 | 25% | 0.248 | 47% | 0.47 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -114.8 | 138.3 | 168.4 | 0 | 0 | 0 | 0 | 0 | 109.8 | L109 V111 | A99-L109 HydrophobicContact CB-CB 4.41Å; A99-L109 HydrophobicContact CB-CD2 4.5Å; A99-L109 PolarHBondContact N-O 2.93Å; A99-L109 WeakPolarHBondContact O-CB 3.48Å; A99-L109 PolarHBondContact O-N 3.38Å; A99-V111 HydrophobicContact CB-CG2 3.6Å |
| 100 | R | 70.6 | Confident | 79.2 | Confident | 236 Ų | 236 | 90.6 Ų | 90.6 | 89% | 0.891 | 45% | 0.45 | S | S | * | . | P | Polyproline II helix | trans | -90.4 | 122.1 | 172.8 | -65.5 | -174.9 | -172.8 | 177.9 | 2.6 | 108.9 | ||
| 101 | T | 58.3 | Low | 79.1 | Confident | 76 Ų | 76 | 89 Ų | 89 | 47% | 0.466 | 44% | 0.44 | S | S | . | . | P | Polyproline II helix | trans | -74.2 | 139.2 | 164.5 | 49.9 | 0 | 0 | 0 | 0 | 108.4 | T103 L109 | T101-T103 PolarHBondContact O-N 3.36Å; T101-L109 HydrophobicContact CG2-CB 4.45Å; T101-L109 HydrophobicContact CG2-CD2 4.38Å |
| 102 | Q | 52.5 | Low | 79.1 | Confident | 188 Ų | 188 | 82.9 Ų | 82.9 | 88% | 0.879 | 41% | 0.412 | S | S | * | . | S | Bend | trans | -63.7 | 120.1 | -179.3 | -85.8 | 176.2 | -2.6 | 0 | 0 | 110.5 | ||
| 103 | T | 49.2 | Very low | 79.1 | Confident | 121 Ų | 121 | 82.9 Ų | 82.9 | 74% | 0.742 | 41% | 0.411 | S | S | * | . | S | Bend | trans | 46.7 | 85.1 | 149.2 | 55.6 | 0 | 0 | 0 | 0 | 116.7 | T101 | T101-T103 PolarHBondContact O-N 3.36Š|
| 104 | L | 48.1 | Very low | 79.1 | Confident | 169 Ų | 169 | 75.6 Ų | 75.6 | 89% | 0.885 | 38% | 0.38 | S | S | * | . | S | Bend | trans | 159.1 | -2.8 | 135.9 | -86.4 | 154 | 0 | 0 | 0 | 115.5 | ||
| 105 | Q | 51.8 | Low | 79.1 | Confident | 136 Ų | 136 | 76.8 Ų | 76.8 | 64% | 0.636 | 39% | 0.386 | S | S | * | . | trans | -122.2 | 134.8 | 176.8 | -71.6 | 173 | -30.4 | 0 | 0 | 110.3 | H107 | Q105-H107 PolarHBondContact O-N 2.9Š| ||
| 106 | H | 55.9 | Low | 79.1 | Confident | 170 Ų | 170 | 75.7 Ų | 75.7 | 79% | 0.787 | 38% | 0.384 | S | S | * | . | trans | -69.9 | 19.1 | -177.7 | -66.7 | 18.6 | 0 | 0 | 0 | 113.3 | V159 | H106-V159 WeakPolarHBondContact O-CG2 3.29Š| ||
| 107 | H | 60.2 | Low | 79.1 | Confident | 75 Ų | 75 | 74.6 Ų | 74.6 | 35% | 0.347 | 38% | 0.377 | S | S | . | . | P | Polyproline II helix | trans | -90.8 | 126.3 | -178.6 | -59.6 | -56.7 | 0 | 0 | 0 | 109.7 | Q105 E157 V159 | Q105-H107 PolarHBondContact O-N 2.9Å; H107-E157 HydrophobicContact CB-CG 3.66Å; H107-E157 WeakPolarHBondContact CB-OE1 3.43Å; H107-E157 IonicContact CD2-OE1 3.09Å; H107-E157 PolarHBondContact CD2-OE1 3.36Å; H107-E157 IonicContact CG-OE1 3.9Å; H107-E157 VanDerWaalsContact CG-OE1 3.27Å; H107-V159 WeakPolarHBondContact ND1-CG2 3.22Å |
| 108 | N | 75.5 | Confident | 79.4 | Confident | 72 Ų | 72 | 71.7 Ų | 71.7 | 39% | 0.385 | 37% | 0.366 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -90.1 | 136.9 | 168 | -74 | -43.4 | 0 | 0 | 0 | 108.2 | T158 P160 | N108-T158 PolarHBondContact N-O 3.3Å; N108-T158 PolarHBondContact O-N 3.38Å; N108-P160 HydrophobicContact CB-CG 4.24Å |
| 109 | L | 88.7 | Confident | 79.7 | Confident | 31 Ų | 31 | 69.5 Ų | 69.5 | 16% | 0.162 | 35% | 0.352 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -97.1 | 119.1 | 174.8 | -162.6 | 71.7 | 0 | 0 | 0 | 108.2 | P98 A99 T101 V111 M155 E157 | P98-L109 CarbonylContact C-O 3.54Å; P98-L109 WeakPolarHBondContact CA-O 3.29Å; A99-L109 HydrophobicContact CB-CB 4.41Å; A99-L109 HydrophobicContact CB-CD2 4.5Å; A99-L109 PolarHBondContact N-O 2.93Å; A99-L109 WeakPolarHBondContact O-CB 3.48Å; A99-L109 PolarHBondContact O-N 3.38Å; T101-L109 HydrophobicContact CG2-CB 4.45Å; T101-L109 HydrophobicContact CG2-CD2 4.38Å; L109-V111 HydrophobicContact CD2-CG2 4.23Å; L109-V111 HydrophobicContact CG-CG2 4.36Å; L109-M155 HydrophobicContact CD1-CB 3.89Å; L109-M155 HydrophobicContact CD2-CB 4.08Å; L109-M155 HydrophobicContact CD2-CG 4.1Å; L109-M155 HydrophobicContact CD2-SD 3.91Å; L109-M155 HydrophobicContact CG-CB 3.97Å; L109-M155 HydrophobicContact CG-CG 4.43Å; L109-E157 HydrophobicContact CD1-CB 4.3Å |
| 110 | L | 93.7 | Very high | 80.3 | Confident | 1 Ų | 1 | 68.8 Ų | 68.8 | 1% | 0.005 | 35% | 0.347 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -89.9 | 126.5 | 166.6 | -67.7 | 179 | 0 | 0 | 0 | 108.5 | P98 W126 M155 L156 T158 Y166 W183 | P98-L110 HydrophobicContact CB-CD2 4.11Å; L110-W126 HydrophobicContact CB-CH2 3.81Å; L110-W126 HydrophobicContact CB-CZ2 4.04Å; L110-M155 CarbonylContact O-C 3.55Å; L110-M155 VanDerWaalsContact O-CA 3.25Å; L110-M155 WeakPolarHBondContact O-CA 3.39Å; L110-L156 HydrophobicContact CB-CB 4.46Å; L110-L156 PolarHBondContact N-O 2.62Å; L110-L156 PolarHBondContact O-N 3.22Å; L110-T158 HydrophobicContact CD1-CG2 4.01Å; L110-T158 HydrophobicContact CG-CG2 4.16Å; L110-Y166 HydrophobicContact CD1-CD1 3.76Å; L110-Y166 HydrophobicContact CD1-CD2 3.86Å; L110-Y166 HydrophobicContact CD1-CE1 4.34Å; L110-Y166 HydrophobicContact CD1-CE2 4.46Å; L110-Y166 HydrophobicContact CD1-CG 3.48Å; L110-Y166 VanDerWaalsContact CD1-CG 3.48Å; L110-W183 HydrophobicContact CD1-CD2 4.22Å; L110-W183 HydrophobicContact CD1-CE3 3.65Å; L110-W183 HydrophobicContact CD1-CZ3 4Å; L110-W183 HydrophobicContact CD2-CD2 3.52Å; L110-W183 HydrophobicContact CD2-CE3 3.67Å; L110-W183 HydrophobicContact CD2-CG 4.09Å; L110-W183 HydrophobicContact CD2-CH2 4.07Å; L110-W183 HydrophobicContact CD2-CZ2 3.94Å; L110-W183 HydrophobicContact CD2-CZ3 3.94Å; L110-W183 HydrophobicContact CG-CE3 4.32Å |
| 111 | V | 96.3 | Very high | 81.6 | Confident | 6 Ų | 6 | 61.7 Ų | 61.7 | 4% | 0.036 | 33% | 0.334 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -109.5 | 121.6 | -177 | -174.3 | 0 | 0 | 0 | 0 | 108.6 | V96 Y97 A99 L109 L153 M155 | V96-V111 VanDerWaalsContact CA-O 3.3Å; V96-V111 WeakPolarHBondContact CA-O 3.42Å; Y97-V111 HydrophobicContact CD2-CB 4.25Å; Y97-V111 HydrophobicContact CE1-CB 4.36Å; Y97-V111 HydrophobicContact CE1-CG1 4.26Å; Y97-V111 HydrophobicContact CE2-CB 3.87Å; Y97-V111 HydrophobicContact CE2-CG1 4.19Å; Y97-V111 HydrophobicContact CE2-CG2 4.13Å; Y97-V111 PolarHBondContact N-O 3.1Å; Y97-V111 PolarHBondContact O-N 2.76Å; A99-V111 HydrophobicContact CB-CG2 3.6Å; L109-V111 HydrophobicContact CD2-CG2 4.23Å; L109-V111 HydrophobicContact CG-CG2 4.36Å; V111-L153 HydrophobicContact CG1-CB 4.4Å; V111-L153 HydrophobicContact CG1-CD2 4.31Å; V111-M155 HydrophobicContact CG1-CG 4.15Å; V111-M155 HydrophobicContact CG2-CG 4.14Å |
| 112 | C | 98.3 | Very high | 83.5 | Confident | 0 Ų | 0 | 60.1 Ų | 60.1 | 0% | 0 | 32% | 0.322 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -96.7 | 105 | 164.7 | -174.5 | 0 | 0 | 0 | 0 | 108.5 | V96 W126 L153 V154 C168 | V96-C112 HydrophobicContact CG2-CB 4.33Å; C112-W126 HydrophobicContact CB-CH2 4.25Å; C112-W126 HydrophobicContact CB-CZ2 3.57Å; C112-L153 WeakPolarHBondContact O-CA 3.38Å; C112-V154 WeakPolarHBondContact CB-O 3.31Å; C112-V154 PolarHBondContact N-O 3.16Å; C112-V154 PolarHBondContact O-N 3.2Å; C112-C168 HydrophobicContact CB-CB 3.58Å; C112-C168 WeakPolarHBondContact CB-SG 3.33Å; C112-C168 WeakPolarHBondContact SG-CB 3.46Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 2.63Å |
