A0A087WW26_HUMAN Loading...

Cytochrome P450 family 1 subfamily B member 1

AlphaFold DB , UniProt , Accession A0A087WW26, Species HUMAN (Homo sapiens, Human), Gene CYP1B1, Length 172 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
1M74.8Confident93.3Very high112 Ų11276.5 Ų76.555%0.55243%0.426SS*.  0-21.20-101.2169.5158.900113.7D3 Q4 M107M1-D3 PolarHBondContact O-N 3.24Å; M1-Q4 WeakPolarHBondContact O-CB 3.49Å; M1-Q4 PolarHBondContact O-N 3.07Å; M1-Q4 VanDerWaalsContact O-N 3.13Å; M1-M107 HydrophobicContact CE-CB 3.44Å; M1-M107 VanDerWaalsContact CE-CB 3.44Å; M1-M107 HydrophobicContact CE-CG 3.3Å; M1-M107 HydrophobicContact CE-SD 3.52Å; M1-M107 VanDerWaalsContact CE-SD 3.52Å; M1-M107 HydrophobicContact CG-CG 4.39Å; M1-M107 HydrophobicContact SD-CG 4.02Å; M1-M107 HydrophobicContact SD-SD 3.74Å
2G89.8Confident93.7Very high62 Ų6270.1 Ų70.164%0.63939%0.391SS*.THydrogen-bonded Turntrans-57.4-29.4-179.200000115P5G2-P5 WeakPolarHBondContact O-CD 3.45Å
3D92.2Very high94.1Very high106 Ų10670.1 Ų70.157%0.56738%0.384SS*.THydrogen-bonded Turntrans-81.9-13.9-179.1-47.9-54.7000114M1 P5 N6 L7M1-D3 PolarHBondContact O-N 3.24Å; D3-P5 VanDerWaalsContact C-CD 3.48Å; D3-N6 CarbonylContact O-C 3.6Å; D3-N6 WeakPolarHBondContact O-CA 3.29Å; D3-N6 WeakPolarHBondContact O-CB 3.32Å; D3-N6 PolarHBondContact O-N 2.84Å; D3-L7 HydrophobicContact CB-CD1 4.32Å; D3-L7 PolarHBondContact O-N 2.94Å
4Q92.2Very high94.4Very high53 Ų5366.5 Ų66.525%0.24836%0.364CS..G310 helixtrans-56.3-42.8-174.1-171.3179.1-49.800114M1 N6 L7 L11 F110M1-Q4 WeakPolarHBondContact O-CB 3.49Å; M1-Q4 PolarHBondContact O-N 3.07Å; M1-Q4 VanDerWaalsContact O-N 3.13Å; Q4-N6 PolarHBondContact O-N 3.33Å; Q4-L7 PolarHBondContact O-N 3.13Å; Q4-L11 HydrophobicContact CG-CD1 4.15Å; Q4-L11 HydrophobicContact CG-CD2 3.85Å; Q4-L11 HydrophobicContact CG-CG 4.33Å; Q4-F110 HydrophobicContact CB-CD1 4.33Å; Q4-F110 HydrophobicContact CB-CE1 3.75Å; Q4-F110 HydrophobicContact CB-CE2 4.12Å; Q4-F110 HydrophobicContact CB-CZ 3.63Å; Q4-F110 HydrophobicContact CG-CD1 4.27Å; Q4-F110 HydrophobicContact CG-CD2 4.03Å; Q4-F110 HydrophobicContact CG-CE1 4.08Å; Q4-F110 HydrophobicContact CG-CE2 3.82Å; Q4-F110 HydrophobicContact CG-CG 4.25Å; Q4-F110 HydrophobicContact CG-CZ 3.85Å
5P92.6Very high94.7Very high96 Ų9664.8 Ų64.862%0.62335%0.351SS*.G310 helixtrans-63.6-22.8175.1-2134.8000113.8G2 D3G2-P5 WeakPolarHBondContact O-CD 3.45Å; D3-P5 VanDerWaalsContact C-CD 3.48Å
6N95.6Very high94.9Very high121 Ų12160.8 Ų60.865%0.64733%0.329SS*.G310 helixtrans-95.5-3.1-175.5-54.8-36.7000112.9D3 Q4 P8D3-N6 CarbonylContact O-C 3.6Å; D3-N6 WeakPolarHBondContact O-CA 3.29Å; D3-N6 WeakPolarHBondContact O-CB 3.32Å; D3-N6 PolarHBondContact O-N 2.84Å; Q4-N6 PolarHBondContact O-N 3.33Å; N6-P8 WeakPolarHBondContact O-CD 3.17Å
7L97.1Very high95.1Very high66 Ų6658.8 Ų58.835%0.34632%0.323SS..  trans-115.860.7179.5-64.2-179.3000111.5D3 Q4 Y9 V10 L11 F110D3-L7 HydrophobicContact CB-CD1 4.32Å; D3-L7 PolarHBondContact O-N 2.94Å; Q4-L7 PolarHBondContact O-N 3.13Å; L7-Y9 VanDerWaalsContact C-N 3.29Å; L7-Y9 PolarHBondContact O-N 2.9Å; L7-V10 HydrophobicContact CB-CB 4.12Å; L7-V10 HydrophobicContact CB-CG2 4.04Å; L7-V10 HydrophobicContact CD1-CG2 4.44Å; L7-V10 PolarHBondContact O-N 2.97Å; L7-L11 PolarHBondContact O-N 3.09Å; L7-F110 HydrophobicContact CB-CE2 4.23Å; L7-F110 HydrophobicContact CB-CZ 4.44Å; L7-F110 HydrophobicContact CD1-CE2 4.3Å; L7-F110 HydrophobicContact CD1-CZ 3.93Å
8P97.4Very high95.3Very high30 Ų3056.2 Ų56.220%0.19531%0.308CS..Hα-helixtrans-61.6-36.2-174.325.5-34.6000112.6N6 V10 L11 A12 L75 G79 I81N6-P8 WeakPolarHBondContact O-CD 3.17Å; P8-V10 PolarHBondContact O-N 3.35Å; P8-L11 PolarHBondContact O-N 3Å; P8-A12 VanDerWaalsContact O-CB 3.32Å; P8-A12 WeakPolarHBondContact O-CB 3.27Å; P8-A12 PolarHBondContact O-N 3.36Å; P8-L75 HydrophobicContact CB-CD2 4.06Å; P8-G79 WeakPolarHBondContact CB-O 3.3Å; P8-G79 VanDerWaalsContact CG-O 3.27Å; P8-G79 WeakPolarHBondContact CG-O 3.31Å; P8-I81 HydrophobicContact CB-CG1 4.23Å
9Y98.1Very high95.5Very high134 Ų13453.3 Ų53.353%0.52529%0.292SS..Hα-helixtrans-67.5-34.5179.1-160.2-90.4000112.9L7 A12 F13 P71 L75L7-Y9 VanDerWaalsContact C-N 3.29Å; L7-Y9 PolarHBondContact O-N 2.9Å; Y9-A12 PolarHBondContact O-N 3.02Å; Y9-F13 WeakPolarHBondContact O-CB 3.47Å; Y9-F13 PolarHBondContact O-N 2.9Å; Y9-P71 HydrophobicContact CE1-CB 4.33Å; Y9-P71 HydrophobicContact CE2-CB 4.38Å; Y9-L75 HydrophobicContact CD2-CD1 3.78Å; Y9-L75 HydrophobicContact CE2-CD1 4.27Å
10V98.1Very high95.6Very high34 Ų3454.5 Ų54.521%0.20630%0.295CS..Hα-helixtrans-65.2-43.8175.4177.30000110.2L7 P8 A12 F13 L14 F110 I113L7-V10 HydrophobicContact CB-CB 4.12Å; L7-V10 HydrophobicContact CB-CG2 4.04Å; L7-V10 HydrophobicContact CD1-CG2 4.44Å; L7-V10 PolarHBondContact O-N 2.97Å; P8-V10 PolarHBondContact O-N 3.35Å; V10-A12 VanDerWaalsContact C-N 3.34Å; V10-F13 PolarHBondContact O-N 3.35Å; V10-L14 WeakPolarHBondContact O-CG 3.44Å; V10-L14 PolarHBondContact O-N 2.65Å; V10-F110 HydrophobicContact CB-CE2 4.31Å; V10-F110 HydrophobicContact CG1-CD2 3.88Å; V10-F110 HydrophobicContact CG1-CE2 3.91Å; V10-I113 HydrophobicContact CG1-CG2 3.54Å
11L98Very high95.7Very high27 Ų2754.1 Ų54.114%0.14130%0.296CS..Hα-helixtrans-62.3-43.2174.4-68.6174.9000111.5Q4 L7 P8 F13 L14 Y15 I81 F110Q4-L11 HydrophobicContact CG-CD1 4.15Å; Q4-L11 HydrophobicContact CG-CD2 3.85Å; Q4-L11 HydrophobicContact CG-CG 4.33Å; L7-L11 PolarHBondContact O-N 3.09Å; P8-L11 PolarHBondContact O-N 3Å; L11-F13 VanDerWaalsContact C-N 3.33Å; L11-F13 PolarHBondContact O-N 3.25Å; L11-L14 PolarHBondContact O-N 3.15Å; L11-L14 VanDerWaalsContact O-N 3.17Å; L11-Y15 VanDerWaalsContact O-CD2 3.3Å; L11-Y15 WeakPolarHBondContact O-CD2 3.44Å; L11-Y15 PolarHBondContact O-N 3.13Å; L11-I81 HydrophobicContact CB-CD1 3.92Å; L11-I81 HydrophobicContact CB-CG1 3.75Å; L11-I81 HydrophobicContact CD1-CG1 4.08Å; L11-F110 HydrophobicContact CD2-CD2 4.03Å; L11-F110 HydrophobicContact CD2-CE2 4.44Å
12A98.4Very high96.8Very high0 Ų048.8 Ų48.80%027%0.27CS..Hα-helixtrans-62.8-43.1-179.100000111P8 Y9 V10 Y15 E16 P71 F74 L75 I81P8-A12 VanDerWaalsContact O-CB 3.32Å; P8-A12 WeakPolarHBondContact O-CB 3.27Å; P8-A12 PolarHBondContact O-N 3.36Å; Y9-A12 PolarHBondContact O-N 3.02Å; V10-A12 VanDerWaalsContact C-N 3.34Å; A12-Y15 PolarHBondContact O-N 3.09Å; A12-E16 WeakPolarHBondContact O-CB 3.37Å; A12-E16 PolarHBondContact O-N 3.24Å; A12-P71 HydrophobicContact CB-CB 4.5Å; A12-P71 WeakPolarHBondContact CB-O 3.46Å; A12-F74 HydrophobicContact CB-CB 4Å; A12-L75 HydrophobicContact CB-CD2 3.79Å; A12-L75 HydrophobicContact CB-CG 4.05Å; A12-I81 HydrophobicContact CB-CD1 3.79Å
13F98.6Very high97.2Very high70 Ų7049.3 Ų49.331%0.30726%0.255SS..Hα-helixtrans-58.8-45.9171.9170.8-93000112.2Y9 V10 L11 E16 A17 F69 P71 I113Y9-F13 WeakPolarHBondContact O-CB 3.47Å; Y9-F13 PolarHBondContact O-N 2.9Å; V10-F13 PolarHBondContact O-N 3.35Å; L11-F13 VanDerWaalsContact C-N 3.33Å; L11-F13 PolarHBondContact O-N 3.25Å; F13-E16 PolarHBondContact O-N 2.88Å; F13-A17 VanDerWaalsContact O-CB 3.3Å; F13-A17 WeakPolarHBondContact O-CB 3.44Å; F13-A17 PolarHBondContact O-N 3.29Å; F13-F69 AromaticContact CD2-CE1 3.94Å; F13-F69 HydrophobicContact CD2-CE1 3.94Å; F13-F69 AromaticContact CD2-CZ 3.64Å; F13-F69 HydrophobicContact CD2-CZ 3.64Å; F13-F69 AromaticContact CE2-CE1 3.91Å; F13-F69 HydrophobicContact CE2-CE1 3.91Å; F13-F69 AromaticContact CE2-CZ 3.53Å; F13-F69 HydrophobicContact CE2-CZ 3.53Å; F13-F69 HydrophobicContact CZ-CZ 4.45Å; F13-P71 HydrophobicContact CB-CB 4.35Å; F13-P71 HydrophobicContact CB-CG 4.41Å; F13-P71 HydrophobicContact CD2-CG 4.23Å; F13-I113 HydrophobicContact CD1-CG1 4.3Å; F13-I113 HydrophobicContact CE1-CD1 4.06Å; F13-I113 HydrophobicContact CE1-CG1 3.97Å
14L98.4Very high97.4Very high20 Ų2045.7 Ų45.711%0.10524%0.237CC..Hα-helixtrans-63.4-43.3179-72.5175.8000112.2V10 L11 A17 M18 L109 F110 I113V10-L14 WeakPolarHBondContact O-CG 3.44Å; V10-L14 PolarHBondContact O-N 2.65Å; L11-L14 PolarHBondContact O-N 3.15Å; L11-L14 VanDerWaalsContact O-N 3.17Å; L14-A17 PolarHBondContact O-N 3.15Å; L14-M18 WeakPolarHBondContact O-CE 3.35Å; L14-M18 WeakPolarHBondContact O-CG 3.33Å; L14-M18 PolarHBondContact O-N 3.21Å; L14-L109 HydrophobicContact CD1-CB 4.45Å; L14-L109 HydrophobicContact CD2-CB 4.07Å; L14-F110 HydrophobicContact CD1-CB 4.01Å; L14-F110 HydrophobicContact CD1-CD2 4.39Å; L14-I113 HydrophobicContact CD1-CG2 4.19Å; L14-I113 HydrophobicContact CD2-CB 4.5Å; L14-I113 HydrophobicContact CD2-CG2 4.05Å; L14-I113 HydrophobicContact CG-CG2 4.26Å
15Y98.5Very high97.7Very high41 Ų4144.4 Ų44.416%0.16123%0.232CC..Hα-helixtrans-65.6-40.7176.8-83.9-73000112.3L11 A12 M18 R19 T86 V89 K106L11-Y15 VanDerWaalsContact O-CD2 3.3Å; L11-Y15 WeakPolarHBondContact O-CD2 3.44Å; L11-Y15 PolarHBondContact O-N 3.13Å; A12-Y15 PolarHBondContact O-N 3.09Å; Y15-M18 HydrophobicContact CD1-CE 3.7Å; Y15-M18 HydrophobicContact CE1-CE 3.96Å; Y15-M18 HydrophobicContact CG-CE 4.07Å; Y15-M18 PolarHBondContact O-N 3.26Å; Y15-R19 WeakPolarHBondContact O-CB 3.34Å; Y15-R19 PolarHBondContact O-N 3.06Å; Y15-T86 HydrophobicContact CD1-CG2 4.2Å; Y15-T86 HydrophobicContact CD2-CG2 3.5Å; Y15-T86 VanDerWaalsContact CD2-CG2 3.5Å; Y15-T86 HydrophobicContact CE1-CG2 4.4Å; Y15-T86 HydrophobicContact CE2-CG2 3.72Å; Y15-T86 HydrophobicContact CG-CG2 3.77Å; Y15-V89 HydrophobicContact CD1-CB 4.38Å; Y15-V89 HydrophobicContact CD1-CG2 4.21Å; Y15-K106 PolarHBondContact OH-NZ 3.11Å
16E98.8Very high98Very high0 Ų042.1 Ų42.10%022%0.217CC..Hα-helixtrans-67.3-39.5174.9-174.868.3174.900111.9A12 F13 M18 R19 F20 F69 D70 R73 F74A12-E16 WeakPolarHBondContact O-CB 3.37Å; A12-E16 PolarHBondContact O-N 3.24Å; F13-E16 PolarHBondContact O-N 2.88Å; E16-M18 VanDerWaalsContact C-N 3.34Å; E16-M18 PolarHBondContact O-N 2.87Å; E16-R19 PolarHBondContact O-N 3.31Å; E16-R19 IonicContact OE1-CZ 2.69Å; E16-R19 IonicContact OE1-NE 2.79Å; E16-R19 PolarHBondContact OE1-NE 3.46Å; E16-R19 IonicContact OE1-NH2 3.38Å; E16-R19 PolarHBondContact OE1-NH2 3.26Å; E16-R19 IonicContact OE2-CZ 3.48Å; E16-R19 IonicContact OE2-NE 3.57Å; E16-R19 PolarHBondContact OE2-NE 3.17Å; E16-R19 IonicContact OE2-NH2 3.84Å; E16-F20 WeakPolarHBondContact O-CB 3.43Å; E16-F20 PolarHBondContact O-N 3.46Å; E16-F69 HydrophobicContact CB-CE2 4.28Å; E16-F69 HydrophobicContact CB-CZ 4.48Å; E16-F69 HydrophobicContact CG-CD2 3.82Å; E16-F69 HydrophobicContact CG-CE2 3.82Å; E16-F69 HydrophobicContact CG-CG 4.26Å; E16-F69 HydrophobicContact CG-CZ 4.25Å; E16-D70 VanDerWaalsContact CD-O 3.3Å; E16-D70 WeakPolarHBondContact CG-O 3.45Å; E16-D70 PolarHBondContact OE1-N 3.16Å; E16-R73 IonicContact OE1-CZ 3.15Å; E16-R73 IonicContact OE1-NE 3.93Å; E16-R73 PolarHBondContact OE1-NE 3.38Å; E16-R73 IonicContact OE1-NH2 3.2Å; E16-R73 IonicContact OE2-NE 3.38Å; E16-R73 PolarHBondContact OE2-NE 2.9Å; E16-F74 HydrophobicContact CB-CD2 4.08Å; E16-F74 HydrophobicContact CB-CE2 3.81Å; E16-F74 VanDerWaalsContact OE2-CE2 3.25Å; E16-F74 WeakPolarHBondContact OE2-CE2 3.29Å
