A0A077Z505_TRITR Loading...

Isochorismatase domain containing protein

AlphaFold DB , UniProt , Accession A0A077Z505, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 182 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
1M41.4Very low76.8Confident208 Ų20877.6 Ų77.6100%1.02540%0.401SS*.  0126.10-156.2176.9-178.700106.6
2P39.2Very low78.7Confident111 Ų11171.3 Ų71.372%0.72137%0.368SS*.PPolyproline II helixtrans-57.9146.6176.523.9-31.4000109.6R4P2-R4 PolarHBondContact O-N 3.32Å
3P50.2Low80.2Confident122 Ų12265.8 Ų65.879%0.79234%0.34SS*.PPolyproline II helixtrans-56.7132.9179.821.9-30.8000109.5L5P3-L5 PolarHBondContact O-N 3.18Å
4R62.3Low81.5Confident165 Ų16561.1 Ų61.162%0.62332%0.316SS*.PPolyproline II helixtrans-60.6122.3172.9-76.5-175.4176.5-178.5-3.3107.7P2 H6P2-R4 PolarHBondContact O-N 3.32Å; R4-H6 PolarHBondContact O-N 3.18Å
5L77.4Confident82.7Confident132 Ų13257 Ų5769%0.69130%0.295SS*.SBendtrans-58.2-29177-176.264.7000111.8P3P3-L5 PolarHBondContact O-N 3.18Å
6H85.7Confident83.7Confident30 Ų3053.4 Ų53.414%0.13928%0.276CS..  trans-135.3131.6-177-60-58.6000111.4R4 Y8 N115 T116R4-H6 PolarHBondContact O-N 3.18Å; H6-Y8 HydrophobicContact CB-CD1 4.05Å; H6-Y8 HydrophobicContact CB-CD2 4.07Å; H6-Y8 HydrophobicContact CB-CE1 3.53Å; H6-Y8 HydrophobicContact CB-CE2 3.56Å; H6-Y8 HydrophobicContact CB-CG 4.3Å; H6-Y8 AromaticContact CD2-CZ 3.75Å; H6-Y8 PolarHBondContact CD2-OH 3.42Å; H6-Y8 AromaticContact CG-CE1 3.86Å; H6-Y8 AromaticContact CG-CZ 3.69Å; H6-N115 WeakPolarHBondContact CA-OD1 3.11Å; H6-T116 PolarHBondContact ND1-OG1 2.78Å
7N95.2Very high84.6Confident59 Ų5952.8 Ų52.832%0.31627%0.271SS..  trans-102.8102.6161.6-71.5-9.4000106.3Q113 V114 N115 T116N7-Q113 WeakPolarHBondContact CB-O 3.4Å; N7-Q113 PolarHBondContact ND2-O 2.6Å; N7-V114 WeakPolarHBondContact O-CA 3.47Å; N7-V114 WeakPolarHBondContact O-CG1 3.36Å; N7-N115 PolarHBondContact N-OD1 2.98Å; N7-N115 PolarHBondContact O-N 3.04Å; N7-N115 PolarHBondContact O-OD1 2.94Å; N7-T116 PolarHBondContact O-N 3.26Å
8Y98Very high85.3Confident27 Ų2754.9 Ų54.911%0.10628%0.28CS..EExtended strand (participates in β ladder)trans-82.9153.9-174-61.6-73.7000112.3H6 P43 T116 V118 F143 F177 L181H6-Y8 HydrophobicContact CB-CD1 4.05Å; H6-Y8 HydrophobicContact CB-CD2 4.07Å; H6-Y8 HydrophobicContact CB-CE1 3.53Å; H6-Y8 HydrophobicContact CB-CE2 3.56Å; H6-Y8 HydrophobicContact CB-CG 4.3Å; H6-Y8 AromaticContact CD2-CZ 3.75Å; H6-Y8 PolarHBondContact CD2-OH 3.42Å; H6-Y8 AromaticContact CG-CE1 3.86Å; H6-Y8 AromaticContact CG-CZ 3.69Å; Y8-P43 WeakPolarHBondContact O-CD 3.3Å; Y8-T116 CarbonylContact C-O 3.51Å; Y8-T116 VanDerWaalsContact CA-O 3.22Å; Y8-T116 WeakPolarHBondContact CA-O 3.46Å; Y8-T116 HydrophobicContact CD1-CG2 3.62Å; Y8-T116 HydrophobicContact CE1-CG2 3.69Å; Y8-V118 HydrophobicContact CD1-CG2 3.98Å; Y8-F143 HydrophobicContact CE1-CD2 4.12Å; Y8-F143 AromaticContact CE1-CE2 3.84Å; Y8-F143 HydrophobicContact CE1-CE2 3.84Å; Y8-F143 HydrophobicContact CE1-CZ 4.39Å; Y8-F177 AromaticContact CD1-CE2 3.95Å; Y8-F177 HydrophobicContact CD1-CE2 3.95Å; Y8-F177 HydrophobicContact CD2-CE2 4.46Å; Y8-F177 HydrophobicContact CE1-CE2 4.16Å; Y8-F177 HydrophobicContact CG-CE2 4.1Å; Y8-L181 HydrophobicContact CD2-CD2 3.5Å; Y8-L181 HydrophobicContact CE2-CD2 3.7Å; Y8-L181 HydrophobicContact CG-CD2 4.33Å
9A98.3Very high86Confident0 Ų053.9 Ų53.90%027%0.274CS..EExtended strand (participates in β ladder)trans-135.7138.2151.500000109.9P43 L109 V114 T116 V118A9-P43 CarbonylContact C-O 3.47Å; A9-P43 WeakPolarHBondContact CA-O 3.43Å; A9-P43 HydrophobicContact CB-CB 4.22Å; A9-L109 HydrophobicContact CB-CD2 3.62Å; A9-V114 HydrophobicContact CB-CB 4.41Å; A9-V114 HydrophobicContact CB-CG1 3.83Å; A9-V114 HydrophobicContact CB-CG2 3.72Å; A9-T116 PolarHBondContact N-O 3.37Å; A9-V118 PolarHBondContact O-N 3.17Å
10L98.7Very high86.7Confident0 Ų053.9 Ų53.90%027%0.27CS..EExtended strand (participates in β ladder)trans-87125.1171.6-179.767.4000109.2V12 T33 I34 P43 I44 I45 V118 L145L10-V12 HydrophobicContact CD2-CG2 3.95Å; L10-V12 HydrophobicContact CG-CG2 3.97Å; L10-T33 HydrophobicContact CD1-CG2 4.26Å; L10-T33 HydrophobicContact CD2-CG2 4.09Å; L10-I34 HydrophobicContact CD2-CG1 3.91Å; L10-P43 PolarHBondContact N-O 3.11Å; L10-I44 HydrophobicContact CB-CG1 4.42Å; L10-I44 HydrophobicContact CD2-CG1 4.48Å; L10-I44 HydrophobicContact CD2-CG2 4.47Å; L10-I44 WeakPolarHBondContact O-CA 3.47Å; L10-I45 PolarHBondContact O-N 3.35Å; L10-V118 HydrophobicContact CD1-CB 4.12Å; L10-V118 HydrophobicContact CD1-CG1 3.8Å; L10-L145 HydrophobicContact CD1-CD1 4.2Å
11I98.9Very high87.2Confident0 Ų055.5 Ų55.50%029%0.285CS..EExtended strand (participates in β ladder)trans-110.6109.4176-51178.9000108.1I13 I45 T47 L105 L109 V117 V118 I119 S120I11-I13 HydrophobicContact CG2-CD1 4.33Å; I11-I13 HydrophobicContact CG2-CG1 3.8Å; I11-I45 CarbonylContact C-O 3.58Å; I11-I45 VanDerWaalsContact CA-O 3.32Å; I11-I45 WeakPolarHBondContact CA-O 3.32Å; I11-T47 HydrophobicContact CG2-CG2 4.3Å; I11-L105 HydrophobicContact CD1-CD1 4.11Å; I11-L105 HydrophobicContact CD1-CD2 4.23Å; I11-L109 HydrophobicContact CD1-CD1 4.44Å; I11-V117 HydrophobicContact CD1-CB 3.84Å; I11-V117 HydrophobicContact CD1-CG1 3.85Å; I11-V118 PolarHBondContact N-O 3.11Å; I11-I119 HydrophobicContact CB-CD1 4.41Å; I11-I119 HydrophobicContact CD1-CD1 4.06Å; I11-S120 PolarHBondContact O-N 3.24Å; I11-S120 PolarHBondContact O-OG 2.85Å; I11-S120 VanDerWaalsContact O-OG 3.09Å
12V98.9Very high89.9Confident1 Ų146.7 Ų46.71%0.00624%0.241CC..EExtended strand (participates in β ladder)trans-96.6102.4179.9-1750000108.7L10 M15 I30 I34 I44 I45 F46 T47 S120L10-V12 HydrophobicContact CD2-CG2 3.95Å; L10-V12 HydrophobicContact CG-CG2 3.97Å; V12-M15 HydrophobicContact CG1-CB 4.45Å; V12-M15 HydrophobicContact CG1-CG 4.05Å; V12-M15 HydrophobicContact CG1-SD 3.75Å; V12-I30 HydrophobicContact CG1-CG2 4.12Å; V12-I30 HydrophobicContact CG2-CG2 4.42Å; V12-I34 HydrophobicContact CG2-CD1 4.33Å; V12-I34 HydrophobicContact CG2-CG1 4.39Å; V12-I44 HydrophobicContact CG2-CG2 4.28Å; V12-I45 PolarHBondContact N-O 2.65Å; V12-F46 HydrophobicContact CB-CD1 3.61Å; V12-F46 HydrophobicContact CB-CE1 3.86Å; V12-F46 HydrophobicContact CB-CG 4.43Å; V12-F46 HydrophobicContact CG1-CD1 3.86Å; V12-F46 HydrophobicContact CG1-CE1 3.98Å; V12-F46 HydrophobicContact CG2-CD1 4.16Å; V12-F46 HydrophobicContact CG2-CE1 3.92Å; V12-F46 WeakPolarHBondContact O-CA 3.4Å; V12-T47 PolarHBondContact O-N 3.11Å; V12-S120 WeakPolarHBondContact CA-OG 3.37Å
13I98.9Very high92.8Very high0 Ų041.4 Ų41.40%021%0.207CC..EExtended strand (participates in β ladder)trans-90.6121.4-167.9-62173.1000111.3I11 M15 T47 I119 S120 G121 V122 C127 C128 T131I11-I13 HydrophobicContact CG2-CD1 4.33Å; I11-I13 HydrophobicContact CG2-CG1 3.8Å; I13-M15 PolarHBondContact O-N 3.12Å; I13-T47 WeakPolarHBondContact CA-OG1 3.47Å; I13-I119 HydrophobicContact CD1-CG2 3.86Å; I13-S120 VanDerWaalsContact CB-O 3.26Å; I13-S120 WeakPolarHBondContact CB-O 3.13Å; I13-S120 WeakPolarHBondContact CG1-O 3.47Å; I13-S120 PolarHBondContact N-O 3.01Å; I13-G121 CarbonylContact O-C 3.59Å; I13-G121 VanDerWaalsContact O-CA 3.28Å; I13-G121 WeakPolarHBondContact O-CA 3.2Å; I13-V122 PolarHBondContact O-N 2.88Å; I13-C127 HydrophobicContact CG2-CB 3.47Å; I13-C127 VanDerWaalsContact CG2-CB 3.47Å; I13-C128 HydrophobicContact CD1-CB 4.37Å; I13-T131 HydrophobicContact CD1-CG2 3.98Å
14D98.6Very high95Very high0 Ų041 Ų410%019%0.194CC..  trans48.637.7162.7-53.6-22.1000114.4Q16 F19 T47 H49 K94 V122 C127D14-Q16 PolarHBondContact O-N 3.35Å; D14-F19 HydrophobicContact CB-CD2 4.46Å; D14-F19 HydrophobicContact CB-CE2 4.21Å; D14-F19 VanDerWaalsContact O-CD2 3.23Å; D14-F19 WeakPolarHBondContact O-CD2 3.49Å; D14-T47 WeakPolarHBondContact CA-O 3.35Å; D14-T47 PolarHBondContact N-O 2.72Å; D14-T47 PolarHBondContact N-OG1 2.94Å; D14-T47 VanDerWaalsContact N-OG1 3.1Å; D14-T47 WeakPolarHBondContact OD1-CB 3.36Å; D14-T47 PolarHBondContact OD1-OG1 3.38Å; D14-H49 PolarHBondContact OD1-N 3.21Å; D14-K94 IonicContact OD1-NZ 2.83Å; D14-K94 WeakPolarHBondContact OD2-CE 3.36Å; D14-K94 IonicContact OD2-NZ 2.98Å; D14-K94 PolarHBondContact OD2-NZ 3.1Å; D14-V122 WeakPolarHBondContact O-CG2 3.39Å; D14-C127 WeakPolarHBondContact OD2-CB 3.43Å; D14-C127 PolarHBondContact OD2-SG 3.06Å
15M98.7Very high96.8Very high0 Ų039.5 Ų39.50%020%0.195CC..  trans-77.468.4173.6-70-169.170.600110.5V12 I13 C23 I26 L27 I30 L78 L79 L82V12-M15 HydrophobicContact CG1-CB 4.45Å; V12-M15 HydrophobicContact CG1-CG 4.05Å; V12-M15 HydrophobicContact CG1-SD 3.75Å; I13-M15 PolarHBondContact O-N 3.12Å; M15-C23 VanDerWaalsContact CA-SG 3.55Å; M15-C23 HydrophobicContact CE-CB 3.71Å; M15-I26 HydrophobicContact CE-CD1 4.12Å; M15-I26 HydrophobicContact CE-CG1 3.92Å; M15-I26 HydrophobicContact SD-CD1 4.08Å; M15-I26 HydrophobicContact SD-CG1 4.48Å; M15-L27 HydrophobicContact CE-CB 4.48Å; M15-L27 HydrophobicContact CE-CD1 4.22Å; M15-I30 HydrophobicContact CE-CG1 4.48Å; M15-I30 HydrophobicContact SD-CB 4.29Å; M15-I30 HydrophobicContact SD-CG1 3.97Å; M15-I30 HydrophobicContact SD-CG2 3.94Å; M15-L78 WeakPolarHBondContact O-CA 3.24Å; M15-L78 WeakPolarHBondContact O-CD2 3.38Å; M15-L79 PolarHBondContact O-N 3.26Å; M15-L82 HydrophobicContact CB-CD1 3.56Å; M15-L82 HydrophobicContact CB-CD2 4.48Å; M15-L82 HydrophobicContact CE-CD2 3.97Å; M15-L82 WeakPolarHBondContact O-CD1 3.37Å; M15-L82 HydrophobicContact SD-CD2 3.87Å
16Q98.7Very high97.8Very high0 Ų033.6 Ų33.60%016%0.164CC..BIsolated β-bridgetrans-103.6162.8-174.8-63.9168-95.500111.8D14 E18 F19 R20 Q48 H49 W76 Q77 L78D14-Q16 PolarHBondContact O-N 3.35Å; Q16-E18 VanDerWaalsContact C-N 3.26Å; Q16-E18 PolarHBondContact O-N 2.96Å; Q16-F19 HydrophobicContact CB-CD2 4.29Å; Q16-F19 PolarHBondContact O-N 3.49Å; Q16-R20 PolarHBondContact O-N 3.11Å; Q16-Q48 HydrophobicContact CG-CG 4.33Å; Q16-H49 PolarHBondContact NE2-O 3.31Å; Q16-H49 PolarHBondContact OE1-O 3.06Å; Q16-W76 PolarHBondContact NE2-O 3.05Å; Q16-Q77 CarbonylContact C-O 3.51Å; Q16-Q77 WeakPolarHBondContact CA-O 3.39Å; Q16-Q77 WeakPolarHBondContact CB-O 3.31Å; Q16-L78 HydrophobicContact CG-CD2 4Å
17E98.7Very high98.4Very high42 Ų4233.5 Ų33.520%0.19616%0.164CC..G310 helixtrans-53.7-38.3177.5-76.6-72.7-177.300113.2F19 R20 K74 Q77 L79 P80E17-F19 PolarHBondContact O-N 3.35Å; E17-F19 VanDerWaalsContact O-N 3.15Å; E17-R20 WeakPolarHBondContact O-CB 3.27Å; E17-R20 PolarHBondContact O-N 3.44Å; E17-R20 VanDerWaalsContact O-N 3.14Å; E17-R20 IonicContact OE1-CZ 3.75Å; E17-R20 IonicContact OE1-NE 3.95Å; E17-R20 IonicContact OE1-NH2 2.67Å; E17-R20 PolarHBondContact OE1-NH2 3.29Å; E17-R20 IonicContact OE2-CZ 3.3Å; E17-R20 VanDerWaalsContact OE2-CZ 3.3Å; E17-R20 IonicContact OE2-NE 2.75Å; E17-R20 PolarHBondContact OE2-NE 2.88Å; E17-R20 IonicContact OE2-NH2 3.45Å; E17-R20 PolarHBondContact OE2-NH2 2.83Å; E17-K74 WeakPolarHBondContact CB-O 3.27Å; E17-K74 WeakPolarHBondContact CG-O 3.26Å; E17-Q77 HydrophobicContact CG-CB 4.41Å; E17-Q77 PolarHBondContact N-O 3.41Å; E17-L79 HydrophobicContact CG-CD2 4.26Å; E17-P80 WeakPolarHBondContact OE1-CD 3.25Å
18E98.4Very high98.5Very high92 Ų9238.2 Ų38.243%0.4318%0.182SC..G310 helixtrans-51.7-36.9173.7-178.964.3-162.500112.7Q16 I69 E75Q16-E18 VanDerWaalsContact C-N 3.26Å; Q16-E18 PolarHBondContact O-N 2.96Å; E18-I69 HydrophobicContact CB-CD1 3.7Å; E18-I69 HydrophobicContact CB-CG1 4.29Å; E18-I69 HydrophobicContact CG-CD1 3.58Å; E18-I69 HydrophobicContact CG-CG1 3.92Å; E18-E75 HydrophobicContact CB-CB 4.17Å; E18-E75 PolarHBondContact N-O 2.84Å; E18-E75 WeakPolarHBondContact OE2-CB 3.36Å
19F98.4Very high98.6Very high36 Ų3639.2 Ų39.216%0.15819%0.187CC..G310 helixtrans-10414.3-174.1-52.7-65000113.1D14 Q16 E17 P21 L22 C23 I69 V122 M123D14-F19 HydrophobicContact CB-CD2 4.46Å; D14-F19 HydrophobicContact CB-CE2 4.21Å; D14-F19 VanDerWaalsContact O-CD2 3.23Å; D14-F19 WeakPolarHBondContact O-CD2 3.49Å; Q16-F19 HydrophobicContact CB-CD2 4.29Å; Q16-F19 PolarHBondContact O-N 3.49Å; E17-F19 PolarHBondContact O-N 3.35Å; E17-F19 VanDerWaalsContact O-N 3.15Å; F19-P21 VanDerWaalsContact C-CD 3.43Å; F19-P21 VanDerWaalsContact C-N 3.33Å; F19-P21 VanDerWaalsContact O-N 3.12Å; F19-L22 WeakPolarHBondContact O-CB 3.45Å; F19-L22 PolarHBondContact O-N 3.1Å; F19-C23 PolarHBondContact O-N 2.88Å; F19-C23 PolarHBondContact O-SG 2.93Å; F19-C23 VanDerWaalsContact O-SG 3.33Å; F19-I69 HydrophobicContact CE2-CD1 3.68Å; F19-I69 HydrophobicContact CZ-CD1 3.66Å; F19-V122 HydrophobicContact CB-CG2 3.7Å; F19-V122 HydrophobicContact CD2-CG2 4.1Å; F19-V122 HydrophobicContact CG-CG2 4Å; F19-M123 HydrophobicContact CD1-CE 3.81Å; F19-M123 HydrophobicContact CE1-CE 3.81Å
20R98.6Very high98.6Very high52 Ų5239.2 Ų39.220%0.19619%0.187CC..Hα-helixtrans-43.6-47.8-175.4174.1174.6-71.8-81.63114.2Q16 E17 L22 C23 E24 L79 E81Q16-R20 PolarHBondContact O-N 3.11Å; E17-R20 WeakPolarHBondContact O-CB 3.27Å; E17-R20 PolarHBondContact O-N 3.44Å; E17-R20 VanDerWaalsContact O-N 3.14Å; E17-R20 IonicContact OE1-CZ 3.75Å; E17-R20 IonicContact OE1-NE 3.95Å; E17-R20 IonicContact OE1-NH2 2.67Å; E17-R20 PolarHBondContact OE1-NH2 3.29Å; E17-R20 IonicContact OE2-CZ 3.3Å; E17-R20 VanDerWaalsContact OE2-CZ 3.3Å; E17-R20 IonicContact OE2-NE 2.75Å; E17-R20 PolarHBondContact OE2-NE 2.88Å; E17-R20 IonicContact OE2-NH2 3.45Å; E17-R20 PolarHBondContact OE2-NH2 2.83Å; R20-L22 PolarHBondContact O-N 3.02Å; R20-C23 PolarHBondContact O-N 2.87Å; R20-C23 VanDerWaalsContact O-N 3.12Å; R20-E24 HydrophobicContact CG-CG 4.14Å; R20-E24 WeakPolarHBondContact CG-OE1 3.33Å; R20-E24 IonicContact NH1-OE1 3.78Å; R20-E24 WeakPolarHBondContact O-CG 3.39Å; R20-E24 PolarHBondContact O-N 3.43Å; R20-L79 HydrophobicContact CB-CD2 4.16Å; R20-L79 HydrophobicContact CG-CD2 4.49Å; R20-E81 IonicContact CZ-OE1 3.49Å; R20-E81 IonicContact CZ-OE2 3.83Å; R20-E81 IonicContact NH1-OE1 2.77Å; R20-E81 PolarHBondContact NH1-OE1 2.99Å; R20-E81 IonicContact NH1-OE2 3.55Å; R20-E81 IonicContact NH2-OE1 3.63Å; R20-E81 PolarHBondContact NH2-OE1 2.96Å; R20-E81 IonicContact NH2-OE2 3.35Å; R20-E81 PolarHBondContact NH2-OE2 3.1Å
21P98.3Very high98.6Very high89 Ų8940.8 Ų40.858%0.57820%0.196SC*.Hα-helixtrans-60.6-28.2180-24.735.4000114.9F19 Q25F19-P21 VanDerWaalsContact C-CD 3.43Å; F19-P21 VanDerWaalsContact C-N 3.33Å; F19-P21 VanDerWaalsContact O-N 3.12Å; P21-Q25 PolarHBondContact O-NE2 2.85Å; P21-Q25 VanDerWaalsContact O-NE2 3.09Å
22L98.6Very high98.6Very high22 Ų2244.3 Ų44.312%0.11521%0.214CC..Hα-helixtrans-83.2-42.4175-58.5178.9000110.6F19 R20 E24 Q25 V122 M123 A150F19-L22 WeakPolarHBondContact O-CB 3.45Å; F19-L22 PolarHBondContact O-N 3.1Å; R20-L22 PolarHBondContact O-N 3.02Å; L22-E24 VanDerWaalsContact C-N 3.34Å; L22-E24 PolarHBondContact O-N 2.95Å; L22-Q25 WeakPolarHBondContact O-CB 3.4Å; L22-Q25 PolarHBondContact O-N 2.92Å; L22-V122 HydrophobicContact CB-CG1 3.86Å; L22-M123 HydrophobicContact CD1-CE 3.64Å; L22-M123 HydrophobicContact CD1-CG 3.71Å; L22-M123 HydrophobicContact CD1-SD 3.78Å; L22-A150 HydrophobicContact CB-CB 4.3Å; L22-A150 WeakPolarHBondContact O-CB 3.45Å