| 113 | S | 98.3 | Very high | 85.7 | Confident | 9 Ų | 9 | 55.4 Ų | 55.4 | 6% | 0.063 | 30% | 0.3 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -94.7 | 118.2 | 177 | -175.9 | 0 | 0 | 0 | 0 | 109.7 | V94 T95 N115 L153 | V94-S113 WeakPolarHBondContact CA-O 3.17Å; T95-S113 PolarHBondContact N-O 2.95Å; T95-S113 PolarHBondContact O-N 3.46Å; T95-S113 PolarHBondContact OG1-O 3.49Å; S113-N115 PolarHBondContact OG-ND2 3.38Å; S113-L153 VanDerWaalsContact CB-CD2 3.49Å; S113-L153 WeakPolarHBondContact OG-CD2 3.31Å |
| 114 | V | 98.7 | Very high | 88 | Confident | 0 Ų | 0 | 51 Ų | 51 | 0% | 0 | 27% | 0.273 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.7 | 110.5 | -177 | -171 | 0 | 0 | 0 | 0 | 107.8 | P92 V94 F117 I122 V124 Q151 T152 V170 | P92-V114 HydrophobicContact CB-CG1 3.49Å; P92-V114 VanDerWaalsContact CB-CG1 3.49Å; P92-V114 HydrophobicContact CG-CG1 4.42Å; V94-V114 HydrophobicContact CG1-CG2 4.48Å; V94-V114 HydrophobicContact CG2-CG1 4.38Å; V114-F117 HydrophobicContact CB-CE1 4.41Å; V114-F117 HydrophobicContact CG1-CD1 3.93Å; V114-F117 HydrophobicContact CG1-CE1 3.94Å; V114-F117 WeakPolarHBondContact O-CE1 3.3Å; V114-I122 HydrophobicContact CG1-CD1 3.56Å; V114-V124 HydrophobicContact CG2-CG1 4.31Å; V114-V124 HydrophobicContact CG2-CG2 4.05Å; V114-Q151 CarbonylContact O-C 3.54Å; V114-Q151 VanDerWaalsContact O-CA 3.3Å; V114-Q151 WeakPolarHBondContact O-CA 3.28Å; V114-T152 HydrophobicContact CB-CG2 3.98Å; V114-T152 HydrophobicContact CG2-CG2 4.49Å; V114-T152 PolarHBondContact N-O 2.79Å; V114-T152 PolarHBondContact O-N 3.45Å; V114-V170 HydrophobicContact CG1-CG1 4.05Å; V114-V170 HydrophobicContact CG1-CG2 4.38Å; V114-V170 HydrophobicContact CG2-CG2 3.77Å |
| 115 | N | 98.2 | Very high | 90.4 | Very high | 46 Ų | 46 | 45.5 Ų | 45.5 | 25% | 0.246 | 24% | 0.241 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -128.9 | 153.2 | -167.2 | -63.3 | -50.2 | 0 | 0 | 0 | 113 | K93 S113 F117 Q151 | K93-N115 PolarHBondContact N-O 2.83Å; K93-N115 PolarHBondContact O-N 2.73Å; S113-N115 PolarHBondContact OG-ND2 3.38Å; N115-F117 PolarHBondContact O-N 3.49Å; N115-Q151 VanDerWaalsContact OD1-CB 3.24Å; N115-Q151 WeakPolarHBondContact OD1-CB 3.43Å; N115-Q151 PolarHBondContact OD1-OE1 3.08Å |
| 116 | G | 98.3 | Very high | 92.6 | Very high | 27 Ų | 27 | 39.1 Ų | 39.1 | 28% | 0.278 | 21% | 0.211 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | 76.9 | 18.1 | 164.9 | 0 | 0 | 0 | 0 | 0 | 114.7 | V90 F150 | V90-G116 WeakPolarHBondContact CG1-O 3.49Å; G116-F150 PolarHBondContact N-O 3.36Å |
| 117 | F | 98.7 | Very high | 94.6 | Very high | 0 Ų | 0 | 32.7 Ų | 32.7 | 0% | 0 | 18% | 0.18 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -96.3 | 159.8 | -174.5 | 62.6 | -88.1 | 0 | 0 | 0 | 113.2 | V90 P92 V114 N115 P119 I122 L142 T149 F150 T152 H172 | V90-F117 WeakPolarHBondContact O-CA 3.19Å; P92-F117 HydrophobicContact CB-CB 3.75Å; P92-F117 HydrophobicContact CB-CD1 4.11Å; P92-F117 HydrophobicContact CB-CG 4.2Å; P92-F117 HydrophobicContact CG-CB 4.3Å; V114-F117 HydrophobicContact CB-CE1 4.41Å; V114-F117 HydrophobicContact CG1-CD1 3.93Å; V114-F117 HydrophobicContact CG1-CE1 3.94Å; V114-F117 WeakPolarHBondContact O-CE1 3.3Å; N115-F117 PolarHBondContact O-N 3.49Å; F117-P119 WeakPolarHBondContact CD2-O 3.41Å; F117-I122 HydrophobicContact CD1-CD1 3.95Å; F117-I122 HydrophobicContact CD2-CB 4.46Å; F117-I122 HydrophobicContact CD2-CD1 3.84Å; F117-I122 HydrophobicContact CE1-CD1 3.77Å; F117-I122 HydrophobicContact CE2-CB 3.84Å; F117-I122 HydrophobicContact CE2-CD1 3.67Å; F117-I122 HydrophobicContact CE2-CG1 4.37Å; F117-I122 HydrophobicContact CE2-CG2 3.8Å; F117-I122 HydrophobicContact CG-CD1 3.99Å; F117-I122 HydrophobicContact CZ-CB 4.23Å; F117-I122 HydrophobicContact CZ-CD1 3.64Å; F117-I122 HydrophobicContact CZ-CG2 3.78Å; F117-L142 HydrophobicContact CE2-CD1 3.86Å; F117-L142 HydrophobicContact CZ-CD1 3.68Å; F117-T149 CarbonylContact O-C 3.59Å; F117-T149 WeakPolarHBondContact O-CA 3.45Å; F117-F150 WeakPolarHBondContact CD1-O 3.21Å; F117-F150 HydrophobicContact CD2-CB 4.11Å; F117-F150 HydrophobicContact CE1-CB 4.24Å; F117-F150 HydrophobicContact CE2-CB 3.69Å; F117-F150 HydrophobicContact CZ-CB 3.76Å; F117-F150 PolarHBondContact N-O 3.13Å; F117-F150 PolarHBondContact O-N 3.24Å; F117-T152 HydrophobicContact CE1-CG2 4.23Å; F117-T152 HydrophobicContact CZ-CG2 4.21Å; F117-H172 AromaticContact CD2-CD2 3.8Å; F117-H172 AromaticContact CD2-NE2 3.62Å |
| 118 | Y | 98.6 | Very high | 96.3 | Very high | 38 Ų | 38 | 32.1 Ų | 32.1 | 15% | 0.149 | 18% | 0.175 | C | C | . | . | B | Isolated β-bridge | trans | -155 | 138 | 172 | -176.6 | -79.1 | 0 | 0 | 0 | 109.7 | T85 R88 R89 V90 W148 F150 H172 | T85-Y118 VanDerWaalsContact O-CE1 3.31Å; T85-Y118 WeakPolarHBondContact O-CE1 3.44Å; T85-Y118 PolarHBondContact O-OH 3.37Å; R88-Y118 HydrophobicContact CB-CD1 3.93Å; R88-Y118 HydrophobicContact CB-CE1 3.75Å; R88-Y118 HydrophobicContact CG-CD1 3.68Å; R88-Y118 HydrophobicContact CG-CE1 3.95Å; R88-Y118 HydrophobicContact CG-CG 4.42Å; R88-Y118 WeakPolarHBondContact O-CD1 3.45Å; R89-Y118 CarbonylContact C-O 3.5Å; R89-Y118 WeakPolarHBondContact CA-O 3.49Å; V90-Y118 PolarHBondContact N-O 2.91Å; V90-Y118 PolarHBondContact O-N 2.81Å; V90-Y118 VanDerWaalsContact O-N 3.13Å; Y118-W148 WeakPolarHBondContact CD2-O 3.42Å; Y118-W148 HydrophobicContact CE2-CE3 4.14Å; Y118-F150 HydrophobicContact CD2-CD2 4.09Å; Y118-F150 AromaticContact CD2-CE2 3.58Å; Y118-F150 HydrophobicContact CD2-CE2 3.58Å; Y118-F150 AromaticContact CE2-CE2 3.94Å; Y118-F150 HydrophobicContact CE2-CE2 3.94Å; Y118-F150 HydrophobicContact CG-CE2 4.48Å; Y118-H172 VanDerWaalsContact C-CE1 3.48Å; Y118-H172 PolarHBondContact O-CE1 2.96Å |
| 119 | P | 98.4 | Very high | 97.3 | Very high | 28 Ų | 28 | 32.8 Ų | 32.8 | 18% | 0.182 | 18% | 0.179 | C | C | . | . | S | Bend | cis | -75.3 | 179.4 | 4.5 | 33.4 | -38.6 | 0 | 0 | 0 | 113.2 | F117 S121 H172 P173 | F117-P119 WeakPolarHBondContact CD2-O 3.41Å; P119-S121 PolarHBondContact O-N 2.9Å; P119-H172 PolarHBondContact O-NE2 3.13Å; P119-P173 HydrophobicContact CG-CG 4.5Å |
| 120 | G | 97.9 | Very high | 97.5 | Very high | 15 Ų | 15 | 36.6 Ų | 36.6 | 16% | 0.155 | 21% | 0.208 | C | C | . | . | S | Bend | trans | -71.1 | -13.2 | -178.8 | 0 | 0 | 0 | 0 | 0 | 115.5 | I122 L142 F150 | G120-I122 PolarHBondContact O-N 2.85Å; G120-L142 WeakPolarHBondContact O-CD1 3.41Å; G120-F150 VanDerWaalsContact N-CE2 3.29Å |
| 121 | S | 97.4 | Very high | 97.7 | Very high | 88 Ų | 88 | 43.9 Ų | 43.9 | 62% | 0.615 | 24% | 0.242 | S | C | * | . | trans | -72 | 114.2 | 178.3 | -175 | 0 | 0 | 0 | 0 | 110.2 | P119 H172 P173 | P119-S121 PolarHBondContact O-N 2.9Å; S121-H172 PolarHBondContact O-CD2 3.4Å; S121-H172 VanDerWaalsContact O-CD2 3.27Å; S121-P173 WeakPolarHBondContact O-CD 3.27Å | ||
