A0A077ZKG8_TRITR Loading...

3,4-dihydroxy-2-butanone 4-phosphate synthase

Catalyzes the conversion of D-ribulose 5-phosphate to formate and 3,4-dihydroxy-2-butanone 4-phosphate.

AlphaFold DB , UniProt , Accession A0A077ZKG8, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 188 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
1M97.8Very high94.7Very high11 Ų1151.9 Ų51.95%0.05426%0.257CS..  0129.40-174.35973.500106.9G12 D13 M14 L146 C159 F162 A163 A169 L170 V171M1-G12 VanDerWaalsContact SD-C 3.59Å; M1-D13 CarbonylContact C-O 3.41Å; M1-D13 VanDerWaalsContact CA-O 3.25Å; M1-D13 WeakPolarHBondContact CA-O 3.47Å; M1-M14 HydrophobicContact CE-CG 3.76Å; M1-L146 HydrophobicContact CE-CB 4.27Å; M1-L146 HydrophobicContact CE-CD2 3.82Å; M1-L146 HydrophobicContact CE-CG 4.45Å; M1-C159 HydrophobicContact CG-CB 4.21Å; M1-C159 HydrophobicContact SD-CB 4.48Å; M1-F162 HydrophobicContact CE-CD1 3.66Å; M1-F162 HydrophobicContact CE-CE1 4.22Å; M1-F162 HydrophobicContact CE-CG 4.48Å; M1-A163 HydrophobicContact CB-CB 4.1Å; M1-A169 PolarHBondContact N-O 3.5Å; M1-L170 HydrophobicContact CB-CB 4.21Å; M1-L170 HydrophobicContact CB-CD1 4.25Å; M1-L170 HydrophobicContact CB-CG 4.17Å; M1-L170 HydrophobicContact CG-CD1 3.82Å; M1-L170 HydrophobicContact CG-CG 4.1Å; M1-L170 WeakPolarHBondContact O-CA 3.44Å; M1-V171 PolarHBondContact O-N 2.9Å
2V98.7Very high95Very high2 Ų247.6 Ų47.61%0.01224%0.236CC..EExtended strand (participates in β ladder)trans-125.6130.2176.6178.60000108.1G12 D13 I15 H124 A127 L131 V171 I173V2-G12 CarbonylContact O-C 3.6Å; V2-G12 VanDerWaalsContact O-CA 3.32Å; V2-G12 WeakPolarHBondContact O-CA 3.33Å; V2-D13 PolarHBondContact N-O 3.12Å; V2-D13 PolarHBondContact O-N 3.07Å; V2-I15 HydrophobicContact CB-CD1 3.8Å; V2-I15 HydrophobicContact CG2-CD1 3.54Å; V2-H124 PolarHBondContact O-NE2 2.88Å; V2-A127 HydrophobicContact CG1-CB 4.15Å; V2-L131 HydrophobicContact CG2-CD1 3.59Å; V2-V171 VanDerWaalsContact CA-O 3.31Å; V2-V171 WeakPolarHBondContact CA-O 3.44Å; V2-V171 HydrophobicContact CG2-CG2 3.9Å; V2-I173 HydrophobicContact CG1-CG1 3.79Å
3L98.5Very high95.3Very high21 Ų2144.1 Ų44.111%0.1122%0.218CC..EExtended strand (participates in β ladder)trans-99.8135.5172.4-56.4-179.8000109.5E11 A156 C159 L170 V171 T172 I173L3-E11 WeakPolarHBondContact CA-O 3.4Å; L3-A156 HydrophobicContact CD1-CB 3.95Å; L3-C159 HydrophobicContact CD2-CB 3.72Å; L3-L170 HydrophobicContact CD1-CD1 4.4Å; L3-L170 HydrophobicContact CD1-CD2 3.97Å; L3-L170 HydrophobicContact CG-CD1 4.49Å; L3-L170 HydrophobicContact CG-CD2 4.27Å; L3-L170 HydrophobicContact CG-CG 4.49Å; L3-V171 PolarHBondContact N-O 2.88Å; L3-T172 HydrophobicContact CB-CG2 4.37Å; L3-T172 CarbonylContact O-C 3.51Å; L3-T172 VanDerWaalsContact O-CA 3.3Å; L3-T172 WeakPolarHBondContact O-CA 3.3Å; L3-I173 PolarHBondContact O-N 3.18Å
4D95.3Very high95.6Very high8 Ų840.9 Ų40.94%0.04320%0.203CC..  trans-88.7179.2164.484.5-40.4000112.2R8 E9 N10 E11 H124 I173D4-R8 WeakPolarHBondContact OD2-CB 3.43Å; D4-R8 WeakPolarHBondContact OD2-CD 3.39Å; D4-R8 WeakPolarHBondContact OD2-CG 3.44Å; D4-R8 IonicContact OD2-CZ 4Å; D4-R8 IonicContact OD2-NE 3.98Å; D4-R8 IonicContact OD2-NH1 3.34Å; D4-R8 PolarHBondContact OD2-NH1 3.37Å; D4-E9 WeakPolarHBondContact OD1-CB 3.27Å; D4-E9 WeakPolarHBondContact OD2-CA 3.19Å; D4-E9 VanDerWaalsContact OD2-CB 3.22Å; D4-E9 WeakPolarHBondContact OD2-CB 3.23Å; D4-E9 PolarHBondContact OD2-N 3.41Å; D4-N10 WeakPolarHBondContact OD1-CA 3.47Å; D4-N10 PolarHBondContact OD1-N 3.05Å; D4-E11 PolarHBondContact N-O 3.27Å; D4-E11 PolarHBondContact OD1-N 3.46Å; D4-H124 PolarHBondContact N-NE2 3.16Å; D4-H124 IonicContact OD1-CE1 3.69Å; D4-I173 HydrophobicContact CB-CD1 3.59Å; D4-I173 HydrophobicContact CB-CG1 4.27Å
5D92.3Very high95.8Very high58 Ų5839.5 Ų39.531%0.3120%0.196SC..  trans-65143.2-174.1-58-36.8000111.7D7 R8 N10D5-D7 WeakPolarHBondContact CB-OD1 3.4Å; D5-D7 PolarHBondContact O-N 3.23Å; D5-D7 VanDerWaalsContact O-N 3.12Å; D5-R8 HydrophobicContact CB-CB 4.21Å; D5-R8 PolarHBondContact O-N 3.38Å; D5-N10 PolarHBondContact O-N 3.19Å
6E89.2Confident96Very high158 Ų15837.8 Ų37.874%0.73819%0.187SC*.THydrogen-bonded Turntrans-61.7-22.1-178.6-66-174.6-176.600113.6
7D91.1Very high96.1Very high150 Ų15037.1 Ų37.180%0.80219%0.186SC*.THydrogen-bonded Turntrans-97.86.3177.370.2-18.5000113.7D5D5-D7 WeakPolarHBondContact CB-OD1 3.4Å; D5-D7 PolarHBondContact O-N 3.23Å; D5-D7 VanDerWaalsContact O-N 3.12Å
8R92.9Very high96.3Very high42 Ų4235.1 Ų35.116%0.15818%0.176CC..THydrogen-bonded Turntrans-107.6-110.6173.8-168.8-176.9167.3-85.3-19.1111D4 D5 Y62 G122D4-R8 WeakPolarHBondContact OD2-CB 3.43Å; D4-R8 WeakPolarHBondContact OD2-CD 3.39Å; D4-R8 WeakPolarHBondContact OD2-CG 3.44Å; D4-R8 IonicContact OD2-CZ 4Å; D4-R8 IonicContact OD2-NE 3.98Å; D4-R8 IonicContact OD2-NH1 3.34Å; D4-R8 PolarHBondContact OD2-NH1 3.37Å; D5-R8 HydrophobicContact CB-CB 4.21Å; D5-R8 PolarHBondContact O-N 3.38Å; R8-Y62 HydrophobicContact CG-CD1 4.16Å; R8-Y62 HydrophobicContact CG-CE1 3.92Å; R8-Y62 PolarHBondContact O-OH 3.11Å; R8-G122 WeakPolarHBondContact CD-O 3.37Å
9E92.9Very high96.3Very high34 Ų3436.8 Ų36.816%0.15918%0.183CC..THydrogen-bonded Turntrans-82.3-32.1175.7-65.2167.2164.500110.5D4 E11 Y62 H124 R155D4-E9 WeakPolarHBondContact OD1-CB 3.27Å; D4-E9 WeakPolarHBondContact OD2-CA 3.19Å; D4-E9 VanDerWaalsContact OD2-CB 3.22Å; D4-E9 WeakPolarHBondContact OD2-CB 3.23Å; D4-E9 PolarHBondContact OD2-N 3.41Å; E9-E11 HydrophobicContact CB-CB 4.18Å; E9-E11 HydrophobicContact CB-CG 4.23Å; E9-E11 PolarHBondContact O-N 2.85Å; E9-Y62 HydrophobicContact CB-CE2 4.48Å; E9-Y62 HydrophobicContact CG-CD2 3.63Å; E9-Y62 HydrophobicContact CG-CE2 3.3Å; E9-Y62 HydrophobicContact CG-CG 4.37Å; E9-Y62 WeakPolarHBondContact OE1-CD2 3.32Å; E9-H124 IonicContact OE2-CE1 3.83Å; E9-H124 IonicContact OE2-ND1 3.51Å; E9-H124 PolarHBondContact OE2-ND1 3.17Å; E9-R155 PolarHBondContact O-NH1 3.27Å
10N96.1Very high96.4Very high50 Ų5038.6 Ų38.627%0.26720%0.196SC..  trans58.335-173.3-170.87.3000111.8D4 D5 R155D4-N10 WeakPolarHBondContact OD1-CA 3.47Å; D4-N10 PolarHBondContact OD1-N 3.05Å; D5-N10 PolarHBondContact O-N 3.19Å; N10-R155 WeakPolarHBondContact O-CD 3.35Å; N10-R155 PolarHBondContact O-NH1 2.92Å
11E97.2Very high96.5Very high37 Ų3736.8 Ų36.817%0.17319%0.187CC..  trans-115164-172.1-74.4173.5-168.500111.1L3 D4 E9 M153L3-E11 WeakPolarHBondContact CA-O 3.4Å; D4-E11 PolarHBondContact N-O 3.27Å; D4-E11 PolarHBondContact OD1-N 3.46Å; E9-E11 HydrophobicContact CB-CB 4.18Å; E9-E11 HydrophobicContact CB-CG 4.23Å; E9-E11 PolarHBondContact O-N 2.85Å; E11-M153 HydrophobicContact CG-CB 3.98Å; E11-M153 HydrophobicContact CG-CE 4.3Å; E11-M153 HydrophobicContact CG-CG 4.27Å; E11-M153 WeakPolarHBondContact OE1-CG 3.47Å
12G98.4Very high96.6Very high0 Ų039 Ų390%020%0.201CC..EExtended strand (participates in β ladder)trans-120.5124.9174.700000112.8M1 V2 L146M1-G12 VanDerWaalsContact SD-C 3.59Å; V2-G12 CarbonylContact O-C 3.6Å; V2-G12 VanDerWaalsContact O-CA 3.32Å; V2-G12 WeakPolarHBondContact O-CA 3.33Å; G12-L146 VanDerWaalsContact O-CB 3.28Å; G12-L146 WeakPolarHBondContact O-CB 3.24Å; G12-L146 PolarHBondContact O-N 3.19Å
13D98.8Very high96.6Very high2 Ų241.8 Ų41.81%0.01122%0.218CC..EExtended strand (participates in β ladder)trans-103.4132.6-179.4-78.920.3000112.8M1 V2 I15 H124 L143 E145M1-D13 CarbonylContact C-O 3.41Å; M1-D13 VanDerWaalsContact CA-O 3.25Å; M1-D13 WeakPolarHBondContact CA-O 3.47Å; V2-D13 PolarHBondContact N-O 3.12Å; V2-D13 PolarHBondContact O-N 3.07Å; D13-I15 HydrophobicContact CB-CD1 4.33Å; D13-I15 HydrophobicContact CB-CG1 4.24Å; D13-I15 PolarHBondContact O-N 3.24Å; D13-H124 HydrophobicContact CB-CB 4.43Å; D13-H124 IonicContact OD1-CD2 2.71Å; D13-H124 IonicContact OD1-CE1 3.76Å; D13-H124 IonicContact OD1-CG 3.95Å; D13-H124 IonicContact OD1-ND1 3.66Å; D13-H124 IonicContact OD1-NE2 3.13Å; D13-H124 VanDerWaalsContact OD2-CB 3.26Å; D13-H124 WeakPolarHBondContact OD2-CB 3.37Å; D13-H124 IonicContact OD2-CD2 3.92Å; D13-H124 IonicContact OD2-CG 3.94Å; D13-H124 IonicContact OD2-ND1 3.9Å; D13-L143 WeakPolarHBondContact OD2-CD1 3.47Å; D13-E145 WeakPolarHBondContact OD1-CA 3.49Å; D13-E145 WeakPolarHBondContact OD1-CG 3.44Å
14M98.7Very high96.6Very high0 Ų047.4 Ų47.40%024%0.244CC..EExtended strand (participates in β ladder)trans-75.5110.9164.7-68175.8-78.800109.3M1 F16 T29 H32 L143 C144 L146 F162M1-M14 HydrophobicContact CE-CG 3.76Å; M14-F16 HydrophobicContact CB-CE2 3.96Å; M14-T29 HydrophobicContact CE-CG2 4.36Å; M14-H32 HydrophobicContact CE-CB 4.22Å; M14-H32 HydrophobicContact SD-CB 4.48Å; M14-L143 WeakPolarHBondContact O-CA 3.22Å; M14-C144 PolarHBondContact N-O 3.35Å; M14-C144 PolarHBondContact O-N 3.21Å; M14-L146 HydrophobicContact CE-CD1 4.05Å; M14-L146 HydrophobicContact SD-CD1 4.3Å; M14-F162 HydrophobicContact CG-CE1 4.03Å; M14-F162 HydrophobicContact SD-CE1 3.67Å; M14-F162 HydrophobicContact SD-CZ 3.75Å
15I98.7Very high96.7Very high19 Ų1950 Ų5010%0.09726%0.256CS..EExtended strand (participates in β ladder)trans-110.9133.8-179.7-71.6165.4000111.2V2 D13 T128 M132 V142 L143V2-I15 HydrophobicContact CB-CD1 3.8Å; V2-I15 HydrophobicContact CG2-CD1 3.54Å; D13-I15 HydrophobicContact CB-CD1 4.33Å; D13-I15 HydrophobicContact CB-CG1 4.24Å; D13-I15 PolarHBondContact O-N 3.24Å; I15-T128 WeakPolarHBondContact CD1-OG1 3.28Å; I15-T128 WeakPolarHBondContact CG1-OG1 3.42Å; I15-T128 HydrophobicContact CG2-CG2 4.01Å; I15-M132 HydrophobicContact CG2-CE 3.57Å; I15-V142 WeakPolarHBondContact CA-O 3.33Å; I15-L143 HydrophobicContact CG1-CB 3.83Å
16F98.8Very high97Very high13 Ų1347.3 Ų47.36%0.05724%0.241CC..EExtended strand (participates in β ladder)trans-133.4148177.8-62.1-88.6000112.2M14 A18 M21 Q25 T29 G141 V142 M168M14-F16 HydrophobicContact CB-CE2 3.96Å; F16-A18 PolarHBondContact O-N 3.47Å; F16-M21 HydrophobicContact CB-CB 4.06Å; F16-M21 HydrophobicContact CB-CE 4.32Å; F16-M21 HydrophobicContact CB-CG 3.79Å; F16-M21 HydrophobicContact CB-SD 4.06Å; F16-M21 HydrophobicContact CD2-CE 3.71Å; F16-M21 HydrophobicContact CE2-CE 4.23Å; F16-M21 HydrophobicContact CG-CE 4.13Å; F16-M21 HydrophobicContact CG-CG 4.15Å; F16-M21 HydrophobicContact CG-SD 4.48Å; F16-Q25 HydrophobicContact CD1-CB 4.18Å; F16-Q25 HydrophobicContact CD1-CG 4.14Å; F16-Q25 HydrophobicContact CE1-CB 3.89Å; F16-Q25 HydrophobicContact CE1-CG 3.71Å; F16-Q25 HydrophobicContact CZ-CB 4.15Å; F16-Q25 HydrophobicContact CZ-CG 4.32Å; F16-T29 VanDerWaalsContact CE2-OG1 3.31Å; F16-T29 WeakPolarHBondContact CE2-OG1 3.43Å; F16-G141 WeakPolarHBondContact O-CA 3.41Å; F16-V142 PolarHBondContact N-O 3.04Å; F16-V142 PolarHBondContact O-N 2.94Å; F16-M168 HydrophobicContact CD1-CE 4.47Å; F16-M168 HydrophobicContact CE1-CE 3.51Å; F16-M168 HydrophobicContact CE2-CE 3.92Å; F16-M168 HydrophobicContact CZ-CE 3.19Å
17P98.6Very high97.5Very high25 Ų2542 Ų4216%0.16223%0.225CC..EExtended strand (participates in β ladder)trans-64.7130.8173.9-18.229.9000114E19 T20 M21 M132 F137P17-E19 PolarHBondContact O-N 3.35Å; P17-T20 WeakPolarHBondContact CB-OG1 3.5Å; P17-T20 PolarHBondContact O-N 3.01Å; P17-M21 WeakPolarHBondContact O-CB 3.41Å; P17-M21 PolarHBondContact O-N 3.31Å; P17-M132 WeakPolarHBondContact CA-SD 3.47Å; P17-M132 HydrophobicContact CB-SD 3.56Å; P17-M132 VanDerWaalsContact CB-SD 3.56Å; P17-M132 HydrophobicContact CG-CE 4.36Å; P17-M132 HydrophobicContact CG-SD 3.78Å; P17-F137 HydrophobicContact CB-CD1 4.46Å; P17-F137 HydrophobicContact CB-CD2 3.73Å; P17-F137 HydrophobicContact CB-CE2 3.93Å; P17-F137 HydrophobicContact CB-CG 4.02Å; P17-F137 HydrophobicContact CB-CZ 4.37Å; P17-F137 HydrophobicContact CG-CD2 3.72Å; P17-F137 HydrophobicContact CG-CE2 3.49Å; P17-F137 VanDerWaalsContact CG-CE2 3.49Å; P17-F137 HydrophobicContact CG-CG 4.47Å; P17-F137 HydrophobicContact CG-CZ 4.08Å
18A98.8Very high97.8Very high1 Ų136.8 Ų36.81%0.00820%0.196CC..THydrogen-bonded Turntrans-35.8-45.3172.700000114.9F16 L39 V89 R90 I93 A140 V142F16-A18 PolarHBondContact O-N 3.47Å; A18-L39 HydrophobicContact CB-CD1 3.91Å; A18-V89 HydrophobicContact CB-CG1 3.41Å; A18-V89 VanDerWaalsContact CB-CG1 3.41Å; A18-R90 PolarHBondContact O-NE 3.24Å; A18-R90 PolarHBondContact O-NH1 3.5Å; A18-I93 VanDerWaalsContact C-CD1 3.42Å; A18-I93 VanDerWaalsContact O-CD1 3.31Å; A18-I93 WeakPolarHBondContact O-CD1 3.3Å; A18-A140 VanDerWaalsContact CA-O 3.23Å; A18-A140 WeakPolarHBondContact CA-O 3.49Å; A18-A140 PolarHBondContact N-O 2.9Å; A18-V142 HydrophobicContact CB-CG2 3.76Å
19E97.6Very high98.1Very high69 Ų6934.8 Ų34.832%0.32219%0.189SC..THydrogen-bonded Turntrans-96.2-23.6-166.361.4-177.283.800114.1P17 R90 I93 F137 K138P17-E19 PolarHBondContact O-N 3.35Å; E19-R90 PolarHBondContact O-NE 3.24Å; E19-R90 PolarHBondContact O-NH2 3.4Å; E19-I93 HydrophobicContact CB-CD1 3.93Å; E19-F137 HydrophobicContact CG-CB 4.48Å; E19-F137 HydrophobicContact CG-CD1 3.84Å; E19-F137 HydrophobicContact CG-CE1 4.47Å; E19-F137 HydrophobicContact CG-CG 4.41Å; E19-F137 WeakPolarHBondContact OE1-CA 3.17Å; E19-F137 WeakPolarHBondContact OE1-CB 3.34Å; E19-F137 WeakPolarHBondContact OE2-CD1 3.49Å; E19-K138 WeakPolarHBondContact OE1-CG 3.43Å; E19-K138 PolarHBondContact OE1-N 2.93Å
20T98.3Very high98.4Very high72 Ų7235.8 Ų35.844%0.44220%0.195SC..THydrogen-bonded Turntrans-115.8-6.4-175.259.80000114.3P17 T22 R90 F137P17-T20 WeakPolarHBondContact CB-OG1 3.5Å; P17-T20 PolarHBondContact O-N 3.01Å; T20-T22 PolarHBondContact O-N 2.95Å; T20-R90 VanDerWaalsContact C-NH2 3.3Å; T20-F137 HydrophobicContact CG2-CE1 4.09Å
