A0A090KKE5_HUMAN Loading...

HLA class II antigen

AlphaFold DB (A0A455JSY9), UniProt , Accession A0A090KKE5, Species HUMAN (Homo sapiens, Human), Gene HLA-DQB1, Length 183 aa.

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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
1D83.2Confident96.4Very high197 Ų19797.5 Ų97.5100%1.05349%0.491SS*.  0144.70-56.8-19.1000111.2
2F93.8Very high96.5Very high162 Ų16295.5 Ų95.571%0.71148%0.477SS*.  trans-122.1138.6176.6-59.3-73.4000108.9Y27 N28F2-Y27 HydrophobicContact CB-CE2 4.21Å; F2-Y27 HydrophobicContact CD1-CE2 4.45Å; F2-Y27 AromaticContact CD1-CZ 3.76Å; F2-Y27 WeakPolarHBondContact CD1-OH 3.43Å; F2-Y27 WeakPolarHBondContact CE1-OH 3.34Å; F2-Y27 WeakPolarHBondContact CG-OH 3.47Å; F2-N28 WeakPolarHBondContact CA-OD1 3.46Å
3V97.8Very high96.5Very high76 Ų7694.8 Ų94.846%0.46148%0.481SS..  trans-125.1135.9-177.8-1780000109.4Q5 N28V3-Q5 HydrophobicContact CG1-CG 3.98Å; V3-N28 PolarHBondContact N-OD1 3.48Å; V3-N28 WeakPolarHBondContact O-CA 3.28Å; V3-N28 PolarHBondContact O-N 2.82Å
4F97.4Very high96.3Very high122 Ų12297.1 Ų97.154%0.53550%0.495SS..EExtended strand (participates in β ladder)trans-117.4133.3170.7-159.5-83.9000109.2Y25 Y27 Y32F4-Y25 HydrophobicContact CE1-CD1 4.38Å; F4-Y25 HydrophobicContact CZ-CD1 4.43Å; F4-Y27 HydrophobicContact CD2-CD2 4.12Å; F4-Y32 AromaticContact CE2-CE1 3.56Å; F4-Y32 HydrophobicContact CE2-CE1 3.56Å; F4-Y32 AromaticContact CZ-CE1 3.59Å; F4-Y32 HydrophobicContact CZ-CE1 3.59Å; F4-Y32 AromaticContact CZ-CZ 3.87Å; F4-Y32 VanDerWaalsContact CZ-OH 3.28Å; F4-Y32 WeakPolarHBondContact CZ-OH 3Å
5Q98.4Very high96Very high69 Ų6992.5 Ų92.532%0.32248%0.482SS..EExtended strand (participates in β ladder)trans-129.8140178.8-54.3169.866.800109.9V3 I26 N28V3-Q5 HydrophobicContact CG1-CG 3.98Å; Q5-I26 HydrophobicContact CB-CB 4.18Å; Q5-I26 PolarHBondContact N-O 3.23Å; Q5-I26 PolarHBondContact O-N 3.16Å; Q5-N28 PolarHBondContact NE2-O 3.11Å
6F98.2Very high96Very high109 Ų10990 Ų9048%0.47847%0.472SS..EExtended strand (participates in β ladder)trans-116.3136166.5170.6-98.6000108.7T23 R24 Y25F6-T23 HydrophobicContact CE2-CG2 4.36Å; F6-T23 HydrophobicContact CZ-CG2 4.19Å; F6-R24 WeakPolarHBondContact CA-O 3.38Å; F6-Y25 AromaticContact CD2-CD1 3.99Å; F6-Y25 HydrophobicContact CD2-CD1 3.99Å; F6-Y25 AromaticContact CD2-CE1 3.63Å; F6-Y25 HydrophobicContact CD2-CE1 3.63Å; F6-Y25 HydrophobicContact CD2-CE2 4.17Å; F6-Y25 HydrophobicContact CD2-CG 4.43Å; F6-Y25 AromaticContact CD2-CZ 3.74Å; F6-Y25 AromaticContact CE2-CE1 4Å; F6-Y25 HydrophobicContact CE2-CE1 4Å; F6-Y25 AromaticContact CE2-CE2 3.99Å; F6-Y25 HydrophobicContact CE2-CE2 3.99Å; F6-Y25 AromaticContact CE2-CZ 3.61Å
7K98.6Very high95.9Very high91 Ų9193.3 Ų93.340%0.39648%0.484SS..EExtended strand (participates in β ladder)trans-129115.5175.4-57.8-172.5179.4-174.10110.2M9 T23 R24 I26K7-M9 HydrophobicContact CB-CG 4.14Å; K7-M9 HydrophobicContact CB-SD 4.07Å; K7-T23 CarbonylContact O-C 3.52Å; K7-T23 VanDerWaalsContact O-CA 3.28Å; K7-T23 WeakPolarHBondContact O-CA 3.49Å; K7-R24 HydrophobicContact CB-CB 4.32Å; K7-R24 PolarHBondContact N-O 3.47Å; K7-R24 PolarHBondContact O-N 3.35Å; K7-I26 HydrophobicContact CD-CD1 3.96Å; K7-I26 HydrophobicContact CG-CD1 4.22Å
8G98.1Very high96Very high47 Ų4796.7 Ų96.749%0.48549%0.49SS..EExtended strand (participates in β ladder)trans-92.396.5167.700000110
9M98.5Very high96.1Very high70 Ų7092.1 Ų92.135%0.34547%0.467SS..EExtended strand (participates in β ladder)trans-97.4132.3-174.6-55.3-68.2-65.800110.3K7 Y11 L21 V22K7-M9 HydrophobicContact CB-CG 4.14Å; K7-M9 HydrophobicContact CB-SD 4.07Å; M9-Y11 HydrophobicContact CB-CD2 4.46Å; M9-Y11 HydrophobicContact CB-CE2 3.6Å; M9-L21 CarbonylContact O-C 3.47Å; M9-L21 WeakPolarHBondContact O-CA 3.2Å; M9-V22 HydrophobicContact CB-CB 4.41Å; M9-V22 WeakPolarHBondContact CB-O 3.39Å; M9-V22 PolarHBondContact N-O 3.04Å; M9-V22 PolarHBondContact O-N 3.33Å
10C98.4Very high96.2Very high38 Ų3891.9 Ų91.926%0.25746%0.46SS..EExtended strand (participates in β ladder)trans-117125.3171.9-58.40000109.4F12 R20 C74C10-F12 HydrophobicContact CB-CD2 4.46Å; C10-F12 HydrophobicContact CB-CE1 4.42Å; C10-F12 HydrophobicContact CB-CE2 3.5Å; C10-F12 VanDerWaalsContact CB-CE2 3.5Å; C10-F12 HydrophobicContact CB-CZ 3.48Å; C10-F12 VanDerWaalsContact CB-CZ 3.48Å; C10-R20 WeakPolarHBondContact CA-O 3.26Å; C10-C74 HydrophobicContact CB-CB 3.58Å; C10-C74 WeakPolarHBondContact CB-SG 3.37Å; C10-C74 WeakPolarHBondContact SG-CA 3.48Å; C10-C74 WeakPolarHBondContact SG-CB 3.45Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 3.26Å
11Y98.1Very high96.3Very high91 Ų9187.7 Ų87.736%0.35744%0.439SS..EExtended strand (participates in β ladder)trans-110.2125.8177.6-57.1-91.8000109.1M9 V19 R20 V22M9-Y11 HydrophobicContact CB-CD2 4.46Å; M9-Y11 HydrophobicContact CB-CE2 3.6Å; Y11-V19 WeakPolarHBondContact O-CA 3.39Å; Y11-R20 PolarHBondContact N-O 3.01Å; Y11-R20 PolarHBondContact O-N 3.17Å; Y11-V22 HydrophobicContact CD2-CG2 4.22Å; Y11-V22 HydrophobicContact CE2-CB 4.1Å; Y11-V22 HydrophobicContact CE2-CG2 3.82Å
12F97.1Very high97.1Very high74 Ų7478.4 Ų78.433%0.32539%0.389SS..EExtended strand (participates in β ladder)trans-114.7130.9-174.7-57.7-83.2000109.6C10 G15 V19 C74 Y78C10-F12 HydrophobicContact CB-CD2 4.46Å; C10-F12 HydrophobicContact CB-CE1 4.42Å; C10-F12 HydrophobicContact CB-CE2 3.5Å; C10-F12 VanDerWaalsContact CB-CE2 3.5Å; C10-F12 HydrophobicContact CB-CZ 3.48Å; C10-F12 VanDerWaalsContact CB-CZ 3.48Å; F12-G15 WeakPolarHBondContact CB-O 3.35Å; F12-V19 HydrophobicContact CD1-CG1 3.96Å; F12-V19 HydrophobicContact CD1-CG2 3.91Å; F12-V19 HydrophobicContact CE1-CG1 3.74Å; F12-V19 HydrophobicContact CE1-CG2 4.23Å; F12-C74 HydrophobicContact CE1-CB 4.21Å; F12-C74 WeakPolarHBondContact CE1-O 3.15Å; F12-C74 HydrophobicContact CZ-CB 4.08Å; F12-C74 WeakPolarHBondContact CZ-O 3.47Å; F12-Y78 HydrophobicContact CB-CD2 4.2Å; F12-Y78 HydrophobicContact CB-CE2 4.06Å; F12-Y78 AromaticContact CD1-CD2 3.37Å; F12-Y78 HydrophobicContact CD1-CD2 3.37Å; F12-Y78 HydrophobicContact CD1-CE2 4.02Å; F12-Y78 AromaticContact CD1-CG 3.98Å; F12-Y78 HydrophobicContact CD1-CG 3.98Å; F12-Y78 AromaticContact CD2-CD2 3.94Å; F12-Y78 HydrophobicContact CD2-CD2 3.94Å; F12-Y78 HydrophobicContact CD2-CE2 4.47Å; F12-Y78 AromaticContact CE1-CD2 3.6Å; F12-Y78 HydrophobicContact CE1-CD2 3.6Å; F12-Y78 AromaticContact CE1-CG 3.89Å; F12-Y78 HydrophobicContact CE1-CG 3.89Å; F12-Y78 HydrophobicContact CE2-CD2 4.13Å; F12-Y78 AromaticContact CG-CD2 3.55Å; F12-Y78 HydrophobicContact CG-CD2 3.55Å; F12-Y78 AromaticContact CG-CE2 3.93Å; F12-Y78 HydrophobicContact CG-CE2 3.93Å; F12-Y78 AromaticContact CZ-CD2 3.97Å; F12-Y78 HydrophobicContact CZ-CD2 3.97Å; F12-Y78 HydrophobicContact CZ-CG 4.38Å
13T96.5Very high97.3Very high87 Ų8770.7 Ų70.753%0.53436%0.356SS..EExtended strand (participates in β ladder)trans-131.1133.3174.7-52.50000109.2R18T13-R18 PolarHBondContact N-O 3.13Å; T13-R18 PolarHBondContact O-N 3.29Å
14N94.3Very high97.4Very high126 Ų12670.5 Ų70.567%0.67435%0.347SS*.THydrogen-bonded Turntrans49.158.7-173.3-159.924.3000112.4T16 E17N14-T16 PolarHBondContact O-N 3.2Å; N14-E17 HydrophobicContact CB-CB 4.31Å; N14-E17 PolarHBondContact ND2-OE2 3.17Å; N14-E17 WeakPolarHBondContact O-CB 3.49Å; N14-E17 PolarHBondContact O-N 3.31Å
15G92Very high97.4Very high29 Ų2966.5 Ų66.530%0.29933%0.328SS..THydrogen-bonded Turntrans67.8-121.8-171.800000111.5F12 Y78F12-G15 WeakPolarHBondContact CB-O 3.35Å; G15-Y78 WeakPolarHBondContact CA-OH 3.34Å
16T95.6Very high97.4Very high52 Ų5263.9 Ų63.932%0.31932%0.317SS..THydrogen-bonded Turntrans-103.79.9177.255.70000112.9N14 R18 R75 Y78N14-T16 PolarHBondContact O-N 3.2Å; T16-R18 PolarHBondContact O-N 2.86Å; T16-R75 PolarHBondContact O-NH1 3Å; T16-Y78 HydrophobicContact CG2-CD1 3.29Å; T16-Y78 HydrophobicContact CG2-CD2 4.39Å; T16-Y78 HydrophobicContact CG2-CE1 3.69Å; T16-Y78 HydrophobicContact CG2-CG 3.71Å
17E94.9Very high97.4Very high146 Ų14662.1 Ų62.168%0.68231%0.307SS*.THydrogen-bonded Turntrans-59.1-48.5179.2-172.9-177.3170.300111.3N14N14-E17 HydrophobicContact CB-CB 4.31Å; N14-E17 PolarHBondContact ND2-OE2 3.17Å; N14-E17 WeakPolarHBondContact O-CB 3.49Å; N14-E17 PolarHBondContact O-N 3.31Å
18R97.1Very high97.3Very high155 Ų15560.5 Ų60.559%0.58530%0.303SS*.EExtended strand (participates in β ladder)trans-119.1119.1171.3-175.2178.4-178.6179.80.7110.2T13 T16 D38T13-R18 PolarHBondContact N-O 3.13Å; T13-R18 PolarHBondContact O-N 3.29Å; T16-R18 PolarHBondContact O-N 2.86Å; R18-D38 IonicContact NH2-OD2 3.85Å
19V98.2Very high97.3Very high9 Ų969.7 Ų69.76%0.05532%0.323CS..EExtended strand (participates in β ladder)trans-122.6135.2176-171.30000108.5Y11 F12 L70 C74 R75Y11-V19 WeakPolarHBondContact O-CA 3.39Å; F12-V19 HydrophobicContact CD1-CG1 3.96Å; F12-V19 HydrophobicContact CD1-CG2 3.91Å; F12-V19 HydrophobicContact CE1-CG1 3.74Å; F12-V19 HydrophobicContact CE1-CG2 4.23Å; V19-L70 HydrophobicContact CB-CD1 4.06Å; V19-L70 HydrophobicContact CG1-CD1 3.73Å; V19-C74 HydrophobicContact CG1-CB 3.69Å; V19-R75 HydrophobicContact CG2-CG 4.15Å
20R98.5Very high97.2Very high88 Ų8870.7 Ų70.733%0.33233%0.327SS..EExtended strand (participates in β ladder)trans-127.5125.9174.6179.1-179.5171.7-165.70.4109.9C10 Y11 V22 D36 S37 D38C10-R20 WeakPolarHBondContact CA-O 3.26Å; Y11-R20 PolarHBondContact N-O 3.01Å; Y11-R20 PolarHBondContact O-N 3.17Å; R20-V22 HydrophobicContact CG-CG2 4.12Å; R20-D36 IonicContact CZ-OD1 3.1Å; R20-D36 IonicContact CZ-OD2 2.67Å; R20-D36 IonicContact NE-OD1 3.68Å; R20-D36 PolarHBondContact NE-OD1 3.05Å; R20-D36 IonicContact NE-OD2 2.74Å; R20-D36 PolarHBondContact NE-OD2 2.84Å; R20-D36 IonicContact NH2-OD1 2.83Å; R20-D36 IonicContact NH2-OD2 3.88Å; R20-D36 PolarHBondContact NH2-OD2 3.31Å; R20-S37 WeakPolarHBondContact CA-OG 3.46Å; R20-D38 WeakPolarHBondContact CD-OD2 3.33Å; R20-D38 IonicContact NE-OD2 2.81Å
21L98.7Very high97.2Very high3 Ų370.2 Ų70.22%0.01632%0.321CS..EExtended strand (participates in β ladder)trans-96.6132.2173.2169.666.7000109.1M9 T23 F35 S37 T66 E69 L70M9-L21 CarbonylContact O-C 3.47Å; M9-L21 WeakPolarHBondContact O-CA 3.2Å; L21-T23 HydrophobicContact CD1-CG2 4.21Å; L21-T23 HydrophobicContact CG-CG2 4.43Å; L21-F35 HydrophobicContact CD2-CE1 4.49Å; L21-S37 PolarHBondContact N-OG 2.91Å; L21-S37 PolarHBondContact O-N 2.92Å; L21-S37 PolarHBondContact O-OG 2.76Å; L21-T66 WeakPolarHBondContact CD2-O 3.38Å; L21-E69 HydrophobicContact CD2-CB 3.48Å; L21-E69 VanDerWaalsContact CD2-CB 3.48Å; L21-L70 HydrophobicContact CB-CB 4.49Å; L21-L70 HydrophobicContact CB-CD1 3.81Å
22V98.8Very high97.3Very high2 Ų266.5 Ų66.51%0.01231%0.306CS..EExtended strand (participates in β ladder)trans-132.9113.7170.9-175.30000109.1M9 Y11 R20 R24 F35M9-V22 HydrophobicContact CB-CB 4.41Å; M9-V22 WeakPolarHBondContact CB-O 3.39Å; M9-V22 PolarHBondContact N-O 3.04Å; M9-V22 PolarHBondContact O-N 3.33Å; Y11-V22 HydrophobicContact CD2-CG2 4.22Å; Y11-V22 HydrophobicContact CE2-CB 4.1Å; Y11-V22 HydrophobicContact CE2-CG2 3.82Å; R20-V22 HydrophobicContact CG-CG2 4.12Å; V22-R24 HydrophobicContact CG1-CG 3.92Å; V22-F35 CarbonylContact C-O 3.56Å; V22-F35 VanDerWaalsContact CA-O 3.25Å; V22-F35 WeakPolarHBondContact CA-O 3.08Å
23T98.4Very high97.3Very high1 Ų163 Ų631%0.00629%0.291CS..EExtended strand (participates in β ladder)trans-92.5136.5169.175.20000109.3F6 K7 L21 R34 F35 T66F6-T23 HydrophobicContact CE2-CG2 4.36Å; F6-T23 HydrophobicContact CZ-CG2 4.19Å; K7-T23 CarbonylContact O-C 3.52Å; K7-T23 VanDerWaalsContact O-CA 3.28Å; K7-T23 WeakPolarHBondContact O-CA 3.49Å; L21-T23 HydrophobicContact CD1-CG2 4.21Å; L21-T23 HydrophobicContact CG-CG2 4.43Å; T23-R34 CarbonylContact O-C 3.58Å; T23-R34 WeakPolarHBondContact O-CA 3.38Å; T23-R34 WeakPolarHBondContact O-CB 3.04Å; T23-F35 PolarHBondContact N-O 2.87Å; T23-F35 PolarHBondContact O-N 3.26Å; T23-F35 VanDerWaalsContact OG1-CB 3.27Å; T23-F35 WeakPolarHBondContact OG1-CB 3.44Å; T23-F35 PolarHBondContact OG1-N 2.85Å; T23-T66 HydrophobicContact CG2-CG2 4.17Å
24R98.6Very high97.4Very high71 Ų7162 Ų6227%0.26828%0.277SS..EExtended strand (participates in β ladder)trans-128.5130.5-177.9-56.1-175.4176.8-14612110.5F6 K7 V22 I26 E31F6-R24 WeakPolarHBondContact CA-O 3.38Å; K7-R24 HydrophobicContact CB-CB 4.32Å; K7-R24 PolarHBondContact N-O 3.47Å; K7-R24 PolarHBondContact O-N 3.35Å; V22-R24 HydrophobicContact CG1-CG 3.92Å; R24-I26 HydrophobicContact CB-CD1 4.33Å; R24-I26 HydrophobicContact CB-CG1 4.37Å; R24-E31 HydrophobicContact CB-CG 4.2Å; R24-E31 WeakPolarHBondContact CG-OE1 3.48Å; R24-E31 IonicContact CZ-OE2 3.87Å; R24-E31 IonicContact NE-OE2 2.9Å; R24-E31 IonicContact NH1-OE2 3.78Å; R24-E31 PolarHBondContact NH1-OE2 3.39Å