17A98.4Very high98.1Very high28 Ų2836.9 Ų36.923%0.23119%0.189CC..Hα-helixtrans-59.3-43.8173.100000112F13 L14 S21 F69F13-A17 VanDerWaalsContact O-CB 3.3Å; F13-A17 WeakPolarHBondContact O-CB 3.44Å; F13-A17 PolarHBondContact O-N 3.29Å; L14-A17 PolarHBondContact O-N 3.15Å; A17-S21 VanDerWaalsContact O-CB 3.24Å; A17-S21 WeakPolarHBondContact O-CB 3.32Å; A17-S21 PolarHBondContact O-N 3.05Å; A17-S21 VanDerWaalsContact O-N 3.11Å; A17-S21 PolarHBondContact O-OG 3.1Å; A17-F69 HydrophobicContact CB-CE2 4.23Å
18M98.6Very high98.1Very high12 Ų1239.1 Ų39.16%0.05920%0.2CC..Hα-helixtrans-65-43.9175.6-72.5-175.8-71.300112.3L14 Y15 E16 S22 F23 V89 I91 F92L14-M18 WeakPolarHBondContact O-CE 3.35Å; L14-M18 WeakPolarHBondContact O-CG 3.33Å; L14-M18 PolarHBondContact O-N 3.21Å; Y15-M18 HydrophobicContact CD1-CE 3.7Å; Y15-M18 HydrophobicContact CE1-CE 3.96Å; Y15-M18 HydrophobicContact CG-CE 4.07Å; Y15-M18 PolarHBondContact O-N 3.26Å; E16-M18 VanDerWaalsContact C-N 3.34Å; E16-M18 PolarHBondContact O-N 2.87Å; M18-S22 WeakPolarHBondContact O-CA 3.32Å; M18-S22 PolarHBondContact O-N 3.05Å; M18-F23 HydrophobicContact CG-CE1 4.47Å; M18-V89 HydrophobicContact CB-CG1 4.22Å; M18-I91 HydrophobicContact CB-CG2 4.2Å; M18-I91 HydrophobicContact CG-CG2 4.37Å; M18-I91 HydrophobicContact SD-CG2 3.92Å; M18-F92 HydrophobicContact SD-CE2 3.71Å; M18-F92 HydrophobicContact SD-CZ 4.12Å
19R98.6Very high98.1Very high0 Ų041 Ų410%021%0.213CC..Hα-helixtrans-66.6-59.1179.4-173.9-149.764.675.2-2.8111.5Y15 E16 S22 N57 H58 W63 P66 N68 F74 V89Y15-R19 WeakPolarHBondContact O-CB 3.34Å; Y15-R19 PolarHBondContact O-N 3.06Å; E16-R19 PolarHBondContact O-N 3.31Å; E16-R19 IonicContact OE1-CZ 2.69Å; E16-R19 IonicContact OE1-NE 2.79Å; E16-R19 PolarHBondContact OE1-NE 3.46Å; E16-R19 IonicContact OE1-NH2 3.38Å; E16-R19 PolarHBondContact OE1-NH2 3.26Å; E16-R19 IonicContact OE2-CZ 3.48Å; E16-R19 IonicContact OE2-NE 3.57Å; E16-R19 PolarHBondContact OE2-NE 3.17Å; E16-R19 IonicContact OE2-NH2 3.84Å; R19-S22 PolarHBondContact O-N 3.4Å; R19-S22 PolarHBondContact O-OG 3.32Å; R19-N57 HydrophobicContact CG-CB 3.81Å; R19-N57 WeakPolarHBondContact CG-O 3.42Å; R19-N57 PolarHBondContact NH1-O 3.49Å; R19-H58 PolarHBondContact O-CE1 2.91Å; R19-H58 VanDerWaalsContact O-CE1 3.23Å; R19-W63 HydrophobicContact CG-CD2 4.5Å; R19-W63 HydrophobicContact CG-CZ2 4.41Å; R19-P66 VanDerWaalsContact CZ-O 3.29Å; R19-P66 PolarHBondContact NH1-O 3.46Å; R19-P66 PolarHBondContact NH2-O 2.96Å; R19-N68 PolarHBondContact NH2-O 2.94Å; R19-F74 HydrophobicContact CB-CZ 4.41Å; R19-V89 HydrophobicContact CB-CG1 4.02Å; R19-V89 HydrophobicContact CB-CG2 4.1Å; R19-V89 HydrophobicContact CG-CG2 4.47Å
20F98.3Very high98.1Very high78 Ų7837.5 Ų37.534%0.34220%0.201SC..Hα-helixtrans-59.6-49.7-175.5175.9-98.1000111.8E16 S22 H58 E67 F69E16-F20 WeakPolarHBondContact O-CB 3.43Å; E16-F20 PolarHBondContact O-N 3.46Å; F20-S22 VanDerWaalsContact C-N 3.34Å; F20-S22 PolarHBondContact O-N 2.93Å; F20-H58 PolarHBondContact O-CE1 2.94Å; F20-H58 VanDerWaalsContact O-CE1 3.32Å; F20-H58 PolarHBondContact O-NE2 2.95Å; F20-E67 VanDerWaalsContact CE2-O 3.3Å; F20-E67 WeakPolarHBondContact CE2-O 3.27Å; F20-F69 HydrophobicContact CB-CD2 3.9Å; F20-F69 AromaticContact CD1-CD2 3.86Å; F20-F69 HydrophobicContact CD1-CD2 3.86Å; F20-F69 HydrophobicContact CD2-CB 4.3Å; F20-F69 HydrophobicContact CE2-CB 4.47Å; F20-F69 HydrophobicContact CG-CB 4.35Å; F20-F69 AromaticContact CG-CD2 3.85Å; F20-F69 HydrophobicContact CG-CD2 3.85Å
21S96.9Very high98.1Very high47 Ų4739 Ų3933%0.32922%0.217SC..Hα-helixtrans-70.5-35.1179.768.80000111.9A17 F23A17-S21 VanDerWaalsContact O-CB 3.24Å; A17-S21 WeakPolarHBondContact O-CB 3.32Å; A17-S21 PolarHBondContact O-N 3.05Å; A17-S21 VanDerWaalsContact O-N 3.11Å; A17-S21 PolarHBondContact O-OG 3.1Å; S21-F23 PolarHBondContact O-N 3.45Å; S21-F23 PolarHBondContact OG-N 2.88Å
22S97.9Very high98.2Very high0 Ų038.6 Ų38.60%022%0.216CC..  trans40.646.2-170.9-75.50000111.2M18 R19 F20 V24 P25 N57M18-S22 WeakPolarHBondContact O-CA 3.32Å; M18-S22 PolarHBondContact O-N 3.05Å; R19-S22 PolarHBondContact O-N 3.4Å; R19-S22 PolarHBondContact O-OG 3.32Å; F20-S22 VanDerWaalsContact C-N 3.34Å; F20-S22 PolarHBondContact O-N 2.93Å; S22-V24 CarbonylContact O-C 3.51Å; S22-V24 VanDerWaalsContact O-C 3.24Å; S22-V24 PolarHBondContact O-N 3.45Å; S22-P25 WeakPolarHBondContact O-CA 3.37Å; S22-P25 WeakPolarHBondContact O-CD 3.1Å; S22-N57 VanDerWaalsContact OG-CB 3.24Å; S22-N57 WeakPolarHBondContact OG-CB 3.3Å; S22-N57 PolarHBondContact OG-ND2 3.41Å
23F97.6Very high98.2Very high73 Ų7344.8 Ų44.832%0.3225%0.253SS..SBendtrans-62-11.1-165.669.1-89.3000113.9M18 S21 P25 I91 T139 I140M18-F23 HydrophobicContact CG-CE1 4.47Å; S21-F23 PolarHBondContact O-N 3.45Å; S21-F23 PolarHBondContact OG-N 2.88Å; F23-P25 WeakPolarHBondContact O-CD 3.23Å; F23-I91 HydrophobicContact CD1-CD1 4.26Å; F23-I91 HydrophobicContact CD1-CG1 4.4Å; F23-I91 HydrophobicContact CE1-CD1 4.31Å; F23-I91 HydrophobicContact CE1-CG1 3.96Å; F23-I91 HydrophobicContact CZ-CG1 4.34Å; F23-T139 CarbonylContact O-C 3.6Å; F23-T139 WeakPolarHBondContact O-CA 3.47Å; F23-I140 PolarHBondContact O-N 2.93Å
24V97.8Very high98.2Very high30 Ų3044 Ų4418%0.18226%0.26CS..SBendtrans-112.182.6160.2-173.30000107.8S22 V26 Q53 I91 T139S22-V24 CarbonylContact O-C 3.51Å; S22-V24 VanDerWaalsContact O-C 3.24Å; S22-V24 PolarHBondContact O-N 3.45Å; V24-V26 PolarHBondContact O-N 3.43Å; V24-Q53 PolarHBondContact O-NE2 3.01Å; V24-I91 HydrophobicContact CB-CD1 4.13Å; V24-T139 HydrophobicContact CG2-CG2 4.11Å
25P97.7Very high98.2Very high25 Ų2548.2 Ų48.216%0.16228%0.282CS..  trans-74.2-28.9-166.928.3-36.8000112.8S22 F23 N52 Q53 W54 I140S22-P25 WeakPolarHBondContact O-CA 3.37Å; S22-P25 WeakPolarHBondContact O-CD 3.1Å; F23-P25 WeakPolarHBondContact O-CD 3.23Å; P25-N52 PolarHBondContact O-OD1 3.13Å; P25-Q53 WeakPolarHBondContact O-CA 3.21Å; P25-Q53 WeakPolarHBondContact O-CB 3.41Å; P25-Q53 PolarHBondContact O-N 2.89Å; P25-W54 HydrophobicContact CB-CB 3.92Å; P25-W54 PolarHBondContact O-N 3.09Å; P25-I140 HydrophobicContact CB-CD1 4.13Å; P25-I140 HydrophobicContact CG-CD1 3.84Å; P25-I140 HydrophobicContact CG-CG1 3.95Å
26V98.1Very high98.2Very high49 Ų4949.4 Ų49.430%0.29729%0.294SS..BIsolated β-bridgetrans-129.8137.8175.8-175.90000107.5V24 F50 V51V24-V26 PolarHBondContact O-N 3.43Å; V26-F50 HydrophobicContact CG1-CB 3.93Å; V26-F50 HydrophobicContact CG1-CD1 3.89Å; V26-F50 HydrophobicContact CG1-CG 4.36Å; V26-V51 WeakPolarHBondContact CA-O 3.49Å; V26-V51 WeakPolarHBondContact CG1-O 3.17Å
27T98Very high98.2Very high10 Ų1053 Ų536%0.06132%0.319CS..PPolyproline II helixtrans-64.3167.3176.966.90000111.3H30 V51 Q53T27-H30 PolarHBondContact OG1-CD2 3.02Å; T27-H30 PolarHBondContact OG1-NE2 2.78Å; T27-V51 HydrophobicContact CG2-CB 3.85Å; T27-V51 HydrophobicContact CG2-CG1 4.2Å; T27-V51 PolarHBondContact N-O 2.78Å; T27-V51 VanDerWaalsContact N-O 3.09Å; T27-Q53 HydrophobicContact CG2-CG 3.8Å
28I97.7Very high98.1Very high113 Ų11355.6 Ų55.658%0.57933%0.332SS*.SBendtrans-53.3134.7161.1-62.6173.6000107.8H30 L138I28-H30 PolarHBondContact O-CD2 3.17Å; I28-H30 PolarHBondContact O-N 3.26Å; I28-L138 HydrophobicContact CG1-CD1 4.06Å; I28-L138 HydrophobicContact CG1-CD2 4.25Å
29P98Very high98.1Very high71 Ų7162.8 Ų62.846%0.46137%0.37SS..PPolyproline II helixtrans-55135.2-176.4-27.135.9000111.9V48 F50P29-V48 HydrophobicContact CB-CG1 4.12Å; P29-F50 HydrophobicContact CB-CD1 4.32Å; P29-F50 HydrophobicContact CB-CE1 4.06Å; P29-F50 HydrophobicContact CG-CD1 4.03Å; P29-F50 HydrophobicContact CG-CE1 3.54Å; P29-F50 HydrophobicContact CG-CZ 4.38Å
30H98.4Very high98.1Very high60 Ų6066.5 Ų66.528%0.27841%0.408SS..EExtended strand (participates in β ladder)trans-93.6166.1173.7-71.6-118.4000110.1T27 I28 V48 V49T27-H30 PolarHBondContact OG1-CD2 3.02Å; T27-H30 PolarHBondContact OG1-NE2 2.78Å; I28-H30 PolarHBondContact O-CD2 3.17Å; I28-H30 PolarHBondContact O-N 3.26Å; H30-V48 CarbonylContact O-C 3.59Å; H30-V48 WeakPolarHBondContact O-CA 3.37Å; H30-V49 HydrophobicContact CB-CB 4.23Å; H30-V49 PolarHBondContact N-O 3.06Å; H30-V49 PolarHBondContact O-N 2.8Å
31A98.4Very high98.1Very high65 Ų6571.1 Ų71.154%0.53743%0.425SS..EExtended strand (participates in β ladder)trans-135.6141.9166.500000109.9T47A31-T47 VanDerWaalsContact CA-O 3.29Å; A31-T47 WeakPolarHBondContact CA-O 3.1Å
32T98.6Very high98.1Very high19 Ų1975 Ų7512%0.11744%0.438CS..  trans-70.7131.2175490000111T36 I43 P44 D46 T47 V49T32-T36 HydrophobicContact CG2-CG2 3.95Å; T32-I43 HydrophobicContact CG2-CG2 3.77Å; T32-P44 PolarHBondContact OG1-O 2.7Å; T32-D46 WeakPolarHBondContact O-CA 3.47Å; T32-D46 PolarHBondContact O-N 2.83Å; T32-D46 PolarHBondContact OG1-N 3.38Å; T32-T47 PolarHBondContact N-O 3.34Å; T32-T47 VanDerWaalsContact N-O 3.09Å; T32-T47 PolarHBondContact OG1-N 3.2Å; T32-V49 HydrophobicContact CG2-CG2 4.2Å
33T98.4Very high98.2Very high129 Ų12976.9 Ų76.979%0.79145%0.447SS*.SBendtrans-87.2-14-179.855.90000113.9K45T33-K45 WeakPolarHBondContact O-CE 3.31Å
34A98.6Very high98.2Very high54 Ų5476.5 Ų76.545%0.44645%0.452SS..SBendtrans-154167174.900000109.4T36A34-T36 PolarHBondContact O-N 2.79Å
35N98.6Very high98.3Very high108 Ų10880.4 Ų80.458%0.57847%0.467SS*.  trans-56.7135.1169.9-68-11.9000109.5P44 K45N35-P44 WeakPolarHBondContact OD1-CA 3.44Å; N35-K45 WeakPolarHBondContact OD1-CB 3.37Å; N35-K45 PolarHBondContact OD1-N 3.09Å
36T98.6Very high98.3Very high66 Ų6684.6 Ų84.641%0.40549%0.488SS..EExtended strand (participates in β ladder)trans-147.6-177.3-177.4-168.40000111T32 A34 I43T32-T36 HydrophobicContact CG2-CG2 3.95Å; A34-T36 PolarHBondContact O-N 2.79Å; T36-I43 HydrophobicContact CG2-CB 4.03Å; T36-I43 PolarHBondContact N-O 3.26Å; T36-I43 PolarHBondContact O-N 2.84Å
37S98.3Very high98.3Very high76 Ų7684.6 Ų84.653%0.53149%0.487SS..EExtended strand (participates in β ladder)trans-143143.4171.961.30000112.2Y41S37-Y41 CarbonylContact C-O 3.51Å; S37-Y41 WeakPolarHBondContact CA-O 3.3Å; S37-Y41 VanDerWaalsContact CB-O 3.3Å; S37-Y41 WeakPolarHBondContact CB-O 3.35Å
38V98.1Very high98.4Very high83 Ų8388.5 Ų88.550%0.50351%0.511SS..EExtended strand (participates in β ladder)trans-130.7128.4174.6176.40000108.3G40 Y41 I43V38-G40 PolarHBondContact O-N 3.08Å; V38-G40 VanDerWaalsContact O-N 3.15Å; V38-Y41 PolarHBondContact N-O 2.82Å; V38-Y41 WeakPolarHBondContact O-CB 3.4Å; V38-Y41 WeakPolarHBondContact O-CD2 3.33Å; V38-Y41 PolarHBondContact O-N 3.37Å; V38-I43 HydrophobicContact CB-CD1 4.03Å; V38-I43 HydrophobicContact CG2-CD1 3.84Å
39L97.5Very high98.4Very high162 Ų16285.3 Ų85.385%0.84850%0.497SS*.THydrogen-bonded Turntrans5234.5-177.2-57.2176.3000113.8Y41L39-Y41 VanDerWaalsContact C-N 3.29Å; L39-Y41 HydrophobicContact CB-CD2 4.23Å; L39-Y41 WeakPolarHBondContact O-CD2 3.35Å; L39-Y41 PolarHBondContact O-N 3.44Å
40G97.8Very high98.4Very high78 Ų7888.9 Ų88.980%0.80451%0.505SS*.THydrogen-bonded Turntrans83-7-17800000115.3V38V38-G40 PolarHBondContact O-N 3.08Å; V38-G40 VanDerWaalsContact O-N 3.15Å