21M98.5Very high98.5Very high1 Ų142.7 Ų42.71%0.00522%0.217CC..  trans-55.3126.8177-169.5-175.1-168.200112.1F16 P17 Q25 M26 T29 I86 R90 V142F16-M21 HydrophobicContact CB-CB 4.06Å; F16-M21 HydrophobicContact CB-CE 4.32Å; F16-M21 HydrophobicContact CB-CG 3.79Å; F16-M21 HydrophobicContact CB-SD 4.06Å; F16-M21 HydrophobicContact CD2-CE 3.71Å; F16-M21 HydrophobicContact CE2-CE 4.23Å; F16-M21 HydrophobicContact CG-CE 4.13Å; F16-M21 HydrophobicContact CG-CG 4.15Å; F16-M21 HydrophobicContact CG-SD 4.48Å; P17-M21 WeakPolarHBondContact O-CB 3.41Å; P17-M21 PolarHBondContact O-N 3.31Å; M21-Q25 VanDerWaalsContact CA-OE1 3.28Å; M21-Q25 HydrophobicContact CE-CB 4.38Å; M21-Q25 HydrophobicContact CG-CB 4.04Å; M21-M26 HydrophobicContact CE-CB 4.04Å; M21-M26 HydrophobicContact CE-CE 3.97Å; M21-M26 HydrophobicContact CE-SD 4.19Å; M21-M26 HydrophobicContact SD-CE 3.79Å; M21-T29 WeakPolarHBondContact CE-OG1 3.46Å; M21-I86 HydrophobicContact CB-CD1 3.99Å; M21-I86 HydrophobicContact CG-CD1 3.8Å; M21-I86 WeakPolarHBondContact O-CD1 3.34Å; M21-I86 HydrophobicContact SD-CD1 3.81Å; M21-R90 VanDerWaalsContact N-NH2 3.14Å; M21-R90 PolarHBondContact O-NH2 3.39Å; M21-V142 HydrophobicContact CE-CB 4.39Å; M21-V142 HydrophobicContact CE-CG1 3.86Å; M21-V142 HydrophobicContact SD-CB 3.66Å; M21-V142 HydrophobicContact SD-CG1 3.69Å; M21-V142 HydrophobicContact SD-CG2 3.86Å
22T98.6Very high98.5Very high56 Ų5643.5 Ų43.534%0.34422%0.221SC..  trans-89.9167.9-178.883.20000112.6T20 E24 Q25 M26T20-T22 PolarHBondContact O-N 2.95Å; T22-E24 VanDerWaalsContact C-N 3.29Å; T22-E24 VanDerWaalsContact CB-OE2 3.22Å; T22-E24 WeakPolarHBondContact CB-OE2 3.29Å; T22-E24 PolarHBondContact O-N 3.4Å; T22-E24 PolarHBondContact OG1-N 3.02Å; T22-E24 PolarHBondContact OG1-OE2 2.66Å; T22-Q25 PolarHBondContact O-N 3.44Å; T22-Q25 PolarHBondContact OG1-N 3.21Å; T22-M26 PolarHBondContact O-N 2.86Å
23V98.7Very high98.5Very high61 Ų6144 Ų4437%0.3723%0.226SC..Hα-helixtrans-64.5-36.6174.9177.40000110.9M26 A27 A82 A83 I86V23-M26 PolarHBondContact O-N 2.78Å; V23-A27 WeakPolarHBondContact O-CB 3.47Å; V23-A27 PolarHBondContact O-N 2.76Å; V23-A82 HydrophobicContact CG1-CB 3.99Å; V23-A83 HydrophobicContact CG1-CB 4.4Å; V23-A83 HydrophobicContact CG2-CB 4.44Å; V23-I86 HydrophobicContact CG2-CG1 4.46Å
24E98.6Very high98.4Very high140 Ų14046.3 Ų46.365%0.65424%0.243SC*.Hα-helixtrans-65.8-40.2176.4-58.371.7-155.800111.2T22 A27 L28T22-E24 VanDerWaalsContact C-N 3.29Å; T22-E24 VanDerWaalsContact CB-OE2 3.22Å; T22-E24 WeakPolarHBondContact CB-OE2 3.29Å; T22-E24 PolarHBondContact O-N 3.4Å; T22-E24 PolarHBondContact OG1-N 3.02Å; T22-E24 PolarHBondContact OG1-OE2 2.66Å; E24-A27 PolarHBondContact O-N 2.7Å; E24-L28 WeakPolarHBondContact O-CB 3.33Å; E24-L28 PolarHBondContact O-N 2.78Å
25Q98.6Very high98.2Very high63 Ų6347.4 Ų47.429%0.29425%0.254SS..Hα-helixtrans-64.9-42.2173.7-71.4172.9-28.400111.2F16 M21 T22 A27 L28 T29F16-Q25 HydrophobicContact CD1-CB 4.18Å; F16-Q25 HydrophobicContact CD1-CG 4.14Å; F16-Q25 HydrophobicContact CE1-CB 3.89Å; F16-Q25 HydrophobicContact CE1-CG 3.71Å; F16-Q25 HydrophobicContact CZ-CB 4.15Å; F16-Q25 HydrophobicContact CZ-CG 4.32Å; M21-Q25 VanDerWaalsContact CA-OE1 3.28Å; M21-Q25 HydrophobicContact CE-CB 4.38Å; M21-Q25 HydrophobicContact CG-CB 4.04Å; T22-Q25 PolarHBondContact O-N 3.44Å; T22-Q25 PolarHBondContact OG1-N 3.21Å; Q25-A27 VanDerWaalsContact C-N 3.34Å; Q25-A27 PolarHBondContact O-N 3.13Å; Q25-L28 WeakPolarHBondContact O-CB 3.35Å; Q25-L28 PolarHBondContact O-N 2.96Å; Q25-T29 PolarHBondContact O-N 2.84Å; Q25-T29 PolarHBondContact O-OG1 3.42Å
26M98.8Very high98.2Very high0 Ų050.3 Ų50.30%027%0.269CS..Hα-helixtrans-62.4-41.6174.5-179.764.672.100111.9M21 T22 V23 L28 T29 I30 V37 A82 R85 I86 V142M21-M26 HydrophobicContact CE-CB 4.04Å; M21-M26 HydrophobicContact CE-CE 3.97Å; M21-M26 HydrophobicContact CE-SD 4.19Å; M21-M26 HydrophobicContact SD-CE 3.79Å; T22-M26 PolarHBondContact O-N 2.86Å; V23-M26 PolarHBondContact O-N 2.78Å; M26-L28 VanDerWaalsContact C-N 3.34Å; M26-L28 PolarHBondContact O-N 2.69Å; M26-T29 PolarHBondContact O-N 3.29Å; M26-I30 HydrophobicContact CG-CD1 3.93Å; M26-I30 VanDerWaalsContact O-CG1 3.27Å; M26-I30 WeakPolarHBondContact O-CG1 3.42Å; M26-I30 PolarHBondContact O-N 3.45Å; M26-I30 HydrophobicContact SD-CD1 4.22Å; M26-I30 HydrophobicContact SD-CG1 4.39Å; M26-V37 HydrophobicContact CE-CG1 4.07Å; M26-V37 HydrophobicContact SD-CB 4.43Å; M26-V37 HydrophobicContact SD-CG1 3.84Å; M26-V37 HydrophobicContact SD-CG2 4.19Å; M26-A82 HydrophobicContact CB-CB 4.1Å; M26-A82 HydrophobicContact CG-CB 3.8Å; M26-A82 WeakPolarHBondContact CG-O 3.42Å; M26-R85 HydrophobicContact CE-CB 3.84Å; M26-R85 HydrophobicContact CG-CB 4.26Å; M26-R85 HydrophobicContact SD-CB 3.99Å; M26-I86 HydrophobicContact CB-CD1 3.98Å; M26-I86 HydrophobicContact CB-CG1 3.8Å; M26-I86 HydrophobicContact CE-CD1 3.72Å; M26-I86 HydrophobicContact CE-CG1 4.07Å; M26-I86 HydrophobicContact CG-CG1 4.18Å; M26-V142 HydrophobicContact CE-CG1 4.45Å
27A98.6Very high98.2Very high48 Ų4849.7 Ų49.740%0.39727%0.266SS..Hα-helixtrans-63.6-39175.400000112V23 E24 Q25 I30 R31 A82V23-A27 WeakPolarHBondContact O-CB 3.47Å; V23-A27 PolarHBondContact O-N 2.76Å; E24-A27 PolarHBondContact O-N 2.7Å; Q25-A27 VanDerWaalsContact C-N 3.34Å; Q25-A27 PolarHBondContact O-N 3.13Å; A27-I30 PolarHBondContact O-N 3.04Å; A27-R31 VanDerWaalsContact O-CB 3.27Å; A27-R31 WeakPolarHBondContact O-CB 3.5Å; A27-R31 PolarHBondContact O-N 2.93Å; A27-A82 HydrophobicContact CB-CB 4.11Å
28L98.4Very high98.2Very high39 Ų3948.5 Ų48.520%0.20426%0.258CS..Hα-helixtrans-61.1-48.8172.6-175.881.4000111E24 Q25 M26 I30 R31 H32 F162E24-L28 WeakPolarHBondContact O-CB 3.33Å; E24-L28 PolarHBondContact O-N 2.78Å; Q25-L28 WeakPolarHBondContact O-CB 3.35Å; Q25-L28 PolarHBondContact O-N 2.96Å; M26-L28 VanDerWaalsContact C-N 3.34Å; M26-L28 PolarHBondContact O-N 2.69Å; L28-I30 VanDerWaalsContact C-N 3.33Å; L28-I30 PolarHBondContact O-N 3.42Å; L28-R31 PolarHBondContact O-N 3.38Å; L28-R31 VanDerWaalsContact O-N 3.13Å; L28-H32 VanDerWaalsContact CD1-CD2 3.46Å; L28-H32 WeakPolarHBondContact CD1-CD2 3.39Å; L28-H32 PolarHBondContact O-CD2 3.24Å; L28-H32 PolarHBondContact O-N 2.9Å; L28-F162 HydrophobicContact CD2-CZ 4.45Å; L28-F162 HydrophobicContact CG-CZ 4.49Å
29T98.5Very high98.2Very high0 Ų048.5 Ų48.50%026%0.258CS..Hα-helixtrans-59.1-42.5178.2-57.90000112M14 F16 M21 Q25 M26 G33 V37 C144M14-T29 HydrophobicContact CE-CG2 4.36Å; F16-T29 VanDerWaalsContact CE2-OG1 3.31Å; F16-T29 WeakPolarHBondContact CE2-OG1 3.43Å; M21-T29 WeakPolarHBondContact CE-OG1 3.46Å; Q25-T29 PolarHBondContact O-N 2.84Å; Q25-T29 PolarHBondContact O-OG1 3.42Å; M26-T29 PolarHBondContact O-N 3.29Å; T29-G33 VanDerWaalsContact O-CA 3.29Å; T29-G33 WeakPolarHBondContact O-CA 3.33Å; T29-G33 PolarHBondContact O-N 2.86Å; T29-V37 HydrophobicContact CG2-CG2 3.96Å; T29-C144 HydrophobicContact CG2-CB 3.21Å
30I98.4Very high98.3Very high56 Ų5645.2 Ų45.229%0.28724%0.243SC..Hα-helixtrans-67.9-37.4176.3-67.3163.6000111.2M26 A27 L28 V37 A82M26-I30 HydrophobicContact CG-CD1 3.93Å; M26-I30 VanDerWaalsContact O-CG1 3.27Å; M26-I30 WeakPolarHBondContact O-CG1 3.42Å; M26-I30 PolarHBondContact O-N 3.45Å; M26-I30 HydrophobicContact SD-CD1 4.22Å; M26-I30 HydrophobicContact SD-CG1 4.39Å; A27-I30 PolarHBondContact O-N 3.04Å; L28-I30 VanDerWaalsContact C-N 3.33Å; L28-I30 PolarHBondContact O-N 3.42Å; I30-V37 HydrophobicContact CG1-CG2 4.11Å; I30-A82 HydrophobicContact CD1-CB 4.18Å
31R98.2Very high98.3Very high195 Ų19541.8 Ų41.874%0.73622%0.222SC*.Hα-helixtrans-70.4-39.8-178172.757.666.7139.83112.8A27 L28A27-R31 VanDerWaalsContact O-CB 3.27Å; A27-R31 WeakPolarHBondContact O-CB 3.5Å; A27-R31 PolarHBondContact O-N 2.93Å; L28-R31 PolarHBondContact O-N 3.38Å; L28-R31 VanDerWaalsContact O-N 3.13Å
32H98.5Very high98.3Very high53 Ų5343.6 Ų43.625%0.24523%0.233CC..Hα-helixtrans-110.2-12.7-170.7-66.1-70.7000114M14 L28 L146 T147 F162M14-H32 HydrophobicContact CE-CB 4.22Å; M14-H32 HydrophobicContact SD-CB 4.48Å; L28-H32 VanDerWaalsContact CD1-CD2 3.46Å; L28-H32 WeakPolarHBondContact CD1-CD2 3.39Å; L28-H32 PolarHBondContact O-CD2 3.24Å; L28-H32 PolarHBondContact O-N 2.9Å; H32-L146 HydrophobicContact CB-CD1 3.99Å; H32-L146 WeakPolarHBondContact O-CD1 3.49Å; H32-T147 PolarHBondContact O-N 2.92Å; H32-F162 HydrophobicContact CB-CE2 3.74Å; H32-F162 HydrophobicContact CB-CZ 3.9Å; H32-F162 AromaticContact CD2-CE2 3.95Å; H32-F162 AromaticContact CG-CE2 3.58Å; H32-F162 AromaticContact CG-CZ 4Å; H32-F162 AromaticContact ND1-CE2 3.91Å
33G98.2Very high98.3Very high11 Ų1143.1 Ų43.111%0.11323%0.227CC..BIsolated β-bridgetrans-96.2-179.6176.900000113T29 G35 E145T29-G33 VanDerWaalsContact O-CA 3.29Å; T29-G33 WeakPolarHBondContact O-CA 3.33Å; T29-G33 PolarHBondContact O-N 2.86Å; G33-G35 PolarHBondContact O-N 3.39Å; G33-E145 CarbonylContact C-O 3.56Å; G33-E145 WeakPolarHBondContact CA-O 3.32Å
34S97.3Very high98.3Very high51 Ų5145.9 Ų45.936%0.35724%0.24SC..  trans-58.5-19.817772.20000114.1I36 E145 T147S34-I36 VanDerWaalsContact C-N 3.31Å; S34-I36 PolarHBondContact OG-N 3.16Å; S34-E145 WeakPolarHBondContact CB-OE2 3.43Å; S34-E145 PolarHBondContact N-O 3.46Å; S34-E145 PolarHBondContact OG-OE2 2.9Å; S34-T147 WeakPolarHBondContact CA-OG1 3.49Å; S34-T147 PolarHBondContact N-OG1 3.24Å
35G94.3Very high98.3Very high23 Ų2341.2 Ų41.224%0.23722%0.216CC..SBendtrans90.3-13.4-174.300000113.7G33 V37 R85G33-G35 PolarHBondContact O-N 3.39Å; G35-V37 VanDerWaalsContact C-N 3.28Å; G35-V37 PolarHBondContact O-N 2.94Å; G35-V37 VanDerWaalsContact O-N 3.08Å; G35-R85 PolarHBondContact O-NH1 3.35Å
36I98.3Very high98.3Very high79 Ų7940 Ų4041%0.40521%0.209SC..  trans-85.473175.5-52.1177.9000108.8S34 C38 F109S34-I36 VanDerWaalsContact C-N 3.31Å; S34-I36 PolarHBondContact OG-N 3.16Å; I36-C38 PolarHBondContact O-N 3.37Å; I36-C38 PolarHBondContact O-SG 2.84Å; I36-C38 VanDerWaalsContact O-SG 3.34Å; I36-F109 HydrophobicContact CG2-CD1 4.3Å; I36-F109 HydrophobicContact CG2-CD2 3.9Å; I36-F109 HydrophobicContact CG2-CE1 4.49Å; I36-F109 HydrophobicContact CG2-CE2 4.13Å; I36-F109 HydrophobicContact CG2-CG 4.02Å; I36-F109 HydrophobicContact CG2-CZ 4.42Å
37V98.6Very high98.2Very high0 Ų045.8 Ų45.80%023%0.234CC..  trans-71.9116.2-178.5-177.40000110M26 T29 I30 G35 F109 V142 C144M26-V37 HydrophobicContact CE-CG1 4.07Å; M26-V37 HydrophobicContact SD-CB 4.43Å; M26-V37 HydrophobicContact SD-CG1 3.84Å; M26-V37 HydrophobicContact SD-CG2 4.19Å; T29-V37 HydrophobicContact CG2-CG2 3.96Å; I30-V37 HydrophobicContact CG1-CG2 4.11Å; G35-V37 VanDerWaalsContact C-N 3.28Å; G35-V37 PolarHBondContact O-N 2.94Å; G35-V37 VanDerWaalsContact O-N 3.08Å; V37-F109 PolarHBondContact O-N 2.98Å; V37-V142 HydrophobicContact CG1-CG1 3.34Å; V37-C144 HydrophobicContact CG2-CB 4.43Å
38C98.9Very high98.2Very high0 Ų047.3 Ų47.30%023%0.233CC..EExtended strand (participates in β ladder)trans-102.3148-175.9-64.90000112.1I36 F109 L111 V142 L143I36-C38 PolarHBondContact O-N 3.37Å; I36-C38 PolarHBondContact O-SG 2.84Å; I36-C38 VanDerWaalsContact O-SG 3.34Å; C38-F109 CarbonylContact C-O 3.49Å; C38-F109 WeakPolarHBondContact CA-O 3.42Å; C38-F109 WeakPolarHBondContact CB-O 3.46Å; C38-L111 HydrophobicContact CB-CD1 3.6Å; C38-L111 HydrophobicContact CB-CG 3.87Å; C38-V142 VanDerWaalsContact O-CA 3.28Å; C38-V142 WeakPolarHBondContact O-CA 3.44Å; C38-L143 HydrophobicContact CB-CD1 3.64Å; C38-L143 HydrophobicContact CB-CG 4.04Å; C38-L143 PolarHBondContact N-O 3.13Å; C38-L143 PolarHBondContact O-N 2.92Å
39L98.9Very high98.3Very high1 Ų145.5 Ų45.51%0.00522%0.223CC..EExtended strand (participates in β ladder)trans-111.5105173.9174.261.8000109.5A18 I41 I70 V89 A92 I93 V108 F109 P110 L111 V142A18-L39 HydrophobicContact CB-CD1 3.91Å; L39-I41 HydrophobicContact CD2-CG2 4.26Å; L39-I41 HydrophobicContact CG-CG2 3.97Å; L39-I41 PolarHBondContact O-N 3.32Å; L39-I70 HydrophobicContact CD2-CD1 4.3Å; L39-V89 HydrophobicContact CD1-CG1 4.03Å; L39-V89 HydrophobicContact CD1-CG2 4.43Å; L39-V89 HydrophobicContact CD2-CG2 4.48Å; L39-A92 HydrophobicContact CD2-CB 3.64Å; L39-I93 HydrophobicContact CD1-CG2 4.25Å; L39-I93 HydrophobicContact CD2-CG2 4.41Å; L39-V108 HydrophobicContact CB-CG1 3.83Å; L39-F109 PolarHBondContact N-O 3.3Å; L39-P110 CarbonylContact O-C 3.47Å; L39-P110 WeakPolarHBondContact O-CA 3.34Å; L39-L111 PolarHBondContact O-N 2.96Å; L39-V142 HydrophobicContact CD1-CG2 4.14Å
40C98.9Very high98.3Very high0 Ų050.8 Ų50.80%025%0.251CS..EExtended strand (participates in β ladder)trans-74128.9175.3-59.50000110L111 T125 T128 I129 A140 G141 L143C40-L111 WeakPolarHBondContact CA-O 3.31Å; C40-T125 HydrophobicContact CB-CG2 4.27Å; C40-T128 HydrophobicContact CB-CG2 3.73Å; C40-I129 HydrophobicContact CB-CD1 4.01Å; C40-I129 HydrophobicContact CB-CG1 4.29Å; C40-A140 WeakPolarHBondContact O-CA 3.34Å; C40-G141 PolarHBondContact N-O 2.7Å; C40-G141 PolarHBondContact O-N 2.73Å; C40-L143 WeakPolarHBondContact SG-CD2 3.46Å
41I98.8Very high98.3Very high1 Ų148.1 Ų48.11%0.00524%0.238CC..EExtended strand (participates in β ladder)trans-136.8159.1177.756173.7000110.8L39 R45 R46 L51 P110 L111 A113 A140L39-I41 HydrophobicContact CD2-CG2 4.26Å; L39-I41 HydrophobicContact CG-CG2 3.97Å; L39-I41 PolarHBondContact O-N 3.32Å; I41-R45 HydrophobicContact CB-CB 4.11Å; I41-R45 HydrophobicContact CB-CG 3.94Å; I41-R45 HydrophobicContact CD1-CG 4.32Å; I41-R45 HydrophobicContact CG2-CG 3.91Å; I41-R46 HydrophobicContact CD1-CB 4.05Å; I41-L51 HydrophobicContact CD1-CD1 3.92Å; I41-P110 HydrophobicContact CD1-CB 4.02Å; I41-P110 HydrophobicContact CG1-CB 4.44Å; I41-L111 PolarHBondContact N-O 3.01Å; I41-A113 PolarHBondContact O-N 3.3Å; I41-A140 HydrophobicContact CG2-CB 4.36Å