25Y98.5Very high97.7Very high39 Ų3956 Ų5615%0.15325%0.245CC..EExtended strand (participates in β ladder)trans-109.3121.3174.7-61.2-100.3000108.5F4 F6 E31 Y32 A33 Y42 W56F4-Y25 HydrophobicContact CE1-CD1 4.38Å; F4-Y25 HydrophobicContact CZ-CD1 4.43Å; F6-Y25 AromaticContact CD2-CD1 3.99Å; F6-Y25 HydrophobicContact CD2-CD1 3.99Å; F6-Y25 AromaticContact CD2-CE1 3.63Å; F6-Y25 HydrophobicContact CD2-CE1 3.63Å; F6-Y25 HydrophobicContact CD2-CE2 4.17Å; F6-Y25 HydrophobicContact CD2-CG 4.43Å; F6-Y25 AromaticContact CD2-CZ 3.74Å; F6-Y25 AromaticContact CE2-CE1 4Å; F6-Y25 HydrophobicContact CE2-CE1 4Å; F6-Y25 AromaticContact CE2-CE2 3.99Å; F6-Y25 HydrophobicContact CE2-CE2 3.99Å; F6-Y25 AromaticContact CE2-CZ 3.61Å; Y25-E31 CarbonylContact O-C 3.56Å; Y25-E31 WeakPolarHBondContact O-CA 3.46Å; Y25-Y32 VanDerWaalsContact O-CD1 3.32Å; Y25-Y32 WeakPolarHBondContact O-CD1 3.32Å; Y25-Y32 PolarHBondContact O-N 2.79Å; Y25-A33 PolarHBondContact N-O 2.93Å; Y25-Y42 HydrophobicContact CE2-CD1 4.45Å; Y25-Y42 AromaticContact CE2-CE1 3.89Å; Y25-Y42 HydrophobicContact CE2-CE1 3.89Å; Y25-W56 AromaticContact CD1-CH2 3.66Å; Y25-W56 HydrophobicContact CD1-CH2 3.66Å; Y25-W56 HydrophobicContact CD1-CZ2 4.33Å; Y25-W56 HydrophobicContact CD1-CZ3 4.43Å; Y25-W56 AromaticContact CD2-CH2 3.85Å; Y25-W56 HydrophobicContact CD2-CH2 3.85Å; Y25-W56 AromaticContact CD2-CZ3 3.79Å; Y25-W56 HydrophobicContact CD2-CZ3 3.79Å; Y25-W56 AromaticContact CE1-CH2 3.68Å; Y25-W56 HydrophobicContact CE1-CH2 3.68Å; Y25-W56 HydrophobicContact CE1-CZ2 4.07Å; Y25-W56 HydrophobicContact CE1-CZ3 4.38Å; Y25-W56 AromaticContact CE2-CH2 3.91Å; Y25-W56 HydrophobicContact CE2-CH2 3.91Å; Y25-W56 AromaticContact CE2-CZ3 3.77Å; Y25-W56 HydrophobicContact CE2-CZ3 3.77Å; Y25-W56 AromaticContact CG-CH2 3.73Å; Y25-W56 HydrophobicContact CG-CH2 3.73Å; Y25-W56 HydrophobicContact CG-CZ3 4.15Å; Y25-W56 AromaticContact CZ-CH2 3.8Å
26I98.7Very high98Very high14 Ų1455.3 Ų55.37%0.07224%0.235CC..EExtended strand (participates in β ladder)trans-129.8123.1-167.7-55.7161.8000109Q5 K7 R24 E30 E31Q5-I26 HydrophobicContact CB-CB 4.18Å; Q5-I26 PolarHBondContact N-O 3.23Å; Q5-I26 PolarHBondContact O-N 3.16Å; K7-I26 HydrophobicContact CD-CD1 3.96Å; K7-I26 HydrophobicContact CG-CD1 4.22Å; R24-I26 HydrophobicContact CB-CD1 4.33Å; R24-I26 HydrophobicContact CB-CG1 4.37Å; I26-E30 CarbonylContact C-O 3.59Å; I26-E30 WeakPolarHBondContact CA-O 3.34Å; I26-E31 HydrophobicContact CG1-CB 3.99Å; I26-E31 HydrophobicContact CG1-CG 4.07Å
27Y98Very high98.1Very high71 Ų7154.2 Ų54.228%0.27823%0.229SC..EExtended strand (participates in β ladder)trans-104.1121.8170.8-178.2-112000109.2F2 F4 R29 E30F2-Y27 HydrophobicContact CB-CE2 4.21Å; F2-Y27 HydrophobicContact CD1-CE2 4.45Å; F2-Y27 AromaticContact CD1-CZ 3.76Å; F2-Y27 WeakPolarHBondContact CD1-OH 3.43Å; F2-Y27 WeakPolarHBondContact CE1-OH 3.34Å; F2-Y27 WeakPolarHBondContact CG-OH 3.47Å; F4-Y27 HydrophobicContact CD2-CD2 4.12Å; Y27-R29 PolarHBondContact O-N 2.97Å; Y27-E30 PolarHBondContact N-O 2.89Å; Y27-E30 PolarHBondContact O-N 2.94Å
28N96.8Very high98.3Very high57 Ų5751.6 Ų51.631%0.30522%0.22SC..THydrogen-bonded Turntrans53.3-95.7-165.9-59-43.5000111.3F2 V3 Q5F2-N28 WeakPolarHBondContact CA-OD1 3.46Å; V3-N28 PolarHBondContact N-OD1 3.48Å; V3-N28 WeakPolarHBondContact O-CA 3.28Å; V3-N28 PolarHBondContact O-N 2.82Å; Q5-N28 PolarHBondContact NE2-O 3.11Å
29R96.8Very high98.3Very high240 Ų24047.9 Ų47.991%0.90621%0.214SC*.THydrogen-bonded Turntrans-125.43.3176.1-60.9-177.568.3-179.71.3112.7Y27Y27-R29 PolarHBondContact O-N 2.97Å
30E98.1Very high98.3Very high91 Ų9148.1 Ų48.143%0.42522%0.218SC..EExtended strand (participates in β ladder)trans-96111.8179.6-172.1178.2162.900109.3I26 Y27 Y32 T46I26-E30 CarbonylContact C-O 3.59Å; I26-E30 WeakPolarHBondContact CA-O 3.34Å; Y27-E30 PolarHBondContact N-O 2.89Å; Y27-E30 PolarHBondContact O-N 2.94Å; E30-Y32 PolarHBondContact O-N 3.45Å; E30-T46 HydrophobicContact CG-CG2 3.92Å; E30-T46 WeakPolarHBondContact OE1-CB 3.47Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.09Å; E30-T46 PolarHBondContact OE1-OG1 2.98Å
31E98.6Very high98.3Very high28 Ų2845.9 Ų45.913%0.13121%0.214CC..EExtended strand (participates in β ladder)trans-73113.2169-172.9-176160.200108.4R24 Y25 I26 R34 V45R24-E31 HydrophobicContact CB-CG 4.2Å; R24-E31 WeakPolarHBondContact CG-OE1 3.48Å; R24-E31 IonicContact CZ-OE2 3.87Å; R24-E31 IonicContact NE-OE2 2.9Å; R24-E31 IonicContact NH1-OE2 3.78Å; R24-E31 PolarHBondContact NH1-OE2 3.39Å; Y25-E31 CarbonylContact O-C 3.56Å; Y25-E31 WeakPolarHBondContact O-CA 3.46Å; I26-E31 HydrophobicContact CG1-CB 3.99Å; I26-E31 HydrophobicContact CG1-CG 4.07Å; E31-R34 WeakPolarHBondContact OE1-CB 3.32Å; E31-R34 IonicContact OE1-CZ 3.86Å; E31-R34 IonicContact OE1-NE 2.85Å; E31-R34 PolarHBondContact OE1-NE 3.27Å; E31-R34 IonicContact OE1-NH2 2.7Å; E31-R34 PolarHBondContact OE1-NH2 3.12Å; E31-R34 IonicContact OE2-CZ 3.24Å; E31-R34 IonicContact OE2-NH2 3.64Å; E31-R34 PolarHBondContact OE2-NH2 3.03Å; E31-V45 HydrophobicContact CG-CG2 4.3Å; E31-V45 VanDerWaalsContact O-CB 3.3Å; E31-V45 WeakPolarHBondContact O-CB 3.32Å; E31-V45 WeakPolarHBondContact O-CG1 3.42Å
32Y98.6Very high98.3Very high13 Ų1346.1 Ų46.15%0.05122%0.215CC..EExtended strand (participates in β ladder)trans-101.8-28.4-170.874.1-99.3000112.2F4 Y25 E30 V45 T46 G49 D52F4-Y32 AromaticContact CE2-CE1 3.56Å; F4-Y32 HydrophobicContact CE2-CE1 3.56Å; F4-Y32 AromaticContact CZ-CE1 3.59Å; F4-Y32 HydrophobicContact CZ-CE1 3.59Å; F4-Y32 AromaticContact CZ-CZ 3.87Å; F4-Y32 VanDerWaalsContact CZ-OH 3.28Å; F4-Y32 WeakPolarHBondContact CZ-OH 3Å; Y25-Y32 VanDerWaalsContact O-CD1 3.32Å; Y25-Y32 WeakPolarHBondContact O-CD1 3.32Å; Y25-Y32 PolarHBondContact O-N 2.79Å; E30-Y32 PolarHBondContact O-N 3.45Å; Y32-V45 PolarHBondContact O-N 2.88Å; Y32-T46 PolarHBondContact O-N 2.02Å; Y32-G49 VanDerWaalsContact CD2-CA 3.49Å; Y32-G49 WeakPolarHBondContact O-CA 3.45Å; Y32-D52 HydrophobicContact CE2-CB 4.23Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.23Å; Y32-D52 PolarHBondContact OH-OD2 2.7Å
33A98.6Very high98.3Very high0 Ų053.6 Ų53.60%024%0.243CC..EExtended strand (participates in β ladder)trans-146.6152.7176.400000111.5Y25 R43 W56Y25-A33 PolarHBondContact N-O 2.93Å; A33-R43 WeakPolarHBondContact CA-O 3.37Å; A33-W56 HydrophobicContact CB-CZ3 3.87Å
34R98.7Very high98.3Very high67 Ų6755.3 Ų55.325%0.25326%0.257SS..EExtended strand (participates in β ladder)trans-147.4154175.966.4172.459.6165.82.4113T23 E31 Y42 R43 V45T23-R34 CarbonylContact O-C 3.58Å; T23-R34 WeakPolarHBondContact O-CA 3.38Å; T23-R34 WeakPolarHBondContact O-CB 3.04Å; E31-R34 WeakPolarHBondContact OE1-CB 3.32Å; E31-R34 IonicContact OE1-CZ 3.86Å; E31-R34 IonicContact OE1-NE 2.85Å; E31-R34 PolarHBondContact OE1-NE 3.27Å; E31-R34 IonicContact OE1-NH2 2.7Å; E31-R34 PolarHBondContact OE1-NH2 3.12Å; E31-R34 IonicContact OE2-CZ 3.24Å; E31-R34 IonicContact OE2-NH2 3.64Å; E31-R34 PolarHBondContact OE2-NH2 3.03Å; R34-Y42 CarbonylContact O-C 3.53Å; R34-Y42 VanDerWaalsContact O-CA 3.31Å; R34-Y42 WeakPolarHBondContact O-CA 3.36Å; R34-R43 PolarHBondContact N-O 2.87Å; R34-R43 PolarHBondContact O-N 2.87Å; R34-V45 HydrophobicContact CB-CG2 4.26Å; R34-V45 HydrophobicContact CG-CG2 3.75Å
35F98.8Very high98.3Very high1 Ų154.9 Ų54.90%0.00426%0.263CS..EExtended strand (participates in β ladder)trans-104.9141.9156.3178.7-88000108.8L21 V22 T23 Y42 L63 T66 R67L21-F35 HydrophobicContact CD2-CE1 4.49Å; V22-F35 CarbonylContact C-O 3.56Å; V22-F35 VanDerWaalsContact CA-O 3.25Å; V22-F35 WeakPolarHBondContact CA-O 3.08Å; T23-F35 PolarHBondContact N-O 2.87Å; T23-F35 PolarHBondContact O-N 3.26Å; T23-F35 VanDerWaalsContact OG1-CB 3.27Å; T23-F35 WeakPolarHBondContact OG1-CB 3.44Å; T23-F35 PolarHBondContact OG1-N 2.85Å; F35-Y42 HydrophobicContact CB-CD1 3.77Å; F35-Y42 HydrophobicContact CB-CE1 3.73Å; F35-Y42 HydrophobicContact CB-CG 4.27Å; F35-Y42 HydrophobicContact CD2-CD2 4.12Å; F35-Y42 HydrophobicContact CD2-CE2 4.15Å; F35-Y42 HydrophobicContact CD2-CG 4.4Å; F35-L63 HydrophobicContact CD2-CD1 4.25Å; F35-L63 HydrophobicContact CE2-CD1 3.8Å; F35-T66 HydrophobicContact CB-CG2 4.01Å; F35-T66 HydrophobicContact CD1-CG2 3.56Å; F35-T66 HydrophobicContact CD2-CG2 3.92Å; F35-T66 HydrophobicContact CE1-CG2 3.92Å; F35-T66 HydrophobicContact CE2-CG2 4.25Å; F35-T66 HydrophobicContact CG-CG2 3.56Å; F35-T66 HydrophobicContact CZ-CG2 4.25Å; F35-R67 HydrophobicContact CE2-CG 4.12Å; F35-R67 HydrophobicContact CZ-CG 3.68Å
36D98.8Very high98.3Very high14 Ų1454.3 Ų54.38%0.07526%0.263CS..EExtended strand (participates in β ladder)trans-132.2123.6175.1-164.2-37.5000108.4R20 D38 V39 G40R20-D36 IonicContact CZ-OD1 3.1Å; R20-D36 IonicContact CZ-OD2 2.67Å; R20-D36 IonicContact NE-OD1 3.68Å; R20-D36 PolarHBondContact NE-OD1 3.05Å; R20-D36 IonicContact NE-OD2 2.74Å; R20-D36 PolarHBondContact NE-OD2 2.84Å; R20-D36 IonicContact NH2-OD1 2.83Å; R20-D36 IonicContact NH2-OD2 3.88Å; R20-D36 PolarHBondContact NH2-OD2 3.31Å; D36-D38 PolarHBondContact O-N 2.86Å; D36-D38 PolarHBondContact OD1-N 2.87Å; D36-V39 HydrophobicContact CB-CB 4.22Å; D36-V39 HydrophobicContact CB-CG2 3.99Å; D36-V39 CarbonylContact O-C 3.56Å; D36-V39 WeakPolarHBondContact O-CA 3.46Å; D36-V39 PolarHBondContact O-N 3.14Å; D36-G40 PolarHBondContact O-N 2.85Å
37S98.5Very high98.3Very high29 Ų2958.3 Ų58.320%0.20329%0.29CS..THydrogen-bonded Turntrans-61.5-29.1-176.460.30000113R20 L21 V39R20-S37 WeakPolarHBondContact CA-OG 3.46Å; L21-S37 PolarHBondContact N-OG 2.91Å; L21-S37 PolarHBondContact O-N 2.92Å; L21-S37 PolarHBondContact O-OG 2.76Å; S37-V39 PolarHBondContact O-N 2.83Å
38D98.2Very high98.2Very high91 Ų9159.9 Ų59.949%0.48730%0.3SS..THydrogen-bonded Turntrans-70.5-20.1176.7-70.32.4000111.6R18 R20 D36R18-D38 IonicContact NH2-OD2 3.85Å; R20-D38 WeakPolarHBondContact CD-OD2 3.33Å; R20-D38 IonicContact NE-OD2 2.81Å; D36-D38 PolarHBondContact O-N 2.86Å; D36-D38 PolarHBondContact OD1-N 2.87Å
39V98.3Very high98.2Very high77 Ų7757.1 Ų57.147%0.46729%0.285SS..THydrogen-bonded Turntrans-100.2-33.8176.7-176.60000111.4D36 S37 V41 R43D36-V39 HydrophobicContact CB-CB 4.22Å; D36-V39 HydrophobicContact CB-CG2 3.99Å; D36-V39 CarbonylContact O-C 3.56Å; D36-V39 WeakPolarHBondContact O-CA 3.46Å; D36-V39 PolarHBondContact O-N 3.14Å; S37-V39 PolarHBondContact O-N 2.83Å; V39-V41 VanDerWaalsContact C-N 3.33Å; V39-V41 HydrophobicContact CG1-CG2 3.89Å; V39-V41 PolarHBondContact O-N 2.94Å; V39-R43 HydrophobicContact CG1-CG 4.41Å
40G98Very high98.3Very high14 Ų1453 Ų5314%0.14427%0.27CS..THydrogen-bonded Turntrans76.210.2175.100000115.5D36 R67D36-G40 PolarHBondContact O-N 2.85Å; G40-R67 VanDerWaalsContact O-CZ 3.25Å; G40-R67 PolarHBondContact O-NE 2.98Å; G40-R67 PolarHBondContact O-NH2 3.26Å
41V98.5Very high98.3Very high41 Ų4152.7 Ų52.725%0.24828%0.275CS..EExtended strand (participates in β ladder)trans-145.1160.9176.4-660000111.7V39 N57 L63V39-V41 VanDerWaalsContact C-N 3.33Å; V39-V41 HydrophobicContact CG1-CG2 3.89Å; V39-V41 PolarHBondContact O-N 2.94Å; V41-N57 WeakPolarHBondContact CB-OD1 3.49Å; V41-L63 HydrophobicContact CB-CD1 4.47Å; V41-L63 HydrophobicContact CG1-CD1 4.31Å; V41-L63 HydrophobicContact CG1-CD2 4.21Å
42Y98.7Very high98.3Very high7 Ų754 Ų543%0.02728%0.283CS..EExtended strand (participates in β ladder)trans-70.8139.4171.1-68.9-91.1000110.8Y25 R34 F35 W56 N57 V62 L63 T66Y25-Y42 HydrophobicContact CE2-CD1 4.45Å; Y25-Y42 AromaticContact CE2-CE1 3.89Å; Y25-Y42 HydrophobicContact CE2-CE1 3.89Å; R34-Y42 CarbonylContact O-C 3.53Å; R34-Y42 VanDerWaalsContact O-CA 3.31Å; R34-Y42 WeakPolarHBondContact O-CA 3.36Å; F35-Y42 HydrophobicContact CB-CD1 3.77Å; F35-Y42 HydrophobicContact CB-CE1 3.73Å; F35-Y42 HydrophobicContact CB-CG 4.27Å; F35-Y42 HydrophobicContact CD2-CD2 4.12Å; F35-Y42 HydrophobicContact CD2-CE2 4.15Å; F35-Y42 HydrophobicContact CD2-CG 4.4Å; Y42-W56 HydrophobicContact CD1-CD2 4.3Å; Y42-W56 AromaticContact CD1-CE3 3.37Å; Y42-W56 HydrophobicContact CD1-CE3 3.37Å; Y42-W56 AromaticContact CD1-CZ3 3.91Å; Y42-W56 HydrophobicContact CD1-CZ3 3.91Å; Y42-W56 HydrophobicContact CD2-CB 3.71Å; Y42-W56 HydrophobicContact CE1-CD2 4.32Å; Y42-W56 AromaticContact CE1-CE3 3.68Å; Y42-W56 HydrophobicContact CE1-CE3 3.68Å; Y42-W56 HydrophobicContact CE1-CZ3 4.15Å; Y42-W56 HydrophobicContact CE2-CB 3.91Å; Y42-W56 HydrophobicContact CG-CB 4.04Å; Y42-W56 AromaticContact CG-CE3 3.83Å; Y42-W56 HydrophobicContact CG-CE3 3.83Å; Y42-N57 PolarHBondContact N-OD1 2.98Å; Y42-N57 PolarHBondContact O-ND2 2.92Å; Y42-V62 HydrophobicContact CE2-CG1 4.21Å; Y42-L63 HydrophobicContact CD2-CD1 4.21Å; Y42-L63 HydrophobicContact CE2-CD1 4.4Å; Y42-T66 PolarHBondContact OH-OG1 2.81Å
43R98.6Very high98.3Very high159 Ų15953.7 Ų53.760%0.628%0.284SS*.EExtended strand (participates in β ladder)trans-129.3134175.9-71.3-77.2-172.6158.10109.3A33 R34 V39 V45A33-R43 WeakPolarHBondContact CA-O 3.37Å; R34-R43 PolarHBondContact N-O 2.87Å; R34-R43 PolarHBondContact O-N 2.87Å; V39-R43 HydrophobicContact CG1-CG 4.41Å; R43-V45 PolarHBondContact O-N 2.83Å
44A98.4Very high98.3Very high37 Ų3760.1 Ų60.131%0.30631%0.314SS..EExtended strand (participates in β ladder)trans-65.9126.2163.800000108.9G49 R50 A53A44-G49 VanDerWaalsContact CB-C 3.47Å; A44-R50 HydrophobicContact CB-CB 4.39Å; A44-R50 HydrophobicContact CB-CG 3.8Å; A44-A53 HydrophobicContact CB-CB 4.3Å
45V98.4Very high98.3Very high63 Ų6363.4 Ų63.438%0.38233%0.327SS..SBendtrans-86.7-34.9172.7179.50000109.5E31 Y32 R34 R43E31-V45 HydrophobicContact CG-CG2 4.3Å; E31-V45 VanDerWaalsContact O-CB 3.3Å; E31-V45 WeakPolarHBondContact O-CB 3.32Å; E31-V45 WeakPolarHBondContact O-CG1 3.42Å; Y32-V45 PolarHBondContact O-N 2.88Å; R34-V45 HydrophobicContact CB-CG2 4.26Å; R34-V45 HydrophobicContact CG-CG2 3.75Å; R43-V45 PolarHBondContact O-N 2.83Å
46T98.2Very high98.3Very high27 Ų2765.3 Ų65.317%0.16633%0.334CS..SBendtrans-127.6164.5174.275.80000110.5E30 Y32 Q48 G49E30-T46 HydrophobicContact CG-CG2 3.92Å; E30-T46 WeakPolarHBondContact OE1-CB 3.47Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.09Å; E30-T46 PolarHBondContact OE1-OG1 2.98Å; Y32-T46 PolarHBondContact O-N 2.02Å; T46-Q48 PolarHBondContact O-N 3.25Å; T46-Q48 VanDerWaalsContact O-N 3.14Å; T46-G49 PolarHBondContact O-N 3.02Å
