A0A077H423_HUMAN Loading...

MER57B-ALDH1L1

AlphaFold DB , UniProt , Accession A0A077H423, Species HUMAN (Homo sapiens, Human), Gene n/a, Length 210 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
1M96.9Very high98.2Very high45 Ų4525.7 Ų25.722%0.22213%0.132CC..  0150.70-66.7-168.9-57.700108.8I3 E25 E79 L80 V180 I183 A184M1-I3 HydrophobicContact CB-CG1 4.38Å; M1-E25 PolarHBondContact O-N 3.22Å; M1-E79 VanDerWaalsContact CA-OE2 3.23Å; M1-E79 WeakPolarHBondContact CA-OE2 3.38Å; M1-L80 HydrophobicContact CE-CD2 4.05Å; M1-V180 HydrophobicContact CE-CG1 3.39Å; M1-V180 WeakPolarHBondContact CE-O 3.33Å; M1-I183 HydrophobicContact CE-CB 4.37Å; M1-I183 HydrophobicContact CE-CG2 4.27Å; M1-I183 HydrophobicContact SD-CG2 4.18Å; M1-A184 HydrophobicContact CE-CB 3.74Å; M1-A184 HydrophobicContact CG-CB 4.2Å; M1-A184 HydrophobicContact SD-CB 3.78Å
2K98.8Very high98.3Very high82 Ų8223.6 Ų23.636%0.35712%0.121SC..EExtended strand (participates in β ladder)trans-85.5120.2171.1-69.3-176.6174.1-1650110.1E25 V27 E79 L80K2-E25 CarbonylContact C-O 3.53Å; K2-E25 WeakPolarHBondContact CA-O 3.24Å; K2-E25 VanDerWaalsContact CE-OE2 3.23Å; K2-E25 WeakPolarHBondContact CE-OE2 3.49Å; K2-E25 HydrophobicContact CG-CB 4.46Å; K2-E25 WeakPolarHBondContact CG-OE2 3.39Å; K2-V27 HydrophobicContact CB-CG1 3.7Å; K2-V27 HydrophobicContact CD-CG1 4.02Å; K2-V27 HydrophobicContact CG-CG1 3.82Å; K2-E79 HydrophobicContact CB-CB 4.49Å; K2-E79 HydrophobicContact CB-CG 4.06Å; K2-E79 PolarHBondContact N-OE2 3.08Å; K2-E79 WeakPolarHBondContact O-CB 3.47Å; K2-E79 PolarHBondContact O-N 3.43Å; K2-L80 PolarHBondContact O-N 3.16Å
3I98.9Very high98.3Very high0 Ų024.1 Ų24.10%012%0.123CC..EExtended strand (participates in β ladder)trans-121.3132.1-171.7-59.7-179.9000110.4M1 V5 L19 H24 E25 V26 V27 L80 V82 V180M1-I3 HydrophobicContact CB-CG1 4.38Å; I3-V5 HydrophobicContact CG2-CG2 4.11Å; I3-L19 HydrophobicContact CD1-CD1 4.29Å; I3-L19 HydrophobicContact CD1-CD2 4.27Å; I3-L19 HydrophobicContact CG2-CD1 4.3Å; I3-H24 HydrophobicContact CD1-CB 3.67Å; I3-H24 HydrophobicContact CG1-CB 4.38Å; I3-E25 PolarHBondContact N-O 3.25Å; I3-V26 CarbonylContact O-C 3.47Å; I3-V26 VanDerWaalsContact O-CA 3.28Å; I3-V26 WeakPolarHBondContact O-CA 3.5Å; I3-V27 WeakPolarHBondContact O-CG2 3.43Å; I3-V27 PolarHBondContact O-N 2.77Å; I3-L80 WeakPolarHBondContact CA-O 3.42Å; I3-V82 HydrophobicContact CG2-CB 4.12Å; I3-V82 HydrophobicContact CG2-CG2 3.64Å; I3-V180 HydrophobicContact CD1-CG1 3.61Å
4A98.9Very high98.4Very high0 Ų026.6 Ų26.60%013%0.134CC..EExtended strand (participates in β ladder)trans-96.4130.2160.100000109.4G28 F30 Y73 A78 L80 N81 V82A4-G28 WeakPolarHBondContact CA-O 3.34Å; A4-F30 HydrophobicContact CB-CE2 4.25Å; A4-Y73 HydrophobicContact CB-CE2 4.16Å; A4-A78 HydrophobicContact CB-CB 3.83Å; A4-L80 PolarHBondContact N-O 3.45Å; A4-N81 WeakPolarHBondContact CB-OD1 3.46Å; A4-N81 WeakPolarHBondContact O-CA 3.33Å; A4-V82 PolarHBondContact O-N 2.91Å