42T98.6Very high98.3Very high38 Ų3842 Ų4223%0.23322%0.223CC..  trans-74.8162.6172.465.20000112D44 R45 R46 I129 P139T42-D44 VanDerWaalsContact C-N 3.26Å; T42-D44 PolarHBondContact O-N 2.99Å; T42-R45 PolarHBondContact O-N 3.48Å; T42-R45 PolarHBondContact OG1-N 3.35Å; T42-R46 PolarHBondContact O-N 2.7Å; T42-I129 HydrophobicContact CG2-CG2 4.37Å; T42-P139 HydrophobicContact CG2-CB 3.77Å; T42-P139 HydrophobicContact CG2-CG 3.97Å
43E98.2Very high98.3Very high46 Ų4642.6 Ų42.622%0.21523%0.227CC..Hα-helixtrans-58.4-37.1172.7174.961.2175.900112.7R46 K47 R112E43-R46 WeakPolarHBondContact O-CB 3.26Å; E43-R46 PolarHBondContact O-N 3.22Å; E43-R46 IonicContact OE1-CZ 3.85Å; E43-R46 IonicContact OE1-NE 3.05Å; E43-R46 IonicContact OE1-NH2 3.77Å; E43-R46 PolarHBondContact OE1-NH2 2.96Å; E43-R46 IonicContact OE2-CZ 3.67Å; E43-R46 IonicContact OE2-NE 3.84Å; E43-R46 PolarHBondContact OE2-NE 3.11Å; E43-R46 IonicContact OE2-NH2 3.6Å; E43-R46 PolarHBondContact OE2-NH2 2.81Å; E43-K47 HydrophobicContact CG-CD 4.33Å; E43-K47 WeakPolarHBondContact O-CG 3.11Å; E43-K47 PolarHBondContact O-N 2.78Å; E43-K47 WeakPolarHBondContact OE1-CE 3.47Å; E43-K47 IonicContact OE1-NZ 2.7Å; E43-R112 HydrophobicContact CB-CG 4.42Å; E43-R112 WeakPolarHBondContact OE2-CD 3.31Å; E43-R112 WeakPolarHBondContact OE2-CG 3.41Å
44D98.1Very high98.3Very high120 Ų12046.4 Ų46.464%0.64224%0.243SC*.Hα-helixtrans-66.4-42178.4-69-18.6000111.6T42 K47 Q48T42-D44 VanDerWaalsContact C-N 3.26Å; T42-D44 PolarHBondContact O-N 2.99Å; D44-K47 PolarHBondContact O-N 3.25Å; D44-Q48 WeakPolarHBondContact O-CB 3.36Å; D44-Q48 PolarHBondContact O-N 2.9Å
45R98.5Very high98.3Very high41 Ų4147.7 Ų47.716%0.15525%0.248CC..Hα-helixtrans-64.5-41174.7-179.956.861.1151.1-4.9111.3I41 T42 Q48 L49 A92 A94I41-R45 HydrophobicContact CB-CB 4.11Å; I41-R45 HydrophobicContact CB-CG 3.94Å; I41-R45 HydrophobicContact CD1-CG 4.32Å; I41-R45 HydrophobicContact CG2-CG 3.91Å; T42-R45 PolarHBondContact O-N 3.48Å; T42-R45 PolarHBondContact OG1-N 3.35Å; R45-Q48 PolarHBondContact O-N 3.08Å; R45-L49 HydrophobicContact CG-CD1 4.03Å; R45-L49 WeakPolarHBondContact O-CB 3.23Å; R45-L49 WeakPolarHBondContact O-CG 3.36Å; R45-L49 PolarHBondContact O-N 3.2Å; R45-L49 VanDerWaalsContact O-N 3.07Å; R45-A92 PolarHBondContact NH1-O 3.11Å; R45-A94 PolarHBondContact NH1-O 3.34Å
46R98.6Very high98.4Very high39 Ų3956.7 Ų56.715%0.14728%0.284CS..Hα-helixtrans-58.1-47.5174.4-171.6-160.365.976.3-0.4111.4I41 T42 E43 L49 D50 L51 T67I41-R46 HydrophobicContact CD1-CB 4.05Å; T42-R46 PolarHBondContact O-N 2.7Å; E43-R46 WeakPolarHBondContact O-CB 3.26Å; E43-R46 PolarHBondContact O-N 3.22Å; E43-R46 IonicContact OE1-CZ 3.85Å; E43-R46 IonicContact OE1-NE 3.05Å; E43-R46 IonicContact OE1-NH2 3.77Å; E43-R46 PolarHBondContact OE1-NH2 2.96Å; E43-R46 IonicContact OE2-CZ 3.67Å; E43-R46 IonicContact OE2-NE 3.84Å; E43-R46 PolarHBondContact OE2-NE 3.11Å; E43-R46 IonicContact OE2-NH2 3.6Å; E43-R46 PolarHBondContact OE2-NH2 2.81Å; R46-L49 PolarHBondContact O-N 3.37Å; R46-D50 PolarHBondContact O-N 2.97Å; R46-L51 VanDerWaalsContact CD-O 3.28Å; R46-L51 WeakPolarHBondContact CD-O 3.23Å; R46-L51 HydrophobicContact CG-CB 3.83Å; R46-L51 WeakPolarHBondContact CG-O 3.37Å; R46-L51 PolarHBondContact NH1-O 3.4Å; R46-L51 PolarHBondContact O-N 3.42Å; R46-T67 HydrophobicContact CG-CG2 3.9Å
47K98.4Very high98.4Very high120 Ų12059 Ų5952%0.52230%0.297SS..Hα-helixtrans-64.1-44.9177.1-74.1174.6179.8162.30112.2E43 D44 L49 D50E43-K47 HydrophobicContact CG-CD 4.33Å; E43-K47 WeakPolarHBondContact O-CG 3.11Å; E43-K47 PolarHBondContact O-N 2.78Å; E43-K47 WeakPolarHBondContact OE1-CE 3.47Å; E43-K47 IonicContact OE1-NZ 2.7Å; D44-K47 PolarHBondContact O-N 3.25Å; K47-L49 VanDerWaalsContact C-N 3.25Å; K47-L49 PolarHBondContact O-N 3.08Å; K47-D50 PolarHBondContact O-N 3.03Å; K47-D50 VanDerWaalsContact O-N 3.16Å
48Q98.5Very high98.3Very high81 Ų8162 Ų6238%0.37931%0.313SS..Hα-helixtrans-56.8-40.3177.9175.5-178.9-15.300112D44 R45 D50 A97 P99D44-Q48 WeakPolarHBondContact O-CB 3.36Å; D44-Q48 PolarHBondContact O-N 2.9Å; R45-Q48 PolarHBondContact O-N 3.08Å; Q48-D50 VanDerWaalsContact C-N 3.34Å; Q48-A97 PolarHBondContact NE2-O 3.46Å; Q48-P99 WeakPolarHBondContact O-CD 3.2Å
49L98.8Very high98.2Very high0 Ų067.8 Ų67.80%035%0.349CS..THydrogen-bonded Turntrans-88.83.2-178.1-66.9175.2000114.3R45 R46 K47 L51 A92 A97 L102 R104R45-L49 HydrophobicContact CG-CD1 4.03Å; R45-L49 WeakPolarHBondContact O-CB 3.23Å; R45-L49 WeakPolarHBondContact O-CG 3.36Å; R45-L49 PolarHBondContact O-N 3.2Å; R45-L49 VanDerWaalsContact O-N 3.07Å; R46-L49 PolarHBondContact O-N 3.37Å; K47-L49 VanDerWaalsContact C-N 3.25Å; K47-L49 PolarHBondContact O-N 3.08Å; L49-L51 VanDerWaalsContact C-N 3.32Å; L49-L51 HydrophobicContact CB-CD1 3.9Å; L49-L51 HydrophobicContact CB-CD2 4.47Å; L49-L51 HydrophobicContact CB-CG 3.72Å; L49-L51 HydrophobicContact CD1-CD1 3.97Å; L49-L51 PolarHBondContact O-N 2.63Å; L49-A92 HydrophobicContact CD1-CB 4.19Å; L49-A92 WeakPolarHBondContact CD1-O 3.26Å; L49-A97 HydrophobicContact CD2-CB 3.68Å; L49-L102 HydrophobicContact CD1-CD1 3.98Å; L49-L102 HydrophobicContact CD2-CD1 4.13Å; L49-L102 HydrophobicContact CG-CD1 4.47Å; L49-R104 PolarHBondContact O-NH2 3.33Å
50D98.7Very high98.1Very high111 Ų11170.2 Ų70.259%0.59437%0.366SS*.THydrogen-bonded Turntrans48.452.5-175.4-165.825.6000112.4R46 K47 Q48 P52 P99R46-D50 PolarHBondContact O-N 2.97Å; K47-D50 PolarHBondContact O-N 3.03Å; K47-D50 VanDerWaalsContact O-N 3.16Å; Q48-D50 VanDerWaalsContact C-N 3.34Å; D50-P52 WeakPolarHBondContact O-CD 3.36Å; D50-P99 HydrophobicContact CB-CB 4.07Å; D50-P99 HydrophobicContact CB-CG 3.77Å
51L98.7Very high97.9Very high1 Ų174.8 Ų74.81%0.00540%0.404CS..  trans-98.594.9179.5-62.8178.7000109.9I41 R46 L49 T67 V68 I70 P110I41-L51 HydrophobicContact CD1-CD1 3.92Å; R46-L51 VanDerWaalsContact CD-O 3.28Å; R46-L51 WeakPolarHBondContact CD-O 3.23Å; R46-L51 HydrophobicContact CG-CB 3.83Å; R46-L51 WeakPolarHBondContact CG-O 3.37Å; R46-L51 PolarHBondContact NH1-O 3.4Å; R46-L51 PolarHBondContact O-N 3.42Å; L49-L51 VanDerWaalsContact C-N 3.32Å; L49-L51 HydrophobicContact CB-CD1 3.9Å; L49-L51 HydrophobicContact CB-CD2 4.47Å; L49-L51 HydrophobicContact CB-CG 3.72Å; L49-L51 HydrophobicContact CD1-CD1 3.97Å; L49-L51 PolarHBondContact O-N 2.63Å; L51-T67 HydrophobicContact CB-CG2 4.17Å; L51-V68 HydrophobicContact CD2-CG2 4.29Å; L51-I70 HydrophobicContact CD1-CG2 4.36Å; L51-I70 HydrophobicContact CD2-CG2 3.59Å; L51-P110 HydrophobicContact CD1-CB 4.34Å; L51-P110 HydrophobicContact CD1-CG 4.21Å
52P98.2Very high97.7Very high66 Ų6679.3 Ų79.343%0.42942%0.421SS..  trans-61.6152173.525.3-33.6000111D50 T67 V68D50-P52 WeakPolarHBondContact O-CD 3.36Å; P52-T67 CarbonylContact O-C 3.56Å; P52-T67 VanDerWaalsContact O-CA 3.31Å; P52-T67 WeakPolarHBondContact O-CA 3.23Å; P52-T67 WeakPolarHBondContact O-CB 3.36Å; P52-V68 HydrophobicContact CG-CG1 3.97Å; P52-V68 HydrophobicContact CG-CG2 3.98Å; P52-V68 PolarHBondContact O-N 3.22Å
53M98.5Very high97.5Very high66 Ų6679.2 Ų79.233%0.32543%0.428SS..BIsolated β-bridgetrans-60.4146.3169.2-58.2-54.6-65.700109.2V55 G65 F66 T67 R112M53-V55 PolarHBondContact O-N 3.44Å; M53-G65 VanDerWaalsContact CE-C 3.47Å; M53-G65 WeakPolarHBondContact CE-O 3.49Å; M53-F66 WeakPolarHBondContact CE-O 3.49Å; M53-T67 HydrophobicContact SD-CG2 4.36Å; M53-R112 HydrophobicContact SD-CB 4.34Å
54M98.5Very high97.4Very high91 Ų9178 Ų7845%0.44842%0.424SS..SBendtrans-62.8-32-175.2-173.4179.4-69.900112.7F66 T67 T69M54-F66 HydrophobicContact CB-CB 4.27Å; M54-F66 HydrophobicContact CE-CB 4.18Å; M54-F66 PolarHBondContact N-O 3.46Å; M54-T67 VanDerWaalsContact CE-O 3.3Å; M54-T67 WeakPolarHBondContact CE-O 3.22Å; M54-T69 HydrophobicContact CE-CG2 4.07Å
55V98Very high97.4Very high77 Ų7772.6 Ų72.647%0.46740%0.396SS..  trans-136.1148.4179.3-63.40000110.2M53 N58M53-V55 PolarHBondContact O-N 3.44Å; V55-N58 HydrophobicContact CG2-CB 4.04Å
56E96.8Very high97.4Very high212 Ų21273.6 Ų73.699%0.99140%0.402SS*.SBendtrans-71.7-39.6176-65.2-178.2173.900112.2
57N97.1Very high97.4Very high128 Ų12871.7 Ų71.768%0.68440%0.395SS*.SBendtrans-117.299.7177.5-177.235.2000110.2T59N57-T59 PolarHBondContact O-N 2.95Å
58N97.1Very high97.4Very high63 Ų6367.9 Ų67.934%0.33738%0.382SS..  trans-79.7113.5-178.9-172.2-12.4000111.1V55 S60 T64V55-N58 HydrophobicContact CG2-CB 4.04Å; N58-S60 WeakPolarHBondContact OD1-CB 3.41Å; N58-S60 PolarHBondContact OD1-N 3.13Å; N58-S60 PolarHBondContact OD1-OG 3.3Å; N58-T64 PolarHBondContact ND2-O 2.82Å
59T96.8Very high97.4Very high121 Ų12164.9 Ų64.974%0.74237%0.369SS*.  trans-106.412.5179.862.60000113.3N57N57-T59 PolarHBondContact O-N 2.95Å
60S96.1Very high97.4Very high53 Ų5364.9 Ų64.937%0.37137%0.369SS..SBendtrans-66.9146.6174.264.20000110.9N58 Y62 G63 T64N58-S60 WeakPolarHBondContact OD1-CB 3.41Å; N58-S60 PolarHBondContact OD1-N 3.13Å; N58-S60 PolarHBondContact OD1-OG 3.3Å; S60-Y62 PolarHBondContact O-N 3.36Å; S60-Y62 VanDerWaalsContact O-N 3.09Å; S60-G63 PolarHBondContact O-N 2.98Å; S60-G63 WeakPolarHBondContact OG-CA 3.3Å; S60-G63 PolarHBondContact OG-N 3.17Å; S60-T64 PolarHBondContact OG-N 3.44Å
61A94.4Very high97.4Very high95 Ų9561 Ų6179%0.78535%0.347SS*.THydrogen-bonded Turntrans-52.5-37.6-173.900000113.4
62Y94.1Very high97.5Very high97 Ų9761 Ų6138%0.3835%0.347SS..THydrogen-bonded Turntrans-107.68.9-177.7-53-59.3000114.3R8 E9 S60 T64 R121R8-Y62 HydrophobicContact CG-CD1 4.16Å; R8-Y62 HydrophobicContact CG-CE1 3.92Å; R8-Y62 PolarHBondContact O-OH 3.11Å; E9-Y62 HydrophobicContact CB-CE2 4.48Å; E9-Y62 HydrophobicContact CG-CD2 3.63Å; E9-Y62 HydrophobicContact CG-CE2 3.3Å; E9-Y62 HydrophobicContact CG-CG 4.37Å; E9-Y62 WeakPolarHBondContact OE1-CD2 3.32Å; S60-Y62 PolarHBondContact O-N 3.36Å; S60-Y62 VanDerWaalsContact O-N 3.09Å; Y62-T64 PolarHBondContact O-N 2.73Å; Y62-R121 PolarHBondContact O-NE 2.87Å; Y62-R121 PolarHBondContact O-NH2 2.93Å
63G94.7Very high97.5Very high36 Ų3659.8 Ų59.837%0.37134%0.342SS..  trans56.334.2-178.500000113.3S60 G65S60-G63 PolarHBondContact O-N 2.98Å; S60-G63 WeakPolarHBondContact OG-CA 3.3Å; S60-G63 PolarHBondContact OG-N 3.17Å; G63-G65 PolarHBondContact O-N 2.98Å
64T97Very high97.5Very high20 Ų2064.5 Ų64.512%0.12336%0.364CS..  trans-58127.1-173.3-58.30000110.5N58 S60 Y62 F66 L111N58-T64 PolarHBondContact ND2-O 2.82Å; S60-T64 PolarHBondContact OG-N 3.44Å; Y62-T64 PolarHBondContact O-N 2.73Å; T64-F66 VanDerWaalsContact C-N 3.26Å; T64-F66 HydrophobicContact CG2-CD2 3.79Å; T64-F66 HydrophobicContact CG2-CE2 3.4Å; T64-F66 VanDerWaalsContact CG2-CE2 3.4Å; T64-F66 HydrophobicContact CG2-CZ 4.02Å; T64-F66 PolarHBondContact O-N 2.98Å; T64-L111 HydrophobicContact CG2-CD1 4.26Å; T64-L111 HydrophobicContact CG2-CD2 3.67Å
65G97.7Very high97.5Very high7 Ų763.3 Ų63.37%0.07238%0.375CS..  trans-79.651.4-163.900000115.4M53 G63 T67 L111 R112M53-G65 VanDerWaalsContact CE-C 3.47Å; M53-G65 WeakPolarHBondContact CE-O 3.49Å; G63-G65 PolarHBondContact O-N 2.98Å; G65-T67 PolarHBondContact O-N 3.24Å; G65-L111 WeakPolarHBondContact O-CA 3.48Å; G65-R112 PolarHBondContact O-N 2.85Å
66F98.7Very high97.5Very high61 Ų6161.2 Ų61.227%0.26836%0.362SS..BIsolated β-bridgetrans-62.8129.1179.4-72.8-80.7000113M53 M54 T64 F109 L111M53-F66 WeakPolarHBondContact CE-O 3.49Å; M54-F66 HydrophobicContact CB-CB 4.27Å; M54-F66 HydrophobicContact CE-CB 4.18Å; M54-F66 PolarHBondContact N-O 3.46Å; T64-F66 VanDerWaalsContact C-N 3.26Å; T64-F66 HydrophobicContact CG2-CD2 3.79Å; T64-F66 HydrophobicContact CG2-CE2 3.4Å; T64-F66 VanDerWaalsContact CG2-CE2 3.4Å; T64-F66 HydrophobicContact CG2-CZ 4.02Å; T64-F66 PolarHBondContact O-N 2.98Å; F66-F109 HydrophobicContact CD1-CB 4.25Å; F66-F109 HydrophobicContact CE1-CB 4.11Å; F66-F109 HydrophobicContact CE1-CD1 4.49Å; F66-L111 HydrophobicContact CB-CD2 4.31Å; F66-L111 HydrophobicContact CD1-CD2 3.35Å; F66-L111 HydrophobicContact CD1-CG 4.5Å; F66-L111 HydrophobicContact CD2-CD2 3.97Å; F66-L111 HydrophobicContact CE1-CD2 3.48Å; F66-L111 VanDerWaalsContact CE1-CD2 3.48Å; F66-L111 HydrophobicContact CE1-CG 4.42Å; F66-L111 HydrophobicContact CE2-CD2 4.08Å; F66-L111 HydrophobicContact CG-CD2 3.61Å; F66-L111 HydrophobicContact CZ-CD2 3.85Å
67T98.8Very high97.6Very high0 Ų056.7 Ų56.70%035%0.349CS..BIsolated β-bridgetrans-89.2175.216474.90000110.6R46 L51 P52 M53 M54 G65 T69 P110R46-T67 HydrophobicContact CG-CG2 3.9Å; L51-T67 HydrophobicContact CB-CG2 4.17Å; P52-T67 CarbonylContact O-C 3.56Å; P52-T67 VanDerWaalsContact O-CA 3.31Å; P52-T67 WeakPolarHBondContact O-CA 3.23Å; P52-T67 WeakPolarHBondContact O-CB 3.36Å; M53-T67 HydrophobicContact SD-CG2 4.36Å; M54-T67 VanDerWaalsContact CE-O 3.3Å; M54-T67 WeakPolarHBondContact CE-O 3.22Å; G65-T67 PolarHBondContact O-N 3.24Å; T67-T69 PolarHBondContact O-N 2.9Å; T67-P110 HydrophobicContact CG2-CB 4.36Å; T67-P110 PolarHBondContact N-O 2.94Å; T67-P110 VanDerWaalsContact OG1-CB 3.28Å; T67-P110 WeakPolarHBondContact OG1-CB 3.36Å; T67-P110 WeakPolarHBondContact OG1-CD 3.26Å; T67-P110 WeakPolarHBondContact OG1-CG 3.28Å; T67-P110 PolarHBondContact OG1-O 3.32Å
68V98.7Very high97.6Very high40 Ų4054.6 Ų54.624%0.24234%0.341CS..  trans-52.3141.4160.5-66.10000110.3L51 P52 R104L51-V68 HydrophobicContact CD2-CG2 4.29Å; P52-V68 HydrophobicContact CG-CG1 3.97Å; P52-V68 HydrophobicContact CG-CG2 3.98Å; P52-V68 PolarHBondContact O-N 3.22Å; V68-R104 HydrophobicContact CG2-CB 4.43Å; V68-R104 HydrophobicContact CG2-CG 3.89Å
69T98.9Very high97.6Very high18 Ų1851.6 Ų51.611%0.1133%0.325CS..  trans-71.7155.1-179.360.50000111.2M54 T67 P105 G106 V108 F109M54-T69 HydrophobicContact CE-CG2 4.07Å; T67-T69 PolarHBondContact O-N 2.9Å; T69-P105 CarbonylContact O-C 3.49Å; T69-P105 WeakPolarHBondContact OG1-CB 3.45Å; T69-G106 WeakPolarHBondContact CB-O 3.31Å; T69-G106 PolarHBondContact O-N 2.95Å; T69-G106 PolarHBondContact OG1-N 3.3Å; T69-G106 PolarHBondContact OG1-O 3.48Å; T69-V108 WeakPolarHBondContact CA-O 3.25Å; T69-V108 WeakPolarHBondContact CB-O 3.26Å; T69-F109 HydrophobicContact CG2-CD1 3.31Å; T69-F109 HydrophobicContact CG2-CE1 3.43Å; T69-F109 VanDerWaalsContact CG2-CE1 3.43Å; T69-F109 HydrophobicContact CG2-CG 4.01Å; T69-F109 HydrophobicContact CG2-CZ 4.22Å