47P97.9Very high98.3Very high97 Ų9767.1 Ų67.163%0.6334%0.344SS*.G310 helixtrans-55.8-32.2-177.4-27.336.3000114.1G49 R50P47-G49 PolarHBondContact O-N 2.87Å; P47-R50 PolarHBondContact O-N 3.12Å
48Q96.1Very high98.3Very high104 Ų10469.4 Ų69.449%0.48636%0.36SS..G310 helixtrans-59.6-30.6178-174.8178.6800112.7T46 P51T46-Q48 PolarHBondContact O-N 3.25Å; T46-Q48 VanDerWaalsContact O-N 3.14Å; Q48-P51 VanDerWaalsContact O-CD 3.3Å; Q48-P51 WeakPolarHBondContact O-CD 3.42Å
49G98.3Very high98.3Very high0 Ų068.7 Ų68.70%035%0.353CS..G310 helixtrans-84.8-2.1-178.100000116.3Y32 A44 T46 P47 D52 A53Y32-G49 VanDerWaalsContact CD2-CA 3.49Å; Y32-G49 WeakPolarHBondContact O-CA 3.45Å; A44-G49 VanDerWaalsContact CB-C 3.47Å; T46-G49 PolarHBondContact O-N 3.02Å; P47-G49 PolarHBondContact O-N 2.87Å; G49-D52 PolarHBondContact O-N 2.96Å; G49-A53 WeakPolarHBondContact O-CB 3.28Å; G49-A53 PolarHBondContact O-N 2.99Å
50R98.5Very high98.2Very high153 Ų15371.8 Ų71.858%0.57736%0.361SS*.Hα-helixtrans-59.8-48.3179.6-67.1-176.5-171.1-1683.9112.9A44 P47 D52 A53 E54A44-R50 HydrophobicContact CB-CB 4.39Å; A44-R50 HydrophobicContact CB-CG 3.8Å; P47-R50 PolarHBondContact O-N 3.12Å; R50-D52 VanDerWaalsContact C-N 3.31Å; R50-D52 PolarHBondContact O-N 3.42Å; R50-A53 PolarHBondContact O-N 3.02Å; R50-E54 WeakPolarHBondContact O-CB 3.36Å; R50-E54 WeakPolarHBondContact O-CG 3.49Å; R50-E54 PolarHBondContact O-N 2.84Å
51P98.4Very high98.2Very high84 Ų8479.3 Ų79.355%0.54539%0.392SS..Hα-helixtrans-58.5-44.3-179.7-22.634.8000111.9Q48 Y55Q48-P51 VanDerWaalsContact O-CD 3.3Å; Q48-P51 WeakPolarHBondContact O-CD 3.42Å; P51-Y55 VanDerWaalsContact O-CB 3.22Å; P51-Y55 WeakPolarHBondContact O-CB 3.44Å; P51-Y55 PolarHBondContact O-N 2.99Å
52D98.2Very high98.2Very high56 Ų5680.1 Ų80.130%0.29940%0.397SS..Hα-helixtrans-66.3-46.9179.8-73.5-10.6000111.9Y32 G49 R50 E54 Y55 W56Y32-D52 HydrophobicContact CE2-CB 4.23Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.23Å; Y32-D52 PolarHBondContact OH-OD2 2.7Å; G49-D52 PolarHBondContact O-N 2.96Å; R50-D52 VanDerWaalsContact C-N 3.31Å; R50-D52 PolarHBondContact O-N 3.42Å; D52-E54 PolarHBondContact O-N 2.81Å; D52-Y55 PolarHBondContact O-N 3.43Å; D52-W56 HydrophobicContact CB-CD2 4.29Å; D52-W56 HydrophobicContact CB-CE3 4.15Å; D52-W56 HydrophobicContact CB-CH2 3.75Å; D52-W56 HydrophobicContact CB-CZ2 3.86Å; D52-W56 HydrophobicContact CB-CZ3 3.9Å; D52-W56 WeakPolarHBondContact O-CB 3.39Å; D52-W56 VanDerWaalsContact O-CD2 3.23Å; D52-W56 PolarHBondContact O-N 3.24Å
53A98.4Very high98.1Very high7 Ų780.6 Ų80.66%0.05840%0.4CS..Hα-helixtrans-63.4-41.6179.500000112.1A44 G49 R50 N57A44-A53 HydrophobicContact CB-CB 4.3Å; G49-A53 WeakPolarHBondContact O-CB 3.28Å; G49-A53 PolarHBondContact O-N 2.99Å; R50-A53 PolarHBondContact O-N 3.02Å; A53-N57 VanDerWaalsContact O-CB 3.25Å; A53-N57 WeakPolarHBondContact O-CB 3.34Å; A53-N57 PolarHBondContact O-N 2.83Å; A53-N57 PolarHBondContact O-ND2 2.74Å
54E98.4Very high98.1Very high135 Ų13577.5 Ų77.563%0.63139%0.392SS*.Hα-helixtrans-64.6-45.9175.5-72.9170.9-168.100111.2R50 D52 N57 S58R50-E54 WeakPolarHBondContact O-CB 3.36Å; R50-E54 WeakPolarHBondContact O-CG 3.49Å; R50-E54 PolarHBondContact O-N 2.84Å; D52-E54 PolarHBondContact O-N 2.81Å; E54-N57 PolarHBondContact O-N 2.91Å; E54-S58 PolarHBondContact O-N 3.3Å
55Y98.5Very high98.1Very high135 Ų13577.5 Ų77.553%0.52940%0.396SS..Hα-helixtrans-61.8-52.6178.3178.4-111.4000111.5P51 D52 N57 S58 Q59P51-Y55 VanDerWaalsContact O-CB 3.22Å; P51-Y55 WeakPolarHBondContact O-CB 3.44Å; P51-Y55 PolarHBondContact O-N 2.99Å; D52-Y55 PolarHBondContact O-N 3.43Å; Y55-N57 VanDerWaalsContact C-N 3.33Å; Y55-N57 PolarHBondContact O-N 3.01Å; Y55-S58 WeakPolarHBondContact O-CB 3.3Å; Y55-S58 PolarHBondContact O-N 3.22Å; Y55-S58 PolarHBondContact O-OG 2.97Å; Y55-Q59 HydrophobicContact CE1-CG 4.48Å; Y55-Q59 HydrophobicContact CE2-CG 4.34Å; Y55-Q59 WeakPolarHBondContact O-CG 3.48Å; Y55-Q59 PolarHBondContact O-N 2.93Å
56W98.5Very high98.1Very high42 Ų4274.9 Ų74.916%0.15938%0.38CS..Hα-helixtrans-62.7-37.9-179.6-61.2-31.9000112.8Y25 A33 Y42 D52 S58 Q59 V62Y25-W56 AromaticContact CD1-CH2 3.66Å; Y25-W56 HydrophobicContact CD1-CH2 3.66Å; Y25-W56 HydrophobicContact CD1-CZ2 4.33Å; Y25-W56 HydrophobicContact CD1-CZ3 4.43Å; Y25-W56 AromaticContact CD2-CH2 3.85Å; Y25-W56 HydrophobicContact CD2-CH2 3.85Å; Y25-W56 AromaticContact CD2-CZ3 3.79Å; Y25-W56 HydrophobicContact CD2-CZ3 3.79Å; Y25-W56 AromaticContact CE1-CH2 3.68Å; Y25-W56 HydrophobicContact CE1-CH2 3.68Å; Y25-W56 HydrophobicContact CE1-CZ2 4.07Å; Y25-W56 HydrophobicContact CE1-CZ3 4.38Å; Y25-W56 AromaticContact CE2-CH2 3.91Å; Y25-W56 HydrophobicContact CE2-CH2 3.91Å; Y25-W56 AromaticContact CE2-CZ3 3.77Å; Y25-W56 HydrophobicContact CE2-CZ3 3.77Å; Y25-W56 AromaticContact CG-CH2 3.73Å; Y25-W56 HydrophobicContact CG-CH2 3.73Å; Y25-W56 HydrophobicContact CG-CZ3 4.15Å; Y25-W56 AromaticContact CZ-CH2 3.8Å; A33-W56 HydrophobicContact CB-CZ3 3.87Å; Y42-W56 HydrophobicContact CD1-CD2 4.3Å; Y42-W56 AromaticContact CD1-CE3 3.37Å; Y42-W56 HydrophobicContact CD1-CE3 3.37Å; Y42-W56 AromaticContact CD1-CZ3 3.91Å; Y42-W56 HydrophobicContact CD1-CZ3 3.91Å; Y42-W56 HydrophobicContact CD2-CB 3.71Å; Y42-W56 HydrophobicContact CE1-CD2 4.32Å; Y42-W56 AromaticContact CE1-CE3 3.68Å; Y42-W56 HydrophobicContact CE1-CE3 3.68Å; Y42-W56 HydrophobicContact CE1-CZ3 4.15Å; Y42-W56 HydrophobicContact CE2-CB 3.91Å; Y42-W56 HydrophobicContact CG-CB 4.04Å; Y42-W56 AromaticContact CG-CE3 3.83Å; Y42-W56 HydrophobicContact CG-CE3 3.83Å; D52-W56 HydrophobicContact CB-CD2 4.29Å; D52-W56 HydrophobicContact CB-CE3 4.15Å; D52-W56 HydrophobicContact CB-CH2 3.75Å; D52-W56 HydrophobicContact CB-CZ2 3.86Å; D52-W56 HydrophobicContact CB-CZ3 3.9Å; D52-W56 WeakPolarHBondContact O-CB 3.39Å; D52-W56 VanDerWaalsContact O-CD2 3.23Å; D52-W56 PolarHBondContact O-N 3.24Å; W56-S58 VanDerWaalsContact C-N 3.26Å; W56-S58 PolarHBondContact O-N 3.21Å; W56-Q59 PolarHBondContact O-N 3.5Å; W56-V62 HydrophobicContact CB-CG1 4.43Å
57N98.7Very high98.1Very high51 Ų5178.9 Ų78.927%0.27339%0.392SS..Hα-helixtrans-68.9-23.3175.7-73-33.9000113.3V41 Y42 A53 E54 Y55 Q59V41-N57 WeakPolarHBondContact CB-OD1 3.49Å; Y42-N57 PolarHBondContact N-OD1 2.98Å; Y42-N57 PolarHBondContact O-ND2 2.92Å; A53-N57 VanDerWaalsContact O-CB 3.25Å; A53-N57 WeakPolarHBondContact O-CB 3.34Å; A53-N57 PolarHBondContact O-N 2.83Å; A53-N57 PolarHBondContact O-ND2 2.74Å; E54-N57 PolarHBondContact O-N 2.91Å; Y55-N57 VanDerWaalsContact C-N 3.33Å; Y55-N57 PolarHBondContact O-N 3.01Å; N57-Q59 VanDerWaalsContact C-N 3.32Å
58S98.3Very high98.1Very high77 Ų7776.3 Ų76.354%0.53838%0.379SS..Hα-helixtrans-75.2-21.4173.779.20000113.2E54 Y55 W56 K60E54-S58 PolarHBondContact O-N 3.3Å; Y55-S58 WeakPolarHBondContact O-CB 3.3Å; Y55-S58 PolarHBondContact O-N 3.22Å; Y55-S58 PolarHBondContact O-OG 2.97Å; W56-S58 VanDerWaalsContact C-N 3.26Å; W56-S58 PolarHBondContact O-N 3.21Å; S58-K60 PolarHBondContact O-N 2.89Å
59Q98.4Very high98.2Very high76 Ų7674.2 Ų74.236%0.35537%0.369SS..  trans-92.296.6-179.5-57.2-57.9-59.800109.9Y55 W56 N57 E61 V62 L63Y55-Q59 HydrophobicContact CE1-CG 4.48Å; Y55-Q59 HydrophobicContact CE2-CG 4.34Å; Y55-Q59 WeakPolarHBondContact O-CG 3.48Å; Y55-Q59 PolarHBondContact O-N 2.93Å; W56-Q59 PolarHBondContact O-N 3.5Å; N57-Q59 VanDerWaalsContact C-N 3.32Å; Q59-E61 VanDerWaalsContact C-N 3.3Å; Q59-E61 PolarHBondContact O-N 2.97Å; Q59-V62 HydrophobicContact CB-CB 3.91Å; Q59-V62 HydrophobicContact CB-CG2 3.66Å; Q59-V62 HydrophobicContact CG-CG2 4.42Å; Q59-V62 PolarHBondContact O-N 2.83Å; Q59-V62 VanDerWaalsContact O-N 3.12Å; Q59-L63 PolarHBondContact O-N 2.86Å; Q59-L63 VanDerWaalsContact O-N 3.1Å
60K97.1Very high98.2Very high143 Ų14375.8 Ų75.862%0.62238%0.377SS*.Hα-helixtrans-53.7-44.5-176-174.5178.6173.7-175.10113.1S58 V62 L63 E64S58-K60 PolarHBondContact O-N 2.89Å; K60-V62 VanDerWaalsContact C-N 3.35Å; K60-V62 PolarHBondContact O-N 3.02Å; K60-L63 PolarHBondContact O-N 3.13Å; K60-E64 WeakPolarHBondContact CE-OE1 3.17Å; K60-E64 WeakPolarHBondContact CE-OE2 3.48Å; K60-E64 HydrophobicContact CG-CG 4.31Å; K60-E64 IonicContact NZ-OE1 3.73Å; K60-E64 WeakPolarHBondContact O-CB 3.37Å; K60-E64 WeakPolarHBondContact O-CG 3.17Å; K60-E64 PolarHBondContact O-N 2.83Å
61E97.7Very high98.2Very high172 Ų17272.6 Ų72.680%0.80437%0.372SS*.Hα-helixtrans-63.4-39.4-179.4-64.4-179.9-179.100112.4Q59 G65Q59-E61 VanDerWaalsContact C-N 3.3Å; Q59-E61 PolarHBondContact O-N 2.97Å; E61-G65 PolarHBondContact O-N 3.26Å
62V97.4Very high98.2Very high58 Ų5872.8 Ų72.835%0.35237%0.372SS..Hα-helixtrans-63.8-49.9176.6175.80000109.8Y42 W56 Q59 K60 E64 G65 T66Y42-V62 HydrophobicContact CE2-CG1 4.21Å; W56-V62 HydrophobicContact CB-CG1 4.43Å; Q59-V62 HydrophobicContact CB-CB 3.91Å; Q59-V62 HydrophobicContact CB-CG2 3.66Å; Q59-V62 HydrophobicContact CG-CG2 4.42Å; Q59-V62 PolarHBondContact O-N 2.83Å; Q59-V62 VanDerWaalsContact O-N 3.12Å; K60-V62 VanDerWaalsContact C-N 3.35Å; K60-V62 PolarHBondContact O-N 3.02Å; V62-E64 PolarHBondContact O-N 3.21Å; V62-G65 PolarHBondContact O-N 3.07Å; V62-T66 PolarHBondContact O-N 2.94Å; V62-T66 PolarHBondContact O-OG1 2.63Å
63L98.1Very high98.2Very high17 Ų1772.8 Ų72.89%0.08937%0.373CS..Hα-helixtrans-65.1-41.3-177.2-177.760.5000112.6F35 V41 Y42 Q59 K60 R67F35-L63 HydrophobicContact CD2-CD1 4.25Å; F35-L63 HydrophobicContact CE2-CD1 3.8Å; V41-L63 HydrophobicContact CB-CD1 4.47Å; V41-L63 HydrophobicContact CG1-CD1 4.31Å; V41-L63 HydrophobicContact CG1-CD2 4.21Å; Y42-L63 HydrophobicContact CD2-CD1 4.21Å; Y42-L63 HydrophobicContact CE2-CD1 4.4Å; Q59-L63 PolarHBondContact O-N 2.86Å; Q59-L63 VanDerWaalsContact O-N 3.1Å; K60-L63 PolarHBondContact O-N 3.13Å; L63-R67 WeakPolarHBondContact O-CD 3.43Å; L63-R67 VanDerWaalsContact O-CG 3.26Å; L63-R67 WeakPolarHBondContact O-CG 3.45Å; L63-R67 PolarHBondContact O-N 2.84Å; L63-R67 VanDerWaalsContact O-N 3.08Å
64E98.2Very high98.2Very high93 Ų9372.5 Ų72.544%0.43537%0.371SS..Hα-helixtrans-68.6-39.6175.6-72.4180165.800111.8K60 V62 R67 A68K60-E64 WeakPolarHBondContact CE-OE1 3.17Å; K60-E64 WeakPolarHBondContact CE-OE2 3.48Å; K60-E64 HydrophobicContact CG-CG 4.31Å; K60-E64 IonicContact NZ-OE1 3.73Å; K60-E64 WeakPolarHBondContact O-CB 3.37Å; K60-E64 WeakPolarHBondContact O-CG 3.17Å; K60-E64 PolarHBondContact O-N 2.83Å; V62-E64 PolarHBondContact O-N 3.21Å; E64-R67 PolarHBondContact O-N 3.27Å; E64-A68 PolarHBondContact O-N 2.94Å
65G98.4Very high98.1Very high37 Ų3769.3 Ų69.338%0.38135%0.353SS..Hα-helixtrans-57.4-50.6173.400000112.2E61 V62 R67 A68 E69E61-G65 PolarHBondContact O-N 3.26Å; V62-G65 PolarHBondContact O-N 3.07Å; G65-R67 VanDerWaalsContact C-N 3.33Å; G65-R67 PolarHBondContact O-N 2.83Å; G65-A68 WeakPolarHBondContact O-CB 3.26Å; G65-A68 PolarHBondContact O-N 2.93Å; G65-A68 VanDerWaalsContact O-N 3.09Å; G65-E69 PolarHBondContact O-N 2.94Å; G65-E69 VanDerWaalsContact O-N 3.11Å
66T98.1Very high98Very high8 Ų867.6 Ų67.65%0.04935%0.35CS..Hα-helixtrans-67.4-31.1179.3-54.90000113.1L21 T23 F35 Y42 V62 A68 E69L21-T66 WeakPolarHBondContact CD2-O 3.38Å; T23-T66 HydrophobicContact CG2-CG2 4.17Å; F35-T66 HydrophobicContact CB-CG2 4.01Å; F35-T66 HydrophobicContact CD1-CG2 3.56Å; F35-T66 HydrophobicContact CD2-CG2 3.92Å; F35-T66 HydrophobicContact CE1-CG2 3.92Å; F35-T66 HydrophobicContact CE2-CG2 4.25Å; F35-T66 HydrophobicContact CG-CG2 3.56Å; F35-T66 HydrophobicContact CZ-CG2 4.25Å; Y42-T66 PolarHBondContact OH-OG1 2.81Å; V62-T66 PolarHBondContact O-N 2.94Å; V62-T66 PolarHBondContact O-OG1 2.63Å; T66-A68 VanDerWaalsContact C-N 3.34Å; T66-E69 WeakPolarHBondContact O-CB 3.27Å; T66-E69 PolarHBondContact O-N 3.49Å
67R98.6Very high97.9Very high111 Ų11169.6 Ų69.642%0.41936%0.364SS..Hα-helixtrans-63.6-41.9170.3-75165.8178.9167.8-1.9111.4F35 G40 L63 E64 G65 E69 L70F35-R67 HydrophobicContact CE2-CG 4.12Å; F35-R67 HydrophobicContact CZ-CG 3.68Å; G40-R67 VanDerWaalsContact O-CZ 3.25Å; G40-R67 PolarHBondContact O-NE 2.98Å; G40-R67 PolarHBondContact O-NH2 3.26Å; L63-R67 WeakPolarHBondContact O-CD 3.43Å; L63-R67 VanDerWaalsContact O-CG 3.26Å; L63-R67 WeakPolarHBondContact O-CG 3.45Å; L63-R67 PolarHBondContact O-N 2.84Å; L63-R67 VanDerWaalsContact O-N 3.08Å; E64-R67 PolarHBondContact O-N 3.27Å; G65-R67 VanDerWaalsContact C-N 3.33Å; G65-R67 PolarHBondContact O-N 2.83Å; R67-E69 VanDerWaalsContact C-N 3.28Å; R67-E69 PolarHBondContact O-N 2.81Å; R67-L70 PolarHBondContact O-N 2.92Å
68A98.5Very high97.8Very high43 Ų4369.4 Ų69.436%0.35536%0.359SS..Hα-helixtrans-68.1-25.4179.700000113.3E64 G65 T66 L70 D71 T72E64-A68 PolarHBondContact O-N 2.94Å; G65-A68 WeakPolarHBondContact O-CB 3.26Å; G65-A68 PolarHBondContact O-N 2.93Å; G65-A68 VanDerWaalsContact O-N 3.09Å; T66-A68 VanDerWaalsContact C-N 3.34Å; A68-L70 PolarHBondContact O-N 2.85Å; A68-L70 VanDerWaalsContact O-N 3.09Å; A68-D71 PolarHBondContact O-N 3.17Å; A68-T72 PolarHBondContact O-N 3.14Å; A68-T72 PolarHBondContact O-OG1 3.03Å