41Y98.4Very high98.4Very high176 Ų17688.3 Ų88.369%0.6951%0.506SS*.EExtended strand (participates in β ladder)trans-86128.2176.5-63.1-86.6000111S37 V38 L39S37-Y41 CarbonylContact C-O 3.51Å; S37-Y41 WeakPolarHBondContact CA-O 3.3Å; S37-Y41 VanDerWaalsContact CB-O 3.3Å; S37-Y41 WeakPolarHBondContact CB-O 3.35Å; V38-Y41 PolarHBondContact N-O 2.82Å; V38-Y41 WeakPolarHBondContact O-CB 3.4Å; V38-Y41 WeakPolarHBondContact O-CD2 3.33Å; V38-Y41 PolarHBondContact O-N 3.37Å; L39-Y41 VanDerWaalsContact C-N 3.29Å; L39-Y41 HydrophobicContact CB-CD2 4.23Å; L39-Y41 WeakPolarHBondContact O-CD2 3.35Å; L39-Y41 PolarHBondContact O-N 3.44Å
42H98.5Very high98.4Very high129 Ų12988.9 Ų88.960%0.59750%0.5SS*.EExtended strand (participates in β ladder)trans-72.8133173.6-177.472.9000111.2
43I98.6Very high98.4Very high38 Ų3888 Ų8820%0.19550%0.495CS..EExtended strand (participates in β ladder)trans-125.1113.6178.6-53175.9000107.9T32 T36 V38 T47T32-I43 HydrophobicContact CG2-CG2 3.77Å; T36-I43 HydrophobicContact CG2-CB 4.03Å; T36-I43 PolarHBondContact N-O 3.26Å; T36-I43 PolarHBondContact O-N 2.84Å; V38-I43 HydrophobicContact CB-CD1 4.03Å; V38-I43 HydrophobicContact CG2-CD1 3.84Å; I43-T47 HydrophobicContact CG2-CG2 3.83Å
44P98.8Very high98.4Very high66 Ų6687 Ų8743%0.42948%0.476SS..  trans-63.6155.4177.9-22.834.1000112.8T32 N35 T47T32-P44 PolarHBondContact OG1-O 2.7Å; N35-P44 WeakPolarHBondContact OD1-CA 3.44Å; P44-T47 VanDerWaalsContact O-CB 3.32Å; P44-T47 WeakPolarHBondContact O-CB 3.4Å; P44-T47 PolarHBondContact O-N 3.22Å; P44-T47 PolarHBondContact O-OG1 2.91Å
45K98.7Very high98.4Very high112 Ų11286.8 Ų86.849%0.48747%0.472SS..THydrogen-bonded Turntrans-52.8149.9169.3-176.3-178.5169.5-171.50110.8T33 N35 T47T33-K45 WeakPolarHBondContact O-CE 3.31Å; N35-K45 WeakPolarHBondContact OD1-CB 3.37Å; N35-K45 PolarHBondContact OD1-N 3.09Å; K45-T47 PolarHBondContact O-N 3.31Å; K45-T47 VanDerWaalsContact O-N 3.16Å
46D98.6Very high98.3Very high113 Ų11383.2 Ų83.260%0.60445%0.454SS*.THydrogen-bonded Turntrans63.910.1179.1-52.3-40.3000115.2T32 V48T32-D46 WeakPolarHBondContact O-CA 3.47Å; T32-D46 PolarHBondContact O-N 2.83Å; T32-D46 PolarHBondContact OG1-N 3.38Å; D46-V48 PolarHBondContact O-N 3.21Å
47T98.8Very high98.3Very high48 Ų4880 Ų8029%0.29444%0.435SS..  trans-66.3129.8170.7-60.70000110.9A31 T32 I43 P44 K45 V49A31-T47 VanDerWaalsContact CA-O 3.29Å; A31-T47 WeakPolarHBondContact CA-O 3.1Å; T32-T47 PolarHBondContact N-O 3.34Å; T32-T47 VanDerWaalsContact N-O 3.09Å; T32-T47 PolarHBondContact OG1-N 3.2Å; I43-T47 HydrophobicContact CG2-CG2 3.83Å; P44-T47 VanDerWaalsContact O-CB 3.32Å; P44-T47 WeakPolarHBondContact O-CB 3.4Å; P44-T47 PolarHBondContact O-N 3.22Å; P44-T47 PolarHBondContact O-OG1 2.91Å; K45-T47 PolarHBondContact O-N 3.31Å; K45-T47 VanDerWaalsContact O-N 3.16Å; T47-V49 HydrophobicContact CG2-CG2 4.46Å
48V98.6Very high98.4Very high92 Ų9276.9 Ų76.956%0.55841%0.411SS*.EExtended strand (participates in β ladder)trans-72.7131.8171.5178.90000110P29 H30 D46 F50P29-V48 HydrophobicContact CB-CG1 4.12Å; H30-V48 CarbonylContact O-C 3.59Å; H30-V48 WeakPolarHBondContact O-CA 3.37Å; D46-V48 PolarHBondContact O-N 3.21Å; V48-F50 HydrophobicContact CG1-CE2 4.39Å; V48-F50 HydrophobicContact CG1-CZ 4.5Å
49V98.4Very high98.4Very high47 Ų4774.9 Ų74.929%0.28540%0.398SS..EExtended strand (participates in β ladder)trans-126.6128.1-176.4179.70000110.2H30 T32 T47H30-V49 HydrophobicContact CB-CB 4.23Å; H30-V49 PolarHBondContact N-O 3.06Å; H30-V49 PolarHBondContact O-N 2.8Å; T32-V49 HydrophobicContact CG2-CG2 4.2Å; T47-V49 HydrophobicContact CG2-CG2 4.46Å
50F98Very high98.4Very high145 Ų14571.6 Ų71.664%0.63639%0.386SS*.  trans-99.4133.6170-65.5-76.8000110.1V26 P29 V48V26-F50 HydrophobicContact CG1-CB 3.93Å; V26-F50 HydrophobicContact CG1-CD1 3.89Å; V26-F50 HydrophobicContact CG1-CG 4.36Å; P29-F50 HydrophobicContact CB-CD1 4.32Å; P29-F50 HydrophobicContact CB-CE1 4.06Å; P29-F50 HydrophobicContact CG-CD1 4.03Å; P29-F50 HydrophobicContact CG-CE1 3.54Å; P29-F50 HydrophobicContact CG-CZ 4.38Å; V48-F50 HydrophobicContact CG1-CE2 4.39Å; V48-F50 HydrophobicContact CG1-CZ 4.5Å
51V98.3Very high98.3Very high49 Ų4975.7 Ų75.730%0.29739%0.389SS..  trans-106.7110.7174.6-177.90000108.5V26 T27 Q53 M90V26-V51 WeakPolarHBondContact CA-O 3.49Å; V26-V51 WeakPolarHBondContact CG1-O 3.17Å; T27-V51 HydrophobicContact CG2-CB 3.85Å; T27-V51 HydrophobicContact CG2-CG1 4.2Å; T27-V51 PolarHBondContact N-O 2.78Å; T27-V51 VanDerWaalsContact N-O 3.09Å; V51-Q53 PolarHBondContact O-N 3.47Å; V51-M90 HydrophobicContact CG1-SD 4.49Å
52N98.3Very high98.1Very high76 Ų7672.5 Ų72.541%0.40638%0.379SS..BIsolated β-bridgetrans-81.8101.2179.9-170.3-15.8000110.1P25 W54 S55P25-N52 PolarHBondContact O-OD1 3.13Å; N52-W54 WeakPolarHBondContact OD1-CB 3.29Å; N52-W54 PolarHBondContact OD1-N 3.18Å; N52-S55 PolarHBondContact O-OG 2.86Å; N52-S55 PolarHBondContact OD1-N 3.26Å
53Q98.5Very high98.1Very high2 Ų266.5 Ų66.51%0.00935%0.351CS..Hα-helixtrans-77.2-34.8176.9-59.4-166.2107.200111.4V24 P25 T27 V51 S55 V56 N57 M90 I91V24-Q53 PolarHBondContact O-NE2 3.01Å; P25-Q53 WeakPolarHBondContact O-CA 3.21Å; P25-Q53 WeakPolarHBondContact O-CB 3.41Å; P25-Q53 PolarHBondContact O-N 2.89Å; T27-Q53 HydrophobicContact CG2-CG 3.8Å; V51-Q53 PolarHBondContact O-N 3.47Å; Q53-S55 VanDerWaalsContact C-N 3.3Å; Q53-S55 PolarHBondContact O-N 3.14Å; Q53-V56 WeakPolarHBondContact O-CB 3.25Å; Q53-V56 PolarHBondContact O-N 2.71Å; Q53-V56 VanDerWaalsContact O-N 3.11Å; Q53-N57 PolarHBondContact O-N 3.07Å; Q53-N57 VanDerWaalsContact O-N 3.13Å; Q53-M90 HydrophobicContact CB-CG 4.12Å; Q53-M90 WeakPolarHBondContact CB-O 3.34Å; Q53-M90 HydrophobicContact CG-CG 3.86Å; Q53-M90 HydrophobicContact CG-SD 4.16Å; Q53-I91 PolarHBondContact NE2-O 3.33Å; Q53-I91 VanDerWaalsContact OE1-C 3.31Å; Q53-I91 PolarHBondContact OE1-O 3.02Å
54W98.4Very high97.9Very high106 Ų10668.8 Ų68.840%0.40237%0.368SS..Hα-helixtrans-58.3-42.9178.1-17894.4000111.4P25 N52 V56 N57 H58P25-W54 HydrophobicContact CB-CB 3.92Å; P25-W54 PolarHBondContact O-N 3.09Å; N52-W54 WeakPolarHBondContact OD1-CB 3.29Å; N52-W54 PolarHBondContact OD1-N 3.18Å; W54-V56 VanDerWaalsContact C-N 3.28Å; W54-V56 PolarHBondContact O-N 3.32Å; W54-N57 PolarHBondContact O-N 3.26Å; W54-N57 VanDerWaalsContact O-N 3.12Å; W54-H58 AromaticContact CD1-CE1 3.58Å; W54-H58 AromaticContact CD1-ND1 3.53Å; W54-H58 HydrophobicContact CD2-CB 4.22Å; W54-H58 AromaticContact CD2-ND1 3.79Å; W54-H58 AromaticContact CE2-CD2 3.93Å; W54-H58 AromaticContact CE2-CE1 3.93Å; W54-H58 AromaticContact CE2-CG 3.52Å; W54-H58 AromaticContact CE2-ND1 3.51Å; W54-H58 HydrophobicContact CE3-CB 4.29Å; W54-H58 AromaticContact CG-ND1 3.78Å; W54-H58 HydrophobicContact CH2-CB 3.88Å; W54-H58 HydrophobicContact CZ2-CB 3.79Å; W54-H58 AromaticContact CZ2-CD2 3.86Å; W54-H58 AromaticContact CZ2-CG 3.64Å; W54-H58 HydrophobicContact CZ3-CB 4.14Å; W54-H58 AromaticContact NE1-CD2 3.9Å; W54-H58 AromaticContact NE1-CE1 3.3Å; W54-H58 PolarHBondContact NE1-CE1 2.7Å; W54-H58 VanDerWaalsContact NE1-CE1 3.3Å; W54-H58 AromaticContact NE1-CG 3.71Å; W54-H58 AromaticContact NE1-ND1 3.31Å; W54-H58 PolarHBondContact NE1-ND1 3.42Å; W54-H58 AromaticContact NE1-NE2 3.69Å; W54-H58 WeakPolarHBondContact O-CB 3.36Å; W54-H58 PolarHBondContact O-N 3.35Å; W54-H58 PolarHBondContact O-ND1 2.88Å
55S98.2Very high97.9Very high51 Ų5171 Ų7136%0.35738%0.376SS..Hα-helixtrans-63.6-32.7178.266.10000112.7N52 Q53 D59N52-S55 PolarHBondContact O-OG 2.86Å; N52-S55 PolarHBondContact OD1-N 3.26Å; Q53-S55 VanDerWaalsContact C-N 3.3Å; Q53-S55 PolarHBondContact O-N 3.14Å; S55-D59 VanDerWaalsContact O-CB 3.29Å; S55-D59 WeakPolarHBondContact O-CB 3.49Å; S55-D59 PolarHBondContact O-N 2.97Å
56V98.3Very high97.8Very high32 Ų3266.7 Ų66.719%0.19436%0.36CS..Hα-helixtrans-68.4-39.2174.4177.40000111.3Q53 W54 H58 W63 M90Q53-V56 WeakPolarHBondContact O-CB 3.25Å; Q53-V56 PolarHBondContact O-N 2.71Å; Q53-V56 VanDerWaalsContact O-N 3.11Å; W54-V56 VanDerWaalsContact C-N 3.28Å; W54-V56 PolarHBondContact O-N 3.32Å; V56-H58 VanDerWaalsContact C-N 3.35Å; V56-W63 PolarHBondContact O-NE1 3.35Å; V56-M90 HydrophobicContact CB-CB 4.11Å; V56-M90 HydrophobicContact CB-SD 4.35Å; V56-M90 HydrophobicContact CG1-CB 3.88Å; V56-M90 HydrophobicContact CG1-CE 4.41Å; V56-M90 HydrophobicContact CG2-CE 4.28Å; V56-M90 HydrophobicContact CG2-SD 3.89Å
57N98.6Very high97.7Very high0 Ų066.6 Ų66.60%036%0.356CS..Hα-helixtrans-80.7-13.8-177.2-69.4-17.4000114.1R19 S22 Q53 W54 W63 M90R19-N57 HydrophobicContact CG-CB 3.81Å; R19-N57 WeakPolarHBondContact CG-O 3.42Å; R19-N57 PolarHBondContact NH1-O 3.49Å; S22-N57 VanDerWaalsContact OG-CB 3.24Å; S22-N57 WeakPolarHBondContact OG-CB 3.3Å; S22-N57 PolarHBondContact OG-ND2 3.41Å; Q53-N57 PolarHBondContact O-N 3.07Å; Q53-N57 VanDerWaalsContact O-N 3.13Å; W54-N57 PolarHBondContact O-N 3.26Å; W54-N57 VanDerWaalsContact O-N 3.12Å; N57-W63 VanDerWaalsContact C-CD1 3.4Å; N57-M90 PolarHBondContact ND2-O 2.84Å; N57-M90 PolarHBondContact OD1-N 3.37Å
58H98.5Very high97.7Very high9 Ų968.7 Ų68.74%0.04237%0.365CS..Hα-helixtrans-123.85.9-178.4-64.577.2000113.7R19 F20 W54 V56 P60 P66 E67R19-H58 PolarHBondContact O-CE1 2.91Å; R19-H58 VanDerWaalsContact O-CE1 3.23Å; F20-H58 PolarHBondContact O-CE1 2.94Å; F20-H58 VanDerWaalsContact O-CE1 3.32Å; F20-H58 PolarHBondContact O-NE2 2.95Å; W54-H58 AromaticContact CD1-CE1 3.58Å; W54-H58 AromaticContact CD1-ND1 3.53Å; W54-H58 HydrophobicContact CD2-CB 4.22Å; W54-H58 AromaticContact CD2-ND1 3.79Å; W54-H58 AromaticContact CE2-CD2 3.93Å; W54-H58 AromaticContact CE2-CE1 3.93Å; W54-H58 AromaticContact CE2-CG 3.52Å; W54-H58 AromaticContact CE2-ND1 3.51Å; W54-H58 HydrophobicContact CE3-CB 4.29Å; W54-H58 AromaticContact CG-ND1 3.78Å; W54-H58 HydrophobicContact CH2-CB 3.88Å; W54-H58 HydrophobicContact CZ2-CB 3.79Å; W54-H58 AromaticContact CZ2-CD2 3.86Å; W54-H58 AromaticContact CZ2-CG 3.64Å; W54-H58 HydrophobicContact CZ3-CB 4.14Å; W54-H58 AromaticContact NE1-CD2 3.9Å; W54-H58 AromaticContact NE1-CE1 3.3Å; W54-H58 PolarHBondContact NE1-CE1 2.7Å; W54-H58 VanDerWaalsContact NE1-CE1 3.3Å; W54-H58 AromaticContact NE1-CG 3.71Å; W54-H58 AromaticContact NE1-ND1 3.31Å; W54-H58 PolarHBondContact NE1-ND1 3.42Å; W54-H58 AromaticContact NE1-NE2 3.69Å; W54-H58 WeakPolarHBondContact O-CB 3.36Å; W54-H58 PolarHBondContact O-N 3.35Å; W54-H58 PolarHBondContact O-ND1 2.88Å; V56-H58 VanDerWaalsContact C-N 3.35Å; H58-P60 WeakPolarHBondContact O-CD 3.25Å; H58-P60 VanDerWaalsContact O-N 3.11Å; H58-P66 HydrophobicContact CB-CB 4.12Å; H58-P66 WeakPolarHBondContact O-CB 3.38Å; H58-E67 IonicContact CD2-OE1 3.63Å; H58-E67 PolarHBondContact CD2-OE1 2.65Å
59D98.3Very high97.7Very high42 Ų4268.5 Ų68.523%0.22536%0.357CS..  trans-59.7111.8172.6-179.4-6.7000109.6S55 L61 K62 W63S55-D59 VanDerWaalsContact O-CB 3.29Å; S55-D59 WeakPolarHBondContact O-CB 3.49Å; S55-D59 PolarHBondContact O-N 2.97Å; D59-L61 PolarHBondContact O-N 3.4Å; D59-L61 VanDerWaalsContact O-N 3.16Å; D59-L61 VanDerWaalsContact OD1-CB 3.3Å; D59-L61 WeakPolarHBondContact OD1-CB 3.14Å; D59-L61 PolarHBondContact OD1-N 3.17Å; D59-K62 HydrophobicContact CB-CB 4.3Å; D59-K62 HydrophobicContact CB-CD 4.23Å; D59-K62 HydrophobicContact CB-CG 4.34Å; D59-K62 PolarHBondContact O-N 3.02Å; D59-K62 WeakPolarHBondContact OD2-CE 3.4Å; D59-K62 IonicContact OD2-NZ 3.56Å; D59-W63 PolarHBondContact O-N 2.97Å