23C98.6Very high98.6Very high0 Ų044.2 Ų44.20%021%0.214CC..Hα-helixtrans-61.2-40-179.5-65.60000112.8M15 F19 R20 Q25 I26 L27 L79M15-C23 VanDerWaalsContact CA-SG 3.55Å; M15-C23 HydrophobicContact CE-CB 3.71Å; F19-C23 PolarHBondContact O-N 2.88Å; F19-C23 PolarHBondContact O-SG 2.93Å; F19-C23 VanDerWaalsContact O-SG 3.33Å; R20-C23 PolarHBondContact O-N 2.87Å; R20-C23 VanDerWaalsContact O-N 3.12Å; C23-Q25 PolarHBondContact O-N 3.33Å; C23-Q25 VanDerWaalsContact O-N 3.16Å; C23-I26 VanDerWaalsContact O-CG1 3.32Å; C23-I26 WeakPolarHBondContact O-CG1 3.17Å; C23-I26 PolarHBondContact O-N 3.41Å; C23-L27 WeakPolarHBondContact O-CB 3.2Å; C23-L27 PolarHBondContact O-N 2.93Å; C23-L79 HydrophobicContact CB-CD1 3.37Å; C23-L79 HydrophobicContact CB-CG 4.4Å
24E98.3Very high98.6Very high113 Ų11344.2 Ų44.253%0.52821%0.214SC..THydrogen-bonded Turntrans-57.3-30.4179.9-77.5174.4172.700112.9R20 L22 I26R20-E24 HydrophobicContact CG-CG 4.14Å; R20-E24 WeakPolarHBondContact CG-OE1 3.33Å; R20-E24 IonicContact NH1-OE1 3.78Å; R20-E24 WeakPolarHBondContact O-CG 3.39Å; R20-E24 PolarHBondContact O-N 3.43Å; L22-E24 VanDerWaalsContact C-N 3.34Å; L22-E24 PolarHBondContact O-N 2.95Å; E24-I26 PolarHBondContact O-N 2.98Å
25Q98.1Very high98.5Very high135 Ų13547.5 Ų47.563%0.63123%0.231SC*.THydrogen-bonded Turntrans-67.9-25.1179.6-60.317547.700113P21 L22 C23P21-Q25 PolarHBondContact O-NE2 2.85Å; P21-Q25 VanDerWaalsContact O-NE2 3.09Å; L22-Q25 WeakPolarHBondContact O-CB 3.4Å; L22-Q25 PolarHBondContact O-N 2.92Å; C23-Q25 PolarHBondContact O-N 3.33Å; C23-Q25 VanDerWaalsContact O-N 3.16Å
26I98.6Very high98.5Very high7 Ų749.8 Ų49.84%0.03624%0.24CC..THydrogen-bonded Turntrans-118.2-14.4-174.658.8169.1000113.4M15 C23 E24 K28 E29 I30 V122 A150M15-I26 HydrophobicContact CE-CD1 4.12Å; M15-I26 HydrophobicContact CE-CG1 3.92Å; M15-I26 HydrophobicContact SD-CD1 4.08Å; M15-I26 HydrophobicContact SD-CG1 4.48Å; C23-I26 VanDerWaalsContact O-CG1 3.32Å; C23-I26 WeakPolarHBondContact O-CG1 3.17Å; C23-I26 PolarHBondContact O-N 3.41Å; E24-I26 PolarHBondContact O-N 2.98Å; I26-K28 VanDerWaalsContact C-N 3.3Å; I26-K28 PolarHBondContact O-N 3.38Å; I26-K28 VanDerWaalsContact O-N 3.13Å; I26-E29 PolarHBondContact O-N 3.44Å; I26-I30 HydrophobicContact CB-CG1 4.19Å; I26-I30 HydrophobicContact CD1-CG1 4.13Å; I26-I30 HydrophobicContact CG1-CG1 4.18Å; I26-I30 WeakPolarHBondContact O-CG1 3.38Å; I26-I30 PolarHBondContact O-N 3.29Å; I26-V122 HydrophobicContact CD1-CG1 4.06Å; I26-A150 HydrophobicContact CD1-CB 4.38Å; I26-A150 HydrophobicContact CG1-CB 4.48Å; I26-A150 HydrophobicContact CG2-CB 3.92Å
27L98.7Very high98.4Very high28 Ų2849.8 Ų49.815%0.14724%0.24CC..Hα-helixtrans-47.6-47.8-171.6179.164.3000113.5M15 C23 E29 I30 N31 E81 L82M15-L27 HydrophobicContact CE-CB 4.48Å; M15-L27 HydrophobicContact CE-CD1 4.22Å; C23-L27 WeakPolarHBondContact O-CB 3.2Å; C23-L27 PolarHBondContact O-N 2.93Å; L27-E29 PolarHBondContact O-N 3.36Å; L27-I30 PolarHBondContact O-N 2.92Å; L27-N31 PolarHBondContact O-N 2.96Å; L27-E81 HydrophobicContact CD1-CB 4.26Å; L27-E81 HydrophobicContact CD2-CB 3.7Å; L27-E81 HydrophobicContact CD2-CG 4.41Å; L27-L82 HydrophobicContact CD1-CD2 3.82Å; L27-L82 HydrophobicContact CD1-CG 4.16Å
28K98.5Very high98.3Very high159 Ų15951 Ų5169%0.69124%0.243SC*.Hα-helixtrans-59.4-49.4179.2-179.1-179.3176-178.30112I26 I30 N31 L32I26-K28 VanDerWaalsContact C-N 3.3Å; I26-K28 PolarHBondContact O-N 3.38Å; I26-K28 VanDerWaalsContact O-N 3.13Å; K28-I30 VanDerWaalsContact C-N 3.31Å; K28-I30 PolarHBondContact O-N 2.96Å; K28-N31 PolarHBondContact O-N 3.05Å; K28-L32 HydrophobicContact CG-CD1 4.33Å; K28-L32 VanDerWaalsContact O-CG 3.32Å; K28-L32 WeakPolarHBondContact O-CG 3.49Å; K28-L32 PolarHBondContact O-N 3.15Å; K28-L32 VanDerWaalsContact O-N 3.09Å
29E98.7Very high98.2Very high47 Ų4752.8 Ų52.822%0.2225%0.251CS..Hα-helixtrans-68.7-32.9-179.1-74.5-61145.600112.1I26 L27 T33 C174 R178I26-E29 PolarHBondContact O-N 3.44Å; L27-E29 PolarHBondContact O-N 3.36Å; E29-T33 WeakPolarHBondContact O-CB 3.49Å; E29-T33 PolarHBondContact O-N 3.39Å; E29-T33 PolarHBondContact O-OG1 3.49Å; E29-C174 HydrophobicContact CB-CB 4.01Å; E29-R178 IonicContact OE2-CZ 3.77Å; E29-R178 IonicContact OE2-NH1 2.82Å; E29-R178 PolarHBondContact OE2-NH1 2.68Å; E29-R178 IonicContact OE2-NH2 3.93Å; E29-R178 PolarHBondContact OE2-NH2 3.39Å
30I98.8Very high98Very high0 Ų055.2 Ų55.20%026%0.259CS..Hα-helixtrans-65.8-50.2174.3-64.8-55.1000111.3V12 M15 I26 L27 K28 L32 T33 I34 L82 G148V12-I30 HydrophobicContact CG1-CG2 4.12Å; V12-I30 HydrophobicContact CG2-CG2 4.42Å; M15-I30 HydrophobicContact CE-CG1 4.48Å; M15-I30 HydrophobicContact SD-CB 4.29Å; M15-I30 HydrophobicContact SD-CG1 3.97Å; M15-I30 HydrophobicContact SD-CG2 3.94Å; I26-I30 HydrophobicContact CB-CG1 4.19Å; I26-I30 HydrophobicContact CD1-CG1 4.13Å; I26-I30 HydrophobicContact CG1-CG1 4.18Å; I26-I30 WeakPolarHBondContact O-CG1 3.38Å; I26-I30 PolarHBondContact O-N 3.29Å; L27-I30 PolarHBondContact O-N 2.92Å; K28-I30 VanDerWaalsContact C-N 3.31Å; K28-I30 PolarHBondContact O-N 2.96Å; I30-L32 VanDerWaalsContact C-N 3.34Å; I30-L32 PolarHBondContact O-N 3.19Å; I30-T33 CarbonylContact O-C 3.52Å; I30-T33 WeakPolarHBondContact O-CA 3.42Å; I30-T33 WeakPolarHBondContact O-CB 3.46Å; I30-T33 PolarHBondContact O-N 2.85Å; I30-I34 HydrophobicContact CG2-CD1 3.69Å; I30-I34 HydrophobicContact CG2-CG1 4.21Å; I30-I34 WeakPolarHBondContact O-CG1 3.29Å; I30-I34 PolarHBondContact O-N 3.26Å; I30-L82 HydrophobicContact CG2-CD2 4.02Å; I30-G148 WeakPolarHBondContact CD1-O 3.41Å
31N98.7Very high97.9Very high33 Ų3361.7 Ų61.718%0.17629%0.289CS..Hα-helixtrans-61.7-40.2178.4-79.3-17.9000112.5L27 K28 T33 I34 N35 E81 D83L27-N31 PolarHBondContact O-N 2.96Å; K28-N31 PolarHBondContact O-N 3.05Å; N31-T33 PolarHBondContact O-N 2.99Å; N31-I34 PolarHBondContact O-N 2.82Å; N31-N35 WeakPolarHBondContact O-CB 3.47Å; N31-N35 VanDerWaalsContact O-CG 3.26Å; N31-N35 PolarHBondContact O-N 3.14Å; N31-N35 PolarHBondContact O-ND2 3.26Å; N31-E81 PolarHBondContact ND2-O 2.91Å; N31-D83 PolarHBondContact OD1-N 2.88Å; N31-D83 VanDerWaalsContact OD1-N 3.07Å
32L98.6Very high97.8Very high74 Ų7458.1 Ų58.139%0.38727%0.265SS..Hα-helixtrans-60.6-35.9172.7-70.7174.1000112.1K28 I30 R36 R178K28-L32 HydrophobicContact CG-CD1 4.33Å; K28-L32 VanDerWaalsContact O-CG 3.32Å; K28-L32 WeakPolarHBondContact O-CG 3.49Å; K28-L32 PolarHBondContact O-N 3.15Å; K28-L32 VanDerWaalsContact O-N 3.09Å; I30-L32 VanDerWaalsContact C-N 3.34Å; I30-L32 PolarHBondContact O-N 3.19Å; L32-R36 PolarHBondContact O-N 2.97Å; L32-R36 VanDerWaalsContact O-N 3.17Å; L32-R178 WeakPolarHBondContact O-CD 3.47Å
33T98.7Very high97.7Very high0 Ų058.4 Ų58.40%027%0.268CS..Hα-helixtrans-76.1-39.3179.4-55.80000112.1L10 E29 I30 N31 R36 C37 L145 C174 F177 R178L10-T33 HydrophobicContact CD1-CG2 4.26Å; L10-T33 HydrophobicContact CD2-CG2 4.09Å; E29-T33 WeakPolarHBondContact O-CB 3.49Å; E29-T33 PolarHBondContact O-N 3.39Å; E29-T33 PolarHBondContact O-OG1 3.49Å; I30-T33 CarbonylContact O-C 3.52Å; I30-T33 WeakPolarHBondContact O-CA 3.42Å; I30-T33 WeakPolarHBondContact O-CB 3.46Å; I30-T33 PolarHBondContact O-N 2.85Å; N31-T33 PolarHBondContact O-N 2.99Å; T33-R36 PolarHBondContact O-N 3.11Å; T33-C37 WeakPolarHBondContact O-CB 3.29Å; T33-C37 PolarHBondContact O-N 2.81Å; T33-C37 PolarHBondContact O-SG 3.22Å; T33-L145 HydrophobicContact CG2-CD1 4.28Å; T33-C174 WeakPolarHBondContact OG1-CB 3.49Å; T33-F177 HydrophobicContact CG2-CD1 3.57Å; T33-F177 HydrophobicContact CG2-CE1 3.75Å; T33-R178 HydrophobicContact CG2-CG 4.4Å; T33-R178 PolarHBondContact OG1-NH1 2.81Å
34I98.5Very high97.7Very high0 Ų058.8 Ų58.80%027%0.27CS..Hα-helixtrans-56.6-53.8170.9-74.5170000109.5L10 V12 I30 N31 R36 C37 R38 I44 F46 L82 D83L10-I34 HydrophobicContact CD2-CG1 3.91Å; V12-I34 HydrophobicContact CG2-CD1 4.33Å; V12-I34 HydrophobicContact CG2-CG1 4.39Å; I30-I34 HydrophobicContact CG2-CD1 3.69Å; I30-I34 HydrophobicContact CG2-CG1 4.21Å; I30-I34 WeakPolarHBondContact O-CG1 3.29Å; I30-I34 PolarHBondContact O-N 3.26Å; N31-I34 PolarHBondContact O-N 2.82Å; I34-R36 VanDerWaalsContact C-N 3.28Å; I34-R36 PolarHBondContact O-N 3.28Å; I34-C37 WeakPolarHBondContact O-CA 3.41Å; I34-C37 WeakPolarHBondContact O-CB 3.24Å; I34-C37 PolarHBondContact O-N 2.84Å; I34-R38 WeakPolarHBondContact O-CG 3.22Å; I34-R38 PolarHBondContact O-N 3.41Å; I34-I44 HydrophobicContact CG2-CD1 4.05Å; I34-F46 HydrophobicContact CD1-CE1 3.91Å; I34-F46 HydrophobicContact CD1-CZ 3.92Å; I34-L82 HydrophobicContact CD1-CD2 4.42Å; I34-D83 HydrophobicContact CG2-CB 4.09Å; I34-D83 WeakPolarHBondContact CG2-O 3.36Å; I34-D83 WeakPolarHBondContact CG2-OD2 3.39Å
35N97.8Very high97.7Very high69 Ų6953.4 Ų53.437%0.36925%0.245SC..Hα-helixtrans-54.6-45.7178.8-73.5-22.3000111.8N31 C37 R38 E39 D83N31-N35 WeakPolarHBondContact O-CB 3.47Å; N31-N35 VanDerWaalsContact O-CG 3.26Å; N31-N35 PolarHBondContact O-N 3.14Å; N31-N35 PolarHBondContact O-ND2 3.26Å; N35-C37 PolarHBondContact O-N 3.23Å; N35-R38 WeakPolarHBondContact O-CB 3.4Å; N35-R38 PolarHBondContact O-N 2.71Å; N35-E39 WeakPolarHBondContact O-CG 3.39Å; N35-E39 PolarHBondContact O-N 3.28Å; N35-D83 PolarHBondContact OD1-OD2 3.46Å; N35-D83 VanDerWaalsContact OD1-OD2 3.13Å
36R97.6Very high97.7Very high48 Ų4847 Ų4718%0.18122%0.215CC..Hα-helixtrans-64.6-38.6176.9-174.956.8165-168.3-7.7112.9L32 T33 I34 R38 E39 R40 R178 L181 T182L32-R36 PolarHBondContact O-N 2.97Å; L32-R36 VanDerWaalsContact O-N 3.17Å; T33-R36 PolarHBondContact O-N 3.11Å; I34-R36 VanDerWaalsContact C-N 3.28Å; I34-R36 PolarHBondContact O-N 3.28Å; R36-R38 VanDerWaalsContact C-N 3.31Å; R36-E39 WeakPolarHBondContact CD-OE2 3.38Å; R36-E39 IonicContact CZ-OE2 3.52Å; R36-E39 IonicContact NE-OE2 2.79Å; R36-E39 IonicContact NH1-OE2 3.8Å; R36-E39 PolarHBondContact NH1-OE2 2.79Å; R36-E39 PolarHBondContact O-N 2.86Å; R36-R40 VanDerWaalsContact NH2-NH2 3.14Å; R36-R40 WeakPolarHBondContact O-CG 3.23Å; R36-R40 PolarHBondContact O-N 2.99Å; R36-R178 HydrophobicContact CB-CB 4.36Å; R36-R178 HydrophobicContact CB-CG 3.76Å; R36-R178 HydrophobicContact CG-CB 3.88Å; R36-R178 HydrophobicContact CG-CG 3.81Å; R36-R178 PolarHBondContact NE-O 3.41Å; R36-L181 HydrophobicContact CG-CB 4.37Å; R36-L181 HydrophobicContact CG-CD1 4.01Å; R36-T182 VanDerWaalsContact NH2-CG2 3.26Å
37C97.2Very high97.7Very high0 Ų046.7 Ų46.70%021%0.214CC..Hα-helixtrans-61.7-41.9174.7-71.40000110.8T33 I34 N35 R40 K41 V42 I44T33-C37 WeakPolarHBondContact O-CB 3.29Å; T33-C37 PolarHBondContact O-N 2.81Å; T33-C37 PolarHBondContact O-SG 3.22Å; I34-C37 WeakPolarHBondContact O-CA 3.41Å; I34-C37 WeakPolarHBondContact O-CB 3.24Å; I34-C37 PolarHBondContact O-N 2.84Å; N35-C37 PolarHBondContact O-N 3.23Å; C37-R40 CarbonylContact O-C 3.59Å; C37-R40 PolarHBondContact O-N 3.09Å; C37-K41 PolarHBondContact O-N 3.32Å; C37-V42 HydrophobicContact CB-CB 3.81Å; C37-V42 HydrophobicContact CB-CG1 4.15Å; C37-V42 PolarHBondContact O-N 3.44Å; C37-I44 HydrophobicContact CB-CD1 3.91Å; C37-I44 HydrophobicContact CB-CG1 3.79Å
38R96.3Very high97.7Very high68 Ų6845.8 Ų45.826%0.25721%0.209SC..Hα-helixtrans-61-50.5175.6-64-175.1-169.7-57.7-6.7112.2I34 N35 R36 R40 K41 I44 D83 D88I34-R38 WeakPolarHBondContact O-CG 3.22Å; I34-R38 PolarHBondContact O-N 3.41Å; N35-R38 WeakPolarHBondContact O-CB 3.4Å; N35-R38 PolarHBondContact O-N 2.71Å; R36-R38 VanDerWaalsContact C-N 3.31Å; R38-R40 PolarHBondContact O-N 3.09Å; R38-K41 PolarHBondContact O-N 3.3Å; R38-I44 HydrophobicContact CG-CD1 3.62Å; R38-D83 IonicContact CZ-OD2 2.61Å; R38-D83 IonicContact NE-OD2 3.63Å; R38-D83 PolarHBondContact NE-OD2 2.94Å; R38-D83 PolarHBondContact NH2-O 3.46Å; R38-D83 IonicContact NH2-OD2 2.65Å; R38-D88 IonicContact CZ-OD1 3.57Å; R38-D88 IonicContact CZ-OD2 3.82Å; R38-D88 IonicContact NH1-OD1 2.76Å; R38-D88 PolarHBondContact NH1-OD1 3.34Å; R38-D88 IonicContact NH1-OD2 3.01Å; R38-D88 PolarHBondContact NH1-OD2 2.87Å; R38-D88 IonicContact NH2-OD1 3.07Å; R38-D88 IonicContact NH2-OD2 2.92Å; R38-D88 PolarHBondContact NH2-OD2 3.45Å
39E96.3Very high97.7Very high128 Ų12838.8 Ų38.860%0.59818%0.178SC*.Hα-helixtrans-51.9-34.1176.3-72.6172.6-175.700112.3N35 R36N35-E39 WeakPolarHBondContact O-CG 3.39Å; N35-E39 PolarHBondContact O-N 3.28Å; R36-E39 WeakPolarHBondContact CD-OE2 3.38Å; R36-E39 IonicContact CZ-OE2 3.52Å; R36-E39 IonicContact NE-OE2 2.79Å; R36-E39 IonicContact NH1-OE2 3.8Å; R36-E39 PolarHBondContact NH1-OE2 2.79Å; R36-E39 PolarHBondContact O-N 2.86Å
40R95.8Very high97.6Very high88 Ų8836.7 Ų36.733%0.33217%0.169SC..THydrogen-bonded Turntrans-104.27.3-174.1-58.3-60.1-173.4149.615.5113.9R36 C37 R38 V42 L181 T182R36-R40 VanDerWaalsContact NH2-NH2 3.14Å; R36-R40 WeakPolarHBondContact O-CG 3.23Å; R36-R40 PolarHBondContact O-N 2.99Å; C37-R40 CarbonylContact O-C 3.59Å; C37-R40 PolarHBondContact O-N 3.09Å; R38-R40 PolarHBondContact O-N 3.09Å; R40-V42 HydrophobicContact CB-CG2 4.29Å; R40-V42 PolarHBondContact O-N 3.29Å; R40-L181 HydrophobicContact CB-CB 4.37Å; R40-L181 WeakPolarHBondContact CD-O 3.18Å; R40-L181 HydrophobicContact CG-CB 4.01Å; R40-L181 WeakPolarHBondContact CG-O 3.46Å; R40-L181 VanDerWaalsContact CZ-O 3.26Å; R40-L181 PolarHBondContact NE-O 3.19Å; R40-L181 VanDerWaalsContact NE-O 3.09Å; R40-T182 PolarHBondContact NH1-OXT 3.08Å; R40-T182 VanDerWaalsContact NH1-OXT 3.11Å; R40-T182 PolarHBondContact NH2-OXT 2.77Å
41K94.7Very high97.6Very high188 Ų18836.8 Ų36.882%0.81717%0.169SC*.THydrogen-bonded Turntrans53.536.8-178.7-54-177.6179.8-176.50112.6C37 R38C37-K41 PolarHBondContact O-N 3.32Å; R38-K41 PolarHBondContact O-N 3.3Å
42V96.4Very high97.4Very high13 Ų1342.1 Ų42.18%0.07919%0.187CC..  trans-80.8122.9169.7173.20000107.3C37 R40 I44 L181C37-V42 HydrophobicContact CB-CB 3.81Å; C37-V42 HydrophobicContact CB-CG1 4.15Å; C37-V42 PolarHBondContact O-N 3.44Å; R40-V42 HydrophobicContact CB-CG2 4.29Å; R40-V42 PolarHBondContact O-N 3.29Å; V42-I44 PolarHBondContact O-N 3.01Å; V42-L181 HydrophobicContact CG2-CD1 4.08Å; V42-L181 HydrophobicContact CG2-CD2 3.86Å
43P96.7Very high97.2Very high29 Ų2943.7 Ų43.719%0.18819%0.192CC..  trans-54.3137.5174.7-26.433.7000112.2Y8 A9 L10 Q112Y8-P43 WeakPolarHBondContact O-CD 3.3Å; A9-P43 CarbonylContact C-O 3.47Å; A9-P43 WeakPolarHBondContact CA-O 3.43Å; A9-P43 HydrophobicContact CB-CB 4.22Å; L10-P43 PolarHBondContact N-O 3.11Å; P43-Q112 HydrophobicContact CG-CB 4.28Å; P43-Q112 HydrophobicContact CG-CG 4.37Å
44I98.3Very high96.8Very high7 Ų748.3 Ų48.34%0.03622%0.217CC..EExtended strand (participates in β ladder)trans-116130.4175.4-58.7148.6000107.3L10 V12 I34 C37 R38 V42 F46L10-I44 HydrophobicContact CB-CG1 4.42Å; L10-I44 HydrophobicContact CD2-CG1 4.48Å; L10-I44 HydrophobicContact CD2-CG2 4.47Å; L10-I44 WeakPolarHBondContact O-CA 3.47Å; V12-I44 HydrophobicContact CG2-CG2 4.28Å; I34-I44 HydrophobicContact CG2-CD1 4.05Å; C37-I44 HydrophobicContact CB-CD1 3.91Å; C37-I44 HydrophobicContact CB-CG1 3.79Å; R38-I44 HydrophobicContact CG-CD1 3.62Å; V42-I44 PolarHBondContact O-N 3.01Å; I44-F46 HydrophobicContact CB-CE2 4.42Å; I44-F46 HydrophobicContact CG2-CD2 4.13Å; I44-F46 HydrophobicContact CG2-CE1 4.38Å; I44-F46 HydrophobicContact CG2-CE2 3.43Å; I44-F46 VanDerWaalsContact CG2-CE2 3.43Å; I44-F46 HydrophobicContact CG2-CZ 3.58Å
