G4LV80_SCHMA Loading...

6-phosphogluconolactonase

Hydrolysis of 6-phosphogluconolactone to 6-phosphogluconate.

AlphaFold DB , UniProt , Accession G4LV80, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 241 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
1M81.7Confident95.1Very high138 Ų13875 Ų7568%0.6839%0.385SS*.  0127.80-176.1176.896.100108.6H206 L227M1-H206 WeakPolarHBondContact CE-CE1 3.38Å; M1-H206 WeakPolarHBondContact CE-ND1 3.49Å; M1-L227 CarbonylContact C-O 3.53Å; M1-L227 VanDerWaalsContact CA-O 3.3Å; M1-L227 WeakPolarHBondContact CA-O 3.41Å; M1-L227 HydrophobicContact CG-CD2 4.05Å; M1-L227 HydrophobicContact CG-CG 4.28Å; M1-L227 HydrophobicContact SD-CD2 4.19Å
2K92.4Very high95.4Very high123 Ų12368.8 Ų68.854%0.53535%0.353SS..EExtended strand (participates in β ladder)trans-110.6129.4174.3-178.4-178.4176.8-173.50108.9L227 I228 W229K2-L227 PolarHBondContact N-O 3.25Å; K2-I228 CarbonylContact O-C 3.59Å; K2-I228 WeakPolarHBondContact O-CA 3.45Å; K2-W229 PolarHBondContact O-N 3.27Å
3L96.5Very high95.6Very high63 Ų6363.5 Ų63.533%0.3333%0.325SS..EExtended strand (participates in β ladder)trans-106.9123.7170.7176.964.9000108.6I5 W229 V231 L239L3-I5 HydrophobicContact CD2-CD1 4.44Å; L3-I5 HydrophobicContact CD2-CG1 4.46Å; L3-I5 HydrophobicContact CG-CG1 4.24Å; L3-W229 HydrophobicContact CD1-CB 3.71Å; L3-V231 HydrophobicContact CD1-CG1 3.92Å; L3-V231 HydrophobicContact CD1-CG2 3.72Å; L3-L239 HydrophobicContact CD2-CD1 3.67Å
4D97.3Very high95.7Very high37 Ų3768.4 Ų68.420%0.19834%0.338CS..EExtended strand (participates in β ladder)trans-123.9105.4-177.8-168-4.1000109.1K6 W229 I230 V231D4-K6 VanDerWaalsContact OD1-CE 3.23Å; D4-K6 WeakPolarHBondContact OD1-CE 3.34Å; D4-K6 IonicContact OD1-NZ 3.63Å; D4-K6 PolarHBondContact OD1-NZ 2.91Å; D4-K6 VanDerWaalsContact OD2-CE 3.26Å; D4-K6 WeakPolarHBondContact OD2-CE 3.22Å; D4-K6 IonicContact OD2-NZ 2.68Å; D4-K6 PolarHBondContact OD2-NZ 3.48Å; D4-W229 PolarHBondContact N-O 2.92Å; D4-I230 WeakPolarHBondContact O-CA 3.35Å; D4-V231 PolarHBondContact O-N 2.91Å
5I97.9Very high95.8Very high65 Ų6564.9 Ų64.933%0.33332%0.323SS..EExtended strand (participates in β ladder)trans-90.9124.3-177.8-55.4173.9000108.7L3 V231 K233 A236 T241L3-I5 HydrophobicContact CD2-CD1 4.44Å; L3-I5 HydrophobicContact CD2-CG1 4.46Å; L3-I5 HydrophobicContact CG-CG1 4.24Å; I5-V231 CarbonylContact C-O 3.55Å; I5-V231 WeakPolarHBondContact CA-O 3.47Å; I5-V231 HydrophobicContact CB-CG2 4.29Å; I5-V231 HydrophobicContact CG1-CG2 3.76Å; I5-V231 HydrophobicContact CG2-CG2 4.47Å; I5-K233 HydrophobicContact CG2-CG 4.05Å; I5-A236 HydrophobicContact CD1-CB 3.93Å; I5-A236 HydrophobicContact CG1-CB 4.1Å; I5-A236 HydrophobicContact CG2-CB 3.92Å; I5-T241 HydrophobicContact CD1-CG2 3.52Å
6K98.1Very high96Very high48 Ų4860.9 Ų60.921%0.20930%0.303CS..EExtended strand (participates in β ladder)trans-109155.5-179.8-58-54.5-176.1-164.70111.5D4 S8 D11 V12 S15 I230 V231 D232 K233D4-K6 VanDerWaalsContact OD1-CE 3.23Å; D4-K6 WeakPolarHBondContact OD1-CE 3.34Å; D4-K6 IonicContact OD1-NZ 3.63Å; D4-K6 PolarHBondContact OD1-NZ 2.91Å; D4-K6 VanDerWaalsContact OD2-CE 3.26Å; D4-K6 WeakPolarHBondContact OD2-CE 3.22Å; D4-K6 IonicContact OD2-NZ 2.68Å; D4-K6 PolarHBondContact OD2-NZ 3.48Å; K6-S8 VanDerWaalsContact C-N 3.32Å; K6-S8 PolarHBondContact O-N 3.07Å; K6-D11 HydrophobicContact CB-CB 3.75Å; K6-D11 HydrophobicContact CG-CB 4.31Å; K6-V12 HydrophobicContact CB-CG2 3.92Å; K6-V12 HydrophobicContact CG-CG2 4.13Å; K6-S15 VanDerWaalsContact CE-CB 3.42Å; K6-S15 WeakPolarHBondContact CE-OG 3.22Å; K6-I230 HydrophobicContact CG-CG2 3.83Å; K6-V231 PolarHBondContact N-O 3.43Å; K6-D232 CarbonylContact O-C 3.51Å; K6-D232 WeakPolarHBondContact O-CA 3.34Å; K6-K233 PolarHBondContact O-N 3.09Å
7D97.7Very high96.1Very high113 Ų11357.5 Ų57.560%0.60429%0.286SS*.SBendtrans-67.4-33.3-177.3-70.8-46.7000113K233D7-K233 WeakPolarHBondContact OD1-CE 3.48Å; D7-K233 IonicContact OD1-NZ 2.64Å; D7-K233 PolarHBondContact OD1-NZ 3.08Å
8S96.4Very high96.2Very high36 Ų3659.6 Ų59.625%0.25230%0.299SS..SBendtrans-146.3166.6-174.272.90000113.4K6 S10 D11 V12K6-S8 VanDerWaalsContact C-N 3.32Å; K6-S8 PolarHBondContact O-N 3.07Å; S8-S10 PolarHBondContact O-N 3.2Å; S8-S10 PolarHBondContact OG-N 3.31Å; S8-S10 PolarHBondContact OG-OG 3.46Å; S8-D11 WeakPolarHBondContact CB-OD2 3.43Å; S8-D11 PolarHBondContact N-OD2 3.44Å; S8-D11 PolarHBondContact O-N 2.9Å; S8-D11 VanDerWaalsContact O-N 3.08Å; S8-D11 PolarHBondContact OG-N 3.24Å; S8-D11 PolarHBondContact OG-OD2 3.38Å; S8-V12 PolarHBondContact O-N 3Å; S8-V12 VanDerWaalsContact O-N 3.11Å
9K95.8Very high96.3Very high92 Ų9258.3 Ų58.340%0.429%0.292SS..Hα-helixtrans-52.7-40.8170.7-157.7-158.6-179169.90112.8D11 V12 G13 L46 T194K9-D11 VanDerWaalsContact C-N 3.34Å; K9-V12 PolarHBondContact O-N 3.44Å; K9-G13 PolarHBondContact O-N 2.97Å; K9-L46 HydrophobicContact CD-CD2 3.84Å; K9-L46 HydrophobicContact CG-CD1 4.32Å; K9-L46 HydrophobicContact CG-CD2 3.76Å; K9-L46 WeakPolarHBondContact O-CD2 3.45Å; K9-T194 HydrophobicContact CB-CG2 4.3Å; K9-T194 HydrophobicContact CG-CG2 3.58Å
10S95.5Very high96.4Very high62 Ų6255.5 Ų55.543%0.43428%0.278SS..Hα-helixtrans-67.6-35178.441.50000112.4S8 V12 G13 R14 Y50S8-S10 PolarHBondContact O-N 3.2Å; S8-S10 PolarHBondContact OG-N 3.31Å; S8-S10 PolarHBondContact OG-OG 3.46Å; S10-V12 VanDerWaalsContact C-N 3.34Å; S10-G13 PolarHBondContact O-N 2.9Å; S10-R14 PolarHBondContact O-N 2.89Å; S10-Y50 PolarHBondContact O-OH 2.89Å
11D97.3Very high96.4Very high48 Ų4855.6 Ų55.626%0.25728%0.277SS..Hα-helixtrans-71.8-31.7178.2-60.7-44.6000111.7K6 S8 K9 S15K6-D11 HydrophobicContact CB-CB 3.75Å; K6-D11 HydrophobicContact CG-CB 4.31Å; S8-D11 WeakPolarHBondContact CB-OD2 3.43Å; S8-D11 PolarHBondContact N-OD2 3.44Å; S8-D11 PolarHBondContact O-N 2.9Å; S8-D11 VanDerWaalsContact O-N 3.08Å; S8-D11 PolarHBondContact OG-N 3.24Å; S8-D11 PolarHBondContact OG-OD2 3.38Å; K9-D11 VanDerWaalsContact C-N 3.34Å; D11-S15 VanDerWaalsContact O-CB 3.26Å; D11-S15 WeakPolarHBondContact O-CB 3.44Å; D11-S15 PolarHBondContact O-N 3.44Å
12V98.1Very high97.2Very high0 Ų051.8 Ų51.80%027%0.268CS..Hα-helixtrans-60.4-48.9168.1174.70000110.6K6 S8 K9 S10 S15 A16 M192 T194 I230 D232K6-V12 HydrophobicContact CB-CG2 3.92Å; K6-V12 HydrophobicContact CG-CG2 4.13Å; S8-V12 PolarHBondContact O-N 3Å; S8-V12 VanDerWaalsContact O-N 3.11Å; K9-V12 PolarHBondContact O-N 3.44Å; S10-V12 VanDerWaalsContact C-N 3.34Å; V12-S15 PolarHBondContact O-N 2.92Å; V12-A16 WeakPolarHBondContact O-CB 3.34Å; V12-A16 PolarHBondContact O-N 3.12Å; V12-M192 HydrophobicContact CG1-CB 4.13Å; V12-M192 HydrophobicContact CG1-CE 4.31Å; V12-M192 HydrophobicContact CG1-CG 4.46Å; V12-T194 HydrophobicContact CB-CG2 3.87Å; V12-T194 HydrophobicContact CG1-CG2 3.86Å; V12-T194 HydrophobicContact CG2-CG2 3.9Å; V12-I230 HydrophobicContact CB-CG2 4.15Å; V12-I230 HydrophobicContact CG1-CB 4.23Å; V12-I230 HydrophobicContact CG1-CG2 3.84Å; V12-I230 HydrophobicContact CG2-CG2 4.16Å; V12-D232 HydrophobicContact CG2-CB 3.91Å
13G97.5Very high97.4Very high0 Ų046.9 Ų46.90%025%0.247CC..Hα-helixtrans-57.3-50.4176.300000112.4K9 S10 S15 A16 C17K9-G13 PolarHBondContact O-N 2.97Å; S10-G13 PolarHBondContact O-N 2.9Å; G13-S15 PolarHBondContact O-N 3.18Å; G13-A16 PolarHBondContact O-N 3.16Å; G13-C17 WeakPolarHBondContact O-CB 3.37Å; G13-C17 PolarHBondContact O-N 3.46Å; G13-C17 PolarHBondContact O-SG 3.42Å; G13-C17 VanDerWaalsContact O-SG 3.42Å
14R97.4Very high97.4Very high132 Ų13243.9 Ų43.950%0.49823%0.231SC..Hα-helixtrans-57.6-49.2177.5-172.7-177.8-60.9-165.81.5111.9S10 A16 C17 D18 Y50S10-R14 PolarHBondContact O-N 2.89Å; R14-A16 VanDerWaalsContact C-N 3.34Å; R14-A16 PolarHBondContact O-N 2.88Å; R14-C17 CarbonylContact O-C 3.59Å; R14-C17 WeakPolarHBondContact O-CA 3.3Å; R14-C17 WeakPolarHBondContact O-CB 3.37Å; R14-C17 PolarHBondContact O-N 2.96Å; R14-C17 VanDerWaalsContact O-N 3.1Å; R14-D18 PolarHBondContact O-N 3.34Å; R14-Y50 HydrophobicContact CB-CE1 4.14Å; R14-Y50 HydrophobicContact CB-CE2 4.29Å; R14-Y50 HydrophobicContact CG-CE1 4.2Å
15S98Very high97.4Very high17 Ų1745.5 Ų45.512%0.11924%0.24CC..Hα-helixtrans-66.2-35.4-177.4-1710000113K6 D11 V12 G13 I19K6-S15 VanDerWaalsContact CE-CB 3.42Å; K6-S15 WeakPolarHBondContact CE-OG 3.22Å; D11-S15 VanDerWaalsContact O-CB 3.26Å; D11-S15 WeakPolarHBondContact O-CB 3.44Å; D11-S15 PolarHBondContact O-N 3.44Å; V12-S15 PolarHBondContact O-N 2.92Å; G13-S15 PolarHBondContact O-N 3.18Å; S15-I19 PolarHBondContact O-N 2.84Å
16A98.1Very high97.2Very high1 Ų147.7 Ų47.71%0.00825%0.249CC..Hα-helixtrans-65.4-42.9171.400000110.8V12 G13 R14 D18 I19 I20 L47 M192 I230V12-A16 WeakPolarHBondContact O-CB 3.34Å; V12-A16 PolarHBondContact O-N 3.12Å; G13-A16 PolarHBondContact O-N 3.16Å; R14-A16 VanDerWaalsContact C-N 3.34Å; R14-A16 PolarHBondContact O-N 2.88Å; A16-D18 VanDerWaalsContact C-N 3.33Å; A16-D18 PolarHBondContact O-N 2.91Å; A16-I19 WeakPolarHBondContact O-CB 3.25Å; A16-I19 PolarHBondContact O-N 3.16Å; A16-I20 VanDerWaalsContact O-CG1 3.32Å; A16-I20 WeakPolarHBondContact O-CG1 3.38Å; A16-I20 PolarHBondContact O-N 3.01Å; A16-L47 HydrophobicContact CB-CD2 4.01Å; A16-M192 HydrophobicContact CB-CE 3.53Å; A16-M192 HydrophobicContact CB-CG 3.96Å; A16-M192 HydrophobicContact CB-SD 3.5Å; A16-M192 VanDerWaalsContact CB-SD 3.5Å; A16-I230 HydrophobicContact CB-CD1 4.07Å
17C98Very high97Very high2 Ų245.4 Ų45.41%0.01424%0.239CC..Hα-helixtrans-65.4-31.5176.9-74.70000113.7G13 R14 I19 I20 K21 L47 Y50 F54G13-C17 WeakPolarHBondContact O-CB 3.37Å; G13-C17 PolarHBondContact O-N 3.46Å; G13-C17 PolarHBondContact O-SG 3.42Å; G13-C17 VanDerWaalsContact O-SG 3.42Å; R14-C17 CarbonylContact O-C 3.59Å; R14-C17 WeakPolarHBondContact O-CA 3.3Å; R14-C17 WeakPolarHBondContact O-CB 3.37Å; R14-C17 PolarHBondContact O-N 2.96Å; R14-C17 VanDerWaalsContact O-N 3.1Å; C17-I19 VanDerWaalsContact C-N 3.34Å; C17-I20 PolarHBondContact O-N 2.96Å; C17-K21 VanDerWaalsContact O-CB 3.22Å; C17-K21 WeakPolarHBondContact O-CB 3.31Å; C17-K21 PolarHBondContact O-N 3.09Å; C17-L47 VanDerWaalsContact SG-CD2 3.52Å; C17-Y50 HydrophobicContact CB-CD2 4.23Å; C17-Y50 HydrophobicContact CB-CG 4.06Å; C17-Y50 VanDerWaalsContact SG-CB 3.53Å; C17-F54 HydrophobicContact CB-CZ 4.13Å
18D97.8Very high96.6Very high96 Ų9642 Ų4251%0.51322%0.222SC..Hα-helixtrans-64-40.3172.5-68.5-27.2000111.4R14 A16 K21 A22R14-D18 PolarHBondContact O-N 3.34Å; A16-D18 VanDerWaalsContact C-N 3.33Å; A16-D18 PolarHBondContact O-N 2.91Å; D18-K21 PolarHBondContact O-N 3.15Å; D18-A22 PolarHBondContact O-N 3.18Å
19I98Very high96.5Very high34 Ų3448.7 Ų48.717%0.17425%0.246CC..Hα-helixtrans-64.2-47.6174-64.8173.1000110.5S15 A16 C17 K21 A22 I23 K188 V190 I228 I230S15-I19 PolarHBondContact O-N 2.84Å; A16-I19 WeakPolarHBondContact O-CB 3.25Å; A16-I19 PolarHBondContact O-N 3.16Å; C17-I19 VanDerWaalsContact C-N 3.34Å; I19-K21 VanDerWaalsContact C-N 3.34Å; I19-K21 PolarHBondContact O-N 2.89Å; I19-A22 PolarHBondContact O-N 3.25Å; I19-I23 HydrophobicContact CG2-CD1 4.08Å; I19-I23 WeakPolarHBondContact O-CG1 3.27Å; I19-I23 PolarHBondContact O-N 3.33Å; I19-K188 HydrophobicContact CG2-CD 3.84Å; I19-V190 HydrophobicContact CD1-CG2 4.2Å; I19-V190 HydrophobicContact CG2-CG2 4.37Å; I19-I228 HydrophobicContact CD1-CD1 3.91Å; I19-I228 HydrophobicContact CD1-CG2 4.41Å; I19-I230 HydrophobicContact CD1-CD1 3.81Å
20I98.2Very high96.5Very high2 Ų248.6 Ų48.61%0.0125%0.251CS..Hα-helixtrans-58.8-49.3178-63.7162.4000109.3A16 C17 A22 I23 L24 I36 L47 L51 L134 L136A16-I20 VanDerWaalsContact O-CG1 3.32Å; A16-I20 WeakPolarHBondContact O-CG1 3.38Å; A16-I20 PolarHBondContact O-N 3.01Å; C17-I20 PolarHBondContact O-N 2.96Å; I20-A22 VanDerWaalsContact C-N 3.32Å; I20-A22 PolarHBondContact O-N 3.47Å; I20-I23 PolarHBondContact O-N 3.12Å; I20-I23 VanDerWaalsContact O-N 3.13Å; I20-L24 HydrophobicContact CG2-CD1 3.56Å; I20-L24 HydrophobicContact CG2-CG 3.85Å; I20-L24 VanDerWaalsContact O-CG 3.26Å; I20-L24 WeakPolarHBondContact O-CG 3.42Å; I20-L24 PolarHBondContact O-N 3.13Å; I20-I36 HydrophobicContact CG2-CD1 4.26Å; I20-L47 HydrophobicContact CD1-CD1 4.37Å; I20-L47 HydrophobicContact CD1-CD2 3.76Å; I20-L51 HydrophobicContact CB-CD2 4.36Å; I20-L51 HydrophobicContact CD1-CD2 4.27Å; I20-L51 HydrophobicContact CG2-CD2 3.72Å; I20-L134 HydrophobicContact CG1-CD2 3.7Å; I20-L136 HydrophobicContact CD1-CD1 3.53Å; I20-L136 HydrophobicContact CD1-CD2 4.3Å; I20-L136 HydrophobicContact CG1-CD1 4.07Å; I20-L136 HydrophobicContact CG1-CD2 4.44Å
21K97.4Very high96.4Very high58 Ų5851.4 Ų51.425%0.25226%0.261SS..Hα-helixtrans-56.2-45.5-179.3-169171.1-177.9162.10112.1C17 D18 I19 I23 L24 L25 F54 E56C17-K21 VanDerWaalsContact O-CB 3.22Å; C17-K21 WeakPolarHBondContact O-CB 3.31Å; C17-K21 PolarHBondContact O-N 3.09Å; D18-K21 PolarHBondContact O-N 3.15Å; I19-K21 VanDerWaalsContact C-N 3.34Å; I19-K21 PolarHBondContact O-N 2.89Å; K21-I23 VanDerWaalsContact C-N 3.34Å; K21-I23 PolarHBondContact O-N 3.11Å; K21-L24 PolarHBondContact O-N 3.21Å; K21-L25 HydrophobicContact CG-CD1 3.93Å; K21-L25 HydrophobicContact CG-CG 4.23Å; K21-L25 WeakPolarHBondContact O-CB 3.25Å; K21-L25 VanDerWaalsContact O-CG 3.25Å; K21-L25 WeakPolarHBondContact O-CG 3.41Å; K21-L25 PolarHBondContact O-N 3.32Å; K21-F54 HydrophobicContact CB-CD2 4.36Å; K21-F54 HydrophobicContact CB-CE1 4.41Å; K21-F54 HydrophobicContact CB-CE2 3.56Å; K21-F54 HydrophobicContact CB-CZ 3.61Å; K21-F54 HydrophobicContact CD-CD1 4.17Å; K21-F54 HydrophobicContact CD-CE1 3.76Å; K21-F54 HydrophobicContact CD-CE2 4.29Å; K21-F54 HydrophobicContact CD-CZ 3.83Å; K21-F54 HydrophobicContact CG-CD2 4.33Å; K21-F54 HydrophobicContact CG-CE1 4.32Å; K21-F54 HydrophobicContact CG-CE2 3.95Å; K21-F54 HydrophobicContact CG-CZ 3.96Å; K21-E56 WeakPolarHBondContact CE-OE1 3.28Å; K21-E56 IonicContact NZ-OE1 3.65Å; K21-E56 PolarHBondContact NZ-OE1 2.89Å
22A97.2Very high96.4Very high59 Ų5953.4 Ų53.449%0.48826%0.264SS..Hα-helixtrans-58.4-46.1178.200000111.8D18 I19 I20 E26D18-A22 PolarHBondContact O-N 3.18Å; I19-A22 PolarHBondContact O-N 3.25Å; I20-A22 VanDerWaalsContact C-N 3.32Å; I20-A22 PolarHBondContact O-N 3.47Å; A22-E26 PolarHBondContact O-N 3.22Å; A22-E26 VanDerWaalsContact O-N 3.14Å
23I97.3Very high96.3Very high19 Ų1957.4 Ų57.410%0.09729%0.285CS..Hα-helixtrans-64.2-44.6177.5-64.7164.5000110.9I19 I20 K21 E26 S27 V34 L134 K188I19-I23 HydrophobicContact CG2-CD1 4.08Å; I19-I23 WeakPolarHBondContact O-CG1 3.27Å; I19-I23 PolarHBondContact O-N 3.33Å; I20-I23 PolarHBondContact O-N 3.12Å; I20-I23 VanDerWaalsContact O-N 3.13Å; K21-I23 VanDerWaalsContact C-N 3.34Å; K21-I23 PolarHBondContact O-N 3.11Å; I23-E26 PolarHBondContact O-N 2.87Å; I23-S27 WeakPolarHBondContact O-CB 3.29Å; I23-S27 PolarHBondContact O-N 2.87Å; I23-V34 HydrophobicContact CG2-CG2 3.56Å; I23-L134 HydrophobicContact CD1-CB 4.25Å; I23-L134 HydrophobicContact CD1-CD1 4.47Å; I23-L134 HydrophobicContact CD1-CD2 4.07Å; I23-K188 HydrophobicContact CD1-CD 4.22Å
24L97.3Very high96.4Very high0 Ų057.4 Ų57.40%029%0.285CS..Hα-helixtrans-67.2-36.5-178.1-65.3-175.3000112.3I20 K21 T28 V34 I36 F54 I57 W59 V62I20-L24 HydrophobicContact CG2-CD1 3.56Å; I20-L24 HydrophobicContact CG2-CG 3.85Å; I20-L24 VanDerWaalsContact O-CG 3.26Å; I20-L24 WeakPolarHBondContact O-CG 3.42Å; I20-L24 PolarHBondContact O-N 3.13Å; K21-L24 PolarHBondContact O-N 3.21Å; L24-T28 WeakPolarHBondContact O-CB 3.3Å; L24-T28 PolarHBondContact O-N 2.8Å; L24-T28 PolarHBondContact O-OG1 2.77Å; L24-V34 HydrophobicContact CD2-CG1 3.62Å; L24-I36 HydrophobicContact CD2-CD1 3.83Å; L24-F54 HydrophobicContact CD1-CD2 4.38Å; L24-I57 HydrophobicContact CB-CD1 3.54Å; L24-I57 HydrophobicContact CB-CG1 4.09Å; L24-I57 HydrophobicContact CB-CG2 4.09Å; L24-I57 HydrophobicContact CD1-CG1 4.31Å; L24-I57 HydrophobicContact CD1-CG2 4.08Å; L24-W59 HydrophobicContact CD1-CH2 4.23Å; L24-W59 HydrophobicContact CD1-CZ3 4.29Å; L24-V62 HydrophobicContact CD2-CG1 4.12Å; L24-V62 HydrophobicContact CD2-CG2 3.61Å
25L96Very high96.4Very high71 Ų7151.4 Ų51.437%0.37226%0.263SS..Hα-helixtrans-66.8-42.2175.2-74.6173.1000111.9K21 T28 K29 E56 I57K21-L25 HydrophobicContact CG-CD1 3.93Å; K21-L25 HydrophobicContact CG-CG 4.23Å; K21-L25 WeakPolarHBondContact O-CB 3.25Å; K21-L25 VanDerWaalsContact O-CG 3.25Å; K21-L25 WeakPolarHBondContact O-CG 3.41Å; K21-L25 PolarHBondContact O-N 3.32Å; L25-T28 PolarHBondContact O-N 2.85Å; L25-K29 VanDerWaalsContact O-CB 3.31Å; L25-K29 WeakPolarHBondContact O-CB 3.37Å; L25-K29 PolarHBondContact O-N 2.57Å; L25-E56 HydrophobicContact CD2-CG 3.62Å; L25-I57 HydrophobicContact CD2-CD1 3.83Å; L25-I57 HydrophobicContact CG-CD1 4.04Å
26E95Very high96.5Very high111 Ų11150.7 Ų50.752%0.51926%0.258SS..Hα-helixtrans-63.2-46.9174.9-174.1175.6-153.100111A22 I23 T28 K29 D30A22-E26 PolarHBondContact O-N 3.22Å; A22-E26 VanDerWaalsContact O-N 3.14Å; I23-E26 PolarHBondContact O-N 2.87Å; E26-T28 VanDerWaalsContact C-N 3.34Å; E26-T28 PolarHBondContact O-N 3.48Å; E26-K29 PolarHBondContact O-N 3.49Å; E26-D30 WeakPolarHBondContact O-CB 3.43Å; E26-D30 PolarHBondContact O-N 3.24Å
27S92.4Very high96.5Very high0 Ų050.6 Ų50.60%026%0.257CS..Hα-helixtrans-56-45.3173.7158.10000112.5I23 D30 N31 R32I23-S27 WeakPolarHBondContact O-CB 3.29Å; I23-S27 PolarHBondContact O-N 2.87Å; S27-D30 PolarHBondContact O-N 3.28Å; S27-N31 WeakPolarHBondContact O-CA 3.41Å; S27-N31 PolarHBondContact O-N 2.91Å; S27-R32 WeakPolarHBondContact CB-O 3.36Å; S27-R32 PolarHBondContact O-N 2.89Å; S27-R32 PolarHBondContact OG-O 3.4Å
28T90.7Very high96.5Very high41 Ų4150.5 Ų50.525%0.25226%0.257SS..Hα-helixtrans-65.6-43.4178.2-60.60000111.4L24 L25 E26 N31 N58L24-T28 WeakPolarHBondContact O-CB 3.3Å; L24-T28 PolarHBondContact O-N 2.8Å; L24-T28 PolarHBondContact O-OG1 2.77Å; L25-T28 PolarHBondContact O-N 2.85Å; E26-T28 VanDerWaalsContact C-N 3.34Å; E26-T28 PolarHBondContact O-N 3.48Å; T28-N31 PolarHBondContact O-N 2.85Å; T28-N58 HydrophobicContact CG2-CB 4.03Å; T28-N58 PolarHBondContact OG1-N 3.41Å
29K93.9Very high96.6Very high177 Ų17746.1 Ų46.177%0.7723%0.234SC*.Hα-helixtrans-63-42.3178.7179.4-173.8169.3-167.10112L25 E26 N31L25-K29 VanDerWaalsContact O-CB 3.31Å; L25-K29 WeakPolarHBondContact O-CB 3.37Å; L25-K29 PolarHBondContact O-N 2.57Å; E26-K29 PolarHBondContact O-N 3.49Å; K29-N31 VanDerWaalsContact C-N 3.3Å
30D94.8Very high96.5Very high91 Ų9145.1 Ų45.149%0.48723%0.232SC..THydrogen-bonded Turntrans-90.12.5-176.2-63.9-14.3000112.7E26 S27 R32E26-D30 WeakPolarHBondContact O-CB 3.43Å; E26-D30 PolarHBondContact O-N 3.24Å; S27-D30 PolarHBondContact O-N 3.28Å; D30-R32 HydrophobicContact CB-CB 4.26Å; D30-R32 PolarHBondContact O-N 3.4Å
31N94.7Very high96.2Very high120 Ų12047.6 Ų47.664%0.64226%0.258SS*.THydrogen-bonded Turntrans48.742.5-173.9-165.554.9000112.6S27 T28 K29S27-N31 WeakPolarHBondContact O-CA 3.41Å; S27-N31 PolarHBondContact O-N 2.91Å; T28-N31 PolarHBondContact O-N 2.85Å; K29-N31 VanDerWaalsContact C-N 3.3Å
32R95.9Very high96Very high90 Ų9047.2 Ų47.234%0.3426%0.262SS..  trans-109133.8-172.8-174.6-171.66889.6-18.9109.9S27 D30 V34 D133S27-R32 WeakPolarHBondContact CB-O 3.36Å; S27-R32 PolarHBondContact O-N 2.89Å; S27-R32 PolarHBondContact OG-O 3.4Å; D30-R32 HydrophobicContact CB-CB 4.26Å; D30-R32 PolarHBondContact O-N 3.4Å; R32-V34 PolarHBondContact O-N 3.36Å; R32-D133 IonicContact CZ-OD1 2.77Å; R32-D133 IonicContact NH1-OD1 3.54Å; R32-D133 PolarHBondContact NH1-OD1 2.99Å; R32-D133 IonicContact NH1-OD2 3.3Å; R32-D133 IonicContact NH2-OD1 3.34Å; R32-D133 PolarHBondContact NH2-OD1 2.91Å
33I97.8Very high96Very high85 Ų8544.7 Ų44.744%0.43624%0.24SC..  trans-59.8136.4170.2-74.8165.9000110.6T35 L61 F122I33-T35 HydrophobicContact CG2-CG2 4.41Å; I33-L61 CarbonylContact C-O 3.56Å; I33-L61 VanDerWaalsContact CA-O 3.3Å; I33-L61 WeakPolarHBondContact CA-O 3.4Å; I33-F122 HydrophobicContact CG2-CZ 4.13Å