5V98.9Very high98.4Very high0 Ų024.8 Ų24.80%013%0.125CC..EExtended strand (participates in β ladder)trans-101.1121.6175-178.60000108.3I3 Y16 L19 V26 G28 V29 F30 L42 V82 P84I3-V5 HydrophobicContact CG2-CG2 4.11Å; V5-Y16 HydrophobicContact CG2-CD2 4.39Å; V5-L19 HydrophobicContact CG2-CD1 4.17Å; V5-V26 HydrophobicContact CG2-CG1 3.96Å; V5-V26 HydrophobicContact CG2-CG2 4.39Å; V5-G28 PolarHBondContact N-O 3.18Å; V5-V29 HydrophobicContact CB-CG2 4.34Å; V5-V29 CarbonylContact O-C 3.57Å; V5-V29 WeakPolarHBondContact O-CA 3.19Å; V5-F30 PolarHBondContact O-N 3.31Å; V5-L42 HydrophobicContact CG1-CD1 4.34Å; V5-L42 HydrophobicContact CG1-CD2 4Å; V5-V82 WeakPolarHBondContact CA-O 3.33Å; V5-P84 HydrophobicContact CG1-CG 4.12Å
6I98.7Very high98.4Very high2 Ų223.3 Ų23.31%0.0112%0.117CC..EExtended strand (participates in β ladder)trans-119.998.3-179.1-52.4170.6000107.8F30 W59 N81 V82 L83 I90 I94I6-F30 CarbonylContact C-O 3.53Å; I6-F30 WeakPolarHBondContact CA-O 3.23Å; I6-F30 HydrophobicContact CB-CB 4.31Å; I6-F30 HydrophobicContact CG1-CB 4.06Å; I6-F30 HydrophobicContact CG1-CD2 3.91Å; I6-F30 HydrophobicContact CG1-CG 4.24Å; I6-F30 HydrophobicContact CG2-CB 4.07Å; I6-W59 HydrophobicContact CG2-CH2 4.17Å; I6-W59 HydrophobicContact CG2-CZ2 3.95Å; I6-N81 HydrophobicContact CD1-CB 4.33Å; I6-V82 PolarHBondContact N-O 2.92Å; I6-L83 HydrophobicContact CB-CD1 4.49Å; I6-L83 HydrophobicContact CB-CG 4.09Å; I6-L83 HydrophobicContact CD1-CD1 4.43Å; I6-L83 WeakPolarHBondContact O-CA 3.34Å; I6-I90 HydrophobicContact CD1-CG2 4.47Å; I6-I90 HydrophobicContact CG2-CD1 3.8Å; I6-I90 HydrophobicContact CG2-CG1 4.09Å; I6-I94 HydrophobicContact CD1-CG2 4.16Å
7G97.9Very high98.4Very high5 Ų523.2 Ų23.25%0.05212%0.119CC..  trans-174.7-165.3-175.400000113.3F30 T31 L42 F85G7-F30 PolarHBondContact N-O 3.49Å; G7-T31 VanDerWaalsContact O-CA 3.24Å; G7-T31 WeakPolarHBondContact O-CA 3.37Å; G7-T31 VanDerWaalsContact O-CB 3.26Å; G7-T31 WeakPolarHBondContact O-CB 3.47Å; G7-T31 PolarHBondContact O-OG1 3.26Å; G7-L42 WeakPolarHBondContact O-CD2 3.39Å; G7-F85 CarbonylContact C-O 3.55Å; G7-F85 WeakPolarHBondContact CA-O 3.33Å
8Q97.7Very high98.5Very high27 Ų2725.5 Ų25.513%0.12613%0.129CC..  trans-154.1179-177.370.6-164.5-18.300110.6G12 V32 D40 F85 S87Q8-G12 PolarHBondContact O-N 3.32Å; Q8-V32 HydrophobicContact CB-CG1 4.45Å; Q8-V32 HydrophobicContact CB-CG2 4.2Å; Q8-D40 WeakPolarHBondContact CB-OD2 3.44Å; Q8-F85 HydrophobicContact CG-CD1 3.32Å; Q8-F85 HydrophobicContact CG-CE1 3.58Å; Q8-F85 HydrophobicContact CG-CG 4.01Å; Q8-F85 HydrophobicContact CG-CZ 4.42Å; Q8-F85 PolarHBondContact N-O 2.98Å; Q8-S87 PolarHBondContact NE2-OG 2.95Å
9S97.3Very high98.5Very high30 Ų3024.2 Ų24.221%0.2112%0.122CC..Hα-helixtrans64.117817685.20000114.8F11 G12 Q13 D40 P41 F85S9-F11 PolarHBondContact O-N 3.46Å; S9-F11 PolarHBondContact OG-N 2.78Å; S9-G12 PolarHBondContact O-N 2.76Å; S9-Q13 PolarHBondContact O-N 2.93Å; S9-Q13 VanDerWaalsContact O-N 3.11Å; S9-D40 PolarHBondContact N-OD2 3Å; S9-P41 VanDerWaalsContact C-CG 3.46Å; S9-F85 WeakPolarHBondContact OG-CD1 3.32Å