45I98.7Very high96.5Very high1 Ų158.9 Ų58.91%0.00526%0.257CS..EExtended strand (participates in β ladder)trans-128.3119.5-178.9-54.9169.6000107.6L10 I11 V12 Y89 L91 L105 I108 L109L10-I45 PolarHBondContact O-N 3.35Å; I11-I45 CarbonylContact C-O 3.58Å; I11-I45 VanDerWaalsContact CA-O 3.32Å; I11-I45 WeakPolarHBondContact CA-O 3.32Å; V12-I45 PolarHBondContact N-O 2.65Å; I45-Y89 HydrophobicContact CG1-CD2 4.29Å; I45-L91 HydrophobicContact CG2-CD1 3.87Å; I45-L91 HydrophobicContact CG2-CG 3.97Å; I45-L105 HydrophobicContact CD1-CD1 3.87Å; I45-L105 HydrophobicContact CG2-CD1 3.98Å; I45-I108 HydrophobicContact CD1-CG2 3.75Å; I45-I108 HydrophobicContact CG1-CG2 4.36Å; I45-L109 HydrophobicContact CD1-CD2 3.63Å; I45-L109 HydrophobicContact CD1-CG 4.22Å
46F98.8Very high96.3Very high0 Ų062 Ų620%027%0.272CS..EExtended strand (participates in β ladder)trans-94.4148.8174.3-60.4-91.7000109.8V12 I34 I44 L78 I84 D88 Y89 I90 L91V12-F46 HydrophobicContact CB-CD1 3.61Å; V12-F46 HydrophobicContact CB-CE1 3.86Å; V12-F46 HydrophobicContact CB-CG 4.43Å; V12-F46 HydrophobicContact CG1-CD1 3.86Å; V12-F46 HydrophobicContact CG1-CE1 3.98Å; V12-F46 HydrophobicContact CG2-CD1 4.16Å; V12-F46 HydrophobicContact CG2-CE1 3.92Å; V12-F46 WeakPolarHBondContact O-CA 3.4Å; I34-F46 HydrophobicContact CD1-CE1 3.91Å; I34-F46 HydrophobicContact CD1-CZ 3.92Å; I44-F46 HydrophobicContact CB-CE2 4.42Å; I44-F46 HydrophobicContact CG2-CD2 4.13Å; I44-F46 HydrophobicContact CG2-CE1 4.38Å; I44-F46 HydrophobicContact CG2-CE2 3.43Å; I44-F46 VanDerWaalsContact CG2-CE2 3.43Å; I44-F46 HydrophobicContact CG2-CZ 3.58Å; F46-L78 HydrophobicContact CB-CD1 3.96Å; F46-L78 HydrophobicContact CD1-CD1 4.49Å; F46-L78 HydrophobicContact CG-CD1 4.37Å; F46-I84 HydrophobicContact CD1-CD1 4.44Å; F46-I84 HydrophobicContact CD1-CG1 4.21Å; F46-I84 HydrophobicContact CE1-CD1 4.44Å; F46-I84 HydrophobicContact CE1-CG1 3.79Å; F46-I84 HydrophobicContact CE2-CG1 4.12Å; F46-I84 HydrophobicContact CE2-CG2 4.29Å; F46-I84 HydrophobicContact CZ-CB 4.49Å; F46-I84 HydrophobicContact CZ-CG1 3.74Å; F46-D88 HydrophobicContact CD2-CB 4Å; F46-D88 HydrophobicContact CE2-CB 3.79Å; F46-D88 WeakPolarHBondContact CE2-OD2 3.35Å; F46-Y89 PolarHBondContact N-O 2.95Å; F46-I90 HydrophobicContact CB-CG1 4.35Å; F46-I90 HydrophobicContact CB-CG2 4.49Å; F46-L91 PolarHBondContact O-N 3.13Å
47T98.7Very high96.2Very high0 Ų060.1 Ų60.10%027%0.266CS..EExtended strand (participates in β ladder)trans-118.1147.3168.872.60000110.7I11 V12 I13 D14 L91 K94 A99I11-T47 HydrophobicContact CG2-CG2 4.3Å; V12-T47 PolarHBondContact O-N 3.11Å; I13-T47 WeakPolarHBondContact CA-OG1 3.47Å; D14-T47 WeakPolarHBondContact CA-O 3.35Å; D14-T47 PolarHBondContact N-O 2.72Å; D14-T47 PolarHBondContact N-OG1 2.94Å; D14-T47 VanDerWaalsContact N-OG1 3.1Å; D14-T47 WeakPolarHBondContact OD1-CB 3.36Å; D14-T47 PolarHBondContact OD1-OG1 3.38Å; T47-L91 HydrophobicContact CG2-CB 4.34Å; T47-L91 HydrophobicContact CG2-CD1 4.45Å; T47-K94 HydrophobicContact CG2-CD 4.22Å; T47-A99 HydrophobicContact CG2-CB 3.9Å
48Q98.1Very high95.9Very high10 Ų1060.6 Ų60.65%0.04727%0.27CS..  trans-127.7115.2170.7-69.9-179.8-76.700109.3Q16 W76 L78 I90 L91 S92Q16-Q48 HydrophobicContact CG-CG 4.33Å; Q48-W76 HydrophobicContact CB-CZ2 3.79Å; Q48-W76 HydrophobicContact CG-CZ2 4.38Å; Q48-W76 PolarHBondContact NE2-O 3.06Å; Q48-W76 VanDerWaalsContact OE1-CH2 3.26Å; Q48-L78 HydrophobicContact CG-CD1 3.86Å; Q48-L78 HydrophobicContact CG-CD2 3.72Å; Q48-L78 HydrophobicContact CG-CG 3.51Å; Q48-I90 HydrophobicContact CG-CG2 4.12Å; Q48-L91 PolarHBondContact N-O 3.05Å; Q48-S92 PolarHBondContact OE1-OG 3.48Å
49H98.4Very high95.8Very high12 Ų1258.9 Ų58.96%0.05627%0.273CS..  trans-75.9127.7171.8178.473.4000110.6D14 Q16 H51 W76 K94 K95D14-H49 PolarHBondContact OD1-N 3.21Å; Q16-H49 PolarHBondContact NE2-O 3.31Å; Q16-H49 PolarHBondContact OE1-O 3.06Å; H49-H51 AromaticContact CE1-CD2 3.95Å; H49-H51 AromaticContact CE1-NE2 3.27Å; H49-H51 PolarHBondContact CE1-NE2 3.38Å; H49-H51 VanDerWaalsContact CE1-NE2 3.27Å; H49-H51 AromaticContact NE2-CD2 3.64Å; H49-H51 AromaticContact NE2-NE2 3.3Å; H49-H51 PolarHBondContact NE2-NE2 2.88Å; H49-W76 PolarHBondContact O-NE1 3.21Å; H49-K94 VanDerWaalsContact CA-O 3.3Å; H49-K94 WeakPolarHBondContact CA-O 3.17Å; H49-K94 PolarHBondContact ND1-O 3.17Å; H49-K95 PolarHBondContact CE1-O 2.99Å
50G97.8Very high95.8Very high2 Ų260.1 Ų60.12%0.02128%0.279CS..  trans-173.4164.2171.400000114.5I69 K94G50-I69 CarbonylContact C-O 3.52Å; G50-I69 WeakPolarHBondContact CA-O 3.31Å; G50-K94 PolarHBondContact N-O 3.18Å; G50-K94 VanDerWaalsContact N-O 3.12Å
51H97.7Very high95.8Very high2 Ų256.9 Ų56.91%0.00927%0.268CS..BIsolated β-bridgetrans-119.4128.3-174.4-69.2-88.6000110.6H49 L54 D57 A68 I69 Y71H49-H51 AromaticContact CE1-CD2 3.95Å; H49-H51 AromaticContact CE1-NE2 3.27Å; H49-H51 PolarHBondContact CE1-NE2 3.38Å; H49-H51 VanDerWaalsContact CE1-NE2 3.27Å; H49-H51 AromaticContact NE2-CD2 3.64Å; H49-H51 AromaticContact NE2-NE2 3.3Å; H49-H51 PolarHBondContact NE2-NE2 2.88Å; H51-L54 HydrophobicContact CB-CD2 3.65Å; H51-D57 WeakPolarHBondContact CB-OD1 3.43Å; H51-D57 PolarHBondContact CE1-O 3.44Å; H51-D57 IonicContact CG-OD1 3.28Å; H51-D57 PolarHBondContact ND1-O 3.18Å; H51-D57 VanDerWaalsContact ND1-O 3.1Å; H51-D57 IonicContact ND1-OD1 3.19Å; H51-D57 PolarHBondContact ND1-OD1 2.95Å; H51-A68 HydrophobicContact CB-CB 4.25Å; H51-I69 PolarHBondContact N-O 3.3Å; H51-Y71 WeakPolarHBondContact O-CB 3.29Å; H51-Y71 PolarHBondContact O-N 2.74Å
52R95Very high95.9Very high145 Ų14548.6 Ų48.655%0.54723%0.234SC..SBendtrans-93.8-44.3178.3-70-179.2-178-92.211.6111D57 Y71R52-D57 PolarHBondContact N-OD2 3.24Å; R52-Y71 HydrophobicContact CG-CD1 4.28Å; R52-Y71 HydrophobicContact CG-CD2 3.85Å; R52-Y71 HydrophobicContact CG-CG 3.62Å; R52-Y71 VanDerWaalsContact CZ-CE1 3.45Å; R52-Y71 VanDerWaalsContact NH1-CD1 3.34Å; R52-Y71 PolarHBondContact NH2-OH 3.23Å
53Q93.5Very high95.9Very high107 Ų10753.1 Ų53.150%0.526%0.257SS..  trans-134.895.3-177.1-64.7-171.73700109.1R55 L56 D57Q53-R55 PolarHBondContact O-N 2.72Å; Q53-L56 HydrophobicContact CB-CB 4.27Å; Q53-L56 HydrophobicContact CB-CD1 4.32Å; Q53-L56 HydrophobicContact CB-CG 4.33Å; Q53-L56 WeakPolarHBondContact O-CA 3.35Å; Q53-L56 PolarHBondContact O-N 3.15Å; Q53-D57 VanDerWaalsContact C-OD1 3.24Å; Q53-D57 PolarHBondContact N-OD2 3.05Å; Q53-D57 VanDerWaalsContact N-OD2 3.12Å; Q53-D57 VanDerWaalsContact O-CG 3.27Å; Q53-D57 PolarHBondContact O-N 3.27Å
54L91.4Very high95.9Very high97 Ų9758.7 Ų58.751%0.50828%0.28SS..Hα-helixtrans-52.8-36.3-176.5-61.4178.8000112.7H51 L56 A58 A68H51-L54 HydrophobicContact CB-CD2 3.65Å; L54-L56 PolarHBondContact O-N 3.23Å; L54-L56 VanDerWaalsContact O-N 3.1Å; L54-A58 HydrophobicContact CB-CB 4.11Å; L54-A58 HydrophobicContact CD2-CB 4.27Å; L54-A58 WeakPolarHBondContact O-CB 3.25Å; L54-A58 PolarHBondContact O-N 3.41Å; L54-A68 HydrophobicContact CD2-CB 3.37Å
55R92.4Very high95.8Very high223 Ų22364.6 Ų64.684%0.84230%0.302SS*.Hα-helixtrans-60.7-22.3177-139.3-170-57103.5-2.4114.4Q53Q53-R55 PolarHBondContact O-N 2.72Å
56L92.9Very high95.6Very high133 Ų13367.8 Ų67.870%0.69634%0.336SS*.Hα-helixtrans-113-33.4-177.2-60.2-177.5000113Q53 L54Q53-L56 HydrophobicContact CB-CB 4.27Å; Q53-L56 HydrophobicContact CB-CD1 4.32Å; Q53-L56 HydrophobicContact CB-CG 4.33Å; Q53-L56 WeakPolarHBondContact O-CA 3.35Å; Q53-L56 PolarHBondContact O-N 3.15Å; L54-L56 PolarHBondContact O-N 3.23Å; L54-L56 VanDerWaalsContact O-N 3.1Å
57D94.5Very high95.5Very high9 Ų971.4 Ų71.45%0.04836%0.361CS..Hα-helixtrans-119.5-6.1-170.366.523.5000115.3H51 R52 Q53 K95 R96H51-D57 WeakPolarHBondContact CB-OD1 3.43Å; H51-D57 PolarHBondContact CE1-O 3.44Å; H51-D57 IonicContact CG-OD1 3.28Å; H51-D57 PolarHBondContact ND1-O 3.18Å; H51-D57 VanDerWaalsContact ND1-O 3.1Å; H51-D57 IonicContact ND1-OD1 3.19Å; H51-D57 PolarHBondContact ND1-OD1 2.95Å; R52-D57 PolarHBondContact N-OD2 3.24Å; Q53-D57 VanDerWaalsContact C-OD1 3.24Å; Q53-D57 PolarHBondContact N-OD2 3.05Å; Q53-D57 VanDerWaalsContact N-OD2 3.12Å; Q53-D57 VanDerWaalsContact O-CG 3.27Å; Q53-D57 PolarHBondContact O-N 3.27Å; D57-K95 HydrophobicContact CB-CD 3.75Å; D57-K95 HydrophobicContact CB-CG 4.13Å; D57-R96 PolarHBondContact O-NH1 3.13Å; D57-R96 PolarHBondContact O-NH2 3.47Å
58A91.4Very high95.3Very high11 Ų1173 Ų739%0.09137%0.374CS..  trans-59.5-68179.200000111.4L54 V62 R96L54-A58 HydrophobicContact CB-CB 4.11Å; L54-A58 HydrophobicContact CD2-CB 4.27Å; L54-A58 WeakPolarHBondContact O-CB 3.25Å; L54-A58 PolarHBondContact O-N 3.41Å; A58-V62 HydrophobicContact CB-CB 3.67Å; A58-V62 HydrophobicContact CB-CG1 3.9Å; A58-V62 HydrophobicContact CB-CG2 3.82Å; A58-R96 PolarHBondContact O-NH1 3.15Å; A58-R96 PolarHBondContact O-NH2 3.44Å
59G93.8Very high95.3Very high31 Ų3173.1 Ų73.132%0.3238%0.375SS..Hα-helixtrans54.4-164.3-176.100000113.6L61 V62 D63G59-L61 PolarHBondContact O-N 3.2Å; G59-L61 VanDerWaalsContact O-N 3.07Å; G59-V62 PolarHBondContact O-N 3.04Å; G59-V62 VanDerWaalsContact O-N 3.13Å; G59-D63 PolarHBondContact O-N 3.42Å; G59-D63 VanDerWaalsContact O-N 3.16Å
60Q96Very high95.3Very high155 Ų15579.9 Ų79.972%0.72440%0.404SS*.Hα-helixtrans-57.7-28-173.9-68.8-63.1-55.700114.7H64Q60-H64 VanDerWaalsContact O-CB 3.24Å; Q60-H64 WeakPolarHBondContact O-CB 3.4Å; Q60-H64 PolarHBondContact O-N 2.92Å
61L96.5Very high95.3Very high19 Ų1982.9 Ų82.910%0.09942%0.415CS..Hα-helixtrans-61.8-51.7177.8-177.3154000110.4G59 H64 W65 Y97G59-L61 PolarHBondContact O-N 3.2Å; G59-L61 VanDerWaalsContact O-N 3.07Å; L61-H64 PolarHBondContact O-N 3.42Å; L61-W65 PolarHBondContact O-N 3.14Å; L61-W65 VanDerWaalsContact O-N 3.15Å; L61-Y97 HydrophobicContact CD1-CD1 3.78Å; L61-Y97 HydrophobicContact CD1-CE1 3.68Å; L61-Y97 HydrophobicContact CD1-CG 4.3Å; L61-Y97 HydrophobicContact CG-CE1 4.25Å
62V96.4Very high95.2Very high15 Ų1584.9 Ų84.99%0.09144%0.436CS..Hα-helixtrans-70.2-36.8-179.4171.10000110.9A58 G59 H64 W65 G66 A68A58-V62 HydrophobicContact CB-CB 3.67Å; A58-V62 HydrophobicContact CB-CG1 3.9Å; A58-V62 HydrophobicContact CB-CG2 3.82Å; G59-V62 PolarHBondContact O-N 3.04Å; G59-V62 VanDerWaalsContact O-N 3.13Å; V62-H64 VanDerWaalsContact C-N 3.28Å; V62-H64 PolarHBondContact O-N 3.35Å; V62-W65 PolarHBondContact O-N 2.95Å; V62-G66 WeakPolarHBondContact O-CA 3.44Å; V62-G66 PolarHBondContact O-N 3.34Å; V62-A68 HydrophobicContact CB-CB 4.48Å; V62-A68 HydrophobicContact CG1-CB 3.97Å; V62-A68 HydrophobicContact CG2-CB 3.67Å
63D96.1Very high95.4Very high107 Ų10779.2 Ų79.257%0.57242%0.419SS*.Hα-helixtrans-60.2-40.6175.1-62.4-24.8000111.4G59G59-D63 PolarHBondContact O-N 3.42Å; G59-D63 VanDerWaalsContact O-N 3.16Å
64H97.2Very high95.6Very high146 Ų14681.2 Ų81.268%0.67643%0.426SS*.Hα-helixtrans-67.3-43.8178.7-179.177.5000112.9Q60 L61 V62Q60-H64 VanDerWaalsContact O-CB 3.24Å; Q60-H64 WeakPolarHBondContact O-CB 3.4Å; Q60-H64 PolarHBondContact O-N 2.92Å; L61-H64 PolarHBondContact O-N 3.42Å; V62-H64 VanDerWaalsContact C-N 3.28Å; V62-H64 PolarHBondContact O-N 3.35Å
65W96.1Very high95.9Very high131 Ų13180.6 Ų80.650%0.49642%0.421SS..Hα-helixtrans-81.8-18.1179.9-71.2108.9000113.5L61 V62 S67 Y97 L126L61-W65 PolarHBondContact O-N 3.14Å; L61-W65 VanDerWaalsContact O-N 3.15Å; V62-W65 PolarHBondContact O-N 2.95Å; W65-S67 PolarHBondContact O-N 3.08Å; W65-Y97 AromaticContact NE1-CZ 3.82Å; W65-Y97 PolarHBondContact NE1-OH 2.79Å; W65-L126 HydrophobicContact CH2-CD1 4.42Å; W65-L126 HydrophobicContact CZ2-CD1 3.79Å
66G95.8Very high96.2Very high69 Ų6970.5 Ų70.571%0.71138%0.383SS*.SBendtrans70.9-0-174.800000114.3V62V62-G66 WeakPolarHBondContact O-CA 3.44Å; V62-G66 PolarHBondContact O-N 3.34Å
67S94.8Very high96.5Very high75 Ų7568.2 Ų68.252%0.52437%0.368SS..  trans-148167.3-179.670.70000110.8W65W65-S67 PolarHBondContact O-N 3.08Å
68A96.1Very high96.7Very high33 Ų3368.5 Ų68.527%0.27337%0.37SS..  trans-140.7141.5179.900000110.7H51 L54 V62 K70H51-A68 HydrophobicContact CB-CB 4.25Å; L54-A68 HydrophobicContact CD2-CB 3.37Å; V62-A68 HydrophobicContact CB-CB 4.48Å; V62-A68 HydrophobicContact CG1-CB 3.97Å; V62-A68 HydrophobicContact CG2-CB 3.67Å; A68-K70 PolarHBondContact O-N 3.12Å
69I97.7Very high97Very high14 Ų1468 Ų687%0.07237%0.366CS..  trans-72.2111.8168.9-50.8-178000108E18 F19 G50 H51 Y71 E75 W76E18-I69 HydrophobicContact CB-CD1 3.7Å; E18-I69 HydrophobicContact CB-CG1 4.29Å; E18-I69 HydrophobicContact CG-CD1 3.58Å; E18-I69 HydrophobicContact CG-CG1 3.92Å; F19-I69 HydrophobicContact CE2-CD1 3.68Å; F19-I69 HydrophobicContact CZ-CD1 3.66Å; G50-I69 CarbonylContact C-O 3.52Å; G50-I69 WeakPolarHBondContact CA-O 3.31Å; H51-I69 PolarHBondContact N-O 3.3Å; I69-Y71 PolarHBondContact O-N 3.01Å; I69-E75 HydrophobicContact CG2-CB 4.41Å; I69-W76 HydrophobicContact CG2-CB 3.76Å; I69-W76 HydrophobicContact CG2-CG 4.29Å
70K97.5Very high97.2Very high153 Ų15371.4 Ų71.467%0.66538%0.382SS*.BIsolated β-bridgetrans-74.5124-178.5178.8177.6175.2-177.60110.3A68 G72 S73 W76A68-K70 PolarHBondContact O-N 3.12Å; K70-G72 PolarHBondContact O-N 3.27Å; K70-S73 VanDerWaalsContact O-CB 3.27Å; K70-S73 WeakPolarHBondContact O-CB 3.24Å; K70-S73 PolarHBondContact O-N 2.86Å; K70-S73 PolarHBondContact O-OG 2.9Å; K70-S73 VanDerWaalsContact O-OG 3.08Å; K70-W76 VanDerWaalsContact O-CB 3.3Å; K70-W76 WeakPolarHBondContact O-CB 3.49Å
71Y97.6Very high97.3Very high65 Ų6567.9 Ų67.926%0.25537%0.366SS..THydrogen-bonded Turntrans-51.6129.9176.6-174.1-75.2000111.5H51 R52 I69 S73 W76 S92H51-Y71 WeakPolarHBondContact O-CB 3.29Å; H51-Y71 PolarHBondContact O-N 2.74Å; R52-Y71 HydrophobicContact CG-CD1 4.28Å; R52-Y71 HydrophobicContact CG-CD2 3.85Å; R52-Y71 HydrophobicContact CG-CG 3.62Å; R52-Y71 VanDerWaalsContact CZ-CE1 3.45Å; R52-Y71 VanDerWaalsContact NH1-CD1 3.34Å; R52-Y71 PolarHBondContact NH2-OH 3.23Å; I69-Y71 PolarHBondContact O-N 3.01Å; Y71-S73 PolarHBondContact O-N 3.16Å; Y71-W76 HydrophobicContact CD2-CD2 4.44Å; Y71-W76 AromaticContact CD2-CE2 3.68Å; Y71-W76 HydrophobicContact CD2-CH2 4.18Å; Y71-W76 AromaticContact CD2-CZ2 3.55Å; Y71-W76 HydrophobicContact CD2-CZ2 3.55Å; Y71-W76 AromaticContact CD2-NE1 3.95Å; Y71-W76 HydrophobicContact CE1-CH2 4.09Å; Y71-W76 HydrophobicContact CE1-CZ2 4.42Å; Y71-W76 HydrophobicContact CE1-CZ3 4.28Å; Y71-W76 AromaticContact CE2-CE2 3.84Å; Y71-W76 AromaticContact CE2-CH2 3.52Å; Y71-W76 HydrophobicContact CE2-CH2 3.52Å; Y71-W76 AromaticContact CE2-CZ2 3.19Å; Y71-W76 HydrophobicContact CE2-CZ2 3.19Å; Y71-W76 HydrophobicContact CE2-CZ3 4.41Å; Y71-W76 HydrophobicContact CG-CZ2 4.32Å; Y71-W76 AromaticContact CZ-CH2 3.42Å; Y71-W76 VanDerWaalsContact CZ-CH2 3.42Å; Y71-W76 AromaticContact CZ-CZ2 3.64Å; Y71-S92 WeakPolarHBondContact CE2-O 3.42Å
72G96.8Very high97.4Very high44 Ų4467.4 Ų67.445%0.45436%0.363SS..THydrogen-bonded Turntrans77.60.2178.800000115K70 W76K70-G72 PolarHBondContact O-N 3.27Å; G72-W76 VanDerWaalsContact N-CD2 3.35Å; G72-W76 VanDerWaalsContact N-CE3 3.3Å
73S98.2Very high97.3Very high27 Ų2768.6 Ų68.619%0.18937%0.369CS..SBendtrans-69.6175.9169.583.30000111.3K70 Y71 E75 W76 Q77K70-S73 VanDerWaalsContact O-CB 3.27Å; K70-S73 WeakPolarHBondContact O-CB 3.24Å; K70-S73 PolarHBondContact O-N 2.86Å; K70-S73 PolarHBondContact O-OG 2.9Å; K70-S73 VanDerWaalsContact O-OG 3.08Å; Y71-S73 PolarHBondContact O-N 3.16Å; S73-E75 WeakPolarHBondContact CB-OE2 3.34Å; S73-E75 PolarHBondContact OG-N 3.48Å; S73-E75 PolarHBondContact OG-OE2 2.84Å; S73-W76 PolarHBondContact O-N 3.3Å; S73-W76 PolarHBondContact OG-N 2.94Å; S73-Q77 WeakPolarHBondContact O-CG 3.37Å; S73-Q77 PolarHBondContact O-NE2 2.71Å