34V98.1Very high96Very high0 Ų043.8 Ų43.80%024%0.236CC..EExtended strand (participates in β ladder)trans-119.8138.3172.862.70000110.8I23 L24 R32 I36 L61 V62 H63 D133I23-V34 HydrophobicContact CG2-CG2 3.56Å; L24-V34 HydrophobicContact CD2-CG1 3.62Å; R32-V34 PolarHBondContact O-N 3.36Å; V34-I36 HydrophobicContact CG2-CG1 4.21Å; V34-L61 PolarHBondContact N-O 3.28Å; V34-V62 HydrophobicContact CG1-CB 4.16Å; V34-V62 HydrophobicContact CG1-CG1 4.18Å; V34-V62 HydrophobicContact CG1-CG2 3.86Å; V34-H63 PolarHBondContact O-N 3.38Å; V34-D133 WeakPolarHBondContact CA-OD2 3.3Å; V34-D133 HydrophobicContact CG2-CB 3.76Å
35T98.5Very high96Very high6 Ų649.4 Ų49.44%0.03726%0.262CS..EExtended strand (participates in β ladder)trans-113.8118.8-177.354.90000111.2I33 F65 F122 F123 F132 D133 L134I33-T35 HydrophobicContact CG2-CG2 4.41Å; T35-F65 HydrophobicContact CG2-CE2 4.06Å; T35-F122 HydrophobicContact CG2-CD1 4.43Å; T35-F122 HydrophobicContact CG2-CE1 3.51Å; T35-F122 HydrophobicContact CG2-CZ 4.21Å; T35-F123 HydrophobicContact CG2-CE1 3.87Å; T35-F123 HydrophobicContact CG2-CZ 3.74Å; T35-F132 WeakPolarHBondContact OG1-CA 3.45Å; T35-D133 PolarHBondContact N-OD2 3.08Å; T35-D133 WeakPolarHBondContact O-CB 3.38Å; T35-D133 PolarHBondContact O-N 3.2Å; T35-D133 PolarHBondContact OG1-N 3.36Å; T35-D133 PolarHBondContact OG1-OD2 3.13Å; T35-L134 PolarHBondContact O-N 3.22Å; T35-L134 VanDerWaalsContact O-N 3.16Å
36I98.7Very high96Very high1 Ų146.8 Ų46.81%0.00525%0.248CC..EExtended strand (participates in β ladder)trans-122.2118.5-177.1-55.7179.3000110.1I20 L24 V34 L38 V62 H63 F64 F65 L134 L136I20-I36 HydrophobicContact CG2-CD1 4.26Å; L24-I36 HydrophobicContact CD2-CD1 3.83Å; V34-I36 HydrophobicContact CG2-CG1 4.21Å; I36-L38 HydrophobicContact CG2-CD2 4.03Å; I36-L38 HydrophobicContact CG2-CG 4.49Å; I36-V62 HydrophobicContact CD1-CG1 4.25Å; I36-H63 PolarHBondContact N-O 2.88Å; I36-F64 HydrophobicContact CB-CD1 3.72Å; I36-F64 HydrophobicContact CB-CE1 3.79Å; I36-F64 HydrophobicContact CD1-CE1 3.9Å; I36-F64 HydrophobicContact CG1-CE1 4.38Å; I36-F64 HydrophobicContact CG2-CD1 3.97Å; I36-F64 HydrophobicContact CG2-CE1 3.85Å; I36-F64 CarbonylContact O-C 3.54Å; I36-F64 WeakPolarHBondContact O-CA 3.46Å; I36-F65 PolarHBondContact O-N 3.29Å; I36-L134 CarbonylContact C-O 3.54Å; I36-L134 VanDerWaalsContact CA-O 3.32Å; I36-L134 WeakPolarHBondContact CA-O 3.31Å; I36-L134 HydrophobicContact CG1-CB 4.33Å; I36-L134 HydrophobicContact CG2-CB 4.49Å; I36-L134 HydrophobicContact CG2-CD2 4.21Å; I36-L134 HydrophobicContact CG2-CG 4.39Å; I36-L136 HydrophobicContact CG2-CD1 4.08Å
37G98.7Very high96.2Very high0 Ų041.5 Ų41.50%022%0.223CC..EExtended strand (participates in β ladder)trans-87130168.600000111.5F65 L134 L136G37-F65 CarbonylContact C-O 3.6Å; G37-F65 WeakPolarHBondContact CA-O 3.26Å; G37-L134 PolarHBondContact N-O 3.21Å; G37-L136 PolarHBondContact O-N 2.65Å
38L98.7Very high96.4Very high0 Ų041.7 Ų41.70%023%0.225CC..EExtended strand (participates in β ladder)trans-111.6139-178.3-62173.3000111.1I36 L47 F64 F65 Y66 C67 Y84 Y89 L136I36-L38 HydrophobicContact CG2-CD2 4.03Å; I36-L38 HydrophobicContact CG2-CG 4.49Å; L38-L47 HydrophobicContact CD2-CD1 4.39Å; L38-F64 HydrophobicContact CD1-CB 4.06Å; L38-F64 HydrophobicContact CD1-CD1 3.47Å; L38-F64 VanDerWaalsContact CD1-CD1 3.47Å; L38-F64 HydrophobicContact CD1-CE1 4.03Å; L38-F64 HydrophobicContact CD1-CG 3.83Å; L38-F64 HydrophobicContact CD2-CD1 4.14Å; L38-F64 HydrophobicContact CD2-CE1 4.17Å; L38-F64 HydrophobicContact CG-CD1 3.79Å; L38-F64 HydrophobicContact CG-CE1 4.31Å; L38-F65 PolarHBondContact N-O 3.17Å; L38-Y66 HydrophobicContact CB-CD1 4.23Å; L38-Y66 HydrophobicContact CB-CE1 4.32Å; L38-Y66 WeakPolarHBondContact O-CA 3.25Å; L38-C67 PolarHBondContact O-N 3.36Å; L38-Y84 HydrophobicContact CB-CE2 3.86Å; L38-Y84 HydrophobicContact CD1-CD1 3.98Å; L38-Y84 HydrophobicContact CD1-CD2 4.32Å; L38-Y84 HydrophobicContact CD1-CE1 3.78Å; L38-Y84 HydrophobicContact CD1-CE2 4.12Å; L38-Y84 HydrophobicContact CD1-CG 4.24Å; L38-Y84 HydrophobicContact CD2-CE1 4.22Å; L38-Y84 HydrophobicContact CG-CE1 4.43Å; L38-Y89 WeakPolarHBondContact CD1-OH 3.31Å; L38-L136 HydrophobicContact CD2-CD1 3.81Å
39S98.3Very high96.7Very high4 Ų443.7 Ų43.73%0.02824%0.239CC..  trans-101.5160.6167.2-76.20000111.3Y84 L136S39-Y84 WeakPolarHBondContact O-CE2 3.3Å; S39-Y84 PolarHBondContact O-OH 3.2Å; S39-Y84 VanDerWaalsContact O-OH 3.06Å; S39-L136 WeakPolarHBondContact CB-O 3.44Å; S39-L136 PolarHBondContact N-O 3.26Å; S39-L136 PolarHBondContact OG-O 3.34Å
40G96.4Very high96.8Very high13 Ų1338 Ų3813%0.13421%0.213CC..  trans-81-147.8176.900000116.2M43 N80G40-M43 WeakPolarHBondContact O-CB 3.34Å; G40-N80 VanDerWaalsContact CA-CG 3.43Å; G40-N80 WeakPolarHBondContact CA-OD1 3.3Å
41G92.6Very high96.9Very high54 Ų5433.8 Ų33.856%0.55719%0.19SC*.THydrogen-bonded Turntrans75.4-131.5176.300000112.4M43 P44G41-M43 VanDerWaalsContact C-N 3.27Å; G41-M43 PolarHBondContact O-N 2.8Å; G41-P44 WeakPolarHBondContact O-CD 3.31Å
42S93Very high97Very high50 Ų5030.2 Ų30.235%0.3517%0.174SC..THydrogen-bonded Turntrans-79.3-10.1178.756.20000113.6H45 L46S42-H45 PolarHBondContact O-N 3.1Å; S42-L46 PolarHBondContact O-N 3.23Å
43M96.7Very high97Very high5 Ų529.5 Ų29.53%0.02518%0.183CC..Hα-helixtrans-61.3-42.8-171.5-169.5176.1-66.700114.2G40 G41 H45 L46 L47 Y84 L136 L137 M192G40-M43 WeakPolarHBondContact O-CB 3.34Å; G41-M43 VanDerWaalsContact C-N 3.27Å; G41-M43 PolarHBondContact O-N 2.8Å; M43-H45 VanDerWaalsContact C-N 3.27Å; M43-H45 PolarHBondContact O-N 3.44Å; M43-L46 PolarHBondContact O-N 3Å; M43-L47 HydrophobicContact CG-CD1 3.51Å; M43-L47 HydrophobicContact CG-CG 3.97Å; M43-L47 WeakPolarHBondContact O-CG 3.44Å; M43-L47 PolarHBondContact O-N 2.63Å; M43-L47 HydrophobicContact SD-CD1 4.05Å; M43-Y84 WeakPolarHBondContact CG-OH 3.36Å; M43-L136 HydrophobicContact CE-CB 4.21Å; M43-L136 HydrophobicContact SD-CB 3.59Å; M43-L136 VanDerWaalsContact SD-CB 3.59Å; M43-L137 VanDerWaalsContact CE-C 3.44Å; M43-L137 WeakPolarHBondContact CE-O 3.26Å; M43-M192 HydrophobicContact CE-CB 4.16Å; M43-M192 HydrophobicContact CE-CG 4.37Å; M43-M192 HydrophobicContact CE-SD 3.96Å; M43-M192 HydrophobicContact CG-SD 4.04Å; M43-M192 HydrophobicContact SD-SD 4.21Å
44P97.7Very high96.9Very high1 Ų126.1 Ų26.11%0.00617%0.165CC..Hα-helixtrans-52.9-44.3174.5-26.132.8000112.9G41 L46 L47 A48 A83 Y84 L87G41-P44 WeakPolarHBondContact O-CD 3.31Å; P44-L46 VanDerWaalsContact C-N 3.29Å; P44-L46 PolarHBondContact O-N 2.99Å; P44-L47 PolarHBondContact O-N 3.25Å; P44-A48 WeakPolarHBondContact O-CB 3.36Å; P44-A48 PolarHBondContact O-N 3.05Å; P44-A83 HydrophobicContact CB-CB 4.21Å; P44-A83 HydrophobicContact CG-CB 3.89Å; P44-Y84 HydrophobicContact CB-CD1 4.25Å; P44-Y84 HydrophobicContact CB-CD2 4.5Å; P44-Y84 HydrophobicContact CB-CE1 4.13Å; P44-Y84 HydrophobicContact CB-CE2 4.4Å; P44-Y84 HydrophobicContact CB-CG 4.43Å; P44-Y84 HydrophobicContact CG-CD1 4.42Å; P44-Y84 HydrophobicContact CG-CD2 3.88Å; P44-Y84 HydrophobicContact CG-CE1 4.16Å; P44-Y84 HydrophobicContact CG-CE2 3.59Å; P44-Y84 HydrophobicContact CG-CG 4.29Å; P44-L87 HydrophobicContact CB-CD1 3.64Å
45H97.2Very high96.6Very high118 Ų11831.6 Ų31.655%0.54620%0.204SC..Hα-helixtrans-68.4-27178.9-65.1-75.8000113.6S42 M43 P49 L87S42-H45 PolarHBondContact O-N 3.1Å; M43-H45 VanDerWaalsContact C-N 3.27Å; M43-H45 PolarHBondContact O-N 3.44Å; H45-P49 VanDerWaalsContact O-CD 3.3Å; H45-P49 WeakPolarHBondContact O-CD 3.37Å; H45-L87 VanDerWaalsContact CE1-CD1 3.47Å; H45-L87 WeakPolarHBondContact CE1-CD1 3.48Å
46L97Very high96.3Very high15 Ų1535 Ų358%0.07922%0.219CC..Hα-helixtrans-81.2-33.7178.5-69.6-179.4000113.1K9 S42 M43 P44 Y50 M192 T194K9-L46 HydrophobicContact CD-CD2 3.84Å; K9-L46 HydrophobicContact CG-CD1 4.32Å; K9-L46 HydrophobicContact CG-CD2 3.76Å; K9-L46 WeakPolarHBondContact O-CD2 3.45Å; S42-L46 PolarHBondContact O-N 3.23Å; M43-L46 PolarHBondContact O-N 3Å; P44-L46 VanDerWaalsContact C-N 3.29Å; P44-L46 PolarHBondContact O-N 2.99Å; L46-Y50 WeakPolarHBondContact O-CD2 3.34Å; L46-M192 HydrophobicContact CB-CE 3.95Å; L46-M192 HydrophobicContact CD1-CE 4.09Å; L46-T194 HydrophobicContact CD1-CG2 4.15Å
47L98Very high96.1Very high0 Ų035.4 Ų35.40%022%0.221CC..Hα-helixtrans-93-44.1-174.9-62.3178.6000112.4A16 C17 I20 L38 M43 P44 P49 Y50 L51 L136 M192A16-L47 HydrophobicContact CB-CD2 4.01Å; C17-L47 VanDerWaalsContact SG-CD2 3.52Å; I20-L47 HydrophobicContact CD1-CD1 4.37Å; I20-L47 HydrophobicContact CD1-CD2 3.76Å; L38-L47 HydrophobicContact CD2-CD1 4.39Å; M43-L47 HydrophobicContact CG-CD1 3.51Å; M43-L47 HydrophobicContact CG-CG 3.97Å; M43-L47 WeakPolarHBondContact O-CG 3.44Å; M43-L47 PolarHBondContact O-N 2.63Å; M43-L47 HydrophobicContact SD-CD1 4.05Å; P44-L47 PolarHBondContact O-N 3.25Å; L47-P49 VanDerWaalsContact C-CD 3.47Å; L47-Y50 PolarHBondContact O-N 3.12Å; L47-Y50 VanDerWaalsContact O-N 3.1Å; L47-L51 HydrophobicContact CB-CD1 3.89Å; L47-L51 HydrophobicContact CB-CG 4.31Å; L47-L51 WeakPolarHBondContact O-CG 3.34Å; L47-L51 PolarHBondContact O-N 3.44Å; L47-L136 HydrophobicContact CD1-CD1 3.73Å; L47-M192 HydrophobicContact CD2-CE 3.67Å; L47-M192 HydrophobicContact CD2-SD 3.86Å; L47-M192 HydrophobicContact CG-CE 4.22Å; L47-M192 HydrophobicContact CG-SD 4.36Å
48A97.7Very high96Very high4 Ų438 Ų383%0.03324%0.235CC..Hα-helixtrans-55.9-42.8-168.600000114.4P44 Y50 L51 C52 L87 L88P44-A48 WeakPolarHBondContact O-CB 3.36Å; P44-A48 PolarHBondContact O-N 3.05Å; A48-Y50 PolarHBondContact O-N 2.98Å; A48-L51 PolarHBondContact O-N 3.47Å; A48-C52 WeakPolarHBondContact O-CB 3.43Å; A48-C52 PolarHBondContact O-N 2.85Å; A48-C52 PolarHBondContact O-SG 2.88Å; A48-L87 HydrophobicContact CB-CB 3.85Å; A48-L87 WeakPolarHBondContact CB-O 3.4Å; A48-L88 HydrophobicContact CB-CB 4.09Å
49P95.7Very high95.9Very high84 Ų8439 Ų3955%0.54524%0.239SC..Hα-helixtrans-57.4-35.2179.5-26.236000113.9H45 L47H45-P49 VanDerWaalsContact O-CD 3.3Å; H45-P49 WeakPolarHBondContact O-CD 3.37Å; L47-P49 VanDerWaalsContact C-CD 3.47Å
50Y96.7Very high95.8Very high58 Ų5845.2 Ų45.223%0.22727%0.267CS..Hα-helixtrans-85.9-43.7179.2-57.3-74.5000111.6S10 R14 C17 L46 L47 A48 C52 S53 F54S10-Y50 PolarHBondContact O-OH 2.89Å; R14-Y50 HydrophobicContact CB-CE1 4.14Å; R14-Y50 HydrophobicContact CB-CE2 4.29Å; R14-Y50 HydrophobicContact CG-CE1 4.2Å; C17-Y50 HydrophobicContact CB-CD2 4.23Å; C17-Y50 HydrophobicContact CB-CG 4.06Å; C17-Y50 VanDerWaalsContact SG-CB 3.53Å; L46-Y50 WeakPolarHBondContact O-CD2 3.34Å; L47-Y50 PolarHBondContact O-N 3.12Å; L47-Y50 VanDerWaalsContact O-N 3.1Å; A48-Y50 PolarHBondContact O-N 2.98Å; Y50-C52 VanDerWaalsContact C-N 3.28Å; Y50-C52 PolarHBondContact O-N 2.89Å; Y50-S53 PolarHBondContact O-N 2.58Å; Y50-S53 PolarHBondContact O-OG 3.18Å; Y50-F54 WeakPolarHBondContact O-CD1 3.41Å; Y50-F54 VanDerWaalsContact O-CE1 3.26Å; Y50-F54 WeakPolarHBondContact O-CE1 3.32Å
51L97.1Very high95.9Very high1 Ų145.4 Ų45.41%0.00527%0.266CS..Hα-helixtrans-61.8-37.6179.8-66.6-178.1000111.9I20 L47 A48 S53 F54 W59 L88I20-L51 HydrophobicContact CB-CD2 4.36Å; I20-L51 HydrophobicContact CD1-CD2 4.27Å; I20-L51 HydrophobicContact CG2-CD2 3.72Å; L47-L51 HydrophobicContact CB-CD1 3.89Å; L47-L51 HydrophobicContact CB-CG 4.31Å; L47-L51 WeakPolarHBondContact O-CG 3.34Å; L47-L51 PolarHBondContact O-N 3.44Å; A48-L51 PolarHBondContact O-N 3.47Å; L51-S53 PolarHBondContact O-N 2.86Å; L51-F54 HydrophobicContact CD2-CD2 3.9Å; L51-F54 HydrophobicContact CD2-CE2 3.57Å; L51-F54 HydrophobicContact CD2-CZ 4.38Å; L51-F54 WeakPolarHBondContact O-CB 3.36Å; L51-F54 PolarHBondContact O-N 2.83Å; L51-W59 HydrophobicContact CB-CH2 4.41Å; L51-L88 HydrophobicContact CB-CD1 3.62Å; L51-L88 HydrophobicContact CD1-CD1 4.31Å; L51-L88 HydrophobicContact CD1-CD2 3.76Å
52C96.6Very high96.2Very high45 Ų4542.9 Ų42.930%0.30424%0.239SC..THydrogen-bonded Turntrans-64.5-20.7174.9-64.20000113A48 Y50 F54A48-C52 WeakPolarHBondContact O-CB 3.43Å; A48-C52 PolarHBondContact O-N 2.85Å; A48-C52 PolarHBondContact O-SG 2.88Å; Y50-C52 VanDerWaalsContact C-N 3.28Å; Y50-C52 PolarHBondContact O-N 2.89Å; C52-F54 VanDerWaalsContact C-N 3.35Å
53S96.1Very high96.5Very high76 Ų7641.3 Ų41.353%0.53123%0.226SC..THydrogen-bonded Turntrans-88.90.2179.383.50000113.4Y50 L51 S55Y50-S53 PolarHBondContact O-N 2.58Å; Y50-S53 PolarHBondContact O-OG 3.18Å; L51-S53 PolarHBondContact O-N 2.86Å; S53-S55 PolarHBondContact O-N 3.15Å; S53-S55 VanDerWaalsContact O-N 3.17Å
54F94.7Very high96.6Very high13 Ų1341.1 Ų41.16%0.05723%0.225CC..  trans-86.780.9-177.4-67.7-2.6000111C17 K21 L24 Y50 L51 C52 E56 I57 W59C17-F54 HydrophobicContact CB-CZ 4.13Å; K21-F54 HydrophobicContact CB-CD2 4.36Å; K21-F54 HydrophobicContact CB-CE1 4.41Å; K21-F54 HydrophobicContact CB-CE2 3.56Å; K21-F54 HydrophobicContact CB-CZ 3.61Å; K21-F54 HydrophobicContact CD-CD1 4.17Å; K21-F54 HydrophobicContact CD-CE1 3.76Å; K21-F54 HydrophobicContact CD-CE2 4.29Å; K21-F54 HydrophobicContact CD-CZ 3.83Å; K21-F54 HydrophobicContact CG-CD2 4.33Å; K21-F54 HydrophobicContact CG-CE1 4.32Å; K21-F54 HydrophobicContact CG-CE2 3.95Å; K21-F54 HydrophobicContact CG-CZ 3.96Å; L24-F54 HydrophobicContact CD1-CD2 4.38Å; Y50-F54 WeakPolarHBondContact O-CD1 3.41Å; Y50-F54 VanDerWaalsContact O-CE1 3.26Å; Y50-F54 WeakPolarHBondContact O-CE1 3.32Å; L51-F54 HydrophobicContact CD2-CD2 3.9Å; L51-F54 HydrophobicContact CD2-CE2 3.57Å; L51-F54 HydrophobicContact CD2-CZ 4.38Å; L51-F54 WeakPolarHBondContact O-CB 3.36Å; L51-F54 PolarHBondContact O-N 2.83Å; C52-F54 VanDerWaalsContact C-N 3.35Å; F54-E56 VanDerWaalsContact C-N 3.29Å; F54-E56 PolarHBondContact O-N 3.34Å; F54-I57 HydrophobicContact CB-CG1 3.76Å; F54-I57 HydrophobicContact CD2-CG1 4.32Å; F54-I57 HydrophobicContact CG-CG1 4.45Å; F54-W59 HydrophobicContact CB-CZ2 4.43Å
55S92.5Very high96.6Very high115 Ų11541.1 Ų41.180%0.80423%0.225SC*.THydrogen-bonded Turntrans-70.1-21.4-177.655.70000115S53S53-S55 PolarHBondContact O-N 3.15Å; S53-S55 VanDerWaalsContact O-N 3.17Å
56E92.6Very high96.7Very high77 Ų7735.5 Ų35.536%0.3620%0.199SC..THydrogen-bonded Turntrans-92.80.4-172.864.8-89.3-144.600114.1K21 L25 F54K21-E56 WeakPolarHBondContact CE-OE1 3.28Å; K21-E56 IonicContact NZ-OE1 3.65Å; K21-E56 PolarHBondContact NZ-OE1 2.89Å; L25-E56 HydrophobicContact CD2-CG 3.62Å; F54-E56 VanDerWaalsContact C-N 3.29Å; F54-E56 PolarHBondContact O-N 3.34Å
57I95Very high96.8Very high11 Ų1134.8 Ų34.86%0.05620%0.196CC..  trans-90.5130.5-176.8-60.4-51.6000110.5L24 L25 F54 W59 V62L24-I57 HydrophobicContact CB-CD1 3.54Å; L24-I57 HydrophobicContact CB-CG1 4.09Å; L24-I57 HydrophobicContact CB-CG2 4.09Å; L24-I57 HydrophobicContact CD1-CG1 4.31Å; L24-I57 HydrophobicContact CD1-CG2 4.08Å; L25-I57 HydrophobicContact CD2-CD1 3.83Å; L25-I57 HydrophobicContact CG-CD1 4.04Å; F54-I57 HydrophobicContact CB-CG1 3.76Å; F54-I57 HydrophobicContact CD2-CG1 4.32Å; F54-I57 HydrophobicContact CG-CG1 4.45Å; I57-W59 HydrophobicContact CB-CZ2 4.48Å; I57-W59 HydrophobicContact CG2-CD2 4.1Å; I57-W59 HydrophobicContact CG2-CE3 4.33Å; I57-W59 HydrophobicContact CG2-CG 4.5Å; I57-W59 HydrophobicContact CG2-CZ2 4.42Å; I57-W59 PolarHBondContact O-N 2.56Å; I57-V62 HydrophobicContact CG2-CG2 4.12Å
58N95.5Very high96.8Very high55 Ų5535.2 Ų35.229%0.29420%0.198SC..  trans-80.695.9167.5-174.52.8000110.3T28 E60 L61T28-N58 HydrophobicContact CG2-CB 4.03Å; T28-N58 PolarHBondContact OG1-N 3.41Å; N58-E60 PolarHBondContact O-N 3.18Å; N58-E60 WeakPolarHBondContact OD1-CB 3.43Å; N58-E60 PolarHBondContact OD1-N 2.83Å; N58-E60 VanDerWaalsContact OD1-N 3.11Å; N58-L61 HydrophobicContact CB-CD1 4.2Å; N58-L61 HydrophobicContact CB-CG 4.45Å; N58-L61 PolarHBondContact O-N 2.88Å; N58-L61 VanDerWaalsContact O-N 3.13Å
59W96.8Very high96.8Very high19 Ų1935.1 Ų35.17%0.07220%0.196CC..G310 helixtrans-64.9-15.3179.7-65.6103.9000114.2L24 L51 F54 I57 L61 V62 F64 I92 N93 I94L24-W59 HydrophobicContact CD1-CH2 4.23Å; L24-W59 HydrophobicContact CD1-CZ3 4.29Å; L51-W59 HydrophobicContact CB-CH2 4.41Å; F54-W59 HydrophobicContact CB-CZ2 4.43Å; I57-W59 HydrophobicContact CB-CZ2 4.48Å; I57-W59 HydrophobicContact CG2-CD2 4.1Å; I57-W59 HydrophobicContact CG2-CE3 4.33Å; I57-W59 HydrophobicContact CG2-CG 4.5Å; I57-W59 HydrophobicContact CG2-CZ2 4.42Å; I57-W59 PolarHBondContact O-N 2.56Å; W59-L61 PolarHBondContact O-N 3.16Å; W59-V62 HydrophobicContact CE3-CB 4.03Å; W59-V62 HydrophobicContact CE3-CG1 4.23Å; W59-V62 HydrophobicContact CE3-CG2 3.93Å; W59-V62 HydrophobicContact CZ3-CG1 4.27Å; W59-V62 HydrophobicContact CZ3-CG2 4.38Å; W59-V62 PolarHBondContact O-N 3Å; W59-F64 HydrophobicContact CE3-CE2 4.36Å; W59-F64 AromaticContact CZ3-CE2 3.89Å; W59-F64 HydrophobicContact CZ3-CE2 3.89Å; W59-F64 AromaticContact CZ3-CZ 3.92Å; W59-F64 HydrophobicContact CZ3-CZ 3.92Å; W59-I92 HydrophobicContact CD2-CB 4.38Å; W59-I92 HydrophobicContact CD2-CD1 3.82Å; W59-I92 HydrophobicContact CE3-CD1 3.69Å; W59-I92 HydrophobicContact CH2-CD1 3.92Å; W59-I92 HydrophobicContact CZ2-CB 4.37Å; W59-I92 HydrophobicContact CZ2-CD1 4.04Å; W59-I92 HydrophobicContact CZ2-CG2 4Å; W59-I92 HydrophobicContact CZ3-CD1 3.75Å; W59-N93 WeakPolarHBondContact CB-O 3.49Å; W59-I94 HydrophobicContact CB-CB 4.18Å
60E97.3Very high97Very high135 Ų13533.2 Ų33.263%0.63118%0.179SC*.G310 helixtrans-66.6-22.2173.1-60-170.9163.900112.9N58 P95 N98N58-E60 PolarHBondContact O-N 3.18Å; N58-E60 WeakPolarHBondContact OD1-CB 3.43Å; N58-E60 PolarHBondContact OD1-N 2.83Å; N58-E60 VanDerWaalsContact OD1-N 3.11Å; E60-P95 HydrophobicContact CB-CG 4.36Å; E60-P95 HydrophobicContact CG-CG 4.01Å; E60-N98 PolarHBondContact O-ND2 3.44Å
61L97.8Very high97.1Very high18 Ų1831.6 Ų31.69%0.09417%0.174CC..G310 helixtrans-90.7-9.6177.2-61.8174000112.9I33 V34 N58 W59I33-L61 CarbonylContact C-O 3.56Å; I33-L61 VanDerWaalsContact CA-O 3.3Å; I33-L61 WeakPolarHBondContact CA-O 3.4Å; V34-L61 PolarHBondContact N-O 3.28Å; N58-L61 HydrophobicContact CB-CD1 4.2Å; N58-L61 HydrophobicContact CB-CG 4.45Å; N58-L61 PolarHBondContact O-N 2.88Å; N58-L61 VanDerWaalsContact O-N 3.13Å; W59-L61 PolarHBondContact O-N 3.16Å
62V98.4Very high97.1Very high0 Ų032.7 Ų32.70%018%0.18CC..EExtended strand (participates in β ladder)trans-96.5125.6-176.2-173.40000109.4L24 V34 I36 I57 W59 F64 N98L24-V62 HydrophobicContact CD2-CG1 4.12Å; L24-V62 HydrophobicContact CD2-CG2 3.61Å; V34-V62 HydrophobicContact CG1-CB 4.16Å; V34-V62 HydrophobicContact CG1-CG1 4.18Å; V34-V62 HydrophobicContact CG1-CG2 3.86Å; I36-V62 HydrophobicContact CD1-CG1 4.25Å; I57-V62 HydrophobicContact CG2-CG2 4.12Å; W59-V62 HydrophobicContact CE3-CB 4.03Å; W59-V62 HydrophobicContact CE3-CG1 4.23Å; W59-V62 HydrophobicContact CE3-CG2 3.93Å; W59-V62 HydrophobicContact CZ3-CG1 4.27Å; W59-V62 HydrophobicContact CZ3-CG2 4.38Å; W59-V62 PolarHBondContact O-N 3Å; V62-F64 HydrophobicContact CG1-CD2 4.36Å; V62-F64 HydrophobicContact CG1-CE1 4.26Å; V62-F64 HydrophobicContact CG1-CE2 3.94Å; V62-F64 HydrophobicContact CG1-CZ 3.88Å; V62-N98 VanDerWaalsContact O-CB 3.27Å; V62-N98 WeakPolarHBondContact O-CB 3.32Å; V62-N98 PolarHBondContact O-ND2 2.93Å; V62-N98 VanDerWaalsContact O-ND2 3.15Å
63H98.7Very high97.2Very high17 Ų1734.4 Ų34.48%0.07919%0.191CC..EExtended strand (participates in β ladder)trans-114.5124.3170.4-70.6-97.6000110.6V34 I36 F65 N98 H100 F122V34-H63 PolarHBondContact O-N 3.38Å; I36-H63 PolarHBondContact N-O 2.88Å; H63-F65 HydrophobicContact CB-CE2 3.71Å; H63-F65 HydrophobicContact CB-CZ 4.31Å; H63-N98 CarbonylContact C-O 3.54Å; H63-N98 WeakPolarHBondContact CA-O 3.38Å; H63-N98 PolarHBondContact CE1-OD1 2.66Å; H63-H100 AromaticContact CG-NE2 3.94Å; H63-H100 AromaticContact ND1-CD2 3.89Å; H63-H100 AromaticContact ND1-NE2 3.12Å; H63-H100 PolarHBondContact ND1-NE2 2.89Å; H63-H100 VanDerWaalsContact ND1-NE2 3.12Å; H63-F122 HydrophobicContact CB-CZ 4.09Å; H63-F122 AromaticContact CD2-CZ 3.82Å; H63-F122 AromaticContact CE1-CE2 3.65Å; H63-F122 AromaticContact CG-CE2 3.87Å; H63-F122 AromaticContact CG-CZ 3.63Å; H63-F122 AromaticContact ND1-CE2 3.53Å; H63-F122 AromaticContact ND1-CZ 3.81Å