10L98.2Very high98.5Very high89 Ų8927.6 Ų27.647%0.46613%0.134SC..Hα-helixtrans-59.1-32.3177.7-174.261.5000112.6Q13 E14 F169L10-Q13 PolarHBondContact O-N 3.3Å; L10-E14 HydrophobicContact CD1-CG 4.46Å; L10-E14 WeakPolarHBondContact O-CG 3.49Å; L10-E14 PolarHBondContact O-N 3.11Å; L10-F169 HydrophobicContact CB-CE2 4.49Å; L10-F169 HydrophobicContact CD2-CZ 4.14Å; L10-F169 HydrophobicContact CG-CE2 4.29Å; L10-F169 HydrophobicContact CG-CZ 3.99Å
11F98.6Very high98.5Very high3 Ų334 Ų341%0.01316%0.161CC..Hα-helixtrans-65-43.7177.3-173.3-95.1000111.3S9 E14 V15 P84 Y105 F169 I173S9-F11 PolarHBondContact O-N 3.46Å; S9-F11 PolarHBondContact OG-N 2.78Å; F11-E14 PolarHBondContact O-N 2.94Å; F11-V15 HydrophobicContact CD1-CG2 4.35Å; F11-V15 HydrophobicContact CE1-CG2 4.06Å; F11-V15 HydrophobicContact CZ-CG2 4.4Å; F11-V15 WeakPolarHBondContact O-CG2 3.28Å; F11-V15 PolarHBondContact O-N 3.33Å; F11-V15 VanDerWaalsContact O-N 3.07Å; F11-P84 HydrophobicContact CD1-CB 3.8Å; F11-P84 WeakPolarHBondContact CD1-O 3.33Å; F11-P84 HydrophobicContact CE1-CB 3.8Å; F11-P84 VanDerWaalsContact CE1-O 3.29Å; F11-P84 WeakPolarHBondContact CE1-O 3.36Å; F11-Y105 HydrophobicContact CD1-CD1 4.46Å; F11-Y105 AromaticContact CE1-CD1 3.62Å; F11-Y105 HydrophobicContact CE1-CD1 3.62Å; F11-Y105 HydrophobicContact CE1-CD2 4.16Å; F11-Y105 HydrophobicContact CE1-CE1 4.01Å; F11-Y105 HydrophobicContact CE1-CE2 4.49Å; F11-Y105 AromaticContact CE1-CG 3.7Å; F11-Y105 HydrophobicContact CE1-CG 3.7Å; F11-Y105 HydrophobicContact CE2-CE1 4.38Å; F11-Y105 HydrophobicContact CE2-CE2 4.44Å; F11-Y105 AromaticContact CZ-CD1 3.79Å; F11-Y105 HydrophobicContact CZ-CD1 3.79Å; F11-Y105 AromaticContact CZ-CD2 3.75Å; F11-Y105 HydrophobicContact CZ-CD2 3.75Å; F11-Y105 AromaticContact CZ-CE1 3.8Å; F11-Y105 HydrophobicContact CZ-CE1 3.8Å; F11-Y105 AromaticContact CZ-CE2 3.74Å; F11-Y105 HydrophobicContact CZ-CE2 3.74Å; F11-Y105 AromaticContact CZ-CG 3.77Å; F11-Y105 HydrophobicContact CZ-CG 3.77Å; F11-Y105 AromaticContact CZ-CZ 3.77Å; F11-F169 HydrophobicContact CB-CD2 4.16Å; F11-F169 HydrophobicContact CB-CE2 3.87Å; F11-F169 AromaticContact CD2-CD2 3.63Å; F11-F169 HydrophobicContact CD2-CD2 3.63Å; F11-F169 AromaticContact CD2-CE2 3.98Å; F11-F169 HydrophobicContact CD2-CE2 3.98Å; F11-F169 HydrophobicContact CD2-CG 4.28Å; F11-F169 WeakPolarHBondContact CE2-O 3.01Å; F11-F169 HydrophobicContact CG-CD2 4.39Å; F11-F169 HydrophobicContact CG-CE2 4.43Å; F11-I173 HydrophobicContact CD2-CD1 4.42Å; F11-I173 HydrophobicContact CD2-CG1 3.93Å; F11-I173 HydrophobicContact CE2-CG1 3.77Å; F11-I173 HydrophobicContact CZ-CG1 4.41Å
12G98.7Very high98.5Very high0 Ų036.1 Ų36.10%017%0.17CC..Hα-helixtrans-62.6-41.6174.500000112.5Q8 S9 V15 Y16Q8-G12 PolarHBondContact O-N 3.32Å; S9-G12 PolarHBondContact O-N 2.76Å; G12-V15 PolarHBondContact O-N 3.49Å; G12-Y16 WeakPolarHBondContact O-CB 3.35Å; G12-Y16 PolarHBondContact O-N 3.22Å
13Q98.8Very high98.5Very high30 Ų3035.3 Ų35.314%0.1419%0.185CC..Hα-helixtrans-60.3-49.1176.6-174-170.68.100111.5S9 L10 V15 Y16 C17 L42 E45S9-Q13 PolarHBondContact O-N 2.93Å; S9-Q13 VanDerWaalsContact O-N 3.11Å; L10-Q13 PolarHBondContact O-N 3.3Å; Q13-V15 PolarHBondContact O-N 3.39Å; Q13-Y16 WeakPolarHBondContact O-CB 3.23Å; Q13-Y16 PolarHBondContact O-N 3.4Å; Q13-C17 PolarHBondContact O-N 2.81Å; Q13-C17 PolarHBondContact O-SG 2.94Å; Q13-L42 HydrophobicContact CB-CB 4.21Å; Q13-E45 HydrophobicContact CG-CB 3.8Å; Q13-E45 HydrophobicContact CG-CG 4.11Å; Q13-E45 PolarHBondContact NE2-OE2 3.28Å