70I98.9Very high97.7Very high0 Ų049 Ų490%031%0.309CS..EExtended strand (participates in β ladder)trans-129.3156-172.264.6169.9000112.2L39 L51 T88 A92 L102 N103 R104 G106 H107 V108 P110L39-I70 HydrophobicContact CD2-CD1 4.3Å; L51-I70 HydrophobicContact CD1-CG2 4.36Å; L51-I70 HydrophobicContact CD2-CG2 3.59Å; I70-T88 HydrophobicContact CB-CG2 4.48Å; I70-T88 HydrophobicContact CD1-CG2 4Å; I70-T88 HydrophobicContact CG1-CG2 3.78Å; I70-A92 HydrophobicContact CD1-CB 3.82Å; I70-L102 HydrophobicContact CB-CB 4.44Å; I70-L102 HydrophobicContact CB-CD1 4.39Å; I70-L102 HydrophobicContact CB-CD2 4.48Å; I70-L102 HydrophobicContact CD1-CD1 3.94Å; I70-L102 HydrophobicContact CD1-CD2 4.12Å; I70-L102 HydrophobicContact CG2-CD1 4.22Å; I70-N103 WeakPolarHBondContact CA-O 3.17Å; I70-R104 HydrophobicContact CG2-CG 4.43Å; I70-G106 CarbonylContact O-C 3.47Å; I70-G106 WeakPolarHBondContact O-CA 3.32Å; I70-H107 PolarHBondContact O-N 3.32Å; I70-H107 VanDerWaalsContact O-N 3.09Å; I70-V108 HydrophobicContact CG1-CB 4.07Å; I70-V108 HydrophobicContact CG1-CG1 4.32Å; I70-V108 PolarHBondContact N-O 2.86Å; I70-V108 PolarHBondContact O-N 3.2Å; I70-V108 VanDerWaalsContact O-N 3.08Å; I70-P110 HydrophobicContact CB-CG 4.39Å; I70-P110 HydrophobicContact CD1-CG 3.62Å; I70-P110 HydrophobicContact CG1-CG 3.65Å; I70-P110 HydrophobicContact CG2-CG 3.92Å
71E98.8Very high97.8Very high29 Ų2948.7 Ų48.714%0.13631%0.307CS..EExtended strand (participates in β ladder)trans-143.5145170.6-177.4164.9124.700108.1A73 V76 G79 L102 N103 H107E71-A73 PolarHBondContact O-N 3.29Å; E71-V76 HydrophobicContact CG-CG2 4.06Å; E71-G79 VanDerWaalsContact CD-CA 3.47Å; E71-G79 VanDerWaalsContact OE2-CA 3.26Å; E71-G79 WeakPolarHBondContact OE2-CA 3.35Å; E71-L102 CarbonylContact O-C 3.6Å; E71-L102 VanDerWaalsContact O-CA 3.27Å; E71-L102 WeakPolarHBondContact O-CA 3.3Å; E71-N103 HydrophobicContact CB-CB 4.37Å; E71-N103 PolarHBondContact N-O 3.26Å; E71-N103 PolarHBondContact O-N 2.99Å; E71-H107 IonicContact OE2-CE1 3.47Å; E71-H107 PolarHBondContact OE2-CE1 2.78Å; E71-H107 IonicContact OE2-CG 3.93Å; E71-H107 IonicContact OE2-ND1 2.76Å; E71-H107 PolarHBondContact OE2-ND1 3.35Å
72A98.9Very high98Very high0 Ų045 Ų450%028%0.277CS..EExtended strand (participates in β ladder)trans-59.2141.8175.500000110.5E74 V76 T87 T88 A91A72-E74 VanDerWaalsContact C-N 3.27Å; A72-E74 WeakPolarHBondContact CB-O 3.18Å; A72-E74 PolarHBondContact O-N 2.81Å; A72-V76 HydrophobicContact CB-CG1 3.75Å; A72-V76 HydrophobicContact CB-CG2 4.22Å; A72-V76 WeakPolarHBondContact O-CG2 3.17Å; A72-T87 HydrophobicContact CB-CG2 3.94Å; A72-T88 PolarHBondContact N-OG1 3.17Å; A72-A91 HydrophobicContact CB-CB 4.16Å
73A98.7Very high98.3Very high41 Ų4142.5 Ų42.534%0.33928%0.275SS..SBendtrans-70.6-26.1173.900000112.6E71 S100 D101E71-A73 PolarHBondContact O-N 3.29Å; A73-S100 WeakPolarHBondContact CB-O 3.41Å; A73-D101 WeakPolarHBondContact CB-O 3.38Å; A73-D101 PolarHBondContact N-O 3.33Å
74E98.5Very high98.4Very high166 Ų16641.4 Ų41.478%0.77626%0.261SS*.SBendtrans-135157.4-176.2-62.8-177.2-17700111.1A72 V76A72-E74 VanDerWaalsContact C-N 3.27Å; A72-E74 WeakPolarHBondContact CB-O 3.18Å; A72-E74 PolarHBondContact O-N 2.81Å; E74-V76 VanDerWaalsContact C-N 3.29Å; E74-V76 PolarHBondContact O-N 2.99Å
75G98.4Very high98.5Very high66 Ų6641.6 Ų41.668%0.6826%0.26SS*.SBendtrans75.114.5174.500000115.2
76V98.5Very high98.6Very high33 Ų3342.1 Ų42.120%0.226%0.261CS..  trans-128.4167177.7-63.20000110.8E71 A72 E74 D84 T87E71-V76 HydrophobicContact CG-CG2 4.06Å; A72-V76 HydrophobicContact CB-CG1 3.75Å; A72-V76 HydrophobicContact CB-CG2 4.22Å; A72-V76 WeakPolarHBondContact O-CG2 3.17Å; E74-V76 VanDerWaalsContact C-N 3.29Å; E74-V76 PolarHBondContact O-N 2.99Å; V76-D84 HydrophobicContact CB-CB 4.1Å; V76-D84 HydrophobicContact CG1-CB 3.84Å; V76-T87 HydrophobicContact CG1-CG2 3.79Å
77T98.1Very high98.6Very high116 Ų11641.5 Ų41.571%0.71226%0.262SS*.SBendtrans-114.1-73173.854.80000110.9D84T77-D84 PolarHBondContact N-OD2 3.18Å; T77-D84 PolarHBondContact OG1-OD2 2.99Å; T77-D84 VanDerWaalsContact OG1-OD2 3.09Å
78T97.8Very high98.6Very high84 Ų8441.5 Ų41.552%0.51526%0.262SS..SBendtrans-111.2-3.4-179.562.20000112.4V80 D84 H107T78-V80 PolarHBondContact O-N 2.97Å; T78-V80 VanDerWaalsContact O-N 3.11Å; T78-D84 PolarHBondContact N-OD2 3.05Å; T78-H107 PolarHBondContact O-CE1 3.44Å; T78-H107 PolarHBondContact O-ND1 2.87Å; T78-H107 VanDerWaalsContact O-ND1 3.12Å
79G98.2Very high98.6Very high0 Ų039.6 Ų39.60%025%0.251CS..SBendtrans81.5-20.5176.400000115.8E71 D84 R85E71-G79 VanDerWaalsContact CD-CA 3.47Å; E71-G79 VanDerWaalsContact OE2-CA 3.26Å; E71-G79 WeakPolarHBondContact OE2-CA 3.35Å; G79-D84 PolarHBondContact N-OD2 3.36Å; G79-R85 WeakPolarHBondContact O-CG 3.49Å
80V98.4Very high98.6Very high67 Ų6742.1 Ų42.141%0.40626%0.258SS..  trans-87.3-22.7-168.376.60000114T78 R85T78-V80 PolarHBondContact O-N 2.97Å; T78-V80 VanDerWaalsContact O-N 3.11Å; V80-R85 PolarHBondContact O-NE 3.5Å
81S98.5Very high98.6Very high46 Ų4643.2 Ų43.232%0.32227%0.267SS..SBendtrans-62.5155.4-17897.30000111.1A83 D84 R85S81-A83 PolarHBondContact O-N 3.25Å; S81-A83 PolarHBondContact OG-N 2.93Å; S81-D84 PolarHBondContact O-N 3.01Å; S81-D84 VanDerWaalsContact O-N 3.13Å; S81-D84 WeakPolarHBondContact OG-CB 3.35Å; S81-D84 VanDerWaalsContact OG-CG 3.26Å; S81-D84 PolarHBondContact OG-N 3.46Å; S81-D84 PolarHBondContact OG-OD1 3.37Å; S81-R85 WeakPolarHBondContact O-CG 3.35Å; S81-R85 PolarHBondContact O-N 3.06Å
82A98.7Very high98.6Very high19 Ų1941.9 Ų41.916%0.15726%0.261CS..Hα-helixtrans-57.4-38.4175.800000111.8V23 M26 A27 I30 I86V23-A82 HydrophobicContact CG1-CB 3.99Å; M26-A82 HydrophobicContact CB-CB 4.1Å; M26-A82 HydrophobicContact CG-CB 3.8Å; M26-A82 WeakPolarHBondContact CG-O 3.42Å; A27-A82 HydrophobicContact CB-CB 4.11Å; I30-A82 HydrophobicContact CD1-CB 4.18Å; A82-I86 WeakPolarHBondContact O-CG1 3.09Å; A82-I86 PolarHBondContact O-N 2.86Å; A82-I86 VanDerWaalsContact O-N 3.17Å
83A98.7Very high98.6Very high43 Ų4342.1 Ų42.136%0.35526%0.262SS..Hα-helixtrans-66.8-45.2175.300000111.6V23 S81 R85 I86 T87V23-A83 HydrophobicContact CG1-CB 4.4Å; V23-A83 HydrophobicContact CG2-CB 4.44Å; S81-A83 PolarHBondContact O-N 3.25Å; S81-A83 PolarHBondContact OG-N 2.93Å; A83-R85 PolarHBondContact O-N 3.42Å; A83-I86 PolarHBondContact O-N 3.39Å; A83-T87 PolarHBondContact O-N 3.39Å; A83-T87 PolarHBondContact O-OG1 2.93Å; A83-T87 VanDerWaalsContact O-OG1 3.11Å
84D98.8Very high98.6Very high14 Ų1442.1 Ų42.18%0.07526%0.262CS..Hα-helixtrans-66.3-38.6-177.6-6834.5000111.9V76 T77 T78 G79 S81 T87 T88V76-D84 HydrophobicContact CB-CB 4.1Å; V76-D84 HydrophobicContact CG1-CB 3.84Å; T77-D84 PolarHBondContact N-OD2 3.18Å; T77-D84 PolarHBondContact OG1-OD2 2.99Å; T77-D84 VanDerWaalsContact OG1-OD2 3.09Å; T78-D84 PolarHBondContact N-OD2 3.05Å; G79-D84 PolarHBondContact N-OD2 3.36Å; S81-D84 PolarHBondContact O-N 3.01Å; S81-D84 VanDerWaalsContact O-N 3.13Å; S81-D84 WeakPolarHBondContact OG-CB 3.35Å; S81-D84 VanDerWaalsContact OG-CG 3.26Å; S81-D84 PolarHBondContact OG-N 3.46Å; S81-D84 PolarHBondContact OG-OD1 3.37Å; D84-T87 PolarHBondContact O-N 3.33Å; D84-T88 WeakPolarHBondContact O-CB 3.39Å; D84-T88 PolarHBondContact O-N 3.34Å; D84-T88 PolarHBondContact O-OG1 2.82Å
85R98.7Very high98.5Very high23 Ų2340.2 Ų40.29%0.08726%0.257CS..Hα-helixtrans-65.1-40.5174-66.6-170.2-160.4-157.60.6111.4M26 G35 G79 V80 S81 A83 T88 V89 V108M26-R85 HydrophobicContact CE-CB 3.84Å; M26-R85 HydrophobicContact CG-CB 4.26Å; M26-R85 HydrophobicContact SD-CB 3.99Å; G35-R85 PolarHBondContact O-NH1 3.35Å; G79-R85 WeakPolarHBondContact O-CG 3.49Å; V80-R85 PolarHBondContact O-NE 3.5Å; S81-R85 WeakPolarHBondContact O-CG 3.35Å; S81-R85 PolarHBondContact O-N 3.06Å; A83-R85 PolarHBondContact O-N 3.42Å; R85-T88 WeakPolarHBondContact O-CB 3.46Å; R85-T88 PolarHBondContact O-N 2.87Å; R85-V89 WeakPolarHBondContact O-CB 2.94Å; R85-V89 VanDerWaalsContact O-CG2 3.3Å; R85-V89 WeakPolarHBondContact O-CG2 3.17Å; R85-V89 PolarHBondContact O-N 2.97Å; R85-V108 HydrophobicContact CB-CG2 3.96Å; R85-V108 HydrophobicContact CG-CG2 4.04Å
86I98.8Very high98.5Very high18 Ų1840.3 Ų40.39%0.09226%0.258CS..Hα-helixtrans-62.8-45.1173-72-67.2000110.9M21 V23 M26 A82 A83 T88 V89 R90M21-I86 HydrophobicContact CB-CD1 3.99Å; M21-I86 HydrophobicContact CG-CD1 3.8Å; M21-I86 WeakPolarHBondContact O-CD1 3.34Å; M21-I86 HydrophobicContact SD-CD1 3.81Å; V23-I86 HydrophobicContact CG2-CG1 4.46Å; M26-I86 HydrophobicContact CB-CD1 3.98Å; M26-I86 HydrophobicContact CB-CG1 3.8Å; M26-I86 HydrophobicContact CE-CD1 3.72Å; M26-I86 HydrophobicContact CE-CG1 4.07Å; M26-I86 HydrophobicContact CG-CG1 4.18Å; A82-I86 WeakPolarHBondContact O-CG1 3.09Å; A82-I86 PolarHBondContact O-N 2.86Å; A82-I86 VanDerWaalsContact O-N 3.17Å; A83-I86 PolarHBondContact O-N 3.39Å; I86-T88 VanDerWaalsContact C-N 3.29Å; I86-T88 PolarHBondContact O-N 3.33Å; I86-V89 PolarHBondContact O-N 3.07Å; I86-R90 HydrophobicContact CG2-CG 4.3Å; I86-R90 WeakPolarHBondContact O-CG 3.18Å; I86-R90 PolarHBondContact O-N 3.26Å
87T98.8Very high98.5Very high48 Ų4838.9 Ų38.929%0.29425%0.25SC..Hα-helixtrans-57-44.7175.4-58.50000111.1A72 V76 A83 D84 R90 A91A72-T87 HydrophobicContact CB-CG2 3.94Å; V76-T87 HydrophobicContact CG1-CG2 3.79Å; A83-T87 PolarHBondContact O-N 3.39Å; A83-T87 PolarHBondContact O-OG1 2.93Å; A83-T87 VanDerWaalsContact O-OG1 3.11Å; D84-T87 PolarHBondContact O-N 3.33Å; T87-R90 PolarHBondContact O-N 3.35Å; T87-A91 WeakPolarHBondContact O-CB 3.48Å; T87-A91 PolarHBondContact O-N 3.13Å
88T98.9Very high98.5Very high1 Ų138.8 Ų38.81%0.00624%0.24CC..Hα-helixtrans-60.9-47.7175.7-59.70000112.4I70 A72 D84 R85 I86 R90 A91 A92 V108I70-T88 HydrophobicContact CB-CG2 4.48Å; I70-T88 HydrophobicContact CD1-CG2 4Å; I70-T88 HydrophobicContact CG1-CG2 3.78Å; A72-T88 PolarHBondContact N-OG1 3.17Å; D84-T88 WeakPolarHBondContact O-CB 3.39Å; D84-T88 PolarHBondContact O-N 3.34Å; D84-T88 PolarHBondContact O-OG1 2.82Å; R85-T88 WeakPolarHBondContact O-CB 3.46Å; R85-T88 PolarHBondContact O-N 2.87Å; I86-T88 VanDerWaalsContact C-N 3.29Å; I86-T88 PolarHBondContact O-N 3.33Å; T88-R90 VanDerWaalsContact C-N 3.34Å; T88-R90 PolarHBondContact O-N 2.82Å; T88-A91 PolarHBondContact O-N 3.05Å; T88-A92 PolarHBondContact O-N 2.97Å; T88-V108 HydrophobicContact CG2-CB 3.85Å; T88-V108 HydrophobicContact CG2-CG2 3.72Å
89V98.9Very high98.6Very high0 Ų037 Ų370%023%0.229CC..Hα-helixtrans-58.1-47.7176.1165.80000110.6A18 L39 R85 I86 A91 A92 I93 V108 V142A18-V89 HydrophobicContact CB-CG1 3.41Å; A18-V89 VanDerWaalsContact CB-CG1 3.41Å; L39-V89 HydrophobicContact CD1-CG1 4.03Å; L39-V89 HydrophobicContact CD1-CG2 4.43Å; L39-V89 HydrophobicContact CD2-CG2 4.48Å; R85-V89 WeakPolarHBondContact O-CB 2.94Å; R85-V89 VanDerWaalsContact O-CG2 3.3Å; R85-V89 WeakPolarHBondContact O-CG2 3.17Å; R85-V89 PolarHBondContact O-N 2.97Å; I86-V89 PolarHBondContact O-N 3.07Å; V89-A91 PolarHBondContact O-N 3.26Å; V89-A92 PolarHBondContact O-N 2.86Å; V89-I93 VanDerWaalsContact O-CG1 3.23Å; V89-I93 WeakPolarHBondContact O-CG1 3.25Å; V89-I93 PolarHBondContact O-N 3.5Å; V89-I93 VanDerWaalsContact O-N 3.13Å; V89-V108 HydrophobicContact CG2-CG1 4.18Å; V89-V142 HydrophobicContact CG1-CG2 3.97Å; V89-V142 HydrophobicContact CG2-CG2 3.82Å
90R98.8Very high98.6Very high70 Ų7040.4 Ų40.426%0.26425%0.253SS..Hα-helixtrans-65.7-37.7179.9-67.7-52.4-168.3-75.5-10.5113A18 E19 T20 M21 I86 T87 T88 I93 A94A18-R90 PolarHBondContact O-NE 3.24Å; A18-R90 PolarHBondContact O-NH1 3.5Å; E19-R90 PolarHBondContact O-NE 3.24Å; E19-R90 PolarHBondContact O-NH2 3.4Å; T20-R90 VanDerWaalsContact C-NH2 3.3Å; M21-R90 VanDerWaalsContact N-NH2 3.14Å; M21-R90 PolarHBondContact O-NH2 3.39Å; I86-R90 HydrophobicContact CG2-CG 4.3Å; I86-R90 WeakPolarHBondContact O-CG 3.18Å; I86-R90 PolarHBondContact O-N 3.26Å; T87-R90 PolarHBondContact O-N 3.35Å; T88-R90 VanDerWaalsContact C-N 3.34Å; T88-R90 PolarHBondContact O-N 2.82Å; R90-I93 PolarHBondContact O-N 2.71Å; R90-A94 PolarHBondContact O-N 2.89Å; R90-A94 VanDerWaalsContact O-N 3.11Å
91A98.8Very high98.6Very high23 Ų2339.4 Ų39.419%0.1925%0.245CC..Hα-helixtrans-60.3-44.8173.300000111.3A72 T87 T88 V89 I93 A97 L102A72-A91 HydrophobicContact CB-CB 4.16Å; T87-A91 WeakPolarHBondContact O-CB 3.48Å; T87-A91 PolarHBondContact O-N 3.13Å; T88-A91 PolarHBondContact O-N 3.05Å; V89-A91 PolarHBondContact O-N 3.26Å; A91-I93 VanDerWaalsContact C-N 3.35Å; A91-I93 PolarHBondContact O-N 2.89Å; A91-A97 VanDerWaalsContact O-CB 3.27Å; A91-A97 WeakPolarHBondContact O-CB 3.27Å; A91-L102 HydrophobicContact CB-CD2 3.98Å
92A98.9Very high98.6Very high1 Ų137.3 Ų37.31%0.00823%0.231CC..Hα-helixtrans-65.4-33.7179.600000113.6L39 R45 L49 I70 T88 V89 L102L39-A92 HydrophobicContact CD2-CB 3.64Å; R45-A92 PolarHBondContact NH1-O 3.11Å; L49-A92 HydrophobicContact CD1-CB 4.19Å; L49-A92 WeakPolarHBondContact CD1-O 3.26Å; I70-A92 HydrophobicContact CD1-CB 3.82Å; T88-A92 PolarHBondContact O-N 2.97Å; V89-A92 PolarHBondContact O-N 2.86Å; A92-L102 HydrophobicContact CB-CD1 4.09Å; A92-L102 HydrophobicContact CB-CD2 4.29Å