64F98.8Very high97.3Very high2 Ų233.2 Ų33.21%0.00918%0.178CC..EExtended strand (participates in β ladder)trans-99.1140.1174-72.2-61.3000111.3I36 L38 W59 V62 L88 Y89 I94 N98 H100I36-F64 HydrophobicContact CB-CD1 3.72Å; I36-F64 HydrophobicContact CB-CE1 3.79Å; I36-F64 HydrophobicContact CD1-CE1 3.9Å; I36-F64 HydrophobicContact CG1-CE1 4.38Å; I36-F64 HydrophobicContact CG2-CD1 3.97Å; I36-F64 HydrophobicContact CG2-CE1 3.85Å; I36-F64 CarbonylContact O-C 3.54Å; I36-F64 WeakPolarHBondContact O-CA 3.46Å; L38-F64 HydrophobicContact CD1-CB 4.06Å; L38-F64 HydrophobicContact CD1-CD1 3.47Å; L38-F64 VanDerWaalsContact CD1-CD1 3.47Å; L38-F64 HydrophobicContact CD1-CE1 4.03Å; L38-F64 HydrophobicContact CD1-CG 3.83Å; L38-F64 HydrophobicContact CD2-CD1 4.14Å; L38-F64 HydrophobicContact CD2-CE1 4.17Å; L38-F64 HydrophobicContact CG-CD1 3.79Å; L38-F64 HydrophobicContact CG-CE1 4.31Å; W59-F64 HydrophobicContact CE3-CE2 4.36Å; W59-F64 AromaticContact CZ3-CE2 3.89Å; W59-F64 HydrophobicContact CZ3-CE2 3.89Å; W59-F64 AromaticContact CZ3-CZ 3.92Å; W59-F64 HydrophobicContact CZ3-CZ 3.92Å; V62-F64 HydrophobicContact CG1-CD2 4.36Å; V62-F64 HydrophobicContact CG1-CE1 4.26Å; V62-F64 HydrophobicContact CG1-CE2 3.94Å; V62-F64 HydrophobicContact CG1-CZ 3.88Å; F64-L88 HydrophobicContact CE2-CD2 4.48Å; F64-Y89 HydrophobicContact CB-CE1 4.48Å; F64-Y89 HydrophobicContact CD2-CD1 4.4Å; F64-Y89 AromaticContact CD2-CE1 3.51Å; F64-Y89 HydrophobicContact CD2-CE1 3.51Å; F64-Y89 AromaticContact CE2-CE1 3.95Å; F64-Y89 HydrophobicContact CE2-CE1 3.95Å; F64-Y89 HydrophobicContact CG-CE1 4.14Å; F64-I94 HydrophobicContact CD2-CD1 3.43Å; F64-I94 VanDerWaalsContact CD2-CD1 3.43Å; F64-I94 HydrophobicContact CE2-CD1 3.78Å; F64-N98 PolarHBondContact N-O 2.98Å; F64-H100 WeakPolarHBondContact O-CB 3.22Å; F64-H100 PolarHBondContact O-N 3.24Å
65F98.8Very high97.4Very high0 Ų038.3 Ų38.30%021%0.206CC..EExtended strand (participates in β ladder)trans-131.3163.5174.6-61.7-96000108.7T35 I36 G37 L38 H63 H100 L119 F122 F123 F132T35-F65 HydrophobicContact CG2-CE2 4.06Å; I36-F65 PolarHBondContact O-N 3.29Å; G37-F65 CarbonylContact C-O 3.6Å; G37-F65 WeakPolarHBondContact CA-O 3.26Å; L38-F65 PolarHBondContact N-O 3.17Å; H63-F65 HydrophobicContact CB-CE2 3.71Å; H63-F65 HydrophobicContact CB-CZ 4.31Å; F65-H100 HydrophobicContact CD1-CB 3.32Å; F65-H100 AromaticContact CD1-CD2 3.88Å; F65-H100 AromaticContact CD1-CG 3.71Å; F65-H100 HydrophobicContact CE1-CB 3.48Å; F65-H100 VanDerWaalsContact CE1-CB 3.48Å; F65-H100 AromaticContact CE1-CD2 3.31Å; F65-H100 WeakPolarHBondContact CE1-CD2 2.87Å; F65-H100 AromaticContact CE1-CG 3.29Å; F65-H100 AromaticContact CE1-ND1 3.83Å; F65-H100 AromaticContact CE1-NE2 3.82Å; F65-H100 AromaticContact CE2-CD2 3.76Å; F65-H100 HydrophobicContact CG-CB 4.05Å; F65-H100 HydrophobicContact CZ-CB 4.31Å; F65-H100 AromaticContact CZ-CD2 3.25Å; F65-H100 WeakPolarHBondContact CZ-CD2 3.31Å; F65-H100 AromaticContact CZ-CG 3.76Å; F65-H100 AromaticContact CZ-NE2 3.51Å; F65-L119 HydrophobicContact CD1-CD2 3.27Å; F65-L119 HydrophobicContact CE1-CD2 3.54Å; F65-L119 HydrophobicContact CG-CD2 4.16Å; F65-F122 HydrophobicContact CE1-CG 4.46Å; F65-F122 HydrophobicContact CE2-CD1 4.42Å; F65-F122 HydrophobicContact CE2-CE1 4.26Å; F65-F122 AromaticContact CZ-CD1 3.67Å; F65-F122 HydrophobicContact CZ-CD1 3.67Å; F65-F122 HydrophobicContact CZ-CD2 4.25Å; F65-F122 AromaticContact CZ-CE1 3.88Å; F65-F122 HydrophobicContact CZ-CE1 3.88Å; F65-F122 HydrophobicContact CZ-CE2 4.41Å; F65-F122 AromaticContact CZ-CG 3.87Å; F65-F122 HydrophobicContact CZ-CG 3.87Å; F65-F122 HydrophobicContact CZ-CZ 4.24Å; F65-F123 HydrophobicContact CE2-CE2 4.45Å; F65-F123 HydrophobicContact CZ-CE2 4.19Å; F65-F132 HydrophobicContact CB-CE1 3.8Å; F65-F132 HydrophobicContact CB-CZ 4.4Å; F65-F132 HydrophobicContact CD1-CE1 4.34Å; F65-F132 HydrophobicContact CD2-CD1 4.3Å; F65-F132 AromaticContact CD2-CE1 3.65Å; F65-F132 HydrophobicContact CD2-CE1 3.65Å; F65-F132 HydrophobicContact CE2-CE1 4.29Å; F65-F132 AromaticContact CG-CE1 3.68Å; F65-F132 HydrophobicContact CG-CE1 3.68Å; F65-F132 HydrophobicContact CG-CZ 4.39Å
66Y98.7Very high97.6Very high1 Ų134.3 Ų34.30%0.00418%0.178CC..EExtended strand (participates in β ladder)trans-99.6134.1169.9-65.9-63.4000112.5L38 D68 N80 H81 Y84 Y89 T101 Y115L38-Y66 HydrophobicContact CB-CD1 4.23Å; L38-Y66 HydrophobicContact CB-CE1 4.32Å; L38-Y66 WeakPolarHBondContact O-CA 3.25Å; Y66-D68 VanDerWaalsContact C-N 3.32Å; Y66-N80 HydrophobicContact CD1-CB 4.15Å; Y66-N80 HydrophobicContact CE1-CB 4.21Å; Y66-H81 HydrophobicContact CE2-CB 3.83Å; Y66-H81 AromaticContact CE2-ND1 3.81Å; Y66-H81 VanDerWaalsContact OH-CA 3.29Å; Y66-H81 WeakPolarHBondContact OH-CA 3.44Å; Y66-H81 PolarHBondContact OH-ND1 2.85Å; Y66-Y84 AromaticContact CE1-CD2 3.73Å; Y66-Y84 HydrophobicContact CE1-CD2 3.73Å; Y66-Y84 HydrophobicContact CE1-CE2 4.2Å; Y66-Y89 WeakPolarHBondContact OH-CE2 3.33Å; Y66-Y89 PolarHBondContact OH-OH 3.14Å; Y66-T101 WeakPolarHBondContact CE2-OG1 3.47Å; Y66-Y115 PolarHBondContact N-OH 3.3Å; Y66-Y115 PolarHBondContact O-OH 3.45Å
67C98.7Very high97.8Very high0 Ų039.7 Ų39.70%020%0.2CC..SBendtrans-71.4-31.7170.6-61.90000111.4L38 L137 L178L38-C67 PolarHBondContact O-N 3.36Å; C67-L137 HydrophobicContact CB-CD2 3.98Å; C67-L178 HydrophobicContact CB-CD1 4.39Å; C67-L178 WeakPolarHBondContact O-CG 3.33Å; C67-L178 PolarHBondContact O-N 2.69Å
68D98.7Very high97.9Very high9 Ų943.1 Ų43.15%0.04822%0.219CC..EExtended strand (participates in β ladder)trans-154.5156.6167.372.9-54.4000110.3Y66 N80 C146 S147 V176Y66-D68 VanDerWaalsContact C-N 3.32Å; D68-N80 PolarHBondContact O-ND2 2.85Å; D68-C146 HydrophobicContact CB-CB 3.99Å; D68-S147 PolarHBondContact OD2-OG 2.85Å; D68-V176 CarbonylContact C-O 3.58Å; D68-V176 WeakPolarHBondContact CA-O 3.34Å; D68-V176 WeakPolarHBondContact CB-O 3.38Å
69E98.5Very high98.1Very high1 Ų140.6 Ų40.61%0.00521%0.206CC..EExtended strand (participates in β ladder)trans-145.8147.5172.5-178.356.3-64.400110.9S79 N80 H81 V102 R175 V176E69-S79 PolarHBondContact OE2-OG 2.88Å; E69-N80 VanDerWaalsContact CD-N 3.33Å; E69-N80 WeakPolarHBondContact OE1-CB 3.3Å; E69-N80 PolarHBondContact OE1-N 3.42Å; E69-N80 PolarHBondContact OE2-N 3.14Å; E69-H81 WeakPolarHBondContact OE2-CB 3.49Å; E69-H81 PolarHBondContact OE2-N 3.03Å; E69-V102 HydrophobicContact CB-CB 4.39Å; E69-V102 HydrophobicContact CB-CG2 3.94Å; E69-V102 HydrophobicContact CG-CB 4.49Å; E69-R175 CarbonylContact O-C 3.45Å; E69-R175 WeakPolarHBondContact O-CA 3.42Å; E69-R175 VanDerWaalsContact O-CB 3.3Å; E69-R175 WeakPolarHBondContact O-CB 3.14Å; E69-V176 PolarHBondContact N-O 2.97Å; E69-V176 PolarHBondContact O-N 2.95Å
70R98.5Very high98.1Very high45 Ų4539.9 Ų39.917%0.1720%0.203CC..EExtended strand (participates in β ladder)trans-79.5132.7177.2-7069.4178.5-98.111107.2V72 D78 N80 P172 R175R70-V72 HydrophobicContact CB-CG2 3.9Å; R70-V72 PolarHBondContact O-N 2.86Å; R70-D78 WeakPolarHBondContact CD-O 3.48Å; R70-D78 WeakPolarHBondContact CG-O 3.29Å; R70-D78 PolarHBondContact NH1-O 2.8Å; R70-N80 VanDerWaalsContact CZ-OD1 3.3Å; R70-N80 PolarHBondContact NH1-OD1 2.98Å; R70-P172 HydrophobicContact CB-CG 3.64Å; R70-P172 HydrophobicContact CG-CG 3.57Å; R70-R175 VanDerWaalsContact NE-NH1 3.13Å
71L98.4Very high98.2Very high24 Ų2434.9 Ų34.913%0.12618%0.18CC..SBendtrans-79.676.2178.8-163.576.1000110.1V102 T104 L108 S111 Q174L71-V102 HydrophobicContact CD1-CG1 4.41Å; L71-T104 HydrophobicContact CD1-CG2 4.32Å; L71-L108 VanDerWaalsContact CD2-CA 3.48Å; L71-L108 HydrophobicContact CD2-CB 3.69Å; L71-L108 HydrophobicContact CD2-CD1 4.03Å; L71-L108 HydrophobicContact CD2-CG 4.46Å; L71-S111 VanDerWaalsContact CD1-OG 3.31Å; L71-S111 WeakPolarHBondContact CD1-OG 3.49Å; L71-Q174 HydrophobicContact CB-CB 3.89Å; L71-Q174 HydrophobicContact CD2-CB 4.27Å; L71-Q174 PolarHBondContact N-O 3.39Å
72V98.3Very high98.2Very high24 Ų2436.6 Ų36.615%0.14519%0.187CC..SBendtrans-137.7165.1179.3-66.90000108.7R70 L74 D78 T104 P172R70-V72 HydrophobicContact CB-CG2 3.9Å; R70-V72 PolarHBondContact O-N 2.86Å; V72-L74 PolarHBondContact O-N 3.07Å; V72-D78 HydrophobicContact CG2-CB 4.24Å; V72-T104 WeakPolarHBondContact O-CB 3.03Å; V72-T104 VanDerWaalsContact O-CG2 3.23Å; V72-T104 WeakPolarHBondContact O-CG2 3.34Å; V72-T104 PolarHBondContact O-OG1 3.36Å; V72-P172 HydrophobicContact CG1-CB 4.3Å; V72-P172 HydrophobicContact CG1-CG 4.05Å
73P98.1Very high98.2Very high80 Ų8037.7 Ų37.752%0.51920%0.196SC..  trans-49.7139.4170.2-29.137.2000111.9D75 S76P73-D75 WeakPolarHBondContact CB-OD1 3.46Å; P73-D75 PolarHBondContact O-N 3.36Å; P73-D75 VanDerWaalsContact O-N 3.14Å; P73-S76 WeakPolarHBondContact O-CB 3.12Å; P73-S76 PolarHBondContact O-N 3.14Å
74L97.5Very high98.2Very high51 Ų5136.9 Ų36.927%0.26719%0.193SC..THydrogen-bonded Turntrans-67.9-10.9-175-68.7179.7000114V72 H81 H82 T101 T104V72-L74 PolarHBondContact O-N 3.07Å; L74-H81 HydrophobicContact CD2-CB 3.92Å; L74-H82 WeakPolarHBondContact O-CA 3.19Å; L74-H82 VanDerWaalsContact O-CB 3.29Å; L74-H82 WeakPolarHBondContact O-CB 3.23Å; L74-H82 PolarHBondContact O-N 2.84Å; L74-T101 HydrophobicContact CD1-CG2 3.75Å; L74-T101 HydrophobicContact CD2-CG2 4.41Å; L74-T104 HydrophobicContact CD2-CG2 3.81Å; L74-T104 HydrophobicContact CG-CG2 4.32Å
75D96.9Very high98.2Very high121 Ų12140.4 Ų40.465%0.64721%0.209SC*.THydrogen-bonded Turntrans-96.4-0.3171.464.6-15.8000113P73 H82P73-D75 WeakPolarHBondContact CB-OD1 3.46Å; P73-D75 PolarHBondContact O-N 3.36Å; P73-D75 VanDerWaalsContact O-N 3.14Å; D75-H82 PolarHBondContact O-CD2 2.81Å
76S97.9Very high98.2Very high31 Ų3145.8 Ų45.822%0.21723%0.234CC..SBendtrans-66.4143.7174179.80000111P73 D78 S79 H82P73-S76 WeakPolarHBondContact O-CB 3.12Å; P73-S76 PolarHBondContact O-N 3.14Å; S76-D78 PolarHBondContact O-N 2.99Å; S76-D78 VanDerWaalsContact O-N 3.12Å; S76-D78 PolarHBondContact OG-N 3.31Å; S76-S79 WeakPolarHBondContact O-CB 3.3Å; S76-S79 PolarHBondContact O-N 3.19Å; S76-H82 WeakPolarHBondContact O-CB 3.29Å
77K97.2Very high98.1Very high189 Ų18947 Ų4782%0.82224%0.241SC*.THydrogen-bonded Turntrans-60.9-20.6172.3-67.6-178.2176.7179.40113.6
78D97.1Very high98.1Very high83 Ų8347 Ų4744%0.44424%0.241SC..THydrogen-bonded Turntrans-84.6-10.8176.4-68.9-35.5000113.1R70 V72 S76R70-D78 WeakPolarHBondContact CD-O 3.48Å; R70-D78 WeakPolarHBondContact CG-O 3.29Å; R70-D78 PolarHBondContact NH1-O 2.8Å; V72-D78 HydrophobicContact CG2-CB 4.24Å; S76-D78 PolarHBondContact O-N 2.99Å; S76-D78 VanDerWaalsContact O-N 3.12Å; S76-D78 PolarHBondContact OG-N 3.31Å
79S98.3Very high98.1Very high3 Ų347 Ų472%0.02124%0.24CC..  trans-77.2131.9177.6169.60000111E69 S76 H81 H82 A83E69-S79 PolarHBondContact OE2-OG 2.88Å; S76-S79 WeakPolarHBondContact O-CB 3.3Å; S76-S79 PolarHBondContact O-N 3.19Å; S79-H81 VanDerWaalsContact C-N 3.26Å; S79-H81 WeakPolarHBondContact OG-CB 3.25Å; S79-H81 PolarHBondContact OG-N 3.39Å; S79-H82 PolarHBondContact O-N 2.86Å; S79-H82 PolarHBondContact OG-N 2.78Å; S79-A83 PolarHBondContact O-N 3.22Å
80N98.5Very high98Very high4 Ų450.6 Ų50.62%0.02127%0.265CS..Hα-helixtrans-62.6-39.4169.2-64.3-18.8000110.1G40 Y66 D68 E69 R70 A83 Y84G40-N80 VanDerWaalsContact CA-CG 3.43Å; G40-N80 WeakPolarHBondContact CA-OD1 3.3Å; Y66-N80 HydrophobicContact CD1-CB 4.15Å; Y66-N80 HydrophobicContact CE1-CB 4.21Å; D68-N80 PolarHBondContact O-ND2 2.85Å; E69-N80 VanDerWaalsContact CD-N 3.33Å; E69-N80 WeakPolarHBondContact OE1-CB 3.3Å; E69-N80 PolarHBondContact OE1-N 3.42Å; E69-N80 PolarHBondContact OE2-N 3.14Å; R70-N80 VanDerWaalsContact CZ-OD1 3.3Å; R70-N80 PolarHBondContact NH1-OD1 2.98Å; N80-A83 PolarHBondContact O-N 2.87Å; N80-Y84 WeakPolarHBondContact O-CD2 3.47Å; N80-Y84 PolarHBondContact O-N 2.88Å; N80-Y84 VanDerWaalsContact O-N 3.11Å
81H98.6Very high98Very high30 Ų3054.2 Ų54.214%0.13928%0.282CS..Hα-helixtrans-57.4-49.6174.9-176.984.2000113Y66 E69 L74 S79 A83 Y84 Q85Y66-H81 HydrophobicContact CE2-CB 3.83Å; Y66-H81 AromaticContact CE2-ND1 3.81Å; Y66-H81 VanDerWaalsContact OH-CA 3.29Å; Y66-H81 WeakPolarHBondContact OH-CA 3.44Å; Y66-H81 PolarHBondContact OH-ND1 2.85Å; E69-H81 WeakPolarHBondContact OE2-CB 3.49Å; E69-H81 PolarHBondContact OE2-N 3.03Å; L74-H81 HydrophobicContact CD2-CB 3.92Å; S79-H81 VanDerWaalsContact C-N 3.26Å; S79-H81 WeakPolarHBondContact OG-CB 3.25Å; S79-H81 PolarHBondContact OG-N 3.39Å; H81-A83 VanDerWaalsContact C-N 3.28Å; H81-A83 PolarHBondContact O-N 2.84Å; H81-Y84 PolarHBondContact O-N 2.83Å; H81-Q85 VanDerWaalsContact O-CB 3.3Å; H81-Q85 WeakPolarHBondContact O-CB 3.47Å; H81-Q85 PolarHBondContact O-N 3.31Å
82H98.3Very high97.9Very high53 Ų5353.9 Ų53.925%0.24528%0.28CS..Hα-helixtrans-52.9-47.7176.9-178.9-102.8000111.7L74 D75 S76 S79 Y84 Q85 E86L74-H82 WeakPolarHBondContact O-CA 3.19Å; L74-H82 VanDerWaalsContact O-CB 3.29Å; L74-H82 WeakPolarHBondContact O-CB 3.23Å; L74-H82 PolarHBondContact O-N 2.84Å; D75-H82 PolarHBondContact O-CD2 2.81Å; S76-H82 WeakPolarHBondContact O-CB 3.29Å; S79-H82 PolarHBondContact O-N 2.86Å; S79-H82 PolarHBondContact OG-N 2.78Å; H82-Y84 PolarHBondContact O-N 3.22Å; H82-Q85 PolarHBondContact O-N 3.2Å; H82-E86 IonicContact CE1-OE2 2.99Å; H82-E86 WeakPolarHBondContact O-CB 3.33Å; H82-E86 PolarHBondContact O-N 2.82Å
83A98.4Very high97.8Very high24 Ų2460 Ų6020%0.19831%0.312CS..Hα-helixtrans-62.4-43.1-17900000112.7P44 S79 N80 H81 L87P44-A83 HydrophobicContact CB-CB 4.21Å; P44-A83 HydrophobicContact CG-CB 3.89Å; S79-A83 PolarHBondContact O-N 3.22Å; N80-A83 PolarHBondContact O-N 2.87Å; H81-A83 VanDerWaalsContact C-N 3.28Å; H81-A83 PolarHBondContact O-N 2.84Å; A83-L87 VanDerWaalsContact O-CB 3.24Å; A83-L87 WeakPolarHBondContact O-CB 3.46Å; A83-L87 WeakPolarHBondContact O-CD1 3.37Å; A83-L87 VanDerWaalsContact O-CG 3.26Å; A83-L87 WeakPolarHBondContact O-CG 3.47Å; A83-L87 PolarHBondContact O-N 3.17Å
84Y98.6Very high97.8Very high0 Ų056.9 Ų56.90%029%0.291CS..Hα-helixtrans-71.9-35.2176.5-82-75.5000112.9L38 S39 M43 P44 Y66 N80 H81 H82 L88 Y89L38-Y84 HydrophobicContact CB-CE2 3.86Å; L38-Y84 HydrophobicContact CD1-CD1 3.98Å; L38-Y84 HydrophobicContact CD1-CD2 4.32Å; L38-Y84 HydrophobicContact CD1-CE1 3.78Å; L38-Y84 HydrophobicContact CD1-CE2 4.12Å; L38-Y84 HydrophobicContact CD1-CG 4.24Å; L38-Y84 HydrophobicContact CD2-CE1 4.22Å; L38-Y84 HydrophobicContact CG-CE1 4.43Å; S39-Y84 WeakPolarHBondContact O-CE2 3.3Å; S39-Y84 PolarHBondContact O-OH 3.2Å; S39-Y84 VanDerWaalsContact O-OH 3.06Å; M43-Y84 WeakPolarHBondContact CG-OH 3.36Å; P44-Y84 HydrophobicContact CB-CD1 4.25Å; P44-Y84 HydrophobicContact CB-CD2 4.5Å; P44-Y84 HydrophobicContact CB-CE1 4.13Å; P44-Y84 HydrophobicContact CB-CE2 4.4Å; P44-Y84 HydrophobicContact CB-CG 4.43Å; P44-Y84 HydrophobicContact CG-CD1 4.42Å; P44-Y84 HydrophobicContact CG-CD2 3.88Å; P44-Y84 HydrophobicContact CG-CE1 4.16Å; P44-Y84 HydrophobicContact CG-CE2 3.59Å; P44-Y84 HydrophobicContact CG-CG 4.29Å; Y66-Y84 AromaticContact CE1-CD2 3.73Å; Y66-Y84 HydrophobicContact CE1-CD2 3.73Å; Y66-Y84 HydrophobicContact CE1-CE2 4.2Å; N80-Y84 WeakPolarHBondContact O-CD2 3.47Å; N80-Y84 PolarHBondContact O-N 2.88Å; N80-Y84 VanDerWaalsContact O-N 3.11Å; H81-Y84 PolarHBondContact O-N 2.83Å; H82-Y84 PolarHBondContact O-N 3.22Å; Y84-L88 HydrophobicContact CD1-CB 4.36Å; Y84-L88 HydrophobicContact CD1-CD2 4.02Å; Y84-L88 HydrophobicContact CE1-CD2 4.47Å; Y84-L88 CarbonylContact O-C 3.51Å; Y84-L88 WeakPolarHBondContact O-CA 3.47Å; Y84-L88 WeakPolarHBondContact O-CB 3.13Å; Y84-L88 PolarHBondContact O-N 3.34Å; Y84-Y89 PolarHBondContact O-N 2.96Å
85Q98.3Very high97.8Very high76 Ų7656 Ų5636%0.35529%0.288SS..Hα-helixtrans-60.2-49.1175.1-177.559.533.800111H81 H82 Y89 S90H81-Q85 VanDerWaalsContact O-CB 3.3Å; H81-Q85 WeakPolarHBondContact O-CB 3.47Å; H81-Q85 PolarHBondContact O-N 3.31Å; H82-Q85 PolarHBondContact O-N 3.2Å; Q85-Y89 HydrophobicContact CB-CD2 4.44Å; Q85-S90 VanDerWaalsContact O-CB 3.25Å; Q85-S90 WeakPolarHBondContact O-CB 3.45Å; Q85-S90 PolarHBondContact O-N 3.15Å; Q85-S90 VanDerWaalsContact O-N 3.07Å; Q85-S90 PolarHBondContact O-OG 2.78Å
86E97.9Very high97.8Very high113 Ų11355.7 Ų55.753%0.52829%0.293SS..Hα-helixtrans-66.1-46.2179.2-173.5-171.116000112.1H82 S90 K91H82-E86 IonicContact CE1-OE2 2.99Å; H82-E86 WeakPolarHBondContact O-CB 3.33Å; H82-E86 PolarHBondContact O-N 2.82Å; E86-S90 PolarHBondContact O-OG 3.48Å; E86-K91 WeakPolarHBondContact O-CE 3.17Å
87L98.3Very high97.9Very high26 Ų2658.4 Ų58.414%0.13631%0.312CS..Hα-helixtrans-88.3-31.9-168.6-63.9169.8000113.3P44 H45 A48 A83 K91P44-L87 HydrophobicContact CB-CD1 3.64Å; H45-L87 VanDerWaalsContact CE1-CD1 3.47Å; H45-L87 WeakPolarHBondContact CE1-CD1 3.48Å; A48-L87 HydrophobicContact CB-CB 3.85Å; A48-L87 WeakPolarHBondContact CB-O 3.4Å; A83-L87 VanDerWaalsContact O-CB 3.24Å; A83-L87 WeakPolarHBondContact O-CB 3.46Å; A83-L87 WeakPolarHBondContact O-CD1 3.37Å; A83-L87 VanDerWaalsContact O-CG 3.26Å; A83-L87 WeakPolarHBondContact O-CG 3.47Å; A83-L87 PolarHBondContact O-N 3.17Å; L87-K91 WeakPolarHBondContact O-CD 3.39Å; L87-K91 WeakPolarHBondContact O-CE 3.18Å; L87-K91 PolarHBondContact O-NZ 3.35Å
88L98.3Very high97.9Very high0 Ų050 Ų500%028%0.276CS..THydrogen-bonded Turntrans-123.3-64.9-170.7178.460.5000113A48 L51 F64 Y84 S90 K91 I92A48-L88 HydrophobicContact CB-CB 4.09Å; L51-L88 HydrophobicContact CB-CD1 3.62Å; L51-L88 HydrophobicContact CD1-CD1 4.31Å; L51-L88 HydrophobicContact CD1-CD2 3.76Å; F64-L88 HydrophobicContact CE2-CD2 4.48Å; Y84-L88 HydrophobicContact CD1-CB 4.36Å; Y84-L88 HydrophobicContact CD1-CD2 4.02Å; Y84-L88 HydrophobicContact CE1-CD2 4.47Å; Y84-L88 CarbonylContact O-C 3.51Å; Y84-L88 WeakPolarHBondContact O-CA 3.47Å; Y84-L88 WeakPolarHBondContact O-CB 3.13Å; Y84-L88 PolarHBondContact O-N 3.34Å; L88-S90 VanDerWaalsContact C-N 3.28Å; L88-S90 PolarHBondContact O-N 2.88Å; L88-K91 WeakPolarHBondContact O-CA 3.27Å; L88-K91 WeakPolarHBondContact O-CB 3.21Å; L88-K91 PolarHBondContact O-N 3.27Å; L88-I92 HydrophobicContact CD1-CD1 3.94Å; L88-I92 HydrophobicContact CD1-CG1 4.38Å; L88-I92 HydrophobicContact CD1-CG2 4.02Å; L88-I92 HydrophobicContact CG-CD1 3.98Å; L88-I92 PolarHBondContact O-N 3.06Å
89Y98Very high98Very high10 Ų1047.3 Ų47.34%0.03926%0.261CS..G310 helixtrans-64.9-31.1-165.3-53.5-35.9000113.4L38 F64 Y66 Y84 Q85 K91 I92 I94 I99L38-Y89 WeakPolarHBondContact CD1-OH 3.31Å; F64-Y89 HydrophobicContact CB-CE1 4.48Å; F64-Y89 HydrophobicContact CD2-CD1 4.4Å; F64-Y89 AromaticContact CD2-CE1 3.51Å; F64-Y89 HydrophobicContact CD2-CE1 3.51Å; F64-Y89 AromaticContact CE2-CE1 3.95Å; F64-Y89 HydrophobicContact CE2-CE1 3.95Å; F64-Y89 HydrophobicContact CG-CE1 4.14Å; Y66-Y89 WeakPolarHBondContact OH-CE2 3.33Å; Y66-Y89 PolarHBondContact OH-OH 3.14Å; Y84-Y89 PolarHBondContact O-N 2.96Å; Q85-Y89 HydrophobicContact CB-CD2 4.44Å; Y89-K91 PolarHBondContact O-N 3.27Å; Y89-I92 HydrophobicContact CD1-CD1 4.42Å; Y89-I94 HydrophobicContact CD1-CG2 4.31Å; Y89-I99 HydrophobicContact CD1-CD1 4.05Å; Y89-I99 HydrophobicContact CD1-CG1 4.37Å; Y89-I99 HydrophobicContact CD2-CD1 3.6Å; Y89-I99 HydrophobicContact CD2-CG1 4.19Å; Y89-I99 HydrophobicContact CD2-CG2 4.11Å; Y89-I99 HydrophobicContact CE1-CG1 4.38Å; Y89-I99 HydrophobicContact CE2-CD1 4.08Å; Y89-I99 HydrophobicContact CE2-CG1 4.16Å; Y89-I99 HydrophobicContact CE2-CG2 3.58Å; Y89-I99 HydrophobicContact CG-CD1 3.59Å; Y89-I99 HydrophobicContact CG-CG1 4.3Å
90S97.2Very high98Very high75 Ų7548.1 Ų48.152%0.52427%0.265SS..G310 helixtrans-68.4-6.4172.858.20000114.7Q85 E86 L88Q85-S90 VanDerWaalsContact O-CB 3.25Å; Q85-S90 WeakPolarHBondContact O-CB 3.45Å; Q85-S90 PolarHBondContact O-N 3.15Å; Q85-S90 VanDerWaalsContact O-N 3.07Å; Q85-S90 PolarHBondContact O-OG 2.78Å; E86-S90 PolarHBondContact O-OG 3.48Å; L88-S90 VanDerWaalsContact C-N 3.28Å; L88-S90 PolarHBondContact O-N 2.88Å
91K97.4Very high98Very high122 Ų12249.1 Ų49.153%0.5327%0.271SS..G310 helixtrans-121.1-1.8-173.6-55.5179.1-167.1157.20113.7E86 L87 L88 Y89E86-K91 WeakPolarHBondContact O-CE 3.17Å; L87-K91 WeakPolarHBondContact O-CD 3.39Å; L87-K91 WeakPolarHBondContact O-CE 3.18Å; L87-K91 PolarHBondContact O-NZ 3.35Å; L88-K91 WeakPolarHBondContact O-CA 3.27Å; L88-K91 WeakPolarHBondContact O-CB 3.21Å; L88-K91 PolarHBondContact O-N 3.27Å; Y89-K91 PolarHBondContact O-N 3.27Å