60P97.4Very high97.7Very high93 Ų9369.6 Ų69.660%0.60436%0.361SS*.THydrogen-bonded Turntrans-67.3-16-175.928.4-35.3000113H58 K62 P66H58-P60 WeakPolarHBondContact O-CD 3.25Å; H58-P60 VanDerWaalsContact O-N 3.11Å; P60-K62 VanDerWaalsContact C-N 3.29Å; P60-P66 HydrophobicContact CB-CG 4.42Å
61L96.5Very high97.7Very high164 Ų16463.2 Ų63.286%0.85933%0.334SS*.THydrogen-bonded Turntrans-74.5-22.8172.6-58.5176.8000112D59D59-L61 PolarHBondContact O-N 3.4Å; D59-L61 VanDerWaalsContact O-N 3.16Å; D59-L61 VanDerWaalsContact OD1-CB 3.3Å; D59-L61 WeakPolarHBondContact OD1-CB 3.14Å; D59-L61 PolarHBondContact OD1-N 3.17Å
62K94.6Very high97.7Very high109 Ų10963.2 Ų63.247%0.47434%0.339SS..THydrogen-bonded Turntrans-103.6-34.9178.6-65.4177.6-172.8166.90112.6D59 P60D59-K62 HydrophobicContact CB-CB 4.3Å; D59-K62 HydrophobicContact CB-CD 4.23Å; D59-K62 HydrophobicContact CB-CG 4.34Å; D59-K62 PolarHBondContact O-N 3.02Å; D59-K62 WeakPolarHBondContact OD2-CE 3.4Å; D59-K62 IonicContact OD2-NZ 3.56Å; P60-K62 VanDerWaalsContact C-N 3.29Å
63W97.4Very high97.6Very high3 Ų361.2 Ų61.21%0.01133%0.326CS..SBendtrans-123.3102.3-173.8-59107.9000110.4R19 V56 N57 D59 N65 P66 R73 F74 R88 V89R19-W63 HydrophobicContact CG-CD2 4.5Å; R19-W63 HydrophobicContact CG-CZ2 4.41Å; V56-W63 PolarHBondContact O-NE1 3.35Å; N57-W63 VanDerWaalsContact C-CD1 3.4Å; D59-W63 PolarHBondContact O-N 2.97Å; W63-N65 PolarHBondContact O-N 3.49Å; W63-P66 HydrophobicContact CB-CB 4.29Å; W63-P66 WeakPolarHBondContact O-CD 3.2Å; W63-R73 HydrophobicContact CZ3-CG 4.5Å; W63-F74 AromaticContact CH2-CE1 3.69Å; W63-F74 HydrophobicContact CH2-CE1 3.69Å; W63-F74 AromaticContact CH2-CZ 3.83Å; W63-F74 HydrophobicContact CH2-CZ 3.83Å; W63-F74 AromaticContact CZ3-CE1 3.79Å; W63-F74 HydrophobicContact CZ3-CE1 3.79Å; W63-F74 AromaticContact CZ3-CZ 3.79Å; W63-F74 HydrophobicContact CZ3-CZ 3.79Å; W63-R88 HydrophobicContact CH2-CB 4.15Å; W63-R88 HydrophobicContact CZ2-CB 3.86Å; W63-V89 HydrophobicContact CH2-CG2 3.87Å; W63-V89 HydrophobicContact CZ2-CG2 4.05Å
64P95.6Very high97.6Very high86 Ų8661.1 Ų61.156%0.55833%0.325SS*.SBendtrans-61.6133.6175.3-22.133000110.9R73P64-R73 PolarHBondContact O-NH1 3.35Å; P64-R73 PolarHBondContact O-NH2 2.82Å
65N97.4Very high97.6Very high112 Ų11257.9 Ų57.960%0.59932%0.316SS*.SBendtrans49.464.1-176-54.3-47.7000112.2W63 E67 N68 R73W63-N65 PolarHBondContact O-N 3.49Å; N65-E67 PolarHBondContact O-N 2.86Å; N65-N68 HydrophobicContact CB-CB 4.18Å; N65-N68 PolarHBondContact O-N 2.91Å; N65-N68 VanDerWaalsContact O-N 3.09Å; N65-R73 PolarHBondContact O-NH2 2.97Å; N65-R73 VanDerWaalsContact O-NH2 3.08Å
66P97.6Very high97.5Very high21 Ų2158.3 Ų58.314%0.13631%0.314CS..THydrogen-bonded Turntrans-65.2-25.5-170.725.7-33.1000113.3R19 H58 P60 W63 N68R19-P66 VanDerWaalsContact CZ-O 3.29Å; R19-P66 PolarHBondContact NH1-O 3.46Å; R19-P66 PolarHBondContact NH2-O 2.96Å; H58-P66 HydrophobicContact CB-CB 4.12Å; H58-P66 WeakPolarHBondContact O-CB 3.38Å; P60-P66 HydrophobicContact CB-CG 4.42Å; W63-P66 HydrophobicContact CB-CB 4.29Å; W63-P66 WeakPolarHBondContact O-CD 3.2Å; P66-N68 VanDerWaalsContact C-N 3.31Å
67E97.1Very high97.3Very high112 Ų11267 Ų6752%0.52335%0.349SS..THydrogen-bonded Turntrans-85.1-0178.7-53.6-54.7137.900113.6F20 H58 N65F20-E67 VanDerWaalsContact CE2-O 3.3Å; F20-E67 WeakPolarHBondContact CE2-O 3.27Å; H58-E67 IonicContact CD2-OE1 3.63Å; H58-E67 PolarHBondContact CD2-OE1 2.65Å; N65-E67 PolarHBondContact O-N 2.86Å
68N97.9Very high97.2Very high91 Ų9173.6 Ų73.649%0.48739%0.385SS..SBendtrans-93.9131.1173.5-69.9-2.1000109.3R19 N65 P66 D70 R73R19-N68 PolarHBondContact NH2-O 2.94Å; N65-N68 HydrophobicContact CB-CB 4.18Å; N65-N68 PolarHBondContact O-N 2.91Å; N65-N68 VanDerWaalsContact O-N 3.09Å; P66-N68 VanDerWaalsContact C-N 3.31Å; N68-D70 PolarHBondContact O-N 2.87Å; N68-R73 PolarHBondContact O-NH2 2.97Å
69F98.1Very high97Very high89 Ų8974.7 Ų74.739%0.3940%0.398SS..  trans-79.5102.5168.6-174-92.5000109.4F13 E16 A17 F20 P71F13-F69 AromaticContact CD2-CE1 3.94Å; F13-F69 HydrophobicContact CD2-CE1 3.94Å; F13-F69 AromaticContact CD2-CZ 3.64Å; F13-F69 HydrophobicContact CD2-CZ 3.64Å; F13-F69 AromaticContact CE2-CE1 3.91Å; F13-F69 HydrophobicContact CE2-CE1 3.91Å; F13-F69 AromaticContact CE2-CZ 3.53Å; F13-F69 HydrophobicContact CE2-CZ 3.53Å; F13-F69 HydrophobicContact CZ-CZ 4.45Å; E16-F69 HydrophobicContact CB-CE2 4.28Å; E16-F69 HydrophobicContact CB-CZ 4.48Å; E16-F69 HydrophobicContact CG-CD2 3.82Å; E16-F69 HydrophobicContact CG-CE2 3.82Å; E16-F69 HydrophobicContact CG-CG 4.26Å; E16-F69 HydrophobicContact CG-CZ 4.25Å; A17-F69 HydrophobicContact CB-CE2 4.23Å; F20-F69 HydrophobicContact CB-CD2 3.9Å; F20-F69 AromaticContact CD1-CD2 3.86Å; F20-F69 HydrophobicContact CD1-CD2 3.86Å; F20-F69 HydrophobicContact CD2-CB 4.3Å; F20-F69 HydrophobicContact CE2-CB 4.47Å; F20-F69 HydrophobicContact CG-CB 4.35Å; F20-F69 AromaticContact CG-CD2 3.85Å; F20-F69 HydrophobicContact CG-CD2 3.85Å; F69-P71 HydrophobicContact CD1-CG 4.27Å; F69-P71 HydrophobicContact CE1-CG 3.62Å; F69-P71 HydrophobicContact CZ-CG 4.16Å
70D98.3Very high96.9Very high70 Ų7077.3 Ų77.337%0.37441%0.412SS..  trans-133.996.5-177.8179.112000111.4E16 N68 A72 R73E16-D70 VanDerWaalsContact CD-O 3.3Å; E16-D70 WeakPolarHBondContact CG-O 3.45Å; E16-D70 PolarHBondContact OE1-N 3.16Å; N68-D70 PolarHBondContact O-N 2.87Å; D70-A72 VanDerWaalsContact C-N 3.26Å; D70-A72 PolarHBondContact O-N 3.28Å; D70-A72 WeakPolarHBondContact OD1-CB 3.4Å; D70-A72 PolarHBondContact OD1-N 2.88Å; D70-R73 WeakPolarHBondContact O-CB 3.3Å; D70-R73 PolarHBondContact O-N 3.43Å
71P98.3Very high96.9Very high11 Ų1174.4 Ų74.47%0.07139%0.391CS..G310 helixtrans-58.7-35.1174.8-28.337.8000113.5Y9 A12 F13 F69 R73 F74Y9-P71 HydrophobicContact CE1-CB 4.33Å; Y9-P71 HydrophobicContact CE2-CB 4.38Å; A12-P71 HydrophobicContact CB-CB 4.5Å; A12-P71 WeakPolarHBondContact CB-O 3.46Å; F13-P71 HydrophobicContact CB-CB 4.35Å; F13-P71 HydrophobicContact CB-CG 4.41Å; F13-P71 HydrophobicContact CD2-CG 4.23Å; F69-P71 HydrophobicContact CD1-CG 4.27Å; F69-P71 HydrophobicContact CE1-CG 3.62Å; F69-P71 HydrophobicContact CZ-CG 4.16Å; P71-R73 PolarHBondContact O-N 3.48Å; P71-F74 PolarHBondContact O-N 2.86Å; P71-F74 VanDerWaalsContact O-N 3.1Å
72A97.8Very high96.9Very high48 Ų4868.9 Ų68.940%0.39736%0.362SS..G310 helixtrans-63.8-18.7-175.100000112.5D70 F74 L75D70-A72 VanDerWaalsContact C-N 3.26Å; D70-A72 PolarHBondContact O-N 3.28Å; D70-A72 WeakPolarHBondContact OD1-CB 3.4Å; D70-A72 PolarHBondContact OD1-N 2.88Å; A72-F74 PolarHBondContact O-N 2.78Å; A72-F74 VanDerWaalsContact O-N 3.09Å; A72-L75 HydrophobicContact CB-CD1 4.49Å; A72-L75 WeakPolarHBondContact O-CB 3.41Å; A72-L75 PolarHBondContact O-N 2.85Å
73R97.4Very high96.9Very high34 Ų3471.8 Ų71.813%0.12838%0.375CS..G310 helixtrans-46.8-34.5169.1-175.1-168.8-55.9-74.67.8114.1E16 W63 P64 N65 N68 D70 P71 L85E16-R73 IonicContact OE1-CZ 3.15Å; E16-R73 IonicContact OE1-NE 3.93Å; E16-R73 PolarHBondContact OE1-NE 3.38Å; E16-R73 IonicContact OE1-NH2 3.2Å; E16-R73 IonicContact OE2-NE 3.38Å; E16-R73 PolarHBondContact OE2-NE 2.9Å; W63-R73 HydrophobicContact CZ3-CG 4.5Å; P64-R73 PolarHBondContact O-NH1 3.35Å; P64-R73 PolarHBondContact O-NH2 2.82Å; N65-R73 PolarHBondContact O-NH2 2.97Å; N65-R73 VanDerWaalsContact O-NH2 3.08Å; N68-R73 PolarHBondContact O-NH2 2.97Å; D70-R73 WeakPolarHBondContact O-CB 3.3Å; D70-R73 PolarHBondContact O-N 3.43Å; P71-R73 PolarHBondContact O-N 3.48Å; R73-L85 VanDerWaalsContact O-CD1 3.32Å; R73-L85 WeakPolarHBondContact O-CD1 3.45Å
74F98.2Very high96.7Very high0 Ų075.7 Ų75.70%040%0.396CS..G310 helixtrans-93.13.6-177.4-68.1-76.3000114A12 E16 R19 W63 P71 A72 I81 N82 L85 T86 V89A12-F74 HydrophobicContact CB-CB 4Å; E16-F74 HydrophobicContact CB-CD2 4.08Å; E16-F74 HydrophobicContact CB-CE2 3.81Å; E16-F74 VanDerWaalsContact OE2-CE2 3.25Å; E16-F74 WeakPolarHBondContact OE2-CE2 3.29Å; R19-F74 HydrophobicContact CB-CZ 4.41Å; W63-F74 AromaticContact CH2-CE1 3.69Å; W63-F74 HydrophobicContact CH2-CE1 3.69Å; W63-F74 AromaticContact CH2-CZ 3.83Å; W63-F74 HydrophobicContact CH2-CZ 3.83Å; W63-F74 AromaticContact CZ3-CE1 3.79Å; W63-F74 HydrophobicContact CZ3-CE1 3.79Å; W63-F74 AromaticContact CZ3-CZ 3.79Å; W63-F74 HydrophobicContact CZ3-CZ 3.79Å; P71-F74 PolarHBondContact O-N 2.86Å; P71-F74 VanDerWaalsContact O-N 3.1Å; A72-F74 PolarHBondContact O-N 2.78Å; A72-F74 VanDerWaalsContact O-N 3.09Å; F74-I81 HydrophobicContact CB-CD1 4.1Å; F74-N82 PolarHBondContact O-N 2.97Å; F74-L85 HydrophobicContact CD1-CB 4.04Å; F74-L85 HydrophobicContact CE1-CB 4.34Å; F74-T86 HydrophobicContact CB-CG2 4.35Å; F74-T86 HydrophobicContact CD1-CG2 3.71Å; F74-T86 HydrophobicContact CE1-CG2 4.44Å; F74-T86 HydrophobicContact CG-CG2 4.32Å; F74-V89 HydrophobicContact CE1-CG2 3.69Å; F74-V89 HydrophobicContact CZ-CG2 3.57Å
75L97.9Very high96.7Very high39 Ų3973.5 Ų73.520%0.20438%0.379CS..BIsolated β-bridgetrans-97.1143.5178-57.4175.7000110.6P8 Y9 A12 A72 L80 I81P8-L75 HydrophobicContact CB-CD2 4.06Å; Y9-L75 HydrophobicContact CD2-CD1 3.78Å; Y9-L75 HydrophobicContact CE2-CD1 4.27Å; A12-L75 HydrophobicContact CB-CD2 3.79Å; A12-L75 HydrophobicContact CB-CG 4.05Å; A72-L75 HydrophobicContact CB-CD1 4.49Å; A72-L75 WeakPolarHBondContact O-CB 3.41Å; A72-L75 PolarHBondContact O-N 2.85Å; L75-L80 CarbonylContact C-O 3.52Å; L75-L80 VanDerWaalsContact CA-O 3.29Å; L75-L80 WeakPolarHBondContact CA-O 3.42Å; L75-I81 HydrophobicContact CD2-CD1 4.24Å
76D96.1Very high96.6Very high60 Ų6068.7 Ų68.732%0.32135%0.354SS..  trans-85-176.2167.666.426000111.7D78 G79 L80D76-D78 PolarHBondContact O-N 2.82Å; D76-D78 WeakPolarHBondContact OD1-CA 3.14Å; D76-D78 PolarHBondContact OD1-N 3.38Å; D76-G79 PolarHBondContact O-N 3.22Å; D76-G79 VanDerWaalsContact O-N 3.07Å; D76-G79 PolarHBondContact OD1-N 3.08Å; D76-G79 VanDerWaalsContact OD1-N 3.13Å; D76-L80 PolarHBondContact N-O 3.14Å; D76-L80 PolarHBondContact OD1-N 3.38Å; D76-L80 WeakPolarHBondContact OD2-CB 3.4Å
77K95.2Very high96.5Very high214 Ų21472 Ų7293%0.9338%0.378SS*.THydrogen-bonded Turntrans-64.1-23.5-177.7-65.3179.6-179.2177.70113.3G79K77-G79 VanDerWaalsContact C-N 3.32Å
78D95Very high96.5Very high139 Ų13972.4 Ų72.474%0.74337%0.374SS*.THydrogen-bonded Turntrans-93.21.8-179.9-57.5-41.7000111.4D76 L80D76-D78 PolarHBondContact O-N 2.82Å; D76-D78 WeakPolarHBondContact OD1-CA 3.14Å; D76-D78 PolarHBondContact OD1-N 3.38Å; D78-L80 VanDerWaalsContact C-N 3.3Å; D78-L80 HydrophobicContact CB-CG 4.46Å