69E98.4Very high97.6Very high61 Ų6171.2 Ų71.229%0.28536%0.359SS..Hα-helixtrans-56.9-23.2175.6-72.1175.4-171.500113.4L21 G65 T66 R67 D71 T72 V73 C74L21-E69 HydrophobicContact CD2-CB 3.48Å; L21-E69 VanDerWaalsContact CD2-CB 3.48Å; G65-E69 PolarHBondContact O-N 2.94Å; G65-E69 VanDerWaalsContact O-N 3.11Å; T66-E69 WeakPolarHBondContact O-CB 3.27Å; T66-E69 PolarHBondContact O-N 3.49Å; R67-E69 VanDerWaalsContact C-N 3.28Å; R67-E69 PolarHBondContact O-N 2.81Å; E69-D71 PolarHBondContact O-N 3.13Å; E69-T72 WeakPolarHBondContact CA-OG1 3.32Å; E69-V73 HydrophobicContact CB-CB 4.26Å; E69-V73 HydrophobicContact CB-CG2 3.95Å; E69-V73 HydrophobicContact CG-CG2 3.9Å; E69-V73 WeakPolarHBondContact O-CA 3.46Å; E69-V73 VanDerWaalsContact O-CB 3.22Å; E69-V73 WeakPolarHBondContact O-CB 3.48Å; E69-V73 PolarHBondContact O-N 3.31Å; E69-C74 PolarHBondContact O-N 2.85Å
70L98.1Very high97.3Very high32 Ų3271.9 Ų71.917%0.16837%0.369CS..Iπ-helixtrans-55.8-40.6172.7-175.367.4000111.5V19 L21 R67 A68 C74 R75V19-L70 HydrophobicContact CB-CD1 4.06Å; V19-L70 HydrophobicContact CG1-CD1 3.73Å; L21-L70 HydrophobicContact CB-CB 4.49Å; L21-L70 HydrophobicContact CB-CD1 3.81Å; R67-L70 PolarHBondContact O-N 2.92Å; A68-L70 PolarHBondContact O-N 2.85Å; A68-L70 VanDerWaalsContact O-N 3.09Å; L70-C74 VanDerWaalsContact O-CB 3.25Å; L70-C74 WeakPolarHBondContact O-CB 3.42Å; L70-R75 PolarHBondContact O-N 2.88Å; L70-R75 VanDerWaalsContact O-N 3.14Å
71D98.2Very high97.1Very high87 Ų8766.3 Ų66.347%0.46535%0.349SS..Iπ-helixtrans-94.9-48-179.3-61-38.7000111A68 E69 V73 R75 H76A68-D71 PolarHBondContact O-N 3.17Å; E69-D71 PolarHBondContact O-N 3.13Å; D71-V73 VanDerWaalsContact C-N 3.31Å; D71-V73 PolarHBondContact O-N 3.4Å; D71-R75 WeakPolarHBondContact OD1-CD 3.39Å; D71-R75 IonicContact OD1-CZ 3.87Å; D71-R75 IonicContact OD1-NE 3.68Å; D71-R75 PolarHBondContact OD1-NE 2.84Å; D71-H76 PolarHBondContact O-N 2.73Å; D71-H76 VanDerWaalsContact O-N 3.1Å
72T97.9Very high96.7Very high88 Ų8862.6 Ų62.654%0.5433%0.33SS..Iπ-helixtrans-72.3-24.1-173.864.60000113.4A68 E69 H76A68-T72 PolarHBondContact O-N 3.14Å; A68-T72 PolarHBondContact O-OG1 3.03Å; E69-T72 WeakPolarHBondContact CA-OG1 3.32Å; T72-H76 VanDerWaalsContact O-CB 3.23Å; T72-H76 WeakPolarHBondContact O-CB 3.25Å
73V97.9Very high96.1Very high55 Ų5570 Ų7033%0.33335%0.352SS..Iπ-helixtrans-110.5-61.2177.2-177.90000110.4E69 D71 N77E69-V73 HydrophobicContact CB-CB 4.26Å; E69-V73 HydrophobicContact CB-CG2 3.95Å; E69-V73 HydrophobicContact CG-CG2 3.9Å; E69-V73 WeakPolarHBondContact O-CA 3.46Å; E69-V73 VanDerWaalsContact O-CB 3.22Å; E69-V73 WeakPolarHBondContact O-CB 3.48Å; E69-V73 PolarHBondContact O-N 3.31Å; D71-V73 VanDerWaalsContact C-N 3.31Å; D71-V73 PolarHBondContact O-N 3.4Å; V73-N77 WeakPolarHBondContact CG1-ND2 3.3Å; V73-N77 WeakPolarHBondContact O-CB 3.34Å; V73-N77 PolarHBondContact O-N 2.72Å; V73-N77 PolarHBondContact O-ND2 3.46Å; V73-N77 VanDerWaalsContact O-ND2 3.08Å
74C98.2Very high95.5Very high1 Ų171.1 Ų71.11%0.00737%0.368CS..Iπ-helixtrans-68-55.3-170.5-61.70000112.5C10 F12 V19 E69 L70 Y78C10-C74 HydrophobicContact CB-CB 3.58Å; C10-C74 WeakPolarHBondContact CB-SG 3.37Å; C10-C74 WeakPolarHBondContact SG-CA 3.48Å; C10-C74 WeakPolarHBondContact SG-CB 3.45Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 3.26Å; F12-C74 HydrophobicContact CE1-CB 4.21Å; F12-C74 WeakPolarHBondContact CE1-O 3.15Å; F12-C74 HydrophobicContact CZ-CB 4.08Å; F12-C74 WeakPolarHBondContact CZ-O 3.47Å; V19-C74 HydrophobicContact CG1-CB 3.69Å; E69-C74 PolarHBondContact O-N 2.85Å; L70-C74 VanDerWaalsContact O-CB 3.25Å; L70-C74 WeakPolarHBondContact O-CB 3.42Å; C74-Y78 WeakPolarHBondContact O-CB 3.37Å; C74-Y78 PolarHBondContact O-N 3.43Å
75R97.7Very high95Very high69 Ų6970.3 Ų70.326%0.2637%0.365SS..Iπ-helixtrans-65.4-46.1179.7-65.9-178.1-167.3-79.8-4.9111.8T16 V19 L70 D71 N77 Y78 E79T16-R75 PolarHBondContact O-NH1 3Å; V19-R75 HydrophobicContact CG2-CG 4.15Å; L70-R75 PolarHBondContact O-N 2.88Å; L70-R75 VanDerWaalsContact O-N 3.14Å; D71-R75 WeakPolarHBondContact OD1-CD 3.39Å; D71-R75 IonicContact OD1-CZ 3.87Å; D71-R75 IonicContact OD1-NE 3.68Å; D71-R75 PolarHBondContact OD1-NE 2.84Å; R75-N77 PolarHBondContact O-N 3.4Å; R75-Y78 WeakPolarHBondContact O-CB 3.31Å; R75-Y78 PolarHBondContact O-N 2.94Å; R75-Y78 VanDerWaalsContact O-N 3.16Å; R75-E79 WeakPolarHBondContact O-CG 3.45Å; R75-E79 PolarHBondContact O-N 2.85Å
76H96Very high94.6Very high99 Ų9971.6 Ų71.646%0.45836%0.363SS..Hα-helixtrans-54.1-52.2176.8179.970.7000112.3D71 T72 Y78 E79 V80D71-H76 PolarHBondContact O-N 2.73Å; D71-H76 VanDerWaalsContact O-N 3.1Å; T72-H76 VanDerWaalsContact O-CB 3.23Å; T72-H76 WeakPolarHBondContact O-CB 3.25Å; H76-Y78 VanDerWaalsContact C-N 3.3Å; H76-Y78 PolarHBondContact O-N 2.67Å; H76-E79 WeakPolarHBondContact O-CB 3.34Å; H76-E79 PolarHBondContact O-N 3.26Å; H76-V80 WeakPolarHBondContact O-CG2 3.23Å; H76-V80 PolarHBondContact O-N 2.64Å; H76-V80 VanDerWaalsContact O-N 3.13Å
77N96.6Very high94.3Very high84 Ų8476.4 Ų76.445%0.44939%0.385SS..Hα-helixtrans-68.4-30.4-179.9-71.5-33.1000112.5V73 R75 V80 A81V73-N77 WeakPolarHBondContact CG1-ND2 3.3Å; V73-N77 WeakPolarHBondContact O-CB 3.34Å; V73-N77 PolarHBondContact O-N 2.72Å; V73-N77 PolarHBondContact O-ND2 3.46Å; V73-N77 VanDerWaalsContact O-ND2 3.08Å; R75-N77 PolarHBondContact O-N 3.4Å; N77-V80 PolarHBondContact O-N 2.9Å; N77-A81 VanDerWaalsContact O-CB 3.22Å; N77-A81 WeakPolarHBondContact O-CB 3.33Å; N77-A81 PolarHBondContact O-N 2.83Å
78Y96.5Very high94.1Very high46 Ų4676.1 Ų76.118%0.1838%0.384CS..Hα-helixtrans-61-45.2171.7-175-82.1000111.2F12 G15 T16 C74 R75 H76 V80 A81 F82 L86F12-Y78 HydrophobicContact CB-CD2 4.2Å; F12-Y78 HydrophobicContact CB-CE2 4.06Å; F12-Y78 AromaticContact CD1-CD2 3.37Å; F12-Y78 HydrophobicContact CD1-CD2 3.37Å; F12-Y78 HydrophobicContact CD1-CE2 4.02Å; F12-Y78 AromaticContact CD1-CG 3.98Å; F12-Y78 HydrophobicContact CD1-CG 3.98Å; F12-Y78 AromaticContact CD2-CD2 3.94Å; F12-Y78 HydrophobicContact CD2-CD2 3.94Å; F12-Y78 HydrophobicContact CD2-CE2 4.47Å; F12-Y78 AromaticContact CE1-CD2 3.6Å; F12-Y78 HydrophobicContact CE1-CD2 3.6Å; F12-Y78 AromaticContact CE1-CG 3.89Å; F12-Y78 HydrophobicContact CE1-CG 3.89Å; F12-Y78 HydrophobicContact CE2-CD2 4.13Å; F12-Y78 AromaticContact CG-CD2 3.55Å; F12-Y78 HydrophobicContact CG-CD2 3.55Å; F12-Y78 AromaticContact CG-CE2 3.93Å; F12-Y78 HydrophobicContact CG-CE2 3.93Å; F12-Y78 AromaticContact CZ-CD2 3.97Å; F12-Y78 HydrophobicContact CZ-CD2 3.97Å; F12-Y78 HydrophobicContact CZ-CG 4.38Å; G15-Y78 WeakPolarHBondContact CA-OH 3.34Å; T16-Y78 HydrophobicContact CG2-CD1 3.29Å; T16-Y78 HydrophobicContact CG2-CD2 4.39Å; T16-Y78 HydrophobicContact CG2-CE1 3.69Å; T16-Y78 HydrophobicContact CG2-CG 3.71Å; C74-Y78 WeakPolarHBondContact O-CB 3.37Å; C74-Y78 PolarHBondContact O-N 3.43Å; R75-Y78 WeakPolarHBondContact O-CB 3.31Å; R75-Y78 PolarHBondContact O-N 2.94Å; R75-Y78 VanDerWaalsContact O-N 3.16Å; H76-Y78 VanDerWaalsContact C-N 3.3Å; H76-Y78 PolarHBondContact O-N 2.67Å; Y78-V80 VanDerWaalsContact C-N 3.33Å; Y78-V80 PolarHBondContact O-N 3.25Å; Y78-A81 CarbonylContact O-C 3.59Å; Y78-A81 PolarHBondContact O-N 2.95Å; Y78-F82 HydrophobicContact CE1-CB 4.42Å; Y78-F82 HydrophobicContact CE1-CD2 4.05Å; Y78-F82 VanDerWaalsContact O-CB 3.29Å; Y78-F82 WeakPolarHBondContact O-CB 3.04Å; Y78-F82 PolarHBondContact O-N 2.83Å; Y78-L86 HydrophobicContact CD1-CD1 4.33Å; Y78-L86 HydrophobicContact CD2-CD1 3.84Å; Y78-L86 HydrophobicContact CE1-CD1 3.9Å; Y78-L86 HydrophobicContact CE2-CD1 3.36Å; Y78-L86 HydrophobicContact CG-CD1 4.29Å
79E93.4Very high94Very high116 Ų11679.7 Ų79.754%0.54239%0.388SS..Hα-helixtrans-62.2-40.5178-69.8175.1-173.600112.2R75 H76 F82R75-E79 WeakPolarHBondContact O-CG 3.45Å; R75-E79 PolarHBondContact O-N 2.85Å; H76-E79 WeakPolarHBondContact O-CB 3.34Å; H76-E79 PolarHBondContact O-N 3.26Å; E79-F82 PolarHBondContact O-N 2.93Å
80V93.1Very high94Very high90 Ų9078.8 Ų78.855%0.54539%0.387SS..Hα-helixtrans-64.2-47.9174.1176.70000110.6H76 N77 Y78 F82 R83H76-V80 WeakPolarHBondContact O-CG2 3.23Å; H76-V80 PolarHBondContact O-N 2.64Å; H76-V80 VanDerWaalsContact O-N 3.13Å; N77-V80 PolarHBondContact O-N 2.9Å; Y78-V80 VanDerWaalsContact C-N 3.33Å; Y78-V80 PolarHBondContact O-N 3.25Å; V80-F82 VanDerWaalsContact C-N 3.28Å; V80-F82 PolarHBondContact O-N 3.43Å; V80-R83 PolarHBondContact O-N 3.27Å
81A92.2Very high94Very high26 Ų2682.6 Ų82.622%0.21540%0.404CS..Hα-helixtrans-66.7-29.1179.400000112.8N77 Y78 R83 G84 I85 L86N77-A81 VanDerWaalsContact O-CB 3.22Å; N77-A81 WeakPolarHBondContact O-CB 3.33Å; N77-A81 PolarHBondContact O-N 2.83Å; Y78-A81 CarbonylContact O-C 3.59Å; Y78-A81 PolarHBondContact O-N 2.95Å; A81-R83 VanDerWaalsContact C-N 3.27Å; A81-R83 PolarHBondContact O-N 3.47Å; A81-G84 CarbonylContact O-C 3.6Å; A81-G84 PolarHBondContact O-N 2.91Å; A81-G84 VanDerWaalsContact O-N 3.14Å; A81-I85 HydrophobicContact CB-CB 4.5Å; A81-I85 PolarHBondContact O-N 2.84Å; A81-L86 HydrophobicContact CB-CG 4.43Å; A81-L86 PolarHBondContact O-N 2.94Å; A81-L86 VanDerWaalsContact O-N 3.11Å
82F89.9Confident94Very high93 Ų9378.9 Ų78.941%0.40838%0.384SS..Iπ-helixtrans-60.1-39.6-179.8-173.7-97.6000111.8Y78 E79 V80 G84 L86 Q87Y78-F82 HydrophobicContact CE1-CB 4.42Å; Y78-F82 HydrophobicContact CE1-CD2 4.05Å; Y78-F82 VanDerWaalsContact O-CB 3.29Å; Y78-F82 WeakPolarHBondContact O-CB 3.04Å; Y78-F82 PolarHBondContact O-N 2.83Å; E79-F82 PolarHBondContact O-N 2.93Å; V80-F82 VanDerWaalsContact C-N 3.28Å; V80-F82 PolarHBondContact O-N 3.43Å; F82-G84 PolarHBondContact O-N 2.91Å; F82-G84 VanDerWaalsContact O-N 3.15Å; F82-L86 HydrophobicContact CB-CD1 4.21Å; F82-L86 HydrophobicContact CD2-CB 4.36Å; F82-L86 HydrophobicContact CD2-CD1 4.11Å; F82-Q87 VanDerWaalsContact CE1-NE2 3.32Å; F82-Q87 HydrophobicContact CZ-CG 4.48Å; F82-Q87 VanDerWaalsContact O-CG 3.23Å; F82-Q87 WeakPolarHBondContact O-CG 3.35Å; F82-Q87 PolarHBondContact O-OE1 2.69Å
83R83.6Confident94.1Very high215 Ų21578.2 Ų78.281%0.81138%0.38SS*.Iπ-helixtrans-70.7-5.8180-61.5-179.1-175.7-176.21.6114.3V80 A81V80-R83 PolarHBondContact O-N 3.27Å; A81-R83 VanDerWaalsContact C-N 3.27Å; A81-R83 PolarHBondContact O-N 3.47Å
84G86Confident94.1Very high40 Ų4076.5 Ų76.541%0.41237%0.37SS..Iπ-helixtrans-141.2-77.3-178.600000112.6A81 F82 L86 Q87 R88A81-G84 CarbonylContact O-C 3.6Å; A81-G84 PolarHBondContact O-N 2.91Å; A81-G84 VanDerWaalsContact O-N 3.14Å; F82-G84 PolarHBondContact O-N 2.91Å; F82-G84 VanDerWaalsContact O-N 3.15Å; G84-L86 PolarHBondContact O-N 2.89Å; G84-Q87 PolarHBondContact O-N 2.93Å; G84-R88 PolarHBondContact O-N 3.4Å
85I87.3Confident94.1Very high75 Ų7579.9 Ų79.939%0.38539%0.391SS..Iπ-helixtrans-62.9-43.5-169.3-60.4173000112.5A81 R88 W148A81-I85 HydrophobicContact CB-CB 4.5Å; A81-I85 PolarHBondContact O-N 2.84Å; I85-R88 WeakPolarHBondContact O-CB 3.48Å; I85-R88 PolarHBondContact O-N 2.77Å; I85-W148 HydrophobicContact CD1-CH2 4.14Å; I85-W148 HydrophobicContact CG2-CE3 4.39Å; I85-W148 HydrophobicContact CG2-CH2 4.04Å; I85-W148 HydrophobicContact CG2-CZ3 3.51Å
86L90.1Very high94.1Very high65 Ų6577.9 Ų77.934%0.3439%0.385SS..Iπ-helixtrans-76.5-28.8-175.2-56.2179000112.5Y78 A81 F82 G84 R89Y78-L86 HydrophobicContact CD1-CD1 4.33Å; Y78-L86 HydrophobicContact CD2-CD1 3.84Å; Y78-L86 HydrophobicContact CE1-CD1 3.9Å; Y78-L86 HydrophobicContact CE2-CD1 3.36Å; Y78-L86 HydrophobicContact CG-CD1 4.29Å; A81-L86 HydrophobicContact CB-CG 4.43Å; A81-L86 PolarHBondContact O-N 2.94Å; A81-L86 VanDerWaalsContact O-N 3.11Å; F82-L86 HydrophobicContact CB-CD1 4.21Å; F82-L86 HydrophobicContact CD2-CB 4.36Å; F82-L86 HydrophobicContact CD2-CD1 4.11Å; G84-L86 PolarHBondContact O-N 2.89Å; L86-R89 PolarHBondContact O-NH1 3.36Å
87Q91.6Very high94.1Very high109 Ų10975.6 Ų75.651%0.50938%0.38SS..THydrogen-bonded Turntrans-88.6-8.9175.2-73.9-177.4-25.300113.3F82 G84 R89F82-Q87 VanDerWaalsContact CE1-NE2 3.32Å; F82-Q87 HydrophobicContact CZ-CG 4.48Å; F82-Q87 VanDerWaalsContact O-CG 3.23Å; F82-Q87 WeakPolarHBondContact O-CG 3.35Å; F82-Q87 PolarHBondContact O-OE1 2.69Å; G84-Q87 PolarHBondContact O-N 2.93Å; Q87-R89 PolarHBondContact O-N 2.93Å
88R94.8Very high94Very high105 Ų10573.7 Ų73.740%0.39637%0.372SS..  trans-55.1129.5176.9-178.4178.9175.482.9-2.7110.1G84 I85 V90 Y118G84-R88 PolarHBondContact O-N 3.4Å; I85-R88 WeakPolarHBondContact O-CB 3.48Å; I85-R88 PolarHBondContact O-N 2.77Å; R88-V90 HydrophobicContact CG-CG2 4.28Å; R88-Y118 HydrophobicContact CB-CD1 3.95Å; R88-Y118 HydrophobicContact CB-CE1 3.88Å; R88-Y118 HydrophobicContact CG-CD1 3.78Å; R88-Y118 HydrophobicContact CG-CE1 4.16Å; R88-Y118 WeakPolarHBondContact O-CD1 3.43Å
89R96.9Very high93.6Very high118 Ų11874.5 Ų74.545%0.44539%0.385SS..  trans-133.2130.9173.9-65.9-58.8178.2-90.5-2.3107.7L86 Q87 Y118L86-R89 PolarHBondContact O-NH1 3.36Å; Q87-R89 PolarHBondContact O-N 2.93Å; R89-Y118 CarbonylContact C-O 3.51Å; R89-Y118 WeakPolarHBondContact CA-O 3.48Å
90V97.9Very high93.3Very high41 Ų4178.3 Ų78.325%0.24839%0.394CS..BIsolated β-bridgetrans-132.6125.3173.4-170.70000107.4R88 D116 F117 Y118 H172 S174R88-V90 HydrophobicContact CG-CG2 4.28Å; V90-D116 VanDerWaalsContact CG1-O 3.26Å; V90-D116 WeakPolarHBondContact CG1-O 3.04Å; V90-F117 WeakPolarHBondContact O-CA 2.88Å; V90-Y118 PolarHBondContact N-O 2.92Å; V90-Y118 PolarHBondContact O-N 3.36Å; V90-Y118 VanDerWaalsContact O-N 3.13Å; V90-H172 PolarHBondContact O-CE1 2.95Å; V90-H172 VanDerWaalsContact O-CE1 3.26Å; V90-S174 PolarHBondContact O-OG 3.1Å
91E98.6Very high92.8Very high113 Ų11380.6 Ų80.653%0.52841%0.408SS..PPolyproline II helixtrans-70.3141-178.5-63.4-176.4176.800111.5S174 L175E91-S174 VanDerWaalsContact CA-OG 3.23Å; E91-S174 WeakPolarHBondContact CA-OG 3.41Å; E91-S174 WeakPolarHBondContact CG-OG 3.42Å; E91-L175 HydrophobicContact CB-CD2 4.01Å; E91-L175 HydrophobicContact CG-CD2 3.74Å