74K98.3Very high97.4Very high149 Ų14966 Ų6665%0.64836%0.355SS*.THydrogen-bonded Turntrans-64-46.9175.2-178.1-174.2174.1-172.10110.6E17 W76 Q77E17-K74 WeakPolarHBondContact CB-O 3.27Å; E17-K74 WeakPolarHBondContact CG-O 3.26Å; K74-W76 PolarHBondContact O-N 3.2Å; K74-Q77 WeakPolarHBondContact O-CB 3.43Å; K74-Q77 PolarHBondContact O-N 2.99Å
75E98.4Very high97.3Very high83 Ų8363.7 Ų63.739%0.38834%0.344SS..THydrogen-bonded Turntrans-59.9-28.6-179.1-57.671.1-147.500111.8E18 I69 S73E18-E75 HydrophobicContact CB-CB 4.17Å; E18-E75 PolarHBondContact N-O 2.84Å; E18-E75 WeakPolarHBondContact OE2-CB 3.36Å; I69-E75 HydrophobicContact CG2-CB 4.41Å; S73-E75 WeakPolarHBondContact CB-OE2 3.34Å; S73-E75 PolarHBondContact OG-N 3.48Å; S73-E75 PolarHBondContact OG-OE2 2.84Å
76W98.5Very high97.1Very high12 Ų1264 Ų645%0.04536%0.36CS..THydrogen-bonded Turntrans-76.9-21.9178.3-174.975.3000114.5Q16 Q48 H49 I69 K70 Y71 G72 S73 K74Q16-W76 PolarHBondContact NE2-O 3.05Å; Q48-W76 HydrophobicContact CB-CZ2 3.79Å; Q48-W76 HydrophobicContact CG-CZ2 4.38Å; Q48-W76 PolarHBondContact NE2-O 3.06Å; Q48-W76 VanDerWaalsContact OE1-CH2 3.26Å; H49-W76 PolarHBondContact O-NE1 3.21Å; I69-W76 HydrophobicContact CG2-CB 3.76Å; I69-W76 HydrophobicContact CG2-CG 4.29Å; K70-W76 VanDerWaalsContact O-CB 3.3Å; K70-W76 WeakPolarHBondContact O-CB 3.49Å; Y71-W76 HydrophobicContact CD2-CD2 4.44Å; Y71-W76 AromaticContact CD2-CE2 3.68Å; Y71-W76 HydrophobicContact CD2-CH2 4.18Å; Y71-W76 AromaticContact CD2-CZ2 3.55Å; Y71-W76 HydrophobicContact CD2-CZ2 3.55Å; Y71-W76 AromaticContact CD2-NE1 3.95Å; Y71-W76 HydrophobicContact CE1-CH2 4.09Å; Y71-W76 HydrophobicContact CE1-CZ2 4.42Å; Y71-W76 HydrophobicContact CE1-CZ3 4.28Å; Y71-W76 AromaticContact CE2-CE2 3.84Å; Y71-W76 AromaticContact CE2-CH2 3.52Å; Y71-W76 HydrophobicContact CE2-CH2 3.52Å; Y71-W76 AromaticContact CE2-CZ2 3.19Å; Y71-W76 HydrophobicContact CE2-CZ2 3.19Å; Y71-W76 HydrophobicContact CE2-CZ3 4.41Å; Y71-W76 HydrophobicContact CG-CZ2 4.32Å; Y71-W76 AromaticContact CZ-CH2 3.42Å; Y71-W76 VanDerWaalsContact CZ-CH2 3.42Å; Y71-W76 AromaticContact CZ-CZ2 3.64Å; G72-W76 VanDerWaalsContact N-CD2 3.35Å; G72-W76 VanDerWaalsContact N-CE3 3.3Å; S73-W76 PolarHBondContact O-N 3.3Å; S73-W76 PolarHBondContact OG-N 2.94Å; K74-W76 PolarHBondContact O-N 3.2Å
77Q98.5Very high96.8Very high84 Ų8467.7 Ų67.739%0.39336%0.364SS..SBendtrans-65.4142.8-177.7-58.5-56.3-35.800110.8Q16 E17 S73 K74Q16-Q77 CarbonylContact C-O 3.51Å; Q16-Q77 WeakPolarHBondContact CA-O 3.39Å; Q16-Q77 WeakPolarHBondContact CB-O 3.31Å; E17-Q77 HydrophobicContact CG-CB 4.41Å; E17-Q77 PolarHBondContact N-O 3.41Å; S73-Q77 WeakPolarHBondContact O-CG 3.37Å; S73-Q77 PolarHBondContact O-NE2 2.71Å; K74-Q77 WeakPolarHBondContact O-CB 3.43Å; K74-Q77 PolarHBondContact O-N 2.99Å
78L98.6Very high96.9Very high16 Ų1665.4 Ų65.48%0.08435%0.345CS..BIsolated β-bridgetrans-60.4149.7163.7-71.3169.8000109.2M15 Q16 F46 Q48 L82 I84 I90M15-L78 WeakPolarHBondContact O-CA 3.24Å; M15-L78 WeakPolarHBondContact O-CD2 3.38Å; Q16-L78 HydrophobicContact CG-CD2 4Å; F46-L78 HydrophobicContact CB-CD1 3.96Å; F46-L78 HydrophobicContact CD1-CD1 4.49Å; F46-L78 HydrophobicContact CG-CD1 4.37Å; Q48-L78 HydrophobicContact CG-CD1 3.86Å; Q48-L78 HydrophobicContact CG-CD2 3.72Å; Q48-L78 HydrophobicContact CG-CG 3.51Å; L78-L82 HydrophobicContact CB-CD1 4.4Å; L78-L82 HydrophobicContact CD2-CD1 4.42Å; L78-I84 HydrophobicContact CB-CD1 3.71Å; L78-I84 HydrophobicContact CD1-CD1 3.48Å; L78-I84 VanDerWaalsContact CD1-CD1 3.48Å; L78-I84 HydrophobicContact CG-CD1 4.17Å; L78-I90 HydrophobicContact CD1-CD1 4.4Å; L78-I90 HydrophobicContact CD1-CG2 4.04Å
79L98.6Very high96.9Very high0 Ų068.4 Ų68.40%035%0.351CS..PPolyproline II helixtrans-57.9128.8177.6-65.7-170.3000110.5M15 E17 R20 C23 E81 L82M15-L79 PolarHBondContact O-N 3.26Å; E17-L79 HydrophobicContact CG-CD2 4.26Å; R20-L79 HydrophobicContact CB-CD2 4.16Å; R20-L79 HydrophobicContact CG-CD2 4.49Å; C23-L79 HydrophobicContact CB-CD1 3.37Å; C23-L79 HydrophobicContact CB-CG 4.4Å; L79-E81 PolarHBondContact O-N 2.84Å; L79-E81 VanDerWaalsContact O-N 3.12Å; L79-L82 HydrophobicContact CB-CD1 4.14Å; L79-L82 HydrophobicContact CB-CG 4.17Å; L79-L82 WeakPolarHBondContact O-CB 3.39Å; L79-L82 PolarHBondContact O-N 3.17Å
80P97.8Very high96.9Very high102 Ų10270.9 Ų70.966%0.66236%0.363SS*.THydrogen-bonded Turntrans-62.7-17.9177.325.1-34.1000113E17 L82E17-P80 WeakPolarHBondContact OE1-CD 3.25Å; P80-L82 VanDerWaalsContact C-N 3.32Å
81E98.3Very high96.9Very high82 Ų8263.9 Ų63.938%0.38333%0.333SS..THydrogen-bonded Turntrans-80.8-7.6176.9-5591.6152.800113.9R20 L27 N31 L79R20-E81 IonicContact CZ-OE1 3.49Å; R20-E81 IonicContact CZ-OE2 3.83Å; R20-E81 IonicContact NH1-OE1 2.77Å; R20-E81 PolarHBondContact NH1-OE1 2.99Å; R20-E81 IonicContact NH1-OE2 3.55Å; R20-E81 IonicContact NH2-OE1 3.63Å; R20-E81 PolarHBondContact NH2-OE1 2.96Å; R20-E81 IonicContact NH2-OE2 3.35Å; R20-E81 PolarHBondContact NH2-OE2 3.1Å; L27-E81 HydrophobicContact CD1-CB 4.26Å; L27-E81 HydrophobicContact CD2-CB 3.7Å; L27-E81 HydrophobicContact CD2-CG 4.41Å; N31-E81 PolarHBondContact ND2-O 2.91Å; L79-E81 PolarHBondContact O-N 2.84Å; L79-E81 VanDerWaalsContact O-N 3.12Å
82L97.8Very high96.9Very high9 Ų961.7 Ų61.75%0.04733%0.327CS..SBendtrans-74.9134.7170.7-72.7164.8000110.2M15 L27 I30 I34 L78 L79 P80 I84M15-L82 HydrophobicContact CB-CD1 3.56Å; M15-L82 HydrophobicContact CB-CD2 4.48Å; M15-L82 HydrophobicContact CE-CD2 3.97Å; M15-L82 WeakPolarHBondContact O-CD1 3.37Å; M15-L82 HydrophobicContact SD-CD2 3.87Å; L27-L82 HydrophobicContact CD1-CD2 3.82Å; L27-L82 HydrophobicContact CD1-CG 4.16Å; I30-L82 HydrophobicContact CG2-CD2 4.02Å; I34-L82 HydrophobicContact CD1-CD2 4.42Å; L78-L82 HydrophobicContact CB-CD1 4.4Å; L78-L82 HydrophobicContact CD2-CD1 4.42Å; L79-L82 HydrophobicContact CB-CD1 4.14Å; L79-L82 HydrophobicContact CB-CG 4.17Å; L79-L82 WeakPolarHBondContact O-CB 3.39Å; L79-L82 PolarHBondContact O-N 3.17Å; P80-L82 VanDerWaalsContact C-N 3.32Å; L82-I84 HydrophobicContact CB-CD1 3.93Å; L82-I84 HydrophobicContact CB-CG1 3.85Å; L82-I84 HydrophobicContact CD1-CD1 4.37Å; L82-I84 PolarHBondContact O-N 2.82Å
83D94.8Very high96.8Very high40 Ų4063.6 Ų63.621%0.21432%0.324CS..  trans-72.780.5172.7176.144.8000110.5N31 I34 N35 R38 Q85N31-D83 PolarHBondContact OD1-N 2.88Å; N31-D83 VanDerWaalsContact OD1-N 3.07Å; I34-D83 HydrophobicContact CG2-CB 4.09Å; I34-D83 WeakPolarHBondContact CG2-O 3.36Å; I34-D83 WeakPolarHBondContact CG2-OD2 3.39Å; N35-D83 PolarHBondContact OD1-OD2 3.46Å; N35-D83 VanDerWaalsContact OD1-OD2 3.13Å; R38-D83 IonicContact CZ-OD2 2.61Å; R38-D83 IonicContact NE-OD2 3.63Å; R38-D83 PolarHBondContact NE-OD2 2.94Å; R38-D83 PolarHBondContact NH2-O 3.46Å; R38-D83 IonicContact NH2-OD2 2.65Å; D83-Q85 PolarHBondContact OD1-NE2 3.38Å
84I97.2Very high96.8Very high53 Ų5362.3 Ų62.327%0.27232%0.315SS..  trans-100.6130175.9-56.6166.3000108.5F46 L78 L82 D88 I90F46-I84 HydrophobicContact CD1-CD1 4.44Å; F46-I84 HydrophobicContact CD1-CG1 4.21Å; F46-I84 HydrophobicContact CE1-CD1 4.44Å; F46-I84 HydrophobicContact CE1-CG1 3.79Å; F46-I84 HydrophobicContact CE2-CG1 4.12Å; F46-I84 HydrophobicContact CE2-CG2 4.29Å; F46-I84 HydrophobicContact CZ-CB 4.49Å; F46-I84 HydrophobicContact CZ-CG1 3.74Å; L78-I84 HydrophobicContact CB-CD1 3.71Å; L78-I84 HydrophobicContact CD1-CD1 3.48Å; L78-I84 VanDerWaalsContact CD1-CD1 3.48Å; L78-I84 HydrophobicContact CG-CD1 4.17Å; L82-I84 HydrophobicContact CB-CD1 3.93Å; L82-I84 HydrophobicContact CB-CG1 3.85Å; L82-I84 HydrophobicContact CD1-CD1 4.37Å; L82-I84 PolarHBondContact O-N 2.82Å; I84-D88 HydrophobicContact CG2-CB 4.4Å; I84-I90 HydrophobicContact CG2-CD1 4.01Å
85Q95.4Very high96.7Very high96 Ų9659.2 Ų59.245%0.44930%0.302SS..  trans-106.6157179.2-60.3-65.6-30.500110.1D83 D87 D88D83-Q85 PolarHBondContact OD1-NE2 3.38Å; Q85-D87 PolarHBondContact O-N 2.73Å; Q85-D87 VanDerWaalsContact O-N 3.14Å; Q85-D88 PolarHBondContact N-OD2 3.44Å; Q85-D88 WeakPolarHBondContact O-CB 3.34Å; Q85-D88 PolarHBondContact O-N 3.03Å
86V92.5Very high96.7Very high139 Ų13958.4 Ų58.484%0.84230%0.295SS*.THydrogen-bonded Turntrans-58.3-30.5-173.965.60000114
87D90.1Very high96.7Very high146 Ų14660.7 Ų60.778%0.78130%0.304SS*.THydrogen-bonded Turntrans-94.54.6-177.5-62.4-35.5000113.4Q85Q85-D87 PolarHBondContact O-N 2.73Å; Q85-D87 VanDerWaalsContact O-N 3.14Å
88D95.8Very high96.7Very high26 Ų2657.5 Ų57.514%0.13929%0.29CS..SBendtrans-72.2145.5177.5-70.1-35000111.8R38 F46 I84 Q85 I90R38-D88 IonicContact CZ-OD1 3.57Å; R38-D88 IonicContact CZ-OD2 3.82Å; R38-D88 IonicContact NH1-OD1 2.76Å; R38-D88 PolarHBondContact NH1-OD1 3.34Å; R38-D88 IonicContact NH1-OD2 3.01Å; R38-D88 PolarHBondContact NH1-OD2 2.87Å; R38-D88 IonicContact NH2-OD1 3.07Å; R38-D88 IonicContact NH2-OD2 2.92Å; R38-D88 PolarHBondContact NH2-OD2 3.45Å; F46-D88 HydrophobicContact CD2-CB 4Å; F46-D88 HydrophobicContact CE2-CB 3.79Å; F46-D88 WeakPolarHBondContact CE2-OD2 3.35Å; I84-D88 HydrophobicContact CG2-CB 4.4Å; Q85-D88 PolarHBondContact N-OD2 3.44Å; Q85-D88 WeakPolarHBondContact O-CB 3.34Å; Q85-D88 PolarHBondContact O-N 3.03Å; D88-I90 PolarHBondContact O-N 2.9Å
89Y96.4Very high96.7Very high97 Ų9756.8 Ų56.838%0.3829%0.286SS..EExtended strand (participates in β ladder)trans-74123.8171.8-66.6-75.2000110I45 F46 I108 Q112I45-Y89 HydrophobicContact CG1-CD2 4.29Å; F46-Y89 PolarHBondContact N-O 2.95Å; Y89-I108 HydrophobicContact CD1-CD1 3.84Å; Y89-I108 HydrophobicContact CD1-CG1 4.3Å; Y89-I108 HydrophobicContact CD1-CG2 4.24Å; Y89-I108 HydrophobicContact CD2-CG2 3.89Å; Y89-I108 HydrophobicContact CE1-CD1 4.36Å; Y89-I108 HydrophobicContact CE1-CG1 4.34Å; Y89-I108 HydrophobicContact CE1-CG2 4.24Å; Y89-I108 HydrophobicContact CE2-CG2 3.88Å; Y89-I108 HydrophobicContact CG-CD1 4.22Å; Y89-I108 HydrophobicContact CG-CG2 4.07Å; Y89-Q112 PolarHBondContact OH-NE2 2.65Å; Y89-Q112 VanDerWaalsContact OH-NE2 3.14Å
90I98Very high96.7Very high66 Ų6657.4 Ų57.434%0.33829%0.289SS..EExtended strand (participates in β ladder)trans-119.4113.8172.2-52.5177.7000108.5F46 Q48 L78 I84 D88 S92F46-I90 HydrophobicContact CB-CG1 4.35Å; F46-I90 HydrophobicContact CB-CG2 4.49Å; Q48-I90 HydrophobicContact CG-CG2 4.12Å; L78-I90 HydrophobicContact CD1-CD1 4.4Å; L78-I90 HydrophobicContact CD1-CG2 4.04Å; I84-I90 HydrophobicContact CG2-CD1 4.01Å; D88-I90 PolarHBondContact O-N 2.9Å; I90-S92 PolarHBondContact O-N 3.32Å
91L98Very high96.7Very high6 Ų659.7 Ų59.73%0.03129%0.285CS..EExtended strand (participates in β ladder)trans-89.188.1178.3-62.8-176.3000110.3I45 F46 T47 Q48 L104 L105 I108I45-L91 HydrophobicContact CG2-CD1 3.87Å; I45-L91 HydrophobicContact CG2-CG 3.97Å; F46-L91 PolarHBondContact O-N 3.13Å; T47-L91 HydrophobicContact CG2-CB 4.34Å; T47-L91 HydrophobicContact CG2-CD1 4.45Å; Q48-L91 PolarHBondContact N-O 3.05Å; L91-L104 HydrophobicContact CD2-CB 4.49Å; L91-L105 HydrophobicContact CD1-CB 3.56Å; L91-L105 HydrophobicContact CD1-CD1 3.83Å; L91-L105 HydrophobicContact CD1-CG 4.19Å; L91-I108 HydrophobicContact CD2-CD1 3.7Å
92S96.7Very high96.6Very high18 Ų1859 Ų5913%0.12630%0.3CS..THydrogen-bonded Turntrans-87.2-2.2-176.6-58.90000113.8Q48 Y71 I90Q48-S92 PolarHBondContact OE1-OG 3.48Å; Y71-S92 WeakPolarHBondContact CE2-O 3.42Å; I90-S92 PolarHBondContact O-N 3.32Å
93E94.1Very high96.6Very high85 Ų8559.5 Ų59.540%0.39730%0.304SS..THydrogen-bonded Turntrans-88.2-5.1178.5-57.575.7-162.800113.9K95E93-K95 WeakPolarHBondContact O-CG 3.47Å; E93-K95 PolarHBondContact O-N 3.28Å; E93-K95 VanDerWaalsContact O-N 3.15Å
94K98.1Very high96.7Very high0 Ų061.8 Ų61.80%032%0.315CS..  trans-64.9113.2-173.7-177.1179.6176.4-67.10111.2D14 T47 H49 G50 R96 Y97 A99 T103 C127D14-K94 IonicContact OD1-NZ 2.83Å; D14-K94 WeakPolarHBondContact OD2-CE 3.36Å; D14-K94 IonicContact OD2-NZ 2.98Å; D14-K94 PolarHBondContact OD2-NZ 3.1Å; T47-K94 HydrophobicContact CG2-CD 4.22Å; H49-K94 VanDerWaalsContact CA-O 3.3Å; H49-K94 WeakPolarHBondContact CA-O 3.17Å; H49-K94 PolarHBondContact ND1-O 3.17Å; G50-K94 PolarHBondContact N-O 3.18Å; G50-K94 VanDerWaalsContact N-O 3.12Å; K94-R96 WeakPolarHBondContact CE-O 3.39Å; K94-R96 WeakPolarHBondContact CG-O 3.45Å; K94-R96 PolarHBondContact NZ-O 3.41Å; K94-Y97 WeakPolarHBondContact CE-O 3.21Å; K94-Y97 PolarHBondContact NZ-O 3.43Å; K94-A99 HydrophobicContact CD-CB 4.04Å; K94-T103 HydrophobicContact CB-CG2 4.15Å; K94-C127 PolarHBondContact NZ-SG 3.47Å; K94-C127 VanDerWaalsContact NZ-SG 3.38Å
95K97Very high96.8Very high83 Ų8359.3 Ų59.336%0.36130%0.302SS..  trans-111.6-3.5-178-69.3150.9173.8-176.60114.2H49 D57 E93H49-K95 PolarHBondContact CE1-O 2.99Å; D57-K95 HydrophobicContact CB-CD 3.75Å; D57-K95 HydrophobicContact CB-CG 4.13Å; E93-K95 WeakPolarHBondContact O-CG 3.47Å; E93-K95 PolarHBondContact O-N 3.28Å; E93-K95 VanDerWaalsContact O-N 3.15Å
96R97.8Very high96.9Very high66 Ų6655.6 Ų55.625%0.24929%0.288CS..SBendtrans-132.7174.4-176.6-61.9-64.4175.9-105.83.8109.6D57 A58 K94 Y101D57-R96 PolarHBondContact O-NH1 3.13Å; D57-R96 PolarHBondContact O-NH2 3.47Å; A58-R96 PolarHBondContact O-NH1 3.15Å; A58-R96 PolarHBondContact O-NH2 3.44Å; K94-R96 WeakPolarHBondContact CE-O 3.39Å; K94-R96 WeakPolarHBondContact CG-O 3.45Å; K94-R96 PolarHBondContact NZ-O 3.41Å; R96-Y101 HydrophobicContact CB-CD1 4.2Å; R96-Y101 HydrophobicContact CG-CD1 3.66Å; R96-Y101 HydrophobicContact CG-CE1 4.03Å; R96-Y101 HydrophobicContact CG-CG 4.49Å
97Y98.5Very high97.2Very high60 Ų6053.7 Ų53.724%0.23527%0.27CS..SBendtrans-62.3-44.9174.8-61.8-38.1000112.2L61 W65 K94 A99 L126 C127 T131L61-Y97 HydrophobicContact CD1-CD1 3.78Å; L61-Y97 HydrophobicContact CD1-CE1 3.68Å; L61-Y97 HydrophobicContact CD1-CG 4.3Å; L61-Y97 HydrophobicContact CG-CE1 4.25Å; W65-Y97 AromaticContact NE1-CZ 3.82Å; W65-Y97 PolarHBondContact NE1-OH 2.79Å; K94-Y97 WeakPolarHBondContact CE-O 3.21Å; K94-Y97 PolarHBondContact NZ-O 3.43Å; Y97-A99 PolarHBondContact O-N 2.98Å; Y97-L126 HydrophobicContact CD1-CB 4.24Å; Y97-L126 HydrophobicContact CE1-CB 4.22Å; Y97-L126 HydrophobicContact CE1-CD1 4.27Å; Y97-L126 HydrophobicContact CE2-CD2 4.29Å; Y97-C127 WeakPolarHBondContact O-CA 3.21Å; Y97-T131 PolarHBondContact O-OG1 3.2Å
98D98.6Very high97.6Very high18 Ų1847.6 Ų47.610%0.09624%0.237CC..  trans-66.9114.6177.7-177.19.6000111.2F100 Y101 T130 S134 R138D98-F100 PolarHBondContact O-N 2.83Å; D98-F100 WeakPolarHBondContact OD1-CB 3.45Å; D98-F100 WeakPolarHBondContact OD1-CD2 3.44Å; D98-F100 PolarHBondContact OD1-N 2.86Å; D98-Y101 PolarHBondContact O-N 2.93Å; D98-Y101 VanDerWaalsContact O-N 3.16Å; D98-T130 HydrophobicContact CB-CG2 3.76Å; D98-S134 WeakPolarHBondContact OD1-CB 3.43Å; D98-S134 PolarHBondContact OD1-OG 2.67Å; D98-S134 PolarHBondContact OD2-OG 3.35Å; D98-R138 IonicContact OD2-NH2 3.74Å