79G95Very high96.5Very high32 Ų3269 Ų6933%0.3336%0.357SS..SBendtrans77.913.7-178.300000113.7P8 D76 K77P8-G79 WeakPolarHBondContact CB-O 3.3Å; P8-G79 VanDerWaalsContact CG-O 3.27Å; P8-G79 WeakPolarHBondContact CG-O 3.31Å; D76-G79 PolarHBondContact O-N 3.22Å; D76-G79 VanDerWaalsContact O-N 3.07Å; D76-G79 PolarHBondContact OD1-N 3.08Å; D76-G79 VanDerWaalsContact OD1-N 3.13Å; K77-G79 VanDerWaalsContact C-N 3.32Å
80L96Very high96.5Very high96 Ų9666.9 Ų66.950%0.50335%0.349SS..  trans-91.1162.2176.1-59.7176.7000110.9L75 D76 D78 N82L75-L80 CarbonylContact C-O 3.52Å; L75-L80 VanDerWaalsContact CA-O 3.29Å; L75-L80 WeakPolarHBondContact CA-O 3.42Å; D76-L80 PolarHBondContact N-O 3.14Å; D76-L80 PolarHBondContact OD1-N 3.38Å; D76-L80 WeakPolarHBondContact OD2-CB 3.4Å; D78-L80 VanDerWaalsContact C-N 3.3Å; D78-L80 HydrophobicContact CB-CG 4.46Å; L80-N82 PolarHBondContact O-N 3.03Å
81I97.1Very high96.5Very high33 Ų3364 Ų6417%0.16933%0.333CS..BIsolated β-bridgetrans-68.9124.1177.3-85.6-66000111.2P8 L11 A12 F74 L75 K83 T86P8-I81 HydrophobicContact CB-CG1 4.23Å; L11-I81 HydrophobicContact CB-CD1 3.92Å; L11-I81 HydrophobicContact CB-CG1 3.75Å; L11-I81 HydrophobicContact CD1-CG1 4.08Å; A12-I81 HydrophobicContact CB-CD1 3.79Å; F74-I81 HydrophobicContact CB-CD1 4.1Å; L75-I81 HydrophobicContact CD2-CD1 4.24Å; I81-K83 HydrophobicContact CG2-CG 4.26Å; I81-K83 PolarHBondContact O-N 3.13Å; I81-K83 VanDerWaalsContact O-N 3.09Å; I81-T86 HydrophobicContact CD1-CG2 4.34Å; I81-T86 HydrophobicContact CG2-CG2 3.88Å
82N96.5Very high96.5Very high48 Ų4864.8 Ų64.826%0.25734%0.335SS..  trans-77.295169.6-174.1-27.7000110.2F74 L80 D84 L85 T86F74-N82 PolarHBondContact O-N 2.97Å; L80-N82 PolarHBondContact O-N 3.03Å; N82-D84 VanDerWaalsContact C-N 3.25Å; N82-D84 PolarHBondContact O-N 3.07Å; N82-D84 WeakPolarHBondContact OD1-CB 3.5Å; N82-D84 PolarHBondContact OD1-N 3.43Å; N82-D84 VanDerWaalsContact OD1-N 3.13Å; N82-L85 HydrophobicContact CB-CB 4.29Å; N82-L85 HydrophobicContact CB-CD1 4.24Å; N82-L85 HydrophobicContact CB-CG 4.39Å; N82-L85 PolarHBondContact O-N 3.39Å; N82-L85 PolarHBondContact OD1-N 2.93Å; N82-L85 VanDerWaalsContact OD1-N 3.15Å; N82-T86 WeakPolarHBondContact O-CG2 3.28Å; N82-T86 PolarHBondContact O-N 3.27Å
83K94.1Very high96.5Very high169 Ų16963.4 Ų63.474%0.73532%0.323SS*.Hα-helixtrans-57.7-36-178.9-67.1-175.1-178.7177.10113.3I81 T86 S87I81-K83 HydrophobicContact CG2-CG 4.26Å; I81-K83 PolarHBondContact O-N 3.13Å; I81-K83 VanDerWaalsContact O-N 3.09Å; K83-T86 WeakPolarHBondContact CA-OG1 3.21Å; K83-T86 PolarHBondContact O-N 2.98Å; K83-T86 PolarHBondContact O-OG1 3.18Å; K83-S87 PolarHBondContact O-N 2.69Å; K83-S87 VanDerWaalsContact O-N 3.07Å
84D94.9Very high96.4Very high86 Ų8666.3 Ų66.346%0.4635%0.345SS..Hα-helixtrans-61.9-49.2178.3177.875.3000110.8N82 T86 S87 R88N82-D84 VanDerWaalsContact C-N 3.25Å; N82-D84 PolarHBondContact O-N 3.07Å; N82-D84 WeakPolarHBondContact OD1-CB 3.5Å; N82-D84 PolarHBondContact OD1-N 3.43Å; N82-D84 VanDerWaalsContact OD1-N 3.13Å; D84-T86 PolarHBondContact O-N 3.39Å; D84-S87 PolarHBondContact O-N 3.36Å; D84-S87 PolarHBondContact O-OG 2.96Å; D84-R88 WeakPolarHBondContact O-CG 3.47Å; D84-R88 IonicContact OD1-NH2 3.85Å; D84-R88 IonicContact OD2-CZ 3.21Å; D84-R88 IonicContact OD2-NE 2.8Å; D84-R88 PolarHBondContact OD2-NE 3.4Å; D84-R88 VanDerWaalsContact OD2-NE 3.15Å; D84-R88 IonicContact OD2-NH2 2.65Å; D84-R88 PolarHBondContact OD2-NH2 3.34Å
85L95.3Very high96.4Very high39 Ų3969 Ų6920%0.20437%0.372CS..Hα-helixtrans-63.5-43.6176.7-71.1179.3000112.4R73 F74 N82 S87 R88R73-L85 VanDerWaalsContact O-CD1 3.32Å; R73-L85 WeakPolarHBondContact O-CD1 3.45Å; F74-L85 HydrophobicContact CD1-CB 4.04Å; F74-L85 HydrophobicContact CE1-CB 4.34Å; N82-L85 HydrophobicContact CB-CB 4.29Å; N82-L85 HydrophobicContact CB-CD1 4.24Å; N82-L85 HydrophobicContact CB-CG 4.39Å; N82-L85 PolarHBondContact O-N 3.39Å; N82-L85 PolarHBondContact OD1-N 2.93Å; N82-L85 VanDerWaalsContact OD1-N 3.15Å; L85-S87 PolarHBondContact O-N 3.05Å; L85-R88 WeakPolarHBondContact O-CB 3.32Å; L85-R88 PolarHBondContact O-N 2.96Å; L85-R88 VanDerWaalsContact O-N 3.09Å
86T95.8Very high96.4Very high12 Ų1277.2 Ų77.27%0.07441%0.406CS..Hα-helixtrans-60.9-33.6179.661.70000112.8Y15 F74 I81 N82 K83 D84 R88 V89Y15-T86 HydrophobicContact CD1-CG2 4.2Å; Y15-T86 HydrophobicContact CD2-CG2 3.5Å; Y15-T86 VanDerWaalsContact CD2-CG2 3.5Å; Y15-T86 HydrophobicContact CE1-CG2 4.4Å; Y15-T86 HydrophobicContact CE2-CG2 3.72Å; Y15-T86 HydrophobicContact CG-CG2 3.77Å; F74-T86 HydrophobicContact CB-CG2 4.35Å; F74-T86 HydrophobicContact CD1-CG2 3.71Å; F74-T86 HydrophobicContact CE1-CG2 4.44Å; F74-T86 HydrophobicContact CG-CG2 4.32Å; I81-T86 HydrophobicContact CD1-CG2 4.34Å; I81-T86 HydrophobicContact CG2-CG2 3.88Å; N82-T86 WeakPolarHBondContact O-CG2 3.28Å; N82-T86 PolarHBondContact O-N 3.27Å; K83-T86 WeakPolarHBondContact CA-OG1 3.21Å; K83-T86 PolarHBondContact O-N 2.98Å; K83-T86 PolarHBondContact O-OG1 3.18Å; D84-T86 PolarHBondContact O-N 3.39Å; T86-R88 PolarHBondContact O-N 3.28Å; T86-V89 PolarHBondContact O-N 3.39Å
87S95.1Very high96.4Very high90 Ų9083.3 Ų83.363%0.62942%0.424SS*.THydrogen-bonded Turntrans-70.7-12.4178.874.30000114.4K83 D84 L85K83-S87 PolarHBondContact O-N 2.69Å; K83-S87 VanDerWaalsContact O-N 3.07Å; D84-S87 PolarHBondContact O-N 3.36Å; D84-S87 PolarHBondContact O-OG 2.96Å; L85-S87 PolarHBondContact O-N 3.05Å
88R96.6Very high96.6Very high120 Ų12079 Ų7945%0.45340%0.402SS..THydrogen-bonded Turntrans-86.4-13.5178.6-61.6170.9-171.9-150.5-0113.1W63 D84 L85 T86 M90W63-R88 HydrophobicContact CH2-CB 4.15Å; W63-R88 HydrophobicContact CZ2-CB 3.86Å; D84-R88 WeakPolarHBondContact O-CG 3.47Å; D84-R88 IonicContact OD1-NH2 3.85Å; D84-R88 IonicContact OD2-CZ 3.21Å; D84-R88 IonicContact OD2-NE 2.8Å; D84-R88 PolarHBondContact OD2-NE 3.4Å; D84-R88 VanDerWaalsContact OD2-NE 3.15Å; D84-R88 IonicContact OD2-NH2 2.65Å; D84-R88 PolarHBondContact OD2-NH2 3.34Å; L85-R88 WeakPolarHBondContact O-CB 3.32Å; L85-R88 PolarHBondContact O-N 2.96Å; L85-R88 VanDerWaalsContact O-N 3.09Å; T86-R88 PolarHBondContact O-N 3.28Å; R88-M90 PolarHBondContact O-N 2.89Å
89V98.2Very high96.7Very high20 Ų2074.8 Ų74.812%0.12138%0.383CS..  trans-72118.1177.5-179.20000109.2Y15 M18 R19 W63 F74 T86Y15-V89 HydrophobicContact CD1-CB 4.38Å; Y15-V89 HydrophobicContact CD1-CG2 4.21Å; M18-V89 HydrophobicContact CB-CG1 4.22Å; R19-V89 HydrophobicContact CB-CG1 4.02Å; R19-V89 HydrophobicContact CB-CG2 4.1Å; R19-V89 HydrophobicContact CG-CG2 4.47Å; W63-V89 HydrophobicContact CH2-CG2 3.87Å; W63-V89 HydrophobicContact CZ2-CG2 4.05Å; F74-V89 HydrophobicContact CE1-CG2 3.69Å; F74-V89 HydrophobicContact CZ-CG2 3.57Å; T86-V89 PolarHBondContact O-N 3.39Å
90M97.9Very high96.9Very high45 Ų4581.9 Ų81.922%0.22241%0.412CS..  trans-100.8102.2180-173.1172-71.100109.7V51 Q53 V56 N57 R88V51-M90 HydrophobicContact CG1-SD 4.49Å; Q53-M90 HydrophobicContact CB-CG 4.12Å; Q53-M90 WeakPolarHBondContact CB-O 3.34Å; Q53-M90 HydrophobicContact CG-CG 3.86Å; Q53-M90 HydrophobicContact CG-SD 4.16Å; V56-M90 HydrophobicContact CB-CB 4.11Å; V56-M90 HydrophobicContact CB-SD 4.35Å; V56-M90 HydrophobicContact CG1-CB 3.88Å; V56-M90 HydrophobicContact CG1-CE 4.41Å; V56-M90 HydrophobicContact CG2-CE 4.28Å; V56-M90 HydrophobicContact CG2-SD 3.89Å; N57-M90 PolarHBondContact ND2-O 2.84Å; N57-M90 PolarHBondContact OD1-N 3.37Å; R88-M90 PolarHBondContact O-N 2.89Å
91I97.8Very high97Very high9 Ų978.3 Ų78.35%0.04640%0.398CS..SBendtrans-137.2-24.4176.4-163.564.2000112.9M18 F23 V24 Q53M18-I91 HydrophobicContact CB-CG2 4.2Å; M18-I91 HydrophobicContact CG-CG2 4.37Å; M18-I91 HydrophobicContact SD-CG2 3.92Å; F23-I91 HydrophobicContact CD1-CD1 4.26Å; F23-I91 HydrophobicContact CD1-CG1 4.4Å; F23-I91 HydrophobicContact CE1-CD1 4.31Å; F23-I91 HydrophobicContact CE1-CG1 3.96Å; F23-I91 HydrophobicContact CZ-CG1 4.34Å; V24-I91 HydrophobicContact CB-CD1 4.13Å; Q53-I91 PolarHBondContact NE2-O 3.33Å; Q53-I91 VanDerWaalsContact OE1-C 3.31Å; Q53-I91 PolarHBondContact OE1-O 3.02Å
92F97.9Very high97Very high27 Ų2778.1 Ų78.112%0.11840%0.396CS..SBendtrans-102.414.2180-66-67.7000113.4M18 C99 E102 K106M18-F92 HydrophobicContact SD-CE2 3.71Å; M18-F92 HydrophobicContact SD-CZ 4.12Å; F92-C99 HydrophobicContact CB-CB 3.85Å; F92-C99 HydrophobicContact CD1-CB 3.78Å; F92-C99 HydrophobicContact CG-CB 4.27Å; F92-C99 WeakPolarHBondContact O-CB 3.38Å; F92-C99 PolarHBondContact O-N 2.93Å; F92-E102 HydrophobicContact CB-CB 4.19Å; F92-E102 HydrophobicContact CB-CG 4.16Å; F92-E102 HydrophobicContact CD1-CB 4.08Å; F92-E102 HydrophobicContact CD1-CG 4.32Å; F92-E102 HydrophobicContact CD2-CB 4.23Å; F92-E102 HydrophobicContact CD2-CG 3.57Å; F92-E102 HydrophobicContact CE2-CG 4.01Å; F92-E102 HydrophobicContact CG-CB 3.9Å; F92-E102 HydrophobicContact CG-CG 3.75Å; F92-K106 HydrophobicContact CE2-CG 4.29Å
93S97.4Very high97Very high20 Ų2081.9 Ų81.914%0.1441%0.412CS..  trans55.1-174.4-170.4-169.90000112.7
94V96.9Very high97.2Very high95 Ų9578.3 Ų78.358%0.57640%0.401SS*.  trans-143.1168.4179.1-66.50000111.2
95G97.2Very high97.3Very high55 Ų5576 Ų7657%0.56739%0.391SS*.G310 helixtrans72.5-149.7176.100000114.1R97 R98G95-R97 PolarHBondContact O-N 2.86Å; G95-R97 VanDerWaalsContact O-N 3.15Å; G95-R98 WeakPolarHBondContact O-CG 3.36Å; G95-R98 PolarHBondContact O-N 3.4Å
96K97.3Very high97.4Very high213 Ų21376.3 Ų76.393%0.92639%0.391SS*.G310 helixtrans-64.1-19-171.3-66.2-68.7-175178.70114.8
97R97.8Very high97.4Very high188 Ų18878.4 Ų78.471%0.70940%0.401SS*.G310 helixtrans-119.621.4-178.8-56.6-65.2-74.1145.7-4.5112.1G95G95-R97 PolarHBondContact O-N 2.86Å; G95-R97 VanDerWaalsContact O-N 3.15Å
98R97.9Very high97.5Very high123 Ų12378.4 Ų78.446%0.46439%0.39SS..SBendtrans-59.1152.3170.375.6178.5-65.8163.41110.6G95 I100 E102G95-R98 WeakPolarHBondContact O-CG 3.36Å; G95-R98 PolarHBondContact O-N 3.4Å; R98-I100 PolarHBondContact O-N 3.47Å; R98-E102 IonicContact CZ-OE2 3.56Å; R98-E102 IonicContact NE-OE2 3.67Å; R98-E102 IonicContact NH2-OE1 3.74Å; R98-E102 IonicContact NH2-OE2 2.65Å; R98-E102 PolarHBondContact NH2-OE2 2.88Å
99C98.3Very high97.6Very high50 Ų5076.2 Ų76.234%0.33839%0.388SS..  trans-59.7124177.6-172.40000110.5F92 G101 E102F92-C99 HydrophobicContact CB-CB 3.85Å; F92-C99 HydrophobicContact CD1-CB 3.78Å; F92-C99 HydrophobicContact CG-CB 4.27Å; F92-C99 WeakPolarHBondContact O-CB 3.38Å; F92-C99 PolarHBondContact O-N 2.93Å; C99-G101 VanDerWaalsContact C-N 3.25Å; C99-G101 PolarHBondContact O-N 2.93Å; C99-G101 PolarHBondContact SG-N 2.93Å; C99-G101 VanDerWaalsContact SG-N 3.37Å; C99-E102 HydrophobicContact CB-CB 4.48Å
100I98.3Very high97.6Very high182 Ų18275.6 Ų75.693%0.93338%0.383SS*.THydrogen-bonded Turntrans-74.7-18.3174.555.5163.9000112.5R98R98-I100 PolarHBondContact O-N 3.47Å
101G98.1Very high97.5Very high20 Ų2076.9 Ų76.921%0.20639%0.39CS..THydrogen-bonded Turntrans-95.14.8-179.700000114.4C99 E103 L104 S105C99-G101 VanDerWaalsContact C-N 3.25Å; C99-G101 PolarHBondContact O-N 2.93Å; C99-G101 PolarHBondContact SG-N 2.93Å; C99-G101 VanDerWaalsContact SG-N 3.37Å; G101-E103 PolarHBondContact O-N 3.13Å; G101-L104 PolarHBondContact O-N 3.12Å; G101-S105 WeakPolarHBondContact O-CB 3.44Å; G101-S105 PolarHBondContact O-N 3.37Å; G101-S105 PolarHBondContact O-OG 3.34Å; G101-S105 VanDerWaalsContact O-OG 3.05Å