93I98.6Very high98.6Very high6 Ų640.3 Ų40.33%0.03124%0.244CC..Hα-helixtrans-102.26.9-174.467.9133.8000114.6A18 E19 L39 V89 R90 A91 K138 A140A18-I93 VanDerWaalsContact C-CD1 3.42Å; A18-I93 VanDerWaalsContact O-CD1 3.31Å; A18-I93 WeakPolarHBondContact O-CD1 3.3Å; E19-I93 HydrophobicContact CB-CD1 3.93Å; L39-I93 HydrophobicContact CD1-CG2 4.25Å; L39-I93 HydrophobicContact CD2-CG2 4.41Å; V89-I93 VanDerWaalsContact O-CG1 3.23Å; V89-I93 WeakPolarHBondContact O-CG1 3.25Å; V89-I93 PolarHBondContact O-N 3.5Å; V89-I93 VanDerWaalsContact O-N 3.13Å; R90-I93 PolarHBondContact O-N 2.71Å; A91-I93 VanDerWaalsContact C-N 3.35Å; A91-I93 PolarHBondContact O-N 2.89Å; I93-K138 HydrophobicContact CD1-CD 4.39Å; I93-K138 PolarHBondContact O-NZ 2.91Å; I93-A140 HydrophobicContact CB-CB 4.36Å; I93-A140 HydrophobicContact CG2-CB 3.47Å; I93-A140 VanDerWaalsContact CG2-CB 3.47Å
94A98.5Very high98.6Very high40 Ų4042.5 Ų42.533%0.33124%0.243SC..SBendtrans-62.1148174.400000111.4R45 R90 G96 A97R45-A94 PolarHBondContact NH1-O 3.34Å; R90-A94 PolarHBondContact O-N 2.89Å; R90-A94 VanDerWaalsContact O-N 3.11Å; A94-G96 PolarHBondContact O-N 3.34Å; A94-A97 HydrophobicContact CB-CB 4.18Å; A94-A97 WeakPolarHBondContact O-CB 3.47Å; A94-A97 PolarHBondContact O-N 3.49Å; A94-A97 VanDerWaalsContact O-N 3.11Å
95D97.5Very high98.6Very high126 Ų12647 Ų4767%0.67427%0.273SS*.THydrogen-bonded Turntrans-63.7-29.2-172.9-66.8-43.7000113.6K138D95-K138 WeakPolarHBondContact OD1-CE 3.16Å; D95-K138 IonicContact OD1-NZ 2.66Å; D95-K138 PolarHBondContact OD1-NZ 3.34Å; D95-K138 IonicContact OD2-NZ 3.02Å; D95-K138 PolarHBondContact OD2-NZ 3.38Å
96G97.9Very high98.6Very high68 Ų6846.5 Ų46.570%0.70128%0.275SS*.THydrogen-bonded Turntrans-10820175.500000114.3A94 K98A94-G96 PolarHBondContact O-N 3.34Å; G96-K98 PolarHBondContact O-N 2.87Å
97A98.5Very high98.6Very high3 Ų349.5 Ų49.53%0.02529%0.289CS..  trans-55.9131.6-175.900000110.9Q48 L49 A91 A94 D101Q48-A97 PolarHBondContact NE2-O 3.46Å; L49-A97 HydrophobicContact CD2-CB 3.68Å; A91-A97 VanDerWaalsContact O-CB 3.27Å; A91-A97 WeakPolarHBondContact O-CB 3.27Å; A94-A97 HydrophobicContact CB-CB 4.18Å; A94-A97 WeakPolarHBondContact O-CB 3.47Å; A94-A97 PolarHBondContact O-N 3.49Å; A94-A97 VanDerWaalsContact O-N 3.11Å; A97-D101 WeakPolarHBondContact CA-OD2 3.28Å
98K98.7Very high98.6Very high115 Ų11547.2 Ų47.250%0.528%0.275SS..  trans-121.9160.6-179.453.3175.8176178.70109.9G96 S100 D101G96-K98 PolarHBondContact O-N 2.87Å; K98-S100 VanDerWaalsContact CD-OG 3.25Å; K98-S100 WeakPolarHBondContact CD-OG 3.43Å; K98-S100 WeakPolarHBondContact CE-OG 3.4Å; K98-S100 WeakPolarHBondContact CG-OG 3.49Å; K98-S100 PolarHBondContact O-N 2.74Å; K98-S100 VanDerWaalsContact O-N 3.1Å; K98-D101 WeakPolarHBondContact CE-OD1 3.35Å; K98-D101 VanDerWaalsContact CG-CG 3.45Å; K98-D101 VanDerWaalsContact CG-OD1 3.3Å; K98-D101 WeakPolarHBondContact CG-OD1 3.47Å; K98-D101 WeakPolarHBondContact CG-OD2 3.5Å; K98-D101 PolarHBondContact N-OD2 2.88Å; K98-D101 WeakPolarHBondContact O-CB 3.4Å; K98-D101 PolarHBondContact O-N 3.09Å
99P98.8Very high98.6Very high45 Ų4549.9 Ų49.929%0.29229%0.286SS..G310 helixtrans-53.3-36.9-178.4-28.734.8000113.8Q48 D50 D101 L102 R104Q48-P99 WeakPolarHBondContact O-CD 3.2Å; D50-P99 HydrophobicContact CB-CB 4.07Å; D50-P99 HydrophobicContact CB-CG 3.77Å; P99-D101 PolarHBondContact O-N 3.11Å; P99-D101 VanDerWaalsContact O-N 3.16Å; P99-L102 PolarHBondContact O-N 2.89Å; P99-R104 VanDerWaalsContact CA-NH2 3.35Å; P99-R104 PolarHBondContact O-NH1 3.23Å; P99-R104 PolarHBondContact O-NH2 2.77Å
100S98.7Very high98.6Very high73 Ų7349.9 Ų49.951%0.5129%0.286SS..G310 helixtrans-67.1-12.3-179.262.40000115A73 K98 L102A73-S100 WeakPolarHBondContact CB-O 3.41Å; K98-S100 VanDerWaalsContact CD-OG 3.25Å; K98-S100 WeakPolarHBondContact CD-OG 3.43Å; K98-S100 WeakPolarHBondContact CE-OG 3.4Å; K98-S100 WeakPolarHBondContact CG-OG 3.49Å; K98-S100 PolarHBondContact O-N 2.74Å; K98-S100 VanDerWaalsContact O-N 3.1Å; S100-L102 PolarHBondContact O-N 3.17Å
101D98.8Very high98.6Very high45 Ų4546.7 Ų46.724%0.24128%0.275CS..G310 helixtrans-78.3-6.8179.7-56.4-23.1000112.1A73 A97 K98 P99A73-D101 WeakPolarHBondContact CB-O 3.38Å; A73-D101 PolarHBondContact N-O 3.33Å; A97-D101 WeakPolarHBondContact CA-OD2 3.28Å; K98-D101 WeakPolarHBondContact CE-OD1 3.35Å; K98-D101 VanDerWaalsContact CG-CG 3.45Å; K98-D101 VanDerWaalsContact CG-OD1 3.3Å; K98-D101 WeakPolarHBondContact CG-OD1 3.47Å; K98-D101 WeakPolarHBondContact CG-OD2 3.5Å; K98-D101 PolarHBondContact N-OD2 2.88Å; K98-D101 WeakPolarHBondContact O-CB 3.4Å; K98-D101 PolarHBondContact O-N 3.09Å; P99-D101 PolarHBondContact O-N 3.11Å; P99-D101 VanDerWaalsContact O-N 3.16Å
102L98.9Very high98.6Very high3 Ų349 Ų492%0.01628%0.278CS..EExtended strand (participates in β ladder)trans-127.9131.4-176.3-58.8174000110.9L49 I70 E71 A91 A92 P99 S100 R104L49-L102 HydrophobicContact CD1-CD1 3.98Å; L49-L102 HydrophobicContact CD2-CD1 4.13Å; L49-L102 HydrophobicContact CG-CD1 4.47Å; I70-L102 HydrophobicContact CB-CB 4.44Å; I70-L102 HydrophobicContact CB-CD1 4.39Å; I70-L102 HydrophobicContact CB-CD2 4.48Å; I70-L102 HydrophobicContact CD1-CD1 3.94Å; I70-L102 HydrophobicContact CD1-CD2 4.12Å; I70-L102 HydrophobicContact CG2-CD1 4.22Å; E71-L102 CarbonylContact O-C 3.6Å; E71-L102 VanDerWaalsContact O-CA 3.27Å; E71-L102 WeakPolarHBondContact O-CA 3.3Å; A91-L102 HydrophobicContact CB-CD2 3.98Å; A92-L102 HydrophobicContact CB-CD1 4.09Å; A92-L102 HydrophobicContact CB-CD2 4.29Å; P99-L102 PolarHBondContact O-N 2.89Å; S100-L102 PolarHBondContact O-N 3.17Å; L102-R104 PolarHBondContact O-NH1 3.39Å
103N98.7Very high98.6Very high81 Ų8149.1 Ų49.143%0.43328%0.279SS..EExtended strand (participates in β ladder)trans-79153163.6-69.5-40.4000110.3I70 E71I70-N103 WeakPolarHBondContact CA-O 3.17Å; E71-N103 HydrophobicContact CB-CB 4.37Å; E71-N103 PolarHBondContact N-O 3.26Å; E71-N103 PolarHBondContact O-N 2.99Å
104R98.2Very high98.5Very high90 Ų9052.4 Ų52.434%0.3430%0.295SS..EExtended strand (participates in β ladder)trans-136131.6167.9-53.495.1176.2152.13.8109.3L49 V68 I70 P99 L102L49-R104 PolarHBondContact O-NH2 3.33Å; V68-R104 HydrophobicContact CG2-CB 4.43Å; V68-R104 HydrophobicContact CG2-CG 3.89Å; I70-R104 HydrophobicContact CG2-CG 4.43Å; P99-R104 VanDerWaalsContact CA-NH2 3.35Å; P99-R104 PolarHBondContact O-NH1 3.23Å; P99-R104 PolarHBondContact O-NH2 2.77Å; L102-R104 PolarHBondContact O-NH1 3.39Å
105P98.3Very high98.4Very high107 Ų10754.6 Ų54.670%0.69531%0.313SS*.EExtended strand (participates in β ladder)cis-72.2-178.9-2.534.1-37.3000112.6T69T69-P105 CarbonylContact O-C 3.49Å; T69-P105 WeakPolarHBondContact OG1-CB 3.45Å
106G98.5Very high98.3Very high13 Ų1350.6 Ų50.613%0.13430%0.301CS..EExtended strand (participates in β ladder)trans-165.4-160.7173.500000113.2T69 I70T69-G106 WeakPolarHBondContact CB-O 3.31Å; T69-G106 PolarHBondContact O-N 2.95Å; T69-G106 PolarHBondContact OG1-N 3.3Å; T69-G106 PolarHBondContact OG1-O 3.48Å; I70-G106 CarbonylContact O-C 3.47Å; I70-G106 WeakPolarHBondContact O-CA 3.32Å
107H98.7Very high98.2Very high81 Ų8147.6 Ų47.638%0.37527%0.27SS..EExtended strand (participates in β ladder)trans-113.84.3-168.4-58.595.5000115I70 E71 T78I70-H107 PolarHBondContact O-N 3.32Å; I70-H107 VanDerWaalsContact O-N 3.09Å; E71-H107 IonicContact OE2-CE1 3.47Å; E71-H107 PolarHBondContact OE2-CE1 2.78Å; E71-H107 IonicContact OE2-CG 3.93Å; E71-H107 IonicContact OE2-ND1 2.76Å; E71-H107 PolarHBondContact OE2-ND1 3.35Å; T78-H107 PolarHBondContact O-CE1 3.44Å; T78-H107 PolarHBondContact O-ND1 2.87Å; T78-H107 VanDerWaalsContact O-ND1 3.12Å
108V98.8Very high98.2Very high1 Ų147.7 Ų47.71%0.00627%0.271CS..EExtended strand (participates in β ladder)trans-111.1140.6167.4175.80000108.4L39 T69 I70 R85 T88 V89 P110L39-V108 HydrophobicContact CB-CG1 3.83Å; T69-V108 WeakPolarHBondContact CA-O 3.25Å; T69-V108 WeakPolarHBondContact CB-O 3.26Å; I70-V108 HydrophobicContact CG1-CB 4.07Å; I70-V108 HydrophobicContact CG1-CG1 4.32Å; I70-V108 PolarHBondContact N-O 2.86Å; I70-V108 PolarHBondContact O-N 3.2Å; I70-V108 VanDerWaalsContact O-N 3.08Å; R85-V108 HydrophobicContact CB-CG2 3.96Å; R85-V108 HydrophobicContact CG-CG2 4.04Å; T88-V108 HydrophobicContact CG2-CB 3.85Å; T88-V108 HydrophobicContact CG2-CG2 3.72Å; V89-V108 HydrophobicContact CG2-CG1 4.18Å; V108-P110 WeakPolarHBondContact O-CD 3.39Å
109F98.9Very high98.1Very high56 Ų5645.2 Ų45.225%0.24626%0.262CS..EExtended strand (participates in β ladder)trans-111.395.9-171.7-61.8-100.4000110.3I36 V37 C38 L39 F66 T69 L111I36-F109 HydrophobicContact CG2-CD1 4.3Å; I36-F109 HydrophobicContact CG2-CD2 3.9Å; I36-F109 HydrophobicContact CG2-CE1 4.49Å; I36-F109 HydrophobicContact CG2-CE2 4.13Å; I36-F109 HydrophobicContact CG2-CG 4.02Å; I36-F109 HydrophobicContact CG2-CZ 4.42Å; V37-F109 PolarHBondContact O-N 2.98Å; C38-F109 CarbonylContact C-O 3.49Å; C38-F109 WeakPolarHBondContact CA-O 3.42Å; C38-F109 WeakPolarHBondContact CB-O 3.46Å; L39-F109 PolarHBondContact N-O 3.3Å; F66-F109 HydrophobicContact CD1-CB 4.25Å; F66-F109 HydrophobicContact CE1-CB 4.11Å; F66-F109 HydrophobicContact CE1-CD1 4.49Å; T69-F109 HydrophobicContact CG2-CD1 3.31Å; T69-F109 HydrophobicContact CG2-CE1 3.43Å; T69-F109 VanDerWaalsContact CG2-CE1 3.43Å; T69-F109 HydrophobicContact CG2-CG 4.01Å; T69-F109 HydrophobicContact CG2-CZ 4.22Å; F109-L111 PolarHBondContact O-N 2.83Å
110P98.9Very high98Very high0 Ų047 Ų470%027%0.273CS..EExtended strand (participates in β ladder)trans-70.8137.5178.9-13.828.9000111.3L39 I41 L51 T67 I70 V108L39-P110 CarbonylContact O-C 3.47Å; L39-P110 WeakPolarHBondContact O-CA 3.34Å; I41-P110 HydrophobicContact CD1-CB 4.02Å; I41-P110 HydrophobicContact CG1-CB 4.44Å; L51-P110 HydrophobicContact CD1-CB 4.34Å; L51-P110 HydrophobicContact CD1-CG 4.21Å; T67-P110 HydrophobicContact CG2-CB 4.36Å; T67-P110 PolarHBondContact N-O 2.94Å; T67-P110 VanDerWaalsContact OG1-CB 3.28Å; T67-P110 WeakPolarHBondContact OG1-CB 3.36Å; T67-P110 WeakPolarHBondContact OG1-CD 3.26Å; T67-P110 WeakPolarHBondContact OG1-CG 3.28Å; T67-P110 PolarHBondContact OG1-O 3.32Å; I70-P110 HydrophobicContact CB-CG 4.39Å; I70-P110 HydrophobicContact CD1-CG 3.62Å; I70-P110 HydrophobicContact CG1-CG 3.65Å; I70-P110 HydrophobicContact CG2-CG 3.92Å; V108-P110 WeakPolarHBondContact O-CD 3.39Å
111L98.9Very high97.9Very high4 Ų444.9 Ų44.92%0.02125%0.253CS..EExtended strand (participates in β ladder)trans-114.2126.4174.9-65.6-179.4000109.1C38 L39 C40 I41 T64 G65 F66 F109 T125 L143C38-L111 HydrophobicContact CB-CD1 3.6Å; C38-L111 HydrophobicContact CB-CG 3.87Å; L39-L111 PolarHBondContact O-N 2.96Å; C40-L111 WeakPolarHBondContact CA-O 3.31Å; I41-L111 PolarHBondContact N-O 3.01Å; T64-L111 HydrophobicContact CG2-CD1 4.26Å; T64-L111 HydrophobicContact CG2-CD2 3.67Å; G65-L111 WeakPolarHBondContact O-CA 3.48Å; F66-L111 HydrophobicContact CB-CD2 4.31Å; F66-L111 HydrophobicContact CD1-CD2 3.35Å; F66-L111 HydrophobicContact CD1-CG 4.5Å; F66-L111 HydrophobicContact CD2-CD2 3.97Å; F66-L111 HydrophobicContact CE1-CD2 3.48Å; F66-L111 VanDerWaalsContact CE1-CD2 3.48Å; F66-L111 HydrophobicContact CE1-CG 4.42Å; F66-L111 HydrophobicContact CE2-CD2 4.08Å; F66-L111 HydrophobicContact CG-CD2 3.61Å; F66-L111 HydrophobicContact CZ-CD2 3.85Å; F109-L111 PolarHBondContact O-N 2.83Å; L111-T125 HydrophobicContact CB-CG2 3.65Å; L111-T125 HydrophobicContact CD1-CG2 4.46Å; L111-L143 HydrophobicContact CD1-CD1 4.28Å; L111-L143 HydrophobicContact CD1-CD2 4.34Å
112R98.6Very high97.7Very high70 Ų7043.9 Ų43.926%0.26425%0.254SS..EExtended strand (participates in β ladder)trans-85.3112174-175.4-149.963.3128.8-0.7110.2E43 M53 G65E43-R112 HydrophobicContact CB-CG 4.42Å; E43-R112 WeakPolarHBondContact OE2-CD 3.31Å; E43-R112 WeakPolarHBondContact OE2-CG 3.41Å; M53-R112 HydrophobicContact SD-CB 4.34Å; G65-R112 PolarHBondContact O-N 2.85Å
113A98.6Very high97.7Very high4 Ų443.8 Ų43.83%0.03325%0.253CS..PPolyproline II helixtrans-68.5146.4170.500000111.9I41 T125 E126 I129I41-A113 PolarHBondContact O-N 3.3Å; A113-T125 HydrophobicContact CB-CG2 3.98Å; A113-E126 WeakPolarHBondContact CA-OE1 3.28Å; A113-E126 HydrophobicContact CB-CG 4.5Å; A113-I129 HydrophobicContact CB-CB 4.31Å; A113-I129 HydrophobicContact CB-CG1 3.5Å
114Q97.5Very high97.7Very high76 Ų7640.2 Ų40.236%0.35523%0.234SC..PPolyproline II helixtrans-71.6144.7170.7-61-160.822.900111.4G116 G117 T120 R121 E126Q114-G116 PolarHBondContact O-N 2.9Å; Q114-G117 PolarHBondContact O-N 2.88Å; Q114-T120 HydrophobicContact CB-CG2 4.28Å; Q114-R121 HydrophobicContact CG-CB 4.47Å; Q114-E126 PolarHBondContact N-OE1 2.87Å
115A95.7Very high97.7Very high86 Ų8636.1 Ų36.171%0.71122%0.219SC*.THydrogen-bonded Turntrans-59.6138.8168.700000109.3T120A115-T120 WeakPolarHBondContact O-CB 3.32Å; A115-T120 PolarHBondContact O-OG1 3.23Å
116G95.5Very high97.7Very high42 Ų4231.1 Ų31.143%0.43319%0.186SC..THydrogen-bonded Turntrans94.1-11.4-174.700000114.7Q114 T120 R180Q114-G116 PolarHBondContact O-N 2.9Å; G116-T120 WeakPolarHBondContact CA-OG1 3.39Å; G116-R180 PolarHBondContact O-NH1 3Å; G116-R180 PolarHBondContact O-NH2 3.05Å
117G97.1Very high97.7Very high4 Ų430.5 Ų30.54%0.04118%0.18CC..G310 helixtrans62.8-144.1174.100000112.8Q114 L119 T120 R121 E126Q114-G117 PolarHBondContact O-N 2.88Å; G117-L119 PolarHBondContact O-N 3.46Å; G117-L119 VanDerWaalsContact O-N 3.08Å; G117-T120 PolarHBondContact O-N 3.37Å; G117-R121 PolarHBondContact O-N 3.17Å; G117-R121 VanDerWaalsContact O-N 3.08Å; G117-E126 VanDerWaalsContact C-CB 3.5Å
118V97.8Very high97.7Very high6 Ų626.7 Ų26.74%0.03616%0.162CC..G310 helixtrans-62.8-20.3-174.7-65.40000113.7T120 R121 E126 A127 D130 I173 L176 V177V118-T120 PolarHBondContact O-N 3.39Å; V118-R121 WeakPolarHBondContact CA-O 3.44Å; V118-E126 HydrophobicContact CG1-CB 4.01Å; V118-A127 VanDerWaalsContact CG1-CA 3.42Å; V118-A127 HydrophobicContact CG1-CB 3.79Å; V118-D130 WeakPolarHBondContact CG2-OD2 3.11Å; V118-D130 PolarHBondContact N-OD2 3.39Å; V118-I173 HydrophobicContact CB-CG2 4.34Å; V118-I173 HydrophobicContact CG1-CG2 4.18Å; V118-L176 HydrophobicContact CG1-CD2 3.97Å; V118-L176 HydrophobicContact CG2-CD2 4.31Å; V118-L176 HydrophobicContact CG2-CG 3.99Å; V118-V177 HydrophobicContact CB-CG2 3.88Å; V118-V177 HydrophobicContact CG2-CG2 3.74Å