99A98.7Very high97.7Very high0 Ų046.3 Ų46.30%023%0.231CC..THydrogen-bonded Turntrans-68.4-13175.600000113.6T47 K94 Y97 T103 L105 T131T47-A99 HydrophobicContact CG2-CB 3.9Å; K94-A99 HydrophobicContact CD-CB 4.04Å; Y97-A99 PolarHBondContact O-N 2.98Å; A99-T103 WeakPolarHBondContact O-CB 3.29Å; A99-T103 VanDerWaalsContact O-CG2 3.27Å; A99-T103 WeakPolarHBondContact O-CG2 3.39Å; A99-T103 PolarHBondContact O-OG1 3.41Å; A99-L105 HydrophobicContact CB-CD2 3.65Å; A99-T131 HydrophobicContact CB-CG2 3.69Å; A99-T131 WeakPolarHBondContact CB-OG1 3.44Å; A99-T131 PolarHBondContact N-OG1 3.29Å
100F98.6Very high97.7Very high13 Ų1348.7 Ų48.76%0.05724%0.239CC..THydrogen-bonded Turntrans-84.7-19.2172.2-67.1-89.8000113.2D98 G102 L105 A106 L109 T131 A135 F140D98-F100 PolarHBondContact O-N 2.83Å; D98-F100 WeakPolarHBondContact OD1-CB 3.45Å; D98-F100 WeakPolarHBondContact OD1-CD2 3.44Å; D98-F100 PolarHBondContact OD1-N 2.86Å; F100-G102 PolarHBondContact O-N 2.89Å; F100-L105 HydrophobicContact CD1-CB 4.17Å; F100-L105 HydrophobicContact CD1-CD2 3.93Å; F100-L105 HydrophobicContact CD1-CG 4Å; F100-L105 HydrophobicContact CD2-CD2 3.83Å; F100-L105 HydrophobicContact CE1-CB 4.45Å; F100-L105 HydrophobicContact CE1-CD2 3.87Å; F100-L105 HydrophobicContact CE1-CG 3.84Å; F100-L105 HydrophobicContact CE2-CD2 3.73Å; F100-L105 HydrophobicContact CG-CD2 3.93Å; F100-L105 HydrophobicContact CG-CG 4.47Å; F100-L105 HydrophobicContact CZ-CD2 3.76Å; F100-L105 HydrophobicContact CZ-CG 4.14Å; F100-A106 HydrophobicContact CD1-CB 3.95Å; F100-A106 HydrophobicContact CE1-CB 4.28Å; F100-L109 HydrophobicContact CE1-CD1 3.8Å; F100-L109 HydrophobicContact CZ-CD1 3.89Å; F100-T131 HydrophobicContact CD2-CG2 4.1Å; F100-T131 HydrophobicContact CE2-CG2 3.83Å; F100-A135 HydrophobicContact CE2-CB 3.7Å; F100-A135 HydrophobicContact CZ-CB 3.79Å; F100-F140 HydrophobicContact CE1-CD2 4.4Å; F100-F140 AromaticContact CE1-CE2 3.99Å; F100-F140 HydrophobicContact CE1-CE2 3.99Å; F100-F140 HydrophobicContact CZ-CD2 4.3Å; F100-F140 HydrophobicContact CZ-CE2 4.32Å
101Y97.7Very high97.7Very high150 Ų15053.3 Ų53.359%0.58826%0.257SS*.THydrogen-bonded Turntrans-79.4108.7-172.4-173.3-89.8000111.2R96 D98 T103R96-Y101 HydrophobicContact CB-CD1 4.2Å; R96-Y101 HydrophobicContact CG-CD1 3.66Å; R96-Y101 HydrophobicContact CG-CE1 4.03Å; R96-Y101 HydrophobicContact CG-CG 4.49Å; D98-Y101 PolarHBondContact O-N 2.93Å; D98-Y101 VanDerWaalsContact O-N 3.16Å; Y101-T103 VanDerWaalsContact C-N 3.33Å
102G95.9Very high97.6Very high67 Ų6756.8 Ų56.869%0.69127%0.273SS*.THydrogen-bonded Turntrans71.424.5177.700000114.3F100F100-G102 PolarHBondContact O-N 2.89Å
103T98.1Very high97.6Very high21 Ų2163 Ų6313%0.12930%0.299CS..SBendtrans-125173.5176.981.20000110.9K94 A99 Y101 L105K94-T103 HydrophobicContact CB-CG2 4.15Å; A99-T103 WeakPolarHBondContact O-CB 3.29Å; A99-T103 VanDerWaalsContact O-CG2 3.27Å; A99-T103 WeakPolarHBondContact O-CG2 3.39Å; A99-T103 PolarHBondContact O-OG1 3.41Å; Y101-T103 VanDerWaalsContact C-N 3.33Å; T103-L105 VanDerWaalsContact C-N 3.3Å; T103-L105 WeakPolarHBondContact OG1-CB 3.49Å; T103-L105 PolarHBondContact OG1-N 3.13Å; T103-L105 VanDerWaalsContact OG1-N 3.12Å
104L97.6Very high97.8Very high88 Ų8859.4 Ų59.446%0.46128%0.284SS..SBendtrans-86.89.2174.8-60.3177.6000113.8L91 A106 E107 I108L91-L104 HydrophobicContact CD2-CB 4.49Å; L104-A106 PolarHBondContact O-N 3.25Å; L104-E107 PolarHBondContact O-N 3.32Å; L104-E107 VanDerWaalsContact O-N 3.08Å; L104-I108 HydrophobicContact CB-CD1 4.13Å; L104-I108 HydrophobicContact CB-CG1 4.37Å; L104-I108 WeakPolarHBondContact O-CG1 3.3Å; L104-I108 PolarHBondContact O-N 2.55Å
105L98.7Very high97.7Very high0 Ų062.2 Ų62.20%030%0.299CS..Hα-helixtrans-54.3-50.3-173-178.358000112.6I11 I45 L91 A99 F100 T103 E107 I108 L109 T131I11-L105 HydrophobicContact CD1-CD1 4.11Å; I11-L105 HydrophobicContact CD1-CD2 4.23Å; I45-L105 HydrophobicContact CD1-CD1 3.87Å; I45-L105 HydrophobicContact CG2-CD1 3.98Å; L91-L105 HydrophobicContact CD1-CB 3.56Å; L91-L105 HydrophobicContact CD1-CD1 3.83Å; L91-L105 HydrophobicContact CD1-CG 4.19Å; A99-L105 HydrophobicContact CB-CD2 3.65Å; F100-L105 HydrophobicContact CD1-CB 4.17Å; F100-L105 HydrophobicContact CD1-CD2 3.93Å; F100-L105 HydrophobicContact CD1-CG 4Å; F100-L105 HydrophobicContact CD2-CD2 3.83Å; F100-L105 HydrophobicContact CE1-CB 4.45Å; F100-L105 HydrophobicContact CE1-CD2 3.87Å; F100-L105 HydrophobicContact CE1-CG 3.84Å; F100-L105 HydrophobicContact CE2-CD2 3.73Å; F100-L105 HydrophobicContact CG-CD2 3.93Å; F100-L105 HydrophobicContact CG-CG 4.47Å; F100-L105 HydrophobicContact CZ-CD2 3.76Å; F100-L105 HydrophobicContact CZ-CG 4.14Å; T103-L105 VanDerWaalsContact C-N 3.3Å; T103-L105 WeakPolarHBondContact OG1-CB 3.49Å; T103-L105 PolarHBondContact OG1-N 3.13Å; T103-L105 VanDerWaalsContact OG1-N 3.12Å; L105-E107 VanDerWaalsContact C-N 3.28Å; L105-E107 PolarHBondContact O-N 3.4Å; L105-I108 PolarHBondContact O-N 2.82Å; L105-L109 HydrophobicContact CD1-CD1 3.94Å; L105-L109 HydrophobicContact CD1-CG 4.06Å; L105-L109 HydrophobicContact CG-CD1 3.92Å; L105-L109 HydrophobicContact CG-CG 4.44Å; L105-L109 VanDerWaalsContact O-CG 3.24Å; L105-L109 WeakPolarHBondContact O-CG 3.39Å; L105-L109 PolarHBondContact O-N 3.13Å; L105-T131 HydrophobicContact CD2-CG2 4.39Å
106A98.3Very high97.8Very high18 Ų1858.3 Ų58.315%0.14928%0.282CS..Hα-helixtrans-60.3-39.6179.900000112.3F100 L104 R110F100-A106 HydrophobicContact CD1-CB 3.95Å; F100-A106 HydrophobicContact CE1-CB 4.28Å; L104-A106 PolarHBondContact O-N 3.25Å; A106-R110 WeakPolarHBondContact O-CB 3.43Å; A106-R110 VanDerWaalsContact O-CG 3.29Å; A106-R110 WeakPolarHBondContact O-CG 3.37Å; A106-R110 PolarHBondContact O-N 2.98Å
107E98Very high97.9Very high100 Ų10055.1 Ų55.147%0.46727%0.27SS..Hα-helixtrans-69.2-43.3-178.9-62.9-177.2-166.900111.6L104 L105 R110 K111L104-E107 PolarHBondContact O-N 3.32Å; L104-E107 VanDerWaalsContact O-N 3.08Å; L105-E107 VanDerWaalsContact C-N 3.28Å; L105-E107 PolarHBondContact O-N 3.4Å; E107-R110 PolarHBondContact O-N 2.61Å; E107-K111 WeakPolarHBondContact O-CB 3.27Å; E107-K111 VanDerWaalsContact O-CG 3.31Å; E107-K111 WeakPolarHBondContact O-CG 3.15Å; E107-K111 PolarHBondContact O-N 2.92Å
108I98.1Very high97.9Very high17 Ų1752.3 Ų52.39%0.08726%0.258CS..Hα-helixtrans-60.1-50.6176.4-67.1165.6000109.7I45 Y89 L91 L104 L105 R110 K111 Q112I45-I108 HydrophobicContact CD1-CG2 3.75Å; I45-I108 HydrophobicContact CG1-CG2 4.36Å; Y89-I108 HydrophobicContact CD1-CD1 3.84Å; Y89-I108 HydrophobicContact CD1-CG1 4.3Å; Y89-I108 HydrophobicContact CD1-CG2 4.24Å; Y89-I108 HydrophobicContact CD2-CG2 3.89Å; Y89-I108 HydrophobicContact CE1-CD1 4.36Å; Y89-I108 HydrophobicContact CE1-CG1 4.34Å; Y89-I108 HydrophobicContact CE1-CG2 4.24Å; Y89-I108 HydrophobicContact CE2-CG2 3.88Å; Y89-I108 HydrophobicContact CG-CD1 4.22Å; Y89-I108 HydrophobicContact CG-CG2 4.07Å; L91-I108 HydrophobicContact CD2-CD1 3.7Å; L104-I108 HydrophobicContact CB-CD1 4.13Å; L104-I108 HydrophobicContact CB-CG1 4.37Å; L104-I108 WeakPolarHBondContact O-CG1 3.3Å; L104-I108 PolarHBondContact O-N 2.55Å; L105-I108 PolarHBondContact O-N 2.82Å; I108-R110 VanDerWaalsContact C-N 3.35Å; I108-R110 PolarHBondContact O-N 2.86Å; I108-K111 PolarHBondContact O-N 3.21Å; I108-Q112 HydrophobicContact CG2-CG 4.4Å; I108-Q112 WeakPolarHBondContact O-CB 3.25Å; I108-Q112 VanDerWaalsContact O-CG 3.25Å; I108-Q112 WeakPolarHBondContact O-CG 3.43Å; I108-Q112 PolarHBondContact O-N 3.47Å
109L98.4Very high97.9Very high0 Ų051.4 Ų51.40%025%0.254CS..Hα-helixtrans-58.9-44.3179.8-66.9173000112A9 I11 I45 F100 L105 Q112 Q113 V114 V117 F140A9-L109 HydrophobicContact CB-CD2 3.62Å; I11-L109 HydrophobicContact CD1-CD1 4.44Å; I45-L109 HydrophobicContact CD1-CD2 3.63Å; I45-L109 HydrophobicContact CD1-CG 4.22Å; F100-L109 HydrophobicContact CE1-CD1 3.8Å; F100-L109 HydrophobicContact CZ-CD1 3.89Å; L105-L109 HydrophobicContact CD1-CD1 3.94Å; L105-L109 HydrophobicContact CD1-CG 4.06Å; L105-L109 HydrophobicContact CG-CD1 3.92Å; L105-L109 HydrophobicContact CG-CG 4.44Å; L105-L109 VanDerWaalsContact O-CG 3.24Å; L105-L109 WeakPolarHBondContact O-CG 3.39Å; L105-L109 PolarHBondContact O-N 3.13Å; L109-Q112 CarbonylContact O-C 3.56Å; L109-Q112 PolarHBondContact O-N 3.21Å; L109-Q113 PolarHBondContact O-N 3.38Å; L109-V114 HydrophobicContact CB-CB 4.19Å; L109-V114 HydrophobicContact CD2-CB 4.03Å; L109-V114 HydrophobicContact CD2-CG1 3.87Å; L109-V114 HydrophobicContact CD2-CG2 4.09Å; L109-V114 WeakPolarHBondContact O-CB 3.39Å; L109-V114 PolarHBondContact O-N 3.1Å; L109-V117 HydrophobicContact CD1-CG1 3.73Å; L109-V117 HydrophobicContact CD2-CG1 4.09Å; L109-F140 HydrophobicContact CB-CE1 3.78Å; L109-F140 HydrophobicContact CB-CZ 3.7Å; L109-F140 HydrophobicContact CD1-CE1 4.09Å; L109-F140 HydrophobicContact CD1-CE2 4.17Å; L109-F140 HydrophobicContact CD1-CZ 3.85Å; L109-F140 HydrophobicContact CG-CZ 4.45Å
110R97.2Very high97.9Very high146 Ų14651.4 Ų51.455%0.55125%0.254SS*.Hα-helixtrans-65.6-44.2177.4-73.5-175.4-127.7-80.57.4112.7A106 E107 I108 Q112 Q113A106-R110 WeakPolarHBondContact O-CB 3.43Å; A106-R110 VanDerWaalsContact O-CG 3.29Å; A106-R110 WeakPolarHBondContact O-CG 3.37Å; A106-R110 PolarHBondContact O-N 2.98Å; E107-R110 PolarHBondContact O-N 2.61Å; I108-R110 VanDerWaalsContact C-N 3.35Å; I108-R110 PolarHBondContact O-N 2.86Å; R110-Q112 PolarHBondContact O-N 2.74Å; R110-Q113 WeakPolarHBondContact O-CA 3.45Å; R110-Q113 PolarHBondContact O-N 2.86Å
111K97Very high97.9Very high164 Ų16450.8 Ų50.871%0.71325%0.251SS*.Hα-helixtrans-62.1-33.8177.2-76.4174.4178.5169.70112E107 I108 Q113E107-K111 WeakPolarHBondContact O-CB 3.27Å; E107-K111 VanDerWaalsContact O-CG 3.31Å; E107-K111 WeakPolarHBondContact O-CG 3.15Å; E107-K111 PolarHBondContact O-N 2.92Å; I108-K111 PolarHBondContact O-N 3.21Å; K111-Q113 PolarHBondContact O-N 3Å
112Q95.8Very high98Very high79 Ų7943.7 Ų43.737%0.36922%0.223SC..THydrogen-bonded Turntrans-82.64174.7-64.5-70.8-2.300113.2P43 Y89 I108 L109 R110 V114P43-Q112 HydrophobicContact CG-CB 4.28Å; P43-Q112 HydrophobicContact CG-CG 4.37Å; Y89-Q112 PolarHBondContact OH-NE2 2.65Å; Y89-Q112 VanDerWaalsContact OH-NE2 3.14Å; I108-Q112 HydrophobicContact CG2-CG 4.4Å; I108-Q112 WeakPolarHBondContact O-CB 3.25Å; I108-Q112 VanDerWaalsContact O-CG 3.25Å; I108-Q112 WeakPolarHBondContact O-CG 3.43Å; I108-Q112 PolarHBondContact O-N 3.47Å; L109-Q112 CarbonylContact O-C 3.56Å; L109-Q112 PolarHBondContact O-N 3.21Å; R110-Q112 PolarHBondContact O-N 2.74Å; Q112-V114 HydrophobicContact CB-CG2 3.82Å; Q112-V114 PolarHBondContact O-N 2.91Å; Q112-V114 VanDerWaalsContact O-N 3.15Å
113Q96.6Very high98.1Very high147 Ų14742 Ų4269%0.68720%0.198SC*.THydrogen-bonded Turntrans53.432-177.8-59.6174.567.300113.3N7 L109 R110 K111N7-Q113 WeakPolarHBondContact CB-O 3.4Å; N7-Q113 PolarHBondContact ND2-O 2.6Å; L109-Q113 PolarHBondContact O-N 3.38Å; R110-Q113 WeakPolarHBondContact O-CA 3.45Å; R110-Q113 PolarHBondContact O-N 2.86Å; K111-Q113 PolarHBondContact O-N 3Å
114V98.2Very high98.2Very high11 Ų1141 Ų417%0.06719%0.192CC..  trans-71135.8177.4174.60000109.1N7 A9 L109 Q112 T116 V117 F140N7-V114 WeakPolarHBondContact O-CA 3.47Å; N7-V114 WeakPolarHBondContact O-CG1 3.36Å; A9-V114 HydrophobicContact CB-CB 4.41Å; A9-V114 HydrophobicContact CB-CG1 3.83Å; A9-V114 HydrophobicContact CB-CG2 3.72Å; L109-V114 HydrophobicContact CB-CB 4.19Å; L109-V114 HydrophobicContact CD2-CB 4.03Å; L109-V114 HydrophobicContact CD2-CG1 3.87Å; L109-V114 HydrophobicContact CD2-CG2 4.09Å; L109-V114 WeakPolarHBondContact O-CB 3.39Å; L109-V114 PolarHBondContact O-N 3.1Å; Q112-V114 HydrophobicContact CB-CG2 3.82Å; Q112-V114 PolarHBondContact O-N 2.91Å; Q112-V114 VanDerWaalsContact O-N 3.15Å; V114-T116 WeakPolarHBondContact CG1-O 3.32Å; V114-V117 HydrophobicContact CG1-CG1 4.31Å; V114-F140 WeakPolarHBondContact O-CE1 3.49Å
115N97.8Very high98.2Very high59 Ų5938.7 Ų38.732%0.31618%0.18SC..  trans-123.8-11.8173.366.319.1000113H6 N7 R141H6-N115 WeakPolarHBondContact CA-OD1 3.11Å; N7-N115 PolarHBondContact N-OD1 2.98Å; N7-N115 PolarHBondContact O-N 3.04Å; N7-N115 PolarHBondContact O-OD1 2.94Å; N115-R141 PolarHBondContact O-N 3.09Å
116T98.6Very high98.2Very high0 Ų040.3 Ų40.30%019%0.188CC..EExtended strand (participates in β ladder)trans-128.4119.8175.3-55.30000109.8H6 N7 Y8 A9 V114 R141 F143H6-T116 PolarHBondContact ND1-OG1 2.78Å; N7-T116 PolarHBondContact O-N 3.26Å; Y8-T116 CarbonylContact C-O 3.51Å; Y8-T116 VanDerWaalsContact CA-O 3.22Å; Y8-T116 WeakPolarHBondContact CA-O 3.46Å; Y8-T116 HydrophobicContact CD1-CG2 3.62Å; Y8-T116 HydrophobicContact CE1-CG2 3.69Å; A9-T116 PolarHBondContact N-O 3.37Å; V114-T116 WeakPolarHBondContact CG1-O 3.32Å; T116-R141 CarbonylContact C-O 3.49Å; T116-R141 VanDerWaalsContact CA-O 3.27Å; T116-R141 WeakPolarHBondContact CA-O 3.27Å; T116-R141 HydrophobicContact CG2-CB 3.98Å; T116-F143 HydrophobicContact CG2-CD1 3.96Å; T116-F143 HydrophobicContact CG2-CE1 4.25Å; T116-F143 HydrophobicContact CG2-CG 4.12Å
117V98.8Very high98.2Very high0 Ų039.8 Ų39.80%018%0.184CC..EExtended strand (participates in β ladder)trans-95.4141.9171.3-61.20000110.2I11 L109 V114 I119 A135 F140 R141 V142 F143I11-V117 HydrophobicContact CD1-CB 3.84Å; I11-V117 HydrophobicContact CD1-CG1 3.85Å; L109-V117 HydrophobicContact CD1-CG1 3.73Å; L109-V117 HydrophobicContact CD2-CG1 4.09Å; V114-V117 HydrophobicContact CG1-CG1 4.31Å; V117-I119 HydrophobicContact CB-CD1 4.43Å; V117-I119 HydrophobicContact CG2-CD1 4.01Å; V117-I119 HydrophobicContact CG2-CG1 4.4Å; V117-A135 HydrophobicContact CG2-CB 3.54Å; V117-F140 HydrophobicContact CG1-CB 4.22Å; V117-F140 HydrophobicContact CG1-CD1 4.09Å; V117-F140 HydrophobicContact CG1-CG 4.14Å; V117-F140 HydrophobicContact CG2-CB 4.27Å; V117-R141 PolarHBondContact N-O 3.27Å; V117-V142 HydrophobicContact CG2-CG2 4.13Å; V117-F143 PolarHBondContact O-N 3.35Å
118V98.9Very high98.3Very high0 Ų035 Ų350%016%0.161CC..EExtended strand (participates in β ladder)trans-114.2111.4176.8-179.20000107.2Y8 A9 L10 I11 F143 L145 F177Y8-V118 HydrophobicContact CD1-CG2 3.98Å; A9-V118 PolarHBondContact O-N 3.17Å; L10-V118 HydrophobicContact CD1-CB 4.12Å; L10-V118 HydrophobicContact CD1-CG1 3.8Å; I11-V118 PolarHBondContact N-O 3.11Å; V118-F143 CarbonylContact C-O 3.52Å; V118-F143 VanDerWaalsContact CA-O 3.32Å; V118-F143 WeakPolarHBondContact CA-O 3.44Å; V118-F143 HydrophobicContact CB-CB 4.39Å; V118-F143 HydrophobicContact CG1-CB 4.41Å; V118-F143 HydrophobicContact CG2-CB 3.91Å; V118-F143 HydrophobicContact CG2-CD2 4.49Å; V118-L145 HydrophobicContact CG1-CD1 3.8Å; V118-L145 HydrophobicContact CG1-CD2 3.72Å; V118-L145 HydrophobicContact CG1-CG 3.68Å; V118-F177 HydrophobicContact CB-CE1 4.4Å; V118-F177 HydrophobicContact CB-CE2 4.46Å; V118-F177 HydrophobicContact CB-CZ 4.22Å; V118-F177 HydrophobicContact CG1-CD1 3.95Å; V118-F177 HydrophobicContact CG1-CD2 4.38Å; V118-F177 HydrophobicContact CG1-CE1 3.94Å; V118-F177 HydrophobicContact CG1-CE2 4.4Å; V118-F177 HydrophobicContact CG1-CG 4.17Å; V118-F177 HydrophobicContact CG1-CZ 4.19Å; V118-F177 HydrophobicContact CG2-CD2 3.99Å; V118-F177 HydrophobicContact CG2-CE1 4.19Å; V118-F177 HydrophobicContact CG2-CE2 3.45Å; V118-F177 VanDerWaalsContact CG2-CE2 3.45Å; V118-F177 HydrophobicContact CG2-CZ 3.57Å