102E97.6Very high97.4Very high29 Ų2982.8 Ų82.814%0.13642%0.416CS..Hα-helixtrans-51.7-51.3-174.9172.5174177.500112.9F92 R98 C99 S105 K106F92-E102 HydrophobicContact CB-CB 4.19Å; F92-E102 HydrophobicContact CB-CG 4.16Å; F92-E102 HydrophobicContact CD1-CB 4.08Å; F92-E102 HydrophobicContact CD1-CG 4.32Å; F92-E102 HydrophobicContact CD2-CB 4.23Å; F92-E102 HydrophobicContact CD2-CG 3.57Å; F92-E102 HydrophobicContact CE2-CG 4.01Å; F92-E102 HydrophobicContact CG-CB 3.9Å; F92-E102 HydrophobicContact CG-CG 3.75Å; R98-E102 IonicContact CZ-OE2 3.56Å; R98-E102 IonicContact NE-OE2 3.67Å; R98-E102 IonicContact NH2-OE1 3.74Å; R98-E102 IonicContact NH2-OE2 2.65Å; R98-E102 PolarHBondContact NH2-OE2 2.88Å; C99-E102 HydrophobicContact CB-CB 4.48Å; E102-S105 PolarHBondContact O-N 3.11Å; E102-K106 HydrophobicContact CG-CD 4.23Å; E102-K106 WeakPolarHBondContact O-CG 3.39Å; E102-K106 PolarHBondContact O-N 2.8Å; E102-K106 WeakPolarHBondContact OE1-CE 3.28Å; E102-K106 IonicContact OE1-NZ 3.65Å; E102-K106 PolarHBondContact OE1-NZ 2.98Å
103E96.3Very high97.4Very high128 Ų12883.9 Ų83.960%0.59842%0.423SS*.Hα-helixtrans-65.6-42.8-176.7-165.360.2-154.500111.5G101 K106 M107G101-E103 PolarHBondContact O-N 3.13Å; E103-K106 PolarHBondContact O-N 3.05Å; E103-M107 PolarHBondContact O-N 3.3Å
104L97.9Very high97.3Very high94 Ų9484.1 Ų84.149%0.49242%0.424SS..Hα-helixtrans-62.1-46.4176.6178.864.4000111.4G101 M107 Q108G101-L104 PolarHBondContact O-N 3.12Å; L104-M107 HydrophobicContact CD1-CE 3.79Å; L104-M107 PolarHBondContact O-N 3.32Å; L104-Q108 HydrophobicContact CD1-CG 4.38Å; L104-Q108 WeakPolarHBondContact O-CG 3.4Å; L104-Q108 PolarHBondContact O-N 3.05Å
105S97.6Very high97.1Very high38 Ų3883.5 Ų83.527%0.26642%0.417SS..Hα-helixtrans-63.7-42.4179.7-62.80000111.8G101 E102 Q108 L109G101-S105 WeakPolarHBondContact O-CB 3.44Å; G101-S105 PolarHBondContact O-N 3.37Å; G101-S105 PolarHBondContact O-OG 3.34Å; G101-S105 VanDerWaalsContact O-OG 3.05Å; E102-S105 PolarHBondContact O-N 3.11Å; S105-Q108 PolarHBondContact O-N 3.31Å; S105-L109 WeakPolarHBondContact O-CB 3.46Å; S105-L109 VanDerWaalsContact O-CG 3.27Å; S105-L109 WeakPolarHBondContact O-CG 3.33Å; S105-L109 PolarHBondContact O-N 2.95Å
106K96.5Very high97Very high44 Ų4484.3 Ų84.319%0.19141%0.408CS..Hα-helixtrans-61.9-44.4176.2-74.2178.3-174.5174.10111.6Y15 F92 E102 E103 F110Y15-K106 PolarHBondContact OH-NZ 3.11Å; F92-K106 HydrophobicContact CE2-CG 4.29Å; E102-K106 HydrophobicContact CG-CD 4.23Å; E102-K106 WeakPolarHBondContact O-CG 3.39Å; E102-K106 PolarHBondContact O-N 2.8Å; E102-K106 WeakPolarHBondContact OE1-CE 3.28Å; E102-K106 IonicContact OE1-NZ 3.65Å; E102-K106 PolarHBondContact OE1-NZ 2.98Å; E103-K106 PolarHBondContact O-N 3.05Å; K106-F110 VanDerWaalsContact O-CB 3.28Å; K106-F110 WeakPolarHBondContact O-CB 3.27Å; K106-F110 PolarHBondContact O-N 2.61Å
107M97Very high96.9Very high57 Ų5776.6 Ų76.628%0.28138%0.384SS..Hα-helixtrans-59.1-49.1175179.1-178.379.500111.9M1 E103 L104 F110 L111M1-M107 HydrophobicContact CE-CB 3.44Å; M1-M107 VanDerWaalsContact CE-CB 3.44Å; M1-M107 HydrophobicContact CE-CG 3.3Å; M1-M107 HydrophobicContact CE-SD 3.52Å; M1-M107 VanDerWaalsContact CE-SD 3.52Å; M1-M107 HydrophobicContact CG-CG 4.39Å; M1-M107 HydrophobicContact SD-CG 4.02Å; M1-M107 HydrophobicContact SD-SD 3.74Å; E103-M107 PolarHBondContact O-N 3.3Å; L104-M107 HydrophobicContact CD1-CE 3.79Å; L104-M107 PolarHBondContact O-N 3.32Å; M107-F110 PolarHBondContact O-N 3.23Å; M107-L111 HydrophobicContact CG-CD1 4.08Å; M107-L111 WeakPolarHBondContact O-CG 3.27Å; M107-L111 PolarHBondContact O-N 3.27Å
108Q97.8Very high96.6Very high89 Ų8973.1 Ų73.142%0.41638%0.375SS..Hα-helixtrans-61.3-49.1-179-76.2176.9-35.900111.3L104 S105 F110 L111 F112L104-Q108 HydrophobicContact CD1-CG 4.38Å; L104-Q108 WeakPolarHBondContact O-CG 3.4Å; L104-Q108 PolarHBondContact O-N 3.05Å; S105-Q108 PolarHBondContact O-N 3.31Å; Q108-F110 VanDerWaalsContact C-N 3.31Å; Q108-F110 PolarHBondContact O-N 3.49Å; Q108-L111 PolarHBondContact O-N 3.05Å; Q108-F112 HydrophobicContact CB-CD2 4.41Å; Q108-F112 HydrophobicContact CB-CE2 4.46Å; Q108-F112 WeakPolarHBondContact O-CB 3.4Å; Q108-F112 WeakPolarHBondContact O-CD2 3.4Å; Q108-F112 PolarHBondContact O-N 3.49Å
109L97.9Very high96.3Very high75 Ų7568.2 Ų68.239%0.39336%0.358SS..Hα-helixtrans-58.9-43.7177.8-72.3171.8000111.6L14 S105 I113L14-L109 HydrophobicContact CD1-CB 4.45Å; L14-L109 HydrophobicContact CD2-CB 4.07Å; S105-L109 WeakPolarHBondContact O-CB 3.46Å; S105-L109 VanDerWaalsContact O-CG 3.27Å; S105-L109 WeakPolarHBondContact O-CG 3.33Å; S105-L109 PolarHBondContact O-N 2.95Å; L109-I113 WeakPolarHBondContact O-CB 3.5Å; L109-I113 VanDerWaalsContact O-CG2 3.25Å; L109-I113 WeakPolarHBondContact O-CG2 3.49Å; L109-I113 PolarHBondContact O-N 2.68Å
110F97.7Very high96.1Very high7 Ų766.8 Ų66.83%0.03135%0.348CS..Hα-helixtrans-60.2-48176.7175.9-96.2000112.5Q4 L7 V10 L11 L14 K106 M107 Q108 I113 S114Q4-F110 HydrophobicContact CB-CD1 4.33Å; Q4-F110 HydrophobicContact CB-CE1 3.75Å; Q4-F110 HydrophobicContact CB-CE2 4.12Å; Q4-F110 HydrophobicContact CB-CZ 3.63Å; Q4-F110 HydrophobicContact CG-CD1 4.27Å; Q4-F110 HydrophobicContact CG-CD2 4.03Å; Q4-F110 HydrophobicContact CG-CE1 4.08Å; Q4-F110 HydrophobicContact CG-CE2 3.82Å; Q4-F110 HydrophobicContact CG-CG 4.25Å; Q4-F110 HydrophobicContact CG-CZ 3.85Å; L7-F110 HydrophobicContact CB-CE2 4.23Å; L7-F110 HydrophobicContact CB-CZ 4.44Å; L7-F110 HydrophobicContact CD1-CE2 4.3Å; L7-F110 HydrophobicContact CD1-CZ 3.93Å; V10-F110 HydrophobicContact CB-CE2 4.31Å; V10-F110 HydrophobicContact CG1-CD2 3.88Å; V10-F110 HydrophobicContact CG1-CE2 3.91Å; L11-F110 HydrophobicContact CD2-CD2 4.03Å; L11-F110 HydrophobicContact CD2-CE2 4.44Å; L14-F110 HydrophobicContact CD1-CB 4.01Å; L14-F110 HydrophobicContact CD1-CD2 4.39Å; K106-F110 VanDerWaalsContact O-CB 3.28Å; K106-F110 WeakPolarHBondContact O-CB 3.27Å; K106-F110 PolarHBondContact O-N 2.61Å; M107-F110 PolarHBondContact O-N 3.23Å; Q108-F110 VanDerWaalsContact C-N 3.31Å; Q108-F110 PolarHBondContact O-N 3.49Å; F110-I113 WeakPolarHBondContact O-CG2 3.24Å; F110-S114 WeakPolarHBondContact O-CB 3.36Å; F110-S114 PolarHBondContact O-N 3.37Å; F110-S114 PolarHBondContact O-OG 3.13Å
111L96.3Very high96Very high71 Ų7161.3 Ų61.337%0.37232%0.32SS..Hα-helixtrans-64.3-49.1178.9-69.5173.9000111.6M107 Q108 I113 S114 I115M107-L111 HydrophobicContact CG-CD1 4.08Å; M107-L111 WeakPolarHBondContact O-CG 3.27Å; M107-L111 PolarHBondContact O-N 3.27Å; Q108-L111 PolarHBondContact O-N 3.05Å; L111-I113 PolarHBondContact O-N 2.98Å; L111-S114 PolarHBondContact O-N 3.07Å; L111-I115 WeakPolarHBondContact O-CB 3.24Å; L111-I115 WeakPolarHBondContact O-CD1 3.39Å; L111-I115 VanDerWaalsContact O-CG1 3.29Å; L111-I115 WeakPolarHBondContact O-CG1 3.41Å; L111-I115 PolarHBondContact O-N 3.41Å
112F96.4Very high95.9Very high134 Ų13465.2 Ų65.259%0.58833%0.332SS*.Hα-helixtrans-59.7-48.9-179.8-80.6-61.6000111.7Q108 S114 L116Q108-F112 HydrophobicContact CB-CD2 4.41Å; Q108-F112 HydrophobicContact CB-CE2 4.46Å; Q108-F112 WeakPolarHBondContact O-CB 3.4Å; Q108-F112 WeakPolarHBondContact O-CD2 3.4Å; Q108-F112 PolarHBondContact O-N 3.49Å; F112-S114 PolarHBondContact O-N 3.47Å; F112-L116 WeakPolarHBondContact O-CB 3.15Å; F112-L116 WeakPolarHBondContact O-CG 3.22Å; F112-L116 PolarHBondContact O-N 2.74Å
113I97.1Very high95.8Very high50 Ų5071.7 Ų71.726%0.25636%0.355SS..Hα-helixtrans-68.2-37.8-178.6-160.164.4000111.7V10 F13 L14 L109 F110 L111 A117V10-I113 HydrophobicContact CG1-CG2 3.54Å; F13-I113 HydrophobicContact CD1-CG1 4.3Å; F13-I113 HydrophobicContact CE1-CD1 4.06Å; F13-I113 HydrophobicContact CE1-CG1 3.97Å; L14-I113 HydrophobicContact CD1-CG2 4.19Å; L14-I113 HydrophobicContact CD2-CB 4.5Å; L14-I113 HydrophobicContact CD2-CG2 4.05Å; L14-I113 HydrophobicContact CG-CG2 4.26Å; L109-I113 WeakPolarHBondContact O-CB 3.5Å; L109-I113 VanDerWaalsContact O-CG2 3.25Å; L109-I113 WeakPolarHBondContact O-CG2 3.49Å; L109-I113 PolarHBondContact O-N 2.68Å; F110-I113 WeakPolarHBondContact O-CG2 3.24Å; L111-I113 PolarHBondContact O-N 2.98Å; I113-A117 WeakPolarHBondContact O-CB 3.15Å; I113-A117 PolarHBondContact O-N 3.16Å
114S95.7Very high95.7Very high24 Ų2469.7 Ų69.717%0.16836%0.361CS..Hα-helixtrans-65-45.4179.9-59.50000110.8F110 L111 F112 H118F110-S114 WeakPolarHBondContact O-CB 3.36Å; F110-S114 PolarHBondContact O-N 3.37Å; F110-S114 PolarHBondContact O-OG 3.13Å; L111-S114 PolarHBondContact O-N 3.07Å; F112-S114 PolarHBondContact O-N 3.47Å; S114-H118 WeakPolarHBondContact O-CB 3.24Å; S114-H118 PolarHBondContact O-N 3.33Å
115I93.4Very high95.4Very high82 Ų8267.1 Ų67.142%0.42135%0.348SS..Hα-helixtrans-65.6-50.7177.4-67162.5000110.1L111 A117 H118 Q119 L158L111-I115 WeakPolarHBondContact O-CB 3.24Å; L111-I115 WeakPolarHBondContact O-CD1 3.39Å; L111-I115 VanDerWaalsContact O-CG1 3.29Å; L111-I115 WeakPolarHBondContact O-CG1 3.41Å; L111-I115 PolarHBondContact O-N 3.41Å; I115-A117 PolarHBondContact O-N 2.92Å; I115-H118 PolarHBondContact O-N 2.65Å; I115-Q119 HydrophobicContact CG2-CG 4.3Å; I115-Q119 VanDerWaalsContact O-CB 3.27Å; I115-Q119 WeakPolarHBondContact O-CB 3.45Å; I115-Q119 WeakPolarHBondContact O-CG 3.23Å; I115-Q119 PolarHBondContact O-N 2.98Å; I115-L158 HydrophobicContact CG2-CD1 4.49Å
116L94.9Very high95.2Very high72 Ų7271 Ų7138%0.37737%0.371SS..Hα-helixtrans-63.6-42.8-176.5-71.4173.4000112.2F112 Q119 C120 F122F112-L116 WeakPolarHBondContact O-CB 3.15Å; F112-L116 WeakPolarHBondContact O-CG 3.22Å; F112-L116 PolarHBondContact O-N 2.74Å; L116-Q119 PolarHBondContact O-N 3.38Å; L116-C120 WeakPolarHBondContact O-CA 3.28Å; L116-C120 VanDerWaalsContact O-CB 3.31Å; L116-C120 WeakPolarHBondContact O-CB 3.36Å; L116-C120 PolarHBondContact O-N 2.94Å; L116-F122 HydrophobicContact CB-CE2 4.02Å; L116-F122 HydrophobicContact CB-CZ 3.89Å; L116-F122 HydrophobicContact CD1-CZ 4.44Å; L116-F122 HydrophobicContact CD2-CZ 4.23Å; L116-F122 HydrophobicContact CG-CZ 4.41Å
117A94Very high95Very high51 Ų5176 Ų7642%0.42140%0.4SS..Hα-helixtrans-71.9-30.6177.700000112.8I113 I115 R152I113-A117 WeakPolarHBondContact O-CB 3.15Å; I113-A117 PolarHBondContact O-N 3.16Å; I115-A117 PolarHBondContact O-N 2.92Å; A117-R152 PolarHBondContact O-NH1 3Å
118H92.6Very high94.6Very high115 Ų11576.2 Ų76.253%0.53240%0.401SS..Hα-helixtrans-69.8-37.8174.3-176.1-78.5000111.7S114 I115 R152S114-H118 WeakPolarHBondContact O-CB 3.24Å; S114-H118 PolarHBondContact O-N 3.33Å; I115-H118 PolarHBondContact O-N 2.65Å; H118-R152 PolarHBondContact O-NH1 3.32Å
119Q91.1Very high94.1Very high21 Ų2176.9 Ų76.910%0.09841%0.413CS..Hα-helixtrans-102.5-24.8-167.4-63-70.4-25.100114.1I115 L116 L151 R152 L158I115-Q119 HydrophobicContact CG2-CG 4.3Å; I115-Q119 VanDerWaalsContact O-CB 3.27Å; I115-Q119 WeakPolarHBondContact O-CB 3.45Å; I115-Q119 WeakPolarHBondContact O-CG 3.23Å; I115-Q119 PolarHBondContact O-N 2.98Å; L116-Q119 PolarHBondContact O-N 3.38Å; Q119-L151 CarbonylContact O-C 3.43Å; Q119-L151 WeakPolarHBondContact O-CA 3.5Å; Q119-R152 PolarHBondContact O-N 2.81Å; Q119-L158 HydrophobicContact CB-CD1 4.37Å; Q119-L158 HydrophobicContact CG-CD1 3.57Å; Q119-L158 HydrophobicContact CG-CG 4.41Å