119L96.9Very high97.7Very high63 Ų6327.3 Ų27.333%0.3317%0.165SC..G310 helixtrans-72.4-15.3174.5-57.2-176.9000113.1G117 V177 R180 Q181 E184G117-L119 PolarHBondContact O-N 3.46Å; G117-L119 VanDerWaalsContact O-N 3.08Å; L119-V177 HydrophobicContact CD2-CB 4.5Å; L119-V177 HydrophobicContact CD2-CG1 3.98Å; L119-R180 HydrophobicContact CD1-CB 4.3Å; L119-R180 HydrophobicContact CD2-CB 4.23Å; L119-R180 HydrophobicContact CG-CB 4.39Å; L119-Q181 HydrophobicContact CD2-CG 3.85Å; L119-E184 VanDerWaalsContact CD1-OE2 3.24Å; L119-E184 WeakPolarHBondContact CD1-OE2 3.33Å
120T96.1Very high97.7Very high82 Ų8225.2 Ų25.250%0.50316%0.157SC..THydrogen-bonded Turntrans-107.4-40.2177.2-60.20000111.9Q114 A115 G116 G117 V118Q114-T120 HydrophobicContact CB-CG2 4.28Å; A115-T120 WeakPolarHBondContact O-CB 3.32Å; A115-T120 PolarHBondContact O-OG1 3.23Å; G116-T120 WeakPolarHBondContact CA-OG1 3.39Å; G117-T120 PolarHBondContact O-N 3.37Å; V118-T120 PolarHBondContact O-N 3.39Å
121R95.8Very high97.7Very high29 Ų2927.5 Ų27.511%0.10917%0.169CC..  trans-141.9116.2175.4176.6178-178.6-88.11.3109.4Y62 Q114 G117 V118 G123 E126Y62-R121 PolarHBondContact O-NE 2.87Å; Y62-R121 PolarHBondContact O-NH2 2.93Å; Q114-R121 HydrophobicContact CG-CB 4.47Å; G117-R121 PolarHBondContact O-N 3.17Å; G117-R121 VanDerWaalsContact O-N 3.08Å; V118-R121 WeakPolarHBondContact CA-O 3.44Å; R121-G123 PolarHBondContact O-N 2.91Å; R121-E126 HydrophobicContact CB-CG 4.07Å; R121-E126 WeakPolarHBondContact CD-OE2 3.31Å; R121-E126 WeakPolarHBondContact CG-OE2 3.46Å; R121-E126 IonicContact CZ-OE2 3.64Å; R121-E126 IonicContact NE-OE2 3.63Å; R121-E126 IonicContact NH1-OE1 3.94Å; R121-E126 IonicContact NH1-OE2 2.73Å; R121-E126 PolarHBondContact NH1-OE2 3.42Å; R121-E126 VanDerWaalsContact O-CB 3.28Å; R121-E126 WeakPolarHBondContact O-CB 3.38Å; R121-E126 WeakPolarHBondContact O-CG 3.43Å
122G96.4Very high97.7Very high24 Ų2427.7 Ų27.725%0.24717%0.17CC..  trans-75.956.4177.200000113.2R8 I173R8-G122 WeakPolarHBondContact CD-O 3.37Å; G122-I173 WeakPolarHBondContact O-CD1 3.45Å
123G97.7Very high97.6Very high0 Ų028.2 Ų28.20%018%0.18CC..SBendtrans-116.1160.7177.600000113.1R121 T125 E126 A127 I173R121-G123 PolarHBondContact O-N 2.91Å; G123-T125 PolarHBondContact O-N 3.24Å; G123-T125 VanDerWaalsContact O-N 3.17Å; G123-E126 PolarHBondContact O-N 3.33Å; G123-E126 VanDerWaalsContact O-N 3.09Å; G123-A127 PolarHBondContact O-N 2.8Å; G123-I173 VanDerWaalsContact C-CD1 3.43Å
124H98.7Very high97.5Very high6 Ų632.1 Ų32.13%0.02820%0.201CC..Hα-helixtrans-56.1-32.4178.8-65.6108.9000113.4V2 D4 E9 D13 T128 L143V2-H124 PolarHBondContact O-NE2 2.88Å; D4-H124 PolarHBondContact N-NE2 3.16Å; D4-H124 IonicContact OD1-CE1 3.69Å; E9-H124 IonicContact OE2-CE1 3.83Å; E9-H124 IonicContact OE2-ND1 3.51Å; E9-H124 PolarHBondContact OE2-ND1 3.17Å; D13-H124 HydrophobicContact CB-CB 4.43Å; D13-H124 IonicContact OD1-CD2 2.71Å; D13-H124 IonicContact OD1-CE1 3.76Å; D13-H124 IonicContact OD1-CG 3.95Å; D13-H124 IonicContact OD1-ND1 3.66Å; D13-H124 IonicContact OD1-NE2 3.13Å; D13-H124 VanDerWaalsContact OD2-CB 3.26Å; D13-H124 WeakPolarHBondContact OD2-CB 3.37Å; D13-H124 IonicContact OD2-CD2 3.92Å; D13-H124 IonicContact OD2-CG 3.94Å; D13-H124 IonicContact OD2-ND1 3.9Å; H124-T128 WeakPolarHBondContact O-CB 3.48Å; H124-T128 PolarHBondContact O-N 2.78Å; H124-T128 PolarHBondContact O-OG1 3.16Å; H124-L143 HydrophobicContact CB-CD2 3.9Å
125T98.7Very high97.5Very high5 Ų531.5 Ų31.53%0.03121%0.208CC..Hα-helixtrans-59.4-50.2174.8-48.10000112.1C40 L111 A113 G123 I129C40-T125 HydrophobicContact CB-CG2 4.27Å; L111-T125 HydrophobicContact CB-CG2 3.65Å; L111-T125 HydrophobicContact CD1-CG2 4.46Å; A113-T125 HydrophobicContact CB-CG2 3.98Å; G123-T125 PolarHBondContact O-N 3.24Å; G123-T125 VanDerWaalsContact O-N 3.17Å; T125-I129 PolarHBondContact O-N 3Å
126E98.6Very high97.6Very high2 Ų230.7 Ų30.71%0.00921%0.208CC..Hα-helixtrans-70.7-42.5179.2-76.171.1-146.100111.8A113 Q114 G117 V118 R121 G123 T128 I129 D130A113-E126 WeakPolarHBondContact CA-OE1 3.28Å; A113-E126 HydrophobicContact CB-CG 4.5Å; Q114-E126 PolarHBondContact N-OE1 2.87Å; G117-E126 VanDerWaalsContact C-CB 3.5Å; V118-E126 HydrophobicContact CG1-CB 4.01Å; R121-E126 HydrophobicContact CB-CG 4.07Å; R121-E126 WeakPolarHBondContact CD-OE2 3.31Å; R121-E126 WeakPolarHBondContact CG-OE2 3.46Å; R121-E126 IonicContact CZ-OE2 3.64Å; R121-E126 IonicContact NE-OE2 3.63Å; R121-E126 IonicContact NH1-OE1 3.94Å; R121-E126 IonicContact NH1-OE2 2.73Å; R121-E126 PolarHBondContact NH1-OE2 3.42Å; R121-E126 VanDerWaalsContact O-CB 3.28Å; R121-E126 WeakPolarHBondContact O-CB 3.38Å; R121-E126 WeakPolarHBondContact O-CG 3.43Å; G123-E126 PolarHBondContact O-N 3.33Å; G123-E126 VanDerWaalsContact O-N 3.09Å; E126-T128 PolarHBondContact O-N 2.72Å; E126-I129 PolarHBondContact O-N 3.39Å; E126-I129 VanDerWaalsContact O-N 3.13Å; E126-D130 PolarHBondContact O-N 2.84Å
127A98.7Very high97.7Very high0 Ų032.1 Ų32.10%020%0.203CC..Hα-helixtrans-57.9-39.3176.700000111.6V2 V118 G123 D130 L131 I173 L176V2-A127 HydrophobicContact CG1-CB 4.15Å; V118-A127 VanDerWaalsContact CG1-CA 3.42Å; V118-A127 HydrophobicContact CG1-CB 3.79Å; G123-A127 PolarHBondContact O-N 2.8Å; A127-D130 PolarHBondContact O-N 2.71Å; A127-L131 WeakPolarHBondContact O-CB 2.83Å; A127-L131 VanDerWaalsContact O-CG 3.23Å; A127-L131 WeakPolarHBondContact O-CG 3.47Å; A127-L131 PolarHBondContact O-N 3.06Å; A127-I173 HydrophobicContact CB-CD1 4.15Å; A127-I173 HydrophobicContact CB-CG1 3.99Å; A127-L176 HydrophobicContact CB-CD2 3.92Å
128T98.8Very high97.7Very high0 Ų034.7 Ų34.70%021%0.213CC..Hα-helixtrans-59-51.9174.5-63.20000111.4I15 C40 H124 E126 D130 L131 M132 G141I15-T128 WeakPolarHBondContact CD1-OG1 3.28Å; I15-T128 WeakPolarHBondContact CG1-OG1 3.42Å; I15-T128 HydrophobicContact CG2-CG2 4.01Å; C40-T128 HydrophobicContact CB-CG2 3.73Å; H124-T128 WeakPolarHBondContact O-CB 3.48Å; H124-T128 PolarHBondContact O-N 2.78Å; H124-T128 PolarHBondContact O-OG1 3.16Å; E126-T128 PolarHBondContact O-N 2.72Å; T128-D130 VanDerWaalsContact C-N 3.34Å; T128-D130 PolarHBondContact O-N 2.83Å; T128-L131 PolarHBondContact O-N 3.46Å; T128-M132 VanDerWaalsContact O-CG 3.26Å; T128-M132 WeakPolarHBondContact O-CG 3.27Å; T128-M132 PolarHBondContact O-N 2.89Å; T128-G141 VanDerWaalsContact CG2-CA 3.41Å
129I98.6Very high97.8Very high14 Ų1437.2 Ų37.27%0.07223%0.229CC..Hα-helixtrans-61.8-42.9-179.6-65.8-56.7000111.8C40 T42 A113 T125 E126 M132 T133 P139C40-I129 HydrophobicContact CB-CD1 4.01Å; C40-I129 HydrophobicContact CB-CG1 4.29Å; T42-I129 HydrophobicContact CG2-CG2 4.37Å; A113-I129 HydrophobicContact CB-CB 4.31Å; A113-I129 HydrophobicContact CB-CG1 3.5Å; T125-I129 PolarHBondContact O-N 3Å; E126-I129 PolarHBondContact O-N 3.39Å; E126-I129 VanDerWaalsContact O-N 3.13Å; I129-M132 PolarHBondContact O-N 3.1Å; I129-T133 WeakPolarHBondContact O-CB 3.37Å; I129-T133 PolarHBondContact O-N 3.3Å; I129-T133 PolarHBondContact O-OG1 3.44Å; I129-P139 VanDerWaalsContact CD1-O 3.26Å; I129-P139 WeakPolarHBondContact CD1-O 3.35Å; I129-P139 HydrophobicContact CG2-CB 4.28Å
130D98.4Very high97.8Very high13 Ų1334.4 Ų34.47%0.0722%0.215CC..Hα-helixtrans-64.8-45.9-179.8-76.1-11.8000111.4V118 E126 A127 T128 M132 T133 L134 L176 R180V118-D130 WeakPolarHBondContact CG2-OD2 3.11Å; V118-D130 PolarHBondContact N-OD2 3.39Å; E126-D130 PolarHBondContact O-N 2.84Å; A127-D130 PolarHBondContact O-N 2.71Å; T128-D130 VanDerWaalsContact C-N 3.34Å; T128-D130 PolarHBondContact O-N 2.83Å; D130-M132 VanDerWaalsContact C-N 3.34Å; D130-M132 PolarHBondContact O-N 3.5Å; D130-T133 PolarHBondContact O-N 2.85Å; D130-L134 WeakPolarHBondContact O-CB 3.28Å; D130-L134 VanDerWaalsContact O-CG 3.23Å; D130-L134 WeakPolarHBondContact O-CG 3.43Å; D130-L134 PolarHBondContact O-N 2.96Å; D130-L176 HydrophobicContact CB-CD2 4.07Å; D130-R180 IonicContact OD1-CZ 2.69Å; D130-R180 IonicContact OD1-NH1 3.61Å; D130-R180 PolarHBondContact OD1-NH1 2.9Å; D130-R180 VanDerWaalsContact OD1-NH1 3.13Å; D130-R180 WeakPolarHBondContact OD2-CD 3.21Å; D130-R180 IonicContact OD2-CZ 3.38Å; D130-R180 IonicContact OD2-NE 3.77Å; D130-R180 IonicContact OD2-NH1 3.29Å; D130-R180 PolarHBondContact OD2-NH1 3.2Å
131L98.5Very high98Very high47 Ų4730.5 Ų30.525%0.24619%0.191CC..Hα-helixtrans-60.6-42.2176.4-73.2171.9000112.1V2 A127 T128 A135 L176V2-L131 HydrophobicContact CG2-CD1 3.59Å; A127-L131 WeakPolarHBondContact O-CB 2.83Å; A127-L131 VanDerWaalsContact O-CG 3.23Å; A127-L131 WeakPolarHBondContact O-CG 3.47Å; A127-L131 PolarHBondContact O-N 3.06Å; T128-L131 PolarHBondContact O-N 3.46Å; L131-A135 VanDerWaalsContact O-CB 3.27Å; L131-A135 WeakPolarHBondContact O-CB 3.45Å; L131-A135 PolarHBondContact O-N 3.45Å; L131-L176 HydrophobicContact CD2-CD1 4.1Å; L131-L176 HydrophobicContact CD2-CD2 4.27Å; L131-L176 HydrophobicContact CG-CD2 3.99Å
132M98.3Very high98.1Very high9 Ų929.1 Ų29.14%0.04419%0.186CC..Hα-helixtrans-62.6-44.5176.4-65.2-42120.300111.9I15 P17 T128 I129 D130 A135 G136 F137 K138 A140I15-M132 HydrophobicContact CG2-CE 3.57Å; P17-M132 WeakPolarHBondContact CA-SD 3.47Å; P17-M132 HydrophobicContact CB-SD 3.56Å; P17-M132 VanDerWaalsContact CB-SD 3.56Å; P17-M132 HydrophobicContact CG-CE 4.36Å; P17-M132 HydrophobicContact CG-SD 3.78Å; T128-M132 VanDerWaalsContact O-CG 3.26Å; T128-M132 WeakPolarHBondContact O-CG 3.27Å; T128-M132 PolarHBondContact O-N 2.89Å; I129-M132 PolarHBondContact O-N 3.1Å; D130-M132 VanDerWaalsContact C-N 3.34Å; D130-M132 PolarHBondContact O-N 3.5Å; M132-A135 PolarHBondContact O-N 3.3Å; M132-G136 PolarHBondContact O-N 3.36Å; M132-F137 HydrophobicContact CB-CB 4.32Å; M132-F137 PolarHBondContact O-N 3.48Å; M132-F137 HydrophobicContact SD-CD2 4.15Å; M132-K138 WeakPolarHBondContact CB-O 3.47Å; M132-A140 WeakPolarHBondContact CG-O 3.34Å
133T97.2Very high98.2Very high80 Ų8028.2 Ų28.249%0.49118%0.175SC..Hα-helixtrans-64.6-46.2179.9-55.40000111.1I129 D130 A135 G136I129-T133 WeakPolarHBondContact O-CB 3.37Å; I129-T133 PolarHBondContact O-N 3.3Å; I129-T133 PolarHBondContact O-OG1 3.44Å; D130-T133 PolarHBondContact O-N 2.85Å; T133-A135 VanDerWaalsContact C-N 3.28Å; T133-A135 PolarHBondContact O-N 3.49Å; T133-G136 PolarHBondContact O-N 2.82Å; T133-G136 VanDerWaalsContact O-N 3.11Å
134L97Very high98.3Very high87 Ų8728.2 Ų28.246%0.45518%0.175SC..Hα-helixtrans-62.9-33.5178-72.5173.3000112.6D130 G136 L176 Y179D130-L134 WeakPolarHBondContact O-CB 3.28Å; D130-L134 VanDerWaalsContact O-CG 3.23Å; D130-L134 WeakPolarHBondContact O-CG 3.43Å; D130-L134 PolarHBondContact O-N 2.96Å; L134-G136 VanDerWaalsContact C-N 3.29Å; L134-G136 PolarHBondContact O-N 3.4Å; L134-L176 HydrophobicContact CD1-CD1 3.67Å; L134-Y179 HydrophobicContact CD1-CD1 3.98Å; L134-Y179 HydrophobicContact CD1-CE1 3.88Å; L134-Y179 HydrophobicContact CD2-CE1 3.89Å
135A97.3Very high98.3Very high63 Ų6329.9 Ų29.952%0.52118%0.183SC..THydrogen-bonded Turntrans-80-5.717700000113.9L131 M132 T133 F137L131-A135 VanDerWaalsContact O-CB 3.27Å; L131-A135 WeakPolarHBondContact O-CB 3.45Å; L131-A135 PolarHBondContact O-N 3.45Å; M132-A135 PolarHBondContact O-N 3.3Å; T133-A135 VanDerWaalsContact C-N 3.28Å; T133-A135 PolarHBondContact O-N 3.49Å; A135-F137 HydrophobicContact CB-CD2 3.59Å; A135-F137 HydrophobicContact CB-CE2 3.76Å
136G97.4Very high98.3Very high69 Ų6930 Ų3071%0.71118%0.184SC*.THydrogen-bonded Turntrans78.816.5-178.500000114.7M132 T133 L134M132-G136 PolarHBondContact O-N 3.36Å; T133-G136 PolarHBondContact O-N 2.82Å; T133-G136 VanDerWaalsContact O-N 3.11Å; L134-G136 VanDerWaalsContact C-N 3.29Å; L134-G136 PolarHBondContact O-N 3.4Å
137F98.1Very high98.3Very high72 Ų7231.5 Ų31.532%0.31619%0.193SC..SBendtrans-83.7170.6171.1-64.6-56.1000111.1P17 E19 T20 M132 A135P17-F137 HydrophobicContact CB-CD1 4.46Å; P17-F137 HydrophobicContact CB-CD2 3.73Å; P17-F137 HydrophobicContact CB-CE2 3.93Å; P17-F137 HydrophobicContact CB-CG 4.02Å; P17-F137 HydrophobicContact CB-CZ 4.37Å; P17-F137 HydrophobicContact CG-CD2 3.72Å; P17-F137 HydrophobicContact CG-CE2 3.49Å; P17-F137 VanDerWaalsContact CG-CE2 3.49Å; P17-F137 HydrophobicContact CG-CG 4.47Å; P17-F137 HydrophobicContact CG-CZ 4.08Å; E19-F137 HydrophobicContact CG-CB 4.48Å; E19-F137 HydrophobicContact CG-CD1 3.84Å; E19-F137 HydrophobicContact CG-CE1 4.47Å; E19-F137 HydrophobicContact CG-CG 4.41Å; E19-F137 WeakPolarHBondContact OE1-CA 3.17Å; E19-F137 WeakPolarHBondContact OE1-CB 3.34Å; E19-F137 WeakPolarHBondContact OE2-CD1 3.49Å; T20-F137 HydrophobicContact CG2-CE1 4.09Å; M132-F137 HydrophobicContact CB-CB 4.32Å; M132-F137 PolarHBondContact O-N 3.48Å; M132-F137 HydrophobicContact SD-CD2 4.15Å; A135-F137 HydrophobicContact CB-CD2 3.59Å; A135-F137 HydrophobicContact CB-CE2 3.76Å
138K97.9Very high98.3Very high58 Ų5833.5 Ų33.525%0.25220%0.204SC..  trans-56.1144.4165.2-63.5-174.7-170-162.10109.2E19 I93 D95 M132 A140E19-K138 WeakPolarHBondContact OE1-CG 3.43Å; E19-K138 PolarHBondContact OE1-N 2.93Å; I93-K138 HydrophobicContact CD1-CD 4.39Å; I93-K138 PolarHBondContact O-NZ 2.91Å; D95-K138 WeakPolarHBondContact OD1-CE 3.16Å; D95-K138 IonicContact OD1-NZ 2.66Å; D95-K138 PolarHBondContact OD1-NZ 3.34Å; D95-K138 IonicContact OD2-NZ 3.02Å; D95-K138 PolarHBondContact OD2-NZ 3.38Å; M132-K138 WeakPolarHBondContact CB-O 3.47Å; K138-A140 PolarHBondContact O-N 2.9Å
139P97.9Very high98.1Very high58 Ų5841.7 Ų41.738%0.37725%0.248SC..SBendtrans-75.265179.333.6-37.3000110.5T42 I129T42-P139 HydrophobicContact CG2-CB 3.77Å; T42-P139 HydrophobicContact CG2-CG 3.97Å; I129-P139 VanDerWaalsContact CD1-O 3.26Å; I129-P139 WeakPolarHBondContact CD1-O 3.35Å; I129-P139 HydrophobicContact CG2-CB 4.28Å