14E98.8Very high98.5Very high59 Ų5936.6 Ų36.628%0.27619%0.191SC..Hα-helixtrans-64.7-40.9-179.1-75.2-58.4142.500112.1L10 F11 C17 H18 F169 I173L10-E14 HydrophobicContact CD1-CG 4.46Å; L10-E14 WeakPolarHBondContact O-CG 3.49Å; L10-E14 PolarHBondContact O-N 3.11Å; F11-E14 PolarHBondContact O-N 2.94Å; E14-C17 PolarHBondContact O-N 3.4Å; E14-H18 PolarHBondContact O-N 3Å; E14-H18 PolarHBondContact O-ND1 3.03Å; E14-H18 IonicContact OE2-CE1 3.82Å; E14-H18 PolarHBondContact OE2-CE1 2.72Å; E14-H18 IonicContact OE2-ND1 2.72Å; E14-F169 HydrophobicContact CG-CZ 4.02Å; E14-I173 HydrophobicContact CB-CD1 3.53Å; E14-I173 HydrophobicContact CB-CG1 4.05Å; E14-I173 HydrophobicContact CB-CG2 4.49Å; E14-I173 HydrophobicContact CG-CD1 4.08Å
15V98.9Very high98.4Very high0 Ų041.7 Ų41.70%021%0.214CC..Hα-helixtrans-59.6-49.9172.9171.60000110.3F11 G12 Q13 C17 H18 L19 V82 P84 I173 M176F11-V15 HydrophobicContact CD1-CG2 4.35Å; F11-V15 HydrophobicContact CE1-CG2 4.06Å; F11-V15 HydrophobicContact CZ-CG2 4.4Å; F11-V15 WeakPolarHBondContact O-CG2 3.28Å; F11-V15 PolarHBondContact O-N 3.33Å; F11-V15 VanDerWaalsContact O-N 3.07Å; G12-V15 PolarHBondContact O-N 3.49Å; Q13-V15 PolarHBondContact O-N 3.39Å; V15-C17 PolarHBondContact O-N 3.29Å; V15-H18 PolarHBondContact O-N 3.03Å; V15-L19 HydrophobicContact CG1-CD1 3.87Å; V15-L19 HydrophobicContact CG1-CG 4.21Å; V15-L19 VanDerWaalsContact O-CG 3.25Å; V15-L19 WeakPolarHBondContact O-CG 3.32Å; V15-L19 PolarHBondContact O-N 2.87Å; V15-V82 HydrophobicContact CG1-CG1 4Å; V15-P84 HydrophobicContact CB-CB 4.08Å; V15-P84 HydrophobicContact CB-CG 4.46Å; V15-P84 HydrophobicContact CG1-CB 4.2Å; V15-P84 HydrophobicContact CG2-CB 3.93Å; V15-I173 HydrophobicContact CG2-CB 4.47Å; V15-I173 HydrophobicContact CG2-CG1 4.16Å; V15-I173 HydrophobicContact CG2-CG2 4.43Å; V15-M176 HydrophobicContact CG1-CB 4.12Å; V15-M176 HydrophobicContact CG2-CB 4.14Å; V15-M176 HydrophobicContact CG2-CG 4.31Å
16Y98.9Very high98.4Very high0 Ų042.1 Ų42.10%022%0.217CC..Hα-helixtrans-52.7-50.5176162.9-93000112.4V5 G12 Q13 H18 L19 R20 V26 V29 L42 E45 A46 D49 V51V5-Y16 HydrophobicContact CG2-CD2 4.39Å; G12-Y16 WeakPolarHBondContact O-CB 3.35Å; G12-Y16 PolarHBondContact O-N 3.22Å; Q13-Y16 WeakPolarHBondContact O-CB 3.23Å; Q13-Y16 PolarHBondContact O-N 3.4Å; Y16-H18 VanDerWaalsContact C-N 3.34Å; Y16-H18 PolarHBondContact O-N 3.03Å; Y16-L19 PolarHBondContact O-N 3.23Å; Y16-R20 HydrophobicContact CE2-CG 4.38Å; Y16-R20 PolarHBondContact O-N 3.07Å; Y16-R20 VanDerWaalsContact O-N 3.13Å; Y16-R20 WeakPolarHBondContact OH-CD 3.2Å; Y16-V26 HydrophobicContact CD2-CB 4.16Å; Y16-V26 HydrophobicContact CD2-CG1 3.83Å; Y16-V26 HydrophobicContact CD2-CG2 3.92Å; Y16-V26 HydrophobicContact CE2-CB 3.82Å; Y16-V26 HydrophobicContact CE2-CG1 3.68Å; Y16-V26 HydrophobicContact CE2-CG2 3.96Å; Y16-V29 HydrophobicContact CD2-CG2 3.84Å; Y16-V29 