| 122 | I | 98.4 | Very high | 97.7 | Very high | 42 Ų | 42 | 47.7 Ų | 47.7 | 22% | 0.215 | 26% | 0.26 | C | S | . | . | trans | -148.5 | 148 | -175.6 | -164.5 | 163.6 | 0 | 0 | 0 | 110.4 | V114 F117 G120 V124 T152 V170 E171 H172 | V114-I122 HydrophobicContact CG1-CD1 3.56Å; F117-I122 HydrophobicContact CD1-CD1 3.95Å; F117-I122 HydrophobicContact CD2-CB 4.46Å; F117-I122 HydrophobicContact CD2-CD1 3.84Å; F117-I122 HydrophobicContact CE1-CD1 3.77Å; F117-I122 HydrophobicContact CE2-CB 3.84Å; F117-I122 HydrophobicContact CE2-CD1 3.67Å; F117-I122 HydrophobicContact CE2-CG1 4.37Å; F117-I122 HydrophobicContact CE2-CG2 3.8Å; F117-I122 HydrophobicContact CG-CD1 3.99Å; F117-I122 HydrophobicContact CZ-CB 4.23Å; F117-I122 HydrophobicContact CZ-CD1 3.64Å; F117-I122 HydrophobicContact CZ-CG2 3.78Å; G120-I122 PolarHBondContact O-N 2.85Å; I122-V124 HydrophobicContact CD1-CG2 4.33Å; I122-V124 HydrophobicContact CG1-CG2 4.14Å; I122-T152 HydrophobicContact CG2-CG2 4.41Å; I122-V170 HydrophobicContact CD1-CG1 3.69Å; I122-V170 HydrophobicContact CG1-CG1 3.93Å; I122-E171 WeakPolarHBondContact CG1-O 3.46Å; I122-H172 HydrophobicContact CD1-CB 4.4Å; I122-H172 HydrophobicContact CG1-CB 4.22Å | ||
| 123 | E | 98.4 | Very high | 97.6 | Very high | 90 Ų | 90 | 50.1 Ų | 50.1 | 42% | 0.421 | 27% | 0.271 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -120.1 | 129.8 | 170 | -173.2 | 175.7 | 164.7 | 0 | 0 | 109.4 | R125 V170 E171 | E123-R125 HydrophobicContact CG-CG 4.27Å; E123-R125 WeakPolarHBondContact OE1-CD 3.41Å; E123-R125 IonicContact OE1-CZ 3.54Å; E123-R125 IonicContact OE1-NE 3.16Å; E123-R125 IonicContact OE1-NH1 3.37Å; E123-R125 PolarHBondContact OE1-NH1 2.88Å; E123-R125 IonicContact OE2-NH1 3.64Å; E123-V170 CarbonylContact O-C 3.52Å; E123-V170 WeakPolarHBondContact O-CA 3.49Å; E123-E171 HydrophobicContact CB-CB 4.26Å; E123-E171 PolarHBondContact N-O 3.18Å; E123-E171 PolarHBondContact O-N 3.09Å |
| 124 | V | 98.6 | Very high | 97.5 | Very high | 27 Ų | 27 | 56.3 Ų | 56.3 | 16% | 0.164 | 30% | 0.297 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -130.7 | 121.8 | -178.7 | -177.3 | 0 | 0 | 0 | 0 | 108.3 | V114 I122 T152 V154 Q169 V170 | V114-V124 HydrophobicContact CG2-CG1 4.31Å; V114-V124 HydrophobicContact CG2-CG2 4.05Å; I122-V124 HydrophobicContact CD1-CG2 4.33Å; I122-V124 HydrophobicContact CG1-CG2 4.14Å; V124-T152 HydrophobicContact CG2-CG2 4.29Å; V124-V154 HydrophobicContact CB-CB 4.38Å; V124-V154 HydrophobicContact CB-CG2 3.73Å; V124-V154 HydrophobicContact CG1-CB 3.75Å; V124-V154 HydrophobicContact CG1-CG1 4.24Å; V124-V154 HydrophobicContact CG1-CG2 3.62Å; V124-V154 HydrophobicContact CG2-CG2 4.31Å; V124-Q169 WeakPolarHBondContact CA-O 3.4Å; V124-V170 HydrophobicContact CG1-CG2 4.19Å; V124-V170 HydrophobicContact CG2-CG1 4.35Å; V124-V170 HydrophobicContact CG2-CG2 4.18Å |
| 125 | R | 98.6 | Very high | 97.3 | Very high | 55 Ų | 55 | 59.6 Ų | 59.6 | 21% | 0.208 | 32% | 0.324 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -126.1 | 145.8 | -176.3 | -65.7 | -175.2 | -65.1 | -136.4 | 6.6 | 110.9 | E123 F127 E132 Q169 E171 | E123-R125 HydrophobicContact CG-CG 4.27Å; E123-R125 WeakPolarHBondContact OE1-CD 3.41Å; E123-R125 IonicContact OE1-CZ 3.54Å; E123-R125 IonicContact OE1-NE 3.16Å; E123-R125 IonicContact OE1-NH1 3.37Å; E123-R125 PolarHBondContact OE1-NH1 2.88Å; E123-R125 IonicContact OE2-NH1 3.64Å; R125-F127 HydrophobicContact CB-CD2 4.45Å; R125-F127 HydrophobicContact CB-CE2 3.75Å; R125-F127 HydrophobicContact CB-CZ 4.44Å; R125-E132 VanDerWaalsContact CD-OE1 3.26Å; R125-E132 WeakPolarHBondContact CD-OE1 3.3Å; R125-Q169 PolarHBondContact N-O 3.49Å; R125-Q169 PolarHBondContact O-N 3.31Å; R125-E171 IonicContact CZ-OE1 3.6Å; R125-E171 IonicContact NH1-OE1 3.02Å; R125-E171 IonicContact NH2-OE1 3.44Å; R125-E171 PolarHBondContact NH2-OE1 2.87Å |
| 126 | W | 98.4 | Very high | 97 | Very high | 1 Ų | 1 | 59 Ų | 59 | 0% | 0.004 | 33% | 0.328 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -98.8 | 142.6 | 170.3 | -83.9 | 107.2 | 0 | 0 | 0 | 110.4 | V96 L110 C112 E132 E133 V137 V154 L156 T167 C168 | V96-W126 HydrophobicContact CG1-CH2 3.64Å; V96-W126 HydrophobicContact CG1-CZ3 4.33Å; V96-W126 HydrophobicContact CG2-CH2 4.17Å; L110-W126 HydrophobicContact CB-CH2 3.81Å; L110-W126 HydrophobicContact CB-CZ2 4.04Å; C112-W126 HydrophobicContact CB-CH2 4.25Å; C112-W126 HydrophobicContact CB-CZ2 3.57Å; W126-E132 WeakPolarHBondContact O-CA 3.32Å; W126-E133 HydrophobicContact CB-CB 4.46Å; W126-E133 PolarHBondContact O-N 2.94Å; W126-V137 HydrophobicContact CB-CG2 4.23Å; W126-V137 HydrophobicContact CG-CG2 4.45Å; W126-V154 PolarHBondContact NE1-O 2.92Å; W126-L156 HydrophobicContact CB-CD2 4.33Å; W126-L156 HydrophobicContact CD2-CB 4.03Å; W126-L156 HydrophobicContact CD2-CD2 4.17Å; W126-L156 HydrophobicContact CE3-CD2 4.27Å; W126-L156 HydrophobicContact CG-CB 4.01Å; W126-L156 HydrophobicContact CG-CD2 4.22Å; W126-L156 HydrophobicContact CZ2-CB 4.42Å; W126-T167 CarbonylContact C-O 3.6Å; W126-T167 WeakPolarHBondContact CA-O 3.33Å; W126-C168 HydrophobicContact CE3-CB 4.29Å; W126-C168 HydrophobicContact CH2-CB 4.19Å; W126-C168 HydrophobicContact CZ2-CB 4.42Å; W126-C168 HydrophobicContact CZ3-CB 4.09Å |
| 127 | F | 98.1 | Very high | 96.9 | Very high | 35 Ų | 35 | 60.1 Ų | 60.1 | 15% | 0.154 | 33% | 0.33 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -127.4 | 143.2 | 170.8 | -65.3 | -102.3 | 0 | 0 | 0 | 109.4 | R125 Q131 E132 Y166 T167 Q169 | R125-F127 HydrophobicContact CB-CD2 4.45Å; R125-F127 HydrophobicContact CB-CE2 3.75Å; R125-F127 HydrophobicContact CB-CZ 4.44Å; F127-Q131 CarbonylContact C-O 3.56Å; F127-Q131 VanDerWaalsContact CA-O 3.22Å; F127-Q131 WeakPolarHBondContact CA-O 3.49Å; F127-E132 HydrophobicContact CD1-CB 4.1Å; F127-E132 HydrophobicContact CE1-CB 3.82Å; F127-E132 HydrophobicContact CE1-CG 4.33Å; F127-E132 HydrophobicContact CZ-CB 4.32Å; F127-E132 HydrophobicContact CZ-CG 4.34Å; F127-Y166 CarbonylContact O-C 3.47Å; F127-Y166 WeakPolarHBondContact O-CA 3.29Å; F127-T167 PolarHBondContact N-O 2.98Å; F127-T167 PolarHBondContact O-N 2.95Å; F127-Q169 HydrophobicContact CD2-CB 4.08Å; F127-Q169 HydrophobicContact CE2-CB 3.74Å; F127-Q169 HydrophobicContact CE2-CG 4.43Å |