140A98.8Very high98.1Very high5 Ų546.8 Ų46.84%0.04128%0.275CS..EExtended strand (participates in β ladder)trans-154.1130176.500000109.9A18 C40 I41 I93 M132 K138A18-A140 VanDerWaalsContact CA-O 3.23Å; A18-A140 WeakPolarHBondContact CA-O 3.49Å; A18-A140 PolarHBondContact N-O 2.9Å; C40-A140 WeakPolarHBondContact O-CA 3.34Å; I41-A140 HydrophobicContact CG2-CB 4.36Å; I93-A140 HydrophobicContact CB-CB 4.36Å; I93-A140 HydrophobicContact CG2-CB 3.47Å; I93-A140 VanDerWaalsContact CG2-CB 3.47Å; M132-A140 WeakPolarHBondContact CG-O 3.34Å; K138-A140 PolarHBondContact O-N 2.9Å
141G98.9Very high98Very high0 Ų049 Ų490%030%0.3CS..EExtended strand (participates in β ladder)trans-142.8155.7-17900000111.4F16 C40 T128F16-G141 WeakPolarHBondContact O-CA 3.41Å; C40-G141 PolarHBondContact N-O 2.7Å; C40-G141 PolarHBondContact O-N 2.73Å; T128-G141 VanDerWaalsContact CG2-CA 3.41Å
142V98.9Very high98Very high0 Ų050 Ų500%031%0.309CS..EExtended strand (participates in β ladder)trans-100.3134.6176.5170.80000108.9I15 F16 A18 M21 M26 V37 C38 L39 V89I15-V142 WeakPolarHBondContact CA-O 3.33Å; F16-V142 PolarHBondContact N-O 3.04Å; F16-V142 PolarHBondContact O-N 2.94Å; A18-V142 HydrophobicContact CB-CG2 3.76Å; M21-V142 HydrophobicContact CE-CB 4.39Å; M21-V142 HydrophobicContact CE-CG1 3.86Å; M21-V142 HydrophobicContact SD-CB 3.66Å; M21-V142 HydrophobicContact SD-CG1 3.69Å; M21-V142 HydrophobicContact SD-CG2 3.86Å; M26-V142 HydrophobicContact CE-CG1 4.45Å; V37-V142 HydrophobicContact CG1-CG1 3.34Å; C38-V142 VanDerWaalsContact O-CA 3.28Å; C38-V142 WeakPolarHBondContact O-CA 3.44Å; L39-V142 HydrophobicContact CD1-CG2 4.14Å; V89-V142 HydrophobicContact CG1-CG2 3.97Å; V89-V142 HydrophobicContact CG2-CG2 3.82Å
143L98.7Very high98Very high4 Ų451.6 Ų51.62%0.02132%0.317CS..EExtended strand (participates in β ladder)trans-128.6156.117569.874.3000112D13 M14 I15 C38 C40 L111 H124D13-L143 WeakPolarHBondContact OD2-CD1 3.47Å; M14-L143 WeakPolarHBondContact O-CA 3.22Å; I15-L143 HydrophobicContact CG1-CB 3.83Å; C38-L143 HydrophobicContact CB-CD1 3.64Å; C38-L143 HydrophobicContact CB-CG 4.04Å; C38-L143 PolarHBondContact N-O 3.13Å; C38-L143 PolarHBondContact O-N 2.92Å; C40-L143 WeakPolarHBondContact SG-CD2 3.46Å; L111-L143 HydrophobicContact CD1-CD1 4.28Å; L111-L143 HydrophobicContact CD1-CD2 4.34Å; H124-L143 HydrophobicContact CB-CD2 3.9Å
144C98.7Very high98Very high0 Ų047.8 Ų47.80%029%0.293CS..EExtended strand (participates in β ladder)trans-162.2136.3169.9-1620000108.4M14 T29 V37M14-C144 PolarHBondContact N-O 3.35Å; M14-C144 PolarHBondContact O-N 3.21Å; T29-C144 HydrophobicContact CG2-CB 3.21Å; V37-C144 HydrophobicContact CG2-CB 4.43Å
145E98.6Very high98.1Very high42 Ų4248.1 Ų48.120%0.19629%0.288CS..EExtended strand (participates in β ladder)trans-71.6130.7-176.6-46.685.9165.800109.9D13 G33 S34 T147 M153D13-E145 WeakPolarHBondContact OD1-CA 3.49Å; D13-E145 WeakPolarHBondContact OD1-CG 3.44Å; G33-E145 CarbonylContact C-O 3.56Å; G33-E145 WeakPolarHBondContact CA-O 3.32Å; S34-E145 WeakPolarHBondContact CB-OE2 3.43Å; S34-E145 PolarHBondContact N-O 3.46Å; S34-E145 PolarHBondContact OG-OE2 2.9Å; E145-T147 PolarHBondContact O-OG1 3.17Å; E145-M153 HydrophobicContact CB-CE 3.38Å; E145-M153 HydrophobicContact CG-CE 4.25Å
146L98.7Very high98.1Very high7 Ų746.6 Ų46.64%0.03728%0.276CS..BIsolated β-bridgetrans-70.9130.4177.9-17571.4000110.3M1 G12 M14 H32 A154 F162M1-L146 HydrophobicContact CE-CB 4.27Å; M1-L146 HydrophobicContact CE-CD2 3.82Å; M1-L146 HydrophobicContact CE-CG 4.45Å; G12-L146 VanDerWaalsContact O-CB 3.28Å; G12-L146 WeakPolarHBondContact O-CB 3.24Å; G12-L146 PolarHBondContact O-N 3.19Å; M14-L146 HydrophobicContact CE-CD1 4.05Å; M14-L146 HydrophobicContact SD-CD1 4.3Å; H32-L146 HydrophobicContact CB-CD1 3.99Å; H32-L146 WeakPolarHBondContact O-CD1 3.49Å; L146-A154 HydrophobicContact CB-CB 3.94Å; L146-A154 HydrophobicContact CD2-CB 3.55Å; L146-A154 HydrophobicContact CG-CB 3.61Å; L146-A154 WeakPolarHBondContact O-CB 3.27Å; L146-A154 PolarHBondContact O-N 3.34Å; L146-A154 VanDerWaalsContact O-N 3.08Å; L146-F162 HydrophobicContact CD1-CD1 4.07Å; L146-F162 HydrophobicContact CD1-CD2 3.75Å; L146-F162 HydrophobicContact CD1-CE1 4.09Å; L146-F162 HydrophobicContact CD1-CE2 3.78Å; L146-F162 HydrophobicContact CD1-CG 3.9Å; L146-F162 HydrophobicContact CD1-CZ 3.95Å; L146-F162 HydrophobicContact CD2-CB 3.7Å; L146-F162 HydrophobicContact CD2-CD1 4.17Å; L146-F162 HydrophobicContact CD2-CD2 4.24Å; L146-F162 HydrophobicContact CD2-CG 3.77Å
147T98.6Very high98.1Very high33 Ų3347.4 Ų47.420%0.20227%0.269CS..BIsolated β-bridgetrans-122.3137.8-175.6-480000110.5H32 S34 E145 T152 M153H32-T147 PolarHBondContact O-N 2.92Å; S34-T147 WeakPolarHBondContact CA-OG1 3.49Å; S34-T147 PolarHBondContact N-OG1 3.24Å; E145-T147 PolarHBondContact O-OG1 3.17Å; T147-T152 WeakPolarHBondContact CG2-O 3.03Å; T147-M153 HydrophobicContact CG2-SD 4.37Å
148N98.2Very high98.1Very high43 Ų4347.7 Ų47.723%0.2327%0.271CS..  trans-74.6155.1173.1-64-34.1000110.7D150 G151 T152 M153N148-D150 WeakPolarHBondContact CB-OD1 3.32Å; N148-D150 PolarHBondContact O-N 3.21Å; N148-D150 VanDerWaalsContact O-N 3.1Å; N148-G151 PolarHBondContact O-N 3.34Å; N148-T152 WeakPolarHBondContact CB-O 3.29Å; N148-T152 PolarHBondContact N-O 2.84Å; N148-T152 PolarHBondContact ND2-OG1 2.86Å; N148-M153 PolarHBondContact ND2-O 2.85Å
149D96.5Very high98.1Very high172 Ų17244.9 Ų44.992%0.9226%0.259SS*.THydrogen-bonded Turntrans-62.8-19.9-179.3-72.8-18.2000113.6G151D149-G151 VanDerWaalsContact C-N 3.27Å
150D97.6Very high98.2Very high121 Ų12146 Ų4665%0.64726%0.261SS*.THydrogen-bonded Turntrans-840.4174.972.9-6.3000113.6N148 T152N148-D150 WeakPolarHBondContact CB-OD1 3.32Å; N148-D150 PolarHBondContact O-N 3.21Å; N148-D150 VanDerWaalsContact O-N 3.1Å; D150-T152 VanDerWaalsContact C-N 3.35Å; D150-T152 WeakPolarHBondContact OD1-CB 3.27Å; D150-T152 WeakPolarHBondContact OD1-CG2 3.09Å; D150-T152 PolarHBondContact OD1-N 3.05Å; D150-T152 PolarHBondContact OD1-OG1 2.97Å
151G96.9Very high98.1Very high58 Ų5852.6 Ų52.660%0.59829%0.291SS*.SBendtrans85.3-0.5-179.400000114.7N148 D149N148-G151 PolarHBondContact O-N 3.34Å; D149-G151 VanDerWaalsContact C-N 3.27Å
152T98.1Very high98.1Very high70 Ų7053.6 Ų53.643%0.42930%0.295SS..SBendtrans-77158.1169.864.70000111T147 N148 D150T147-T152 WeakPolarHBondContact CG2-O 3.03Å; N148-T152 WeakPolarHBondContact CB-O 3.29Å; N148-T152 PolarHBondContact N-O 2.84Å; N148-T152 PolarHBondContact ND2-OG1 2.86Å; D150-T152 VanDerWaalsContact C-N 3.35Å; D150-T152 WeakPolarHBondContact OD1-CB 3.27Å; D150-T152 WeakPolarHBondContact OD1-CG2 3.09Å; D150-T152 PolarHBondContact OD1-N 3.05Å; D150-T152 PolarHBondContact OD1-OG1 2.97Å
153M98.1Very high98.1Very high42 Ų4253.6 Ų53.621%0.20730%0.295CS..BIsolated β-bridgetrans-76.9136.6175.8-56.4-52.7-67.200110.4E11 E145 T147 N148 R155E11-M153 HydrophobicContact CG-CB 3.98Å; E11-M153 HydrophobicContact CG-CE 4.3Å; E11-M153 HydrophobicContact CG-CG 4.27Å; E11-M153 WeakPolarHBondContact OE1-CG 3.47Å; E145-M153 HydrophobicContact CB-CE 3.38Å; E145-M153 HydrophobicContact CG-CE 4.25Å; T147-M153 HydrophobicContact CG2-SD 4.37Å; N148-M153 PolarHBondContact ND2-O 2.85Å; M153-R155 PolarHBondContact O-N 2.97Å
154A97.9Very high98.1Very high0 Ų059.3 Ų59.30%033%0.326CS..PPolyproline II helixtrans-64.9132.6174.900000109.6L146 E158L146-A154 HydrophobicContact CB-CB 3.94Å; L146-A154 HydrophobicContact CD2-CB 3.55Å; L146-A154 HydrophobicContact CG-CB 3.61Å; L146-A154 WeakPolarHBondContact O-CB 3.27Å; L146-A154 PolarHBondContact O-N 3.34Å; L146-A154 VanDerWaalsContact O-N 3.08Å; A154-E158 HydrophobicContact CB-CB 3.91Å
155R97.8Very high98Very high93 Ų9366.7 Ų66.735%0.35136%0.358SS..  trans-103.2-175.5176.8-57.1-57.3-177.6-178.4-0.2109.4E9 N10 M153 P157 E158 C159E9-R155 PolarHBondContact O-NH1 3.27Å; N10-R155 WeakPolarHBondContact O-CD 3.35Å; N10-R155 PolarHBondContact O-NH1 2.92Å; M153-R155 PolarHBondContact O-N 2.97Å; R155-P157 VanDerWaalsContact C-CD 3.47Å; R155-P157 VanDerWaalsContact C-N 3.35Å; R155-E158 PolarHBondContact N-OE2 3.12Å; R155-E158 VanDerWaalsContact N-OE2 3.1Å; R155-E158 PolarHBondContact O-N 3.3Å; R155-E158 VanDerWaalsContact O-N 3.17Å; R155-C159 WeakPolarHBondContact O-CB 3.35Å; R155-C159 PolarHBondContact O-N 3.3Å; R155-C159 PolarHBondContact O-SG 2.94Å
156A97.6Very high98Very high31 Ų3167.5 Ų67.526%0.25636%0.362SS..Hα-helixtrans-49.5-45.6-174.500000114.2L3 C159 I160L3-A156 HydrophobicContact CD1-CB 3.95Å; A156-C159 PolarHBondContact O-N 3.31Å; A156-I160 WeakPolarHBondContact O-CB 3.45Å; A156-I160 WeakPolarHBondContact O-CD1 3.09Å; A156-I160 WeakPolarHBondContact O-CG1 3.31Å; A156-I160 PolarHBondContact O-N 3.49Å
157P97.7Very high97.9Very high87 Ų8774.4 Ų74.457%0.56540%0.399SS*.Hα-helixtrans-60.9-47.7178.8-23.435.6000113.4R155 I160 E161R155-P157 VanDerWaalsContact C-CD 3.47Å; R155-P157 VanDerWaalsContact C-N 3.35Å; P157-I160 PolarHBondContact O-N 2.67Å; P157-E161 PolarHBondContact O-N 3.48Å
158E98.2Very high97.9Very high77 Ų7774.4 Ų74.436%0.3640%0.397SS..Hα-helixtrans-67.4-38.7179.7-63.173.8-152.600111.1A154 R155 I160 E161 F162A154-E158 HydrophobicContact CB-CB 3.91Å; R155-E158 PolarHBondContact N-OE2 3.12Å; R155-E158 VanDerWaalsContact N-OE2 3.1Å; R155-E158 PolarHBondContact O-N 3.3Å; R155-E158 VanDerWaalsContact O-N 3.17Å; E158-I160 PolarHBondContact O-N 2.91Å; E158-E161 PolarHBondContact O-N 2.95Å; E158-F162 VanDerWaalsContact O-CB 3.31Å; E158-F162 WeakPolarHBondContact O-CB 3.45Å; E158-F162 PolarHBondContact O-N 3.13Å
159C98.4Very high97.9Very high0 Ų076.4 Ų76.40%042%0.419CS..Hα-helixtrans-64-39.7176-67.70000112.2M1 L3 R155 A156 A163 L170M1-C159 HydrophobicContact CG-CB 4.21Å; M1-C159 HydrophobicContact SD-CB 4.48Å; L3-C159 HydrophobicContact CD2-CB 3.72Å; R155-C159 WeakPolarHBondContact O-CB 3.35Å; R155-C159 PolarHBondContact O-N 3.3Å; R155-C159 PolarHBondContact O-SG 2.94Å; A156-C159 PolarHBondContact O-N 3.31Å; C159-A163 WeakPolarHBondContact O-CB 3.37Å; C159-A163 PolarHBondContact O-N 3.42Å; C159-L170 HydrophobicContact CB-CD1 4.16Å
160I98.3Very high98Very high82 Ų8270.9 Ų70.942%0.42139%0.389SS..Hα-helixtrans-64.5-46.6175.3-71162.6000110.3A156 P157 E158 A163 N164 L170A156-I160 WeakPolarHBondContact O-CB 3.45Å; A156-I160 WeakPolarHBondContact O-CD1 3.09Å; A156-I160 WeakPolarHBondContact O-CG1 3.31Å; A156-I160 PolarHBondContact O-N 3.49Å; P157-I160 PolarHBondContact O-N 2.67Å; E158-I160 PolarHBondContact O-N 2.91Å; I160-A163 PolarHBondContact O-N 3.42Å; I160-N164 WeakPolarHBondContact O-CB 3.34Å; I160-N164 VanDerWaalsContact O-CG 3.29Å; I160-N164 PolarHBondContact O-N 2.85Å; I160-N164 PolarHBondContact O-ND2 3.08Å; I160-L170 HydrophobicContact CG1-CD1 3.84Å
161E98.4Very high98Very high143 Ų14367.5 Ų67.567%0.66837%0.373SS*.Hα-helixtrans-60.2-47.3177-174.2179.2163.300111.2P157 E158 N164 K165P157-E161 PolarHBondContact O-N 3.48Å; E158-E161 PolarHBondContact O-N 2.95Å; E161-N164 PolarHBondContact O-N 2.95Å; E161-K165 WeakPolarHBondContact O-CB 3.44Å; E161-K165 PolarHBondContact O-N 3.1Å
162F98.6Very high98.1Very high20 Ų2066.4 Ų66.49%0.08835%0.354CS..Hα-helixtrans-61.5-47.7178.8-172.5-87.2000112M1 M14 L28 H32 L146 E158 N164 K165 H166 M168M1-F162 HydrophobicContact CE-CD1 3.66Å; M1-F162 HydrophobicContact CE-CE1 4.22Å; M1-F162 HydrophobicContact CE-CG 4.48Å; M14-F162 HydrophobicContact CG-CE1 4.03Å; M14-F162 HydrophobicContact SD-CE1 3.67Å; M14-F162 HydrophobicContact SD-CZ 3.75Å; L28-F162 HydrophobicContact CD2-CZ 4.45Å; L28-F162 HydrophobicContact CG-CZ 4.49Å; H32-F162 HydrophobicContact CB-CE2 3.74Å; H32-F162 HydrophobicContact CB-CZ 3.9Å; H32-F162 AromaticContact CD2-CE2 3.95Å; H32-F162 AromaticContact CG-CE2 3.58Å; H32-F162 AromaticContact CG-CZ 4Å; H32-F162 AromaticContact ND1-CE2 3.91Å; L146-F162 HydrophobicContact CD1-CD1 4.07Å; L146-F162 HydrophobicContact CD1-CD2 3.75Å; L146-F162 HydrophobicContact CD1-CE1 4.09Å; L146-F162 HydrophobicContact CD1-CE2 3.78Å; L146-F162 HydrophobicContact CD1-CG 3.9Å; L146-F162 HydrophobicContact CD1-CZ 3.95Å; L146-F162 HydrophobicContact CD2-CB 3.7Å; L146-F162 HydrophobicContact CD2-CD1 4.17Å; L146-F162 HydrophobicContact CD2-CD2 4.24Å; L146-F162 HydrophobicContact CD2-CG 3.77Å; E158-F162 VanDerWaalsContact O-CB 3.31Å; E158-F162 WeakPolarHBondContact O-CB 3.45Å; E158-F162 PolarHBondContact O-N 3.13Å; F162-N164 VanDerWaalsContact C-N 3.34Å; F162-N164 PolarHBondContact O-N 3.45Å; F162-K165 PolarHBondContact O-N 3.47Å; F162-H166 AromaticContact CD2-CD2 3.77Å; F162-H166 HydrophobicContact CE1-CB 4.41Å; F162-H166 AromaticContact CE1-CD2 3.76Å; F162-H166 AromaticContact CE2-CD2 3.51Å; F162-H166 AromaticContact CE2-NE2 3.6Å; F162-H166 AromaticContact CZ-CD2 3.51Å; F162-H166 AromaticContact CZ-NE2 3.86Å; F162-H166 PolarHBondContact O-CD2 3.48Å; F162-H166 PolarHBondContact O-N 2.7Å; F162-M168 HydrophobicContact CD1-SD 4.42Å; F162-M168 HydrophobicContact CE1-SD 4.02Å
163A98.4Very high98.1Very high1 Ų163.1 Ų63.11%0.00833%0.334CS..Hα-helixtrans-59.5-44.5179.100000111.4M1 C159 I160 H166 N167 M168 L170M1-A163 HydrophobicContact CB-CB 4.1Å; C159-A163 WeakPolarHBondContact O-CB 3.37Å; C159-A163 PolarHBondContact O-N 3.42Å; I160-A163 PolarHBondContact O-N 3.42Å; A163-H166 PolarHBondContact O-N 2.99Å; A163-N167 PolarHBondContact O-N 2.76Å; A163-M168 HydrophobicContact CB-CB 4.33Å; A163-M168 PolarHBondContact O-N 2.94Å; A163-L170 HydrophobicContact CB-CB 4.1Å; A163-L170 HydrophobicContact CB-CD1 4.13Å