HydrophobicContact CE2-CG2 3.82Å; Y16-L42 VanDerWaalsContact CB-CD1 3.46Å; Y16-L42 HydrophobicContact CD1-CD1 4.39Å; Y16-L42 HydrophobicContact CD2-CD1 4.22Å; Y16-L42 HydrophobicContact CG-CD1 3.79Å; Y16-E45 HydrophobicContact CD1-CG 4.47Å; Y16-E45 HydrophobicContact CE1-CB 4.46Å; Y16-E45 HydrophobicContact CE1-CG 4.23Å; Y16-A46 HydrophobicContact CE1-CB 4.46Å; Y16-A46 HydrophobicContact CE2-CB 4.08Å; Y16-D49 VanDerWaalsContact CE1-OD2 3.31Å; Y16-D49 WeakPolarHBondContact CE1-OD2 3.45Å; Y16-D49 VanDerWaalsContact OH-CB 3.24Å; Y16-D49 WeakPolarHBondContact OH-CB 3.35Å; Y16-D49 PolarHBondContact OH-OD2 2.89Å; Y16-V51 HydrophobicContact CE2-CG2 4.35Å; Y16-V51 VanDerWaalsContact OH-CG2 3.28Å; Y16-V51 WeakPolarHBondContact OH-CG2 3.32Å
17C98.8Very high98.4Very high22 Ų2242.7 Ų42.715%0.14922%0.221CC..Hα-helixtrans-60-43.4-180-72.50000112Q13 E14 V15 R20 K21Q13-C17 PolarHBondContact O-N 2.81Å; Q13-C17 PolarHBondContact O-SG 2.94Å; E14-C17 PolarHBondContact O-N 3.4Å; V15-C17 PolarHBondContact O-N 3.29Å; C17-R20 PolarHBondContact O-N 3.42Å; C17-K21 WeakPolarHBondContact O-CG 3.44Å; C17-K21 PolarHBondContact O-N 2.92Å
18H98.8Very high98.5Very high65 Ų6542.5 Ų42.530%0.30122%0.218SC..Hα-helixtrans-70-37.8179.7-74.676000112.6E14 V15 Y16 R20 K21 E22 V177E14-H18 PolarHBondContact O-N 3Å; E14-H18 PolarHBondContact O-ND1 3.03Å; E14-H18 IonicContact OE2-CE1 3.82Å; E14-H18 PolarHBondContact OE2-CE1 2.72Å; E14-H18 IonicContact OE2-ND1 2.72Å; V15-H18 PolarHBondContact O-N 3.03Å; Y16-H18 VanDerWaalsContact C-N 3.34Å; Y16-H18 PolarHBondContact O-N 3.03Å; H18-R20 VanDerWaalsContact C-N 3.3Å; H18-R20 PolarHBondContact O-N 3.44Å; H18-K21 PolarHBondContact O-N 3.13Å; H18-E22 WeakPolarHBondContact O-CG 3.31Å; H18-E22 PolarHBondContact O-N 2.86Å; H18-V177 HydrophobicContact CB-CG2 3.52Å
19L98.8Very high98.5Very high0 Ų041.2 Ų41.20%021%0.212CC..Hα-helixtrans-60.4-40.9175-67.2174.8000111.6I3 V5 V15 Y16 E22 H24 V82 V180I3-L19 HydrophobicContact CD1-CD1 4.29Å; I3-L19 HydrophobicContact CD1-CD2 4.27Å; I3-L19 HydrophobicContact CG2-CD1 4.3Å; V5-L19 HydrophobicContact CG2-CD1 4.17Å; V15-L19 HydrophobicContact CG1-CD1 3.87Å; V15-L19 HydrophobicContact CG1-CG 4.21Å; V15-L19 VanDerWaalsContact O-CG 3.25Å; V15-L19 WeakPolarHBondContact O-CG 3.32Å; V15-L19 PolarHBondContact O-N 2.87Å; Y16-L19 PolarHBondContact O-N 3.23Å; L19-E22 PolarHBondContact O-N 3.02Å; L19-H24 VanDerWaalsContact O-CB 3.28Å; L19-H24 WeakPolarHBondContact O-CB 3.44Å; L19-H24 PolarHBondContact O-CD2 3.44Å; L19-H24 PolarHBondContact O-N 3.07Å; L19-H24 VanDerWaalsContact O-N 3.11Å; L19-V82 HydrophobicContact CD1-CB 4.32Å; L19-V82 HydrophobicContact CD1-CG1 4.18Å; L19-V82 HydrophobicContact CD1-CG2 4.19Å; L19-V180 HydrophobicContact CD2-CB 3.86Å; L19-V180 HydrophobicContact CD2-CG1 3.97Å; L19-V180 HydrophobicContact CD2-CG2 3.65Å