| 128 | R | 96.1 | Very high | 96.7 | Very high | 64 Ų | 64 | 64 Ų | 64 | 24% | 0.242 | 35% | 0.353 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -121.7 | 117.7 | 170.5 | -178.4 | -176 | -176.4 | 170.6 | 5.3 | 107.7 | S130 Q131 E133 E164 Y166 | R128-S130 PolarHBondContact O-N 3.5Å; R128-Q131 PolarHBondContact N-O 3.04Å; R128-Q131 PolarHBondContact O-N 2.03Å; R128-E133 HydrophobicContact CB-CB 4.49Å; R128-E164 IonicContact CZ-OE1 3.46Å; R128-E164 IonicContact CZ-OE2 3.77Å; R128-E164 IonicContact NE-OE1 3.61Å; R128-E164 PolarHBondContact NE-OE1 3.2Å; R128-E164 IonicContact NE-OE2 2.63Å; R128-E164 IonicContact NH2-OE1 3.64Å; R128-E164 PolarHBondContact NH2-OE1 3.31Å; R128-E164 IonicContact NH2-OE2 3.43Å; R128-E164 PolarHBondContact NH2-OE2 3.15Å; R128-E164 VanDerWaalsContact NH2-OE2 3.16Å; R128-Y166 HydrophobicContact CB-CD1 4.3Å; R128-Y166 HydrophobicContact CB-CE1 4.2Å; R128-Y166 HydrophobicContact CG-CD1 4.3Å; R128-Y166 HydrophobicContact CG-CE1 3.84Å; R128-Y166 PolarHBondContact NE-OH 3.42Å |
| 129 | N | 94.7 | Very high | 96.6 | Very high | 85 Ų | 85 | 65.3 Ų | 65.3 | 46% | 0.455 | 37% | 0.368 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 48.8 | 46 | -175.8 | -56.3 | -31 | 0 | 0 | 0 | 112.4 | Q131 V165 | N129-Q131 PolarHBondContact O-N 2.97Å; N129-V165 PolarHBondContact N-O 3.19Å; N129-V165 PolarHBondContact OD1-N 3.38Å |
| 130 | S | 93.8 | Very high | 96.5 | Very high | 111 Ų | 111 | 67 Ų | 67 | 78% | 0.776 | 38% | 0.378 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 67.1 | 5 | -178.5 | -48.2 | 0 | 0 | 0 | 0 | 116.6 | R128 | R128-S130 PolarHBondContact O-N 3.5Š|
| 131 | Q | 97 | Very high | 96.4 | Very high | 154 Ų | 154 | 68 Ų | 68 | 72% | 0.72 | 39% | 0.387 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -98.6 | 131.6 | 170.3 | -63.8 | -173.3 | -4 | 0 | 0 | 109.8 | F127 R128 N129 E133 | F127-Q131 CarbonylContact C-O 3.56Å; F127-Q131 VanDerWaalsContact CA-O 3.22Å; F127-Q131 WeakPolarHBondContact CA-O 3.49Å; R128-Q131 PolarHBondContact N-O 3.04Å; R128-Q131 PolarHBondContact O-N 2.03Å; N129-Q131 PolarHBondContact O-N 2.97Å; Q131-E133 PolarHBondContact O-N 3.03Å |
| 132 | E | 97.7 | Very high | 96.4 | Very high | 87 Ų | 87 | 67.8 Ų | 67.8 | 41% | 0.407 | 38% | 0.379 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -61.9 | 125 | 178.7 | -168.3 | -172.1 | -179.3 | 0 | 0 | 109.8 | R125 W126 F127 K134 | R125-E132 VanDerWaalsContact CD-OE1 3.26Å; R125-E132 WeakPolarHBondContact CD-OE1 3.3Å; W126-E132 WeakPolarHBondContact O-CA 3.32Å; F127-E132 HydrophobicContact CD1-CB 4.1Å; F127-E132 HydrophobicContact CE1-CB 3.82Å; F127-E132 HydrophobicContact CE1-CG 4.33Å; F127-E132 HydrophobicContact CZ-CB 4.32Å; F127-E132 HydrophobicContact CZ-CG 4.34Å; E132-K134 HydrophobicContact CG-CG 4.48Å; E132-K134 WeakPolarHBondContact OE1-CE 3.26Å; E132-K134 IonicContact OE1-NZ 3.27Å; E132-K134 PolarHBondContact OE1-NZ 3.44Å; E132-K134 WeakPolarHBondContact OE2-CE 3.36Å; E132-K134 IonicContact OE2-NZ 3.72Å; E132-K134 PolarHBondContact OE2-NZ 3.39Å |
| 133 | E | 96.3 | Very high | 96.4 | Very high | 50 Ų | 50 | 68.9 Ų | 68.9 | 23% | 0.234 | 39% | 0.385 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -103.5 | 123.4 | 178.2 | -175.7 | 59.6 | -91.9 | 0 | 0 | 109.2 | W126 R128 Q131 A135 V137 L156 | W126-E133 HydrophobicContact CB-CB 4.46Å; W126-E133 PolarHBondContact O-N 2.94Å; R128-E133 HydrophobicContact CB-CB 4.49Å; Q131-E133 PolarHBondContact O-N 3.03Å; E133-A135 WeakPolarHBondContact OE1-CB 3.34Å; E133-A135 PolarHBondContact OE1-N 3Å; E133-V137 WeakPolarHBondContact O-CG2 3.38Å; E133-L156 HydrophobicContact CG-CD1 3.66Å; E133-L156 HydrophobicContact CG-CD2 4.35Å |
| 134 | K | 96.1 | Very high | 96.4 | Very high | 140 Ų | 140 | 72.1 Ų | 72.1 | 61% | 0.609 | 40% | 0.4 | S | S | * | . | trans | -116.3 | -25.1 | 178.8 | -64.1 | -176.8 | -177.7 | 175.3 | 0 | 111.6 | E132 V137 | E132-K134 HydrophobicContact CG-CG 4.48Å; E132-K134 WeakPolarHBondContact OE1-CE 3.26Å; E132-K134 IonicContact OE1-NZ 3.27Å; E132-K134 PolarHBondContact OE1-NZ 3.44Å; E132-K134 WeakPolarHBondContact OE2-CE 3.36Å; E132-K134 IonicContact OE2-NZ 3.72Å; E132-K134 PolarHBondContact OE2-NZ 3.39Å; K134-V137 PolarHBondContact O-N 2.93Å | ||
| 135 | A | 93.9 | Very high | 96.3 | Very high | 69 Ų | 69 | 73.5 Ų | 73.5 | 57% | 0.57 | 41% | 0.406 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -72.1 | 133.9 | 179.2 | 0 | 0 | 0 | 0 | 0 | 109.3 | E133 V137 L156 | E133-A135 WeakPolarHBondContact OE1-CB 3.34Å; E133-A135 PolarHBondContact OE1-N 3Å; A135-V137 PolarHBondContact O-N 3.47Å; A135-L156 WeakPolarHBondContact O-CD1 3.22Å |
| 136 | G | 91.4 | Very high | 96.3 | Very high | 33 Ų | 33 | 74.7 Ų | 74.7 | 34% | 0.34 | 44% | 0.436 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 72.9 | 8.4 | -178.6 | 0 | 0 | 0 | 0 | 0 | 114.6 | E157 | G136-E157 PolarHBondContact O-N 3.46Š|
| 137 | V | 96 | Very high | 96.2 | Very high | 51 Ų | 51 | 79.3 Ų | 79.3 | 31% | 0.309 | 46% | 0.461 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -83.7 | 126.1 | 174.3 | 179.8 | 0 | 0 | 0 | 0 | 110.5 | W126 E133 K134 A135 V154 M155 L156 | W126-V137 HydrophobicContact CB-CG2 4.23Å; W126-V137 HydrophobicContact CG-CG2 4.45Å; E133-V137 WeakPolarHBondContact O-CG2 3.38Å; K134-V137 PolarHBondContact O-N 2.93Å; A135-V137 PolarHBondContact O-N 3.47Å; V137-V154 HydrophobicContact CG1-CG1 3.55Å; V137-M155 CarbonylContact C-O 3.57Å; V137-M155 VanDerWaalsContact CA-O 3.26Å; V137-M155 WeakPolarHBondContact CA-O 3.45Å; V137-L156 HydrophobicContact CG2-CD1 3.8Å |
| 138 | V | 95.3 | Very high | 96.2 | Very high | 82 Ų | 82 | 84.9 Ų | 84.9 | 50% | 0.497 | 48% | 0.481 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -128.6 | 136.7 | 178.3 | -177.3 | 0 | 0 | 0 | 0 | 109.3 | M155 | V138-M155 HydrophobicContact CB-CE 4.33Å; V138-M155 HydrophobicContact CG1-CE 4.08Å; V138-M155 PolarHBondContact N-O 3.48Å; V138-M155 PolarHBondContact O-N 3.44Å |
| 139 | S | 96.1 | Very high | 96.3 | Very high | 64 Ų | 64 | 82.9 Ų | 82.9 | 45% | 0.448 | 48% | 0.475 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.1 | 144.5 | 177.6 | 178.9 | 0 | 0 | 0 | 0 | 110.9 | G141 L153 | S139-G141 PolarHBondContact O-N 3.45Å; S139-G141 PolarHBondContact OG-N 3.42Å; S139-L153 WeakPolarHBondContact CA-O 3.41Å |
| 140 | T | 95.9 | Very high | 96.5 | Very high | 65 Ų | 65 | 80.3 Ų | 80.3 | 40% | 0.399 | 46% | 0.46 | S | S | . | . | trans | -70.3 | -12 | 168.3 | 54.3 | 0 | 0 | 0 | 0 | 113 | L153 M155 | T140-L153 HydrophobicContact CG2-CB 3.79Å; T140-L153 HydrophobicContact CG2-CD1 4.15Å; T140-L153 HydrophobicContact CG2-CG 4.19Å; T140-L153 PolarHBondContact N-O 3.39Å; T140-L153 PolarHBondContact OG1-N 2.96Å; T140-M155 HydrophobicContact CG2-CE 4.08Å | ||
| 141 | G | 96.7 | Very high | 96.7 | Very high | 34 Ų | 34 | 77.9 Ų | 77.9 | 35% | 0.351 | 44% | 0.437 | S | S | . | . | trans | 72.1 | -179.1 | -161.5 | 0 | 0 | 0 | 0 | 0 | 111.7 | S139 T152 | S139-G141 PolarHBondContact O-N 3.45Å; S139-G141 PolarHBondContact OG-N 3.42Å; G141-T152 PolarHBondContact O-OG1 3.46Å | ||