92P98.7Very high92Very high8 Ų884.1 Ų84.15%0.05242%0.42CS..PPolyproline II helixtrans-70.8146.3175.426-30.5000111.9V94 V114 T115 F117 V170 H172 L175 I179P92-V94 HydrophobicContact CB-CG2 4.35Å; P92-V94 HydrophobicContact CG-CG2 4.47Å; P92-V114 HydrophobicContact CB-CG1 3.49Å; P92-V114 VanDerWaalsContact CB-CG1 3.49Å; P92-V114 HydrophobicContact CG-CG1 4.31Å; P92-T115 VanDerWaalsContact CA-O 3.32Å; P92-T115 WeakPolarHBondContact CA-O 3.41Å; P92-F117 HydrophobicContact CB-CB 3.78Å; P92-F117 HydrophobicContact CB-CD1 4.13Å; P92-F117 HydrophobicContact CB-CG 4.25Å; P92-F117 HydrophobicContact CG-CB 4.44Å; P92-V170 HydrophobicContact CG-CG1 4.03Å; P92-H172 HydrophobicContact CG-CB 4.37Å; P92-L175 HydrophobicContact CG-CD1 4.17Å; P92-I179 HydrophobicContact CG-CD1 4.22Å
93T98.6Very high91.4Very high75 Ų7581.8 Ų81.846%0.4642%0.418SS..EExtended strand (participates in β ladder)trans-88.2130.5157.8-590000108.4V114 T115T93-V114 WeakPolarHBondContact O-CA 3.35Å; T93-T115 PolarHBondContact N-O 2.94Å; T93-T115 PolarHBondContact O-N 2.86Å
94V98.7Very high91Very high19 Ų1975.6 Ų75.612%0.11540%0.401CS..EExtended strand (participates in β ladder)trans-119126.9-177.2-173.50000109.3P92 S113 V114 V170 I179 V181P92-V94 HydrophobicContact CB-CG2 4.35Å; P92-V94 HydrophobicContact CG-CG2 4.47Å; V94-S113 WeakPolarHBondContact CA-O 3.28Å; V94-V114 HydrophobicContact CG1-CG2 4.47Å; V94-V114 HydrophobicContact CG2-CG1 4.33Å; V94-V170 HydrophobicContact CG1-CG2 4.01Å; V94-V170 HydrophobicContact CG2-CB 4.19Å; V94-V170 HydrophobicContact CG2-CG1 4.43Å; V94-V170 HydrophobicContact CG2-CG2 3.79Å; V94-I179 HydrophobicContact CB-CG2 4Å; V94-I179 HydrophobicContact CG2-CB 4.3Å; V94-I179 HydrophobicContact CG2-CD1 4.22Å; V94-I179 HydrophobicContact CG2-CG2 3.77Å; V94-V181 HydrophobicContact CB-CG2 3.81Å; V94-V181 HydrophobicContact CG1-CB 4.21Å; V94-V181 HydrophobicContact CG1-CG2 3.6Å
95T98.3Very high90.8Very high72 Ų7279.2 Ų79.244%0.44241%0.411SS..EExtended strand (participates in β ladder)trans-135.6146175.255.50000110.2C112 S113T95-C112 CarbonylContact O-C 3.55Å; T95-C112 WeakPolarHBondContact O-CA 3.46Å; T95-S113 PolarHBondContact N-O 3.02Å; T95-S113 PolarHBondContact O-N 3.38Å; T95-S113 WeakPolarHBondContact OG1-CB 3.12Å
96I97.7Very high90.7Very high27 Ų2781.6 Ų81.614%0.13842%0.42CS..EExtended strand (participates in β ladder)trans-113.1133.9173.1-60.8176.9000108.9L110 V111 W126 C168 V181 W183I96-L110 HydrophobicContact CG2-CD1 3.55Å; I96-L110 HydrophobicContact CG2-CD2 3.85Å; I96-L110 HydrophobicContact CG2-CG 3.54Å; I96-V111 WeakPolarHBondContact CA-O 3.3Å; I96-W126 HydrophobicContact CD1-CH2 3.86Å; I96-W126 HydrophobicContact CD1-CZ3 3.9Å; I96-W126 HydrophobicContact CG1-CH2 4.05Å; I96-W126 HydrophobicContact CG2-CH2 3.89Å; I96-C168 HydrophobicContact CD1-CB 3.63Å; I96-C168 HydrophobicContact CG1-CB 3.98Å; I96-V181 HydrophobicContact CB-CG1 4.44Å; I96-V181 HydrophobicContact CD1-CB 3.93Å; I96-V181 HydrophobicContact CD1-CG1 3.85Å; I96-V181 WeakPolarHBondContact CD1-O 3.5Å; I96-V181 HydrophobicContact CG1-CB 4.17Å; I96-V181 HydrophobicContact CG1-CG1 3.88Å; I96-W183 HydrophobicContact CB-CB 4.23Å; I96-W183 HydrophobicContact CD1-CB 4.29Å; I96-W183 HydrophobicContact CG2-CB 3.6Å; I96-W183 HydrophobicContact CG2-CG 3.94Å
97S94.9Very high90.6Very high50 Ų5084.4 Ų84.435%0.3543%0.431SS..EExtended strand (participates in β ladder)trans-146.1142.3173.657.30000110.9V111S97-V111 PolarHBondContact N-O 2.88Å; S97-V111 WeakPolarHBondContact O-CB 3.47Å; S97-V111 PolarHBondContact O-N 2.8Å
98P94.6Very high90.6Very high44 Ų4479.8 Ų79.829%0.28641%0.41SS..EExtended strand (participates in β ladder)trans-74.3145.5171.832.9-35.3000109.9R100 L110P98-R100 WeakPolarHBondContact CB-O 3.49Å; P98-R100 PolarHBondContact O-N 3.25Å; P98-L110 HydrophobicContact CB-CD1 4.27Å
99S89.6Confident90.5Very high64 Ų6476.6 Ų76.645%0.44840%0.4SS..SBendtrans-65.5-25179.473.70000113.2N108 L109S99-N108 PolarHBondContact OG-OD1 3.27Å; S99-L109 WeakPolarHBondContact CB-O 3.17Å; S99-L109 PolarHBondContact N-O 2.82Å; S99-L109 PolarHBondContact OG-O 3.07Å
100R86.1Confident90.5Very high196 Ų19671 Ų7174%0.7438%0.379SS*.SBendtrans-141.6161.2178.9-60.5-177.6-171.4-164.11.8109.6P98 E102 N108P98-R100 WeakPolarHBondContact CB-O 3.49Å; P98-R100 PolarHBondContact O-N 3.25Å; R100-E102 PolarHBondContact O-N 3.41Å; R100-N108 PolarHBondContact N-OD1 2.92Å; R100-N108 PolarHBondContact O-ND2 3.33Å
101T82.5Confident90.5Very high137 Ų13770.1 Ų70.184%0.8437%0.374SS*.  trans-48.8132.4173.5-49.60000110.7A103T101-A103 PolarHBondContact O-N 3.22Å
102E75.3Confident90.5Very high101 Ų10164.7 Ų64.747%0.47235%0.349SS..  trans-64.6132.3-174.7-168.1-172.1164.400111.7R100 W183R100-E102 PolarHBondContact O-N 3.41Å; E102-W183 HydrophobicContact CG-CH2 4.02Å; E102-W183 HydrophobicContact CG-CZ2 4.02Å; E102-W183 WeakPolarHBondContact OE2-CZ2 2.81Å
103A77.5Confident90.5Very high44 Ų4465.4 Ų65.436%0.36435%0.353SS..  trans-138.9116.317000000108.2T101 H106T101-A103 PolarHBondContact O-N 3.22Å; A103-H106 HydrophobicContact CB-CB 4.09Å; A103-H106 WeakPolarHBondContact O-CB 3.4Å; A103-H106 PolarHBondContact O-N 2.95Å
104L76.6Confident90.5Very high84 Ų8461.8 Ų61.844%0.4433%0.332SS..THydrogen-bonded Turntrans-56.5142.9179.5-68.1173.9000110.9H106 P160L104-H106 PolarHBondContact O-CD2 3.25Å; L104-H106 VanDerWaalsContact O-CD2 3.31Å; L104-H106 PolarHBondContact O-N 2.93Å; L104-H106 VanDerWaalsContact O-N 3.17Å; L104-P160 HydrophobicContact CD2-CB 4.43Å
105N81.5Confident90.5Very high117 Ų11762.3 Ų62.363%0.62633%0.334SS*.THydrogen-bonded Turntrans61.513.2-178.5-48.4-58.3000115.3P160N105-P160 PolarHBondContact N-O 2.96Å
106H84.3Confident90.5Very high125 Ų12562.3 Ų62.358%0.57933%0.332SS*.SBendtrans-109.6142.7170.5-70.5-83.5000110.9A103 L104 N108 P160A103-H106 HydrophobicContact CB-CB 4.09Å; A103-H106 WeakPolarHBondContact O-CB 3.4Å; A103-H106 PolarHBondContact O-N 2.95Å; L104-H106 PolarHBondContact O-CD2 3.25Å; L104-H106 VanDerWaalsContact O-CD2 3.31Å; L104-H106 PolarHBondContact O-N 2.93Å; L104-H106 VanDerWaalsContact O-N 3.17Å; H106-N108 PolarHBondContact O-N 3.43Å; H106-P160 WeakPolarHBondContact O-CD 3.4Å
107H88.2Confident90.5Very high124 Ų12461 Ų6157%0.57433%0.325SS*.  trans-58.4129.3175.4177-81.8000110.9
108N91.1Very high90.7Very high11 Ų1160.1 Ų60.16%0.05931%0.314CS..EExtended strand (participates in β ladder)trans-141.6176.8174-155.6-11.5000109.5S99 R100 H106 M158S99-N108 PolarHBondContact OG-OD1 3.27Å; R100-N108 PolarHBondContact N-OD1 2.92Å; R100-N108 PolarHBondContact O-ND2 3.33Å; H106-N108 PolarHBondContact O-N 3.43Å; N108-M158 HydrophobicContact CB-SD 3.99Å; N108-M158 PolarHBondContact N-O 3Å; N108-M158 PolarHBondContact O-N 3.19Å
109L93.9Very high90.8Very high39 Ų3959.3 Ų59.320%0.20431%0.309CS..EExtended strand (participates in β ladder)trans-132.5123179.1-172.9156.3000107.8S99 V111 M155 L156 E157S99-L109 WeakPolarHBondContact CB-O 3.17Å; S99-L109 PolarHBondContact N-O 2.82Å; S99-L109 PolarHBondContact OG-O 3.07Å; L109-V111 HydrophobicContact CD2-CG2 3.62Å; L109-M155 HydrophobicContact CD1-CB 4.26Å; L109-M155 HydrophobicContact CD2-CB 3.43Å; L109-M155 VanDerWaalsContact CD2-CB 3.43Å; L109-M155 HydrophobicContact CD2-CG 3.5Å; L109-M155 VanDerWaalsContact CD2-CG 3.5Å; L109-M155 HydrophobicContact CD2-SD 4.04Å; L109-M155 HydrophobicContact CG-CB 4.04Å; L109-L156 CarbonylContact C-O 3.59Å; L109-L156 WeakPolarHBondContact CA-O 3Å; L109-E157 HydrophobicContact CD1-CG 4.48Å
110L95.9Very high91.2Very high1 Ų157 Ų571%0.00530%0.295CS..EExtended strand (participates in β ladder)trans-96126.7-179.4-163.765.6000108.6I96 P98 W126 M155 L156 M158 Y166 W183I96-L110 HydrophobicContact CG2-CD1 3.55Å; I96-L110 HydrophobicContact CG2-CD2 3.85Å; I96-L110 HydrophobicContact CG2-CG 3.54Å; P98-L110 HydrophobicContact CB-CD1 4.27Å; L110-W126 HydrophobicContact CB-CH2 4.22Å; L110-W126 HydrophobicContact CB-CZ2 4.39Å; L110-W126 HydrophobicContact CD2-CH2 3.47Å; L110-W126 VanDerWaalsContact CD2-CH2 3.47Å; L110-W126 HydrophobicContact CD2-CZ2 4.39Å; L110-W126 HydrophobicContact CD2-CZ3 3.56Å; L110-W126 HydrophobicContact CG-CH2 3.64Å; L110-W126 HydrophobicContact CG-CZ2 4.24Å; L110-W126 HydrophobicContact CG-CZ3 4.26Å; L110-M155 CarbonylContact O-C 3.59Å; L110-M155 VanDerWaalsContact O-CA 3.28Å; L110-M155 WeakPolarHBondContact O-CA 3.25Å; L110-L156 PolarHBondContact N-O 2.92Å; L110-L156 PolarHBondContact O-N 3.08Å; L110-M158 HydrophobicContact CB-CG 4.25Å; L110-Y166 HydrophobicContact CD2-CD1 4.33Å; L110-Y166 HydrophobicContact CD2-CG 3.9Å; L110-W183 HydrophobicContact CD1-CB 4.44Å; L110-W183 HydrophobicContact CD1-CD2 3.68Å; L110-W183 HydrophobicContact CD1-CE3 4.15Å; L110-W183 HydrophobicContact CD1-CG 3.8Å; L110-W183 HydrophobicContact CD2-CB 4.14Å; L110-W183 HydrophobicContact CD2-CD2 4.17Å; L110-W183 HydrophobicContact CD2-CE3 4.04Å; L110-W183 HydrophobicContact CD2-CG 4.22Å
111V97.9Very high91.7Very high21 Ų2154.9 Ų54.913%0.12729%0.294CS..EExtended strand (participates in β ladder)trans-108.7117-173.3-170.70000109.1I96 S97 L109 L153 M155I96-V111 WeakPolarHBondContact CA-O 3.3Å; S97-V111 PolarHBondContact N-O 2.88Å; S97-V111 WeakPolarHBondContact O-CB 3.47Å; S97-V111 PolarHBondContact O-N 2.8Å; L109-V111 HydrophobicContact CD2-CG2 3.62Å; V111-L153 HydrophobicContact CG1-CB 4.3Å; V111-L153 HydrophobicContact CG1-CD2 4.47Å; V111-M155 HydrophobicContact CG1-CG 4.19Å; V111-M155 HydrophobicContact CG2-CG 4.2Å
112C98.5Very high92.5Very high0 Ų050 Ų500%026%0.262CS..EExtended strand (participates in β ladder)trans-91.5105.7165.9-176.70000108.6T95 W126 V154 C168T95-C112 CarbonylContact O-C 3.55Å; T95-C112 WeakPolarHBondContact O-CA 3.46Å; C112-W126 HydrophobicContact CB-CH2 3.99Å; C112-W126 HydrophobicContact CB-CZ2 3.43Å; C112-W126 VanDerWaalsContact CB-CZ2 3.43Å; C112-V154 WeakPolarHBondContact CB-O 3.07Å; C112-V154 PolarHBondContact N-O 3.11Å; C112-V154 PolarHBondContact O-N 2.94Å; C112-C168 HydrophobicContact CB-CB 3.63Å; C112-C168 WeakPolarHBondContact CB-SG 3.37Å; C112-C168 WeakPolarHBondContact SG-CB 3.22Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 2.91Å
113S98.6Very high93.6Very high22 Ų2250 Ų5015%0.15426%0.261CS..EExtended strand (participates in β ladder)trans-91.3114.7177.3-57.40000109V94 T95 L153V94-S113 WeakPolarHBondContact CA-O 3.28Å; T95-S113 PolarHBondContact N-O 3.02Å; T95-S113 PolarHBondContact O-N 3.38Å; T95-S113 WeakPolarHBondContact OG1-CB 3.12Å; S113-L153 WeakPolarHBondContact OG-CD2 3.35Å
114V98.8Very high94.6Very high0 Ų049.1 Ų49.10%025%0.251CS..EExtended strand (participates in β ladder)trans-113.9109.1179.9-171.10000108.1P92 T93 V94 F117 I122 V124 Q151 I152 V170P92-V114 HydrophobicContact CB-CG1 3.49Å; P92-V114 VanDerWaalsContact CB-CG1 3.49Å; P92-V114 HydrophobicContact CG-CG1 4.31Å; T93-V114 WeakPolarHBondContact O-CA 3.35Å; V94-V114 HydrophobicContact CG1-CG2 4.47Å; V94-V114 HydrophobicContact CG2-CG1 4.33Å; V114-F117 HydrophobicContact CB-CE1 4.44Å; V114-F117 HydrophobicContact CG1-CD1 3.97Å; V114-F117 HydrophobicContact CG1-CE1 3.98Å; V114-F117 WeakPolarHBondContact O-CE1 3.37Å; V114-I122 HydrophobicContact CG1-CD1 3.49Å; V114-I122 VanDerWaalsContact CG1-CD1 3.49Å; V114-V124 HydrophobicContact CG2-CG1 4.38Å; V114-V124 HydrophobicContact CG2-CG2 4.05Å; V114-Q151 CarbonylContact O-C 3.58Å; V114-Q151 VanDerWaalsContact O-CA 3.28Å; V114-Q151 WeakPolarHBondContact O-CA 3.47Å; V114-I152 HydrophobicContact CB-CG2 3.94Å; V114-I152 PolarHBondContact N-O 3.14Å; V114-I152 PolarHBondContact O-N 2.85Å; V114-V170 HydrophobicContact CG1-CG1 4.1Å; V114-V170 HydrophobicContact CG2-CG2 3.88Å
115T98.7Very high95.6Very high29 Ų2947.5 Ų47.518%0.17824%0.239CC..EExtended strand (participates in β ladder)trans-123.8163-168.668.30000112.8P92 T93 F117 Q151P92-T115 VanDerWaalsContact CA-O 3.32Å; P92-T115 WeakPolarHBondContact CA-O 3.41Å; T93-T115 PolarHBondContact N-O 2.94Å; T93-T115 PolarHBondContact O-N 2.86Å; T115-F117 VanDerWaalsContact C-N 3.3Å; T115-F117 PolarHBondContact O-N 2.83Å; T115-Q151 HydrophobicContact CG2-CB 4.22Å
116D98.2Very high96.4Very high72 Ų7242 Ų4239%0.38521%0.21SC..EExtended strand (participates in β ladder)trans61.827.6165.6-48.2-51.8000115.8V90 F150V90-D116 VanDerWaalsContact CG1-O 3.26Å; V90-D116 WeakPolarHBondContact CG1-O 3.04Å; D116-F150 PolarHBondContact N-O 3.19Å; D116-F150 VanDerWaalsContact N-O 3.07Å