20R98.6Very high98.6Very high93 Ų9339.9 Ų39.935%0.35120%0.203SC..Hα-helixtrans-67.3-40.9174.8-68.5-172.774.9-140.79.5112.5Y16 C17 H18 E22 G23 V26 D49Y16-R20 HydrophobicContact CE2-CG 4.38Å; Y16-R20 PolarHBondContact O-N 3.07Å; Y16-R20 VanDerWaalsContact O-N 3.13Å; Y16-R20 WeakPolarHBondContact OH-CD 3.2Å; C17-R20 PolarHBondContact O-N 3.42Å; H18-R20 VanDerWaalsContact C-N 3.3Å; H18-R20 PolarHBondContact O-N 3.44Å; R20-E22 PolarHBondContact O-N 3.24Å; R20-G23 WeakPolarHBondContact O-CA 3.28Å; R20-G23 PolarHBondContact O-N 3.31Å; R20-V26 HydrophobicContact CG-CB 4.35Å; R20-V26 HydrophobicContact CG-CG2 3.65Å; R20-D49 IonicContact CZ-OD1 3.67Å; R20-D49 IonicContact CZ-OD2 3.88Å; R20-D49 VanDerWaalsContact NH1-CB 3.26Å; R20-D49 IonicContact NH1-OD1 3.88Å; R20-D49 PolarHBondContact NH1-OD1 3.39Å; R20-D49 IonicContact NH1-OD2 3.24Å; R20-D49 PolarHBondContact NH1-OD2 3.25Å
21K98.4Very high98.6Very high161 Ų16136.1 Ų36.170%0.718%0.184SC*.Hα-helixtrans-60-33.1175.3-74.3171.7-176.6172.80112.7C17 H18 G23C17-K21 WeakPolarHBondContact O-CG 3.44Å; C17-K21 PolarHBondContact O-N 2.92Å; H18-K21 PolarHBondContact O-N 3.13Å; K21-G23 PolarHBondContact O-N 3.29Å
22E97.3Very high98.4Very high91 Ų9137.7 Ų37.743%0.42519%0.193SC..THydrogen-bonded Turntrans-77.45.9174.2-67.6-86.9146.100113.3H18 L19 R20 V177 R181H18-E22 WeakPolarHBondContact O-CG 3.31Å; H18-E22 PolarHBondContact O-N 2.86Å; L19-E22 PolarHBondContact O-N 3.02Å; R20-E22 PolarHBondContact O-N 3.24Å; E22-V177 HydrophobicContact CG-CG1 3.79Å; E22-R181 IonicContact OE1-NH2 2.93Å; E22-R181 PolarHBondContact OE1-NH2 3.09Å; E22-R181 IonicContact OE2-CZ 3.45Å; E22-R181 IonicContact OE2-NE 3.39Å; E22-R181 PolarHBondContact OE2-NE 2.99Å; E22-R181 IonicContact OE2-NH2 2.76Å; E22-R181 PolarHBondContact OE2-NH2 3.24Å
23G98Very high98.3Very high64 Ų6440.3 Ų40.366%0.6621%0.21SC*.THydrogen-bonded Turntrans79.615.6176.800000114.2R20 K21R20-G23 WeakPolarHBondContact O-CA 3.28Å; R20-G23 PolarHBondContact O-N 3.31Å; K21-G23 PolarHBondContact O-N 3.29Å
24H98.6Very high98.1Very high27 Ų2742.7 Ų42.713%0.12522%0.224CC..  trans-77.7145.1170.7-55.5-35.8000111.3I3 L19 V180I3-H24 HydrophobicContact CD1-CB 3.67Å; I3-H24 HydrophobicContact CG1-CB 4.38Å; L19-H24 VanDerWaalsContact O-CB 3.28Å; L19-H24 WeakPolarHBondContact O-CB 3.44Å; L19-H24 PolarHBondContact O-CD2 3.44Å; L19-H24 PolarHBondContact O-N 3.07Å; L19-H24 VanDerWaalsContact O-N 3.11Å; H24-V180 VanDerWaalsContact NE2-CG1 3.34Å; H24-V180 WeakPolarHBondContact NE2-CG1 3.49Å
25E98.7Very high97.8Very high107 Ų10747.2 Ų47.250%0.524%0.243SC..EExtended strand (participates in β ladder)trans-89.9107.7175.7-175.9-174.1173.500108.1M1 K2 I3 V27M1-E25 PolarHBondContact O-N 3.22Å; K2-E25 CarbonylContact C-O 3.53Å; K2-E25 WeakPolarHBondContact CA-O 3.24Å; K2-E25 VanDerWaalsContact CE-OE2 3.23Å; K2-E25 WeakPolarHBondContact CE-OE2 3.49Å; K2-E25 HydrophobicContact CG-CB 4.46Å; K2-E25 WeakPolarHBondContact CG-OE2 3.39Å; I3-E25 PolarHBondContact N-O 3.25Å; E25-V27 HydrophobicContact CG-CG1 4.03Å; E25-V27 PolarHBondContact O-N 2.94Å