| 142 | L | 97.7 | Very high | 96.8 | Very high | 85 Ų | 85 | 70.9 Ų | 70.9 | 45% | 0.445 | 40% | 0.404 | S | S | . | . | trans | -78.3 | 125.7 | -177.3 | -171.9 | 71.6 | 0 | 0 | 0 | 111 | F117 G120 F150 | F117-L142 HydrophobicContact CE2-CD1 3.86Å; F117-L142 HydrophobicContact CZ-CD1 3.68Å; G120-L142 WeakPolarHBondContact O-CD1 3.41Å; L142-F150 HydrophobicContact CD1-CB 3.68Å; L142-F150 HydrophobicContact CD1-CD1 3.79Å; L142-F150 HydrophobicContact CD1-CG 3.96Å; L142-F150 HydrophobicContact CD2-CD1 3.58Å; L142-F150 HydrophobicContact CD2-CE1 3.67Å; L142-F150 HydrophobicContact CD2-CG 4.37Å; L142-F150 HydrophobicContact CG-CB 4.38Å; L142-F150 HydrophobicContact CG-CD1 3.57Å; L142-F150 HydrophobicContact CG-CE1 4.16Å; L142-F150 HydrophobicContact CG-CG 4.26Å | ||
| 143 | I | 98.3 | Very high | 96.8 | Very high | 65 Ų | 65 | 68.8 Ų | 68.8 | 33% | 0.333 | 40% | 0.396 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -108.8 | 132 | 178.4 | -60 | 166.8 | 0 | 0 | 0 | 109.1 | F150 Q151 | I143-F150 VanDerWaalsContact O-CA 3.25Å; I143-F150 WeakPolarHBondContact O-CA 3.43Å; I143-Q151 HydrophobicContact CB-CG 3.64Å; I143-Q151 HydrophobicContact CD1-CG 4.18Å; I143-Q151 HydrophobicContact CG1-CG 4.46Å; I143-Q151 HydrophobicContact CG2-CG 3.87Å; I143-Q151 PolarHBondContact N-O 3.02Å; I143-Q151 PolarHBondContact O-N 2.85Å |
| 144 | Q | 97.9 | Very high | 96.9 | Very high | 157 Ų | 157 | 66.7 Ų | 66.7 | 73% | 0.734 | 39% | 0.387 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -92 | 123.1 | 175 | -70.2 | 179.7 | 36 | 0 | 0 | 110.4 | F150 | Q144-F150 HydrophobicContact CG-CD1 3.82Å; Q144-F150 HydrophobicContact CG-CE1 3.47Å; Q144-F150 VanDerWaalsContact CG-CE1 3.47Å; Q144-F150 HydrophobicContact CG-CZ 4.46Å |
| 145 | N | 97.4 | Very high | 96.9 | Very high | 57 Ų | 57 | 61.8 Ų | 61.8 | 31% | 0.305 | 37% | 0.366 | S | S | . | . | trans | -83.5 | -16.7 | -176.1 | -65.5 | -24.2 | 0 | 0 | 0 | 113.8 | D147 T149 Q151 | N145-D147 VanDerWaalsContact C-N 3.3Å; N145-D147 VanDerWaalsContact CB-OD1 3.22Å; N145-D147 WeakPolarHBondContact CB-OD1 3.41Å; N145-T149 WeakPolarHBondContact CB-O 3.03Å; N145-T149 PolarHBondContact N-O 3.17Å; N145-T149 VanDerWaalsContact N-O 3.14Å; N145-T149 PolarHBondContact ND2-OG1 3.17Å; N145-Q151 WeakPolarHBondContact OD1-CG 3Å; N145-Q151 PolarHBondContact OD1-NE2 3.01Å | ||
| 146 | G | 96.8 | Very high | 96.9 | Very high | 80 Ų | 80 | 58.6 Ų | 58.6 | 83% | 0.825 | 34% | 0.339 | S | S | * | . | S | Bend | trans | 82.9 | 0.6 | -174.9 | 0 | 0 | 0 | 0 | 0 | 114.7 | ||
| 147 | D | 97.6 | Very high | 97 | Very high | 98 Ų | 98 | 61.2 Ų | 61.2 | 52% | 0.524 | 34% | 0.343 | S | S | . | . | S | Bend | trans | -115 | 23.7 | 180 | 69.6 | -7.7 | 0 | 0 | 0 | 113 | N145 T149 | N145-D147 VanDerWaalsContact C-N 3.3Å; N145-D147 VanDerWaalsContact CB-OD1 3.22Å; N145-D147 WeakPolarHBondContact CB-OD1 3.41Å; D147-T149 PolarHBondContact O-N 2.95Å; D147-T149 WeakPolarHBondContact OD1-CB 3.4Å; D147-T149 PolarHBondContact OD1-N 3.37Å; D147-T149 PolarHBondContact OD1-OG1 2.8Å |
| 148 | W | 97.3 | Very high | 96.6 | Very high | 152 Ų | 152 | 59.4 Ų | 59.4 | 58% | 0.576 | 33% | 0.332 | S | S | * | . | S | Bend | trans | 64.9 | 23.3 | -173.1 | -63 | 73.7 | 0 | 0 | 0 | 114.7 | T85 Y118 | T85-W148 HydrophobicContact CG2-CH2 4.12Å; T85-W148 HydrophobicContact CG2-CZ3 4.1Å; Y118-W148 WeakPolarHBondContact CD2-O 3.42Å; Y118-W148 HydrophobicContact CE2-CE3 4.14Å |
| 149 | T | 98.5 | Very high | 96.2 | Very high | 21 Ų | 21 | 58.9 Ų | 58.9 | 13% | 0.129 | 33% | 0.329 | C | S | . | . | trans | -124.8 | 163.3 | 167.7 | 72.8 | 0 | 0 | 0 | 0 | 111.9 | F117 N145 D147 | F117-T149 CarbonylContact O-C 3.59Å; F117-T149 WeakPolarHBondContact O-CA 3.45Å; N145-T149 WeakPolarHBondContact CB-O 3.03Å; N145-T149 PolarHBondContact N-O 3.17Å; N145-T149 VanDerWaalsContact N-O 3.14Å; N145-T149 PolarHBondContact ND2-OG1 3.17Å; D147-T149 PolarHBondContact O-N 2.95Å; D147-T149 WeakPolarHBondContact OD1-CB 3.4Å; D147-T149 PolarHBondContact OD1-N 3.37Å; D147-T149 PolarHBondContact OD1-OG1 2.8Å | ||
| 150 | F | 98.7 | Very high | 95.6 | Very high | 32 Ų | 32 | 57.4 Ų | 57.4 | 14% | 0.14 | 32% | 0.318 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -119.6 | 162.2 | 177.3 | -62 | -92.1 | 0 | 0 | 0 | 111 | G116 F117 Y118 G120 L142 I143 Q144 | G116-F150 PolarHBondContact N-O 3.36Å; F117-F150 WeakPolarHBondContact CD1-O 3.21Å; F117-F150 HydrophobicContact CD2-CB 4.11Å; F117-F150 HydrophobicContact CE1-CB 4.24Å; F117-F150 HydrophobicContact CE2-CB 3.69Å; F117-F150 HydrophobicContact CZ-CB 3.76Å; F117-F150 PolarHBondContact N-O 3.13Å; F117-F150 PolarHBondContact O-N 3.24Å; Y118-F150 HydrophobicContact CD2-CD2 4.09Å; Y118-F150 AromaticContact CD2-CE2 3.58Å; Y118-F150 HydrophobicContact CD2-CE2 3.58Å; Y118-F150 AromaticContact CE2-CE2 3.94Å; Y118-F150 HydrophobicContact CE2-CE2 3.94Å; Y118-F150 HydrophobicContact CG-CE2 4.48Å; G120-F150 VanDerWaalsContact N-CE2 3.29Å; L142-F150 HydrophobicContact CD1-CB 3.68Å; L142-F150 HydrophobicContact CD1-CD1 3.79Å; L142-F150 HydrophobicContact CD1-CG 3.96Å; L142-F150 HydrophobicContact CD2-CD1 3.58Å; L142-F150 HydrophobicContact CD2-CE1 3.67Å; L142-F150 HydrophobicContact CD2-CG 4.37Å; L142-F150 HydrophobicContact CG-CB 4.38Å; L142-F150 HydrophobicContact CG-CD1 3.57Å; L142-F150 HydrophobicContact CG-CE1 4.16Å; L142-F150 HydrophobicContact CG-CG 4.26Å; I143-F150 VanDerWaalsContact O-CA 3.25Å; I143-F150 WeakPolarHBondContact O-CA 3.43Å; Q144-F150 HydrophobicContact CG-CD1 3.82Å; Q144-F150 HydrophobicContact CG-CE1 3.47Å; Q144-F150 VanDerWaalsContact CG-CE1 3.47Å; Q144-F150 HydrophobicContact CG-CZ 4.46Å |
| 151 | Q | 98.6 | Very high | 95.2 | Very high | 60 Ų | 60 | 62.8 Ų | 62.8 | 28% | 0.28 | 33% | 0.331 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -141 | 158.5 | 168.3 | 65.1 | -179.1 | -56.9 | 0 | 0 | 111.5 | V114 N115 I143 N145 | V114-Q151 CarbonylContact O-C 3.54Å; V114-Q151 VanDerWaalsContact O-CA 3.3Å; V114-Q151 WeakPolarHBondContact O-CA 3.28Å; N115-Q151 VanDerWaalsContact OD1-CB 3.24Å; N115-Q151 WeakPolarHBondContact OD1-CB 3.43Å; N115-Q151 PolarHBondContact OD1-OE1 3.08Å; I143-Q151 HydrophobicContact CB-CG 3.64Å; I143-Q151 HydrophobicContact CD1-CG 4.18Å; I143-Q151 HydrophobicContact CG1-CG 4.46Å; I143-Q151 HydrophobicContact CG2-CG 3.87Å; I143-Q151 PolarHBondContact N-O 3.02Å; I143-Q151 PolarHBondContact O-N 2.85Å; N145-Q151 WeakPolarHBondContact OD1-CG 3Å; N145-Q151 PolarHBondContact OD1-NE2 3.01Å |
| 152 | T | 98.6 | Very high | 94.7 | Very high | 6 Ų | 6 | 67.5 Ų | 67.5 | 4% | 0.037 | 36% | 0.358 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -152.7 | 147.6 | 171 | -174.9 | 0 | 0 | 0 | 0 | 110.1 | V114 F117 I122 V124 G141 | V114-T152 HydrophobicContact CB-CG2 3.98Å; V114-T152 HydrophobicContact CG2-CG2 4.49Å; V114-T152 PolarHBondContact N-O 2.79Å; V114-T152 PolarHBondContact O-N 3.45Å; F117-T152 HydrophobicContact CE1-CG2 4.23Å; F117-T152 HydrophobicContact CZ-CG2 4.21Å; I122-T152 HydrophobicContact CG2-CG2 4.41Å; V124-T152 HydrophobicContact CG2-CG2 4.29Å; G141-T152 PolarHBondContact O-OG1 3.46Å |