92I96.9Very high98Very high17 Ų1747.8 Ų47.89%0.08727%0.265CS..SBendtrans-125.8153.1177.161.3169.4000110W59 L88 Y89 I94W59-I92 HydrophobicContact CD2-CB 4.38Å; W59-I92 HydrophobicContact CD2-CD1 3.82Å; W59-I92 HydrophobicContact CE3-CD1 3.69Å; W59-I92 HydrophobicContact CH2-CD1 3.92Å; W59-I92 HydrophobicContact CZ2-CB 4.37Å; W59-I92 HydrophobicContact CZ2-CD1 4.04Å; W59-I92 HydrophobicContact CZ2-CG2 4Å; W59-I92 HydrophobicContact CZ3-CD1 3.75Å; L88-I92 HydrophobicContact CD1-CD1 3.94Å; L88-I92 HydrophobicContact CD1-CG1 4.38Å; L88-I92 HydrophobicContact CD1-CG2 4.02Å; L88-I92 HydrophobicContact CG-CD1 3.98Å; L88-I92 PolarHBondContact O-N 3.06Å; Y89-I92 HydrophobicContact CD1-CD1 4.42Å; I92-I94 HydrophobicContact CD1-CB 4.02Å; I92-I94 HydrophobicContact CD1-CG2 3.97Å; I92-I94 HydrophobicContact CG1-CB 4.16Å; I92-I94 HydrophobicContact CG1-CG2 3.84Å; I92-I94 PolarHBondContact O-N 3.48Å
93N95.9Very high98Very high151 Ų15148.3 Ų48.381%0.80727%0.27SS*.  trans-8454.3-179.6-66.5-26.9000111.7W59W59-N93 WeakPolarHBondContact CB-O 3.49Å
94I97.8Very high97.9Very high16 Ų1648.7 Ų48.78%0.08227%0.269CS..  trans-86.7132.2176.8-171168.9000110.6W59 F64 Y89 I92 N98 I99W59-I94 HydrophobicContact CB-CB 4.18Å; F64-I94 HydrophobicContact CD2-CD1 3.43Å; F64-I94 VanDerWaalsContact CD2-CD1 3.43Å; F64-I94 HydrophobicContact CE2-CD1 3.78Å; Y89-I94 HydrophobicContact CD1-CG2 4.31Å; I92-I94 HydrophobicContact CD1-CB 4.02Å; I92-I94 HydrophobicContact CD1-CG2 3.97Å; I92-I94 HydrophobicContact CG1-CB 4.16Å; I92-I94 HydrophobicContact CG1-CG2 3.84Å; I92-I94 PolarHBondContact O-N 3.48Å; I94-N98 HydrophobicContact CD1-CB 4.33Å; I94-N98 HydrophobicContact CG1-CB 4.08Å; I94-I99 HydrophobicContact CD1-CG1 3.95Å; I94-I99 HydrophobicContact CG1-CG1 4.41Å; I94-I99 HydrophobicContact CG2-CD1 3.79Å; I94-I99 HydrophobicContact CG2-CG1 4.33Å
95P98.2Very high97.8Very high32 Ų3253 Ų5321%0.20831%0.305CS..  trans-60.1134.3172-24.634.8000111E60 S97 N98E60-P95 HydrophobicContact CB-CG 4.36Å; E60-P95 HydrophobicContact CG-CG 4.01Å; P95-S97 PolarHBondContact O-N 3.13Å; P95-S97 VanDerWaalsContact O-N 3.16Å; P95-N98 HydrophobicContact CB-CB 4.38Å; P95-N98 WeakPolarHBondContact O-CB 3.34Å; P95-N98 PolarHBondContact O-N 3.32Å
96P97.9Very high97.8Very high114 Ų11452.8 Ų52.874%0.7431%0.306SS*.G310 helixtrans-57-32.7177.5-28.335.9000113.6N98 I99P96-N98 PolarHBondContact O-N 3.36Å; P96-N98 VanDerWaalsContact O-N 3.16Å; P96-I99 PolarHBondContact O-N 3.34Å; P96-I99 VanDerWaalsContact O-N 3.12Å
97S98.1Very high97.8Very high89 Ų8949.8 Ų49.862%0.62230%0.298SS*.G310 helixtrans-64.3-14.2174.654.90000114.2P95P95-S97 PolarHBondContact O-N 3.13Å; P95-S97 VanDerWaalsContact O-N 3.16Å
98N98.6Very high97.9Very high12 Ų1248.7 Ų48.76%0.06429%0.292CS..G310 helixtrans-94.7-0.9178.4-67.917.8000112.7E60 V62 H63 F64 I94 P95 P96E60-N98 PolarHBondContact O-ND2 3.44Å; V62-N98 VanDerWaalsContact O-CB 3.27Å; V62-N98 WeakPolarHBondContact O-CB 3.32Å; V62-N98 PolarHBondContact O-ND2 2.93Å; V62-N98 VanDerWaalsContact O-ND2 3.15Å; H63-N98 CarbonylContact C-O 3.54Å; H63-N98 WeakPolarHBondContact CA-O 3.38Å; H63-N98 PolarHBondContact CE1-OD1 2.66Å; F64-N98 PolarHBondContact N-O 2.98Å; I94-N98 HydrophobicContact CD1-CB 4.33Å; I94-N98 HydrophobicContact CG1-CB 4.08Å; P95-N98 HydrophobicContact CB-CB 4.38Å; P95-N98 WeakPolarHBondContact O-CB 3.34Å; P95-N98 PolarHBondContact O-N 3.32Å; P96-N98 PolarHBondContact O-N 3.36Å; P96-N98 VanDerWaalsContact O-N 3.16Å
99I98.6Very high97.9Very high26 Ų2653.8 Ų53.813%0.13332%0.316CS..BIsolated β-bridgetrans-103.8102.9172.6-59.6160.7000107.6Y89 I94 P96Y89-I99 HydrophobicContact CD1-CD1 4.05Å; Y89-I99 HydrophobicContact CD1-CG1 4.37Å; Y89-I99 HydrophobicContact CD2-CD1 3.6Å; Y89-I99 HydrophobicContact CD2-CG1 4.19Å; Y89-I99 HydrophobicContact CD2-CG2 4.11Å; Y89-I99 HydrophobicContact CE1-CG1 4.38Å; Y89-I99 HydrophobicContact CE2-CD1 4.08Å; Y89-I99 HydrophobicContact CE2-CG1 4.16Å; Y89-I99 HydrophobicContact CE2-CG2 3.58Å; Y89-I99 HydrophobicContact CG-CD1 3.59Å; Y89-I99 HydrophobicContact CG-CG1 4.3Å; I94-I99 HydrophobicContact CD1-CG1 3.95Å; I94-I99 HydrophobicContact CG1-CG1 4.41Å; I94-I99 HydrophobicContact CG2-CD1 3.79Å; I94-I99 HydrophobicContact CG2-CG1 4.33Å; P96-I99 PolarHBondContact O-N 3.34Å; P96-I99 VanDerWaalsContact O-N 3.12Å
100H98.6Very high97.9Very high20 Ų2057.5 Ų57.59%0.09334%0.336CS..  trans-95.3121.7-179.1-61.2-90.3000109.8H63 F64 F65 F122H63-H100 AromaticContact CG-NE2 3.94Å; H63-H100 AromaticContact ND1-CD2 3.89Å; H63-H100 AromaticContact ND1-NE2 3.12Å; H63-H100 PolarHBondContact ND1-NE2 2.89Å; H63-H100 VanDerWaalsContact ND1-NE2 3.12Å; F64-H100 WeakPolarHBondContact O-CB 3.22Å; F64-H100 PolarHBondContact O-N 3.24Å; F65-H100 HydrophobicContact CD1-CB 3.32Å; F65-H100 AromaticContact CD1-CD2 3.88Å; F65-H100 AromaticContact CD1-CG 3.71Å; F65-H100 HydrophobicContact CE1-CB 3.48Å; F65-H100 VanDerWaalsContact CE1-CB 3.48Å; F65-H100 AromaticContact CE1-CD2 3.31Å; F65-H100 WeakPolarHBondContact CE1-CD2 2.87Å; F65-H100 AromaticContact CE1-CG 3.29Å; F65-H100 AromaticContact CE1-ND1 3.83Å; F65-H100 AromaticContact CE1-NE2 3.82Å; F65-H100 AromaticContact CE2-CD2 3.76Å; F65-H100 HydrophobicContact CG-CB 4.05Å; F65-H100 HydrophobicContact CZ-CB 4.31Å; F65-H100 AromaticContact CZ-CD2 3.25Å; F65-H100 WeakPolarHBondContact CZ-CD2 3.31Å; F65-H100 AromaticContact CZ-CG 3.76Å; F65-H100 AromaticContact CZ-NE2 3.51Å; H100-F122 AromaticContact CE1-CD2 3.76Å; H100-F122 AromaticContact NE2-CD2 3.8Å; H100-F122 AromaticContact NE2-CE2 3.75Å
101T97.9Very high98Very high26 Ų2653.9 Ų53.916%0.1631%0.311CS..  trans-133.1164.2-177.6-165.30000111.9Y66 L74Y66-T101 WeakPolarHBondContact CE2-OG1 3.47Å; L74-T101 HydrophobicContact CD1-CG2 3.75Å; L74-T101 HydrophobicContact CD2-CG2 4.41Å
102V98.1Very high98Very high2 Ų248.2 Ų48.21%0.01229%0.287CS..  trans-70.9134.8175.8178.10000109.5E69 L71 T104 Y115 V176E69-V102 HydrophobicContact CB-CB 4.39Å; E69-V102 HydrophobicContact CB-CG2 3.94Å; E69-V102 HydrophobicContact CG-CB 4.49Å; L71-V102 HydrophobicContact CD1-CG1 4.41Å; V102-T104 HydrophobicContact CG1-CG2 4.45Å; V102-T104 PolarHBondContact O-N 3.1Å; V102-T104 VanDerWaalsContact O-N 3.1Å; V102-Y115 HydrophobicContact CG2-CD1 3.9Å; V102-Y115 HydrophobicContact CG2-CD2 4.04Å; V102-Y115 HydrophobicContact CG2-CE1 4.23Å; V102-Y115 HydrophobicContact CG2-CE2 4.37Å; V102-Y115 HydrophobicContact CG2-CG 3.8Å; V102-V176 HydrophobicContact CG1-CB 4.08Å; V102-V176 HydrophobicContact CG1-CG1 4.33Å; V102-V176 HydrophobicContact CG1-CG2 3.79Å; V102-V176 HydrophobicContact CG2-CB 3.95Å; V102-V176 HydrophobicContact CG2-CG1 3.83Å
103N98.2Very high98Very high64 Ų6450.9 Ų50.934%0.34230%0.301SS..  trans-74.798.3172.3-176.2-8.4000110.4A105 L106 S111 D114N103-A105 VanDerWaalsContact C-N 3.26Å; N103-A105 PolarHBondContact O-N 2.81Å; N103-A105 PolarHBondContact OD1-N 2.93Å; N103-L106 HydrophobicContact CB-CD1 4.09Å; N103-L106 HydrophobicContact CB-CG 4.36Å; N103-S111 WeakPolarHBondContact O-CB 3.47Å; N103-S111 PolarHBondContact O-OG 2.89Å; N103-D114 VanDerWaalsContact CB-OD2 3.26Å; N103-D114 WeakPolarHBondContact CB-OD2 3.07Å
104T97.2Very high98.1Very high31 Ų3146.4 Ų46.419%0.1928%0.277CS..THydrogen-bonded Turntrans-833.1-17564.40000114.5L71 V72 L74 V102L71-T104 HydrophobicContact CD1-CG2 4.32Å; V72-T104 WeakPolarHBondContact O-CB 3.03Å; V72-T104 VanDerWaalsContact O-CG2 3.23Å; V72-T104 WeakPolarHBondContact O-CG2 3.34Å; V72-T104 PolarHBondContact O-OG1 3.36Å; L74-T104 HydrophobicContact CD2-CG2 3.81Å; L74-T104 HydrophobicContact CG-CG2 4.32Å; V102-T104 HydrophobicContact CG1-CG2 4.45Å; V102-T104 PolarHBondContact O-N 3.1Å; V102-T104 VanDerWaalsContact O-N 3.1Å
105A97Very high98.1Very high92 Ų9245.8 Ų45.876%0.7627%0.274SS*.THydrogen-bonded Turntrans-86-10173.500000113.5N103N103-A105 VanDerWaalsContact C-N 3.26Å; N103-A105 PolarHBondContact O-N 2.81Å; N103-A105 PolarHBondContact OD1-N 2.93Å
106L98.3Very high98Very high70 Ų7045.8 Ų45.837%0.36627%0.271SS..SBendtrans-92.1174179.6-55.9176.6000111.8N103 D110 D114N103-L106 HydrophobicContact CB-CD1 4.09Å; N103-L106 HydrophobicContact CB-CG 4.36Å; L106-D110 HydrophobicContact CB-CB 3.83Å; L106-D110 HydrophobicContact CD1-CB 4.2Å; L106-D114 HydrophobicContact CD1-CB 3.94Å
107S98.4Very high97.9Very high51 Ų5146.7 Ų46.736%0.35726%0.263SS..  trans-64.5161.7167.176.60000110.5E109 D110 S111S107-E109 VanDerWaalsContact C-N 3.32Å; S107-E109 PolarHBondContact O-N 3.24Å; S107-D110 PolarHBondContact O-N 3.38Å; S107-D110 VanDerWaalsContact OG-CB 3.3Å; S107-D110 WeakPolarHBondContact OG-CB 3.35Å; S107-D110 PolarHBondContact OG-N 2.71Å; S107-D110 PolarHBondContact OG-OD2 2.89Å; S107-S111 WeakPolarHBondContact O-CB 3.39Å; S107-S111 PolarHBondContact O-N 3.05Å; S107-S111 PolarHBondContact O-OG 3.21Å
108L98.6Very high97.8Very high3 Ų345.3 Ų45.32%0.01625%0.247CC..Hα-helixtrans-56-47-178.7169.263.7000112.5L71 A112 P164 I165 Q174 R175 V176L71-L108 VanDerWaalsContact CD2-CA 3.48Å; L71-L108 HydrophobicContact CD2-CB 3.69Å; L71-L108 HydrophobicContact CD2-CD1 4.03Å; L71-L108 HydrophobicContact CD2-CG 4.46Å; L108-A112 PolarHBondContact O-N 3.37Å; L108-A112 VanDerWaalsContact O-N 3.12Å; L108-P164 HydrophobicContact CD1-CB 3.73Å; L108-P164 HydrophobicContact CD2-CB 4.02Å; L108-P164 HydrophobicContact CG-CB 3.54Å; L108-I165 WeakPolarHBondContact CD2-O 3.32Å; L108-Q174 HydrophobicContact CD1-CB 4.44Å; L108-Q174 HydrophobicContact CD2-CG 4.22Å; L108-R175 VanDerWaalsContact CD1-O 3.3Å; L108-R175 WeakPolarHBondContact CD1-O 3.15Å; L108-V176 HydrophobicContact CD1-CG2 4.23Å
109E98.3Very high97.7Very high106 Ų10644.7 Ų44.750%0.49524%0.244SC..Hα-helixtrans-65.1-46.2179.2-67.670-156.800110.7S107 S111 A112 D113S107-E109 VanDerWaalsContact C-N 3.32Å; S107-E109 PolarHBondContact O-N 3.24Å; E109-S111 VanDerWaalsContact C-N 3.35Å; E109-S111 PolarHBondContact O-N 3.24Å; E109-A112 PolarHBondContact O-N 3.48Å; E109-D113 PolarHBondContact O-N 2.85Å
110D98.5Very high97.6Very high88 Ų8845.2 Ų45.247%0.47125%0.247SC..Hα-helixtrans-66-36.1179.2-67.2-40.6000112.2L106 S107 D113 D114L106-D110 HydrophobicContact CB-CB 3.83Å; L106-D110 HydrophobicContact CD1-CB 4.2Å; S107-D110 PolarHBondContact O-N 3.38Å; S107-D110 VanDerWaalsContact OG-CB 3.3Å; S107-D110 WeakPolarHBondContact OG-CB 3.35Å; S107-D110 PolarHBondContact OG-N 2.71Å; S107-D110 PolarHBondContact OG-OD2 2.89Å; D110-D113 PolarHBondContact O-N 2.93Å; D110-D114 VanDerWaalsContact O-CB 3.22Å; D110-D114 WeakPolarHBondContact O-CB 3.23Å; D110-D114 PolarHBondContact O-N 3.47Å
111S98.7Very high97.4Very high0 Ų049 Ų490%028%0.276CS..Hα-helixtrans-64.2-40.4174.5-67.70000112.1L71 N103 S107 E109 Y115L71-S111 VanDerWaalsContact CD1-OG 3.31Å; L71-S111 WeakPolarHBondContact CD1-OG 3.49Å; N103-S111 WeakPolarHBondContact O-CB 3.47Å; N103-S111 PolarHBondContact O-OG 2.89Å; S107-S111 WeakPolarHBondContact O-CB 3.39Å; S107-S111 PolarHBondContact O-N 3.05Å; S107-S111 PolarHBondContact O-OG 3.21Å; E109-S111 VanDerWaalsContact C-N 3.35Å; E109-S111 PolarHBondContact O-N 3.24Å; S111-Y115 WeakPolarHBondContact O-CB 3.46Å; S111-Y115 PolarHBondContact O-N 2.97Å
112A98Very high97.4Very high2 Ų251 Ų512%0.01728%0.282CS..Hα-helixtrans-67.5-42.617600000111.4L108 E109 Y115 Q116 V162 P164 V176L108-A112 PolarHBondContact O-N 3.37Å; L108-A112 VanDerWaalsContact O-N 3.12Å; E109-A112 PolarHBondContact O-N 3.48Å; A112-Y115 PolarHBondContact O-N 3.12Å; A112-Q116 WeakPolarHBondContact O-CB 3.3Å; A112-Q116 PolarHBondContact O-N 3.29Å; A112-V162 HydrophobicContact CB-CG1 4.16Å; A112-P164 HydrophobicContact CB-CB 3.92Å; A112-P164 HydrophobicContact CB-CG 4.1Å; A112-V176 HydrophobicContact CB-CG1 4.26Å; A112-V176 HydrophobicContact CB-CG2 4.26Å
113D97Very high97.2Very high73 Ų7353 Ų5339%0.3929%0.291SS..Hα-helixtrans-65.5-41.1176.7-84.7-1.2000112.6E109 D110 Q116 K117E109-D113 PolarHBondContact O-N 2.85Å; D110-D113 PolarHBondContact O-N 2.93Å; D113-Q116 PolarHBondContact O-N 2.75Å; D113-K117 WeakPolarHBondContact O-CD 3.21Å; D113-K117 VanDerWaalsContact O-CG 3.25Å; D113-K117 WeakPolarHBondContact O-CG 3.25Å; D113-K117 PolarHBondContact O-N 3.18Å
114D98.1Very high97Very high57 Ų5753.1 Ų53.131%0.30531%0.307SS..Hα-helixtrans-62.1-48.2175.5-17664000111N103 L106 D110 Q116 K117 Q118N103-D114 VanDerWaalsContact CB-OD2 3.26Å; N103-D114 WeakPolarHBondContact CB-OD2 3.07Å; L106-D114 HydrophobicContact CD1-CB 3.94Å; D110-D114 VanDerWaalsContact O-CB 3.22Å; D110-D114 WeakPolarHBondContact O-CB 3.23Å; D110-D114 PolarHBondContact O-N 3.47Å; D114-Q116 VanDerWaalsContact C-N 3.35Å; D114-Q116 PolarHBondContact O-N 3.06Å; D114-K117 PolarHBondContact O-N 2.78Å; D114-Q118 PolarHBondContact O-N 3.4Å
115Y98.1Very high96.2Very high3 Ų353.2 Ų53.21%0.01231%0.308CS..Hα-helixtrans-65.9-37.9178.4-165.5-124.3000112Y66 V102 S111 A112 Q118 L119 V162 V176Y66-Y115 PolarHBondContact N-OH 3.3Å; Y66-Y115 PolarHBondContact O-OH 3.45Å; V102-Y115 HydrophobicContact CG2-CD1 3.9Å; V102-Y115 HydrophobicContact CG2-CD2 4.04Å; V102-Y115 HydrophobicContact CG2-CE1 4.23Å; V102-Y115 HydrophobicContact CG2-CE2 4.37Å; V102-Y115 HydrophobicContact CG2-CG 3.8Å; S111-Y115 WeakPolarHBondContact O-CB 3.46Å; S111-Y115 PolarHBondContact O-N 2.97Å; A112-Y115 PolarHBondContact O-N 3.12Å; Y115-Q118 VanDerWaalsContact CD2-OE1 3.25Å; Y115-Q118 VanDerWaalsContact CE2-OE1 3.26Å; Y115-Q118 PolarHBondContact O-N 3.19Å; Y115-L119 HydrophobicContact CD1-CD1 4.32Å; Y115-L119 HydrophobicContact CE1-CD1 4.1Å; Y115-L119 WeakPolarHBondContact O-CG 2.9Å; Y115-L119 PolarHBondContact O-N 3.28Å; Y115-V162 HydrophobicContact CD1-CG1 4Å; Y115-V162 HydrophobicContact CD1-CG2 3.81Å; Y115-V162 HydrophobicContact CE1-CG2 4.49Å; Y115-V176 HydrophobicContact CD1-CG1 4.14Å
116Q96.4Very high94.7Very high32 Ų3252.7 Ų52.715%0.1530%0.304CS..Hα-helixtrans-58.7-48.3171.2179.5161.5-92.200111.6A112 D113 D114 Q118 L119 L120 V161 V162A112-Q116 WeakPolarHBondContact O-CB 3.3Å; A112-Q116 PolarHBondContact O-N 3.29Å; D113-Q116 PolarHBondContact O-N 2.75Å; D114-Q116 VanDerWaalsContact C-N 3.35Å; D114-Q116 PolarHBondContact O-N 3.06Å; Q116-Q118 VanDerWaalsContact C-N 3.31Å; Q116-Q118 PolarHBondContact O-N 3.11Å; Q116-L119 PolarHBondContact O-N 2.97Å; Q116-L120 HydrophobicContact CG-CD1 3.87Å; Q116-L120 HydrophobicContact CG-CG 4.19Å; Q116-L120 VanDerWaalsContact O-CG 3.3Å; Q116-L120 WeakPolarHBondContact O-CG 3.21Å; Q116-L120 PolarHBondContact O-N 2.86Å; Q116-V161 HydrophobicContact CG-CB 4.2Å; Q116-V162 HydrophobicContact CB-CB 4.05Å; Q116-V162 HydrophobicContact CB-CG2 4.04Å
117K95.5Very high92.9Very high133 Ų13357.7 Ų57.758%0.57833%0.331SS*.Hα-helixtrans-60.2-42178.2-72.7163.9-171.5162.30111.6D113 D114 L120 S121D113-K117 WeakPolarHBondContact O-CD 3.21Å; D113-K117 VanDerWaalsContact O-CG 3.25Å; D113-K117 WeakPolarHBondContact O-CG 3.25Å; D113-K117 PolarHBondContact O-N 3.18Å; D114-K117 PolarHBondContact O-N 2.78Å; K117-L120 PolarHBondContact O-N 2.89Å; K117-S121 VanDerWaalsContact O-CB 3.22Å; K117-S121 WeakPolarHBondContact O-CB 3.47Å; K117-S121 PolarHBondContact O-N 2.84Å
118Q96.5Very high92Very high60 Ų6056.9 Ų56.928%0.2833%0.33SS..Hα-helixtrans-57.8-50175.4-177.4-178.870.600111.3D114 Y115 Q116 S121 F122D114-Q118 PolarHBondContact O-N 3.4Å; Y115-Q118 VanDerWaalsContact CD2-OE1 3.25Å; Y115-Q118 VanDerWaalsContact CE2-OE1 3.26Å; Y115-Q118 PolarHBondContact O-N 3.19Å; Q116-Q118 VanDerWaalsContact C-N 3.31Å; Q116-Q118 PolarHBondContact O-N 3.11Å; Q118-S121 PolarHBondContact O-N 3.01Å; Q118-F122 WeakPolarHBondContact O-CB 3.36Å; Q118-F122 PolarHBondContact O-N 2.96Å
119L96.8Very high91.4Very high0 Ų059.8 Ų59.80%034%0.341CS..Hα-helixtrans-61.6-51.6178-66.8-178.9000111.7F65 Y115 Q116 S121 F122 F123 F132 V161 V162 L178F65-L119 HydrophobicContact CD1-CD2 3.27Å; F65-L119 HydrophobicContact CE1-CD2 3.54Å; F65-L119 HydrophobicContact CG-CD2 4.16Å; Y115-L119 HydrophobicContact CD1-CD1 4.32Å; Y115-L119 HydrophobicContact CE1-CD1 4.1Å; Y115-L119 WeakPolarHBondContact O-CG 2.9Å; Y115-L119 PolarHBondContact O-N 3.28Å; Q116-L119 PolarHBondContact O-N 2.97Å; L119-S121 VanDerWaalsContact C-N 3.28Å; L119-S121 PolarHBondContact O-N 2.86Å; L119-F122 PolarHBondContact O-N 3.27Å; L119-F123 HydrophobicContact CD2-CE2 4.3Å; L119-F123 VanDerWaalsContact O-CD2 3.29Å; L119-F123 WeakPolarHBondContact O-CD2 3.26Å; L119-F123 PolarHBondContact O-N 2.8Å; L119-F132 HydrophobicContact CD1-CZ 4.43Å; L119-F132 HydrophobicContact CD2-CE1 4.48Å; L119-F132 HydrophobicContact CD2-CZ 3.85Å; L119-V161 HydrophobicContact CB-CG1 4.39Å; L119-V161 HydrophobicContact CD1-CG1 3.73Å; L119-V162 HydrophobicContact CD1-CG2 3.66Å; L119-L178 HydrophobicContact CD1-CD2 3.65Å
120L95.3Very high91.1Very high36 Ų3654.8 Ų54.819%0.18832%0.318CS..Hα-helixtrans-60.9-38.6-178.3-66.4-178.7000112.3Q116 K117 G124 T125 V161Q116-L120 HydrophobicContact CG-CD1 3.87Å; Q116-L120 HydrophobicContact CG-CG 4.19Å; Q116-L120 VanDerWaalsContact O-CG 3.3Å; Q116-L120 WeakPolarHBondContact O-CG 3.21Å; Q116-L120 PolarHBondContact O-N 2.86Å; K117-L120 PolarHBondContact O-N 2.89Å; L120-G124 PolarHBondContact O-N 3.39Å; L120-T125 WeakPolarHBondContact CD2-O 3.48Å; L120-T125 PolarHBondContact O-N 3.15Å; L120-T125 VanDerWaalsContact O-N 3.08Å; L120-V161 HydrophobicContact CD2-CG2 3.8Å
121S95.2Very high91Very high100 Ų10057.1 Ų57.170%0.69932%0.32SS*.Hα-helixtrans-67.2-44.2176.2-173.60000111.9K117 Q118 L119 G124K117-S121 VanDerWaalsContact O-CB 3.22Å; K117-S121 WeakPolarHBondContact O-CB 3.47Å; K117-S121 PolarHBondContact O-N 2.84Å; Q118-S121 PolarHBondContact O-N 3.01Å; L119-S121 VanDerWaalsContact C-N 3.28Å; L119-S121 PolarHBondContact O-N 2.86Å; S121-G124 PolarHBondContact O-N 3.06Å
122F96.4Very high91Very high68 Ų6857.2 Ų57.230%0.29832%0.32SS..Hα-helixtrans-65.3-46.3-178.9-177.8-87.6000111.7I33 T35 H63 F65 H100 Q118 L119 G124I33-F122 HydrophobicContact CG2-CZ 4.13Å; T35-F122 HydrophobicContact CG2-CD1 4.43Å; T35-F122 HydrophobicContact CG2-CE1 3.51Å; T35-F122 HydrophobicContact CG2-CZ 4.21Å; H63-F122 HydrophobicContact CB-CZ 4.09Å; H63-F122 AromaticContact CD2-CZ 3.82Å; H63-F122 AromaticContact CE1-CE2 3.65Å; H63-F122 AromaticContact CG-CE2 3.87Å; H63-F122 AromaticContact CG-CZ 3.63Å; H63-F122 AromaticContact ND1-CE2 3.53Å; H63-F122 AromaticContact ND1-CZ 3.81Å; F65-F122 HydrophobicContact CE1-CG 4.46Å; F65-F122 HydrophobicContact CE2-CD1 4.42Å; F65-F122 HydrophobicContact CE2-CE1 4.26Å; F65-F122 AromaticContact CZ-CD1 3.67Å; F65-F122 HydrophobicContact CZ-CD1 3.67Å; F65-F122 HydrophobicContact CZ-CD2 4.25Å; F65-F122 AromaticContact CZ-CE1 3.88Å; F65-F122 HydrophobicContact CZ-CE1 3.88Å; F65-F122 HydrophobicContact CZ-CE2 4.41Å; F65-F122 AromaticContact CZ-CG 3.87Å; F65-F122 HydrophobicContact CZ-CG 3.87Å; F65-F122 HydrophobicContact CZ-CZ 4.24Å; H100-F122 AromaticContact CE1-CD2 3.76Å; H100-F122 AromaticContact NE2-CD2 3.8Å; H100-F122 AromaticContact NE2-CE2 3.75Å; Q118-F122 WeakPolarHBondContact O-CB 3.36Å; Q118-F122 PolarHBondContact O-N 2.96Å; L119-F122 PolarHBondContact O-N 3.27Å; F122-G124 VanDerWaalsContact C-N 3.28Å; F122-G124 PolarHBondContact O-N 2.92Å