120C94.8Very high93.1Very high19 Ų1978.9 Ų78.913%0.12844%0.44CS..EExtended strand (participates in β ladder)trans-128.4148.3-171.3-57.50000112.4L116 F122 V149 T150L116-C120 WeakPolarHBondContact O-CA 3.28Å; L116-C120 VanDerWaalsContact O-CB 3.31Å; L116-C120 WeakPolarHBondContact O-CB 3.36Å; L116-C120 PolarHBondContact O-N 2.94Å; C120-F122 HydrophobicContact CB-CD2 4.5Å; C120-F122 HydrophobicContact CB-CE2 3.83Å; C120-F122 HydrophobicContact CB-CZ 4.03Å; C120-V149 HydrophobicContact CB-CG1 3.75Å; C120-T150 CarbonylContact C-O 3.24Å; C120-T150 VanDerWaalsContact CA-O 3.28Å; C120-T150 WeakPolarHBondContact CA-O 3.43Å
121D95.9Very high92.5Very high67 Ų6787.1 Ų87.136%0.35848%0.476SS..EExtended strand (participates in β ladder)trans-99.1132.3163.5-70.5-34000109.5V149 T150 R152D121-V149 WeakPolarHBondContact O-CA 3.39Å; D121-T150 PolarHBondContact N-O 3.36Å; D121-T150 PolarHBondContact O-N 3.43Å; D121-R152 VanDerWaalsContact OD1-CG 3.31Å; D121-R152 WeakPolarHBondContact OD1-CG 3.42Å
122F95.8Very high92.1Very high102 Ų10287.9 Ų87.945%0.44748%0.479SS..EExtended strand (participates in β ladder)trans-108.7125.6177.6-64.7-90.5000109.8L116 C120 V147 V149L116-F122 HydrophobicContact CB-CE2 4.02Å; L116-F122 HydrophobicContact CB-CZ 3.89Å; L116-F122 HydrophobicContact CD1-CZ 4.44Å; L116-F122 HydrophobicContact CD2-CZ 4.23Å; L116-F122 HydrophobicContact CG-CZ 4.41Å; C120-F122 HydrophobicContact CB-CD2 4.5Å; C120-F122 HydrophobicContact CB-CE2 3.83Å; C120-F122 HydrophobicContact CB-CZ 4.03Å; F122-V147 HydrophobicContact CB-CG2 4.03Å; F122-V147 HydrophobicContact CD1-CG2 3.98Å; F122-V149 HydrophobicContact CD1-CG1 4.3Å; F122-V149 HydrophobicContact CD1-CG2 3.74Å; F122-V149 HydrophobicContact CE1-CG1 3.94Å; F122-V149 HydrophobicContact CE1-CG2 3.75Å; F122-V149 HydrophobicContact CZ-CG1 4.3Å
123R95.4Very high91.8Very high165 Ų16586.6 Ų86.662%0.62348%0.478SS*.EExtended strand (participates in β ladder)trans-124.4127.4176.3-64.3-175-179.6-171.51.9110.6V147 N148R123-V147 WeakPolarHBondContact O-CG2 3.44Å; R123-N148 HydrophobicContact CB-CB 4.37Å; R123-N148 PolarHBondContact N-O 2.84Å; R123-N148 PolarHBondContact O-N 3.46Å
124A94Very high91.7Very high87 Ų8788.1 Ų88.172%0.71948%0.483SS*.EExtended strand (participates in β ladder)trans-63.5145.817300000110.5P126A124-P126 WeakPolarHBondContact O-CD 3.46Å
125N92.8Very high91.7Very high40 Ų4089.5 Ų89.521%0.21449%0.493CS..  trans-65.9116.4173.2179.17000109.8N127 E128 K146N125-N127 PolarHBondContact O-N 3.24Å; N125-N127 VanDerWaalsContact O-N 3.14Å; N125-N127 WeakPolarHBondContact OD1-CB 3.49Å; N125-N127 PolarHBondContact OD1-N 3.42Å; N125-N127 VanDerWaalsContact OD1-N 3.13Å; N125-E128 HydrophobicContact CB-CB 4.34Å; N125-E128 HydrophobicContact CB-CG 4.35Å; N125-E128 PolarHBondContact ND2-OE1 3.4Å; N125-E128 PolarHBondContact O-N 3.45Å; N125-E128 VanDerWaalsContact O-N 3.08Å; N125-K146 HydrophobicContact CB-CB 4.15Å; N125-K146 PolarHBondContact N-O 2.78Å
126P92.1Very high91.7Very high118 Ų11894.4 Ų94.477%0.76651%0.507SS*.THydrogen-bonded Turntrans-67.2-16.1-177.228.9-36.2000113.1A124 E128A124-P126 WeakPolarHBondContact O-CD 3.46Å; P126-E128 VanDerWaalsContact C-N 3.33Å
127N92.4Very high91.6Very high149 Ų14993.4 Ų93.480%0.79751%0.514SS*.THydrogen-bonded Turntrans-85.7-5.9177.9-58-40.7000112.9N125N125-N127 PolarHBondContact O-N 3.24Å; N125-N127 VanDerWaalsContact O-N 3.14Å; N125-N127 WeakPolarHBondContact OD1-CB 3.49Å; N125-N127 PolarHBondContact OD1-N 3.42Å; N125-N127 VanDerWaalsContact OD1-N 3.13Å
128E89.6Confident91.6Very high62 Ų6295.8 Ų95.829%0.2952%0.52SS..SBendtrans-97147.3174.2-81.6169.5-142.900110.7N125 P126 F145 K146N125-E128 HydrophobicContact CB-CB 4.34Å; N125-E128 HydrophobicContact CB-CG 4.35Å; N125-E128 PolarHBondContact ND2-OE1 3.4Å; N125-E128 PolarHBondContact O-N 3.45Å; N125-E128 VanDerWaalsContact O-N 3.08Å; P126-E128 VanDerWaalsContact C-N 3.33Å; E128-F145 WeakPolarHBondContact OE2-CA 3.48Å; E128-K146 VanDerWaalsContact OE1-CB 3.28Å; E128-K146 WeakPolarHBondContact OE1-CB 3.34Å; E128-K146 WeakPolarHBondContact OE1-CD 3.25Å; E128-K146 VanDerWaalsContact OE1-CG 3.24Å; E128-K146 WeakPolarHBondContact OE1-CG 3.17Å; E128-K146 PolarHBondContact OE2-N 2.88Å
129P85.9Confident91.9Very high104 Ų10492.8 Ų92.868%0.67551%0.509SS*.  trans-62.5143.1177.526.6-33.7000110.7K131P129-K131 PolarHBondContact O-N 3.03Å
130A78.3Confident92.1Very high117 Ų11793.1 Ų93.197%0.96751%0.512SS*.SBendtrans-62.2-15.3178.800000114
131K85.1Confident92.2Very high180 Ų18098 Ų9878%0.78353%0.53SS*.SBendtrans-93.6123.6176.4-69.4-174.5178.5-177.50110.4P129P129-K131 PolarHBondContact O-N 3.03Å
132M86.4Confident92.2Very high87 Ų8797.6 Ų97.643%0.42953%0.532SS..PPolyproline II helixtrans-88.1134.8174.4-165.7150.370.100110.8F134 P142 F145M132-F134 HydrophobicContact CB-CZ 4.21Å; M132-F134 HydrophobicContact CE-CE1 4Å; M132-F134 HydrophobicContact CE-CZ 4.22Å; M132-F134 HydrophobicContact CG-CE1 4.48Å; M132-F134 HydrophobicContact CG-CZ 4.39Å; M132-F134 VanDerWaalsContact O-CE2 3.23Å; M132-F134 WeakPolarHBondContact O-CE2 3.47Å; M132-P142 HydrophobicContact CE-CB 3.59Å; M132-P142 HydrophobicContact CE-CG 4.45Å; M132-P142 HydrophobicContact CG-CB 4.14Å; M132-P142 HydrophobicContact SD-CB 3.61Å; M132-F145 HydrophobicContact SD-CB 4.13Å; M132-F145 HydrophobicContact SD-CD1 3.82Å; M132-F145 HydrophobicContact SD-CE1 4.36Å; M132-F145 HydrophobicContact SD-CG 3.9Å
133N91.5Very high92.1Very high107 Ų10798.5 Ų98.557%0.57254%0.535SS*.PPolyproline II helixtrans-92.1155172.6-72.2-42.9000110.4K143N133-K143 HydrophobicContact CB-CB 4.35Å; N133-K143 HydrophobicContact CB-CD 3.9Å; N133-K143 HydrophobicContact CB-CG 4.18Å; N133-K143 PolarHBondContact O-N 2.8Å
134F94.8Very high92Very high81 Ų8196.5 Ų96.536%0.35555%0.547SS..EExtended strand (participates in β ladder)trans-124.8153.7-177.2-58.2-83.6000112.5M132 Y136 I140 K141 P142M132-F134 HydrophobicContact CB-CZ 4.21Å; M132-F134 HydrophobicContact CE-CE1 4Å; M132-F134 HydrophobicContact CE-CZ 4.22Å; M132-F134 HydrophobicContact CG-CE1 4.48Å; M132-F134 HydrophobicContact CG-CZ 4.39Å; M132-F134 VanDerWaalsContact O-CE2 3.23Å; M132-F134 WeakPolarHBondContact O-CE2 3.47Å; F134-Y136 HydrophobicContact CB-CE2 4.16Å; F134-I140 HydrophobicContact CB-CG2 3.79Å; F134-I140 HydrophobicContact CD1-CG2 3.77Å; F134-I140 HydrophobicContact CG-CG2 3.92Å; F134-K141 CarbonylContact C-O 3.52Å; F134-K141 VanDerWaalsContact CA-O 3.25Å; F134-K141 WeakPolarHBondContact CA-O 3.33Å; F134-P142 HydrophobicContact CD1-CB 4.41Å; F134-P142 HydrophobicContact CE1-CB 4.37Å
135S95.8Very high92Very high54 Ų5497.4 Ų97.438%0.37854%0.535SS..EExtended strand (participates in β ladder)trans-103.2127.8161.755.90000109.2K141S135-K141 PolarHBondContact N-O 3.19Å; S135-K141 PolarHBondContact O-N 3.44Å; S135-K141 PolarHBondContact OG-O 3.49Å
136Y92.8Very high92Very high185 Ų185102.1 Ų102.173%0.72555%0.553SS**  trans-97.7139.2-176.7-62.3-90.7000110.2F134 I140F134-Y136 HydrophobicContact CB-CE2 4.16Å; Y136-I140 HydrophobicContact CD1-CD1 4.45Å; Y136-I140 HydrophobicContact CD1-CG1 4.11Å; Y136-I140 HydrophobicContact CD1-CG2 4.48Å; Y136-I140 HydrophobicContact CE1-CD1 4.38Å; Y136-I140 HydrophobicContact CE1-CG1 4.43Å; Y136-I140 HydrophobicContact CE1-CG2 4.37Å
137G93.4Very high92.2Very high51 Ų5199.7 Ų99.753%0.52654%0.536SS..SBendtrans-168.5-151175.700000108.6T139G137-T139 PolarHBondContact N-O 2.8Å; G137-T139 PolarHBondContact O-N 3.29Å
138L94.2Very high92.3Very high101 Ų10196.9 Ų96.953%0.52952%0.521SS..SBendtrans-56.9-34169.3179.463.1000111.5I28I28-L138 HydrophobicContact CG1-CD1 4.06Å; I28-L138 HydrophobicContact CG1-CD2 4.25Å
139T97.3Very high92.6Very high51 Ų5197.2 Ų97.231%0.31353%0.527SS..SBendtrans-117.2141.6170.948.60000109.9F23 V24 G137 K141F23-T139 CarbonylContact O-C 3.6Å; F23-T139 WeakPolarHBondContact O-CA 3.47Å; V24-T139 HydrophobicContact CG2-CG2 4.11Å; G137-T139 PolarHBondContact N-O 2.8Å; G137-T139 PolarHBondContact O-N 3.29Å; T139-K141 WeakPolarHBondContact OG1-CE 3.5Å
140I97.1Very high93.1Very high29 Ų2995.1 Ų95.115%0.14951%0.512CS..  trans-83.1121.9168.9-55.9172.7000107.1F23 P25 F134 Y136F23-I140 PolarHBondContact O-N 2.93Å; P25-I140 HydrophobicContact CB-CD1 4.13Å; P25-I140 HydrophobicContact CG-CD1 3.84Å; P25-I140 HydrophobicContact CG-CG1 3.95Å; F134-I140 HydrophobicContact CB-CG2 3.79Å; F134-I140 HydrophobicContact CD1-CG2 3.77Å; F134-I140 HydrophobicContact CG-CG2 3.92Å; Y136-I140 HydrophobicContact CD1-CD1 4.45Å; Y136-I140 HydrophobicContact CD1-CG1 4.11Å; Y136-I140 HydrophobicContact CD1-CG2 4.48Å; Y136-I140 HydrophobicContact CE1-CD1 4.38Å; Y136-I140 HydrophobicContact CE1-CG1 4.43Å; Y136-I140 HydrophobicContact CE1-CG2 4.37Å
141K96.4Very high93.8Very high120 Ų12093.6 Ų93.652%0.52249%0.488SS..EExtended strand (participates in β ladder)trans-118.1138.7179.1-58.3-179-177.2-173.80109.6F134 S135 T139F134-K141 CarbonylContact C-O 3.52Å; F134-K141 VanDerWaalsContact CA-O 3.25Å; F134-K141 WeakPolarHBondContact CA-O 3.33Å; S135-K141 PolarHBondContact N-O 3.19Å; S135-K141 PolarHBondContact O-N 3.44Å; S135-K141 PolarHBondContact OG-O 3.49Å; T139-K141 WeakPolarHBondContact OG1-CE 3.5Å
142P95.1Very high93.9Very high60 Ų6091.8 Ų91.839%0.3948%0.476SS..EExtended strand (participates in β ladder)trans-61.1142.3168.128.1-33.6000109.5M132 F134 F145M132-P142 HydrophobicContact CE-CB 3.59Å; M132-P142 HydrophobicContact CE-CG 4.45Å; M132-P142 HydrophobicContact CG-CB 4.14Å; M132-P142 HydrophobicContact SD-CB 3.61Å; F134-P142 HydrophobicContact CD1-CB 4.41Å; F134-P142 HydrophobicContact CE1-CB 4.37Å; P142-F145 HydrophobicContact CB-CD1 4.12Å; P142-F145 HydrophobicContact CB-CE1 4.17Å; P142-F145 HydrophobicContact CG-CD1 4.37Å; P142-F145 HydrophobicContact CG-CE1 3.96Å
143K94.1Very high93.7Very high120 Ų12094.3 Ų94.352%0.52249%0.487SS..PPolyproline II helixtrans-65.9167.8162.6-70-164.4179.4-178.60109.1N133 F145N133-K143 HydrophobicContact CB-CB 4.35Å; N133-K143 HydrophobicContact CB-CD 3.9Å; N133-K143 HydrophobicContact CB-CG 4.18Å; N133-K143 PolarHBondContact O-N 2.8Å; K143-F145 PolarHBondContact O-N 3.01Å
144S93.8Very high93.1Very high123 Ų12392.2 Ų92.286%0.8648%0.481SS*.SBendtrans-49.1126.4178.2-169.70000111.2
145F93.4Very high92.1Very high107 Ų10792.4 Ų92.447%0.46948%0.483SS..  trans-139.8156.5176.172.4-82.6000108.5E128 M132 P142 K143 V147E128-F145 WeakPolarHBondContact OE2-CA 3.48Å; M132-F145 HydrophobicContact SD-CB 4.13Å; M132-F145 HydrophobicContact SD-CD1 3.82Å; M132-F145 HydrophobicContact SD-CE1 4.36Å; M132-F145 HydrophobicContact SD-CG 3.9Å; P142-F145 HydrophobicContact CB-CD1 4.12Å; P142-F145 HydrophobicContact CB-CE1 4.17Å; P142-F145 HydrophobicContact CG-CD1 4.37Å; P142-F145 HydrophobicContact CG-CE1 3.96Å; K143-F145 PolarHBondContact O-N 3.01Å; F145-V147 HydrophobicContact CE2-CB 4.39Å