| 153 | L | 97.8 | Very high | 94.3 | Very high | 43 Ų | 43 | 67 Ų | 67 | 23% | 0.225 | 37% | 0.374 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -112.9 | 124.9 | 170.4 | -53.4 | 178 | 0 | 0 | 0 | 108.6 | V111 C112 S113 S139 T140 | V111-L153 HydrophobicContact CG1-CB 4.4Å; V111-L153 HydrophobicContact CG1-CD2 4.31Å; C112-L153 WeakPolarHBondContact O-CA 3.38Å; S113-L153 VanDerWaalsContact CB-CD2 3.49Å; S113-L153 WeakPolarHBondContact OG-CD2 3.31Å; S139-L153 WeakPolarHBondContact CA-O 3.41Å; T140-L153 HydrophobicContact CG2-CB 3.79Å; T140-L153 HydrophobicContact CG2-CD1 4.15Å; T140-L153 HydrophobicContact CG2-CG 4.19Å; T140-L153 PolarHBondContact N-O 3.39Å; T140-L153 PolarHBondContact OG1-N 2.96Å |
| 154 | V | 97.9 | Very high | 94 | Very high | 7 Ų | 7 | 65.6 Ų | 65.6 | 4% | 0.042 | 37% | 0.366 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -115.1 | 112.1 | 172.7 | -175.5 | 0 | 0 | 0 | 0 | 108.7 | C112 V124 W126 V137 | C112-V154 WeakPolarHBondContact CB-O 3.31Å; C112-V154 PolarHBondContact N-O 3.16Å; C112-V154 PolarHBondContact O-N 3.2Å; V124-V154 HydrophobicContact CB-CB 4.38Å; V124-V154 HydrophobicContact CB-CG2 3.73Å; V124-V154 HydrophobicContact CG1-CB 3.75Å; V124-V154 HydrophobicContact CG1-CG1 4.24Å; V124-V154 HydrophobicContact CG1-CG2 3.62Å; V124-V154 HydrophobicContact CG2-CG2 4.31Å; W126-V154 PolarHBondContact NE1-O 2.92Å; V137-V154 HydrophobicContact CG1-CG1 3.55Å |
| 155 | M | 95.9 | Very high | 93.9 | Very high | 36 Ų | 36 | 61 Ų | 61 | 18% | 0.177 | 35% | 0.348 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -106.6 | 139.5 | -169.9 | -60.3 | 163.5 | -77.5 | 0 | 0 | 109.5 | L109 L110 V111 V137 V138 T140 | L109-M155 HydrophobicContact CD1-CB 3.89Å; L109-M155 HydrophobicContact CD2-CB 4.08Å; L109-M155 HydrophobicContact CD2-CG 4.1Å; L109-M155 HydrophobicContact CD2-SD 3.91Å; L109-M155 HydrophobicContact CG-CB 3.97Å; L109-M155 HydrophobicContact CG-CG 4.43Å; L110-M155 CarbonylContact O-C 3.55Å; L110-M155 VanDerWaalsContact O-CA 3.25Å; L110-M155 WeakPolarHBondContact O-CA 3.39Å; V111-M155 HydrophobicContact CG1-CG 4.15Å; V111-M155 HydrophobicContact CG2-CG 4.14Å; V137-M155 CarbonylContact C-O 3.57Å; V137-M155 VanDerWaalsContact CA-O 3.26Å; V137-M155 WeakPolarHBondContact CA-O 3.45Å; V138-M155 HydrophobicContact CB-CE 4.33Å; V138-M155 HydrophobicContact CG1-CE 4.08Å; V138-M155 PolarHBondContact N-O 3.48Å; V138-M155 PolarHBondContact O-N 3.44Å; T140-M155 HydrophobicContact CG2-CE 4.08Å |
| 156 | L | 95.3 | Very high | 93.8 | Very high | 2 Ų | 2 | 58.3 Ų | 58.3 | 1% | 0.01 | 33% | 0.334 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.8 | 118 | 175.1 | 173.1 | 64.6 | 0 | 0 | 0 | 109.3 | L110 W126 E133 A135 V137 T158 Y166 | L110-L156 HydrophobicContact CB-CB 4.46Å; L110-L156 PolarHBondContact N-O 2.62Å; L110-L156 PolarHBondContact O-N 3.22Å; W126-L156 HydrophobicContact CB-CD2 4.33Å; W126-L156 HydrophobicContact CD2-CB 4.03Å; W126-L156 HydrophobicContact CD2-CD2 4.17Å; W126-L156 HydrophobicContact CE3-CD2 4.27Å; W126-L156 HydrophobicContact CG-CB 4.01Å; W126-L156 HydrophobicContact CG-CD2 4.22Å; W126-L156 HydrophobicContact CZ2-CB 4.42Å; E133-L156 HydrophobicContact CG-CD1 3.66Å; E133-L156 HydrophobicContact CG-CD2 4.35Å; A135-L156 WeakPolarHBondContact O-CD1 3.22Å; V137-L156 HydrophobicContact CG2-CD1 3.8Å; L156-T158 HydrophobicContact CD2-CG2 4.39Å; L156-T158 HydrophobicContact CG-CG2 4.31Å; L156-Y166 HydrophobicContact CD2-CD1 3.65Å; L156-Y166 HydrophobicContact CD2-CE1 3.89Å |
| 157 | E | 92.4 | Very high | 93.9 | Very high | 88 Ų | 88 | 55.3 Ų | 55.3 | 41% | 0.411 | 30% | 0.299 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -79.2 | 115.1 | 170.8 | -170.8 | 175.9 | -169.7 | 0 | 0 | 110 | H107 L109 G136 | H107-E157 HydrophobicContact CB-CG 3.66Å; H107-E157 WeakPolarHBondContact CB-OE1 3.43Å; H107-E157 IonicContact CD2-OE1 3.09Å; H107-E157 PolarHBondContact CD2-OE1 3.36Å; H107-E157 IonicContact CG-OE1 3.9Å; H107-E157 VanDerWaalsContact CG-OE1 3.27Å; L109-E157 HydrophobicContact CD1-CB 4.3Å; G136-E157 PolarHBondContact O-N 3.46Å |
| 158 | T | 88.1 | Confident | 93.9 | Very high | 13 Ų | 13 | 50.6 Ų | 50.6 | 8% | 0.08 | 27% | 0.274 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -149.3 | 168.9 | -177.6 | -175.4 | 0 | 0 | 0 | 0 | 112.2 | N108 L110 L156 P160 Y166 | N108-T158 PolarHBondContact N-O 3.3Å; N108-T158 PolarHBondContact O-N 3.38Å; L110-T158 HydrophobicContact CD1-CG2 4.01Å; L110-T158 HydrophobicContact CG-CG2 4.16Å; L156-T158 HydrophobicContact CD2-CG2 4.39Å; L156-T158 HydrophobicContact CG-CG2 4.31Å; T158-P160 HydrophobicContact CG2-CG 4.12Å; T158-Y166 HydrophobicContact CG2-CE1 3.91Å; T158-Y166 PolarHBondContact OG1-OH 3.01Å |
| 159 | V | 86.8 | Confident | 94 | Very high | 71 Ų | 71 | 45.2 Ų | 45.2 | 43% | 0.43 | 26% | 0.256 | S | S | . | . | trans | -119.4 | 90.9 | 168.8 | -173.2 | 0 | 0 | 0 | 0 | 106.9 | H106 H107 R161 | H106-V159 WeakPolarHBondContact O-CG2 3.29Å; H107-V159 WeakPolarHBondContact ND1-CG2 3.22Å; V159-R161 PolarHBondContact O-N 3.3Å | ||
| 160 | P | 83.7 | Confident | 94 | Very high | 34 Ų | 34 | 44.2 Ų | 44.2 | 22% | 0.221 | 25% | 0.249 | C | C | . | . | trans | -57.5 | 133 | -174.5 | -25 | 33.6 | 0 | 0 | 0 | 111.9 | N108 T158 Y166 W183 | N108-P160 HydrophobicContact CB-CG 4.24Å; T158-P160 HydrophobicContact CG2-CG 4.12Å; P160-Y166 HydrophobicContact CB-CE2 4.27Å; P160-W183 HydrophobicContact CB-CH2 3.82Å; P160-W183 HydrophobicContact CB-CZ3 3.78Å; P160-W183 HydrophobicContact CG-CH2 3.75Å; P160-W183 HydrophobicContact CG-CZ3 3.83Å | ||
| 161 | R | 86.2 | Confident | 94 | Very high | 178 Ų | 178 | 46 Ų | 46 | 67% | 0.672 | 26% | 0.258 | S | S | * | . | trans | -107.3 | 151.9 | 172 | -55.2 | 179.2 | 177.7 | -175.6 | -0.4 | 110 | V159 G163 E164 | V159-R161 PolarHBondContact O-N 3.3Å; R161-G163 PolarHBondContact O-N 3Å; R161-E164 HydrophobicContact CB-CG 4.08Å; R161-E164 PolarHBondContact N-OE2 3.35Å; R161-E164 WeakPolarHBondContact O-CB 3.48Å; R161-E164 PolarHBondContact O-N 3.41Å | ||
| 162 | S | 86.6 | Confident | 94 | Very high | 133 Ų | 133 | 43.7 Ų | 43.7 | 93% | 0.93 | 25% | 0.247 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -57.2 | 129.1 | 176.8 | -175.6 | 0 | 0 | 0 | 0 | 110.7 | ||
| 163 | G | 89.2 | Confident | 94 | Very high | 75 Ų | 75 | 46.6 Ų | 46.6 | 77% | 0.773 | 27% | 0.266 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 88.7 | -0.1 | 179 | 0 | 0 | 0 | 0 | 0 | 115.2 | R161 | R161-G163 PolarHBondContact O-N 3Š|
| 164 | E | 92.5 | Very high | 94 | Very high | 35 Ų | 35 | 45.5 Ų | 45.5 | 16% | 0.164 | 26% | 0.263 | C | S | . | . | trans | -82.7 | 140.8 | 170.1 | -63.1 | -179.7 | 158.4 | 0 | 0 | 110.7 | R128 R161 Y166 | R128-E164 IonicContact CZ-OE1 3.46Å; R128-E164 IonicContact CZ-OE2 3.77Å; R128-E164 IonicContact NE-OE1 3.61Å; R128-E164 PolarHBondContact NE-OE1 3.2Å; R128-E164 IonicContact NE-OE2 2.63Å; R128-E164 IonicContact NH2-OE1 3.64Å; R128-E164 PolarHBondContact NH2-OE1 3.31Å; R128-E164 IonicContact NH2-OE2 3.43Å; R128-E164 PolarHBondContact NH2-OE2 3.15Å; R128-E164 VanDerWaalsContact NH2-OE2 3.16Å; R161-E164 HydrophobicContact CB-CG 4.08Å; R161-E164 PolarHBondContact N-OE2 3.35Å; R161-E164 WeakPolarHBondContact O-CB 3.48Å; R161-E164 PolarHBondContact O-N 3.41Å; E164-Y166 HydrophobicContact CB-CD2 4.46Å; E164-Y166 HydrophobicContact CB-CE2 3.75Å; E164-Y166 PolarHBondContact OE2-OH 3.44Å | ||