123F95.6Very high91Very high44 Ų4458.7 Ų58.719%0.19333%0.328CS..Hα-helixtrans-79.4-9.6-178.5-75.1-87.6000113.3T35 F65 L119 T125 P130 R131 F132T35-F123 HydrophobicContact CG2-CE1 3.87Å; T35-F123 HydrophobicContact CG2-CZ 3.74Å; F65-F123 HydrophobicContact CE2-CE2 4.45Å; F65-F123 HydrophobicContact CZ-CE2 4.19Å; L119-F123 HydrophobicContact CD2-CE2 4.3Å; L119-F123 VanDerWaalsContact O-CD2 3.29Å; L119-F123 WeakPolarHBondContact O-CD2 3.26Å; L119-F123 PolarHBondContact O-N 2.8Å; F123-T125 VanDerWaalsContact C-N 3.29Å; F123-T125 HydrophobicContact CB-CG2 4.04Å; F123-T125 PolarHBondContact O-N 2.96Å; F123-P130 HydrophobicContact CB-CB 3.89Å; F123-P130 HydrophobicContact CD1-CB 3.93Å; F123-P130 HydrophobicContact CD2-CB 3.32Å; F123-P130 HydrophobicContact CE1-CB 4.28Å; F123-P130 HydrophobicContact CE2-CB 3.74Å; F123-P130 HydrophobicContact CG-CB 3.43Å; F123-P130 VanDerWaalsContact CG-CB 3.43Å; F123-P130 HydrophobicContact CZ-CB 4.2Å; F123-R131 WeakPolarHBondContact CE1-O 3.42Å; F123-F132 HydrophobicContact CE2-CD1 4.28Å; F123-F132 AromaticContact CE2-CE1 3.8Å; F123-F132 HydrophobicContact CE2-CE1 3.8Å; F123-F132 HydrophobicContact CE2-CE2 4.31Å; F123-F132 AromaticContact CE2-CZ 3.82Å; F123-F132 HydrophobicContact CE2-CZ 3.82Å; F123-F132 AromaticContact CZ-CD1 3.66Å; F123-F132 HydrophobicContact CZ-CD1 3.66Å; F123-F132 HydrophobicContact CZ-CD2 4.3Å; F123-F132 AromaticContact CZ-CE1 3.64Å; F123-F132 HydrophobicContact CZ-CE1 3.64Å; F123-F132 HydrophobicContact CZ-CE2 4.3Å; F123-F132 AromaticContact CZ-CG 4Å; F123-F132 HydrophobicContact CZ-CG 4Å; F123-F132 AromaticContact CZ-CZ 3.99Å; F123-F132 HydrophobicContact CZ-CZ 3.99Å
124G93Very high91Very high66 Ų6655.2 Ų55.268%0.6831%0.309SS*.THydrogen-bonded Turntrans66.729.6-177.800000113.2L120 S121 F122L120-G124 PolarHBondContact O-N 3.39Å; S121-G124 PolarHBondContact O-N 3.06Å; F122-G124 VanDerWaalsContact C-N 3.28Å; F122-G124 PolarHBondContact O-N 2.92Å
125T80.4Confident91.1Very high33 Ų3352.5 Ų52.520%0.20230%0.295CS..  trans-11353.9-170.959.20000112.4L120 F123 N127 G128L120-T125 WeakPolarHBondContact CD2-O 3.48Å; L120-T125 PolarHBondContact O-N 3.15Å; L120-T125 VanDerWaalsContact O-N 3.08Å; F123-T125 VanDerWaalsContact C-N 3.29Å; F123-T125 HydrophobicContact CB-CG2 4.04Å; F123-T125 PolarHBondContact O-N 2.96Å; T125-N127 PolarHBondContact O-N 3.1Å; T125-G128 WeakPolarHBondContact CB-O 3.24Å; T125-G128 PolarHBondContact O-N 3.08Å; T125-G128 PolarHBondContact OG1-O 2.94Å
126A65.1Low91.1Very high82 Ų8252.4 Ų52.468%0.67830%0.295SS*.THydrogen-bonded Turntrans-50.4-28.4-173.500000115.4
127N60.8Low91.2Very high175 Ų17550.9 Ų50.994%0.93629%0.287SS*.THydrogen-bonded Turntrans-125.320.4176-60.1-37.7000113.1T125T125-N127 PolarHBondContact O-N 3.1Å
128G79.6Confident91.3Very high33 Ų3345.6 Ų45.634%0.3427%0.271SS..SBendtrans-136172.2-175.200000112.1T125T125-G128 WeakPolarHBondContact CB-O 3.24Å; T125-G128 PolarHBondContact O-N 3.08Å; T125-G128 PolarHBondContact OG1-O 2.94Å
129Y85.8Confident91.4Very high65 Ų6543.4 Ų43.426%0.25526%0.261SS..  trans-84.6134.9176.9-72.8-69.9000111.2E158 D159 V161 P181 V182 K185Y129-E158 PolarHBondContact OH-O 2.95Å; Y129-D159 VanDerWaalsContact OH-CA 3.28Å; Y129-D159 WeakPolarHBondContact OH-CA 3.03Å; Y129-V161 HydrophobicContact CD1-CG2 4.07Å; Y129-V161 HydrophobicContact CE1-CG2 4.29Å; Y129-P181 HydrophobicContact CD1-CB 4.46Å; Y129-P181 HydrophobicContact CE1-CB 3.82Å; Y129-P181 HydrophobicContact CE2-CB 4.37Å; Y129-V182 HydrophobicContact CD1-CG2 3.58Å; Y129-V182 HydrophobicContact CE1-CG2 4.02Å; Y129-K185 HydrophobicContact CD2-CG 4.42Å; Y129-K185 HydrophobicContact CG-CG 4.12Å
130P93.4Very high91.4Very high0 Ų043.6 Ų43.60%026%0.263CS..  trans-60.4140.1168.326.7-33.2000109.7F123 F132 V161 V182F123-P130 HydrophobicContact CB-CB 3.89Å; F123-P130 HydrophobicContact CD1-CB 3.93Å; F123-P130 HydrophobicContact CD2-CB 3.32Å; F123-P130 HydrophobicContact CE1-CB 4.28Å; F123-P130 HydrophobicContact CE2-CB 3.74Å; F123-P130 HydrophobicContact CG-CB 3.43Å; F123-P130 VanDerWaalsContact CG-CB 3.43Å; F123-P130 HydrophobicContact CZ-CB 4.2Å; P130-F132 HydrophobicContact CB-CE2 4.21Å; P130-F132 HydrophobicContact CG-CE2 4.14Å; P130-V161 HydrophobicContact CG-CG1 3.63Å; P130-V161 HydrophobicContact CG-CG2 4.42Å; P130-V182 HydrophobicContact CG-CG1 4Å; P130-V182 HydrophobicContact CG-CG2 4.47Å
131R95.6Very high91.5Very high138 Ų13844.9 Ų44.952%0.52127%0.274SS..  trans-113.195.3175.7176.7161.1-169.3-104.97.7109.4F123 K185 Y224F123-R131 WeakPolarHBondContact CE1-O 3.42Å; R131-K185 VanDerWaalsContact CG-O 3.3Å; R131-K185 WeakPolarHBondContact CG-O 3.35Å; R131-Y224 PolarHBondContact NH2-O 3.29Å
132F97.7Very high91.6Very high1 Ų142.3 Ų42.30%0.00425%0.252CS..  trans-65.1144.4173-67.6-90.9000111.3T35 F65 L119 F123 P130 L135 L178 V182 A186 A187T35-F132 WeakPolarHBondContact OG1-CA 3.45Å; F65-F132 HydrophobicContact CB-CE1 3.8Å; F65-F132 HydrophobicContact CB-CZ 4.4Å; F65-F132 HydrophobicContact CD1-CE1 4.34Å; F65-F132 HydrophobicContact CD2-CD1 4.3Å; F65-F132 AromaticContact CD2-CE1 3.65Å; F65-F132 HydrophobicContact CD2-CE1 3.65Å; F65-F132 HydrophobicContact CE2-CE1 4.29Å; F65-F132 AromaticContact CG-CE1 3.68Å; F65-F132 HydrophobicContact CG-CE1 3.68Å; F65-F132 HydrophobicContact CG-CZ 4.39Å; L119-F132 HydrophobicContact CD1-CZ 4.43Å; L119-F132 HydrophobicContact CD2-CE1 4.48Å; L119-F132 HydrophobicContact CD2-CZ 3.85Å; F123-F132 HydrophobicContact CE2-CD1 4.28Å; F123-F132 AromaticContact CE2-CE1 3.8Å; F123-F132 HydrophobicContact CE2-CE1 3.8Å; F123-F132 HydrophobicContact CE2-CE2 4.31Å; F123-F132 AromaticContact CE2-CZ 3.82Å; F123-F132 HydrophobicContact CE2-CZ 3.82Å; F123-F132 AromaticContact CZ-CD1 3.66Å; F123-F132 HydrophobicContact CZ-CD1 3.66Å; F123-F132 HydrophobicContact CZ-CD2 4.3Å; F123-F132 AromaticContact CZ-CE1 3.64Å; F123-F132 HydrophobicContact CZ-CE1 3.64Å; F123-F132 HydrophobicContact CZ-CE2 4.3Å; F123-F132 AromaticContact CZ-CG 4Å; F123-F132 HydrophobicContact CZ-CG 4Å; F123-F132 AromaticContact CZ-CZ 3.99Å; F123-F132 HydrophobicContact CZ-CZ 3.99Å; P130-F132 HydrophobicContact CB-CE2 4.21Å; P130-F132 HydrophobicContact CG-CE2 4.14Å; F132-L135 HydrophobicContact CB-CD2 3.74Å; F132-L135 HydrophobicContact CB-CG 4.02Å; F132-L135 HydrophobicContact CD1-CD2 3.97Å; F132-L135 HydrophobicContact CD2-CD2 3.82Å; F132-L135 HydrophobicContact CD2-CG 4.48Å; F132-L135 HydrophobicContact CE2-CD2 4.42Å; F132-L135 HydrophobicContact CG-CD2 3.56Å; F132-L135 HydrophobicContact CG-CG 4.31Å; F132-L178 HydrophobicContact CE2-CD1 4.11Å; F132-L178 HydrophobicContact CZ-CD1 4.39Å; F132-V182 HydrophobicContact CD2-CG1 4.35Å; F132-V182 HydrophobicContact CE2-CG1 3.97Å; F132-A186 HydrophobicContact CB-CB 4.28Å; F132-A186 CarbonylContact O-C 3.59Å; F132-A186 WeakPolarHBondContact O-CA 3.4Å; F132-A187 PolarHBondContact O-N 3.34Å
133D98Very high91.6Very high33 Ų3339 Ų3918%0.17624%0.238CC..SBendtrans-67-41.7170.6-65.5-88.4000110.5R32 V34 T35 K188R32-D133 IonicContact CZ-OD1 2.77Å; R32-D133 IonicContact NH1-OD1 3.54Å; R32-D133 PolarHBondContact NH1-OD1 2.99Å; R32-D133 IonicContact NH1-OD2 3.3Å; R32-D133 IonicContact NH2-OD1 3.34Å; R32-D133 PolarHBondContact NH2-OD1 2.91Å; V34-D133 WeakPolarHBondContact CA-OD2 3.3Å; V34-D133 HydrophobicContact CG2-CB 3.76Å; T35-D133 PolarHBondContact N-OD2 3.08Å; T35-D133 WeakPolarHBondContact O-CB 3.38Å; T35-D133 PolarHBondContact O-N 3.2Å; T35-D133 PolarHBondContact OG1-N 3.36Å; T35-D133 PolarHBondContact OG1-OD2 3.13Å; D133-K188 WeakPolarHBondContact O-CB 3.44Å; D133-K188 PolarHBondContact O-N 2.96Å; D133-K188 VanDerWaalsContact O-N 3.17Å
134L98.7Very high91.8Very high0 Ų038.2 Ų38.20%023%0.234CC..EExtended strand (participates in β ladder)trans-144.4131.5-178.4177.663.1000111.3I20 I23 T35 I36 G37 L136 K188 V190I20-L134 HydrophobicContact CG1-CD2 3.7Å; I23-L134 HydrophobicContact CD1-CB 4.25Å; I23-L134 HydrophobicContact CD1-CD1 4.47Å; I23-L134 HydrophobicContact CD1-CD2 4.07Å; T35-L134 PolarHBondContact O-N 3.22Å; T35-L134 VanDerWaalsContact O-N 3.16Å; I36-L134 CarbonylContact C-O 3.54Å; I36-L134 VanDerWaalsContact CA-O 3.32Å; I36-L134 WeakPolarHBondContact CA-O 3.31Å; I36-L134 HydrophobicContact CG1-CB 4.33Å; I36-L134 HydrophobicContact CG2-CB 4.49Å; I36-L134 HydrophobicContact CG2-CD2 4.21Å; I36-L134 HydrophobicContact CG2-CG 4.39Å; G37-L134 PolarHBondContact N-O 3.21Å; L134-L136 HydrophobicContact CD1-CD2 4.26Å; L134-L136 HydrophobicContact CD2-CD1 4.21Å; L134-L136 HydrophobicContact CD2-CD2 4.07Å; L134-L136 HydrophobicContact CD2-CG 4.02Å; L134-L136 HydrophobicContact CG-CD2 4.28Å; L134-L136 HydrophobicContact CG-CG 4.08Å; L134-K188 CarbonylContact C-O 3.53Å; L134-K188 WeakPolarHBondContact CA-O 3.25Å; L134-K188 HydrophobicContact CD1-CB 4.1Å; L134-K188 HydrophobicContact CD1-CD 4.35Å; L134-K188 HydrophobicContact CD1-CG 4.15Å; L134-V190 HydrophobicContact CD1-CB 4.43Å; L134-V190 HydrophobicContact CD1-CG2 3.73Å
135L98.8Very high92Very high0 Ų035.1 Ų35.10%020%0.202CC..EExtended strand (participates in β ladder)trans-113.2125.3162.2-61.5179.7000109.7F132 L137 L178 I183 A186 K188 V189 V190F132-L135 HydrophobicContact CB-CD2 3.74Å; F132-L135 HydrophobicContact CB-CG 4.02Å; F132-L135 HydrophobicContact CD1-CD2 3.97Å; F132-L135 HydrophobicContact CD2-CD2 3.82Å; F132-L135 HydrophobicContact CD2-CG 4.48Å; F132-L135 HydrophobicContact CE2-CD2 4.42Å; F132-L135 HydrophobicContact CG-CD2 3.56Å; F132-L135 HydrophobicContact CG-CG 4.31Å; L135-L137 HydrophobicContact CB-CD2 4.34Å; L135-L137 HydrophobicContact CB-CG 4.44Å; L135-L178 HydrophobicContact CD2-CD1 4.26Å; L135-I183 HydrophobicContact CD1-CB 4.15Å; L135-I183 HydrophobicContact CD1-CG1 4.22Å; L135-I183 HydrophobicContact CD1-CG2 3.94Å; L135-A186 HydrophobicContact CD1-CB 3.64Å; L135-A186 HydrophobicContact CG-CB 3.73Å; L135-K188 PolarHBondContact N-O 3.06Å; L135-V189 HydrophobicContact CB-CG2 4.3Å; L135-V189 HydrophobicContact CD1-CG2 4.49Å; L135-V189 WeakPolarHBondContact O-CA 3.4Å; L135-V190 PolarHBondContact O-N 2.78Å
136L98.8Very high92.9Very high1 Ų133.9 Ų33.91%0.00520%0.195CC..EExtended strand (participates in β ladder)trans-100.4114.3173.8-65.1167.4000108.2I20 I36 G37 L38 S39 M43 L47 L134 V190 M192I20-L136 HydrophobicContact CD1-CD1 3.53Å; I20-L136 HydrophobicContact CD1-CD2 4.3Å; I20-L136 HydrophobicContact CG1-CD1 4.07Å; I20-L136 HydrophobicContact CG1-CD2 4.44Å; I36-L136 HydrophobicContact CG2-CD1 4.08Å; G37-L136 PolarHBondContact O-N 2.65Å; L38-L136 HydrophobicContact CD2-CD1 3.81Å; S39-L136 WeakPolarHBondContact CB-O 3.44Å; S39-L136 PolarHBondContact N-O 3.26Å; S39-L136 PolarHBondContact OG-O 3.34Å; M43-L136 HydrophobicContact CE-CB 4.21Å; M43-L136 HydrophobicContact SD-CB 3.59Å; M43-L136 VanDerWaalsContact SD-CB 3.59Å; L47-L136 HydrophobicContact CD1-CD1 3.73Å; L134-L136 HydrophobicContact CD1-CD2 4.26Å; L134-L136 HydrophobicContact CD2-CD1 4.21Å; L134-L136 HydrophobicContact CD2-CD2 4.07Å; L134-L136 HydrophobicContact CD2-CG 4.02Å; L134-L136 HydrophobicContact CG-CD2 4.28Å; L134-L136 HydrophobicContact CG-CG 4.08Å; L136-V190 HydrophobicContact CD2-CB 3.99Å; L136-V190 HydrophobicContact CD2-CG1 4.37Å; L136-M192 HydrophobicContact CD2-SD 4.31Å
137L98.7Very high94.5Very high0 Ų030 Ų300%016%0.163CC..EExtended strand (participates in β ladder)trans-116.9142.7-172.4-58.9-174.4000111.9M43 C67 L135 I183 V189 V190 F191 M192 I220M43-L137 VanDerWaalsContact CE-C 3.44Å; M43-L137 WeakPolarHBondContact CE-O 3.26Å; C67-L137 HydrophobicContact CB-CD2 3.98Å; L135-L137 HydrophobicContact CB-CD2 4.34Å; L135-L137 HydrophobicContact CB-CG 4.44Å; L137-I183 HydrophobicContact CD1-CG2 3.75Å; L137-V189 HydrophobicContact CD1-CG1 3.47Å; L137-V189 VanDerWaalsContact CD1-CG1 3.47Å; L137-V189 HydrophobicContact CG-CG1 3.98Å; L137-V190 PolarHBondContact N-O 3.38Å; L137-F191 HydrophobicContact CB-CD1 3.7Å; L137-F191 HydrophobicContact CB-CE1 3.62Å; L137-F191 HydrophobicContact CB-CG 4.27Å; L137-F191 HydrophobicContact CB-CZ 4.14Å; L137-F191 HydrophobicContact CD1-CE1 4.09Å; L137-F191 HydrophobicContact CD1-CE2 4.11Å; L137-F191 HydrophobicContact CD1-CZ 3.75Å; L137-F191 CarbonylContact O-C 3.3Å; L137-F191 WeakPolarHBondContact O-CA 3.19Å; L137-M192 PolarHBondContact O-N 3Å; L137-I220 HydrophobicContact CD1-CG2 4.35Å
138G97.8Very high96.3Very high23 Ų2321.7 Ų21.724%0.23712%0.118CC..  trans-94.3170.1166.600000111.8T145 F191G138-T145 WeakPolarHBondContact O-CB 3.29Å; G138-T145 PolarHBondContact O-OG1 2.87Å; G138-T145 VanDerWaalsContact O-OG1 3.13Å; G138-F191 WeakPolarHBondContact O-CE1 3.1Å
139M98.1Very high97.1Very high13 Ų1320.3 Ų20.36%0.06410%0.103CC..  trans-129.8134.9168.1-179.617476.100110.2H144 V193 K198 A201 L202 V205 C217 W229M139-H144 CarbonylContact C-O 3.55Å; M139-H144 WeakPolarHBondContact CA-O 3.31Å; M139-V193 HydrophobicContact CB-CG1 4.48Å; M139-V193 HydrophobicContact CB-CG2 3.91Å; M139-V193 HydrophobicContact CE-CG1 3.65Å; M139-V193 HydrophobicContact CE-CG2 4.24Å; M139-K198 HydrophobicContact CE-CB 4.04Å; M139-K198 VanDerWaalsContact O-CD 3.28Å; M139-K198 WeakPolarHBondContact O-CD 3.46Å; M139-K198 WeakPolarHBondContact O-CE 3.26Å; M139-A201 HydrophobicContact CE-CB 4.11Å; M139-A201 HydrophobicContact SD-CB 4.27Å; M139-L202 HydrophobicContact CE-CB 3.72Å; M139-L202 HydrophobicContact CE-CD1 3.85Å; M139-L202 HydrophobicContact CE-CG 4.38Å; M139-V205 HydrophobicContact SD-CG2 4.31Å; M139-C217 VanDerWaalsContact CG-SG 3.51Å; M139-C217 HydrophobicContact SD-CB 4.31Å; M139-W229 HydrophobicContact CE-CZ3 4.48Å; M139-W229 HydrophobicContact SD-CH2 4.1Å; M139-W229 HydrophobicContact SD-CZ3 3.94Å
140G97.4Very high97.7Very high4 Ų419.1 Ų19.14%0.04110%0.103CC..  trans-80.6167.117000000114.4D142 G143 H144 K198G140-D142 PolarHBondContact O-N 2.87Å; G140-D142 VanDerWaalsContact O-N 3.11Å; G140-G143 PolarHBondContact O-N 3.21Å; G140-H144 WeakPolarHBondContact CA-CE1 3.26Å; G140-H144 WeakPolarHBondContact CA-ND1 3.41Å; G140-H144 PolarHBondContact N-O 3.23Å; G140-K198 VanDerWaalsContact C-CD 3.47Å
141P97.3Very high97.9Very high64 Ų6424.2 Ų24.242%0.41613%0.13SC..THydrogen-bonded Turntrans-62.5-16.7176.328.7-37.3000113.8D197 K198 A201P141-D197 WeakPolarHBondContact CA-O 3.39Å; P141-D197 VanDerWaalsContact CB-O 3.24Å; P141-D197 WeakPolarHBondContact CB-O 2.91Å; P141-K198 HydrophobicContact CB-CD 4.42Å; P141-A201 WeakPolarHBondContact O-CB 3.34Å
142D96.7Very high98Very high45 Ų4518.8 Ų18.824%0.24111%0.111CC..THydrogen-bonded Turntrans-99.46.5176.653.6-15.1000112.8G140 H144 P150 K170G140-D142 PolarHBondContact O-N 2.87Å; G140-D142 VanDerWaalsContact O-N 3.11Å; D142-H144 VanDerWaalsContact C-N 3.29Å; D142-H144 PolarHBondContact O-N 2.89Å; D142-H144 IonicContact OD1-CE1 3.51Å; D142-H144 IonicContact OD1-CG 2.66Å; D142-H144 IonicContact OD1-ND1 3.1Å; D142-H144 PolarHBondContact OD1-ND1 3.42Å; D142-H144 IonicContact OD2-ND1 2.73Å; D142-P150 HydrophobicContact CB-CG 4.2Å; D142-P150 WeakPolarHBondContact O-CG 3.5Å; D142-K170 VanDerWaalsContact CG-NZ 3.26Å; D142-K170 IonicContact OD1-NZ 2.89Å; D142-K170 PolarHBondContact OD1-NZ 3Å; D142-K170 VanDerWaalsContact OD2-CE 3.23Å; D142-K170 WeakPolarHBondContact OD2-CE 3.18Å; D142-K170 IonicContact OD2-NZ 2.71Å; D142-K170 PolarHBondContact OD2-NZ 3.27Å
143G97.6Very high97.9Very high0 Ų024.3 Ų24.30%014%0.135CC..SBendtrans76.28.917900000115.2G140 P216 C217G140-G143 PolarHBondContact O-N 3.21Å; G143-P216 VanDerWaalsContact O-CD 3.32Å; G143-P216 WeakPolarHBondContact O-CD 3.33Å; G143-C217 PolarHBondContact O-N 3.17Å; G143-C217 PolarHBondContact O-SG 3.47Å
144H98.1Very high97.8Very high27 Ų2722.8 Ų22.813%0.12513%0.127CC..  trans-69.5151.4171.687.1-81.2000111.1M139 G140 D142 C146 L148 F149 K170M139-H144 CarbonylContact C-O 3.55Å; M139-H144 WeakPolarHBondContact CA-O 3.31Å; G140-H144 WeakPolarHBondContact CA-CE1 3.26Å; G140-H144 WeakPolarHBondContact CA-ND1 3.41Å; G140-H144 PolarHBondContact N-O 3.23Å; D142-H144 VanDerWaalsContact C-N 3.29Å; D142-H144 PolarHBondContact O-N 2.89Å; D142-H144 IonicContact OD1-CE1 3.51Å; D142-H144 IonicContact OD1-CG 2.66Å; D142-H144 IonicContact OD1-ND1 3.1Å; D142-H144 PolarHBondContact OD1-ND1 3.42Å; D142-H144 IonicContact OD2-ND1 2.73Å; H144-C146 PolarHBondContact CD2-O 2.9Å; H144-L148 WeakPolarHBondContact CA-O 3.47Å; H144-L148 VanDerWaalsContact CB-O 3.24Å; H144-L148 WeakPolarHBondContact CB-O 3.48Å; H144-F149 HydrophobicContact CB-CD1 3.77Å; H144-F149 HydrophobicContact CB-CE1 4.12Å; H144-F149 HydrophobicContact CB-CG 4.36Å; H144-F149 AromaticContact CD2-CE1 3.66Å; H144-F149 AromaticContact CD2-CZ 3.98Å; H144-F149 AromaticContact CG-CD1 3.84Å; H144-F149 AromaticContact CG-CE1 3.66Å; H144-K170 PolarHBondContact CE1-NZ 3.38Å; H144-K170 PolarHBondContact ND1-NZ 3.44Å; H144-K170 VanDerWaalsContact ND1-NZ 3.14Å
145T98.4Very high97.8Very high1 Ų123.5 Ų23.51%0.00613%0.13CC..BIsolated β-bridgetrans-132.9156.5166.6-177.50000108.9G138 S147 L148 F191 I220G138-T145 WeakPolarHBondContact O-CB 3.29Å; G138-T145 PolarHBondContact O-OG1 2.87Å; G138-T145 VanDerWaalsContact O-OG1 3.13Å; T145-S147 PolarHBondContact O-N 3.44Å; T145-L148 VanDerWaalsContact O-CB 3.31Å; T145-L148 WeakPolarHBondContact O-CB 3.44Å; T145-L148 PolarHBondContact O-N 2.96Å; T145-F191 HydrophobicContact CG2-CE1 4.39Å; T145-F191 HydrophobicContact CG2-CZ 4.21Å; T145-I220 HydrophobicContact CG2-CD1 4.4Å; T145-I220 HydrophobicContact CG2-CG1 4.02Å
146C98.2Very high97.6Very high7 Ų730 Ų305%0.04716%0.156CC..THydrogen-bonded Turntrans49.6-130.4-171.2-53.30000108.9D68 H144 L148 T177D68-C146 HydrophobicContact CB-CB 3.99Å; H144-C146 PolarHBondContact CD2-O 2.9Å; C146-L148 HydrophobicContact CB-CG 4.43Å; C146-T177 VanDerWaalsContact CB-OG1 3.25Å; C146-T177 WeakPolarHBondContact CB-OG1 3.47Å
147S98.4Very high97.3Very high0 Ų033.4 Ų33.40%017%0.169CC..THydrogen-bonded Turntrans-112.137164.7-63.20000112.9D68 T145 F149 R175 T177D68-S147 PolarHBondContact OD2-OG 2.85Å; T145-S147 PolarHBondContact O-N 3.44Å; S147-F149 VanDerWaalsContact O-CD2 3.3Å; S147-F149 WeakPolarHBondContact O-CD2 3.45Å; S147-R175 WeakPolarHBondContact OG-CD 3.45Å; S147-T177 PolarHBondContact N-OG1 3.12Å; S147-T177 VanDerWaalsContact N-OG1 3.15Å
148L98.4Very high96.6Very high1 Ų140.7 Ų40.71%0.00520%0.203CC..BIsolated β-bridgetrans-98.297.9177-60.2172.4000109.5H144 T145 C146 L154 L155 T177 V180 I183 P216H144-L148 WeakPolarHBondContact CA-O 3.47Å; H144-L148 VanDerWaalsContact CB-O 3.24Å; H144-L148 WeakPolarHBondContact CB-O 3.48Å; T145-L148 VanDerWaalsContact O-CB 3.31Å; T145-L148 WeakPolarHBondContact O-CB 3.44Å; T145-L148 PolarHBondContact O-N 2.96Å; C146-L148 HydrophobicContact CB-CG 4.43Å; L148-L154 HydrophobicContact CD2-CB 4.13Å; L148-L155 HydrophobicContact CB-CD2 3.76Å; L148-L155 HydrophobicContact CD2-CD2 4.5Å; L148-T177 HydrophobicContact CD2-CG2 4.17Å; L148-V180 HydrophobicContact CD1-CG2 3.79Å; L148-I183 HydrophobicContact CD1-CD1 3.72Å; L148-P216 HydrophobicContact CB-CB 4.42Å; L148-P216 WeakPolarHBondContact O-CB 3.46Å; L148-P216 WeakPolarHBondContact O-CG 3.4Å
149F98.4Very high95.9Very high4 Ų446.1 Ų46.12%0.01823%0.227CC..  trans-94.3156.1-171.9-68.3-83.4000113.8H144 S147 N151 H152 L155 I165 S168 P169 K170H144-F149 HydrophobicContact CB-CD1 3.77Å; H144-F149 HydrophobicContact CB-CE1 4.12Å; H144-F149 HydrophobicContact CB-CG 4.36Å; H144-F149 AromaticContact CD2-CE1 3.66Å; H144-F149 AromaticContact CD2-CZ 3.98Å; H144-F149 AromaticContact CG-CD1 3.84Å; H144-F149 AromaticContact CG-CE1 3.66Å; S147-F149 VanDerWaalsContact O-CD2 3.3Å; S147-F149 WeakPolarHBondContact O-CD2 3.45Å; F149-N151 PolarHBondContact O-N 3.1Å; F149-H152 HydrophobicContact CB-CB 4.2Å; F149-H152 WeakPolarHBondContact O-CB 3.3Å; F149-H152 PolarHBondContact O-N 3.35Å; F149-H152 VanDerWaalsContact O-N 3.13Å; F149-L155 WeakPolarHBondContact O-CD1 3.26Å; F149-I165 HydrophobicContact CD2-CD1 3.65Å; F149-I165 HydrophobicContact CE2-CD1 3.96Å; F149-S168 WeakPolarHBondContact CE2-OG 3.36Å; F149-S168 WeakPolarHBondContact CZ-OG 3.42Å; F149-P169 HydrophobicContact CB-CG 4.18Å; F149-P169 HydrophobicContact CD1-CG 3.43Å; F149-P169 VanDerWaalsContact CD1-CG 3.43Å; F149-P169 HydrophobicContact CD2-CG 4.35Å; F149-P169 HydrophobicContact CE1-CG 3.85Å; F149-P169 HydrophobicContact CG-CG 3.72Å; F149-P169 HydrophobicContact CZ-CG 4.48Å; F149-K170 HydrophobicContact CE1-CD 4.03Å; F149-K170 HydrophobicContact CE1-CG 4.12Å