119I99Very high98.3Very high0 Ų035.3 Ų35.30%016%0.162CC..EExtended strand (participates in β ladder)trans-91127.5-172.4-56.1-61.8000110I11 I13 V117 C128 T131 A132 V142 F143 F144 L145I11-I119 HydrophobicContact CB-CD1 4.41Å; I11-I119 HydrophobicContact CD1-CD1 4.06Å; I13-I119 HydrophobicContact CD1-CG2 3.86Å; V117-I119 HydrophobicContact CB-CD1 4.43Å; V117-I119 HydrophobicContact CG2-CD1 4.01Å; V117-I119 HydrophobicContact CG2-CG1 4.4Å; I119-C128 HydrophobicContact CG2-CB 3.87Å; I119-T131 HydrophobicContact CD1-CG2 4.08Å; I119-A132 HydrophobicContact CG1-CB 4.04Å; I119-V142 HydrophobicContact CG1-CG1 3.99Å; I119-F143 PolarHBondContact N-O 3.49Å; I119-F144 HydrophobicContact CB-CD2 3.79Å; I119-F144 HydrophobicContact CB-CE2 4.2Å; I119-F144 HydrophobicContact CB-CG 4.41Å; I119-F144 HydrophobicContact CG1-CD2 4.33Å; I119-F144 HydrophobicContact CG2-CD2 3.78Å; I119-F144 HydrophobicContact CG2-CE2 3.65Å; I119-F144 HydrophobicContact CG2-CZ 4.41Å; I119-L145 PolarHBondContact O-N 3.42Å
120S98.9Very high98.3Very high0 Ų037.5 Ų37.50%018%0.175CC..EExtended strand (participates in β ladder)trans-144.4172.617673.70000111.5I11 V12 I13 G148I11-S120 PolarHBondContact O-N 3.24Å; I11-S120 PolarHBondContact O-OG 2.85Å; I11-S120 VanDerWaalsContact O-OG 3.09Å; V12-S120 WeakPolarHBondContact CA-OG 3.37Å; I13-S120 VanDerWaalsContact CB-O 3.26Å; I13-S120 WeakPolarHBondContact CB-O 3.13Å; I13-S120 WeakPolarHBondContact CG1-O 3.47Å; I13-S120 PolarHBondContact N-O 3.01Å; S120-G148 CarbonylContact C-O 3.48Å; S120-G148 VanDerWaalsContact CA-O 3.29Å; S120-G148 WeakPolarHBondContact CA-O 3.44Å; S120-G148 WeakPolarHBondContact CB-O 3.45Å
121G98.9Very high98.4Very high0 Ų030.5 Ų30.50%015%0.149CC..EExtended strand (participates in β ladder)trans100.1-149.1178.400000114.3I13 C128 G148 T149 A150I13-G121 CarbonylContact O-C 3.59Å; I13-G121 VanDerWaalsContact O-CA 3.28Å; I13-G121 WeakPolarHBondContact O-CA 3.2Å; G121-C128 PolarHBondContact O-SG 3.39Å; G121-G148 PolarHBondContact N-O 3.49Å; G121-T149 WeakPolarHBondContact O-CA 3.41Å; G121-A150 PolarHBondContact O-N 2.94Å
122V98.8Very high98.5Very high0 Ų022.7 Ų22.70%012%0.115CC..EExtended strand (participates in β ladder)trans-136.8152.6-171.3-62.30000112.8I13 D14 F19 L22 I26 A150I13-V122 PolarHBondContact O-N 2.88Å; D14-V122 WeakPolarHBondContact O-CG2 3.39Å; F19-V122 HydrophobicContact CB-CG2 3.7Å; F19-V122 HydrophobicContact CD2-CG2 4.1Å; F19-V122 HydrophobicContact CG-CG2 4Å; L22-V122 HydrophobicContact CB-CG1 3.86Å; I26-V122 HydrophobicContact CD1-CG1 4.06Å; V122-A150 HydrophobicContact CG1-CB 4.02Å
123M98.8Very high98.6Very high32 Ų3222.8 Ų22.816%0.15811%0.112CC..  cis-88.5146.6-13.2-57.7-169.4-16700111.3F19 L22 N125 L126 C127 C128 A150F19-M123 HydrophobicContact CD1-CE 3.81Å; F19-M123 HydrophobicContact CE1-CE 3.81Å; L22-M123 HydrophobicContact CD1-CE 3.64Å; L22-M123 HydrophobicContact CD1-CG 3.71Å; L22-M123 HydrophobicContact CD1-SD 3.78Å; M123-N125 PolarHBondContact O-N 2.94Å; M123-L126 HydrophobicContact CB-CB 4.23Å; M123-L126 HydrophobicContact CB-CD1 4.4Å; M123-L126 HydrophobicContact CB-CG 4.41Å; M123-L126 PolarHBondContact O-N 3.49Å; M123-L126 VanDerWaalsContact O-N 3.1Å; M123-L126 HydrophobicContact SD-CD1 4.03Å; M123-C127 PolarHBondContact O-N 2.98Å; M123-C128 WeakPolarHBondContact O-CB 3.47Å; M123-C128 PolarHBondContact O-N 3.33Å; M123-C128 VanDerWaalsContact O-N 3.13Å; M123-A150 CarbonylContact C-O 3.43Å; M123-A150 VanDerWaalsContact CA-O 3.24Å; M123-A150 WeakPolarHBondContact CA-O 3.3Å
124T98.9Very high98.7Very high0 Ų016.5 Ų16.50%09%0.085CC..Iπ-helixtrans-44.4-58.1-179.9-54.60000112.6L126 C128 E129 F144 T149 A150 H157 T160T124-L126 PolarHBondContact O-N 2.67Å; T124-C128 WeakPolarHBondContact O-CB 3.4Å; T124-E129 VanDerWaalsContact O-CB 3.27Å; T124-E129 WeakPolarHBondContact O-CB 3.45Å; T124-E129 PolarHBondContact O-N 3.09Å; T124-F144 HydrophobicContact CG2-CE1 3.87Å; T124-F144 HydrophobicContact CG2-CZ 3.98Å; T124-T149 WeakPolarHBondContact OG1-CB 3.42Å; T124-T149 PolarHBondContact OG1-OG1 3.15Å; T124-A150 PolarHBondContact N-O 3.02Å; T124-A150 WeakPolarHBondContact OG1-CA 3.43Å; T124-A150 PolarHBondContact OG1-N 2.85Å; T124-A150 PolarHBondContact OG1-O 2.81Å; T124-H157 WeakPolarHBondContact CG2-ND1 3.36Å; T124-H157 PolarHBondContact OG1-ND1 3.33Å; T124-T160 HydrophobicContact CG2-CG2 3.7Å
125N98.7Very high98.8Very high39 Ų3916 Ų1621%0.2098%0.081CC..Iπ-helixtrans-85.50-17463.7-65.9000114.7M123 T151 M156 T160M123-N125 PolarHBondContact O-N 2.94Å; N125-T151 VanDerWaalsContact OD1-CB 3.28Å; N125-T151 WeakPolarHBondContact OD1-CB 3.47Å; N125-T151 PolarHBondContact OD1-OG1 2.92Å; N125-M156 HydrophobicContact CB-CB 4.31Å; N125-T160 VanDerWaalsContact CA-OG1 3.25Å; N125-T160 WeakPolarHBondContact CA-OG1 3.43Å; N125-T160 WeakPolarHBondContact CB-OG1 3.32Å
126L98.6Very high98.8Very high34 Ų3417.7 Ų17.718%0.1789%0.086CC..Iπ-helixtrans-116.7-101.3-178.7-59.5179.5000110.1W65 Y97 M123 T124 C128 E129 T130W65-L126 HydrophobicContact CH2-CD1 4.42Å; W65-L126 HydrophobicContact CZ2-CD1 3.79Å; Y97-L126 HydrophobicContact CD1-CB 4.24Å; Y97-L126 HydrophobicContact CE1-CB 4.22Å; Y97-L126 HydrophobicContact CE1-CD1 4.27Å; Y97-L126 HydrophobicContact CE2-CD2 4.29Å; M123-L126 HydrophobicContact CB-CB 4.23Å; M123-L126 HydrophobicContact CB-CD1 4.4Å; M123-L126 HydrophobicContact CB-CG 4.41Å; M123-L126 PolarHBondContact O-N 3.49Å; M123-L126 VanDerWaalsContact O-N 3.1Å; M123-L126 HydrophobicContact SD-CD1 4.03Å; T124-L126 PolarHBondContact O-N 2.67Å; L126-C128 VanDerWaalsContact C-N 3.3Å; L126-C128 PolarHBondContact O-N 3.06Å; L126-E129 PolarHBondContact O-N 2.77Å; L126-T130 WeakPolarHBondContact O-CB 3.26Å; L126-T130 PolarHBondContact O-N 3.2Å; L126-T130 PolarHBondContact O-OG1 3.24Å
127C98.8Very high98.8Very high8 Ų822.4 Ų22.45%0.05412%0.115CC..Iπ-helixtrans-57.6-41.5-176.7-59.70000112.5I13 D14 K94 Y97 M123 T131I13-C127 HydrophobicContact CG2-CB 3.47Å; I13-C127 VanDerWaalsContact CG2-CB 3.47Å; D14-C127 WeakPolarHBondContact OD2-CB 3.43Å; D14-C127 PolarHBondContact OD2-SG 3.06Å; K94-C127 PolarHBondContact NZ-SG 3.47Å; K94-C127 VanDerWaalsContact NZ-SG 3.38Å; Y97-C127 WeakPolarHBondContact O-CA 3.21Å; M123-C127 PolarHBondContact O-N 2.98Å; C127-T131 WeakPolarHBondContact O-CB 3.28Å; C127-T131 PolarHBondContact O-N 2.99Å; C127-T131 PolarHBondContact O-OG1 3.4Å
128C98.9Very high98.8Very high0 Ų026.1 Ų26.10%013%0.129CC..Iπ-helixtrans-67.2-54.6179.8-59.80000111.7I13 I119 G121 M123 T124 L126 T130 T131 A132 F144 T149I13-C128 HydrophobicContact CD1-CB 4.37Å; I119-C128 HydrophobicContact CG2-CB 3.87Å; G121-C128 PolarHBondContact O-SG 3.39Å; M123-C128 WeakPolarHBondContact O-CB 3.47Å; M123-C128 PolarHBondContact O-N 3.33Å; M123-C128 VanDerWaalsContact O-N 3.13Å; T124-C128 WeakPolarHBondContact O-CB 3.4Å; L126-C128 VanDerWaalsContact C-N 3.3Å; L126-C128 PolarHBondContact O-N 3.06Å; C128-T130 PolarHBondContact O-N 3.27Å; C128-T131 PolarHBondContact O-N 2.6Å; C128-A132 VanDerWaalsContact O-CB 3.29Å; C128-A132 WeakPolarHBondContact O-CB 3.4Å; C128-A132 PolarHBondContact O-N 3.07Å; C128-F144 HydrophobicContact CB-CE2 3.92Å; C128-F144 HydrophobicContact CB-CZ 3.73Å; C128-T149 HydrophobicContact CB-CG2 4.26Å
129E98.9Very high98.8Very high23 Ų2333.6 Ų33.611%0.10717%0.169CC..Hα-helixtrans-61.1-43.4179.4-176.8168.6-178.100112.3T124 L126 T131 A132 R133 T160 I164T124-E129 VanDerWaalsContact O-CB 3.27Å; T124-E129 WeakPolarHBondContact O-CB 3.45Å; T124-E129 PolarHBondContact O-N 3.09Å; L126-E129 PolarHBondContact O-N 2.77Å; E129-T131 VanDerWaalsContact C-N 3.34Å; E129-T131 PolarHBondContact O-N 3.24Å; E129-A132 WeakPolarHBondContact O-CB 3.45Å; E129-A132 PolarHBondContact O-N 2.89Å; E129-R133 HydrophobicContact CG-CG 4.48Å; E129-R133 WeakPolarHBondContact O-CG 3.45Å; E129-R133 PolarHBondContact O-N 3.14Å; E129-R133 IonicContact OE1-CZ 3.25Å; E129-R133 VanDerWaalsContact OE1-CZ 3.25Å; E129-R133 IonicContact OE1-NE 2.94Å; E129-R133 PolarHBondContact OE1-NE 2.87Å; E129-R133 IonicContact OE1-NH2 2.72Å; E129-R133 PolarHBondContact OE1-NH2 3.15Å; E129-T160 HydrophobicContact CB-CG2 3.76Å; E129-T160 HydrophobicContact CG-CG2 3.95Å; E129-T160 WeakPolarHBondContact OE2-CG2 3.5Å; E129-T160 PolarHBondContact OE2-OG1 2.95Å; E129-I164 HydrophobicContact CG-CD1 4.19Å
130T98.9Very high98.7Very high45 Ų4534.1 Ų34.128%0.27617%0.171SC..Hα-helixtrans-63.1-43.5179.6-540000110.9D98 L126 C128 S134D98-T130 HydrophobicContact CB-CG2 3.76Å; L126-T130 WeakPolarHBondContact O-CB 3.26Å; L126-T130 PolarHBondContact O-N 3.2Å; L126-T130 PolarHBondContact O-OG1 3.24Å; C128-T130 PolarHBondContact O-N 3.27Å; T130-S134 VanDerWaalsContact O-CB 3.23Å; T130-S134 WeakPolarHBondContact O-CB 3.34Å; T130-S134 PolarHBondContact O-N 2.99Å; T130-S134 PolarHBondContact O-OG 2.79Å
131T98.9Very high98.7Very high0 Ų041.1 Ų41.10%020%0.197CC..Hα-helixtrans-67.1-40176.8-59.60000111.3I13 Y97 A99 F100 L105 I119 C127 C128 E129 S134 A135I13-T131 HydrophobicContact CD1-CG2 3.98Å; Y97-T131 PolarHBondContact O-OG1 3.2Å; A99-T131 HydrophobicContact CB-CG2 3.69Å; A99-T131 WeakPolarHBondContact CB-OG1 3.44Å; A99-T131 PolarHBondContact N-OG1 3.29Å; F100-T131 HydrophobicContact CD2-CG2 4.1Å; F100-T131 HydrophobicContact CE2-CG2 3.83Å; L105-T131 HydrophobicContact CD2-CG2 4.39Å; I119-T131 HydrophobicContact CD1-CG2 4.08Å; C127-T131 WeakPolarHBondContact O-CB 3.28Å; C127-T131 PolarHBondContact O-N 2.99Å; C127-T131 PolarHBondContact O-OG1 3.4Å; C128-T131 PolarHBondContact O-N 2.6Å; E129-T131 VanDerWaalsContact C-N 3.34Å; E129-T131 PolarHBondContact O-N 3.24Å; T131-S134 CarbonylContact O-C 3.54Å; T131-S134 PolarHBondContact O-N 2.82Å; T131-A135 WeakPolarHBondContact O-CB 3.34Å; T131-A135 PolarHBondContact O-N 2.72Å
132A98.9Very high98.7Very high0 Ų041.3 Ų41.30%020%0.199CC..Hα-helixtrans-59.6-49.9176.300000111.8I119 C128 E129 S134 A135 F136 V142 F144 I164I119-A132 HydrophobicContact CG1-CB 4.04Å; C128-A132 VanDerWaalsContact O-CB 3.29Å; C128-A132 WeakPolarHBondContact O-CB 3.4Å; C128-A132 PolarHBondContact O-N 3.07Å; E129-A132 WeakPolarHBondContact O-CB 3.45Å; E129-A132 PolarHBondContact O-N 2.89Å; A132-S134 VanDerWaalsContact C-N 3.29Å; A132-S134 PolarHBondContact O-N 2.75Å; A132-A135 WeakPolarHBondContact O-CB 3.43Å; A132-A135 PolarHBondContact O-N 2.92Å; A132-F136 PolarHBondContact O-N 3.13Å; A132-V142 HydrophobicContact CB-CG1 3.95Å; A132-V142 WeakPolarHBondContact O-CG2 3.42Å; A132-F144 HydrophobicContact CB-CD2 3.76Å; A132-F144 HydrophobicContact CB-CE2 3.9Å; A132-I164 HydrophobicContact CB-CD1 3.77Å
133R98.8Very high98.7Very high80 Ų8042 Ų4230%0.30220%0.201SC..Hα-helixtrans-61.5-40.3175.6-68.8169.7176.9-91.50.9111.5E129 A135 F136 V137 I164 F168E129-R133 HydrophobicContact CG-CG 4.48Å; E129-R133 WeakPolarHBondContact O-CG 3.45Å; E129-R133 PolarHBondContact O-N 3.14Å; E129-R133 IonicContact OE1-CZ 3.25Å; E129-R133 VanDerWaalsContact OE1-CZ 3.25Å; E129-R133 IonicContact OE1-NE 2.94Å; E129-R133 PolarHBondContact OE1-NE 2.87Å; E129-R133 IonicContact OE1-NH2 2.72Å; E129-R133 PolarHBondContact OE1-NH2 3.15Å; R133-A135 VanDerWaalsContact C-N 3.34Å; R133-A135 PolarHBondContact O-N 3.16Å; R133-F136 PolarHBondContact O-N 3.07Å; R133-V137 PolarHBondContact O-N 3.37Å; R133-V137 VanDerWaalsContact O-N 3.1Å; R133-I164 HydrophobicContact CG-CD1 4.43Å; R133-F168 HydrophobicContact CB-CD1 4.34Å; R133-F168 HydrophobicContact CB-CE1 4.48Å; R133-F168 HydrophobicContact CG-CD1 3.89Å; R133-F168 HydrophobicContact CG-CD2 4.33Å; R133-F168 HydrophobicContact CG-CE1 4.03Å; R133-F168 HydrophobicContact CG-CE2 4.48Å; R133-F168 HydrophobicContact CG-CG 4.06Å; R133-F168 HydrophobicContact CG-CZ 4.35Å; R133-F168 VanDerWaalsContact CZ-CE2 3.49Å
134S98.8Very high98.7Very high16 Ų1640.4 Ų40.411%0.11219%0.194CC..Hα-helixtrans-66.6-34.1178.1-67.10000113.1D98 T130 T131 A132 V137 R138D98-S134 WeakPolarHBondContact OD1-CB 3.43Å; D98-S134 PolarHBondContact OD1-OG 2.67Å; D98-S134 PolarHBondContact OD2-OG 3.35Å; T130-S134 VanDerWaalsContact O-CB 3.23Å; T130-S134 WeakPolarHBondContact O-CB 3.34Å; T130-S134 PolarHBondContact O-N 2.99Å; T130-S134 PolarHBondContact O-OG 2.79Å; T131-S134 CarbonylContact O-C 3.54Å; T131-S134 PolarHBondContact O-N 2.82Å; A132-S134 VanDerWaalsContact C-N 3.29Å; A132-S134 PolarHBondContact O-N 2.75Å; S134-V137 WeakPolarHBondContact O-CG2 3.24Å; S134-R138 VanDerWaalsContact O-CD 3.29Å; S134-R138 WeakPolarHBondContact O-CD 3.28Å; S134-R138 VanDerWaalsContact O-CG 3.24Å; S134-R138 WeakPolarHBondContact O-CG 3.21Å; S134-R138 PolarHBondContact O-NH1 3.06Å
135A98.9Very high98.7Very high0 Ų040.4 Ų40.40%019%0.194CC..Hα-helixtrans-67.4-46.2171.800000111.3F100 V117 T131 A132 R133 V137 R138 D139 F140 V142F100-A135 HydrophobicContact CE2-CB 3.7Å; F100-A135 HydrophobicContact CZ-CB 3.79Å; V117-A135 HydrophobicContact CG2-CB 3.54Å; T131-A135 WeakPolarHBondContact O-CB 3.34Å; T131-A135 PolarHBondContact O-N 2.72Å; A132-A135 WeakPolarHBondContact O-CB 3.43Å; A132-A135 PolarHBondContact O-N 2.92Å; R133-A135 VanDerWaalsContact C-N 3.34Å; R133-A135 PolarHBondContact O-N 3.16Å; A135-V137 PolarHBondContact O-N 3.18Å; A135-R138 CarbonylContact O-C 3.55Å; A135-R138 WeakPolarHBondContact O-CA 3.41Å; A135-R138 PolarHBondContact O-N 2.89Å; A135-D139 PolarHBondContact O-N 3.1Å; A135-F140 HydrophobicContact CB-CB 4.1Å; A135-F140 HydrophobicContact CB-CD2 4.43Å; A135-F140 WeakPolarHBondContact O-CB 3.41Å; A135-F140 PolarHBondContact O-N 3.46Å; A135-F140 VanDerWaalsContact O-N 3.12Å; A135-V142 HydrophobicContact CB-CG2 3.92Å
136F98.8Very high98.7Very high94 Ų9440 Ų4041%0.41219%0.194SC..Hα-helixtrans-57.1-48.6179.8176.9-95.3000112.2A132 R133 R138 D139 V142 F168A132-F136 PolarHBondContact O-N 3.13Å; R133-F136 PolarHBondContact O-N 3.07Å; F136-R138 PolarHBondContact O-N 2.76Å; F136-R138 VanDerWaalsContact O-N 3.11Å; F136-D139 PolarHBondContact O-N 3.12Å; F136-D139 VanDerWaalsContact O-N 3.11Å; F136-V142 HydrophobicContact CB-CG2 4.05Å; F136-F168 HydrophobicContact CB-CD1 4.12Å; F136-F168 AromaticContact CD1-CD1 3.73Å; F136-F168 HydrophobicContact CD1-CD1 3.73Å; F136-F168 HydrophobicContact CD1-CE1 4.18Å; F136-F168 WeakPolarHBondContact CD2-O 3.32Å; F136-F168 HydrophobicContact CE1-CD1 4.31Å; F136-F168 HydrophobicContact CG-CB 4.47Å; F136-F168 AromaticContact CG-CD1 3.92Å; F136-F168 HydrophobicContact CG-CD1 3.92Å
137V98.5Very high98.7Very high99 Ų9941.3 Ų41.360%0.620%0.201SC*.THydrogen-bonded Turntrans-71.5-2.9178.4-56.90000114R133 S134 A135R133-V137 PolarHBondContact O-N 3.37Å; R133-V137 VanDerWaalsContact O-N 3.1Å; S134-V137 WeakPolarHBondContact O-CG2 3.24Å; A135-V137 PolarHBondContact O-N 3.18Å
138R98.5Very high98.7Very high79 Ų7941 Ų4130%0.29820%0.199SC..THydrogen-bonded Turntrans-108.619.8174.2-70.4172.3176.377.7-10.7111.8D98 S134 A135 F136 F140D98-R138 IonicContact OD2-NH2 3.74Å; S134-R138 VanDerWaalsContact O-CD 3.29Å; S134-R138 WeakPolarHBondContact O-CD 3.28Å; S134-R138 VanDerWaalsContact O-CG 3.24Å; S134-R138 WeakPolarHBondContact O-CG 3.21Å; S134-R138 PolarHBondContact O-NH1 3.06Å; A135-R138 CarbonylContact O-C 3.55Å; A135-R138 WeakPolarHBondContact O-CA 3.41Å; A135-R138 PolarHBondContact O-N 2.89Å; F136-R138 PolarHBondContact O-N 2.76Å; F136-R138 VanDerWaalsContact O-N 3.11Å; R138-F140 VanDerWaalsContact C-N 3.27Å; R138-F140 HydrophobicContact CB-CD2 3.92Å; R138-F140 HydrophobicContact CB-CE2 4.04Å; R138-F140 PolarHBondContact O-N 3.3Å