| 165 | V | 95.3 | Very high | 94 | Very high | 59 Ų | 59 | 46.5 Ų | 46.5 | 36% | 0.358 | 27% | 0.268 | S | S | . | . | trans | -113.6 | 128.3 | 174.5 | -179.4 | 0 | 0 | 0 | 0 | 108.7 | N129 E182 | N129-V165 PolarHBondContact N-O 3.19Å; N129-V165 PolarHBondContact OD1-N 3.38Å; V165-E182 HydrophobicContact CG1-CB 4.31Å; V165-E182 HydrophobicContact CG1-CG 4.22Å | ||
| 166 | Y | 96.4 | Very high | 94 | Very high | 1 Ų | 1 | 52.3 Ų | 52.3 | 0% | 0.004 | 31% | 0.306 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -109.5 | 130.2 | 176 | -66.2 | -94.9 | 0 | 0 | 0 | 109.5 | L110 F127 R128 L156 T158 P160 E164 E182 W183 | L110-Y166 HydrophobicContact CD1-CD1 3.76Å; L110-Y166 HydrophobicContact CD1-CD2 3.86Å; L110-Y166 HydrophobicContact CD1-CE1 4.34Å; L110-Y166 HydrophobicContact CD1-CE2 4.46Å; L110-Y166 HydrophobicContact CD1-CG 3.48Å; L110-Y166 VanDerWaalsContact CD1-CG 3.48Å; F127-Y166 CarbonylContact O-C 3.47Å; F127-Y166 WeakPolarHBondContact O-CA 3.29Å; R128-Y166 HydrophobicContact CB-CD1 4.3Å; R128-Y166 HydrophobicContact CB-CE1 4.2Å; R128-Y166 HydrophobicContact CG-CD1 4.3Å; R128-Y166 HydrophobicContact CG-CE1 3.84Å; R128-Y166 PolarHBondContact NE-OH 3.42Å; L156-Y166 HydrophobicContact CD2-CD1 3.65Å; L156-Y166 HydrophobicContact CD2-CE1 3.89Å; T158-Y166 HydrophobicContact CG2-CE1 3.91Å; T158-Y166 PolarHBondContact OG1-OH 3.01Å; P160-Y166 HydrophobicContact CB-CE2 4.27Å; E164-Y166 HydrophobicContact CB-CD2 4.46Å; E164-Y166 HydrophobicContact CB-CE2 3.75Å; E164-Y166 PolarHBondContact OE2-OH 3.44Å; Y166-E182 CarbonylContact O-C 3.51Å; Y166-E182 VanDerWaalsContact O-CA 3.3Å; Y166-E182 WeakPolarHBondContact O-CA 3.32Å; Y166-W183 AromaticContact CD2-CE3 3.86Å; Y166-W183 HydrophobicContact CD2-CE3 3.86Å; Y166-W183 AromaticContact CD2-CZ3 3.98Å; Y166-W183 HydrophobicContact CD2-CZ3 3.98Å; Y166-W183 HydrophobicContact CE2-CZ3 4.31Å; Y166-W183 HydrophobicContact CG-CE3 4.46Å; Y166-W183 PolarHBondContact N-O 2.96Å; Y166-W183 PolarHBondContact O-N 3.36Å |
| 167 | T | 98.2 | Very high | 94.1 | Very high | 17 Ų | 17 | 55.7 Ų | 55.7 | 10% | 0.104 | 33% | 0.33 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -123.1 | 124.3 | -178.4 | -46.2 | 0 | 0 | 0 | 0 | 109.8 | W126 F127 T180 V181 E182 | W126-T167 CarbonylContact C-O 3.6Å; W126-T167 WeakPolarHBondContact CA-O 3.33Å; F127-T167 PolarHBondContact N-O 2.98Å; F127-T167 PolarHBondContact O-N 2.95Å; T167-T180 HydrophobicContact CG2-CG2 4.1Å; T167-V181 WeakPolarHBondContact CA-O 3.48Å; T167-E182 HydrophobicContact CG2-CG 4.1Å |
| 168 | C | 98.4 | Very high | 94.4 | Very high | 0 Ų | 0 | 54.3 Ų | 54.3 | 0% | 0 | 33% | 0.329 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -88.5 | 122.7 | 162.7 | -178 | 0 | 0 | 0 | 0 | 108.9 | V96 C112 W126 T180 V181 | V96-C168 HydrophobicContact CG2-CB 3.62Å; C112-C168 HydrophobicContact CB-CB 3.58Å; C112-C168 WeakPolarHBondContact CB-SG 3.33Å; C112-C168 WeakPolarHBondContact SG-CB 3.46Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 2.63Å; W126-C168 HydrophobicContact CE3-CB 4.29Å; W126-C168 HydrophobicContact CH2-CB 4.19Å; W126-C168 HydrophobicContact CZ2-CB 4.42Å; W126-C168 HydrophobicContact CZ3-CB 4.09Å; C168-T180 WeakPolarHBondContact O-CA 3.33Å; C168-V181 PolarHBondContact N-O 2.66Å; C168-V181 PolarHBondContact O-N 3.13Å |
| 169 | Q | 98.7 | Very high | 94.9 | Very high | 38 Ų | 38 | 56.1 Ų | 56.1 | 18% | 0.178 | 34% | 0.337 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -110.4 | 132.1 | 175 | -175.5 | 178.1 | 74.9 | 0 | 0 | 109.8 | V124 R125 F127 P178 L179 T180 | V124-Q169 WeakPolarHBondContact CA-O 3.4Å; R125-Q169 PolarHBondContact N-O 3.49Å; R125-Q169 PolarHBondContact O-N 3.31Å; F127-Q169 HydrophobicContact CD2-CB 4.08Å; F127-Q169 HydrophobicContact CE2-CB 3.74Å; F127-Q169 HydrophobicContact CE2-CG 4.43Å; Q169-P178 HydrophobicContact CG-CB 3.71Å; Q169-L179 CarbonylContact C-O 3.57Å; Q169-L179 VanDerWaalsContact CA-O 3.29Å; Q169-L179 WeakPolarHBondContact CA-O 3.29Å; Q169-T180 HydrophobicContact CB-CG2 4.15Å; Q169-T180 HydrophobicContact CG-CG2 3.95Å |
| 170 | V | 98.8 | Very high | 95.4 | Very high | 0 Ų | 0 | 56.6 Ų | 56.6 | 0% | 0 | 34% | 0.341 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -123.6 | 122.3 | -178.6 | -179.8 | 0 | 0 | 0 | 0 | 109.7 | P92 V94 V114 I122 E123 V124 P178 L179 | P92-V170 HydrophobicContact CG-CG1 4.04Å; V94-V170 HydrophobicContact CG1-CG2 4.02Å; V94-V170 HydrophobicContact CG2-CB 4.1Å; V94-V170 HydrophobicContact CG2-CG1 4.47Å; V94-V170 HydrophobicContact CG2-CG2 3.68Å; V114-V170 HydrophobicContact CG1-CG1 4.05Å; V114-V170 HydrophobicContact CG1-CG2 4.38Å; V114-V170 HydrophobicContact CG2-CG2 3.77Å; I122-V170 HydrophobicContact CD1-CG1 3.69Å; I122-V170 HydrophobicContact CG1-CG1 3.93Å; E123-V170 CarbonylContact O-C 3.52Å; E123-V170 WeakPolarHBondContact O-CA 3.49Å; V124-V170 HydrophobicContact CG1-CG2 4.19Å; V124-V170 HydrophobicContact CG2-CG1 4.35Å; V124-V170 HydrophobicContact CG2-CG2 4.18Å; V170-P178 CarbonylContact O-C 3.58Å; V170-P178 WeakPolarHBondContact O-CA 3.49Å; V170-L179 HydrophobicContact CB-CB 4.36Å; V170-L179 PolarHBondContact N-O 3.25Å; V170-L179 PolarHBondContact O-N 2.84Å |
| 171 | E | 98.7 | Very high | 96.1 | Very high | 71 Ų | 71 | 57 Ų | 57 | 33% | 0.332 | 34% | 0.343 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -106 | 128.2 | 169.8 | -56.3 | -170.1 | -176.8 | 0 | 0 | 109.5 | I122 E123 R125 P178 | I122-E171 WeakPolarHBondContact CG1-O 3.46Å; E123-E171 HydrophobicContact CB-CB 4.26Å; E123-E171 PolarHBondContact N-O 3.18Å; E123-E171 PolarHBondContact O-N 3.09Å; R125-E171 IonicContact CZ-OE1 3.6Å; R125-E171 IonicContact NH1-OE1 3.02Å; R125-E171 IonicContact NH2-OE1 3.44Å; R125-E171 PolarHBondContact NH2-OE1 2.87Å; E171-P178 HydrophobicContact CG-CB 4.04Å; E171-P178 HydrophobicContact CG-CG 4Å |
| 172 | H | 98.7 | Very high | 96.6 | Very high | 10 Ų | 10 | 55.1 Ų | 55.1 | 5% | 0.046 | 34% | 0.342 | C | S | . | . | trans | -149.6 | 140.7 | -178.1 | -178 | -103.8 | 0 | 0 | 0 | 110.5 | V90 P92 F117 Y118 P119 S121 I122 S174 V175 | V90-H172 PolarHBondContact O-CE1 2.98Å; V90-H172 VanDerWaalsContact O-CE1 3.26Å; P92-H172 HydrophobicContact CG-CB 4.07Å; F117-H172 AromaticContact CD2-CD2 3.8Å; F117-H172 AromaticContact CD2-NE2 3.62Å; Y118-H172 VanDerWaalsContact C-CE1 3.48Å; Y118-H172 PolarHBondContact O-CE1 2.96Å; P119-H172 PolarHBondContact O-NE2 3.13Å; S121-H172 PolarHBondContact O-CD2 3.4Å; S121-H172 VanDerWaalsContact O-CD2 3.27Å; I122-H172 HydrophobicContact CD1-CB 4.4Å; I122-H172 HydrophobicContact CG1-CB 4.22Å; H172-S174 PolarHBondContact CE1-OG 3.08Å; H172-S174 VanDerWaalsContact ND1-CB 3.28Å; H172-S174 WeakPolarHBondContact ND1-CB 3.45Å; H172-S174 PolarHBondContact ND1-N 2.88Å; H172-S174 PolarHBondContact ND1-OG 2.65Å; H172-S174 PolarHBondContact O-N 2.97Å; H172-V175 HydrophobicContact CB-CG2 4.36Å; H172-V175 VanDerWaalsContact O-CG2 3.23Å; H172-V175 WeakPolarHBondContact O-CG2 3.47Å; H172-V175 PolarHBondContact O-N 3.2Å | ||