146K93.6Very high90.9Very high138 Ų13896.1 Ų96.160%0.650%0.495SS*.  trans-113.9136.3178.1-60.9178-174.6177.60111.3N125 E128N125-K146 HydrophobicContact CB-CB 4.15Å; N125-K146 PolarHBondContact N-O 2.78Å; E128-K146 VanDerWaalsContact OE1-CB 3.28Å; E128-K146 WeakPolarHBondContact OE1-CB 3.34Å; E128-K146 WeakPolarHBondContact OE1-CD 3.25Å; E128-K146 VanDerWaalsContact OE1-CG 3.24Å; E128-K146 WeakPolarHBondContact OE1-CG 3.17Å; E128-K146 PolarHBondContact OE2-N 2.88Å
147V94.9Very high89.8Confident67 Ų6792.5 Ų92.541%0.40649%0.488SS..EExtended strand (participates in β ladder)trans-124.6133.5172.865.40000108.8F122 R123 F145 V149F122-V147 HydrophobicContact CB-CG2 4.03Å; F122-V147 HydrophobicContact CD1-CG2 3.98Å; R123-V147 WeakPolarHBondContact O-CG2 3.44Å; F145-V147 HydrophobicContact CE2-CB 4.39Å; V147-V149 HydrophobicContact CG1-CG2 4.06Å; V147-V149 HydrophobicContact CG2-CG2 4.48Å
148N95.6Very high88.8Confident90 Ų9092.4 Ų92.448%0.48148%0.475SS..EExtended strand (participates in β ladder)trans-85.8130.8168177.7-98.5000108.3R123R123-N148 HydrophobicContact CB-CB 4.37Å; R123-N148 PolarHBondContact N-O 2.84Å; R123-N148 PolarHBondContact O-N 3.46Å
149V96.1Very high88.1Confident70 Ų7091.4 Ų91.442%0.42447%0.47SS..EExtended strand (participates in β ladder)trans-122124.3-179.1-170.60000107.9C120 D121 F122 V147C120-V149 HydrophobicContact CB-CG1 3.75Å; D121-V149 WeakPolarHBondContact O-CA 3.39Å; F122-V149 HydrophobicContact CD1-CG1 4.3Å; F122-V149 HydrophobicContact CD1-CG2 3.74Å; F122-V149 HydrophobicContact CE1-CG1 3.94Å; F122-V149 HydrophobicContact CE1-CG2 3.75Å; F122-V149 HydrophobicContact CZ-CG1 4.3Å; V147-V149 HydrophobicContact CG1-CG2 4.06Å; V147-V149 HydrophobicContact CG2-CG2 4.48Å
150T95.3Very high87.1Confident59 Ų5991.6 Ų91.636%0.36247%0.473SS..EExtended strand (participates in β ladder)trans-124145.1174.352.10000109.3C120 D121C120-T150 CarbonylContact C-O 3.24Å; C120-T150 VanDerWaalsContact CA-O 3.28Å; C120-T150 WeakPolarHBondContact CA-O 3.43Å; D121-T150 PolarHBondContact N-O 3.36Å; D121-T150 PolarHBondContact O-N 3.43Å
151L93.8Very high86.2Confident86 Ų8692.4 Ų92.445%0.4548%0.484SS..EExtended strand (participates in β ladder)trans-69.2141.2172.1-69.3168.5000110Q119 E153 M155Q119-L151 CarbonylContact O-C 3.43Å; Q119-L151 WeakPolarHBondContact O-CA 3.5Å; L151-E153 WeakPolarHBondContact CB-O 3.49Å; L151-M155 HydrophobicContact CD1-CG 3.63Å; L151-M155 HydrophobicContact CD1-SD 4.25Å; L151-M155 HydrophobicContact CD2-CG 3.99Å; L151-M155 HydrophobicContact CD2-SD 4.49Å; L151-M155 HydrophobicContact CG-CG 4.49Å
152R86.9Confident85.5Confident142 Ų14289.9 Ų89.954%0.53648%0.479SS..SBendtrans-73.2-41.7174.6-72.5179.763.3-165.3-5.1111.3A117 H118 Q119 D121A117-R152 PolarHBondContact O-NH1 3Å; H118-R152 PolarHBondContact O-NH1 3.32Å; Q119-R152 PolarHBondContact O-N 2.81Å; D121-R152 VanDerWaalsContact OD1-CG 3.31Å; D121-R152 WeakPolarHBondContact OD1-CG 3.42Å
153E82.2Confident85Confident140 Ų14093 Ų9365%0.65449%0.488SS*.SBendtrans-140.6-178.4177.9-67.1-173.5175.500110.2L151L151-E153 WeakPolarHBondContact CB-O 3.49Å
154S78.5Confident84.3Confident63 Ų6392.1 Ų92.144%0.44149%0.489SS..  trans-59.8147.1174177.70000112E156S154-E156 PolarHBondContact O-N 2.83Å; S154-E156 VanDerWaalsContact OG-CG 3.23Å; S154-E156 WeakPolarHBondContact OG-CG 3.45Å; S154-E156 PolarHBondContact OG-N 3.21Å; S154-E156 PolarHBondContact OG-OE1 3.15Å
155M74.9Confident83.8Confident84 Ų8491.5 Ų91.541%0.41448%0.476SS..THydrogen-bonded Turntrans-70-4174.5-69.6-164.480.200113.6L151 L157 L158 D159L151-M155 HydrophobicContact CD1-CG 3.63Å; L151-M155 HydrophobicContact CD1-SD 4.25Å; L151-M155 HydrophobicContact CD2-CG 3.99Å; L151-M155 HydrophobicContact CD2-SD 4.49Å; L151-M155 HydrophobicContact CG-CG 4.49Å; M155-L157 PolarHBondContact O-N 3.25Å; M155-L158 HydrophobicContact CE-CD1 4.31Å; M155-L158 WeakPolarHBondContact O-CB 3.5Å; M155-L158 PolarHBondContact O-N 3.5Å; M155-D159 PolarHBondContact O-N 2.84Å
156E70.4Confident83.2Confident133 Ų13391.9 Ų91.962%0.62148%0.479SS*.Hα-helixtrans-47.9-39.2-176.1-84159.8-133.300114.7S154 S160S154-E156 PolarHBondContact O-N 2.83Å; S154-E156 VanDerWaalsContact OG-CG 3.23Å; S154-E156 WeakPolarHBondContact OG-CG 3.45Å; S154-E156 PolarHBondContact OG-N 3.21Å; S154-E156 PolarHBondContact OG-OE1 3.15Å; E156-S160 WeakPolarHBondContact O-CB 3.16Å; E156-S160 PolarHBondContact O-N 3.05Å; E156-S160 PolarHBondContact O-OG 3.21Å
157L69.4Low82.4Confident109 Ų10988 Ų8857%0.57147%0.472SS*.Hα-helixtrans-69.2-40.3179.6-70.4174000112.5M155 A161M155-L157 PolarHBondContact O-N 3.25Å; L157-A161 WeakPolarHBondContact O-CB 3.06Å; L157-A161 PolarHBondContact O-N 3Å
158L71.6Confident81.3Confident49 Ų4992 Ų9226%0.25749%0.485SS..Hα-helixtrans-69.1-45175.8-99.5167.7000110.5I115 Q119 M155 S160 A161 V162I115-L158 HydrophobicContact CG2-CD1 4.49Å; Q119-L158 HydrophobicContact CB-CD1 4.37Å; Q119-L158 HydrophobicContact CG-CD1 3.57Å; Q119-L158 HydrophobicContact CG-CG 4.41Å; M155-L158 HydrophobicContact CE-CD1 4.31Å; M155-L158 WeakPolarHBondContact O-CB 3.5Å; M155-L158 PolarHBondContact O-N 3.5Å; L158-S160 VanDerWaalsContact C-N 3.3Å; L158-S160 PolarHBondContact O-N 3.37Å; L158-A161 PolarHBondContact O-N 2.95Å; L158-A161 VanDerWaalsContact O-N 3.14Å; L158-V162 WeakPolarHBondContact O-CG2 3.29Å; L158-V162 PolarHBondContact O-N 3.24Å
159D79.6Confident80.2Confident79 Ų7994.8 Ų94.842%0.42249%0.494SS..Hα-helixtrans-60.3-43.9178-66.6-25.1000110.6M155 A161 V162 Q163M155-D159 PolarHBondContact O-N 2.84Å; D159-A161 PolarHBondContact O-N 3.09Å; D159-V162 PolarHBondContact O-N 3.36Å; D159-Q163 WeakPolarHBondContact O-CB 3.32Å; D159-Q163 VanDerWaalsContact O-CG 3.27Å; D159-Q163 WeakPolarHBondContact O-CG 3.33Å; D159-Q163 PolarHBondContact O-N 3.49Å
160S75.9Confident78.8Confident55 Ų5597 Ų9739%0.38551%0.509SS..Hα-helixtrans-62.9-40.5174.8-61.20000112.3E156 L158 N164E156-S160 WeakPolarHBondContact O-CB 3.16Å; E156-S160 PolarHBondContact O-N 3.05Å; E156-S160 PolarHBondContact O-OG 3.21Å; L158-S160 VanDerWaalsContact C-N 3.3Å; L158-S160 PolarHBondContact O-N 3.37Å; S160-N164 WeakPolarHBondContact O-CB 3.3Å; S160-N164 VanDerWaalsContact O-CG 3.24Å; S160-N164 PolarHBondContact O-N 3.15Å; S160-N164 PolarHBondContact O-ND2 3.38Å
161A78.9Confident76.8Confident46 Ų4699.9 Ų99.938%0.3853%0.529SS..Hα-helixtrans-66.6-41.9177.700000112.1L157 L158 D159 N164 L165L157-A161 WeakPolarHBondContact O-CB 3.06Å; L157-A161 PolarHBondContact O-N 3Å; L158-A161 PolarHBondContact O-N 2.95Å; L158-A161 VanDerWaalsContact O-N 3.14Å; D159-A161 PolarHBondContact O-N 3.09Å; A161-N164 PolarHBondContact O-N 3.4Å; A161-L165 WeakPolarHBondContact O-CG 3.42Å; A161-L165 PolarHBondContact O-N 2.78Å
162V81.9Confident74.6Confident68 Ų68106.7 Ų106.741%0.41256%0.559SS.*Hα-helixtrans-64-46.4176.8171.90000110.7L158 D159 N164 L165 Q166L158-V162 WeakPolarHBondContact O-CG2 3.29Å; L158-V162 PolarHBondContact O-N 3.24Å; D159-V162 PolarHBondContact O-N 3.36Å; V162-N164 VanDerWaalsContact C-N 3.32Å; V162-N164 PolarHBondContact O-N 2.82Å; V162-L165 PolarHBondContact O-N 2.89Å; V162-Q166 HydrophobicContact CG1-CG 4.46Å; V162-Q166 WeakPolarHBondContact O-CG 3.46Å; V162-Q166 PolarHBondContact O-N 2.82Å
163Q84.2Confident74Confident125 Ų125105 Ų10558%0.58456%0.56SS**Hα-helixtrans-59.2-42.7176.3-74.3177.12.700112D159 L165 Q166 A167D159-Q163 WeakPolarHBondContact O-CB 3.32Å; D159-Q163 VanDerWaalsContact O-CG 3.27Å; D159-Q163 WeakPolarHBondContact O-CG 3.33Å; D159-Q163 PolarHBondContact O-N 3.49Å; Q163-L165 VanDerWaalsContact C-N 3.33Å; Q163-L165 PolarHBondContact O-N 3.43Å; Q163-Q166 PolarHBondContact O-N 3.11Å; Q163-A167 WeakPolarHBondContact O-CB 3.33Å; Q163-A167 PolarHBondContact O-N 2.98Å
164N80.1Confident73.5Confident102 Ų102103.1 Ų103.155%0.54556%0.555SS.*Hα-helixtrans-65.5-32.9177.6-78.2-43.2000113.4S160 A161 V162 K168S160-N164 WeakPolarHBondContact O-CB 3.3Å; S160-N164 VanDerWaalsContact O-CG 3.24Å; S160-N164 PolarHBondContact O-N 3.15Å; S160-N164 PolarHBondContact O-ND2 3.38Å; A161-N164 PolarHBondContact O-N 3.4Å; V162-N164 VanDerWaalsContact C-N 3.32Å; V162-N164 PolarHBondContact O-N 2.82Å; N164-K168 WeakPolarHBondContact O-CG 3.47Å; N164-K168 PolarHBondContact O-N 2.84Å
165L82.2Confident73.3Confident110 Ų110105.3 Ų105.358%0.57656%0.562SS**Hα-helixtrans-72.2-44.8175.4-72.6166.2000111.1A161 V162 Q163 A167 K168 E169A161-L165 WeakPolarHBondContact O-CG 3.42Å; A161-L165 PolarHBondContact O-N 2.78Å; V162-L165 PolarHBondContact O-N 2.89Å; Q163-L165 VanDerWaalsContact C-N 3.33Å; Q163-L165 PolarHBondContact O-N 3.43Å; L165-A167 VanDerWaalsContact C-N 3.31Å; L165-A167 PolarHBondContact O-N 2.87Å; L165-K168 PolarHBondContact O-N 2.87Å; L165-K168 VanDerWaalsContact O-N 3.13Å; L165-E169 PolarHBondContact O-N 2.7Å
166Q81Confident73.2Confident114 Ų114106.6 Ų106.653%0.53357%0.57SS.*Hα-helixtrans-61.5-39176-70.7175.2-29.500112.2V162 Q163 K168 E169 T170V162-Q166 HydrophobicContact CG1-CG 4.46Å; V162-Q166 WeakPolarHBondContact O-CG 3.46Å; V162-Q166 PolarHBondContact O-N 2.82Å; Q163-Q166 PolarHBondContact O-N 3.11Å; Q166-K168 VanDerWaalsContact C-N 3.32Å; Q166-K168 PolarHBondContact O-N 3.09Å; Q166-E169 PolarHBondContact O-N 3.43Å; Q166-T170 PolarHBondContact O-N 3.48Å; Q166-T170 VanDerWaalsContact O-N 3.16Å; Q166-T170 PolarHBondContact O-OG1 3.03Å
167A75.9Confident73.3Confident56 Ų56104.9 Ų104.946%0.46357%0.567SS.*Hα-helixtrans-66.3-31.3175.800000113Q163 L165 T170Q163-A167 WeakPolarHBondContact O-CB 3.33Å; Q163-A167 PolarHBondContact O-N 2.98Å; L165-A167 VanDerWaalsContact C-N 3.31Å; L165-A167 PolarHBondContact O-N 2.87Å; A167-T170 WeakPolarHBondContact CA-OG1 3.49Å; A167-T170 PolarHBondContact O-OG1 3.16Å
168K73.7Confident73.6Confident153 Ų153104.7 Ų104.767%0.66557%0.567SS**Hα-helixtrans-76.3-32.2175.8-75.7176.7-178.5-177.80112.7N164 L165 Q166N164-K168 WeakPolarHBondContact O-CG 3.47Å; N164-K168 PolarHBondContact O-N 2.84Å; L165-K168 PolarHBondContact O-N 2.87Å; L165-K168 VanDerWaalsContact O-N 3.13Å; Q166-K168 VanDerWaalsContact C-N 3.32Å; Q166-K168 PolarHBondContact O-N 3.09Å
169E70.9Confident73.7Confident147 Ų147108.6 Ų108.669%0.68759%0.589SS**Hα-helixtrans-73-26.8174.8-73.4-179.2161.700113.1L165 Q166L165-E169 PolarHBondContact O-N 2.7Å; Q166-E169 PolarHBondContact O-N 3.43Å
170T67Low73.3Confident118 Ų118110.9 Ų110.972%0.72460%0.602SS**THydrogen-bonded Turntrans-84.6-7.817727.30000114.2Q166 A167Q166-T170 PolarHBondContact O-N 3.48Å; Q166-T170 VanDerWaalsContact O-N 3.16Å; Q166-T170 PolarHBondContact O-OG1 3.03Å; A167-T170 WeakPolarHBondContact CA-OG1 3.49Å; A167-T170 PolarHBondContact O-OG1 3.16Å
171C54.4Low73.1Confident118 Ų118115.6 Ų115.680%0.79762%0.62SS**THydrogen-bonded Turntrans-103.37.7178.9-147.40000113
172Q46.4Very low72.5Confident230 Ų230121.9 Ų121.9100%1.07564%0.642SS**  trans-107.50167.6-76.1-173.6-18.800110

Retrieved 172 of 172 residues in 98.7 ms (Link to these results)

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