117F98.6Very high97.1Very high0 Ų037.9 Ų37.90%019%0.19CC..EExtended strand (participates in β ladder)trans-102158.4-17765-89.6000114.2V90 P92 V114 T115 P119 I122 L142 T149 F150 I152 H172V90-F117 WeakPolarHBondContact O-CA 2.88Å; P92-F117 HydrophobicContact CB-CB 3.78Å; P92-F117 HydrophobicContact CB-CD1 4.13Å; P92-F117 HydrophobicContact CB-CG 4.25Å; P92-F117 HydrophobicContact CG-CB 4.44Å; V114-F117 HydrophobicContact CB-CE1 4.44Å; V114-F117 HydrophobicContact CG1-CD1 3.97Å; V114-F117 HydrophobicContact CG1-CE1 3.98Å; V114-F117 WeakPolarHBondContact O-CE1 3.37Å; T115-F117 VanDerWaalsContact C-N 3.3Å; T115-F117 PolarHBondContact O-N 2.83Å; F117-P119 WeakPolarHBondContact CD2-O 3.32Å; F117-I122 HydrophobicContact CD1-CD1 3.97Å; F117-I122 HydrophobicContact CD2-CB 4.48Å; F117-I122 HydrophobicContact CD2-CD1 3.9Å; F117-I122 HydrophobicContact CE1-CD1 3.76Å; F117-I122 HydrophobicContact CE2-CB 3.82Å; F117-I122 HydrophobicContact CE2-CD1 3.71Å; F117-I122 HydrophobicContact CE2-CG1 4.37Å; F117-I122 HydrophobicContact CE2-CG2 3.88Å; F117-I122 HydrophobicContact CG-CD1 4.03Å; F117-I122 HydrophobicContact CZ-CB 4.15Å; F117-I122 HydrophobicContact CZ-CD1 3.64Å; F117-I122 HydrophobicContact CZ-CG2 3.79Å; F117-L142 HydrophobicContact CE2-CD1 4.08Å; F117-L142 HydrophobicContact CZ-CD1 3.66Å; F117-T149 CarbonylContact O-C 3.49Å; F117-T149 WeakPolarHBondContact O-CA 3.23Å; F117-F150 VanDerWaalsContact CD1-O 3.27Å; F117-F150 WeakPolarHBondContact CD1-O 3.28Å; F117-F150 HydrophobicContact CD2-CB 4.16Å; F117-F150 HydrophobicContact CE1-CB 4.28Å; F117-F150 WeakPolarHBondContact CE1-O 3.46Å; F117-F150 HydrophobicContact CE2-CB 3.75Å; F117-F150 HydrophobicContact CZ-CB 3.81Å; F117-F150 PolarHBondContact N-O 3.36Å; F117-F150 PolarHBondContact O-N 3.36Å; F117-I152 HydrophobicContact CE1-CG2 4.09Å; F117-I152 HydrophobicContact CZ-CG2 4.06Å; F117-H172 AromaticContact CD2-CD2 3.85Å; F117-H172 AromaticContact CD2-NE2 3.68Å
118Y98.1Very high97.5Very high31 Ų3135.8 Ų35.812%0.12218%0.177CC..BIsolated β-bridgetrans-155.1138.3171.8-174.7-83.5000111R88 R89 V90 W148 F150 H172R88-Y118 HydrophobicContact CB-CD1 3.95Å; R88-Y118 HydrophobicContact CB-CE1 3.88Å; R88-Y118 HydrophobicContact CG-CD1 3.78Å; R88-Y118 HydrophobicContact CG-CE1 4.16Å; R88-Y118 WeakPolarHBondContact O-CD1 3.43Å; R89-Y118 CarbonylContact C-O 3.51Å; R89-Y118 WeakPolarHBondContact CA-O 3.48Å; V90-Y118 PolarHBondContact N-O 2.92Å; V90-Y118 PolarHBondContact O-N 3.36Å; V90-Y118 VanDerWaalsContact O-N 3.13Å; Y118-W148 WeakPolarHBondContact CB-O 3.4Å; Y118-W148 WeakPolarHBondContact CD2-O 3.22Å; Y118-W148 HydrophobicContact CE2-CE3 4.11Å; Y118-F150 HydrophobicContact CD2-CD2 4.02Å; Y118-F150 AromaticContact CD2-CE2 3.62Å; Y118-F150 HydrophobicContact CD2-CE2 3.62Å; Y118-F150 AromaticContact CE2-CE2 3.88Å; Y118-F150 HydrophobicContact CE2-CE2 3.88Å; Y118-H172 VanDerWaalsContact C-CE1 3.45Å; Y118-H172 PolarHBondContact O-CE1 2.95Å
119P97.4Very high97.8Very high28 Ų2838.5 Ų38.518%0.18219%0.192CC..SBendcis-75.5176.35.133.3-38.7000113.6F117 Q121 H172F117-P119 WeakPolarHBondContact CD2-O 3.32Å; P119-Q121 PolarHBondContact O-N 3.46Å; P119-H172 PolarHBondContact O-NE2 3.33Å
120G97.3Very high97.8Very high15 Ų1543.5 Ų43.516%0.15522%0.218CC..SBendtrans-70.1-11.9-177.400000115.7I122 L142 F150G120-I122 PolarHBondContact O-N 3.33Å; G120-L142 WeakPolarHBondContact O-CD2 3.36Å; G120-F150 VanDerWaalsContact CA-CD2 3.48Å
121Q97.2Very high97.9Very high151 Ų15150 Ų5071%0.70625%0.249SC*.  trans-73.4115.2177.1-179.8-175.5-1.400109.7P119 H172 P173P119-Q121 PolarHBondContact O-N 3.46Å; Q121-H172 PolarHBondContact O-CD2 2.84Å; Q121-P173 WeakPolarHBondContact O-CD 3.5Å
122I98.5Very high97.9Very high35 Ų3553.5 Ų53.518%0.17926%0.264CS..  trans-143.6154.3-178-164.9161.2000110.2V114 F117 G120 V124 I152 V170 E171 H172V114-I122 HydrophobicContact CG1-CD1 3.49Å; V114-I122 VanDerWaalsContact CG1-CD1 3.49Å; F117-I122 HydrophobicContact CD1-CD1 3.97Å; F117-I122 HydrophobicContact CD2-CB 4.48Å; F117-I122 HydrophobicContact CD2-CD1 3.9Å; F117-I122 HydrophobicContact CE1-CD1 3.76Å; F117-I122 HydrophobicContact CE2-CB 3.82Å; F117-I122 HydrophobicContact CE2-CD1 3.71Å; F117-I122 HydrophobicContact CE2-CG1 4.37Å; F117-I122 HydrophobicContact CE2-CG2 3.88Å; F117-I122 HydrophobicContact CG-CD1 4.03Å; F117-I122 HydrophobicContact CZ-CB 4.15Å; F117-I122 HydrophobicContact CZ-CD1 3.64Å; F117-I122 HydrophobicContact CZ-CG2 3.79Å; G120-I122 PolarHBondContact O-N 3.33Å; I122-V124 HydrophobicContact CD1-CG2 4.36Å; I122-V124 HydrophobicContact CG1-CG2 4.15Å; I122-I152 HydrophobicContact CG2-CG2 4.19Å; I122-V170 HydrophobicContact CD1-CG1 3.85Å; I122-V170 HydrophobicContact CG1-CG1 4.12Å; I122-E171 WeakPolarHBondContact CG1-O 3.47Å; I122-H172 HydrophobicContact CD1-CB 4.46Å; I122-H172 HydrophobicContact CG1-CB 4.26Å
123K98.6Very high97.8Very high100 Ų10055.6 Ų55.644%0.43527%0.273SS..EExtended strand (participates in β ladder)trans-129.5124.6170.9-177.5-177.1170.7-157.90109.2E171K123-E171 HydrophobicContact CB-CB 4.25Å; K123-E171 WeakPolarHBondContact CD-OE2 3.43Å; K123-E171 PolarHBondContact N-O 3.01Å; K123-E171 IonicContact NZ-OE1 3.46Å; K123-E171 IonicContact NZ-OE2 2.82Å; K123-E171 PolarHBondContact NZ-OE2 3.11Å; K123-E171 PolarHBondContact O-N 2.03Å
124V98.7Very high97.7Very high26 Ų2659.7 Ų59.716%0.15830%0.298CS..EExtended strand (participates in β ladder)trans-124.8131-177.7-176.80000107.7V114 I122 I152 V154 C168 H169 V170V114-V124 HydrophobicContact CG2-CG1 4.38Å; V114-V124 HydrophobicContact CG2-CG2 4.05Å; I122-V124 HydrophobicContact CD1-CG2 4.36Å; I122-V124 HydrophobicContact CG1-CG2 4.15Å; V124-I152 HydrophobicContact CG2-CG2 4.32Å; V124-V154 HydrophobicContact CB-CB 4.4Å; V124-V154 HydrophobicContact CB-CG2 3.78Å; V124-V154 HydrophobicContact CG1-CB 3.8Å; V124-V154 HydrophobicContact CG1-CG1 4.18Å; V124-V154 HydrophobicContact CG1-CG2 3.68Å; V124-V154 HydrophobicContact CG2-CG2 4.21Å; V124-C168 VanDerWaalsContact CG1-SG 3.59Å; V124-H169 WeakPolarHBondContact CA-O 3.36Å; V124-V170 HydrophobicContact CG1-CG2 4.24Å; V124-V170 HydrophobicContact CG2-CG1 4.47Å; V124-V170 HydrophobicContact CG2-CG2 4.3Å
125R98.6Very high97.6Very high51 Ų5163.1 Ų63.119%0.19233%0.326CS..EExtended strand (participates in β ladder)trans-132.3149.7-178.1-68.2-173.8-79.1158.52.3110.3F127 E132 H169 E171R125-F127 HydrophobicContact CB-CD2 4.47Å; R125-F127 HydrophobicContact CB-CE2 3.8Å; R125-E132 WeakPolarHBondContact CD-OE1 3.43Å; R125-E132 IonicContact CZ-OE2 3.65Å; R125-E132 IonicContact NH1-OE2 3.67Å; R125-E132 PolarHBondContact NH1-OE2 2.74Å; R125-H169 HydrophobicContact CB-CB 4.42Å; R125-H169 PolarHBondContact N-O 3.43Å; R125-H169 PolarHBondContact NH2-CE1 3.34Å; R125-H169 PolarHBondContact O-N 3.48Å; R125-E171 IonicContact CZ-OE1 3.92Å; R125-E171 IonicContact NE-OE1 3.88Å; R125-E171 IonicContact NH2-OE1 3.42Å; R125-E171 PolarHBondContact NH2-OE1 3.46Å
126W98.6Very high97.4Very high2 Ų263.1 Ų63.11%0.00833%0.332CS..EExtended strand (participates in β ladder)trans-104.3143.3172.2-83.6109.7000110.3I96 L110 C112 E132 E133 V137 V154 L156 T167 C168I96-W126 HydrophobicContact CD1-CH2 3.86Å; I96-W126 HydrophobicContact CD1-CZ3 3.9Å; I96-W126 HydrophobicContact CG1-CH2 4.05Å; I96-W126 HydrophobicContact CG2-CH2 3.89Å; L110-W126 HydrophobicContact CB-CH2 4.22Å; L110-W126 HydrophobicContact CB-CZ2 4.39Å; L110-W126 HydrophobicContact CD2-CH2 3.47Å; L110-W126 VanDerWaalsContact CD2-CH2 3.47Å; L110-W126 HydrophobicContact CD2-CZ2 4.39Å; L110-W126 HydrophobicContact CD2-CZ3 3.56Å; L110-W126 HydrophobicContact CG-CH2 3.64Å; L110-W126 HydrophobicContact CG-CZ2 4.24Å; L110-W126 HydrophobicContact CG-CZ3 4.26Å; C112-W126 HydrophobicContact CB-CH2 3.99Å; C112-W126 HydrophobicContact CB-CZ2 3.43Å; C112-W126 VanDerWaalsContact CB-CZ2 3.43Å; W126-E132 WeakPolarHBondContact O-CA 3.27Å; W126-E133 HydrophobicContact CB-CB 4.35Å; W126-E133 PolarHBondContact O-N 2.66Å; W126-V137 HydrophobicContact CB-CG2 4.24Å; W126-V137 HydrophobicContact CG-CG2 4.47Å; W126-V154 PolarHBondContact NE1-O 2.76Å; W126-V154 VanDerWaalsContact NE1-O 3.14Å; W126-L156 HydrophobicContact CB-CD2 4.19Å; W126-L156 HydrophobicContact CD2-CB 3.96Å; W126-L156 HydrophobicContact CD2-CD2 4.1Å; W126-L156 HydrophobicContact CE3-CD2 4.2Å; W126-L156 HydrophobicContact CG-CB 3.92Å; W126-L156 HydrophobicContact CG-CD2 4.13Å; W126-L156 HydrophobicContact CG-CG 4.47Å; W126-L156 HydrophobicContact CZ2-CB 4.44Å; W126-T167 CarbonylContact C-O 3.57Å; W126-T167 WeakPolarHBondContact CA-O 3.42Å; W126-C168 HydrophobicContact CE3-CB 4.3Å; W126-C168 HydrophobicContact CH2-CB 4.07Å; W126-C168 HydrophobicContact CZ2-CB 4.44Å; W126-C168 HydrophobicContact CZ3-CB 3.99Å
127F98.4Very high97.4Very high37 Ų3762.1 Ų62.116%0.16233%0.328CS..EExtended strand (participates in β ladder)trans-129.5146.7170.6-66.4-104.6000109R125 Q131 E132 Y166 T167 H169R125-F127 HydrophobicContact CB-CD2 4.47Å; R125-F127 HydrophobicContact CB-CE2 3.8Å; F127-Q131 CarbonylContact C-O 3.51Å; F127-Q131 WeakPolarHBondContact CA-O 3.25Å; F127-E132 HydrophobicContact CD1-CB 3.98Å; F127-E132 HydrophobicContact CE1-CB 3.63Å; F127-E132 HydrophobicContact CE1-CG 4.2Å; F127-E132 HydrophobicContact CE2-CG 4.47Å; F127-E132 HydrophobicContact CZ-CB 4.03Å; F127-E132 HydrophobicContact CZ-CG 4.09Å; F127-Y166 CarbonylContact O-C 3.58Å; F127-Y166 WeakPolarHBondContact O-CA 3.25Å; F127-T167 PolarHBondContact N-O 3.39Å; F127-T167 PolarHBondContact O-N 2.86Å; F127-H169 HydrophobicContact CD2-CB 3.94Å; F127-H169 HydrophobicContact CE2-CB 3.68Å
128R97.1Very high97.3Very high80 Ų8065.8 Ų65.830%0.30235%0.35SS..EExtended strand (participates in β ladder)trans-127120.6168.3-175.7178.263.599.73.6108.1D130 Q131 E133 D164 V165 Y166R128-D130 VanDerWaalsContact C-N 3.27Å; R128-D130 PolarHBondContact O-N 3.42Å; R128-Q131 PolarHBondContact N-O 2.87Å; R128-Q131 PolarHBondContact O-N 3.15Å; R128-E133 HydrophobicContact CB-CG 3.6Å; R128-E133 IonicContact CZ-OE1 2.64Å; R128-E133 IonicContact NE-OE1 3.41Å; R128-E133 PolarHBondContact NE-OE1 3.04Å; R128-E133 IonicContact NH2-OE1 3.16Å; R128-E133 PolarHBondContact NH2-OE1 3.36Å; R128-E133 VanDerWaalsContact NH2-OE1 3.16Å; R128-D164 IonicContact NH1-OD1 3.4Å; R128-D164 PolarHBondContact NH1-OD1 3.42Å; R128-V165 WeakPolarHBondContact CA-O 3.35Å; R128-Y166 HydrophobicContact CB-CD1 4.21Å; R128-Y166 HydrophobicContact CB-CE1 4.21Å; R128-Y166 VanDerWaalsContact CD-CE1 3.49Å; R128-Y166 HydrophobicContact CG-CD1 4.11Å; R128-Y166 HydrophobicContact CG-CE1 3.78Å
129N96.1Very high97.3Very high69 Ų6967.7 Ų67.737%0.36937%0.368SS..THydrogen-bonded Turntrans49.449.6-176.5-52.1-37.7000111.8Q131 D164 V165N129-Q131 PolarHBondContact O-N 2.8Å; N129-Q131 VanDerWaalsContact O-N 3.12Å; N129-D164 PolarHBondContact ND2-OD1 3.42Å; N129-D164 VanDerWaalsContact ND2-OD1 3.11Å; N129-D164 WeakPolarHBondContact OD1-CA 3.31Å; N129-V165 PolarHBondContact N-O 3.14Å; N129-V165 PolarHBondContact OD1-N 3.4Å
130D94.9Very high97.3Very high143 Ų14367.9 Ų67.977%0.76537%0.369SS*.THydrogen-bonded Turntrans63.86.6-178.1-55.7-49.7000116.8R128R128-D130 VanDerWaalsContact C-N 3.27Å; R128-D130 PolarHBondContact O-N 3.42Å
131Q97.1Very high97.3Very high139 Ų13972.4 Ų72.465%0.6540%0.396SS*.EExtended strand (participates in β ladder)trans-100.8128.8173.7-62-169.6-8.300110.6F127 R128 N129 E133F127-Q131 CarbonylContact C-O 3.51Å; F127-Q131 WeakPolarHBondContact CA-O 3.25Å; R128-Q131 PolarHBondContact N-O 2.87Å; R128-Q131 PolarHBondContact O-N 3.15Å; N129-Q131 PolarHBondContact O-N 2.8Å; N129-Q131 VanDerWaalsContact O-N 3.12Å; Q131-E133 PolarHBondContact O-N 3.38Å
132E97.8Very high97.4Very high93 Ų9369 Ų6944%0.43538%0.382SS..EExtended strand (participates in β ladder)trans-64.7121.4-179.8-170.2168.8159.400110.3R125 W126 F127 T134R125-E132 WeakPolarHBondContact CD-OE1 3.43Å; R125-E132 IonicContact CZ-OE2 3.65Å; R125-E132 IonicContact NH1-OE2 3.67Å; R125-E132 PolarHBondContact NH1-OE2 2.74Å; W126-E132 WeakPolarHBondContact O-CA 3.27Å; F127-E132 HydrophobicContact CD1-CB 3.98Å; F127-E132 HydrophobicContact CE1-CB 3.63Å; F127-E132 HydrophobicContact CE1-CG 4.2Å; F127-E132 HydrophobicContact CE2-CG 4.47Å; F127-E132 HydrophobicContact CZ-CB 4.03Å; F127-E132 HydrophobicContact CZ-CG 4.09Å; E132-T134 HydrophobicContact CG-CG2 4.34Å
133E97.1Very high97.4Very high44 Ų4470.3 Ų70.321%0.20639%0.388CS..EExtended strand (participates in β ladder)trans-97.6121.5177.3-69.1-70.5-17600108.9W126 R128 Q131 V137 L156W126-E133 HydrophobicContact CB-CB 4.35Å; W126-E133 PolarHBondContact O-N 2.66Å; R128-E133 HydrophobicContact CB-CG 3.6Å; R128-E133 IonicContact CZ-OE1 2.64Å; R128-E133 IonicContact NE-OE1 3.41Å; R128-E133 PolarHBondContact NE-OE1 3.04Å; R128-E133 IonicContact NH2-OE1 3.16Å; R128-E133 PolarHBondContact NH2-OE1 3.36Å; R128-E133 VanDerWaalsContact NH2-OE1 3.16Å; Q131-E133 PolarHBondContact O-N 3.38Å; E133-V137 WeakPolarHBondContact O-CG2 3.33Å; E133-L156 HydrophobicContact CB-CD1 4.15Å
134T96.9Very high97.3Very high108 Ų10873.9 Ų73.966%0.66340%0.399SS*.  trans-118.3-24.6177.455.60000112.3E132E132-T134 HydrophobicContact CG-CG2 4.34Å
135A96.1Very high97.3Very high72 Ų7275.1 Ų75.160%0.59541%0.405SS*.THydrogen-bonded Turntrans-72.9138.9172.800000110V137A135-V137 PolarHBondContact O-N 3.07Å
136G94.1Very high97.2Very high29 Ų2976 Ų7630%0.29943%0.429SS..THydrogen-bonded Turntrans71.86.1-179.200000114.7E157G136-E157 PolarHBondContact O-N 3.38Å
137V97.8Very high97.1Very high52 Ų5280.2 Ų80.232%0.31545%0.452SS..EExtended strand (participates in β ladder)trans-85.2124.9174.7-1800000110.5W126 E133 A135 V154 M155 L156W126-V137 HydrophobicContact CB-CG2 4.24Å; W126-V137 HydrophobicContact CG-CG2 4.47Å; E133-V137 WeakPolarHBondContact O-CG2 3.33Å; A135-V137 PolarHBondContact O-N 3.07Å; V137-V154 HydrophobicContact CG1-CG1 3.68Å; V137-M155 CarbonylContact C-O 3.59Å; V137-M155 VanDerWaalsContact CA-O 3.26Å; V137-M155 WeakPolarHBondContact CA-O 3.48Å; V137-L156 HydrophobicContact CG2-CD1 3.72Å
138V97.3Very high96.9Very high76 Ų7685 Ų8546%0.46147%0.47SS..EExtended strand (participates in β ladder)trans-129.4139.4177.1-177.30000109.2M155V138-M155 HydrophobicContact CG1-CE 4.3Å; V138-M155 PolarHBondContact N-O 3.31Å; V138-M155 WeakPolarHBondContact O-CB 3.44Å; V138-M155 PolarHBondContact O-N 3.08Å