26V98.8Very high97.5Very high9 Ų954.1 Ų54.16%0.05528%0.28CS..EExtended strand (participates in β ladder)trans-81105.8171.7-177.20000108.4I3 V5 Y16 R20 V29 V51I3-V26 CarbonylContact O-C 3.47Å; I3-V26 VanDerWaalsContact O-CA 3.28Å; I3-V26 WeakPolarHBondContact O-CA 3.5Å; V5-V26 HydrophobicContact CG2-CG1 3.96Å; V5-V26 HydrophobicContact CG2-CG2 4.39Å; Y16-V26 HydrophobicContact CD2-CB 4.16Å; Y16-V26 HydrophobicContact CD2-CG1 3.83Å; Y16-V26 HydrophobicContact CD2-CG2 3.92Å; Y16-V26 HydrophobicContact CE2-CB 3.82Å; Y16-V26 HydrophobicContact CE2-CG1 3.68Å; Y16-V26 HydrophobicContact CE2-CG2 3.96Å; R20-V26 HydrophobicContact CG-CB 4.35Å; R20-V26 HydrophobicContact CG-CG2 3.65Å; V26-V29 HydrophobicContact CG1-CG2 3.89Å; V26-V51 HydrophobicContact CG1-CG1 4.14Å; V26-V51 WeakPolarHBondContact O-CG1 3.46Å
27V98.8Very high97.1Very high15 Ų1557.8 Ų57.89%0.09132%0.318CS..EExtended strand (participates in β ladder)trans-82.2-17.8-174-65.30000113.3K2 I3 E25 L76 A78K2-V27 HydrophobicContact CB-CG1 3.7Å; K2-V27 HydrophobicContact CD-CG1 4.02Å; K2-V27 HydrophobicContact CG-CG1 3.82Å; I3-V27 WeakPolarHBondContact O-CG2 3.43Å; I3-V27 PolarHBondContact O-N 2.77Å; E25-V27 HydrophobicContact CG-CG1 4.03Å; E25-V27 PolarHBondContact O-N 2.94Å; V27-L76 HydrophobicContact CB-CB 4.27Å; V27-L76 HydrophobicContact CG2-CB 3.94Å; V27-A78 HydrophobicContact CG2-CB 3.95Å
28G98.8Very high96.8Very high0 Ų064.7 Ų64.70%035%0.345CS..EExtended strand (participates in β ladder)trans-174.8155.4172.100000112.6A4 V5 P52A4-G28 WeakPolarHBondContact CA-O 3.34Å; V5-G28 PolarHBondContact N-O 3.18Å; G28-P52 WeakPolarHBondContact CA-O 3.36Å
29V98.8Very high96.7Very high0 Ų062.8 Ų62.80%034%0.341CS..EExtended strand (participates in β ladder)trans-121.9126.5179.1173.10000109.4V5 Y16 V26 L42 A46 V51 P52 V53 F54V5-V29 HydrophobicContact CB-CG2 4.34Å; V5-V29 CarbonylContact O-C 3.57Å; V5-V29 WeakPolarHBondContact O-CA 3.19Å; Y16-V29 HydrophobicContact CD2-CG2 3.84Å; Y16-V29 HydrophobicContact CE2-CG2 3.82Å; V26-V29 HydrophobicContact CG1-CG2 3.89Å; V29-L42 HydrophobicContact CG1-CD1 3.84Å; V29-L42 HydrophobicContact CG1-CD2 3.94Å; V29-L42 HydrophobicContact CG1-CG 3.6Å; V29-L42 HydrophobicContact CG2-CD1 4.45Å; V29-A46 HydrophobicContact CB-CB 3.91Å; V29-A46 HydrophobicContact CG1-CB 4.19Å; V29-A46 HydrophobicContact CG2-CB 3.59Å; V29-V51 HydrophobicContact CG2-CG1 4.04Å; V29-P52 PolarHBondContact N-O 2.96Å; V29-V53 HydrophobicContact CB-CG2 4.29Å; V29-V53 CarbonylContact O-C 3.5Å; V29-V53 WeakPolarHBondContact O-CA 3.45Å; V29-F54 PolarHBondContact O-N 3.27Å
30F98.5Very high96.6Very high3 Ų363.6 Ų63.61%0.01335%0.345CS..EExtended strand (participates in β ladder)trans-113.3112.1176.5-60.1-101.8000108.1A4 V5 I6 G7 F54 Y56 W59 Y73 L76A4-F30 HydrophobicContact CB-CE2 4.25Å; V5-F30 PolarHBondContact O-N 3.31Å; I6-F30 CarbonylContact C-O 3.53Å; I6-F30 WeakPolarHBondContact CA-O 3.23Å; I6-F30 HydrophobicContact CB-CB 4.31Å; I6-F30 HydrophobicContact CG1-CB 4.06Å; I6-F30 HydrophobicContact CG1-CD2 3.91Å; I6-F30 HydrophobicContact CG1-CG 4.24Å; I6-F30 HydrophobicContact CG2-CB 4.07Å; G7-F30 PolarHBondContact N-O 3.49Å; F30-F54 WeakPolarHBondContact CA-O 3.3Å; F30-F54 HydrophobicContact CD1-CB 3.6Å; F30-F54 AromaticContact CD1-CD2 3.98Å; F30-F54 HydrophobicContact CD1-CD2 3.98Å; F30-F54 HydrophobicContact CD1-CG 4.01Å; F30-F54 HydrophobicContact CD2-CD2 4.45Å; F30-F54 