139D97.9Very high98.7Very high156 Ų15641.1 Ų41.183%0.83420%0.2SC*.THydrogen-bonded Turntrans64.821.3178.4-59.7-55.7000115.4A135 F136A135-D139 PolarHBondContact O-N 3.1Å; F136-D139 PolarHBondContact O-N 3.12Å; F136-D139 VanDerWaalsContact O-N 3.11Å
140F98.5Very high98.7Very high11 Ų1140.2 Ų40.25%0.04820%0.196CC..  trans-85.2135.5167.2-64.1-79.1000110.2F100 L109 V114 V117 A135 R138F100-F140 HydrophobicContact CE1-CD2 4.4Å; F100-F140 AromaticContact CE1-CE2 3.99Å; F100-F140 HydrophobicContact CE1-CE2 3.99Å; F100-F140 HydrophobicContact CZ-CD2 4.3Å; F100-F140 HydrophobicContact CZ-CE2 4.32Å; L109-F140 HydrophobicContact CB-CE1 3.78Å; L109-F140 HydrophobicContact CB-CZ 3.7Å; L109-F140 HydrophobicContact CD1-CE1 4.09Å; L109-F140 HydrophobicContact CD1-CE2 4.17Å; L109-F140 HydrophobicContact CD1-CZ 3.85Å; L109-F140 HydrophobicContact CG-CZ 4.45Å; V114-F140 WeakPolarHBondContact O-CE1 3.49Å; V117-F140 HydrophobicContact CG1-CB 4.22Å; V117-F140 HydrophobicContact CG1-CD1 4.09Å; V117-F140 HydrophobicContact CG1-CG 4.14Å; V117-F140 HydrophobicContact CG2-CB 4.27Å; A135-F140 HydrophobicContact CB-CB 4.1Å; A135-F140 HydrophobicContact CB-CD2 4.43Å; A135-F140 WeakPolarHBondContact O-CB 3.41Å; A135-F140 PolarHBondContact O-N 3.46Å; A135-F140 VanDerWaalsContact O-N 3.12Å; R138-F140 VanDerWaalsContact C-N 3.27Å; R138-F140 HydrophobicContact CB-CD2 3.92Å; R138-F140 HydrophobicContact CB-CE2 4.04Å; R138-F140 PolarHBondContact O-N 3.3Å
141R98.4Very high98.7Very high148 Ų14838.7 Ų38.756%0.55819%0.187SC*.EExtended strand (participates in β ladder)trans-65.6138.7162.3-66.4178-177.3-101.7-0108.5N115 T116 V117N115-R141 PolarHBondContact O-N 3.09Å; T116-R141 CarbonylContact C-O 3.49Å; T116-R141 VanDerWaalsContact CA-O 3.27Å; T116-R141 WeakPolarHBondContact CA-O 3.27Å; T116-R141 HydrophobicContact CG2-CB 3.98Å; V117-R141 PolarHBondContact N-O 3.27Å
142V98.8Very high98.6Very high4 Ų442.7 Ų42.72%0.02422%0.22CC..EExtended strand (participates in β ladder)trans-114.6123.1-177.5-177.70000110V117 I119 A132 A135 F136 F168 G169 R170V117-V142 HydrophobicContact CG2-CG2 4.13Å; I119-V142 HydrophobicContact CG1-CG1 3.99Å; A132-V142 HydrophobicContact CB-CG1 3.95Å; A132-V142 WeakPolarHBondContact O-CG2 3.42Å; A135-V142 HydrophobicContact CB-CG2 3.92Å; F136-V142 HydrophobicContact CB-CG2 4.05Å; V142-F168 WeakPolarHBondContact CB-O 2.92Å; V142-G169 CarbonylContact O-C 3.52Å; V142-G169 WeakPolarHBondContact O-CA 3.38Å; V142-R170 PolarHBondContact O-N 3.19Å
143F98.8Very high98.6Very high13 Ų1344.4 Ų44.46%0.05723%0.232CC..EExtended strand (participates in β ladder)trans-106132164.1-83.624.6000107.5Y8 T116 V117 V118 I119 R170 L172 F177 L180Y8-F143 HydrophobicContact CE1-CD2 4.12Å; Y8-F143 AromaticContact CE1-CE2 3.84Å; Y8-F143 HydrophobicContact CE1-CE2 3.84Å; Y8-F143 HydrophobicContact CE1-CZ 4.39Å; T116-F143 HydrophobicContact CG2-CD1 3.96Å; T116-F143 HydrophobicContact CG2-CE1 4.25Å; T116-F143 HydrophobicContact CG2-CG 4.12Å; V117-F143 PolarHBondContact O-N 3.35Å; V118-F143 CarbonylContact C-O 3.52Å; V118-F143 VanDerWaalsContact CA-O 3.32Å; V118-F143 WeakPolarHBondContact CA-O 3.44Å; V118-F143 HydrophobicContact CB-CB 4.39Å; V118-F143 HydrophobicContact CG1-CB 4.41Å; V118-F143 HydrophobicContact CG2-CB 3.91Å; V118-F143 HydrophobicContact CG2-CD2 4.49Å; I119-F143 PolarHBondContact N-O 3.49Å; F143-R170 CarbonylContact C-O 3.5Å; F143-R170 WeakPolarHBondContact CA-O 3.15Å; F143-R170 HydrophobicContact CD1-CB 3.88Å; F143-R170 HydrophobicContact CE1-CB 3.94Å; F143-L172 HydrophobicContact CB-CD2 3.78Å; F143-L172 HydrophobicContact CD2-CD1 3.89Å; F143-L172 HydrophobicContact CD2-CD2 3.85Å; F143-L172 HydrophobicContact CE2-CD1 4.17Å; F143-L172 HydrophobicContact CG-CD2 3.89Å; F143-F177 HydrophobicContact CD2-CD2 4.29Å; F143-L180 HydrophobicContact CD2-CD1 4.45Å; F143-L180 HydrophobicContact CE2-CD1 3.6Å; F143-L180 HydrophobicContact CZ-CD1 4.39Å
144F98.9Very high98.6Very high0 Ų046.9 Ų46.90%025%0.247CC..EExtended strand (participates in β ladder)trans-124.3118.4-175.6-162.4-77000109.7I119 T124 C128 A132 S146 T149 T160 L161 I164 R170 V171 L172I119-F144 HydrophobicContact CB-CD2 3.79Å; I119-F144 HydrophobicContact CB-CE2 4.2Å; I119-F144 HydrophobicContact CB-CG 4.41Å; I119-F144 HydrophobicContact CG1-CD2 4.33Å; I119-F144 HydrophobicContact CG2-CD2 3.78Å; I119-F144 HydrophobicContact CG2-CE2 3.65Å; I119-F144 HydrophobicContact CG2-CZ 4.41Å; T124-F144 HydrophobicContact CG2-CE1 3.87Å; T124-F144 HydrophobicContact CG2-CZ 3.98Å; C128-F144 HydrophobicContact CB-CE2 3.92Å; C128-F144 HydrophobicContact CB-CZ 3.73Å; A132-F144 HydrophobicContact CB-CD2 3.76Å; A132-F144 HydrophobicContact CB-CE2 3.9Å; F144-S146 PolarHBondContact O-N 3.12Å; F144-T149 HydrophobicContact CD1-CG2 4.3Å; F144-T149 HydrophobicContact CE1-CG2 3.66Å; F144-T149 WeakPolarHBondContact CE1-OG1 3.39Å; F144-T149 HydrophobicContact CZ-CG2 3.92Å; F144-T160 HydrophobicContact CE1-CG2 4.35Å; F144-T160 HydrophobicContact CZ-CG2 3.95Å; F144-L161 HydrophobicContact CD1-CD2 3.69Å; F144-L161 HydrophobicContact CE1-CD2 3.76Å; F144-I164 HydrophobicContact CB-CG2 3.7Å; F144-I164 HydrophobicContact CD2-CD1 4.44Å; F144-I164 HydrophobicContact CD2-CG1 4.11Å; F144-I164 HydrophobicContact CD2-CG2 4.17Å; F144-I164 HydrophobicContact CE2-CG1 4.28Å; F144-I164 HydrophobicContact CG-CG1 4.47Å; F144-I164 HydrophobicContact CG-CG2 4.03Å; F144-R170 PolarHBondContact N-O 2.81Å; F144-V171 HydrophobicContact CB-CG2 4.45Å; F144-V171 WeakPolarHBondContact O-CA 3.49Å; F144-L172 PolarHBondContact O-N 3.25Å; F144-L172 VanDerWaalsContact O-N 3.17Å
145L98.9Very high98.5Very high0 Ų050 Ų500%027%0.269CS..EExtended strand (participates in β ladder)trans-80.6110.1-170.9-60-174.1000111.3L10 T33 V118 I119 N147 G148 T149 L172 F177L10-L145 HydrophobicContact CD1-CD1 4.2Å; T33-L145 HydrophobicContact CG2-CD1 4.28Å; V118-L145 HydrophobicContact CG1-CD1 3.8Å; V118-L145 HydrophobicContact CG1-CD2 3.72Å; V118-L145 HydrophobicContact CG1-CG 3.68Å; I119-L145 PolarHBondContact O-N 3.42Å; L145-N147 PolarHBondContact O-N 3.2Å; L145-G148 CarbonylContact O-C 3.52Å; L145-G148 PolarHBondContact O-N 3.44Å; L145-G148 VanDerWaalsContact O-N 3.15Å; L145-T149 PolarHBondContact O-N 3.13Å; L145-T149 VanDerWaalsContact O-N 3.13Å; L145-T149 PolarHBondContact O-OG1 3.35Å; L145-L172 CarbonylContact C-O 3.54Å; L145-L172 VanDerWaalsContact CA-O 3.24Å; L145-L172 WeakPolarHBondContact CA-O 3.4Å; L145-L172 HydrophobicContact CD2-CD2 4.15Å; L145-L172 HydrophobicContact CD2-CG 4.23Å; L145-F177 HydrophobicContact CD2-CB 3.78Å; L145-F177 HydrophobicContact CD2-CD1 4.41Å; L145-F177 HydrophobicContact CD2-CG 4.24Å
146S98.8Very high98.5Very high31 Ų3154.4 Ų54.422%0.21729%0.29CS..EExtended strand (participates in β ladder)trans-61.6-45.5-175.956.80000112.6F144 H157 L172F144-S146 PolarHBondContact O-N 3.12Å; S146-H157 PolarHBondContact O-CE1 3.12Å; S146-H157 PolarHBondContact O-NE2 3.02Å; S146-H157 VanDerWaalsContact O-NE2 3.13Å; S146-L172 PolarHBondContact N-O 3.4Å; S146-L172 PolarHBondContact OG-O 3.4Å
147N98.7Very high98.5Very high61 Ų6151.6 Ų51.633%0.32628%0.278SS..EExtended strand (participates in β ladder)trans-102.116.5173.271.4-28.5000113L145 S173 C174L145-N147 PolarHBondContact O-N 3.2Å; N147-S173 VanDerWaalsContact OD1-CA 3.31Å; N147-S173 WeakPolarHBondContact OD1-CA 3.37Å; N147-S173 WeakPolarHBondContact OD1-CB 3.47Å; N147-C174 PolarHBondContact OD1-N 3.38Å; N147-C174 PolarHBondContact OD1-SG 2.98Å
148G98.8Very high98.6Very high0 Ų052.2 Ų52.20%027%0.273CS..EExtended strand (participates in β ladder)trans-111.48.8169.600000112.3I30 S120 G121 L145 C174I30-G148 WeakPolarHBondContact CD1-O 3.41Å; S120-G148 CarbonylContact C-O 3.48Å; S120-G148 VanDerWaalsContact CA-O 3.29Å; S120-G148 WeakPolarHBondContact CA-O 3.44Å; S120-G148 WeakPolarHBondContact CB-O 3.45Å; G121-G148 PolarHBondContact N-O 3.49Å; L145-G148 CarbonylContact O-C 3.52Å; L145-G148 PolarHBondContact O-N 3.44Å; L145-G148 VanDerWaalsContact O-N 3.15Å; G148-C174 WeakPolarHBondContact CA-SG 3.33Å; G148-C174 PolarHBondContact N-SG 3.14Å; G148-C174 VanDerWaalsContact N-SG 3.44Å
149T98.9Very high98.6Very high4 Ų450.5 Ų50.53%0.02528%0.276CS..EExtended strand (participates in β ladder)trans-131.4147.317357.40000109.9G121 T124 C128 F144 L145 H157G121-T149 WeakPolarHBondContact O-CA 3.41Å; T124-T149 WeakPolarHBondContact OG1-CB 3.42Å; T124-T149 PolarHBondContact OG1-OG1 3.15Å; C128-T149 HydrophobicContact CB-CG2 4.26Å; F144-T149 HydrophobicContact CD1-CG2 4.3Å; F144-T149 HydrophobicContact CE1-CG2 3.66Å; F144-T149 WeakPolarHBondContact CE1-OG1 3.39Å; F144-T149 HydrophobicContact CZ-CG2 3.92Å; L145-T149 PolarHBondContact O-N 3.13Å; L145-T149 VanDerWaalsContact O-N 3.13Å; L145-T149 PolarHBondContact O-OG1 3.35Å; T149-H157 PolarHBondContact O-CE1 3.33Å; T149-H157 VanDerWaalsContact O-CE1 3.24Å
150A98.8Very high98.6Very high4 Ų443.2 Ų43.23%0.03324%0.237CC..EExtended strand (participates in β ladder)trans-136.9153.2177.400000111.4L22 I26 G121 V122 M123 T124L22-A150 HydrophobicContact CB-CB 4.3Å; L22-A150 WeakPolarHBondContact O-CB 3.45Å; I26-A150 HydrophobicContact CD1-CB 4.38Å; I26-A150 HydrophobicContact CG1-CB 4.48Å; I26-A150 HydrophobicContact CG2-CB 3.92Å; G121-A150 PolarHBondContact O-N 2.94Å; V122-A150 HydrophobicContact CG1-CB 4.02Å; M123-A150 CarbonylContact C-O 3.43Å; M123-A150 VanDerWaalsContact CA-O 3.24Å; M123-A150 WeakPolarHBondContact CA-O 3.3Å; T124-A150 PolarHBondContact N-O 3.02Å; T124-A150 WeakPolarHBondContact OG1-CA 3.43Å; T124-A150 PolarHBondContact OG1-N 2.85Å; T124-A150 PolarHBondContact OG1-O 2.81Å
151T98.6Very high98.6Very high12 Ų1244.2 Ų44.27%0.07424%0.243CC..  trans-150.8171.5172.6-173.10000109.6N125 S153 M156 H157N125-T151 VanDerWaalsContact OD1-CB 3.28Å; N125-T151 WeakPolarHBondContact OD1-CB 3.47Å; N125-T151 PolarHBondContact OD1-OG1 2.92Å; T151-S153 WeakPolarHBondContact CG2-O 3.41Å; T151-S153 PolarHBondContact O-N 3.49Å; T151-M156 HydrophobicContact CG2-CB 4.13Å; T151-H157 HydrophobicContact CG2-CB 3.73Å
152A97.4Very high98.7Very high84 Ų8443.2 Ų43.269%0.69425%0.248SC*.SBendtrans-65.7-17.8-173.700000114.8
153S97.9Very high98.7Very high37 Ų3746.7 Ų46.726%0.25927%0.267SS..  trans-138.3131.9-175.1178.60000112.3T151 S155 M156 H157T151-S153 WeakPolarHBondContact CG2-O 3.41Å; T151-S153 PolarHBondContact O-N 3.49Å; S153-S155 PolarHBondContact O-N 2.78Å; S153-S155 PolarHBondContact OG-N 3.48Å; S153-S155 PolarHBondContact OG-OG 3.33Å; S153-M156 PolarHBondContact O-N 3.16Å; S153-H157 WeakPolarHBondContact O-CB 3.46Å; S153-H157 PolarHBondContact O-N 2.88Å
154E98.2Very high98.7Very high132 Ų13246.1 Ų46.162%0.61726%0.264SS*.Hα-helixtrans-60.2-34.9175.8-168-173.4167.700112.1H157 K158E154-H157 WeakPolarHBondContact O-CB 3.44Å; E154-H157 PolarHBondContact O-N 3.05Å; E154-K158 HydrophobicContact CG-CD 4.15Å; E154-K158 WeakPolarHBondContact O-CB 3.45Å; E154-K158 WeakPolarHBondContact O-CG 3.24Å; E154-K158 PolarHBondContact O-N 3.43Å; E154-K158 WeakPolarHBondContact OE1-CE 3.2Å; E154-K158 IonicContact OE1-NZ 3.4Å; E154-K158 PolarHBondContact OE1-NZ 3.29Å
155S98.6Very high98.6Very high82 Ų8248.1 Ų48.157%0.57329%0.285SS*.Hα-helixtrans-69.3-41178.563.10000111.7S153 A159S153-S155 PolarHBondContact O-N 2.78Å; S153-S155 PolarHBondContact OG-N 3.48Å; S153-S155 PolarHBondContact OG-OG 3.33Å; S155-A159 VanDerWaalsContact O-CB 3.26Å; S155-A159 WeakPolarHBondContact O-CB 3.23Å; S155-A159 PolarHBondContact O-N 3.13Å
156M98.8Very high98.6Very high91 Ų9158.5 Ų58.545%0.44833%0.325SS..Hα-helixtrans-64.4-41.4173.4-64.5-179.8-167.800111.5N125 T151 S153 T160N125-M156 HydrophobicContact CB-CB 4.31Å; T151-M156 HydrophobicContact CG2-CB 4.13Å; S153-M156 PolarHBondContact O-N 3.16Å; M156-T160 PolarHBondContact O-N 2.96Å; M156-T160 PolarHBondContact O-OG1 2.88Å
157H98.8Very high98.6Very high35 Ų3558.5 Ų58.516%0.16233%0.331CS..Hα-helixtrans-58.5-55.6175.8-174.775.7000110.8T124 S146 T149 T151 S153 E154 A159 T160 L161T124-H157 WeakPolarHBondContact CG2-ND1 3.36Å; T124-H157 PolarHBondContact OG1-ND1 3.33Å; S146-H157 PolarHBondContact O-CE1 3.12Å; S146-H157 PolarHBondContact O-NE2 3.02Å; S146-H157 VanDerWaalsContact O-NE2 3.13Å; T149-H157 PolarHBondContact O-CE1 3.33Å; T149-H157 VanDerWaalsContact O-CE1 3.24Å; T151-H157 HydrophobicContact CG2-CB 3.73Å; S153-H157 WeakPolarHBondContact O-CB 3.46Å; S153-H157 PolarHBondContact O-N 2.88Å; E154-H157 WeakPolarHBondContact O-CB 3.44Å; E154-H157 PolarHBondContact O-N 3.05Å; H157-A159 PolarHBondContact O-N 3.33Å; H157-T160 WeakPolarHBondContact O-CB 3.5Å; H157-T160 PolarHBondContact O-N 3.1Å; H157-L161 WeakPolarHBondContact NE2-CD1 3.43Å; H157-L161 WeakPolarHBondContact O-CG 3.32Å; H157-L161 PolarHBondContact O-N 3.01Å
158K98.7Very high98.6Very high112 Ų11257.8 Ų57.849%0.48733%0.325SS..Hα-helixtrans-59.6-43.8178.9-76.2174169170.30112.6E154 T160 L161 L162E154-K158 HydrophobicContact CG-CD 4.15Å; E154-K158 WeakPolarHBondContact O-CB 3.45Å; E154-K158 WeakPolarHBondContact O-CG 3.24Å; E154-K158 PolarHBondContact O-N 3.43Å; E154-K158 WeakPolarHBondContact OE1-CE 3.2Å; E154-K158 IonicContact OE1-NZ 3.4Å; E154-K158 PolarHBondContact OE1-NZ 3.29Å; K158-T160 VanDerWaalsContact C-N 3.3Å; K158-T160 PolarHBondContact O-N 2.81Å; K158-L161 PolarHBondContact O-N 2.88Å; K158-L162 WeakPolarHBondContact O-CG 3.46Å; K158-L162 PolarHBondContact O-N 2.96Å
159A98.8Very high98.6Very high44 Ų4459.2 Ų59.236%0.36434%0.34SS..Hα-helixtrans-59.1-42.7177.500000111.7S155 H157 L162 N163S155-A159 VanDerWaalsContact O-CB 3.26Å; S155-A159 WeakPolarHBondContact O-CB 3.23Å; S155-A159 PolarHBondContact O-N 3.13Å; H157-A159 PolarHBondContact O-N 3.33Å; A159-L162 PolarHBondContact O-N 3.09Å; A159-N163 WeakPolarHBondContact O-CB 3.45Å; A159-N163 PolarHBondContact O-N 2.78Å; A159-N163 PolarHBondContact O-ND2 2.86Å
160T98.9Very high98.5Very high2 Ų264.8 Ų64.81%0.01236%0.36CS..Hα-helixtrans-61.1-49.4175.1-54.90000111.4T124 N125 E129 F144 M156 H157 K158 L162 N163 I164T124-T160 HydrophobicContact CG2-CG2 3.7Å; N125-T160 VanDerWaalsContact CA-OG1 3.25Å; N125-T160 WeakPolarHBondContact CA-OG1 3.43Å; N125-T160 WeakPolarHBondContact CB-OG1 3.32Å; E129-T160 HydrophobicContact CB-CG2 3.76Å; E129-T160 HydrophobicContact CG-CG2 3.95Å; E129-T160 WeakPolarHBondContact OE2-CG2 3.5Å; E129-T160 PolarHBondContact OE2-OG1 2.95Å; F144-T160 HydrophobicContact CE1-CG2 4.35Å; F144-T160 HydrophobicContact CZ-CG2 3.95Å; M156-T160 PolarHBondContact O-N 2.96Å; M156-T160 PolarHBondContact O-OG1 2.88Å; H157-T160 WeakPolarHBondContact O-CB 3.5Å; H157-T160 PolarHBondContact O-N 3.1Å; K158-T160 VanDerWaalsContact C-N 3.3Å; K158-T160 PolarHBondContact O-N 2.81Å; T160-L162 VanDerWaalsContact C-N 3.31Å; T160-L162 PolarHBondContact O-N 3.04Å; T160-N163 PolarHBondContact O-N 3.12Å; T160-I164 HydrophobicContact CG2-CG1 4.02Å; T160-I164 WeakPolarHBondContact O-CB 3.35Å; T160-I164 WeakPolarHBondContact O-CG1 3.49Å; T160-I164 PolarHBondContact O-N 3.44Å