139S97.6Very high97Very high72 Ų7281.8 Ų81.850%0.50346%0.459SS..EExtended strand (participates in β ladder)trans-122150.8176.261.60000112.2L153S139-L153 VanDerWaalsContact CA-O 3.32Å; S139-L153 WeakPolarHBondContact CA-O 3.22Å
140T97.6Very high97.1Very high32 Ų3279.2 Ų79.220%0.19644%0.444CS..PPolyproline II helixtrans-69.1159.2163.861.50000109.9L153 M155T140-L153 HydrophobicContact CG2-CB 3.87Å; T140-L153 HydrophobicContact CG2-CD1 4.26Å; T140-L153 HydrophobicContact CG2-CG 4.27Å; T140-L153 PolarHBondContact N-O 3Å; T140-L153 PolarHBondContact OG1-N 2.96Å; T140-L153 VanDerWaalsContact OG1-N 3.12Å; T140-M155 HydrophobicContact CG2-CE 4.21Å
141P98.1Very high97.3Very high110 Ų11075.2 Ų75.271%0.71442%0.421SS*.PPolyproline II helixtrans-52.9154.6157.7-21.733.5000110.3I143P141-I143 PolarHBondContact O-N 3.4Å
142L98Very high97.3Very high78 Ų7869.6 Ų69.641%0.40840%0.395SS..PPolyproline II helixtrans-63.3122.2171.4-174.972.5000109.5F117 G120 F150 I152F117-L142 HydrophobicContact CE2-CD1 4.08Å; F117-L142 HydrophobicContact CZ-CD1 3.66Å; G120-L142 WeakPolarHBondContact O-CD2 3.36Å; L142-F150 HydrophobicContact CD1-CB 3.99Å; L142-F150 HydrophobicContact CD1-CD1 4.29Å; L142-F150 HydrophobicContact CD1-CG 4.42Å; L142-F150 HydrophobicContact CD2-CD1 3.63Å; L142-F150 HydrophobicContact CD2-CE1 3.92Å; L142-F150 HydrophobicContact CD2-CG 4.26Å; L142-F150 HydrophobicContact CG-CB 4.38Å; L142-F150 HydrophobicContact CG-CD1 3.76Å; L142-F150 HydrophobicContact CG-CE1 4.45Å; L142-F150 HydrophobicContact CG-CG 4.36Å; L142-I152 HydrophobicContact CD1-CB 4.39Å
143I98.4Very high97.4Very high63 Ų6367.5 Ų67.532%0.32339%0.387SS..EExtended strand (participates in β ladder)trans-95.7131.7-177.1-61.5160.3000108.8P141 F150 Q151P141-I143 PolarHBondContact O-N 3.4Å; I143-F150 VanDerWaalsContact O-CA 3.23Å; I143-F150 WeakPolarHBondContact O-CA 3.43Å; I143-F150 WeakPolarHBondContact O-CD1 3.26Å; I143-Q151 HydrophobicContact CB-CG 3.57Å; I143-Q151 HydrophobicContact CD1-CG 4Å; I143-Q151 HydrophobicContact CG1-CG 4.37Å; I143-Q151 HydrophobicContact CG2-CG 3.76Å; I143-Q151 PolarHBondContact N-O 3.43Å; I143-Q151 PolarHBondContact O-N 3.39Å
144R97.9Very high97.4Very high176 Ų17665.7 Ų65.766%0.66438%0.379SS*.EExtended strand (participates in β ladder)trans-98.8120.3174-176.6-175.3-64.5-90.1-0.1109.3G146 F150R144-G146 PolarHBondContact O-N 3.09Å; R144-F150 HydrophobicContact CB-CD1 4.26Å; R144-F150 HydrophobicContact CB-CE1 4.09Å; R144-F150 HydrophobicContact CG-CE1 4.2Å
145N97.4Very high97.5Very high52 Ų5262.5 Ų62.528%0.27836%0.357SS..  trans-78.2-20.1-173.9-66.9-18.2000113.8D147 T149 Q151N145-D147 VanDerWaalsContact CB-OD1 3.25Å; N145-D147 WeakPolarHBondContact CB-OD1 3.03Å; N145-T149 PolarHBondContact N-O 2.97Å; N145-T149 VanDerWaalsContact N-O 3.13Å; N145-T149 PolarHBondContact ND2-OG1 3.29Å; N145-Q151 PolarHBondContact OD1-NE2 3.41Å
146G96.4Very high97.6Very high68 Ų6859.3 Ų59.370%0.70133%0.329SS*.SBendtrans91.5-2.1-178.400000114.5R144R144-G146 PolarHBondContact O-N 3.09Å
147D96.4Very high97.7Very high91 Ų9162.8 Ų62.849%0.48734%0.338SS..SBendtrans-116.122.6-178.966.9-8.4000112.9N145 T149N145-D147 VanDerWaalsContact CB-OD1 3.25Å; N145-D147 WeakPolarHBondContact CB-OD1 3.03Å; D147-T149 VanDerWaalsContact C-N 3.31Å; D147-T149 WeakPolarHBondContact OD1-CB 3.47Å; D147-T149 PolarHBondContact OD1-N 3.14Å; D147-T149 PolarHBondContact OD1-OG1 2.62Å; D147-T149 PolarHBondContact OD2-OG1 3.48Å
148W95.4Very high97.4Very high139 Ų13961 Ų6153%0.52733%0.326SS..SBendtrans67.723-172.9-57.880.2000115.2I85 Y118I85-W148 HydrophobicContact CD1-CH2 4.14Å; I85-W148 HydrophobicContact CG2-CE3 4.39Å; I85-W148 HydrophobicContact CG2-CH2 4.04Å; I85-W148 HydrophobicContact CG2-CZ3 3.51Å; Y118-W148 WeakPolarHBondContact CB-O 3.4Å; Y118-W148 WeakPolarHBondContact CD2-O 3.22Å; Y118-W148 HydrophobicContact CE2-CE3 4.11Å
149T98.1Very high97.2Very high12 Ų1260.3 Ų60.37%0.07432%0.322CS..  trans-119.6163.8166.670.30000111.9F117 N145 D147F117-T149 CarbonylContact O-C 3.49Å; F117-T149 WeakPolarHBondContact O-CA 3.23Å; N145-T149 PolarHBondContact N-O 2.97Å; N145-T149 VanDerWaalsContact N-O 3.13Å; N145-T149 PolarHBondContact ND2-OG1 3.29Å; D147-T149 VanDerWaalsContact C-N 3.31Å; D147-T149 WeakPolarHBondContact OD1-CB 3.47Å; D147-T149 PolarHBondContact OD1-N 3.14Å; D147-T149 PolarHBondContact OD1-OG1 2.62Å; D147-T149 PolarHBondContact OD2-OG1 3.48Å
150F98.6Very high96.8Very high15 Ų1557 Ų577%0.06630%0.299CS..EExtended strand (participates in β ladder)trans-124160.5175.7-64.2-89.4000110.5D116 F117 Y118 G120 L142 I143 R144D116-F150 PolarHBondContact N-O 3.19Å; D116-F150 VanDerWaalsContact N-O 3.07Å; F117-F150 VanDerWaalsContact CD1-O 3.27Å; F117-F150 WeakPolarHBondContact CD1-O 3.28Å; F117-F150 HydrophobicContact CD2-CB 4.16Å; F117-F150 HydrophobicContact CE1-CB 4.28Å; F117-F150 WeakPolarHBondContact CE1-O 3.46Å; F117-F150 HydrophobicContact CE2-CB 3.75Å; F117-F150 HydrophobicContact CZ-CB 3.81Å; F117-F150 PolarHBondContact N-O 3.36Å; F117-F150 PolarHBondContact O-N 3.36Å; Y118-F150 HydrophobicContact CD2-CD2 4.02Å; Y118-F150 AromaticContact CD2-CE2 3.62Å; Y118-F150 HydrophobicContact CD2-CE2 3.62Å; Y118-F150 AromaticContact CE2-CE2 3.88Å; Y118-F150 HydrophobicContact CE2-CE2 3.88Å; G120-F150 VanDerWaalsContact CA-CD2 3.48Å; L142-F150 HydrophobicContact CD1-CB 3.99Å; L142-F150 HydrophobicContact CD1-CD1 4.29Å; L142-F150 HydrophobicContact CD1-CG 4.42Å; L142-F150 HydrophobicContact CD2-CD1 3.63Å; L142-F150 HydrophobicContact CD2-CE1 3.92Å; L142-F150 HydrophobicContact CD2-CG 4.26Å; L142-F150 HydrophobicContact CG-CB 4.38Å; L142-F150 HydrophobicContact CG-CD1 3.76Å; L142-F150 HydrophobicContact CG-CE1 4.45Å; L142-F150 HydrophobicContact CG-CG 4.36Å; I143-F150 VanDerWaalsContact O-CA 3.23Å; I143-F150 WeakPolarHBondContact O-CA 3.43Å; I143-F150 WeakPolarHBondContact O-CD1 3.26Å; R144-F150 HydrophobicContact CB-CD1 4.26Å; R144-F150 HydrophobicContact CB-CE1 4.09Å; R144-F150 HydrophobicContact CG-CE1 4.2Å
151Q98.6Very high96.5Very high59 Ų5961 Ų6128%0.27632%0.316SS..EExtended strand (participates in β ladder)trans-140.9154.416964.7-178.5-53.700110.7V114 T115 I143 N145V114-Q151 CarbonylContact O-C 3.58Å; V114-Q151 VanDerWaalsContact O-CA 3.28Å; V114-Q151 WeakPolarHBondContact O-CA 3.47Å; T115-Q151 HydrophobicContact CG2-CB 4.22Å; I143-Q151 HydrophobicContact CB-CG 3.57Å; I143-Q151 HydrophobicContact CD1-CG 4Å; I143-Q151 HydrophobicContact CG1-CG 4.37Å; I143-Q151 HydrophobicContact CG2-CG 3.76Å; I143-Q151 PolarHBondContact N-O 3.43Å; I143-Q151 PolarHBondContact O-N 3.39Å; N145-Q151 PolarHBondContact OD1-NE2 3.41Å
152I98.7Very high96.2Very high21 Ų2167 Ų6711%0.10832%0.324CS..EExtended strand (participates in β ladder)trans-147.3141.3173.9-170.2170000109.3V114 F117 I122 V124 L142 V154V114-I152 HydrophobicContact CB-CG2 3.94Å; V114-I152 PolarHBondContact N-O 3.14Å; V114-I152 PolarHBondContact O-N 2.85Å; F117-I152 HydrophobicContact CE1-CG2 4.09Å; F117-I152 HydrophobicContact CZ-CG2 4.06Å; I122-I152 HydrophobicContact CG2-CG2 4.19Å; V124-I152 HydrophobicContact CG2-CG2 4.32Å; L142-I152 HydrophobicContact CD1-CB 4.39Å; I152-V154 HydrophobicContact CD1-CG2 4.32Å; I152-V154 HydrophobicContact CG1-CG2 4.21Å
153L98.3Very high95.9Very high49 Ų4966.3 Ų66.326%0.25734%0.336SS..EExtended strand (participates in β ladder)trans-108.2127.2171.6-51.8178.6000108.4V111 S113 S139 T140V111-L153 HydrophobicContact CG1-CB 4.3Å; V111-L153 HydrophobicContact CG1-CD2 4.47Å; S113-L153 WeakPolarHBondContact OG-CD2 3.35Å; S139-L153 VanDerWaalsContact CA-O 3.32Å; S139-L153 WeakPolarHBondContact CA-O 3.22Å; T140-L153 HydrophobicContact CG2-CB 3.87Å; T140-L153 HydrophobicContact CG2-CD1 4.26Å; T140-L153 HydrophobicContact CG2-CG 4.27Å; T140-L153 PolarHBondContact N-O 3Å; T140-L153 PolarHBondContact OG1-N 2.96Å; T140-L153 VanDerWaalsContact OG1-N 3.12Å
154V98.4Very high95.7Very high6 Ų664.5 Ų64.54%0.03633%0.327CS..EExtended strand (participates in β ladder)trans-119.9116.3176.1-173.70000109.1C112 V124 W126 V137 I152C112-V154 WeakPolarHBondContact CB-O 3.07Å; C112-V154 PolarHBondContact N-O 3.11Å; C112-V154 PolarHBondContact O-N 2.94Å; V124-V154 HydrophobicContact CB-CB 4.4Å; V124-V154 HydrophobicContact CB-CG2 3.78Å; V124-V154 HydrophobicContact CG1-CB 3.8Å; V124-V154 HydrophobicContact CG1-CG1 4.18Å; V124-V154 HydrophobicContact CG1-CG2 3.68Å; V124-V154 HydrophobicContact CG2-CG2 4.21Å; W126-V154 PolarHBondContact NE1-O 2.76Å; W126-V154 VanDerWaalsContact NE1-O 3.14Å; V137-V154 HydrophobicContact CG1-CG1 3.68Å; I152-V154 HydrophobicContact CD1-CG2 4.32Å; I152-V154 HydrophobicContact CG1-CG2 4.21Å
155M98Very high95.6Very high41 Ų4158.9 Ų58.920%0.20231%0.312CS..EExtended strand (participates in β ladder)trans-107.9138.9-168-67.9167.6-78.300109.6L109 L110 V111 V137 V138 T140L109-M155 HydrophobicContact CD1-CB 4.26Å; L109-M155 HydrophobicContact CD2-CB 3.43Å; L109-M155 VanDerWaalsContact CD2-CB 3.43Å; L109-M155 HydrophobicContact CD2-CG 3.5Å; L109-M155 VanDerWaalsContact CD2-CG 3.5Å; L109-M155 HydrophobicContact CD2-SD 4.04Å; L109-M155 HydrophobicContact CG-CB 4.04Å; L110-M155 CarbonylContact O-C 3.59Å; L110-M155 VanDerWaalsContact O-CA 3.28Å; L110-M155 WeakPolarHBondContact O-CA 3.25Å; V111-M155 HydrophobicContact CG1-CG 4.19Å; V111-M155 HydrophobicContact CG2-CG 4.2Å; V137-M155 CarbonylContact C-O 3.59Å; V137-M155 VanDerWaalsContact CA-O 3.26Å; V137-M155 WeakPolarHBondContact CA-O 3.48Å; V138-M155 HydrophobicContact CG1-CE 4.3Å; V138-M155 PolarHBondContact N-O 3.31Å; V138-M155 WeakPolarHBondContact O-CB 3.44Å; V138-M155 PolarHBondContact O-N 3.08Å; T140-M155 HydrophobicContact CG2-CE 4.21Å
156L97.9Very high95.6Very high4 Ų456.7 Ų56.72%0.02130%0.3CS..EExtended strand (participates in β ladder)trans-119.7120.8173.9175.167.5000109.4L109 L110 W126 E133 V137 Y166L109-L156 CarbonylContact C-O 3.59Å; L109-L156 WeakPolarHBondContact CA-O 3Å; L110-L156 PolarHBondContact N-O 2.92Å; L110-L156 PolarHBondContact O-N 3.08Å; W126-L156 HydrophobicContact CB-CD2 4.19Å; W126-L156 HydrophobicContact CD2-CB 3.96Å; W126-L156 HydrophobicContact CD2-CD2 4.1Å; W126-L156 HydrophobicContact CE3-CD2 4.2Å; W126-L156 HydrophobicContact CG-CB 3.92Å; W126-L156 HydrophobicContact CG-CD2 4.13Å; W126-L156 HydrophobicContact CG-CG 4.47Å; W126-L156 HydrophobicContact CZ2-CB 4.44Å; E133-L156 HydrophobicContact CB-CD1 4.15Å; V137-L156 HydrophobicContact CG2-CD1 3.72Å; L156-Y166 HydrophobicContact CD2-CD1 3.66Å; L156-Y166 HydrophobicContact CD2-CE1 3.98Å
157E96.4Very high95.7Very high103 Ų10354 Ų5448%0.48127%0.27SS..EExtended strand (participates in β ladder)trans-68.1128.3165.8-68.6-178.3-179.900110L109 G136L109-E157 HydrophobicContact CD1-CG 4.48Å; G136-E157 PolarHBondContact O-N 3.38Å
158M92.1Very high95.8Very high13 Ų1349.7 Ų49.76%0.06425%0.247CC..EExtended strand (participates in β ladder)trans-150.9161.5-174.258.88982.400112N108 L110 P160 Y166 W183N108-M158 HydrophobicContact CB-SD 3.99Å; N108-M158 PolarHBondContact N-O 3Å; N108-M158 PolarHBondContact O-N 3.19Å; L110-M158 HydrophobicContact CB-CG 4.25Å; M158-P160 HydrophobicContact CE-CB 3.53Å; M158-P160 HydrophobicContact CE-CG 3.99Å; M158-P160 HydrophobicContact SD-CB 4.04Å; M158-P160 WeakPolarHBondContact SD-CD 3.38Å; M158-P160 HydrophobicContact SD-CG 3.85Å; M158-Y166 HydrophobicContact CB-CE1 3.92Å; M158-Y166 HydrophobicContact CE-CD1 4.48Å; M158-Y166 HydrophobicContact CE-CD2 3.9Å; M158-Y166 HydrophobicContact CE-CE1 3.98Å; M158-Y166 HydrophobicContact CE-CE2 3.34Å; M158-Y166 HydrophobicContact CE-CG 4.45Å; M158-Y166 VanDerWaalsContact CE-CZ 3.4Å; M158-Y166 HydrophobicContact CG-CE1 4.46Å; M158-W183 HydrophobicContact CE-CE3 4.3Å; M158-W183 HydrophobicContact CE-CH2 4.05Å; M158-W183 HydrophobicContact CE-CZ3 3.56Å
159T93.1Very high95.9Very high62 Ų6244.4 Ų44.438%0.3823%0.228SC..  trans-13097.9169.8-61.80000106.2Q161T159-Q161 PolarHBondContact O-N 3.39Å
160P89.3Confident96Very high2 Ų243.9 Ų43.91%0.01323%0.225CC..  trans-65.4127.3-166.219.4-19.5000110.1L104 N105 H106 M158 W183L104-P160 HydrophobicContact CD2-CB 4.43Å; N105-P160 PolarHBondContact N-O 2.96Å; H106-P160 WeakPolarHBondContact O-CD 3.4Å; M158-P160 HydrophobicContact CE-CB 3.53Å; M158-P160 HydrophobicContact CE-CG 3.99Å; M158-P160 HydrophobicContact SD-CB 4.04Å; M158-P160 WeakPolarHBondContact SD-CD 3.38Å; M158-P160 HydrophobicContact SD-CG 3.85Å; P160-W183 HydrophobicContact CB-CH2 4.28Å; P160-W183 HydrophobicContact CB-CZ3 4.43Å
161Q91.3Very high96Very high117 Ų11746.1 Ų46.155%0.54724%0.236SC..  trans-104.8151.6167.8-58.9-171.57.900109.8T159 G163 D164T159-Q161 PolarHBondContact O-N 3.39Å; Q161-G163 PolarHBondContact O-N 2.98Å; Q161-G163 VanDerWaalsContact O-N 3.17Å; Q161-D164 WeakPolarHBondContact CB-OD2 3.49Å; Q161-D164 PolarHBondContact N-OD2 3.16Å; Q161-D164 PolarHBondContact O-N 2.84Å; Q161-D164 VanDerWaalsContact O-N 3.13Å
162R91.1Very high96Very high235 Ų23543.9 Ų43.989%0.88723%0.225SC*.THydrogen-bonded Turntrans-62.9122.1178.4-172.4179.1-173.9-175.71.9109.6
163G91.6Very high95.9Very high65 Ų6545.9 Ų45.967%0.6724%0.239SC*.THydrogen-bonded Turntrans95-2.5179.400000114.6Q161Q161-G163 PolarHBondContact O-N 2.98Å; Q161-G163 VanDerWaalsContact O-N 3.17Å