150P97.7Very high95.4Very high39 Ų3950 Ų5025%0.25324%0.244SC..THydrogen-bonded Turntrans-50.9130.2-179.9-30.837.2000113.7D142 H152 P213 S214 P216D142-P150 HydrophobicContact CB-CG 4.2Å; D142-P150 WeakPolarHBondContact O-CG 3.5Å; P150-H152 PolarHBondContact O-N 2.73Å; P150-P213 WeakPolarHBondContact CA-O 3.27Å; P150-S214 WeakPolarHBondContact CB-O 3.48Å; P150-P216 HydrophobicContact CG-CG 4.17Å
151N96.5Very high95.3Very high108 Ų10850.1 Ų50.158%0.57824%0.243SC*.THydrogen-bonded Turntrans55.616178.6-50.6-53.5000114.9F149 P213 S214F149-N151 PolarHBondContact O-N 3.1Å; N151-P213 PolarHBondContact N-O 3.2Å; N151-S214 PolarHBondContact OD1-N 3.39Å
152H97.6Very high95.3Very high24 Ų2447.3 Ų47.311%0.11123%0.225CC..  trans-77147.7179.6-168-104.6000111.2F149 P150 L154 L155 D167F149-H152 HydrophobicContact CB-CB 4.2Å; F149-H152 WeakPolarHBondContact O-CB 3.3Å; F149-H152 PolarHBondContact O-N 3.35Å; F149-H152 VanDerWaalsContact O-N 3.13Å; P150-H152 PolarHBondContact O-N 2.73Å; H152-L154 WeakPolarHBondContact ND1-CG 3.03Å; H152-L154 PolarHBondContact ND1-N 3.5Å; H152-L154 PolarHBondContact O-N 2.95Å; H152-L154 VanDerWaalsContact O-N 3.08Å; H152-L155 WeakPolarHBondContact O-CB 3.43Å; H152-L155 WeakPolarHBondContact O-CG 3.26Å; H152-L155 PolarHBondContact O-N 3.46Å; H152-D167 IonicContact CE1-OD1 3.62Å; H152-D167 IonicContact NE2-OD1 2.83Å; H152-D167 PolarHBondContact NE2-OD1 3.35Å; H152-D167 VanDerWaalsContact NE2-OD1 3.1Å; H152-D167 IonicContact NE2-OD2 3.64Å; H152-D167 PolarHBondContact NE2-OD2 3.5Å
153K96.5Very high95.3Very high117 Ų11745.1 Ų45.151%0.50921%0.213SC..G310 helixtrans-55.5-30.1-178.562.5-179.4175.9-178.10114L155 Y156K153-L155 PolarHBondContact O-N 3.15Å; K153-Y156 PolarHBondContact O-N 2.92Å; K153-Y156 VanDerWaalsContact O-N 3.13Å
154L97.1Very high95.4Very high1 Ų146.9 Ų46.91%0.00523%0.225CC..G310 helixtrans-66.3-18.1-179.7-66.5-176000114.1L148 H152 Y156 Y157 A163 I165 T177L148-L154 HydrophobicContact CD2-CB 4.13Å; H152-L154 WeakPolarHBondContact ND1-CG 3.03Å; H152-L154 PolarHBondContact ND1-N 3.5Å; H152-L154 PolarHBondContact O-N 2.95Å; H152-L154 VanDerWaalsContact O-N 3.08Å; L154-Y156 PolarHBondContact O-N 3.1Å; L154-Y157 HydrophobicContact CD2-CD1 4.07Å; L154-Y157 HydrophobicContact CD2-CD2 3.91Å; L154-Y157 HydrophobicContact CD2-CE1 3.77Å; L154-Y157 HydrophobicContact CD2-CE2 3.6Å; L154-Y157 HydrophobicContact CD2-CG 4.15Å; L154-Y157 PolarHBondContact O-N 3.02Å; L154-A163 HydrophobicContact CD1-CB 4.12Å; L154-A163 HydrophobicContact CD2-CB 3.69Å; L154-A163 HydrophobicContact CG-CB 4.44Å; L154-I165 HydrophobicContact CD1-CB 3.71Å; L154-I165 HydrophobicContact CD1-CD1 4.41Å; L154-I165 HydrophobicContact CD1-CG1 4.31Å; L154-T177 HydrophobicContact CD1-CG2 4.19Å
155L97Very high95.4Very high14 Ų1445.7 Ų45.77%0.07322%0.219CC..G310 helixtrans-66.8-17.6174.6-58.4-179.4000112.7L148 F149 H152 K153 P213 P216 L219L148-L155 HydrophobicContact CB-CD2 3.76Å; L148-L155 HydrophobicContact CD2-CD2 4.5Å; F149-L155 WeakPolarHBondContact O-CD1 3.26Å; H152-L155 WeakPolarHBondContact O-CB 3.43Å; H152-L155 WeakPolarHBondContact O-CG 3.26Å; H152-L155 PolarHBondContact O-N 3.46Å; K153-L155 PolarHBondContact O-N 3.15Å; L155-P213 HydrophobicContact CD1-CB 3.81Å; L155-P213 VanDerWaalsContact CD1-O 3.25Å; L155-P213 WeakPolarHBondContact CD1-O 3.49Å; L155-P216 HydrophobicContact CD1-CG 4.13Å; L155-P216 HydrophobicContact CD2-CB 3.83Å; L155-P216 HydrophobicContact CD2-CG 4.06Å; L155-L219 HydrophobicContact CB-CD1 4.01Å; L155-L219 HydrophobicContact CD1-CD1 4.23Å; L155-L219 HydrophobicContact CD2-CD1 4.09Å; L155-L219 HydrophobicContact CG-CD1 4.34Å
156Y95.1Very high95.3Very high138 Ų13848.6 Ų48.654%0.54124%0.239SC..G310 helixtrans-1058-177.1-53.2-83.1000112.9K153 L154 E158 P213K153-Y156 PolarHBondContact O-N 2.92Å; K153-Y156 VanDerWaalsContact O-N 3.13Å; L154-Y156 PolarHBondContact O-N 3.1Å; Y156-E158 PolarHBondContact O-N 3.06Å; Y156-P213 HydrophobicContact CE1-CG 4.27Å
157Y91.8Very high95.3Very high72 Ų7251.9 Ų51.928%0.28226%0.257SS..  trans-74117.4175.3-85.431.9000109.3L154 F160 A163 P181L154-Y157 HydrophobicContact CD2-CD1 4.07Å; L154-Y157 HydrophobicContact CD2-CD2 3.91Å; L154-Y157 HydrophobicContact CD2-CE1 3.77Å; L154-Y157 HydrophobicContact CD2-CE2 3.6Å; L154-Y157 HydrophobicContact CD2-CG 4.15Å; L154-Y157 PolarHBondContact O-N 3.02Å; Y157-F160 HydrophobicContact CD2-CB 4.08Å; Y157-F160 AromaticContact CD2-CD2 3.55Å; Y157-F160 HydrophobicContact CD2-CD2 3.55Å; Y157-F160 HydrophobicContact CD2-CE2 4.33Å; Y157-F160 HydrophobicContact CD2-CG 4.05Å; Y157-F160 AromaticContact CE2-CD2 3.92Å; Y157-F160 HydrophobicContact CE2-CD2 3.92Å; Y157-F160 HydrophobicContact CE2-CE2 4.32Å; Y157-F160 HydrophobicContact CE2-CG 4.45Å; Y157-F160 HydrophobicContact CG-CD2 4.26Å; Y157-A163 HydrophobicContact CD2-CB 3.99Å; Y157-A163 HydrophobicContact CE2-CB 4.12Å; Y157-P181 VanDerWaalsContact O-CD 3.27Å; Y157-P181 WeakPolarHBondContact O-CD 3.25Å; Y157-P181 WeakPolarHBondContact O-CG 3.32Å
158E85.8Confident95.3Very high152 Ų15252.4 Ų52.471%0.7126%0.26SS*.  trans-103.5-16.9-175.8-67.2-169.3167.800114.6Y129 Y156Y129-E158 PolarHBondContact OH-O 2.95Å; Y156-E158 PolarHBondContact O-N 3.06Å
159D83.1Confident95.2Very high137 Ų13756.7 Ų56.773%0.73329%0.288SS*.SBendtrans-122.4-1.3-168.4-66.2-38000114.9Y129Y129-D159 VanDerWaalsContact OH-CA 3.28Å; Y129-D159 WeakPolarHBondContact OH-CA 3.03Å
160F87.1Confident95.1Very high96 Ų9659.2 Ų59.242%0.42130%0.299SS..  trans-105.6144-177.8-69.2-82.3000111.1Y157 T179Y157-F160 HydrophobicContact CD2-CB 4.08Å; Y157-F160 AromaticContact CD2-CD2 3.55Å; Y157-F160 HydrophobicContact CD2-CD2 3.55Å; Y157-F160 HydrophobicContact CD2-CE2 4.33Å; Y157-F160 HydrophobicContact CD2-CG 4.05Å; Y157-F160 AromaticContact CE2-CD2 3.92Å; Y157-F160 HydrophobicContact CE2-CD2 3.92Å; Y157-F160 HydrophobicContact CE2-CE2 4.32Å; Y157-F160 HydrophobicContact CE2-CG 4.45Å; Y157-F160 HydrophobicContact CG-CD2 4.26Å; F160-T179 HydrophobicContact CB-CG2 4.17Å; F160-T179 WeakPolarHBondContact O-CB 3.47Å; F160-T179 WeakPolarHBondContact O-CG2 3.45Å; F160-T179 PolarHBondContact O-OG1 3.05Å
161V94.8Very high95Very high6 Ų662.8 Ų62.84%0.03632%0.322CS..SBendtrans-82.6-45.1172.1173.90000110.7Q116 L119 L120 Y129 P130 T179 V182Q116-V161 HydrophobicContact CG-CB 4.2Å; L119-V161 HydrophobicContact CB-CG1 4.39Å; L119-V161 HydrophobicContact CD1-CG1 3.73Å; L120-V161 HydrophobicContact CD2-CG2 3.8Å; Y129-V161 HydrophobicContact CD1-CG2 4.07Å; Y129-V161 HydrophobicContact CE1-CG2 4.29Å; P130-V161 HydrophobicContact CG-CG1 3.63Å; P130-V161 HydrophobicContact CG-CG2 4.42Å; V161-T179 PolarHBondContact O-N 3.11Å; V161-T179 VanDerWaalsContact O-N 3.15Å; V161-T179 PolarHBondContact O-OG1 3.35Å; V161-V182 HydrophobicContact CB-CG2 3.76Å; V161-V182 HydrophobicContact CG1-CG1 4.4Å; V161-V182 HydrophobicContact CG1-CG2 3.53Å; V161-V182 HydrophobicContact CG2-CG2 3.95Å; V161-V182 WeakPolarHBondContact O-CG2 3.43Å
162V97.2Very high95Very high4 Ų458.5 Ų58.52%0.02430%0.3CS..EExtended strand (participates in β ladder)trans-123.1142.2-177.9-177.70000108A112 Y115 Q116 L119 V176 T177 L178A112-V162 HydrophobicContact CB-CG1 4.16Å; Y115-V162 HydrophobicContact CD1-CG1 4Å; Y115-V162 HydrophobicContact CD1-CG2 3.81Å; Y115-V162 HydrophobicContact CE1-CG2 4.49Å; Q116-V162 HydrophobicContact CB-CB 4.05Å; Q116-V162 HydrophobicContact CB-CG2 4.04Å; L119-V162 HydrophobicContact CD1-CG2 3.66Å; V162-V176 HydrophobicContact CG1-CG1 3.23Å; V162-T177 CarbonylContact C-O 3.37Å; V162-T177 WeakPolarHBondContact CA-O 3.45Å; V162-L178 HydrophobicContact CG2-CD2 4.19Å
163A97.5Very high95Very high0 Ų060.7 Ų60.70%032%0.317CS..EExtended strand (participates in β ladder)trans-127142.1174.900000112L154 Y157 T177 T179L154-A163 HydrophobicContact CD1-CB 4.12Å; L154-A163 HydrophobicContact CD2-CB 3.69Å; L154-A163 HydrophobicContact CG-CB 4.44Å; Y157-A163 HydrophobicContact CD2-CB 3.99Å; Y157-A163 HydrophobicContact CE2-CB 4.12Å; A163-T177 HydrophobicContact CB-CG2 4.33Å; A163-T177 PolarHBondContact N-O 3.09Å; A163-T177 PolarHBondContact O-N 3.35Å; A163-T179 HydrophobicContact CB-CG2 3.87Å
164P98.1Very high95.1Very high37 Ų3759.1 Ų59.124%0.2431%0.311CS..EExtended strand (participates in β ladder)trans-77.4142164.129.5-29.6000111L108 A112L108-P164 HydrophobicContact CD1-CB 3.73Å; L108-P164 HydrophobicContact CD2-CB 4.02Å; L108-P164 HydrophobicContact CG-CB 3.54Å; A112-P164 HydrophobicContact CB-CB 3.92Å; A112-P164 HydrophobicContact CB-CG 4.1Å
165I97.9Very high95.2Very high2 Ų259.4 Ų59.41%0.0131%0.312CS..EExtended strand (participates in β ladder)trans-124.4126.9166-178.4169.7000109L108 F149 L154 D167 Q174 R175L108-I165 WeakPolarHBondContact CD2-O 3.32Å; F149-I165 HydrophobicContact CD2-CD1 3.65Å; F149-I165 HydrophobicContact CE2-CD1 3.96Å; L154-I165 HydrophobicContact CD1-CB 3.71Å; L154-I165 HydrophobicContact CD1-CD1 4.41Å; L154-I165 HydrophobicContact CD1-CG1 4.31Å; I165-D167 WeakPolarHBondContact CG1-OD1 3.3Å; I165-Q174 CarbonylContact O-C 3.47Å; I165-Q174 VanDerWaalsContact O-CA 3.23Å; I165-Q174 WeakPolarHBondContact O-CA 3.24Å; I165-R175 HydrophobicContact CG2-CB 3.44Å; I165-R175 VanDerWaalsContact CG2-CB 3.44Å; I165-R175 HydrophobicContact CG2-CG 4.06Å; I165-R175 VanDerWaalsContact CG2-O 3.25Å; I165-R175 WeakPolarHBondContact CG2-O 3.19Å; I165-R175 PolarHBondContact N-O 3.13Å; I165-R175 PolarHBondContact O-N 3.3Å
166S97.9Very high95.2Very high61 Ų6158.8 Ų58.843%0.42731%0.309SS..SBendtrans-104.8-10.2-179.157.40000113.4P173S166-P173 CarbonylContact C-O 3.58Å
167D97.9Very high95.4Very high77 Ų7752.3 Ų52.341%0.41228%0.283SS..  trans-133.335.3-164.855.9-23.3000111.4H152 I165 P173H152-D167 IonicContact CE1-OD1 3.62Å; H152-D167 IonicContact NE2-OD1 2.83Å; H152-D167 PolarHBondContact NE2-OD1 3.35Å; H152-D167 VanDerWaalsContact NE2-OD1 3.1Å; H152-D167 IonicContact NE2-OD2 3.64Å; H152-D167 PolarHBondContact NE2-OD2 3.5Å; I165-D167 WeakPolarHBondContact CG1-OD1 3.3Å; D167-P173 PolarHBondContact N-O 3Å
168S98Very high95.7Very high10 Ų1048.9 Ų48.97%0.0727%0.27CS..  trans-55129.6172.8-179.20000109.8F149 K170 P173 R175F149-S168 WeakPolarHBondContact CE2-OG 3.36Å; F149-S168 WeakPolarHBondContact CZ-OG 3.42Å; S168-K170 PolarHBondContact O-N 3.26Å; S168-K170 PolarHBondContact OG-N 3.24Å; S168-K170 PolarHBondContact OG-O 2.99Å; S168-K170 VanDerWaalsContact OG-O 3.09Å; S168-P173 VanDerWaalsContact CB-O 3.26Å; S168-P173 WeakPolarHBondContact CB-O 3.38Å; S168-P173 PolarHBondContact N-O 3.13Å; S168-R175 PolarHBondContact OG-NE 2.88Å
169P97Very high96.3Very high92 Ų9241.7 Ų41.760%0.59724%0.236SC*.SBendtrans-69.6-3.4177.130.5-36.2000112.3F149F149-P169 HydrophobicContact CB-CG 4.18Å; F149-P169 HydrophobicContact CD1-CG 3.43Å; F149-P169 VanDerWaalsContact CD1-CG 3.43Å; F149-P169 HydrophobicContact CD2-CG 4.35Å; F149-P169 HydrophobicContact CE1-CG 3.85Å; F149-P169 HydrophobicContact CG-CG 3.72Å; F149-P169 HydrophobicContact CZ-CG 4.48Å
170K95.3Very high96.9Very high56 Ų5635.9 Ų35.924%0.24321%0.206CC..SBendtrans-120.6130.6177.3-61.8-174.2-174.2169.70109.5D142 H144 F149 S168 P172 R175D142-K170 VanDerWaalsContact CG-NZ 3.26Å; D142-K170 IonicContact OD1-NZ 2.89Å; D142-K170 PolarHBondContact OD1-NZ 3Å; D142-K170 VanDerWaalsContact OD2-CE 3.23Å; D142-K170 WeakPolarHBondContact OD2-CE 3.18Å; D142-K170 IonicContact OD2-NZ 2.71Å; D142-K170 PolarHBondContact OD2-NZ 3.27Å; H144-K170 PolarHBondContact CE1-NZ 3.38Å; H144-K170 PolarHBondContact ND1-NZ 3.44Å; H144-K170 VanDerWaalsContact ND1-NZ 3.14Å; F149-K170 HydrophobicContact CE1-CD 4.03Å; F149-K170 HydrophobicContact CE1-CG 4.12Å; S168-K170 PolarHBondContact O-N 3.26Å; S168-K170 PolarHBondContact OG-N 3.24Å; S168-K170 PolarHBondContact OG-O 2.99Å; S168-K170 VanDerWaalsContact OG-O 3.09Å; K170-P172 CarbonylContact O-C 3.59Å; K170-R175 PolarHBondContact O-NH2 3.35Å
171P95Very high97.3Very high115 Ų11532.6 Ų32.675%0.74719%0.194SC*.SBendtrans-60.8148.9177.926.8-34.4000111.4R175P171-R175 PolarHBondContact O-NH2 3.06Å
172P97Very high97.3Very high18 Ų1832.3 Ų32.312%0.11719%0.192CC..SBendcis-70.6152.5-14.730.5-33.9000111.8R70 V72 K170 Q174 R175R70-P172 HydrophobicContact CB-CG 3.64Å; R70-P172 HydrophobicContact CG-CG 3.57Å; V72-P172 HydrophobicContact CG1-CB 4.3Å; V72-P172 HydrophobicContact CG1-CG 4.05Å; K170-P172 CarbonylContact O-C 3.59Å; P172-Q174 PolarHBondContact O-N 3.35Å; P172-R175 PolarHBondContact O-NE 3.45Å; P172-R175 VanDerWaalsContact O-NE 3.11Å
173P97.6Very high97.3Very high69 Ų6932.1 Ų32.145%0.44819%0.191SC..SBendtrans-70.1-31.9-173.528.2-35.2000113.1S166 D167 S168S166-P173 CarbonylContact C-O 3.58Å; D167-P173 PolarHBondContact N-O 3Å; S168-P173 VanDerWaalsContact CB-O 3.26Å; S168-P173 WeakPolarHBondContact CB-O 3.38Å; S168-P173 PolarHBondContact N-O 3.13Å
174Q98.6Very high97.3Very high84 Ų8433.3 Ų33.339%0.39320%0.198SC..  trans-90.6124.2-177.6-67.3-171.4-42.700111.9L71 L108 I165 P172L71-Q174 HydrophobicContact CB-CB 3.89Å; L71-Q174 HydrophobicContact CD2-CB 4.27Å; L71-Q174 PolarHBondContact N-O 3.39Å; L108-Q174 HydrophobicContact CD1-CB 4.44Å; L108-Q174 HydrophobicContact CD2-CG 4.22Å; I165-Q174 CarbonylContact O-C 3.47Å; I165-Q174 VanDerWaalsContact O-CA 3.23Å; I165-Q174 WeakPolarHBondContact O-CA 3.24Å; P172-Q174 PolarHBondContact O-N 3.35Å
175R98.6Very high97.1Very high8 Ų835.3 Ų35.33%0.0320%0.203CC..EExtended strand (participates in β ladder)trans-148159.1179.6-40.5179.6172.8-138.8-3.6111E69 R70 L108 S147 I165 S168 K170 P171 P172E69-R175 CarbonylContact O-C 3.45Å; E69-R175 WeakPolarHBondContact O-CA 3.42Å; E69-R175 VanDerWaalsContact O-CB 3.3Å; E69-R175 WeakPolarHBondContact O-CB 3.14Å; R70-R175 VanDerWaalsContact NE-NH1 3.13Å; L108-R175 VanDerWaalsContact CD1-O 3.3Å; L108-R175 WeakPolarHBondContact CD1-O 3.15Å; S147-R175 WeakPolarHBondContact OG-CD 3.45Å; I165-R175 HydrophobicContact CG2-CB 3.44Å; I165-R175 VanDerWaalsContact CG2-CB 3.44Å; I165-R175 HydrophobicContact CG2-CG 4.06Å; I165-R175 VanDerWaalsContact CG2-O 3.25Å; I165-R175 WeakPolarHBondContact CG2-O 3.19Å; I165-R175 PolarHBondContact N-O 3.13Å; I165-R175 PolarHBondContact O-N 3.3Å; S168-R175 PolarHBondContact OG-NE 2.88Å; K170-R175 PolarHBondContact O-NH2 3.35Å; P171-R175 PolarHBondContact O-NH2 3.06Å; P172-R175 PolarHBondContact O-NE 3.45Å; P172-R175 VanDerWaalsContact O-NE 3.11Å
176V98.6Very high97.1Very high1 Ų135.2 Ų35.21%0.00620%0.202CC..EExtended strand (participates in β ladder)trans-114135.7170.8174.20000107.4D68 E69 V102 L108 A112 Y115 V162D68-V176 CarbonylContact C-O 3.58Å; D68-V176 WeakPolarHBondContact CA-O 3.34Å; D68-V176 WeakPolarHBondContact CB-O 3.38Å; E69-V176 PolarHBondContact N-O 2.97Å; E69-V176 PolarHBondContact O-N 2.95Å; V102-V176 HydrophobicContact CG1-CB 4.08Å; V102-V176 HydrophobicContact CG1-CG1 4.33Å; V102-V176 HydrophobicContact CG1-CG2 3.79Å; V102-V176 HydrophobicContact CG2-CB 3.95Å; V102-V176 HydrophobicContact CG2-CG1 3.83Å; L108-V176 HydrophobicContact CD1-CG2 4.23Å; A112-V176 HydrophobicContact CB-CG1 4.26Å; A112-V176 HydrophobicContact CB-CG2 4.26Å; Y115-V176 HydrophobicContact CD1-CG1 4.14Å; V162-V176 HydrophobicContact CG1-CG1 3.23Å
177T98.7Very high97.1Very high1 Ų133.4 Ų33.41%0.00619%0.191CC..EExtended strand (participates in β ladder)trans-142.2146.3-172.8-1720000112.3C146 S147 L148 L154 V162 A163C146-T177 VanDerWaalsContact CB-OG1 3.25Å; C146-T177 WeakPolarHBondContact CB-OG1 3.47Å; S147-T177 PolarHBondContact N-OG1 3.12Å; S147-T177 VanDerWaalsContact N-OG1 3.15Å; L148-T177 HydrophobicContact CD2-CG2 4.17Å; L154-T177 HydrophobicContact CD1-CG2 4.19Å; V162-T177 CarbonylContact C-O 3.37Å; V162-T177 WeakPolarHBondContact CA-O 3.45Å; A163-T177 HydrophobicContact CB-CG2 4.33Å; A163-T177 PolarHBondContact N-O 3.09Å; A163-T177 PolarHBondContact O-N 3.35Å
178L98.3Very high97.1Very high1 Ų131.5 Ų31.51%0.00518%0.179CC..EExtended strand (participates in β ladder)trans-63.3146.5160.6-62.3-174.6000109.6C67 L119 F132 L135 V162 V182 I183C67-L178 HydrophobicContact CB-CD1 4.39Å; C67-L178 WeakPolarHBondContact O-CG 3.33Å; C67-L178 PolarHBondContact O-N 2.69Å; L119-L178 HydrophobicContact CD1-CD2 3.65Å; F132-L178 HydrophobicContact CE2-CD1 4.11Å; F132-L178 HydrophobicContact CZ-CD1 4.39Å; L135-L178 HydrophobicContact CD2-CD1 4.26Å; V162-L178 HydrophobicContact CG2-CD2 4.19Å; L178-V182 HydrophobicContact CD1-CG1 4.25Å; L178-V182 HydrophobicContact CD2-CG1 4.28Å; L178-I183 HydrophobicContact CB-CD1 4.39Å; L178-I183 HydrophobicContact CB-CG1 4.07Å
179T97.5Very high97.1Very high0 Ų031 Ų310%018%0.176CC..  trans-90.1163.8178.263.20000111.8F160 V161 A163 V182 I183F160-T179 HydrophobicContact CB-CG2 4.17Å; F160-T179 WeakPolarHBondContact O-CB 3.47Å; F160-T179 WeakPolarHBondContact O-CG2 3.45Å; F160-T179 PolarHBondContact O-OG1 3.05Å; V161-T179 PolarHBondContact O-N 3.11Å; V161-T179 VanDerWaalsContact O-N 3.15Å; V161-T179 PolarHBondContact O-OG1 3.35Å; A163-T179 HydrophobicContact CB-CG2 3.87Å; T179-V182 PolarHBondContact O-N 3.12Å; T179-I183 VanDerWaalsContact O-CG1 3.31Å; T179-I183 WeakPolarHBondContact O-CG1 3.27Å; T179-I183 PolarHBondContact O-N 3.35Å; T179-I183 VanDerWaalsContact O-N 3.15Å
180V97Very high97.2Very high15 Ų1526.6 Ų26.69%0.09115%0.147CC..Hα-helixtrans-55-46.3177.5176.10000112.4L148 V182 I183 N184 L219 I220L148-V180 HydrophobicContact CD1-CG2 3.79Å; V180-V182 PolarHBondContact O-N 2.88Å; V180-I183 PolarHBondContact O-N 2.98Å; V180-N184 PolarHBondContact O-N 2.82Å; V180-L219 HydrophobicContact CG1-CB 4.07Å; V180-L219 HydrophobicContact CG2-CB 4.44Å; V180-L219 HydrophobicContact CG2-CD1 4.38Å; V180-I220 HydrophobicContact CG1-CD1 4.36Å; V180-I220 HydrophobicContact CG2-CD1 4.47Å
181P94.5Very high97.3Very high27 Ų2724 Ų2418%0.17514%0.136CC..Hα-helixtrans-55.3-45.3177.9-28.235.7000113.7Y129 Y157 N184 K185Y129-P181 HydrophobicContact CD1-CB 4.46Å; Y129-P181 HydrophobicContact CE1-CB 3.82Å; Y129-P181 HydrophobicContact CE2-CB 4.37Å; Y157-P181 VanDerWaalsContact O-CD 3.27Å; Y157-P181 WeakPolarHBondContact O-CD 3.25Å; Y157-P181 WeakPolarHBondContact O-CG 3.32Å; P181-N184 PolarHBondContact O-N 3.42Å; P181-K185 WeakPolarHBondContact O-CG 3.47Å; P181-K185 PolarHBondContact O-N 2.93Å
182V95.2Very high97.5Very high0 Ų019 Ų190%010%0.103CC..Hα-helixtrans-64.7-46.3179.6173.60000111.8Y129 P130 F132 V161 L178 T179 V180 N184 K185Y129-V182 HydrophobicContact CD1-CG2 3.58Å; Y129-V182 HydrophobicContact CE1-CG2 4.02Å; P130-V182 HydrophobicContact CG-CG1 4Å; P130-V182 HydrophobicContact CG-CG2 4.47Å; F132-V182 HydrophobicContact CD2-CG1 4.35Å; F132-V182 HydrophobicContact CE2-CG1 3.97Å; V161-V182 HydrophobicContact CB-CG2 3.76Å; V161-V182 HydrophobicContact CG1-CG1 4.4Å; V161-V182 HydrophobicContact CG1-CG2 3.53Å; V161-V182 HydrophobicContact CG2-CG2 3.95Å; V161-V182 WeakPolarHBondContact O-CG2 3.43Å; L178-V182 HydrophobicContact CD1-CG1 4.25Å; L178-V182 HydrophobicContact CD2-CG1 4.28Å; T179-V182 PolarHBondContact O-N 3.12Å; V180-V182 PolarHBondContact O-N 2.88Å; V182-N184 PolarHBondContact O-N 2.82Å; V182-K185 WeakPolarHBondContact O-CB 3.34Å; V182-K185 PolarHBondContact O-N 2.83Å
183I97.5Very high97.6Very high0 Ų018.2 Ų18.20%010%0.098CC..Hα-helixtrans-58.9-40-179-62.1164.9000109.7L135 L137 L148 L178 T179 V180 K185 A186 V189 I220L135-I183 HydrophobicContact CD1-CB 4.15Å; L135-I183 HydrophobicContact CD1-CG1 4.22Å; L135-I183 HydrophobicContact CD1-CG2 3.94Å; L137-I183 HydrophobicContact CD1-CG2 3.75Å; L148-I183 HydrophobicContact CD1-CD1 3.72Å; L178-I183 HydrophobicContact CB-CD1 4.39Å; L178-I183 HydrophobicContact CB-CG1 4.07Å; T179-I183 VanDerWaalsContact O-CG1 3.31Å; T179-I183 WeakPolarHBondContact O-CG1 3.27Å; T179-I183 PolarHBondContact O-N 3.35Å; T179-I183 VanDerWaalsContact O-N 3.15Å; V180-I183 PolarHBondContact O-N 2.98Å; I183-K185 PolarHBondContact O-N 3.13Å; I183-A186 WeakPolarHBondContact O-CB 3.47Å; I183-A186 PolarHBondContact O-N 3.38Å; I183-V189 HydrophobicContact CG2-CG2 4.37Å; I183-I220 HydrophobicContact CB-CD1 4.07Å; I183-I220 HydrophobicContact CD1-CD1 4.05Å; I183-I220 HydrophobicContact CG2-CD1 3.78Å; I183-I220 HydrophobicContact CG2-CG1 4.26Å; I183-I220 HydrophobicContact CG2-CG2 3.61Å