164N98.2Very high98.1Very high124 Ų12467.6 Ų67.666%0.66336%0.355SS*.Hα-helixtrans-62.5-46.7175.5-74.2-36.8000112I160 E161 F162 H166 N167I160-N164 WeakPolarHBondContact O-CB 3.34Å; I160-N164 VanDerWaalsContact O-CG 3.29Å; I160-N164 PolarHBondContact O-N 2.85Å; I160-N164 PolarHBondContact O-ND2 3.08Å; E161-N164 PolarHBondContact O-N 2.95Å; F162-N164 VanDerWaalsContact C-N 3.34Å; F162-N164 PolarHBondContact O-N 3.45Å; N164-H166 VanDerWaalsContact C-N 3.29Å; N164-H166 PolarHBondContact O-N 3Å; N164-N167 PolarHBondContact O-N 3.21Å
165K98.2Very high98.1Very high154 Ų15472 Ų7267%0.6738%0.378SS*.Hα-helixtrans-60.7-37.1-180-179.7-179.8177.2-177.70112.8E161 F162E161-K165 WeakPolarHBondContact O-CB 3.44Å; E161-K165 PolarHBondContact O-N 3.1Å; F162-K165 PolarHBondContact O-N 3.47Å
166H97.8Very high98.1Very high59 Ų5968.1 Ų68.127%0.27336%0.364SS..THydrogen-bonded Turntrans-100.611.1-177.2-69.4-79.5000113.7F162 A163 N164 M168F162-H166 AromaticContact CD2-CD2 3.77Å; F162-H166 HydrophobicContact CE1-CB 4.41Å; F162-H166 AromaticContact CE1-CD2 3.76Å; F162-H166 AromaticContact CE2-CD2 3.51Å; F162-H166 AromaticContact CE2-NE2 3.6Å; F162-H166 AromaticContact CZ-CD2 3.51Å; F162-H166 AromaticContact CZ-NE2 3.86Å; F162-H166 PolarHBondContact O-CD2 3.48Å; F162-H166 PolarHBondContact O-N 2.7Å; A163-H166 PolarHBondContact O-N 2.99Å; N164-H166 VanDerWaalsContact C-N 3.29Å; N164-H166 PolarHBondContact O-N 3Å; H166-M168 VanDerWaalsContact C-N 3.27Å; H166-M168 HydrophobicContact CB-CG 4Å; H166-M168 HydrophobicContact CB-SD 4.23Å; H166-M168 PolarHBondContact O-N 3.46Å
167N97.2Very high98.1Very high153 Ų15368.1 Ų68.182%0.81836%0.361SS*.THydrogen-bonded Turntrans50.745.7-179.1-170.148.8000112.7A163 N164A163-N167 PolarHBondContact O-N 2.76Å; N164-N167 PolarHBondContact O-N 3.21Å
168M98Very high98Very high33 Ų3366.6 Ų66.616%0.16336%0.356CS..  trans-102.8135.7176.3-54.1-177101.800109.2F16 F162 A163 H166F16-M168 HydrophobicContact CD1-CE 4.47Å; F16-M168 HydrophobicContact CE1-CE 3.51Å; F16-M168 HydrophobicContact CE2-CE 3.92Å; F16-M168 HydrophobicContact CZ-CE 3.19Å; F162-M168 HydrophobicContact CD1-SD 4.42Å; F162-M168 HydrophobicContact CE1-SD 4.02Å; A163-M168 HydrophobicContact CB-CB 4.33Å; A163-M168 PolarHBondContact O-N 2.94Å; H166-M168 VanDerWaalsContact C-N 3.27Å; H166-M168 HydrophobicContact CB-CG 4Å; H166-M168 HydrophobicContact CB-SD 4.23Å; H166-M168 PolarHBondContact O-N 3.46Å
169A97.7Very high98Very high84 Ų8468 Ų6869%0.69436%0.359SS*.  trans-63.1143165.300000109.9M1M1-A169 PolarHBondContact N-O 3.5Å
170L98.2Very high97.9Very high57 Ų5769.6 Ų69.630%0.29837%0.365SS..  trans-117.2130.9172.8-173.1151.2000108.9M1 L3 C159 I160 A163M1-L170 HydrophobicContact CB-CB 4.21Å; M1-L170 HydrophobicContact CB-CD1 4.25Å; M1-L170 HydrophobicContact CB-CG 4.17Å; M1-L170 HydrophobicContact CG-CD1 3.82Å; M1-L170 HydrophobicContact CG-CG 4.1Å; M1-L170 WeakPolarHBondContact O-CA 3.44Å; L3-L170 HydrophobicContact CD1-CD1 4.4Å; L3-L170 HydrophobicContact CD1-CD2 3.97Å; L3-L170 HydrophobicContact CG-CD1 4.49Å; L3-L170 HydrophobicContact CG-CD2 4.27Å; L3-L170 HydrophobicContact CG-CG 4.49Å; C159-L170 HydrophobicContact CB-CD1 4.16Å; I160-L170 HydrophobicContact CG1-CD1 3.84Å; A163-L170 HydrophobicContact CB-CB 4.1Å; A163-L170 HydrophobicContact CB-CD1 4.13Å
171V98.1Very high97.8Very high49 Ų4969.7 Ų69.730%0.29736%0.363SS..EExtended strand (participates in β ladder)trans-139.1161.4175.5-62.40000109.3M1 V2 L3M1-V171 PolarHBondContact O-N 2.9Å; V2-V171 VanDerWaalsContact CA-O 3.31Å; V2-V171 WeakPolarHBondContact CA-O 3.44Å; V2-V171 HydrophobicContact CG2-CG2 3.9Å; L3-V171 PolarHBondContact N-O 2.88Å
172T98.5Very high97.6Very high35 Ų3565.1 Ų65.122%0.21535%0.35CS..EExtended strand (participates in β ladder)trans-100.3160.2170.6690000111.3L3 E174 D175 L176L3-T172 HydrophobicContact CB-CG2 4.37Å; L3-T172 CarbonylContact O-C 3.51Å; L3-T172 VanDerWaalsContact O-CA 3.3Å; L3-T172 WeakPolarHBondContact O-CA 3.3Å; T172-E174 VanDerWaalsContact C-N 3.26Å; T172-D175 PolarHBondContact O-N 2.88Å; T172-D175 WeakPolarHBondContact OG1-CB 3.38Å; T172-D175 PolarHBondContact OG1-N 2.69Å; T172-D175 PolarHBondContact OG1-OD2 3.22Å; T172-L176 PolarHBondContact O-N 3.47Å; T172-L176 VanDerWaalsContact O-N 3.16Å
173I98.4Very high97.2Very high1 Ų168.5 Ų68.51%0.00537%0.366CS..Hα-helixtrans-62.5-38169.4-66.4-173.2000110.4V2 L3 D4 V118 G122 G123 A127 D175 L176 V177V2-I173 HydrophobicContact CG1-CG1 3.79Å; L3-I173 PolarHBondContact O-N 3.18Å; D4-I173 HydrophobicContact CB-CD1 3.59Å; D4-I173 HydrophobicContact CB-CG1 4.27Å; V118-I173 HydrophobicContact CB-CG2 4.34Å; V118-I173 HydrophobicContact CG1-CG2 4.18Å; G122-I173 WeakPolarHBondContact O-CD1 3.45Å; G123-I173 VanDerWaalsContact C-CD1 3.43Å; A127-I173 HydrophobicContact CB-CD1 4.15Å; A127-I173 HydrophobicContact CB-CG1 3.99Å; I173-D175 PolarHBondContact O-N 3.29Å; I173-L176 PolarHBondContact O-N 3.04Å; I173-L176 VanDerWaalsContact O-N 3.17Å; I173-V177 HydrophobicContact CG2-CG2 4.31Å; I173-V177 WeakPolarHBondContact O-CG2 3.26Å; I173-V177 PolarHBondContact O-N 3.09Å
174E97.7Very high96.5Very high136 Ų13672.9 Ų72.964%0.63639%0.386SS*.Hα-helixtrans-55.6-47.5173.6-173.1-176.7-176.200111.9T172 L176 V177 A178T172-E174 VanDerWaalsContact C-N 3.26Å; E174-L176 VanDerWaalsContact C-N 3.3Å; E174-L176 PolarHBondContact O-N 2.76Å; E174-V177 WeakPolarHBondContact O-CB 3.16Å; E174-V177 PolarHBondContact O-N 3.08Å; E174-A178 PolarHBondContact O-N 3.39Å
175D97.7Very high94.9Very high93 Ų9375.5 Ų75.550%0.49739%0.387SS..Hα-helixtrans-60.7-41.2177.2-72.5-28.3000111.4T172 I173 A178 Y179T172-D175 PolarHBondContact O-N 2.88Å; T172-D175 WeakPolarHBondContact OG1-CB 3.38Å; T172-D175 PolarHBondContact OG1-N 2.69Å; T172-D175 PolarHBondContact OG1-OD2 3.22Å; I173-D175 PolarHBondContact O-N 3.29Å; D175-A178 PolarHBondContact O-N 3.09Å; D175-Y179 WeakPolarHBondContact O-CB 3.43Å; D175-Y179 PolarHBondContact O-N 2.81Å
176L97.9Very high93.1Very high11 Ų1176 Ų766%0.05839%0.389CS..Hα-helixtrans-67.9-39178.7-175.557.6000111.9V118 A127 D130 L131 L134 T172 I173 E174 Y179 R180V118-L176 HydrophobicContact CG1-CD2 3.97Å; V118-L176 HydrophobicContact CG2-CD2 4.31Å; V118-L176 HydrophobicContact CG2-CG 3.99Å; A127-L176 HydrophobicContact CB-CD2 3.92Å; D130-L176 HydrophobicContact CB-CD2 4.07Å; L131-L176 HydrophobicContact CD2-CD1 4.1Å; L131-L176 HydrophobicContact CD2-CD2 4.27Å; L131-L176 HydrophobicContact CG-CD2 3.99Å; L134-L176 HydrophobicContact CD1-CD1 3.67Å; T172-L176 PolarHBondContact O-N 3.47Å; T172-L176 VanDerWaalsContact O-N 3.16Å; I173-L176 PolarHBondContact O-N 3.04Å; I173-L176 VanDerWaalsContact O-N 3.17Å; E174-L176 VanDerWaalsContact C-N 3.3Å; E174-L176 PolarHBondContact O-N 2.76Å; L176-Y179 PolarHBondContact O-N 2.99Å; L176-R180 WeakPolarHBondContact O-CG 3.46Å; L176-R180 PolarHBondContact O-N 3.11Å
177V97.5Very high91.3Very high32 Ų3277.6 Ų77.619%0.19441%0.412CS..Hα-helixtrans-60.6-50.1172168.30000110V118 L119 I173 E174 Y179 R180 Q181V118-V177 HydrophobicContact CB-CG2 3.88Å; V118-V177 HydrophobicContact CG2-CG2 3.74Å; L119-V177 HydrophobicContact CD2-CB 4.5Å; L119-V177 HydrophobicContact CD2-CG1 3.98Å; I173-V177 HydrophobicContact CG2-CG2 4.31Å; I173-V177 WeakPolarHBondContact O-CG2 3.26Å; I173-V177 PolarHBondContact O-N 3.09Å; E174-V177 WeakPolarHBondContact O-CB 3.16Å; E174-V177 PolarHBondContact O-N 3.08Å; V177-Y179 VanDerWaalsContact C-N 3.32Å; V177-Y179 PolarHBondContact O-N 3.24Å; V177-R180 PolarHBondContact O-N 3.08Å; V177-Q181 HydrophobicContact CG1-CG 4.37Å; V177-Q181 WeakPolarHBondContact O-CB 3.1Å; V177-Q181 VanDerWaalsContact O-CG 3.29Å; V177-Q181 WeakPolarHBondContact O-CG 3.48Å; V177-Q181 PolarHBondContact O-N 3.22Å
178A97.3Very high88.9Confident54 Ų5477.2 Ų77.245%0.44642%0.422SS..Hα-helixtrans-59.5-42.9178.600000111.8E174 D175 A182E174-A178 PolarHBondContact O-N 3.39Å; D175-A178 PolarHBondContact O-N 3.09Å; A178-A182 WeakPolarHBondContact O-CB 3.38Å; A178-A182 PolarHBondContact O-N 3.38Å
179Y97.7Very high88.5Confident108 Ų10879.4 Ų79.442%0.42444%0.435SS..Hα-helixtrans-60-51.7175.9-179.8-90.3000111.9L134 D175 L176 V177 Q181 A182 H183L134-Y179 HydrophobicContact CD1-CD1 3.98Å; L134-Y179 HydrophobicContact CD1-CE1 3.88Å; L134-Y179 HydrophobicContact CD2-CE1 3.89Å; D175-Y179 WeakPolarHBondContact O-CB 3.43Å; D175-Y179 PolarHBondContact O-N 2.81Å; L176-Y179 PolarHBondContact O-N 2.99Å; V177-Y179 VanDerWaalsContact C-N 3.32Å; V177-Y179 PolarHBondContact O-N 3.24Å; Y179-Q181 PolarHBondContact O-N 2.63Å; Y179-A182 PolarHBondContact O-N 2.81Å; Y179-H183 AromaticContact CD2-CD2 3.92Å; Y179-H183 AromaticContact CE1-CD2 3.93Å; Y179-H183 AromaticContact CE2-CD2 3.58Å; Y179-H183 AromaticContact CE2-NE2 3.4Å; Y179-H183 WeakPolarHBondContact CE2-NE2 3.41Å; Y179-H183 AromaticContact CZ-CD2 3.58Å; Y179-H183 AromaticContact CZ-CE1 3.99Å; Y179-H183 AromaticContact CZ-NE2 3.57Å; Y179-H183 PolarHBondContact O-CD2 2.61Å; Y179-H183 PolarHBondContact O-N 3.1Å
180R96.6Very high88Confident33 Ų3379.2 Ų79.213%0.12542%0.421CS..Hα-helixtrans-61.9-44.5179.7-75.1-166.964-158-6.3111.9G116 L119 D130 L176 V177 A182 H183 E184G116-R180 PolarHBondContact O-NH1 3Å; G116-R180 PolarHBondContact O-NH2 3.05Å; L119-R180 HydrophobicContact CD1-CB 4.3Å; L119-R180 HydrophobicContact CD2-CB 4.23Å; L119-R180 HydrophobicContact CG-CB 4.39Å; D130-R180 IonicContact OD1-CZ 2.69Å; D130-R180 IonicContact OD1-NH1 3.61Å; D130-R180 PolarHBondContact OD1-NH1 2.9Å; D130-R180 VanDerWaalsContact OD1-NH1 3.13Å; D130-R180 WeakPolarHBondContact OD2-CD 3.21Å; D130-R180 IonicContact OD2-CZ 3.38Å; D130-R180 IonicContact OD2-NE 3.77Å; D130-R180 IonicContact OD2-NH1 3.29Å; D130-R180 PolarHBondContact OD2-NH1 3.2Å; L176-R180 WeakPolarHBondContact O-CG 3.46Å; L176-R180 PolarHBondContact O-N 3.11Å; V177-R180 PolarHBondContact O-N 3.08Å; R180-A182 VanDerWaalsContact C-N 3.3Å; R180-A182 PolarHBondContact O-N 2.92Å; R180-H183 PolarHBondContact O-N 2.92Å; R180-E184 IonicContact CZ-OE1 3.42Å; R180-E184 IonicContact NE-OE1 2.72Å; R180-E184 PolarHBondContact NE-OE1 3.27Å; R180-E184 IonicContact NH2-OE1 2.8Å; R180-E184 PolarHBondContact NH2-OE1 3.4Å; R180-E184 WeakPolarHBondContact O-CB 3.44Å; R180-E184 WeakPolarHBondContact O-CG 3.34Å; R180-E184 PolarHBondContact O-N 2.94Å
181Q95.5Very high87.4Confident83 Ų8380.4 Ų80.439%0.38843%0.428SS..Hα-helixtrans-59.9-39176.7-71.7179.42.400112.6L119 V177 Y179 R185L119-Q181 HydrophobicContact CD2-CG 3.85Å; V177-Q181 HydrophobicContact CG1-CG 4.37Å; V177-Q181 WeakPolarHBondContact O-CB 3.1Å; V177-Q181 VanDerWaalsContact O-CG 3.29Å; V177-Q181 WeakPolarHBondContact O-CG 3.48Å; V177-Q181 PolarHBondContact O-N 3.22Å; Y179-Q181 PolarHBondContact O-N 2.63Å; Q181-R185 WeakPolarHBondContact O-CB 3.34Å; Q181-R185 WeakPolarHBondContact O-CD 3.48Å; Q181-R185 WeakPolarHBondContact O-CG 3.46Å; Q181-R185 PolarHBondContact O-N 2.97Å
182A95Very high86.8Confident48 Ų4882.2 Ų82.240%0.39744%0.436SS..Hα-helixtrans-71.2-30.6178.500000113.2A178 Y179 R180 K186A178-A182 WeakPolarHBondContact O-CB 3.38Å; A178-A182 PolarHBondContact O-N 3.38Å; Y179-A182 PolarHBondContact O-N 2.81Å; R180-A182 VanDerWaalsContact C-N 3.3Å; R180-A182 PolarHBondContact O-N 2.92Å; A182-K186 WeakPolarHBondContact O-CG 3.34Å
183H90.1Very high86.1Confident91 Ų9185.2 Ų85.242%0.42145%0.449SS..Hα-helixtrans-88.7-35.5-178.8-84.8-97000113.5Y179 R180 K186 A187Y179-H183 AromaticContact CD2-CD2 3.92Å; Y179-H183 AromaticContact CE1-CD2 3.93Å; Y179-H183 AromaticContact CE2-CD2 3.58Å; Y179-H183 AromaticContact CE2-NE2 3.4Å; Y179-H183 WeakPolarHBondContact CE2-NE2 3.41Å; Y179-H183 AromaticContact CZ-CD2 3.58Å; Y179-H183 AromaticContact CZ-CE1 3.99Å; Y179-H183 AromaticContact CZ-NE2 3.57Å; Y179-H183 PolarHBondContact O-CD2 2.61Å; Y179-H183 PolarHBondContact O-N 3.1Å; R180-H183 PolarHBondContact O-N 2.92Å; H183-K186 PolarHBondContact O-N 3.09Å; H183-A187 PolarHBondContact O-N 2.92Å
184E82.4Confident85.2Confident92 Ų9290.8 Ų90.843%0.4348%0.479SS..Hα-helixtrans-70.6-35.6176.8-71.9179.7-17300112.2L119 R180 K186 A187 S188L119-E184 VanDerWaalsContact CD1-OE2 3.24Å; L119-E184 WeakPolarHBondContact CD1-OE2 3.33Å; R180-E184 IonicContact CZ-OE1 3.42Å; R180-E184 IonicContact NE-OE1 2.72Å; R180-E184 PolarHBondContact NE-OE1 3.27Å; R180-E184 IonicContact NH2-OE1 2.8Å; R180-E184 PolarHBondContact NH2-OE1 3.4Å; R180-E184 WeakPolarHBondContact O-CB 3.44Å; R180-E184 WeakPolarHBondContact O-CG 3.34Å; R180-E184 PolarHBondContact O-N 2.94Å; E184-K186 PolarHBondContact O-N 2.91Å; E184-A187 PolarHBondContact O-N 2.89Å; E184-S188 PolarHBondContact O-N 3.09Å
185R64.2Low84.4Confident179 Ų17987.6 Ų87.668%0.67547%0.468SS*.THydrogen-bonded Turntrans-61.6-21.7171.6-73.5175.8-169173.47.9113.9Q181 S188Q181-R185 WeakPolarHBondContact O-CB 3.34Å; Q181-R185 WeakPolarHBondContact O-CD 3.48Å; Q181-R185 WeakPolarHBondContact O-CG 3.46Å; Q181-R185 PolarHBondContact O-N 2.97Å; R185-S188 PolarHBondContact O-OG 3.12Å; R185-S188 VanDerWaalsContact O-OG 3.12Å
186K60.4Low83.3Confident164 Ų16487.2 Ų87.271%0.71347%0.466SS*.THydrogen-bonded Turntrans-87.3-16.4176.7-70.4177-178.11750112.6A182 H183 E184A182-K186 WeakPolarHBondContact O-CG 3.34Å; H183-K186 PolarHBondContact O-N 3.09Å; E184-K186 PolarHBondContact O-N 2.91Å
187A60.9Low82.1Confident93 Ų9393.5 Ų93.577%0.76950%0.5SS*.THydrogen-bonded Turntrans-93.7-14.8178.500000112.9H183 E184H183-A187 PolarHBondContact O-N 2.92Å; E184-A187 PolarHBondContact O-N 2.89Å
188S47.6Very low80.7Confident145 Ų14599.1 Ų99.1100%1.01453%0.527SS*.  trans-88.70169.762.60000112.3E184 R185E184-S188 PolarHBondContact O-N 3.09Å; R185-S188 PolarHBondContact O-OG 3.12Å; R185-S188 VanDerWaalsContact O-OG 3.12Å

Retrieved 188 of 188 residues in 1017 ms (Link to these results)

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