164D94.1Very high95.9Very high24 Ų2444.4 Ų44.413%0.12823%0.233CC..  trans-65139.2163.9-76.2-33.5000109.8R128 N129 Q161 Y166R128-D164 IonicContact NH1-OD1 3.4Å; R128-D164 PolarHBondContact NH1-OD1 3.42Å; N129-D164 PolarHBondContact ND2-OD1 3.42Å; N129-D164 VanDerWaalsContact ND2-OD1 3.11Å; N129-D164 WeakPolarHBondContact OD1-CA 3.31Å; Q161-D164 WeakPolarHBondContact CB-OD2 3.49Å; Q161-D164 PolarHBondContact N-OD2 3.16Å; Q161-D164 PolarHBondContact O-N 2.84Å; Q161-D164 VanDerWaalsContact O-N 3.13Å; D164-Y166 HydrophobicContact CB-CD2 4.13Å; D164-Y166 HydrophobicContact CB-CE2 3.37Å; D164-Y166 PolarHBondContact OD2-OH 3.26Å
165V96.4Very high95.9Very high59 Ų5945.5 Ų45.536%0.35824%0.239SC..  trans-118124.7168.7-179.70000108R128 N129 E182R128-V165 WeakPolarHBondContact CA-O 3.35Å; N129-V165 PolarHBondContact N-O 3.14Å; N129-V165 PolarHBondContact OD1-N 3.4Å; V165-E182 HydrophobicContact CG1-CB 4.36Å; V165-E182 HydrophobicContact CG1-CG 4.31Å
166Y97.2Very high95.9Very high6 Ų653.1 Ų53.12%0.02427%0.274CS..EExtended strand (participates in β ladder)trans-108.3128.6179.3-64.9-95.7000110L110 F127 R128 L156 M158 D164 E182 W183L110-Y166 HydrophobicContact CD2-CD1 4.33Å; L110-Y166 HydrophobicContact CD2-CG 3.9Å; F127-Y166 CarbonylContact O-C 3.58Å; F127-Y166 WeakPolarHBondContact O-CA 3.25Å; R128-Y166 HydrophobicContact CB-CD1 4.21Å; R128-Y166 HydrophobicContact CB-CE1 4.21Å; R128-Y166 VanDerWaalsContact CD-CE1 3.49Å; R128-Y166 HydrophobicContact CG-CD1 4.11Å; R128-Y166 HydrophobicContact CG-CE1 3.78Å; L156-Y166 HydrophobicContact CD2-CD1 3.66Å; L156-Y166 HydrophobicContact CD2-CE1 3.98Å; M158-Y166 HydrophobicContact CB-CE1 3.92Å; M158-Y166 HydrophobicContact CE-CD1 4.48Å; M158-Y166 HydrophobicContact CE-CD2 3.9Å; M158-Y166 HydrophobicContact CE-CE1 3.98Å; M158-Y166 HydrophobicContact CE-CE2 3.34Å; M158-Y166 HydrophobicContact CE-CG 4.45Å; M158-Y166 VanDerWaalsContact CE-CZ 3.4Å; M158-Y166 HydrophobicContact CG-CE1 4.46Å; D164-Y166 HydrophobicContact CB-CD2 4.13Å; D164-Y166 HydrophobicContact CB-CE2 3.37Å; D164-Y166 PolarHBondContact OD2-OH 3.26Å; Y166-E182 CarbonylContact O-C 3.54Å; Y166-E182 WeakPolarHBondContact O-CA 3.41Å; Y166-W183 AromaticContact CD2-CE3 3.66Å; Y166-W183 HydrophobicContact CD2-CE3 3.66Å; Y166-W183 AromaticContact CD2-CZ3 3.81Å; Y166-W183 HydrophobicContact CD2-CZ3 3.81Å; Y166-W183 HydrophobicContact CE2-CE3 4.37Å; Y166-W183 HydrophobicContact CE2-CZ3 4.06Å; Y166-W183 HydrophobicContact CG-CE3 4.35Å; Y166-W183 PolarHBondContact N-O 3.13Å; Y166-W183 PolarHBondContact O-N 3.1Å
167T98.4Very high95.8Very high11 Ų1156.8 Ų56.87%0.06730%0.3CS..EExtended strand (participates in β ladder)trans-121.5124.2-176.5-46.60000110.7W126 F127 T180 V181 E182W126-T167 CarbonylContact C-O 3.57Å; W126-T167 WeakPolarHBondContact CA-O 3.42Å; F127-T167 PolarHBondContact N-O 3.39Å; F127-T167 PolarHBondContact O-N 2.86Å; T167-T180 HydrophobicContact CG2-CG2 4.23Å; T167-V181 CarbonylContact C-O 3.6Å; T167-V181 WeakPolarHBondContact CA-O 3.47Å; T167-E182 HydrophobicContact CG2-CG 4.15Å
168C98.5Very high95.9Very high0 Ų054.8 Ų54.80%030%0.296CS..EExtended strand (participates in β ladder)trans-90.1119.3165.5-175.40000109.5I96 C112 V124 W126 T180 V181I96-C168 HydrophobicContact CD1-CB 3.63Å; I96-C168 HydrophobicContact CG1-CB 3.98Å; C112-C168 HydrophobicContact CB-CB 3.63Å; C112-C168 WeakPolarHBondContact CB-SG 3.37Å; C112-C168 WeakPolarHBondContact SG-CB 3.22Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 2.91Å; V124-C168 VanDerWaalsContact CG1-SG 3.59Å; W126-C168 HydrophobicContact CE3-CB 4.3Å; W126-C168 HydrophobicContact CH2-CB 4.07Å; W126-C168 HydrophobicContact CZ2-CB 4.44Å; W126-C168 HydrophobicContact CZ3-CB 3.99Å; C168-T180 WeakPolarHBondContact O-CA 3.36Å; C168-V181 PolarHBondContact N-O 3.45Å; C168-V181 PolarHBondContact O-N 3.45Å
169H98.6Very high96.2Very high29 Ų2956.3 Ų56.313%0.13430%0.304CS..EExtended strand (participates in β ladder)trans-110118.3-178.3-179.7-69.8000110.5V124 R125 F127 E171 P178 I179 T180V124-H169 WeakPolarHBondContact CA-O 3.36Å; R125-H169 HydrophobicContact CB-CB 4.42Å; R125-H169 PolarHBondContact N-O 3.43Å; R125-H169 PolarHBondContact NH2-CE1 3.34Å; R125-H169 PolarHBondContact O-N 3.48Å; F127-H169 HydrophobicContact CD2-CB 3.94Å; F127-H169 HydrophobicContact CE2-CB 3.68Å; H169-E171 IonicContact CE1-OE1 3.48Å; H169-E171 PolarHBondContact CE1-OE1 3.45Å; H169-E171 VanDerWaalsContact CE1-OE1 3.24Å; H169-E171 IonicContact ND1-OE1 2.87Å; H169-P178 WeakPolarHBondContact CE1-CB 3.47Å; H169-P178 WeakPolarHBondContact NE2-CB 3.14Å; H169-I179 CarbonylContact C-O 3.53Å; H169-I179 WeakPolarHBondContact CA-O 3.48Å; H169-T180 HydrophobicContact CB-CG2 4.4Å
170V98.8Very high96.5Very high0 Ų057.3 Ų57.30%031%0.31CS..EExtended strand (participates in β ladder)trans-117120.7-173.9-178.20000111P92 V94 V114 I122 V124 P178 I179P92-V170 HydrophobicContact CG-CG1 4.03Å; V94-V170 HydrophobicContact CG1-CG2 4.01Å; V94-V170 HydrophobicContact CG2-CB 4.19Å; V94-V170 HydrophobicContact CG2-CG1 4.43Å; V94-V170 HydrophobicContact CG2-CG2 3.79Å; V114-V170 HydrophobicContact CG1-CG1 4.1Å; V114-V170 HydrophobicContact CG2-CG2 3.88Å; I122-V170 HydrophobicContact CD1-CG1 3.85Å; I122-V170 HydrophobicContact CG1-CG1 4.12Å; V124-V170 HydrophobicContact CG1-CG2 4.24Å; V124-V170 HydrophobicContact CG2-CG1 4.47Å; V124-V170 HydrophobicContact CG2-CG2 4.3Å; V170-P178 VanDerWaalsContact O-CA 3.3Å; V170-P178 WeakPolarHBondContact O-CA 3.44Å; V170-P178 WeakPolarHBondContact O-CB 3.23Å; V170-I179 HydrophobicContact CB-CB 4.43Å; V170-I179 PolarHBondContact N-O 2.89Å; V170-I179 PolarHBondContact O-N 3.32Å
171E98.8Very high96.9Very high63 Ų6359.1 Ų59.129%0.29432%0.321SS..EExtended strand (participates in β ladder)trans-107.6130.2170.3-63.5169.6-164.600109.3I122 K123 R125 H169 P178I122-E171 WeakPolarHBondContact CG1-O 3.47Å; K123-E171 HydrophobicContact CB-CB 4.25Å; K123-E171 WeakPolarHBondContact CD-OE2 3.43Å; K123-E171 PolarHBondContact N-O 3.01Å; K123-E171 IonicContact NZ-OE1 3.46Å; K123-E171 IonicContact NZ-OE2 2.82Å; K123-E171 PolarHBondContact NZ-OE2 3.11Å; K123-E171 PolarHBondContact O-N 2.03Å; R125-E171 IonicContact CZ-OE1 3.92Å; R125-E171 IonicContact NE-OE1 3.88Å; R125-E171 IonicContact NH2-OE1 3.42Å; R125-E171 PolarHBondContact NH2-OE1 3.46Å; H169-E171 IonicContact CE1-OE1 3.48Å; H169-E171 PolarHBondContact CE1-OE1 3.45Å; H169-E171 VanDerWaalsContact CE1-OE1 3.24Å; H169-E171 IonicContact ND1-OE1 2.87Å; E171-P178 HydrophobicContact CG-CB 4.16Å; E171-P178 HydrophobicContact CG-CG 4.06Å
172H98.7Very high97.2Very high11 Ų1160 Ų605%0.05133%0.325CS..  trans-150.2142.2-179.9-179.1-104.8000110.3V90 P92 F117 Y118 P119 Q121 I122 S174 L175V90-H172 PolarHBondContact O-CE1 2.95Å; V90-H172 VanDerWaalsContact O-CE1 3.26Å; P92-H172 HydrophobicContact CG-CB 4.37Å; F117-H172 AromaticContact CD2-CD2 3.85Å; F117-H172 AromaticContact CD2-NE2 3.68Å; Y118-H172 VanDerWaalsContact C-CE1 3.45Å; Y118-H172 PolarHBondContact O-CE1 2.95Å; P119-H172 PolarHBondContact O-NE2 3.33Å; Q121-H172 PolarHBondContact O-CD2 2.84Å; I122-H172 HydrophobicContact CD1-CB 4.46Å; I122-H172 HydrophobicContact CG1-CB 4.26Å; H172-S174 PolarHBondContact CE1-OG 3.25Å; H172-S174 VanDerWaalsContact ND1-CB 3.31Å; H172-S174 WeakPolarHBondContact ND1-CB 3.29Å; H172-S174 PolarHBondContact ND1-N 3.45Å; H172-S174 PolarHBondContact ND1-OG 3.12Å; H172-S174 PolarHBondContact O-N 3.09Å; H172-L175 HydrophobicContact CB-CD1 3.98Å; H172-L175 HydrophobicContact CB-CG 4.27Å; H172-L175 WeakPolarHBondContact O-CB 3.49Å; H172-L175 PolarHBondContact O-N 3.17Å
173P97.6Very high97.3Very high63 Ų6353 Ų5341%0.40930%0.299SS..THydrogen-bonded Turntrans-62.8-7.9-176.8-25.835.8000116.5Q121Q121-P173 WeakPolarHBondContact O-CD 3.5Å
174S97.8Very high97.6Very high18 Ų1852.5 Ų52.513%0.12628%0.28CS..THydrogen-bonded Turntrans-83-18.4171.771.20000113.2V90 E91 H172V90-S174 PolarHBondContact O-OG 3.1Å; E91-S174 VanDerWaalsContact CA-OG 3.23Å; E91-S174 WeakPolarHBondContact CA-OG 3.41Å; E91-S174 WeakPolarHBondContact CG-OG 3.42Å; H172-S174 PolarHBondContact CE1-OG 3.25Å; H172-S174 VanDerWaalsContact ND1-CB 3.31Å; H172-S174 WeakPolarHBondContact ND1-CB 3.29Å; H172-S174 PolarHBondContact ND1-N 3.45Å; H172-S174 PolarHBondContact ND1-OG 3.12Å; H172-S174 PolarHBondContact O-N 3.09Å
175L98.1Very high97.8Very high29 Ų2953.9 Ų53.915%0.15229%0.288CS..  trans-94.3138.9-171.1-62.9171.4000110.4E91 P92 H172 S177 I179E91-L175 HydrophobicContact CB-CD2 4.01Å; E91-L175 HydrophobicContact CG-CD2 3.74Å; P92-L175 HydrophobicContact CG-CD1 4.17Å; H172-L175 HydrophobicContact CB-CD1 3.98Å; H172-L175 HydrophobicContact CB-CG 4.27Å; H172-L175 WeakPolarHBondContact O-CB 3.49Å; H172-L175 PolarHBondContact O-N 3.17Å; L175-S177 WeakPolarHBondContact CB-O 3.47Å; L175-I179 HydrophobicContact CD1-CB 4.49Å; L175-I179 HydrophobicContact CD1-CD1 3.9Å; L175-I179 HydrophobicContact CD1-CG1 3.89Å; L175-I179 HydrophobicContact CD2-CD1 3.73Å; L175-I179 HydrophobicContact CD2-CG1 4.05Å; L175-I179 HydrophobicContact CG-CD1 4.49Å
176Q97.2Very high97.8Very high201 Ų20153.7 Ų53.794%0.93928%0.284SS*.SBendtrans-75.5-32.3171.4-62.9-1802700111.8
177S97.8Very high97.9Very high82 Ų8256.5 Ų56.557%0.57330%0.299SS*.SBendtrans-138.8151.5176.157.20000109.6L175L175-S177 WeakPolarHBondContact CB-O 3.47Å
178P98.1Very high97.8Very high60 Ų6059.3 Ų59.339%0.3931%0.314SS..  trans-58.4149.4178.2-20.532.2000112.6H169 V170 E171H169-P178 WeakPolarHBondContact CE1-CB 3.47Å; H169-P178 WeakPolarHBondContact NE2-CB 3.14Å; V170-P178 VanDerWaalsContact O-CA 3.3Å; V170-P178 WeakPolarHBondContact O-CA 3.44Å; V170-P178 WeakPolarHBondContact O-CB 3.23Å; E171-P178 HydrophobicContact CG-CB 4.16Å; E171-P178 HydrophobicContact CG-CG 4.06Å
179I98.4Very high97.8Very high46 Ų4663.3 Ų63.324%0.23634%0.335CS..EExtended strand (participates in β ladder)trans-88.4132.7168.9-69.9169.8000108.3P92 V94 H169 V170 L175 V181P92-I179 HydrophobicContact CG-CD1 4.22Å; V94-I179 HydrophobicContact CB-CG2 4Å; V94-I179 HydrophobicContact CG2-CB 4.3Å; V94-I179 HydrophobicContact CG2-CD1 4.22Å; V94-I179 HydrophobicContact CG2-CG2 3.77Å; H169-I179 CarbonylContact C-O 3.53Å; H169-I179 WeakPolarHBondContact CA-O 3.48Å; V170-I179 HydrophobicContact CB-CB 4.43Å; V170-I179 PolarHBondContact N-O 2.89Å; V170-I179 PolarHBondContact O-N 3.32Å; L175-I179 HydrophobicContact CD1-CB 4.49Å; L175-I179 HydrophobicContact CD1-CD1 3.9Å; L175-I179 HydrophobicContact CD1-CG1 3.89Å; L175-I179 HydrophobicContact CD2-CD1 3.73Å; L175-I179 HydrophobicContact CD2-CG1 4.05Å; L175-I179 HydrophobicContact CG-CD1 4.49Å; I179-V181 HydrophobicContact CG2-CG2 3.97Å
180T98Very high97.7Very high82 Ų8265.7 Ų65.750%0.50335%0.349SS..EExtended strand (participates in β ladder)trans-120.8123.8170.651.80000109.1T167 C168 H169T167-T180 HydrophobicContact CG2-CG2 4.23Å; C168-T180 WeakPolarHBondContact O-CA 3.36Å; H169-T180 HydrophobicContact CB-CG2 4.4Å
181V98.1Very high97.6Very high40 Ų4070.8 Ų70.824%0.24238%0.376CS..EExtended strand (participates in β ladder)trans-116.2133.3172-177.70000107.4V94 I96 T167 C168 I179V94-V181 HydrophobicContact CB-CG2 3.81Å; V94-V181 HydrophobicContact CG1-CB 4.21Å; V94-V181 HydrophobicContact CG1-CG2 3.6Å; I96-V181 HydrophobicContact CB-CG1 4.44Å; I96-V181 HydrophobicContact CD1-CB 3.93Å; I96-V181 HydrophobicContact CD1-CG1 3.85Å; I96-V181 WeakPolarHBondContact CD1-O 3.5Å; I96-V181 HydrophobicContact CG1-CB 4.17Å; I96-V181 HydrophobicContact CG1-CG1 3.88Å; T167-V181 CarbonylContact C-O 3.6Å; T167-V181 WeakPolarHBondContact CA-O 3.47Å; C168-V181 PolarHBondContact N-O 3.45Å; C168-V181 PolarHBondContact O-N 3.45Å; I179-V181 HydrophobicContact CG2-CG2 3.97Å
182E97.4Very high97.5Very high136 Ų13671.4 Ų71.464%0.63638%0.383SS*.EExtended strand (participates in β ladder)trans-104.2150.6179.4-65.4178.6176.700110.4V165 Y166 T167V165-E182 HydrophobicContact CG1-CB 4.36Å; V165-E182 HydrophobicContact CG1-CG 4.31Å; Y166-E182 CarbonylContact O-C 3.54Å; Y166-E182 WeakPolarHBondContact O-CA 3.41Å; T167-E182 HydrophobicContact CG2-CG 4.15Å
183W93.5Very high97.4Very high89 Ų8976.9 Ų76.934%0.33741%0.413SS..  trans-133.30169.9-179.891.5000109.3I96 E102 L110 M158 P160 Y166I96-W183 HydrophobicContact CB-CB 4.23Å; I96-W183 HydrophobicContact CD1-CB 4.29Å; I96-W183 HydrophobicContact CG2-CB 3.6Å; I96-W183 HydrophobicContact CG2-CG 3.94Å; E102-W183 HydrophobicContact CG-CH2 4.02Å; E102-W183 HydrophobicContact CG-CZ2 4.02Å; E102-W183 WeakPolarHBondContact OE2-CZ2 2.81Å; L110-W183 HydrophobicContact CD1-CB 4.44Å; L110-W183 HydrophobicContact CD1-CD2 3.68Å; L110-W183 HydrophobicContact CD1-CE3 4.15Å; L110-W183 HydrophobicContact CD1-CG 3.8Å; L110-W183 HydrophobicContact CD2-CB 4.14Å; L110-W183 HydrophobicContact CD2-CD2 4.17Å; L110-W183 HydrophobicContact CD2-CE3 4.04Å; L110-W183 HydrophobicContact CD2-CG 4.22Å; M158-W183 HydrophobicContact CE-CE3 4.3Å; M158-W183 HydrophobicContact CE-CH2 4.05Å; M158-W183 HydrophobicContact CE-CZ3 3.56Å; P160-W183 HydrophobicContact CB-CH2 4.28Å; P160-W183 HydrophobicContact CB-CZ3 4.43Å; Y166-W183 AromaticContact CD2-CE3 3.66Å; Y166-W183 HydrophobicContact CD2-CE3 3.66Å; Y166-W183 AromaticContact CD2-CZ3 3.81Å; Y166-W183 HydrophobicContact CD2-CZ3 3.81Å; Y166-W183 HydrophobicContact CE2-CE3 4.37Å; Y166-W183 HydrophobicContact CE2-CZ3 4.06Å; Y166-W183 HydrophobicContact CG-CE3 4.35Å; Y166-W183 PolarHBondContact N-O 3.13Å; Y166-W183 PolarHBondContact O-N 3.1Å

Retrieved 183 of 183 residues in 195.6 ms (Link to these results)

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