184N96.4Very high97.6Very high25 Ų2515.8 Ų15.813%0.1348%0.081CC..THydrogen-bonded Turntrans-75.1-1.3178.3-72.2-17.4000115V180 P181 V182 L219 I220 H221 P222 V223V180-N184 PolarHBondContact O-N 2.82Å; P181-N184 PolarHBondContact O-N 3.42Å; V182-N184 PolarHBondContact O-N 2.82Å; N184-L219 PolarHBondContact ND2-O 3.39Å; N184-I220 VanDerWaalsContact OD1-CA 3.26Å; N184-I220 WeakPolarHBondContact OD1-CA 3.43Å; N184-H221 PolarHBondContact OD1-N 2.86Å; N184-P222 VanDerWaalsContact O-CA 3.31Å; N184-P222 WeakPolarHBondContact O-CA 3.49Å; N184-V223 PolarHBondContact O-N 3.45Å; N184-V223 VanDerWaalsContact O-N 3.1Å
185K95.5Very high97.5Very high80 Ų8012.6 Ų12.635%0.3487%0.071SC..THydrogen-bonded Turntrans-96.8-14171.7-66.5-68-177.5-172.80113.5Y129 R131 P181 V182 I183Y129-K185 HydrophobicContact CD2-CG 4.42Å; Y129-K185 HydrophobicContact CG-CG 4.12Å; R131-K185 VanDerWaalsContact CG-O 3.3Å; R131-K185 WeakPolarHBondContact CG-O 3.35Å; P181-K185 WeakPolarHBondContact O-CG 3.47Å; P181-K185 PolarHBondContact O-N 2.93Å; V182-K185 WeakPolarHBondContact O-CB 3.34Å; V182-K185 PolarHBondContact O-N 2.83Å; I183-K185 PolarHBondContact O-N 3.13Å
186A97Very high97.5Very high0 Ų016 Ų160%010%0.097CC..SBendtrans-58.2145.2178.700000112.3F132 L135 I183 K188 V189F132-A186 HydrophobicContact CB-CB 4.28Å; F132-A186 CarbonylContact O-C 3.59Å; F132-A186 WeakPolarHBondContact O-CA 3.4Å; L135-A186 HydrophobicContact CD1-CB 3.64Å; L135-A186 HydrophobicContact CG-CB 3.73Å; I183-A186 WeakPolarHBondContact O-CB 3.47Å; I183-A186 PolarHBondContact O-N 3.38Å; A186-K188 VanDerWaalsContact C-N 3.32Å; A186-V189 HydrophobicContact CB-CG2 3.83Å
187A97.2Very high97.4Very high23 Ų2320.3 Ų20.319%0.1912%0.119CC..SBendtrans-67.8-35.4176.700000111.7F132 G225 E226F132-A187 PolarHBondContact O-N 3.34Å; A187-G225 CarbonylContact O-C 3.54Å; A187-G225 WeakPolarHBondContact O-CA 3.47Å; A187-E226 PolarHBondContact O-N 3.13Å
188K98.3Very high97.4Very high36 Ų3621.7 Ų21.716%0.15713%0.125CC..EExtended strand (participates in β ladder)trans-141.7133.8174.8-162.8172-62.7-95.20110.3I19 I23 D133 L134 L135 A186 V190 E226 I228I19-K188 HydrophobicContact CG2-CD 3.84Å; I23-K188 HydrophobicContact CD1-CD 4.22Å; D133-K188 WeakPolarHBondContact O-CB 3.44Å; D133-K188 PolarHBondContact O-N 2.96Å; D133-K188 VanDerWaalsContact O-N 3.17Å; L134-K188 CarbonylContact C-O 3.53Å; L134-K188 WeakPolarHBondContact CA-O 3.25Å; L134-K188 HydrophobicContact CD1-CB 4.1Å; L134-K188 HydrophobicContact CD1-CD 4.35Å; L134-K188 HydrophobicContact CD1-CG 4.15Å; L135-K188 PolarHBondContact N-O 3.06Å; A186-K188 VanDerWaalsContact C-N 3.32Å; K188-V190 HydrophobicContact CD-CG2 4.45Å; K188-V190 HydrophobicContact CG-CG2 4.23Å; K188-E226 WeakPolarHBondContact CA-O 3.44Å; K188-E226 HydrophobicContact CG-CB 4.21Å; K188-E226 IonicContact NZ-OE1 3Å; K188-E226 PolarHBondContact NZ-OE1 3.46Å; K188-E226 IonicContact NZ-OE2 2.72Å; K188-E226 PolarHBondContact NZ-OE2 2.81Å; K188-I228 HydrophobicContact CD-CD1 4.23Å; K188-I228 HydrophobicContact CG-CD1 4.47Å
189V98.7Very high97.4Very high0 Ų021.8 Ų21.80%013%0.126CC..EExtended strand (participates in β ladder)trans-120.9127.1171.1-179.90000108.2L135 L137 I183 A186 F191 I220 P222 E226 L227 I228L135-V189 HydrophobicContact CB-CG2 4.3Å; L135-V189 HydrophobicContact CD1-CG2 4.49Å; L135-V189 WeakPolarHBondContact O-CA 3.4Å; L137-V189 HydrophobicContact CD1-CG1 3.47Å; L137-V189 VanDerWaalsContact CD1-CG1 3.47Å; L137-V189 HydrophobicContact CG-CG1 3.98Å; I183-V189 HydrophobicContact CG2-CG2 4.37Å; A186-V189 HydrophobicContact CB-CG2 3.83Å; V189-F191 HydrophobicContact CG1-CD2 4.49Å; V189-F191 HydrophobicContact CG1-CE2 4.41Å; V189-I220 HydrophobicContact CG1-CG2 4.03Å; V189-P222 HydrophobicContact CB-CG 3.9Å; V189-P222 HydrophobicContact CG2-CG 3.43Å; V189-P222 VanDerWaalsContact CG2-CG 3.43Å; V189-E226 PolarHBondContact N-O 2.79Å; V189-L227 HydrophobicContact CB-CD1 3.95Å; V189-L227 HydrophobicContact CG1-CD1 3.88Å; V189-L227 WeakPolarHBondContact O-CA 3.18Å; V189-I228 PolarHBondContact O-N 3.48Å
190V98.7Very high97.4Very high0 Ų028.3 Ų28.30%016%0.156CC..EExtended strand (participates in β ladder)trans-121.1113.2177.7-179.90000108.7I19 L134 L135 L136 L137 K188 M192 I228 I230I19-V190 HydrophobicContact CD1-CG2 4.2Å; I19-V190 HydrophobicContact CG2-CG2 4.37Å; L134-V190 HydrophobicContact CD1-CB 4.43Å; L134-V190 HydrophobicContact CD1-CG2 3.73Å; L135-V190 PolarHBondContact O-N 2.78Å; L136-V190 HydrophobicContact CD2-CB 3.99Å; L136-V190 HydrophobicContact CD2-CG1 4.37Å; L137-V190 PolarHBondContact N-O 3.38Å; K188-V190 HydrophobicContact CD-CG2 4.45Å; K188-V190 HydrophobicContact CG-CG2 4.23Å; V190-M192 HydrophobicContact CG1-CG 4.33Å; V190-I228 CarbonylContact C-O 3.57Å; V190-I228 VanDerWaalsContact CA-O 3.29Å; V190-I228 WeakPolarHBondContact CA-O 3.44Å; V190-I228 HydrophobicContact CG2-CB 4.26Å; V190-I228 HydrophobicContact CG2-CD1 4.45Å; V190-I230 HydrophobicContact CG1-CD1 3.68Å; V190-I230 HydrophobicContact CG1-CG1 3.96Å
191F98.7Very high97.4Very high0 Ų027.7 Ų27.70%015%0.152CC..EExtended strand (participates in β ladder)trans-80.1127.4165.9-84.5-78.2000110L137 G138 T145 V189 V193 C217 I220 L227 I228 W229 I230L137-F191 HydrophobicContact CB-CD1 3.7Å; L137-F191 HydrophobicContact CB-CE1 3.62Å; L137-F191 HydrophobicContact CB-CG 4.27Å; L137-F191 HydrophobicContact CB-CZ 4.14Å; L137-F191 HydrophobicContact CD1-CE1 4.09Å; L137-F191 HydrophobicContact CD1-CE2 4.11Å; L137-F191 HydrophobicContact CD1-CZ 3.75Å; L137-F191 CarbonylContact O-C 3.3Å; L137-F191 WeakPolarHBondContact O-CA 3.19Å; G138-F191 WeakPolarHBondContact O-CE1 3.1Å; T145-F191 HydrophobicContact CG2-CE1 4.39Å; T145-F191 HydrophobicContact CG2-CZ 4.21Å; V189-F191 HydrophobicContact CG1-CD2 4.49Å; V189-F191 HydrophobicContact CG1-CE2 4.41Å; F191-V193 HydrophobicContact CB-CG2 4.29Å; F191-C217 HydrophobicContact CE1-CB 4.13Å; F191-C217 WeakPolarHBondContact CE1-SG 3.32Å; F191-C217 HydrophobicContact CZ-CB 3.87Å; F191-I220 HydrophobicContact CE2-CB 3.97Å; F191-I220 HydrophobicContact CE2-CG1 4.33Å; F191-I220 HydrophobicContact CE2-CG2 3.99Å; F191-I220 HydrophobicContact CZ-CB 4.17Å; F191-I220 HydrophobicContact CZ-CG1 4.01Å; F191-I220 HydrophobicContact CZ-CG2 4.43Å; F191-L227 HydrophobicContact CD2-CD1 3.88Å; F191-L227 HydrophobicContact CE2-CD1 4.07Å; F191-I228 PolarHBondContact N-O 2.72Å; F191-W229 HydrophobicContact CB-CD2 3.66Å; F191-W229 HydrophobicContact CB-CE3 3.43Å; F191-W229 VanDerWaalsContact CB-CE3 3.43Å; F191-W229 HydrophobicContact CB-CG 4.24Å; F191-W229 HydrophobicContact CB-CH2 4.29Å; F191-W229 HydrophobicContact CB-CZ2 4.47Å; F191-W229 HydrophobicContact CB-CZ3 3.78Å; F191-W229 HydrophobicContact CD1-CH2 4.01Å; F191-W229 HydrophobicContact CD1-CZ3 4.01Å; F191-W229 AromaticContact CD2-CD2 3.95Å; F191-W229 HydrophobicContact CD2-CD2 3.95Å; F191-W229 AromaticContact CD2-CE2 3.52Å; F191-W229 HydrophobicContact CD2-CE3 4.22Å; F191-W229 AromaticContact CD2-CH2 3.75Å; F191-W229 HydrophobicContact CD2-CH2 3.75Å; F191-W229 AromaticContact CD2-CZ2 3.41Å; F191-W229 HydrophobicContact CD2-CZ2 3.41Å; F191-W229 VanDerWaalsContact CD2-CZ2 3.41Å; F191-W229 HydrophobicContact CD2-CZ3 4.13Å; F191-W229 HydrophobicContact CE1-CH2 4.23Å; F191-W229 AromaticContact CE2-CH2 3.99Å; F191-W229 HydrophobicContact CE2-CH2 3.99Å; F191-W229 AromaticContact CE2-CZ2 3.63Å; F191-W229 HydrophobicContact CE2-CZ2 3.63Å; F191-W229 HydrophobicContact CG-CD2 4Å; F191-W229 AromaticContact CG-CE3 3.84Å; F191-W229 HydrophobicContact CG-CE3 3.84Å; F191-W229 AromaticContact CG-CH2 3.75Å; F191-W229 HydrophobicContact CG-CH2 3.75Å; F191-W229 AromaticContact CG-CZ2 3.89Å; F191-W229 HydrophobicContact CG-CZ2 3.89Å; F191-W229 AromaticContact CG-CZ3 3.71Å; F191-W229 HydrophobicContact CG-CZ3 3.71Å; F191-W229 HydrophobicContact CZ-CH2 4.22Å; F191-W229 HydrophobicContact CZ-CZ2 4.27Å; F191-I230 PolarHBondContact O-N 3.1Å
192M98.4Very high97.6Very high11 Ų1126.4 Ų26.45%0.05414%0.144CC..EExtended strand (participates in β ladder)trans-109.2108.3170.8-62.9174.567.200108.7V12 A16 M43 L46 L47 L136 L137 V190 I230V12-M192 HydrophobicContact CG1-CB 4.13Å; V12-M192 HydrophobicContact CG1-CE 4.31Å; V12-M192 HydrophobicContact CG1-CG 4.46Å; A16-M192 HydrophobicContact CB-CE 3.53Å; A16-M192 HydrophobicContact CB-CG 3.96Å; A16-M192 HydrophobicContact CB-SD 3.5Å; A16-M192 VanDerWaalsContact CB-SD 3.5Å; M43-M192 HydrophobicContact CE-CB 4.16Å; M43-M192 HydrophobicContact CE-CG 4.37Å; M43-M192 HydrophobicContact CE-SD 3.96Å; M43-M192 HydrophobicContact CG-SD 4.04Å; M43-M192 HydrophobicContact SD-SD 4.21Å; L46-M192 HydrophobicContact CB-CE 3.95Å; L46-M192 HydrophobicContact CD1-CE 4.09Å; L47-M192 HydrophobicContact CD2-CE 3.67Å; L47-M192 HydrophobicContact CD2-SD 3.86Å; L47-M192 HydrophobicContact CG-CE 4.22Å; L47-M192 HydrophobicContact CG-SD 4.36Å; L136-M192 HydrophobicContact CD2-SD 4.31Å; L137-M192 PolarHBondContact O-N 3Å; V190-M192 HydrophobicContact CG1-CG 4.33Å; M192-I230 WeakPolarHBondContact CA-O 3.26Å
193V98.2Very high97.6Very high2 Ų230 Ų301%0.01216%0.16CC..EExtended strand (participates in β ladder)trans-122.7122-174.4-171.30000110.2M139 F191 K198 W229 I230 V231 D232 A235M139-V193 HydrophobicContact CB-CG1 4.48Å; M139-V193 HydrophobicContact CB-CG2 3.91Å; M139-V193 HydrophobicContact CE-CG1 3.65Å; M139-V193 HydrophobicContact CE-CG2 4.24Å; F191-V193 HydrophobicContact CB-CG2 4.29Å; V193-K198 HydrophobicContact CG1-CB 3.55Å; V193-K198 HydrophobicContact CG1-CG 3.79Å; V193-W229 HydrophobicContact CG2-CE3 3.87Å; V193-W229 HydrophobicContact CG2-CZ3 3.79Å; V193-I230 PolarHBondContact N-O 3.14Å; V193-V231 HydrophobicContact CB-CB 4.39Å; V193-V231 HydrophobicContact CB-CG1 3.9Å; V193-V231 HydrophobicContact CG2-CG1 4.23Å; V193-V231 CarbonylContact O-C 3.48Å; V193-V231 VanDerWaalsContact O-CA 3.22Å; V193-V231 WeakPolarHBondContact O-CA 3.07Å; V193-D232 PolarHBondContact O-N 3.25Å; V193-D232 VanDerWaalsContact O-N 3.08Å; V193-A235 HydrophobicContact CB-CB 4.48Å; V193-A235 HydrophobicContact CG1-CB 3.81Å
194T97.9Very high97.6Very high17 Ų1731.6 Ų31.610%0.10417%0.171CC..  trans-136140.5-178.564.30000111.6K9 V12 L46 D232K9-T194 HydrophobicContact CB-CG2 4.3Å; K9-T194 HydrophobicContact CG-CG2 3.58Å; V12-T194 HydrophobicContact CB-CG2 3.87Å; V12-T194 HydrophobicContact CG1-CG2 3.86Å; V12-T194 HydrophobicContact CG2-CG2 3.9Å; L46-T194 HydrophobicContact CD1-CG2 4.15Å; T194-D232 VanDerWaalsContact CA-CG 3.49Å; T194-D232 WeakPolarHBondContact CA-OD1 3.17Å; T194-D232 VanDerWaalsContact CA-OD2 3.26Å; T194-D232 WeakPolarHBondContact CA-OD2 3.23Å; T194-D232 WeakPolarHBondContact CB-OD2 3.38Å; T194-D232 HydrophobicContact CG2-CB 4.49Å
195G97.3Very high97.5Very high18 Ų1831.3 Ų31.319%0.18617%0.17CC..SBendtrans99.4146.5174.200000114.3D197 K198 D232 A235G195-D197 PolarHBondContact O-N 2.86Å; G195-K198 WeakPolarHBondContact O-CB 3.28Å; G195-K198 PolarHBondContact O-N 3.36Å; G195-K198 VanDerWaalsContact O-N 3.12Å; G195-D232 PolarHBondContact N-OD1 2.83Å; G195-D232 PolarHBondContact N-OD2 3Å; G195-A235 WeakPolarHBondContact O-CA 3.16Å
196S97.9Very high97.5Very high80 Ų8029.6 Ų29.656%0.55916%0.163SC*.G310 helixtrans-65.9-23.8-173.855.80000114.1K198 A199 D234S196-K198 PolarHBondContact O-N 2.94Å; S196-K198 VanDerWaalsContact O-N 3.11Å; S196-A199 WeakPolarHBondContact O-CB 3.39Å; S196-A199 PolarHBondContact O-N 2.68Å; S196-D234 WeakPolarHBondContact CA-O 3.5Å
197D97.7Very high97.3Very high91 Ų9133.1 Ų33.149%0.48718%0.179SC..G310 helixtrans-65.8-11.8175.775.3-38.3000112.9P141 G195P141-D197 WeakPolarHBondContact CA-O 3.39Å; P141-D197 VanDerWaalsContact CB-O 3.24Å; P141-D197 WeakPolarHBondContact CB-O 2.91Å; G195-D197 PolarHBondContact O-N 2.86Å
198K97.9Very high96.9Very high30 Ų3034.3 Ų34.313%0.1319%0.186CC..G310 helixtrans-92.6-11.6174.4-53-55.5-178.1-74.80113.9M139 G140 P141 V193 G195 S196 H200 A201 L202 A235M139-K198 HydrophobicContact CE-CB 4.04Å; M139-K198 VanDerWaalsContact O-CD 3.28Å; M139-K198 WeakPolarHBondContact O-CD 3.46Å; M139-K198 WeakPolarHBondContact O-CE 3.26Å; G140-K198 VanDerWaalsContact C-CD 3.47Å; P141-K198 HydrophobicContact CB-CD 4.42Å; V193-K198 HydrophobicContact CG1-CB 3.55Å; V193-K198 HydrophobicContact CG1-CG 3.79Å; G195-K198 WeakPolarHBondContact O-CB 3.28Å; G195-K198 PolarHBondContact O-N 3.36Å; G195-K198 VanDerWaalsContact O-N 3.12Å; S196-K198 PolarHBondContact O-N 2.94Å; S196-K198 VanDerWaalsContact O-N 3.11Å; K198-H200 VanDerWaalsContact C-N 3.34Å; K198-H200 PolarHBondContact O-N 3.11Å; K198-A201 PolarHBondContact O-N 3.17Å; K198-L202 WeakPolarHBondContact O-CB 3.21Å; K198-L202 PolarHBondContact O-N 2.71Å; K198-A235 HydrophobicContact CB-CB 4.24Å
199A98.2Very high96.2Very high2 Ų238.5 Ų38.52%0.01722%0.217CC..Hα-helixtrans-63.6-37.4-16600000114S196 K203 A235 S237 L238S196-A199 WeakPolarHBondContact O-CB 3.39Å; S196-A199 PolarHBondContact O-N 2.68Å; A199-K203 VanDerWaalsContact O-CB 3.32Å; A199-K203 WeakPolarHBondContact O-CB 3.44Å; A199-K203 PolarHBondContact O-N 2.89Å; A199-A235 WeakPolarHBondContact CA-O 3.4Å; A199-A235 WeakPolarHBondContact CB-O 3.47Å; A199-S237 WeakPolarHBondContact CB-OG 3.28Å; A199-L238 HydrophobicContact CB-CB 4.24Å; A199-L238 HydrophobicContact CB-CD1 3.86Å; A199-L238 HydrophobicContact CB-CG 3.79Å
200H97.3Very high95.4Very high138 Ų13845.6 Ų45.664%0.63926%0.255SS*.Hα-helixtrans-65.9-49.8175.8-78.5-77.2000112K198 L202 K203 S204K198-H200 VanDerWaalsContact C-N 3.34Å; K198-H200 PolarHBondContact O-N 3.11Å; H200-L202 VanDerWaalsContact C-N 3.35Å; H200-L202 PolarHBondContact O-N 3.26Å; H200-K203 PolarHBondContact O-N 3.29Å; H200-S204 PolarHBondContact O-N 3.42Å; H200-S204 PolarHBondContact O-OG 3.4Å
201A97.5Very high94.5Very high1 Ų146.7 Ų46.71%0.00826%0.262CS..Hα-helixtrans-61.7-42.4177.200000111.9M139 P141 K198 K203 S204 V205 M215M139-A201 HydrophobicContact CE-CB 4.11Å; M139-A201 HydrophobicContact SD-CB 4.27Å; P141-A201 WeakPolarHBondContact O-CB 3.34Å; K198-A201 PolarHBondContact O-N 3.17Å; A201-K203 PolarHBondContact O-N 2.83Å; A201-S204 PolarHBondContact O-N 3.42Å; A201-S204 VanDerWaalsContact O-N 3.17Å; A201-V205 WeakPolarHBondContact O-CG2 3.22Å; A201-V205 PolarHBondContact O-N 3.01Å; A201-M215 HydrophobicContact CB-SD 4.29Å
202L97.6Very high94.1Very high0 Ų047.6 Ų47.60%027%0.272CS..Hα-helixtrans-60.5-46.7177.2-16766.8000111M139 K198 H200 S204 V205 H206 W229 V231 A235 L239M139-L202 HydrophobicContact CE-CB 3.72Å; M139-L202 HydrophobicContact CE-CD1 3.85Å; M139-L202 HydrophobicContact CE-CG 4.38Å; K198-L202 WeakPolarHBondContact O-CB 3.21Å; K198-L202 PolarHBondContact O-N 2.71Å; H200-L202 VanDerWaalsContact C-N 3.35Å; H200-L202 PolarHBondContact O-N 3.26Å; L202-S204 VanDerWaalsContact C-N 3.32Å; L202-S204 PolarHBondContact O-N 3.12Å; L202-V205 PolarHBondContact O-N 3.08Å; L202-H206 WeakPolarHBondContact O-CB 3.26Å; L202-H206 PolarHBondContact O-CD2 3.48Å; L202-H206 VanDerWaalsContact O-CD2 3.24Å; L202-H206 PolarHBondContact O-N 3.08Å; L202-W229 HydrophobicContact CD1-CE3 3.62Å; L202-W229 HydrophobicContact CD1-CZ3 3.6Å; L202-V231 HydrophobicContact CD1-CG1 4.15Å; L202-V231 HydrophobicContact CD2-CB 4.14Å; L202-V231 HydrophobicContact CD2-CG1 3.94Å; L202-V231 HydrophobicContact CD2-CG2 4.26Å; L202-A235 HydrophobicContact CD2-CB 4.32Å; L202-A235 VanDerWaalsContact CD2-O 3.27Å; L202-A235 WeakPolarHBondContact CD2-O 3.35Å; L202-L239 HydrophobicContact CD2-CD1 3.82Å; L202-L239 HydrophobicContact CD2-CG 4.37Å; L202-L239 HydrophobicContact CG-CD1 4.25Å
203K96.9Very high94Very high77 Ų7749 Ų4934%0.33528%0.282SS..Hα-helixtrans-58.1-45.7174.1-172.8-174.1-169.2158.40111.6A199 H200 A201 V205 H206 Q207 L238 L239A199-K203 VanDerWaalsContact O-CB 3.32Å; A199-K203 WeakPolarHBondContact O-CB 3.44Å; A199-K203 PolarHBondContact O-N 2.89Å; H200-K203 PolarHBondContact O-N 3.29Å; A201-K203 PolarHBondContact O-N 2.83Å; K203-V205 PolarHBondContact O-N 3.11Å; K203-H206 PolarHBondContact O-N 3.24Å; K203-Q207 HydrophobicContact CG-CB 4.35Å; K203-Q207 HydrophobicContact CG-CG 4.47Å; K203-Q207 WeakPolarHBondContact O-CA 3.25Å; K203-Q207 WeakPolarHBondContact O-CB 3.36Å; K203-Q207 PolarHBondContact O-N 3.44Å; K203-L238 HydrophobicContact CB-CB 4.28Å; K203-L238 HydrophobicContact CD-CB 4.06Å; K203-L238 VanDerWaalsContact CD-O 3.28Å; K203-L238 WeakPolarHBondContact CD-O 3.36Å; K203-L238 WeakPolarHBondContact CE-O 3.39Å; K203-L238 PolarHBondContact NZ-O 2.93Å; K203-L239 HydrophobicContact CB-CD2 4.3Å
204S96.1Very high93.8Very high33 Ų3351.4 Ų51.423%0.23130%0.299CS..Hα-helixtrans-60.7-46.4179.3-710000111.9H200 A201 L202 H206 S208H200-S204 PolarHBondContact O-N 3.42Å; H200-S204 PolarHBondContact O-OG 3.4Å; A201-S204 PolarHBondContact O-N 3.42Å; A201-S204 VanDerWaalsContact O-N 3.17Å; L202-S204 VanDerWaalsContact C-N 3.32Å; L202-S204 PolarHBondContact O-N 3.12Å; S204-H206 VanDerWaalsContact C-N 3.35Å; S204-H206 PolarHBondContact O-N 3.46Å; S204-S208 WeakPolarHBondContact CA-OG 3.41Å; S204-S208 WeakPolarHBondContact O-CB 3.23Å; S204-S208 PolarHBondContact O-N 2.97Å; S204-S208 VanDerWaalsContact O-N 3.09Å; S204-S208 PolarHBondContact O-OG 3.24Å
205V96Very high93.8Very high18 Ų1852.1 Ų52.111%0.10930%0.301CS..Hα-helixtrans-60.5-42177.5171.40000112M139 A201 L202 K203 M215 C217 W229M139-V205 HydrophobicContact SD-CG2 4.31Å; A201-V205 WeakPolarHBondContact O-CG2 3.22Å; A201-V205 PolarHBondContact O-N 3.01Å; L202-V205 PolarHBondContact O-N 3.08Å; K203-V205 PolarHBondContact O-N 3.11Å; V205-M215 HydrophobicContact CG2-CB 3.96Å; V205-M215 HydrophobicContact CG2-CG 4.48Å; V205-C217 HydrophobicContact CG2-CB 4.06Å; V205-W229 HydrophobicContact CG1-CH2 3.89Å; V205-W229 HydrophobicContact CG1-CZ2 3.8Å
206H94.1Very high93.8Very high44 Ų4451.3 Ų51.320%0.20429%0.293CS..Hα-helixtrans-89.8-26.1-172.9-78.1-105.8000115.1M1 L202 K203 S204 W229 L239M1-H206 WeakPolarHBondContact CE-CE1 3.38Å; M1-H206 WeakPolarHBondContact CE-ND1 3.49Å; L202-H206 WeakPolarHBondContact O-CB 3.26Å; L202-H206 PolarHBondContact O-CD2 3.48Å; L202-H206 VanDerWaalsContact O-CD2 3.24Å; L202-H206 PolarHBondContact O-N 3.08Å; K203-H206 PolarHBondContact O-N 3.24Å; S204-H206 VanDerWaalsContact C-N 3.35Å; S204-H206 PolarHBondContact O-N 3.46Å; H206-W229 AromaticContact CE1-CG 3.9Å; H206-W229 AromaticContact NE2-CD2 3.48Å; H206-W229 AromaticContact NE2-CE2 3.74Å; H206-W229 AromaticContact NE2-CE3 3.77Å; H206-W229 AromaticContact NE2-CG 3.77Å; H206-L239 HydrophobicContact CB-CD2 3.97Å
207Q92.6Very high93.8Very high74 Ų7447.6 Ų47.635%0.34627%0.266SS..Hα-helixtrans-128.5-6.6-166.7-54.3-168.1-34.200113.9K203 L239 N240K203-Q207 HydrophobicContact CG-CB 4.35Å; K203-Q207 HydrophobicContact CG-CG 4.47Å; K203-Q207 WeakPolarHBondContact O-CA 3.25Å; K203-Q207 WeakPolarHBondContact O-CB 3.36Å; K203-Q207 PolarHBondContact O-N 3.44Å; Q207-L239 HydrophobicContact CG-CD2 4.22Å; Q207-N240 PolarHBondContact NE2-O 3.34Å
208S89.1Confident93.8Very high48 Ų4844.8 Ų44.834%0.33625%0.254SS..SBendtrans-77.4145.1170-58.90000110.1S204 N210 P211S204-S208 WeakPolarHBondContact CA-OG 3.41Å; S204-S208 WeakPolarHBondContact O-CB 3.23Å; S204-S208 PolarHBondContact O-N 2.97Å; S204-S208 VanDerWaalsContact O-N 3.09Å; S204-S208 PolarHBondContact O-OG 3.24Å; S208-N210 VanDerWaalsContact C-N 3.33Å; S208-N210 PolarHBondContact O-N 3.02Å; S208-P211 WeakPolarHBondContact O-CD 3.24Å
209P84Confident93.7Very high124 Ų12445.5 Ų45.581%0.80526%0.259SS*.SBendtrans-66.4-33.9-178.822.9-31.6000112.9
210N80.7Confident93.6Very high150 Ų15045.6 Ų45.680%0.80226%0.259SS*.  trans-145.172.8179.4-77-37.1000110.6S208 G212S208-N210 VanDerWaalsContact C-N 3.33Å; S208-N210 PolarHBondContact O-N 3.02Å; N210-G212 VanDerWaalsContact C-N 3.34Å; N210-G212 PolarHBondContact O-N 3.43Å