161L98.9Very high98.5Very high32 Ų3266.8 Ų66.817%0.16837%0.372CS..Hα-helixtrans-59.8-42.5-179.2-63.2-172.1000111.6F144 H157 K158 G165 V171F144-L161 HydrophobicContact CD1-CD2 3.69Å; F144-L161 HydrophobicContact CE1-CD2 3.76Å; H157-L161 WeakPolarHBondContact NE2-CD1 3.43Å; H157-L161 WeakPolarHBondContact O-CG 3.32Å; H157-L161 PolarHBondContact O-N 3.01Å; K158-L161 PolarHBondContact O-N 2.88Å; L161-G165 PolarHBondContact O-N 3.34Å; L161-V171 HydrophobicContact CB-CG1 4.4Å; L161-V171 HydrophobicContact CD1-CG1 4.45Å; L161-V171 HydrophobicContact CD2-CG1 3.98Å; L161-V171 HydrophobicContact CD2-CG2 4.5Å; L161-V171 WeakPolarHBondContact O-CG2 3.46Å
162L98.8Very high98.5Very high128 Ų12866.4 Ų66.467%0.6737%0.369SS*.Hα-helixtrans-61-48.4175.4-72170.3000111.5K158 A159 T160 G165 Y166K158-L162 WeakPolarHBondContact O-CG 3.46Å; K158-L162 PolarHBondContact O-N 2.96Å; A159-L162 PolarHBondContact O-N 3.09Å; T160-L162 VanDerWaalsContact C-N 3.31Å; T160-L162 PolarHBondContact O-N 3.04Å; L162-G165 PolarHBondContact O-N 2.88Å; L162-Y166 VanDerWaalsContact O-CB 3.3Å; L162-Y166 WeakPolarHBondContact O-CB 3.45Å; L162-Y166 PolarHBondContact O-N 2.88Å
163N98.9Very high98.6Very high77 Ų7763.4 Ų63.441%0.41234%0.343SS..Hα-helixtrans-65.8-43.1-178.3-71.5-27.3000112.4A159 T160 Y166 G167 F168A159-N163 WeakPolarHBondContact O-CB 3.45Å; A159-N163 PolarHBondContact O-N 2.78Å; A159-N163 PolarHBondContact O-ND2 2.86Å; T160-N163 PolarHBondContact O-N 3.12Å; N163-Y166 PolarHBondContact O-N 3.02Å; N163-G167 PolarHBondContact O-N 2.84Å; N163-F168 WeakPolarHBondContact O-CD2 3.33Å
164I98.8Very high98.6Very high0 Ų061.7 Ų61.70%033%0.331CS..Hα-helixtrans-63.4-48176.3-68.9-63.8000110.5E129 A132 R133 F144 T160 Y166 G167 F168 G169 V171E129-I164 HydrophobicContact CG-CD1 4.19Å; A132-I164 HydrophobicContact CB-CD1 3.77Å; R133-I164 HydrophobicContact CG-CD1 4.43Å; F144-I164 HydrophobicContact CB-CG2 3.7Å; F144-I164 HydrophobicContact CD2-CD1 4.44Å; F144-I164 HydrophobicContact CD2-CG1 4.11Å; F144-I164 HydrophobicContact CD2-CG2 4.17Å; F144-I164 HydrophobicContact CE2-CG1 4.28Å; F144-I164 HydrophobicContact CG-CG1 4.47Å; F144-I164 HydrophobicContact CG-CG2 4.03Å; T160-I164 HydrophobicContact CG2-CG1 4.02Å; T160-I164 WeakPolarHBondContact O-CB 3.35Å; T160-I164 WeakPolarHBondContact O-CG1 3.49Å; T160-I164 PolarHBondContact O-N 3.44Å; I164-Y166 PolarHBondContact O-N 2.8Å; I164-G167 PolarHBondContact O-N 3.07Å; I164-F168 HydrophobicContact CD1-CB 3.88Å; I164-F168 HydrophobicContact CD1-CD2 4.35Å; I164-F168 HydrophobicContact CD1-CG 4.32Å; I164-F168 PolarHBondContact O-N 3.06Å; I164-G169 PolarHBondContact O-N 3.12Å; I164-V171 HydrophobicContact CB-CG2 4.29Å; I164-V171 HydrophobicContact CG2-CG2 4Å
165G98.7Very high98.7Very high43 Ų4363.4 Ų63.444%0.44333%0.332SS..Hα-helixtrans-63.8-28.6179.100000113.7L161 L162 G169L161-G165 PolarHBondContact O-N 3.34Å; L162-G165 PolarHBondContact O-N 2.88Å; G165-G169 WeakPolarHBondContact CA-O 3.35Å
166Y98.5Very high98.7Very high217 Ų21763.9 Ų63.985%0.85133%0.325SS*.Hα-helixtrans-74.3-43.5178.2-179.1-102.6000113L162 N163 I164L162-Y166 VanDerWaalsContact O-CB 3.3Å; L162-Y166 WeakPolarHBondContact O-CB 3.45Å; L162-Y166 PolarHBondContact O-N 2.88Å; N163-Y166 PolarHBondContact O-N 3.02Å; I164-Y166 PolarHBondContact O-N 2.8Å
167G98Very high98.6Very high32 Ų3259.6 Ų59.633%0.3330%0.304SS..Hα-helixtrans-135.9-11.9-164.600000117.5N163 I164N163-G167 PolarHBondContact O-N 2.84Å; I164-G167 PolarHBondContact O-N 3.07Å
168F98.6Very high98.6Very high46 Ų4659.6 Ų59.620%0.20230%0.303CS..THydrogen-bonded Turntrans-124.2-18.2-168.6-61.4-78.9000114.3R133 F136 V142 N163 I164R133-F168 HydrophobicContact CB-CD1 4.34Å; R133-F168 HydrophobicContact CB-CE1 4.48Å; R133-F168 HydrophobicContact CG-CD1 3.89Å; R133-F168 HydrophobicContact CG-CD2 4.33Å; R133-F168 HydrophobicContact CG-CE1 4.03Å; R133-F168 HydrophobicContact CG-CE2 4.48Å; R133-F168 HydrophobicContact CG-CG 4.06Å; R133-F168 HydrophobicContact CG-CZ 4.35Å; R133-F168 VanDerWaalsContact CZ-CE2 3.49Å; F136-F168 HydrophobicContact CB-CD1 4.12Å; F136-F168 AromaticContact CD1-CD1 3.73Å; F136-F168 HydrophobicContact CD1-CD1 3.73Å; F136-F168 HydrophobicContact CD1-CE1 4.18Å; F136-F168 WeakPolarHBondContact CD2-O 3.32Å; F136-F168 HydrophobicContact CE1-CD1 4.31Å; F136-F168 HydrophobicContact CG-CB 4.47Å; F136-F168 AromaticContact CG-CD1 3.92Å; F136-F168 HydrophobicContact CG-CD1 3.92Å; V142-F168 WeakPolarHBondContact CB-O 2.92Å; N163-F168 WeakPolarHBondContact O-CD2 3.33Å; I164-F168 HydrophobicContact CD1-CB 3.88Å; I164-F168 HydrophobicContact CD1-CD2 4.35Å; I164-F168 HydrophobicContact CD1-CG 4.32Å; I164-F168 PolarHBondContact O-N 3.06Å
169G98.2Very high98.5Very high30 Ų3058.1 Ų58.131%0.30930%0.3SS..  trans173.6-169.7-17800000114.4V142 I164 G165V142-G169 CarbonylContact O-C 3.52Å; V142-G169 WeakPolarHBondContact O-CA 3.38Å; I164-G169 PolarHBondContact O-N 3.12Å; G165-G169 WeakPolarHBondContact CA-O 3.35Å
170R98.5Very high98.4Very high121 Ų12159.4 Ų59.446%0.45730%0.3SS..EExtended strand (participates in β ladder)trans-96.3127.1175.3-177177.5170.4-177.1-4109.6V142 F143 F144V142-R170 PolarHBondContact O-N 3.19Å; F143-R170 CarbonylContact C-O 3.5Å; F143-R170 WeakPolarHBondContact CA-O 3.15Å; F143-R170 HydrophobicContact CD1-CB 3.88Å; F143-R170 HydrophobicContact CE1-CB 3.94Å; F144-R170 PolarHBondContact N-O 2.81Å
171V98.9Very high98.1Very high45 Ų4560 Ų6027%0.27330%0.304SS..EExtended strand (participates in β ladder)trans-89.7133.6167.81790000108.8F144 L161 I164F144-V171 HydrophobicContact CB-CG2 4.45Å; F144-V171 WeakPolarHBondContact O-CA 3.49Å; L161-V171 HydrophobicContact CB-CG1 4.4Å; L161-V171 HydrophobicContact CD1-CG1 4.45Å; L161-V171 HydrophobicContact CD2-CG1 3.98Å; L161-V171 HydrophobicContact CD2-CG2 4.5Å; L161-V171 WeakPolarHBondContact O-CG2 3.46Å; I164-V171 HydrophobicContact CB-CG2 4.29Å; I164-V171 HydrophobicContact CG2-CG2 4Å
172L98.6Very high97.3Very high4 Ų464.7 Ų64.72%0.02133%0.334CS..EExtended strand (participates in β ladder)trans-155160177.569.6173.4000110.1F143 F144 L145 S146 E176 F177 L180F143-L172 HydrophobicContact CB-CD2 3.78Å; F143-L172 HydrophobicContact CD2-CD1 3.89Å; F143-L172 HydrophobicContact CD2-CD2 3.85Å; F143-L172 HydrophobicContact CE2-CD1 4.17Å; F143-L172 HydrophobicContact CG-CD2 3.89Å; F144-L172 PolarHBondContact O-N 3.25Å; F144-L172 VanDerWaalsContact O-N 3.17Å; L145-L172 CarbonylContact C-O 3.54Å; L145-L172 VanDerWaalsContact CA-O 3.24Å; L145-L172 WeakPolarHBondContact CA-O 3.4Å; L145-L172 HydrophobicContact CD2-CD2 4.15Å; L145-L172 HydrophobicContact CD2-CG 4.23Å; S146-L172 PolarHBondContact N-O 3.4Å; S146-L172 PolarHBondContact OG-O 3.4Å; L172-E176 HydrophobicContact CB-CB 4.12Å; L172-E176 HydrophobicContact CD1-CB 4.21Å; L172-F177 HydrophobicContact CD1-CB 3.85Å; L172-F177 HydrophobicContact CG-CB 4.29Å; L172-L180 HydrophobicContact CD1-CD1 3.83Å
173S98.8Very high97.2Very high22 Ų2261.6 Ų61.615%0.15432%0.317CS..  trans-73.4159.4172.763.70000112.1N147 R175 E176 F177N147-S173 VanDerWaalsContact OD1-CA 3.31Å; N147-S173 WeakPolarHBondContact OD1-CA 3.37Å; N147-S173 WeakPolarHBondContact OD1-CB 3.47Å; S173-R175 PolarHBondContact O-N 2.98Å; S173-E176 WeakPolarHBondContact CB-OE2 3.27Å; S173-E176 PolarHBondContact N-OE2 3.28Å; S173-E176 PolarHBondContact O-N 2.89Å; S173-E176 VanDerWaalsContact OG-CG 3.27Å; S173-E176 WeakPolarHBondContact OG-CG 3.3Å; S173-E176 PolarHBondContact OG-N 3.15Å; S173-E176 VanDerWaalsContact OG-N 3.15Å; S173-E176 PolarHBondContact OG-OE2 3.27Å; S173-F177 PolarHBondContact O-N 3.39Å
174C98.8Very high97.1Very high0 Ų060.7 Ų60.70%031%0.312CS..Hα-helixtrans-52.7-40.2169.8-67.10000111.5E29 T33 N147 G148 F177 R178E29-C174 HydrophobicContact CB-CB 4.01Å; T33-C174 WeakPolarHBondContact OG1-CB 3.49Å; N147-C174 PolarHBondContact OD1-N 3.38Å; N147-C174 PolarHBondContact OD1-SG 2.98Å; G148-C174 WeakPolarHBondContact CA-SG 3.33Å; G148-C174 PolarHBondContact N-SG 3.14Å; G148-C174 VanDerWaalsContact N-SG 3.44Å; C174-F177 PolarHBondContact O-N 3.27Å; C174-R178 VanDerWaalsContact CB-NH1 3.31Å; C174-R178 VanDerWaalsContact O-CG 3.3Å; C174-R178 WeakPolarHBondContact O-CG 3.5Å; C174-R178 PolarHBondContact O-N 3.45Å; C174-R178 PolarHBondContact O-NH1 2.97Å
175R98.6Very high97Very high168 Ų16864.1 Ų64.163%0.63433%0.329SS*.Hα-helixtrans-63.5-51.8177.2-175.2-177.9-179.7-164.72.9111.9S173 F177 R178 D179S173-R175 PolarHBondContact O-N 2.98Å; R175-F177 PolarHBondContact O-N 3.22Å; R175-R178 WeakPolarHBondContact O-CB 3.2Å; R175-R178 PolarHBondContact O-N 3.08Å; R175-R178 VanDerWaalsContact O-N 3.09Å; R175-D179 VanDerWaalsContact O-CG 3.28Å; R175-D179 PolarHBondContact O-N 3Å
176E98.6Very high96.9Very high93 Ų9365.4 Ų65.444%0.43532%0.322SS..Hα-helixtrans-57.8-39.7178.5-73.1165114.100111.4L172 S173 D179 L180L172-E176 HydrophobicContact CB-CB 4.12Å; L172-E176 HydrophobicContact CD1-CB 4.21Å; S173-E176 WeakPolarHBondContact CB-OE2 3.27Å; S173-E176 PolarHBondContact N-OE2 3.28Å; S173-E176 PolarHBondContact O-N 2.89Å; S173-E176 VanDerWaalsContact OG-CG 3.27Å; S173-E176 WeakPolarHBondContact OG-CG 3.3Å; S173-E176 PolarHBondContact OG-N 3.15Å; S173-E176 VanDerWaalsContact OG-N 3.15Å; S173-E176 PolarHBondContact OG-OE2 3.27Å; E176-D179 PolarHBondContact O-N 2.93Å; E176-L180 WeakPolarHBondContact O-CG 3.48Å; E176-L180 PolarHBondContact O-N 3.17Å; E176-L180 VanDerWaalsContact O-N 3.11Å
177F98.4Very high96.9Very high0 Ų055.9 Ų55.90%029%0.289CS..Hα-helixtrans-63.8-45.7174.9172.9-120.7000112.4Y8 T33 V118 F143 L145 L172 S173 C174 R175 D179 L180 L181Y8-F177 AromaticContact CD1-CE2 3.95Å; Y8-F177 HydrophobicContact CD1-CE2 3.95Å; Y8-F177 HydrophobicContact CD2-CE2 4.46Å; Y8-F177 HydrophobicContact CE1-CE2 4.16Å; Y8-F177 HydrophobicContact CG-CE2 4.1Å; T33-F177 HydrophobicContact CG2-CD1 3.57Å; T33-F177 HydrophobicContact CG2-CE1 3.75Å; V118-F177 HydrophobicContact CB-CE1 4.4Å; V118-F177 HydrophobicContact CB-CE2 4.46Å; V118-F177 HydrophobicContact CB-CZ 4.22Å; V118-F177 HydrophobicContact CG1-CD1 3.95Å; V118-F177 HydrophobicContact CG1-CD2 4.38Å; V118-F177 HydrophobicContact CG1-CE1 3.94Å; V118-F177 HydrophobicContact CG1-CE2 4.4Å; V118-F177 HydrophobicContact CG1-CG 4.17Å; V118-F177 HydrophobicContact CG1-CZ 4.19Å; V118-F177 HydrophobicContact CG2-CD2 3.99Å; V118-F177 HydrophobicContact CG2-CE1 4.19Å; V118-F177 HydrophobicContact CG2-CE2 3.45Å; V118-F177 VanDerWaalsContact CG2-CE2 3.45Å; V118-F177 HydrophobicContact CG2-CZ 3.57Å; F143-F177 HydrophobicContact CD2-CD2 4.29Å; L145-F177 HydrophobicContact CD2-CB 3.78Å; L145-F177 HydrophobicContact CD2-CD1 4.41Å; L145-F177 HydrophobicContact CD2-CG 4.24Å; L172-F177 HydrophobicContact CD1-CB 3.85Å; L172-F177 HydrophobicContact CG-CB 4.29Å; S173-F177 PolarHBondContact O-N 3.39Å; C174-F177 PolarHBondContact O-N 3.27Å; R175-F177 PolarHBondContact O-N 3.22Å; F177-D179 PolarHBondContact O-N 3.39Å; F177-L180 WeakPolarHBondContact O-CB 3.34Å; F177-L180 PolarHBondContact O-N 3.19Å; F177-L180 VanDerWaalsContact O-N 3.08Å; F177-L181 HydrophobicContact CE1-CD1 3.98Å; F177-L181 HydrophobicContact CE2-CD1 4.24Å; F177-L181 HydrophobicContact CE2-CD2 4Å; F177-L181 HydrophobicContact CE2-CG 4.12Å; F177-L181 HydrophobicContact CZ-CD1 3.71Å; F177-L181 HydrophobicContact CZ-CD2 4.13Å; F177-L181 HydrophobicContact CZ-CG 4.11Å; F177-L181 PolarHBondContact O-N 3.06Å
178R97.9Very high96.8Very high36 Ų3657.5 Ų57.514%0.13629%0.287CS..Hα-helixtrans-59.2-35.9176.3-72-171.9-56.6-95.68.7112.5E29 L32 T33 R36 C174 R175 L180 L181E29-R178 IonicContact OE2-CZ 3.77Å; E29-R178 IonicContact OE2-NH1 2.82Å; E29-R178 PolarHBondContact OE2-NH1 2.68Å; E29-R178 IonicContact OE2-NH2 3.93Å; E29-R178 PolarHBondContact OE2-NH2 3.39Å; L32-R178 WeakPolarHBondContact O-CD 3.47Å; T33-R178 HydrophobicContact CG2-CG 4.4Å; T33-R178 PolarHBondContact OG1-NH1 2.81Å; R36-R178 HydrophobicContact CB-CB 4.36Å; R36-R178 HydrophobicContact CB-CG 3.76Å; R36-R178 HydrophobicContact CG-CB 3.88Å; R36-R178 HydrophobicContact CG-CG 3.81Å; R36-R178 PolarHBondContact NE-O 3.41Å; C174-R178 VanDerWaalsContact CB-NH1 3.31Å; C174-R178 VanDerWaalsContact O-CG 3.3Å; C174-R178 WeakPolarHBondContact O-CG 3.5Å; C174-R178 PolarHBondContact O-N 3.45Å; C174-R178 PolarHBondContact O-NH1 2.97Å; R175-R178 WeakPolarHBondContact O-CB 3.2Å; R175-R178 PolarHBondContact O-N 3.08Å; R175-R178 VanDerWaalsContact O-N 3.09Å; R178-L180 VanDerWaalsContact C-N 3.35Å; R178-L181 PolarHBondContact O-N 3.07Å
179D97.1Very high96.7Very high80 Ų8058.3 Ų58.343%0.42829%0.293SS..Hα-helixtrans-69.4-31.7177.4-66-19.6000111.6R175 E176 F177 L181 T182R175-D179 VanDerWaalsContact O-CG 3.28Å; R175-D179 PolarHBondContact O-N 3Å; E176-D179 PolarHBondContact O-N 2.93Å; F177-D179 PolarHBondContact O-N 3.39Å; D179-L181 PolarHBondContact O-N 2.76Å; D179-T182 WeakPolarHBondContact O-CB 3.34Å; D179-T182 VanDerWaalsContact O-CG2 3.25Å; D179-T182 WeakPolarHBondContact O-CG2 3.45Å; D179-T182 PolarHBondContact O-N 3.28Å; D179-T182 PolarHBondContact O-OG1 2.75Å
180L95.8Very high96.5Very high72 Ų7260.5 Ų60.538%0.37729%0.291SS..Hα-helixtrans-69.4-15.6172.1-66.8174.5000114F143 L172 E176 F177 R178 T182F143-L180 HydrophobicContact CD2-CD1 4.45Å; F143-L180 HydrophobicContact CE2-CD1 3.6Å; F143-L180 HydrophobicContact CZ-CD1 4.39Å; L172-L180 HydrophobicContact CD1-CD1 3.83Å; E176-L180 WeakPolarHBondContact O-CG 3.48Å; E176-L180 PolarHBondContact O-N 3.17Å; E176-L180 VanDerWaalsContact O-N 3.11Å; F177-L180 WeakPolarHBondContact O-CB 3.34Å; F177-L180 PolarHBondContact O-N 3.19Å; F177-L180 VanDerWaalsContact O-N 3.08Å; R178-L180 VanDerWaalsContact C-N 3.35Å; L180-T182 VanDerWaalsContact C-N 3.31Å
181L93.6Very high96.4Very high15 Ų1555.4 Ų55.48%0.07928%0.278CS..THydrogen-bonded Turntrans-91.39.5175.1-57.7-179.6000112.9Y8 R36 R40 V42 F177 R178 D179Y8-L181 HydrophobicContact CD2-CD2 3.5Å; Y8-L181 HydrophobicContact CE2-CD2 3.7Å; Y8-L181 HydrophobicContact CG-CD2 4.33Å; R36-L181 HydrophobicContact CG-CB 4.37Å; R36-L181 HydrophobicContact CG-CD1 4.01Å; R40-L181 HydrophobicContact CB-CB 4.37Å; R40-L181 WeakPolarHBondContact CD-O 3.18Å; R40-L181 HydrophobicContact CG-CB 4.01Å; R40-L181 WeakPolarHBondContact CG-O 3.46Å; R40-L181 VanDerWaalsContact CZ-O 3.26Å; R40-L181 PolarHBondContact NE-O 3.19Å; R40-L181 VanDerWaalsContact NE-O 3.09Å; V42-L181 HydrophobicContact CG2-CD1 4.08Å; V42-L181 HydrophobicContact CG2-CD2 3.86Å; F177-L181 HydrophobicContact CE1-CD1 3.98Å; F177-L181 HydrophobicContact CE2-CD1 4.24Å; F177-L181 HydrophobicContact CE2-CD2 4Å; F177-L181 HydrophobicContact CE2-CG 4.12Å; F177-L181 HydrophobicContact CZ-CD1 3.71Å; F177-L181 HydrophobicContact CZ-CD2 4.13Å; F177-L181 HydrophobicContact CZ-CG 4.11Å; F177-L181 PolarHBondContact O-N 3.06Å; R178-L181 PolarHBondContact O-N 3.07Å; D179-L181 PolarHBondContact O-N 2.76Å
182T81.5Confident96.1Very high130 Ų13056.4 Ų56.480%0.79828%0.278SS*.  trans-660-179.748.30000113.7R36 R40 D179 L180R36-T182 VanDerWaalsContact NH2-CG2 3.26Å; R40-T182 PolarHBondContact NH1-OXT 3.08Å; R40-T182 VanDerWaalsContact NH1-OXT 3.11Å; R40-T182 PolarHBondContact NH2-OXT 2.77Å; D179-T182 WeakPolarHBondContact O-CB 3.34Å; D179-T182 VanDerWaalsContact O-CG2 3.25Å; D179-T182 WeakPolarHBondContact O-CG2 3.45Å; D179-T182 PolarHBondContact O-N 3.28Å; D179-T182 PolarHBondContact O-OG1 2.75Å; L180-T182 VanDerWaalsContact C-N 3.31Å

Retrieved 182 of 182 residues in 58.3 ms (Link to these results)

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