| 173 | P | 98.1 | Very high | 96.9 | Very high | 67 Ų | 67 | 54.6 Ų | 54.6 | 44% | 0.435 | 32% | 0.319 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -62.3 | -6.6 | -176.2 | -26.2 | 35.8 | 0 | 0 | 0 | 116.5 | P119 S121 | P119-P173 HydrophobicContact CG-CG 4.5Å; S121-P173 WeakPolarHBondContact O-CD 3.27Å |
| 174 | S | 98.2 | Very high | 97.3 | Very high | 21 Ų | 21 | 53.6 Ų | 53.6 | 15% | 0.147 | 30% | 0.296 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -85.6 | -15.9 | 175.3 | 72.4 | 0 | 0 | 0 | 0 | 113.8 | E91 H172 | E91-S174 VanDerWaalsContact CA-OG 3.26Å; E91-S174 WeakPolarHBondContact CA-OG 3.37Å; E91-S174 WeakPolarHBondContact CG-OG 3.41Å; H172-S174 PolarHBondContact CE1-OG 3.08Å; H172-S174 VanDerWaalsContact ND1-CB 3.28Å; H172-S174 WeakPolarHBondContact ND1-CB 3.45Å; H172-S174 PolarHBondContact ND1-N 2.88Å; H172-S174 PolarHBondContact ND1-OG 2.65Å; H172-S174 PolarHBondContact O-N 2.97Å |
| 175 | V | 97.7 | Very high | 97.5 | Very high | 27 Ų | 27 | 54.5 Ų | 54.5 | 16% | 0.164 | 30% | 0.303 | C | S | . | . | trans | -116.4 | 147.4 | -177.3 | -65.9 | 0 | 0 | 0 | 0 | 109.6 | E91 H172 S177 L179 | E91-V175 HydrophobicContact CB-CG1 4.32Å; E91-V175 HydrophobicContact CG-CG1 3.78Å; H172-V175 HydrophobicContact CB-CG2 4.36Å; H172-V175 VanDerWaalsContact O-CG2 3.23Å; H172-V175 WeakPolarHBondContact O-CG2 3.47Å; H172-V175 PolarHBondContact O-N 3.2Å; V175-S177 WeakPolarHBondContact CG2-O 3.48Å; V175-L179 HydrophobicContact CG1-CD1 4.39Å; V175-L179 HydrophobicContact CG1-CD2 4.28Å; V175-L179 HydrophobicContact CG1-CG 4.36Å; V175-L179 HydrophobicContact CG2-CG 4.43Å | ||
| 176 | T | 96.8 | Very high | 97.7 | Very high | 158 Ų | 158 | 54.3 Ų | 54.3 | 97% | 0.969 | 30% | 0.3 | S | S | * | . | S | Bend | trans | -85.9 | -22.7 | -178.5 | 49.6 | 0 | 0 | 0 | 0 | 113.2 | ||
| 177 | S | 97.4 | Very high | 97.7 | Very high | 74 Ų | 74 | 57.4 Ų | 57.4 | 52% | 0.517 | 32% | 0.318 | S | S | . | . | S | Bend | trans | -130.1 | 151.6 | 173.9 | 58.9 | 0 | 0 | 0 | 0 | 110.6 | V175 L179 | V175-S177 WeakPolarHBondContact CG2-O 3.48Å; S177-L179 PolarHBondContact O-N 2.81Å |
| 178 | P | 97.8 | Very high | 97.7 | Very high | 58 Ų | 58 | 59.9 Ų | 59.9 | 38% | 0.377 | 33% | 0.331 | S | S | . | . | trans | -57.5 | 137.4 | 177 | -22.2 | 32.4 | 0 | 0 | 0 | 111.4 | Q169 V170 E171 | Q169-P178 HydrophobicContact CG-CB 3.71Å; V170-P178 CarbonylContact O-C 3.58Å; V170-P178 WeakPolarHBondContact O-CA 3.49Å; E171-P178 HydrophobicContact CG-CB 4.04Å; E171-P178 HydrophobicContact CG-CG 4Å | ||
| 179 | L | 98.3 | Very high | 97.7 | Very high | 51 Ų | 51 | 63.9 Ų | 63.9 | 27% | 0.267 | 35% | 0.353 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -81 | 133.2 | 171.1 | -58.5 | 178.1 | 0 | 0 | 0 | 108.8 | P92 V94 Q169 V170 V175 S177 | P92-L179 HydrophobicContact CG-CD1 3.83Å; V94-L179 HydrophobicContact CG2-CB 4.26Å; V94-L179 HydrophobicContact CG2-CD1 3.89Å; Q169-L179 CarbonylContact C-O 3.57Å; Q169-L179 VanDerWaalsContact CA-O 3.29Å; Q169-L179 WeakPolarHBondContact CA-O 3.29Å; V170-L179 HydrophobicContact CB-CB 4.36Å; V170-L179 PolarHBondContact N-O 3.25Å; V170-L179 PolarHBondContact O-N 2.84Å; V175-L179 HydrophobicContact CG1-CD1 4.39Å; V175-L179 HydrophobicContact CG1-CD2 4.28Å; V175-L179 HydrophobicContact CG1-CG 4.36Å; V175-L179 HydrophobicContact CG2-CG 4.43Å; S177-L179 PolarHBondContact O-N 2.81Å |
| 180 | T | 98 | Very high | 97.6 | Very high | 82 Ų | 82 | 65.8 Ų | 65.8 | 50% | 0.503 | 37% | 0.366 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -123.2 | 133.4 | 176 | 52.6 | 0 | 0 | 0 | 0 | 110.6 | T167 C168 Q169 | T167-T180 HydrophobicContact CG2-CG2 4.1Å; C168-T180 WeakPolarHBondContact O-CA 3.33Å; Q169-T180 HydrophobicContact CB-CG2 4.15Å; Q169-T180 HydrophobicContact CG-CG2 3.95Å |
| 181 | V | 98.2 | Very high | 97.5 | Very high | 43 Ų | 43 | 70.8 Ų | 70.8 | 26% | 0.261 | 39% | 0.394 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -128.2 | 123.4 | 173 | -178.9 | 0 | 0 | 0 | 0 | 108.1 | V94 V96 T167 C168 | V94-V181 HydrophobicContact CB-CG2 3.82Å; V94-V181 HydrophobicContact CG1-CB 4.19Å; V94-V181 HydrophobicContact CG1-CG2 3.63Å; V96-V181 HydrophobicContact CB-CG1 3.96Å; V96-V181 HydrophobicContact CG2-CB 3.86Å; V96-V181 HydrophobicContact CG2-CG1 3.72Å; T167-V181 WeakPolarHBondContact CA-O 3.48Å; C168-V181 PolarHBondContact N-O 2.66Å; C168-V181 PolarHBondContact O-N 3.13Å |
| 182 | E | 96.8 | Very high | 97.4 | Very high | 138 Ų | 138 | 70.8 Ų | 70.8 | 65% | 0.645 | 40% | 0.399 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -95.3 | 150.6 | 179.9 | -64.7 | -179.4 | 175.7 | 0 | 0 | 111.3 | V165 Y166 T167 | V165-E182 HydrophobicContact CG1-CB 4.31Å; V165-E182 HydrophobicContact CG1-CG 4.22Å; Y166-E182 CarbonylContact O-C 3.51Å; Y166-E182 VanDerWaalsContact O-CA 3.3Å; Y166-E182 WeakPolarHBondContact O-CA 3.32Å; T167-E182 HydrophobicContact CG2-CG 4.1Å |
| 183 | W | 93 | Very high | 97.3 | Very high | 121 Ų | 121 | 76.4 Ų | 76.4 | 46% | 0.458 | 43% | 0.431 | S | S | . | . | trans | -133.6 | 0 | 170.9 | 179.7 | 90.7 | 0 | 0 | 0 | 110.3 | V96 P98 L110 P160 Y166 | V96-W183 HydrophobicContact CB-CB 4.46Å; V96-W183 HydrophobicContact CG1-CB 3.58Å; V96-W183 HydrophobicContact CG1-CG 4.15Å; P98-W183 HydrophobicContact CB-CZ2 4.44Å; P98-W183 HydrophobicContact CG-CZ2 4.48Å; L110-W183 HydrophobicContact CD1-CD2 4.22Å; L110-W183 HydrophobicContact CD1-CE3 3.65Å; L110-W183 HydrophobicContact CD1-CZ3 4Å; L110-W183 HydrophobicContact CD2-CD2 3.52Å; L110-W183 HydrophobicContact CD2-CE3 3.67Å; L110-W183 HydrophobicContact CD2-CG 4.09Å; L110-W183 HydrophobicContact CD2-CH2 4.07Å; L110-W183 HydrophobicContact CD2-CZ2 3.94Å; L110-W183 HydrophobicContact CD2-CZ3 3.94Å; L110-W183 HydrophobicContact CG-CE3 4.32Å; P160-W183 HydrophobicContact CB-CH2 3.82Å; P160-W183 HydrophobicContact CB-CZ3 3.78Å; P160-W183 HydrophobicContact CG-CH2 3.75Å; P160-W183 HydrophobicContact CG-CZ3 3.83Å; Y166-W183 AromaticContact CD2-CE3 3.86Å; Y166-W183 HydrophobicContact CD2-CE3 3.86Å; Y166-W183 AromaticContact CD2-CZ3 3.98Å; Y166-W183 HydrophobicContact CD2-CZ3 3.98Å; Y166-W183 HydrophobicContact CE2-CZ3 4.31Å; Y166-W183 HydrophobicContact CG-CE3 4.46Å; Y166-W183 PolarHBondContact N-O 2.96Å; Y166-W183 PolarHBondContact O-N 3.36Å |
Retrieved 183 of 183 residues in 304 ms
(Link to these results)