211P80.7Confident93.5Very high22 Ų2244.9 Ų44.914%0.14326%0.256CS..  trans-59-44179.923.1-34.2000112.3S208 S214 M215 S218S208-P211 WeakPolarHBondContact O-CD 3.24Å; P211-S214 PolarHBondContact O-N 2.95Å; P211-S214 PolarHBondContact O-OG 3.42Å; P211-M215 HydrophobicContact CB-CB 3.87Å; P211-M215 HydrophobicContact CB-CG 4.16Å; P211-S218 WeakPolarHBondContact CB-OG 3.2Å; P211-S218 WeakPolarHBondContact CG-OG 3.45Å
212G91.1Very high93.5Very high20 Ų2045.2 Ų45.221%0.20626%0.258CS..G310 helixtrans51.5-148.9168.200000114.6N210 S214 M215 S218N210-G212 VanDerWaalsContact C-N 3.34Å; N210-G212 PolarHBondContact O-N 3.43Å; G212-S214 PolarHBondContact O-N 2.73Å; G212-S214 VanDerWaalsContact O-N 3.12Å; G212-M215 CarbonylContact O-C 3.52Å; G212-M215 VanDerWaalsContact O-C 3.3Å; G212-M215 PolarHBondContact O-N 3.11Å; G212-M215 VanDerWaalsContact O-O 3.08Å; G212-S218 PolarHBondContact N-OG 3.25Å; G212-S218 VanDerWaalsContact N-OG 3.13Å; G212-S218 PolarHBondContact O-OG 3.33Å; G212-S218 VanDerWaalsContact O-OG 3.13Å
213P94.6Very high93.1Very high40 Ų4049.4 Ų49.426%0.2628%0.283SS..G310 helixtrans-61.2-20.4-178.1-2635.9000115.1P150 N151 L155 Y156 M215P150-P213 WeakPolarHBondContact CA-O 3.27Å; N151-P213 PolarHBondContact N-O 3.2Å; L155-P213 HydrophobicContact CD1-CB 3.81Å; L155-P213 VanDerWaalsContact CD1-O 3.25Å; L155-P213 WeakPolarHBondContact CD1-O 3.49Å; Y156-P213 HydrophobicContact CE1-CG 4.27Å; P213-M215 PolarHBondContact O-N 2.75Å
214S95.7Very high92.8Very high52 Ų5254.4 Ų54.436%0.36430%0.301SS..G310 helixtrans-70.6-16.7175.275.20000113.4P150 N151 P211 G212P150-S214 WeakPolarHBondContact CB-O 3.48Å; N151-S214 PolarHBondContact OD1-N 3.39Å; P211-S214 PolarHBondContact O-N 2.95Å; P211-S214 PolarHBondContact O-OG 3.42Å; G212-S214 PolarHBondContact O-N 2.73Å; G212-S214 VanDerWaalsContact O-N 3.12Å
215M97.1Very high92.8Very high33 Ų3354.1 Ų54.116%0.16330%0.304CS..SBendtrans-135.480.8177.4-68.5-69.8159.800108.5A201 V205 P211 G212 P213 C217 S218A201-M215 HydrophobicContact CB-SD 4.29Å; V205-M215 HydrophobicContact CG2-CB 3.96Å; V205-M215 HydrophobicContact CG2-CG 4.48Å; P211-M215 HydrophobicContact CB-CB 3.87Å; P211-M215 HydrophobicContact CB-CG 4.16Å; G212-M215 CarbonylContact O-C 3.52Å; G212-M215 VanDerWaalsContact O-C 3.3Å; G212-M215 PolarHBondContact O-N 3.11Å; G212-M215 VanDerWaalsContact O-O 3.08Å; P213-M215 PolarHBondContact O-N 2.75Å; M215-C217 PolarHBondContact O-N 2.89Å; M215-S218 VanDerWaalsContact O-CB 3.27Å; M215-S218 WeakPolarHBondContact O-CB 3.43Å; M215-S218 PolarHBondContact O-N 3.12Å; M215-S218 PolarHBondContact O-OG 3.25Å
216P97.8Very high92.9Very high1 Ų158.2 Ų58.21%0.00632%0.322CS..G310 helixtrans-48.6-37.5-172.6-31.334.2000115.7G143 L148 P150 L155 S218 L219G143-P216 VanDerWaalsContact O-CD 3.32Å; G143-P216 WeakPolarHBondContact O-CD 3.33Å; L148-P216 HydrophobicContact CB-CB 4.42Å; L148-P216 WeakPolarHBondContact O-CB 3.46Å; L148-P216 WeakPolarHBondContact O-CG 3.4Å; P150-P216 HydrophobicContact CG-CG 4.17Å; L155-P216 HydrophobicContact CD1-CG 4.13Å; L155-P216 HydrophobicContact CD2-CB 3.83Å; L155-P216 HydrophobicContact CD2-CG 4.06Å; P216-S218 PolarHBondContact O-N 3Å; P216-S218 VanDerWaalsContact O-N 3.12Å; P216-L219 WeakPolarHBondContact O-CB 3.36Å; P216-L219 PolarHBondContact O-N 2.99Å
217C97.6Very high93.1Very high1 Ų156.9 Ų56.91%0.00732%0.316CS..G310 helixtrans-56.2-28.4175.3-67.60000113.9M139 G143 F191 V205 M215 L219 I220 W229M139-C217 VanDerWaalsContact CG-SG 3.51Å; M139-C217 HydrophobicContact SD-CB 4.31Å; G143-C217 PolarHBondContact O-N 3.17Å; G143-C217 PolarHBondContact O-SG 3.47Å; F191-C217 HydrophobicContact CE1-CB 4.13Å; F191-C217 WeakPolarHBondContact CE1-SG 3.32Å; F191-C217 HydrophobicContact CZ-CB 3.87Å; V205-C217 HydrophobicContact CG2-CB 4.06Å; M215-C217 PolarHBondContact O-N 2.89Å; C217-L219 PolarHBondContact O-N 2.89Å; C217-I220 WeakPolarHBondContact O-CB 3.27Å; C217-I220 PolarHBondContact O-N 3.31Å; C217-I220 VanDerWaalsContact O-N 3.15Å; C217-W229 HydrophobicContact CB-CH2 3.75Å; C217-W229 HydrophobicContact CB-CZ2 4.29Å
218S96.6Very high93.3Very high32 Ų3253.9 Ų53.922%0.22430%0.302CS..G310 helixtrans-71.4-16.4177.674.30000113.9P211 G212 M215 P216 I220P211-S218 WeakPolarHBondContact CB-OG 3.2Å; P211-S218 WeakPolarHBondContact CG-OG 3.45Å; G212-S218 PolarHBondContact N-OG 3.25Å; G212-S218 VanDerWaalsContact N-OG 3.13Å; G212-S218 PolarHBondContact O-OG 3.33Å; G212-S218 VanDerWaalsContact O-OG 3.13Å; M215-S218 VanDerWaalsContact O-CB 3.27Å; M215-S218 WeakPolarHBondContact O-CB 3.43Å; M215-S218 PolarHBondContact O-N 3.12Å; M215-S218 PolarHBondContact O-OG 3.25Å; P216-S218 PolarHBondContact O-N 3Å; P216-S218 VanDerWaalsContact O-N 3.12Å; S218-I220 PolarHBondContact O-N 3.47Å
219L96.5Very high93.8Very high45 Ų4551.7 Ų51.724%0.23629%0.287CS..G310 helixtrans-78.8-9.8172.6-54.5-179000111.9L155 V180 N184 P216 C217 H221L155-L219 HydrophobicContact CB-CD1 4.01Å; L155-L219 HydrophobicContact CD1-CD1 4.23Å; L155-L219 HydrophobicContact CD2-CD1 4.09Å; L155-L219 HydrophobicContact CG-CD1 4.34Å; V180-L219 HydrophobicContact CG1-CB 4.07Å; V180-L219 HydrophobicContact CG2-CB 4.44Å; V180-L219 HydrophobicContact CG2-CD1 4.38Å; N184-L219 PolarHBondContact ND2-O 3.39Å; P216-L219 WeakPolarHBondContact O-CB 3.36Å; P216-L219 PolarHBondContact O-N 2.99Å; C217-L219 PolarHBondContact O-N 2.89Å; L219-H221 PolarHBondContact O-N 3.23Å
220I97.1Very high94.5Very high4 Ų445.8 Ų45.82%0.02125%0.248CC..  trans-87.1104.3-179.7-52.5-48.1000109.5L137 T145 V180 I183 N184 V189 F191 C217 S218 L227L137-I220 HydrophobicContact CD1-CG2 4.35Å; T145-I220 HydrophobicContact CG2-CD1 4.4Å; T145-I220 HydrophobicContact CG2-CG1 4.02Å; V180-I220 HydrophobicContact CG1-CD1 4.36Å; V180-I220 HydrophobicContact CG2-CD1 4.47Å; I183-I220 HydrophobicContact CB-CD1 4.07Å; I183-I220 HydrophobicContact CD1-CD1 4.05Å; I183-I220 HydrophobicContact CG2-CD1 3.78Å; I183-I220 HydrophobicContact CG2-CG1 4.26Å; I183-I220 HydrophobicContact CG2-CG2 3.61Å; N184-I220 VanDerWaalsContact OD1-CA 3.26Å; N184-I220 WeakPolarHBondContact OD1-CA 3.43Å; V189-I220 HydrophobicContact CG1-CG2 4.03Å; F191-I220 HydrophobicContact CE2-CB 3.97Å; F191-I220 HydrophobicContact CE2-CG1 4.33Å; F191-I220 HydrophobicContact CE2-CG2 3.99Å; F191-I220 HydrophobicContact CZ-CB 4.17Å; F191-I220 HydrophobicContact CZ-CG1 4.01Å; F191-I220 HydrophobicContact CZ-CG2 4.43Å; C217-I220 WeakPolarHBondContact O-CB 3.27Å; C217-I220 PolarHBondContact O-N 3.31Å; C217-I220 VanDerWaalsContact O-N 3.15Å; S218-I220 PolarHBondContact O-N 3.47Å; I220-L227 HydrophobicContact CG2-CD1 4.41Å; I220-L227 VanDerWaalsContact O-CD2 3.27Å; I220-L227 WeakPolarHBondContact O-CD2 3.37Å
221H95.2Very high95.3Very high124 Ų12438.7 Ų38.757%0.57421%0.21SC*.  trans-144.188.5177.8-164.692.1000109.4N184 L219 V223N184-H221 PolarHBondContact OD1-N 2.86Å; L219-H221 PolarHBondContact O-N 3.23Å; H221-V223 PolarHBondContact O-N 2.96Å
222P96Very high96.1Very high8 Ų838 Ų385%0.05221%0.205CC..  trans-53.8123.1177.8-26.635.9000112.1N184 V189N184-P222 VanDerWaalsContact O-CA 3.31Å; N184-P222 WeakPolarHBondContact O-CA 3.49Å; V189-P222 HydrophobicContact CB-CG 3.9Å; V189-P222 HydrophobicContact CG2-CG 3.43Å; V189-P222 VanDerWaalsContact CG2-CG 3.43Å
223V89.6Confident96.5Very high87 Ų8742.4 Ų42.453%0.52722%0.219SC..THydrogen-bonded Turntrans-71.8-37.9-170.4-178.80000112.2N184 H221N184-V223 PolarHBondContact O-N 3.45Å; N184-V223 VanDerWaalsContact O-N 3.1Å; H221-V223 PolarHBondContact O-N 2.96Å
224Y90.8Very high96.6Very high182 Ų18245 Ų4571%0.71423%0.231SC*.THydrogen-bonded Turntrans-126.532.4179.4-55.3-68.1000111.1R131R131-Y224 PolarHBondContact NH2-O 3.29Å
225G96Very high96.8Very high27 Ų2742.6 Ų42.628%0.27821%0.213SC..SBendtrans-138.1-179.8-174.900000111.8A187A187-G225 CarbonylContact O-C 3.54Å; A187-G225 WeakPolarHBondContact O-CA 3.47Å
226E97.5Very high96.8Very high104 Ų10441.4 Ų41.449%0.48621%0.209SC..EExtended strand (participates in β ladder)trans-102.7137.9177.1-69.3175.7-123.700111.1A187 K188 V189A187-E226 PolarHBondContact O-N 3.13Å; K188-E226 WeakPolarHBondContact CA-O 3.44Å; K188-E226 HydrophobicContact CG-CB 4.21Å; K188-E226 IonicContact NZ-OE1 3Å; K188-E226 PolarHBondContact NZ-OE1 3.46Å; K188-E226 IonicContact NZ-OE2 2.72Å; K188-E226 PolarHBondContact NZ-OE2 2.81Å; V189-E226 PolarHBondContact N-O 2.79Å
227L98.1Very high96.8Very high16 Ų1644.9 Ų44.98%0.08423%0.233CC..EExtended strand (participates in β ladder)trans-111.9119169.2-177.262.6000110.3M1 K2 V189 F191 I220M1-L227 CarbonylContact C-O 3.53Å; M1-L227 VanDerWaalsContact CA-O 3.3Å; M1-L227 WeakPolarHBondContact CA-O 3.41Å; M1-L227 HydrophobicContact CG-CD2 4.05Å; M1-L227 HydrophobicContact CG-CG 4.28Å; M1-L227 HydrophobicContact SD-CD2 4.19Å; K2-L227 PolarHBondContact N-O 3.25Å; V189-L227 HydrophobicContact CB-CD1 3.95Å; V189-L227 HydrophobicContact CG1-CD1 3.88Å; V189-L227 WeakPolarHBondContact O-CA 3.18Å; F191-L227 HydrophobicContact CD2-CD1 3.88Å; F191-L227 HydrophobicContact CE2-CD1 4.07Å; I220-L227 HydrophobicContact CG2-CD1 4.41Å; I220-L227 VanDerWaalsContact O-CD2 3.27Å; I220-L227 WeakPolarHBondContact O-CD2 3.37Å
228I98.3Very high96.8Very high12 Ų1247.6 Ų47.66%0.06225%0.248CC..EExtended strand (participates in β ladder)trans-120.5132.9178.3-54.6173.3000108.7K2 I19 K188 V189 V190 F191 I230K2-I228 CarbonylContact O-C 3.59Å; K2-I228 WeakPolarHBondContact O-CA 3.45Å; I19-I228 HydrophobicContact CD1-CD1 3.91Å; I19-I228 HydrophobicContact CD1-CG2 4.41Å; K188-I228 HydrophobicContact CD-CD1 4.23Å; K188-I228 HydrophobicContact CG-CD1 4.47Å; V189-I228 PolarHBondContact O-N 3.48Å; V190-I228 CarbonylContact C-O 3.57Å; V190-I228 VanDerWaalsContact CA-O 3.29Å; V190-I228 WeakPolarHBondContact CA-O 3.44Å; V190-I228 HydrophobicContact CG2-CB 4.26Å; V190-I228 HydrophobicContact CG2-CD1 4.45Å; F191-I228 PolarHBondContact N-O 2.72Å; I228-I230 HydrophobicContact CG2-CG1 3.91Å
229W98.4Very high96.8Very high2 Ų246.9 Ų46.91%0.00824%0.241CC..EExtended strand (participates in β ladder)trans-110116.5170.2-71.280000108K2 L3 D4 M139 F191 V193 L202 V205 H206 C217 V231K2-W229 PolarHBondContact O-N 3.27Å; L3-W229 HydrophobicContact CD1-CB 3.71Å; D4-W229 PolarHBondContact N-O 2.92Å; M139-W229 HydrophobicContact CE-CZ3 4.48Å; M139-W229 HydrophobicContact SD-CH2 4.1Å; M139-W229 HydrophobicContact SD-CZ3 3.94Å; F191-W229 HydrophobicContact CB-CD2 3.66Å; F191-W229 HydrophobicContact CB-CE3 3.43Å; F191-W229 VanDerWaalsContact CB-CE3 3.43Å; F191-W229 HydrophobicContact CB-CG 4.24Å; F191-W229 HydrophobicContact CB-CH2 4.29Å; F191-W229 HydrophobicContact CB-CZ2 4.47Å; F191-W229 HydrophobicContact CB-CZ3 3.78Å; F191-W229 HydrophobicContact CD1-CH2 4.01Å; F191-W229 HydrophobicContact CD1-CZ3 4.01Å; F191-W229 AromaticContact CD2-CD2 3.95Å; F191-W229 HydrophobicContact CD2-CD2 3.95Å; F191-W229 AromaticContact CD2-CE2 3.52Å; F191-W229 HydrophobicContact CD2-CE3 4.22Å; F191-W229 AromaticContact CD2-CH2 3.75Å; F191-W229 HydrophobicContact CD2-CH2 3.75Å; F191-W229 AromaticContact CD2-CZ2 3.41Å; F191-W229 HydrophobicContact CD2-CZ2 3.41Å; F191-W229 VanDerWaalsContact CD2-CZ2 3.41Å; F191-W229 HydrophobicContact CD2-CZ3 4.13Å; F191-W229 HydrophobicContact CE1-CH2 4.23Å; F191-W229 AromaticContact CE2-CH2 3.99Å; F191-W229 HydrophobicContact CE2-CH2 3.99Å; F191-W229 AromaticContact CE2-CZ2 3.63Å; F191-W229 HydrophobicContact CE2-CZ2 3.63Å; F191-W229 HydrophobicContact CG-CD2 4Å; F191-W229 AromaticContact CG-CE3 3.84Å; F191-W229 HydrophobicContact CG-CE3 3.84Å; F191-W229 AromaticContact CG-CH2 3.75Å; F191-W229 HydrophobicContact CG-CH2 3.75Å; F191-W229 AromaticContact CG-CZ2 3.89Å; F191-W229 HydrophobicContact CG-CZ2 3.89Å; F191-W229 AromaticContact CG-CZ3 3.71Å; F191-W229 HydrophobicContact CG-CZ3 3.71Å; F191-W229 HydrophobicContact CZ-CH2 4.22Å; F191-W229 HydrophobicContact CZ-CZ2 4.27Å; V193-W229 HydrophobicContact CG2-CE3 3.87Å; V193-W229 HydrophobicContact CG2-CZ3 3.79Å; L202-W229 HydrophobicContact CD1-CE3 3.62Å; L202-W229 HydrophobicContact CD1-CZ3 3.6Å; V205-W229 HydrophobicContact CG1-CH2 3.89Å; V205-W229 HydrophobicContact CG1-CZ2 3.8Å; H206-W229 AromaticContact CE1-CG 3.9Å; H206-W229 AromaticContact NE2-CD2 3.48Å; H206-W229 AromaticContact NE2-CE2 3.74Å; H206-W229 AromaticContact NE2-CE3 3.77Å; H206-W229 AromaticContact NE2-CG 3.77Å; C217-W229 HydrophobicContact CB-CH2 3.75Å; C217-W229 HydrophobicContact CB-CZ2 4.29Å; W229-V231 HydrophobicContact CB-CG1 4.24Å; W229-V231 HydrophobicContact CE3-CG1 4.44Å
230I98.5Very high96.4Very high0 Ų050.9 Ų50.90%026%0.263CS..EExtended strand (participates in β ladder)trans-107.7112.8171.7-48.8178.3000106.5D4 K6 V12 A16 I19 V190 F191 M192 V193 I228D4-I230 WeakPolarHBondContact O-CA 3.35Å; K6-I230 HydrophobicContact CG-CG2 3.83Å; V12-I230 HydrophobicContact CB-CG2 4.15Å; V12-I230 HydrophobicContact CG1-CB 4.23Å; V12-I230 HydrophobicContact CG1-CG2 3.84Å; V12-I230 HydrophobicContact CG2-CG2 4.16Å; A16-I230 HydrophobicContact CB-CD1 4.07Å; I19-I230 HydrophobicContact CD1-CD1 3.81Å; V190-I230 HydrophobicContact CG1-CD1 3.68Å; V190-I230 HydrophobicContact CG1-CG1 3.96Å; F191-I230 PolarHBondContact O-N 3.1Å; M192-I230 WeakPolarHBondContact CA-O 3.26Å; V193-I230 PolarHBondContact N-O 3.14Å; I228-I230 HydrophobicContact CG2-CG1 3.91Å
231V98.3Very high95.4Very high0 Ų058.5 Ų58.50%031%0.31CS..EExtended strand (participates in β ladder)trans-127.9145.7-171.2-50.40000110.5L3 D4 I5 K6 V193 L202 W229 A236L3-V231 HydrophobicContact CD1-CG1 3.92Å; L3-V231 HydrophobicContact CD1-CG2 3.72Å; D4-V231 PolarHBondContact O-N 2.91Å; I5-V231 CarbonylContact C-O 3.55Å; I5-V231 WeakPolarHBondContact CA-O 3.47Å; I5-V231 HydrophobicContact CB-CG2 4.29Å; I5-V231 HydrophobicContact CG1-CG2 3.76Å; I5-V231 HydrophobicContact CG2-CG2 4.47Å; K6-V231 PolarHBondContact N-O 3.43Å; V193-V231 HydrophobicContact CB-CB 4.39Å; V193-V231 HydrophobicContact CB-CG1 3.9Å; V193-V231 HydrophobicContact CG2-CG1 4.23Å; V193-V231 CarbonylContact O-C 3.48Å; V193-V231 VanDerWaalsContact O-CA 3.22Å; V193-V231 WeakPolarHBondContact O-CA 3.07Å; L202-V231 HydrophobicContact CD1-CG1 4.15Å; L202-V231 HydrophobicContact CD2-CB 4.14Å; L202-V231 HydrophobicContact CD2-CG1 3.94Å; L202-V231 HydrophobicContact CD2-CG2 4.26Å; W229-V231 HydrophobicContact CB-CG1 4.24Å; W229-V231 HydrophobicContact CE3-CG1 4.44Å; V231-A236 HydrophobicContact CG2-CB 3.93Å
232D98.2Very high95.4Very high7 Ų755.3 Ų55.34%0.03730%0.297CS..EExtended strand (participates in β ladder)trans-82.5164.1169.767.58.2000111.5K6 V12 V193 T194 G195 D234 A235 A236K6-D232 CarbonylContact O-C 3.51Å; K6-D232 WeakPolarHBondContact O-CA 3.34Å; V12-D232 HydrophobicContact CG2-CB 3.91Å; V193-D232 PolarHBondContact O-N 3.25Å; V193-D232 VanDerWaalsContact O-N 3.08Å; T194-D232 VanDerWaalsContact CA-CG 3.49Å; T194-D232 WeakPolarHBondContact CA-OD1 3.17Å; T194-D232 VanDerWaalsContact CA-OD2 3.26Å; T194-D232 WeakPolarHBondContact CA-OD2 3.23Å; T194-D232 WeakPolarHBondContact CB-OD2 3.38Å; T194-D232 HydrophobicContact CG2-CB 4.49Å; G195-D232 PolarHBondContact N-OD1 2.83Å; G195-D232 PolarHBondContact N-OD2 3Å; D232-D234 PolarHBondContact O-N 2.64Å; D232-D234 PolarHBondContact OD1-N 3.32Å; D232-A235 PolarHBondContact O-N 3.32Å; D232-A235 WeakPolarHBondContact OD1-CB 3.32Å; D232-A235 PolarHBondContact OD1-N 3.49Å; D232-A236 WeakPolarHBondContact O-CB 3.49Å; D232-A236 PolarHBondContact O-N 2.59Å
233K98Very high95.4Very high114 Ų11457.7 Ų57.750%0.49631%0.309SS..Hα-helixtrans-55.6-36177.1-83.7178.6172.2167.90113I5 K6 D7 A236 S237I5-K233 HydrophobicContact CG2-CG 4.05Å; K6-K233 PolarHBondContact O-N 3.09Å; D7-K233 WeakPolarHBondContact OD1-CE 3.48Å; D7-K233 IonicContact OD1-NZ 2.64Å; D7-K233 PolarHBondContact OD1-NZ 3.08Å; K233-A236 CarbonylContact O-C 3.5Å; K233-A236 PolarHBondContact O-N 3.43Å; K233-S237 WeakPolarHBondContact O-CA 3.14Å; K233-S237 PolarHBondContact O-N 2.83Å
234D98.1Very high95.7Very high95 Ų9556.1 Ų56.151%0.50830%0.297SS..Hα-helixtrans-64.9-47.2179.2-70.5-13.9000111.1S196 D232 A236 S237S196-D234 WeakPolarHBondContact CA-O 3.5Å; D232-D234 PolarHBondContact O-N 2.64Å; D232-D234 PolarHBondContact OD1-N 3.32Å; D234-A236 VanDerWaalsContact C-N 3.32Å; D234-A236 PolarHBondContact O-N 3.05Å; D234-S237 VanDerWaalsContact O-CB 3.26Å; D234-S237 WeakPolarHBondContact O-CB 3.49Å; D234-S237 PolarHBondContact O-N 2.72Å; D234-S237 PolarHBondContact O-OG 3.29Å
235A98.2Very high96Very high0 Ų048.7 Ų48.70%027%0.273CS..Hα-helixtrans-65.8-34.3174.100000112.1V193 G195 K198 A199 L202 D232 S237V193-A235 HydrophobicContact CB-CB 4.48Å; V193-A235 HydrophobicContact CG1-CB 3.81Å; G195-A235 WeakPolarHBondContact O-CA 3.16Å; K198-A235 HydrophobicContact CB-CB 4.24Å; A199-A235 WeakPolarHBondContact CA-O 3.4Å; A199-A235 WeakPolarHBondContact CB-O 3.47Å; L202-A235 HydrophobicContact CD2-CB 4.32Å; L202-A235 VanDerWaalsContact CD2-O 3.27Å; L202-A235 WeakPolarHBondContact CD2-O 3.35Å; D232-A235 PolarHBondContact O-N 3.32Å; D232-A235 WeakPolarHBondContact OD1-CB 3.32Å; D232-A235 PolarHBondContact OD1-N 3.49Å; A235-S237 VanDerWaalsContact C-N 3.29Å; A235-S237 PolarHBondContact O-N 2.95Å
236A97.9Very high96Very high9 Ų950.1 Ų50.17%0.07427%0.272CS..Hα-helixtrans-81-3.5178.100000114.4I5 V231 D232 K233 D234 L238 L239I5-A236 HydrophobicContact CD1-CB 3.93Å; I5-A236 HydrophobicContact CG1-CB 4.1Å; I5-A236 HydrophobicContact CG2-CB 3.92Å; V231-A236 HydrophobicContact CG2-CB 3.93Å; D232-A236 WeakPolarHBondContact O-CB 3.49Å; D232-A236 PolarHBondContact O-N 2.59Å; K233-A236 CarbonylContact O-C 3.5Å; K233-A236 PolarHBondContact O-N 3.43Å; D234-A236 VanDerWaalsContact C-N 3.32Å; D234-A236 PolarHBondContact O-N 3.05Å; A236-L238 PolarHBondContact O-N 3.43Å; A236-L239 HydrophobicContact CB-CD1 4.1Å; A236-L239 WeakPolarHBondContact O-CB 3.26Å; A236-L239 PolarHBondContact O-N 2.95Å
237S97.8Very high95.9Very high73 Ų7346.5 Ų46.551%0.5126%0.258SS..THydrogen-bonded Turntrans-58.1-20.1-167.658.20000116.1A199 K233 D234 A235A199-S237 WeakPolarHBondContact CB-OG 3.28Å; K233-S237 WeakPolarHBondContact O-CA 3.14Å; K233-S237 PolarHBondContact O-N 2.83Å; D234-S237 VanDerWaalsContact O-CB 3.26Å; D234-S237 WeakPolarHBondContact O-CB 3.49Å; D234-S237 PolarHBondContact O-N 2.72Å; D234-S237 PolarHBondContact O-OG 3.29Å; A235-S237 VanDerWaalsContact C-N 3.29Å; A235-S237 PolarHBondContact O-N 2.95Å
238L97.5Very high95.8Very high59 Ų5948.6 Ų48.631%0.30927%0.271SS..THydrogen-bonded Turntrans-106.61.6179.1-61.1-178.4000114.2A199 K203 A236A199-L238 HydrophobicContact CB-CB 4.24Å; A199-L238 HydrophobicContact CB-CD1 3.86Å; A199-L238 HydrophobicContact CB-CG 3.79Å; K203-L238 HydrophobicContact CB-CB 4.28Å; K203-L238 HydrophobicContact CD-CB 4.06Å; K203-L238 VanDerWaalsContact CD-O 3.28Å; K203-L238 WeakPolarHBondContact CD-O 3.36Å; K203-L238 WeakPolarHBondContact CE-O 3.39Å; K203-L238 PolarHBondContact NZ-O 2.93Å; A236-L238 PolarHBondContact O-N 3.43Å
239L95.9Very high95.6Very high16 Ų1651.5 Ų51.58%0.08429%0.287CS..SBendtrans-78130.7175-64.3179.9000110.3L3 L202 K203 H206 Q207 A236 T241L3-L239 HydrophobicContact CD2-CD1 3.67Å; L202-L239 HydrophobicContact CD2-CD1 3.82Å; L202-L239 HydrophobicContact CD2-CG 4.37Å; L202-L239 HydrophobicContact CG-CD1 4.25Å; K203-L239 HydrophobicContact CB-CD2 4.3Å; H206-L239 HydrophobicContact CB-CD2 3.97Å; Q207-L239 HydrophobicContact CG-CD2 4.22Å; A236-L239 HydrophobicContact CB-CD1 4.1Å; A236-L239 WeakPolarHBondContact O-CB 3.26Å; A236-L239 PolarHBondContact O-N 2.95Å; L239-T241 HydrophobicContact CB-CG2 4.11Å; L239-T241 PolarHBondContact O-N 3.12Å; L239-T241 VanDerWaalsContact O-N 3.12Å
240N88.1Confident95.3Very high130 Ų13055.6 Ų55.670%0.69531%0.31SS*.  trans-71.698.9163.5-54.2-19.4000108.7Q207Q207-N240 PolarHBondContact NE2-O 3.34Å
241T77.3Confident95Very high164 Ų16460.6 Ų60.6100%1.00634%0.338SS*.  trans-101.30176.857.30000112.1I5 L239I5-T241 HydrophobicContact CD1-CG2 3.52Å; L239-T241 HydrophobicContact CB-CG2 4.11Å; L239-T241 PolarHBondContact O-N 3.12Å; L239-T241 VanDerWaalsContact O-N 3.12Å

Retrieved 241 of 241 residues in 74.6 ms (Link to these results)

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