HydrophobicContact CE1-CB 3.86Å; F30-F54 AromaticContact CE1-CD2 3.61Å; F30-F54 HydrophobicContact CE1-CD2 3.61Å; F30-F54 HydrophobicContact CE1-CE2 4.3Å; F30-F54 AromaticContact CE1-CG 3.75Å; F30-F54 HydrophobicContact CE1-CG 3.75Å; F30-F54 HydrophobicContact CE2-CD2 4.11Å; F30-F54 HydrophobicContact CE2-CE2 4.48Å; F30-F54 HydrophobicContact CG-CB 4.3Å; F30-F54 HydrophobicContact CG-CD2 4.37Å; F30-F54 AromaticContact CZ-CD2 3.67Å; F30-F54 HydrophobicContact CZ-CD2 3.67Å; F30-F54 AromaticContact CZ-CE2 4Å; F30-F54 HydrophobicContact CZ-CE2 4Å; F30-F54 HydrophobicContact CZ-CG 4.26Å; F30-Y56 HydrophobicContact CD1-CD2 4.12Å; F30-Y56 AromaticContact CD1-CE2 3.95Å; F30-Y56 HydrophobicContact CD1-CE2 3.95Å; F30-Y56 AromaticContact CE1-CE2 3.98Å; F30-Y56 HydrophobicContact CE1-CE2 3.98Å; F30-W59 HydrophobicContact CB-CH2 3.72Å; F30-W59 HydrophobicContact CB-CZ2 3.89Å; F30-W59 AromaticContact CD1-CH2 3.44Å; F30-W59 HydrophobicContact CD1-CH2 3.44Å; F30-W59 VanDerWaalsContact CD1-CH2 3.44Å; F30-W59 HydrophobicContact CD1-CZ2 4.24Å; F30-W59 HydrophobicContact CD1-CZ3 4.11Å; F30-W59 HydrophobicContact CE1-CH2 4.25Å; F30-W59 AromaticContact CG-CH2 3.72Å; F30-W59 HydrophobicContact CG-CH2 3.72Å; F30-W59 HydrophobicContact CG-CZ2 4.37Å; F30-Y73 HydrophobicContact CE1-CD2 4.46Å; F30-Y73 AromaticContact CE2-CD2 3.83Å; F30-Y73 HydrophobicContact CE2-CD2 3.83Å; F30-Y73 AromaticContact CZ-CD2 3.66Å; F30-Y73 HydrophobicContact CZ-CD2 3.66Å; F30-Y73 HydrophobicContact CZ-CG 4.28Å; F30-L76 HydrophobicContact CE2-CD1 3.63Å; F30-L76 HydrophobicContact CZ-CD1 3.56Å
31T97.8Very high96.6Very high10 Ų1061.1 Ų61.16%0.06134%0.341CS..EExtended strand (participates in β ladder)trans-130.1-178.8-178.4-170.20000111.1G7 D40 V53 F54 K55G7-T31 VanDerWaalsContact O-CA 3.24Å; G7-T31 WeakPolarHBondContact O-CA 3.37Å; G7-T31 VanDerWaalsContact O-CB 3.26Å; G7-T31 WeakPolarHBondContact O-CB 3.47Å; G7-T31 PolarHBondContact O-OG1 3.26Å; T31-D40 HydrophobicContact CG2-CB 4.28Å; T31-D40 WeakPolarHBondContact OG1-CB 3.25Å; T31-D40 PolarHBondContact OG1-OD1 3.35Å; T31-V53 HydrophobicContact CG2-CG1 4.11Å; T31-F54 PolarHBondContact N-O 3.3Å; T31-K55 HydrophobicContact CG2-CG 4.06Å; T31-K55 WeakPolarHBondContact O-CA 3.4Å
32V95.5Very high96.6Very high35 Ų3553.5 Ų53.521%0.21231%0.308CS..PPolyproline II helixtrans-77153.1-180-67.90000112.3Q8 D40Q8-V32 HydrophobicContact CB-CG1 4.45Å; Q8-V32 HydrophobicContact CB-CG2 4.2Å; V32-D40 HydrophobicContact CG2-CB 4.02Å
33P95.3Very high96.6Very high55 Ų5549.1 Ų49.136%0.35729%0.288SS..PPolyproline II helixtrans-56.4148.8169.2-22.633.3000112.5K35P33-K35 PolarHBondContact O-N 2.9Å
34D94.7Very high96.6Very high80 Ų8049.5 Ų49.543%0.42827%0.274SS..PPolyproline II helixtrans-57.9137.1173-60.9-1.2000109.8K38 A39 K55D34-K38 WeakPolarHBondContact CA-O 3.37Å; D34-A39 VanDerWaalsContact OD1-CA 3.32Å; D34-A39 WeakPolarHBondContact OD1-CA 3.41Å; D34-A39 WeakPolarHBondContact OD1-CB 3.39Å; D34-K55 WeakPolarHBondContact OD1-CD 3.07Å; D34-K55 WeakPolarHBondContact OD1-CE 3.27Å; D34-K55 IonicContact OD1-NZ 3.72Å; D34-K55 PolarHBondContact OD1-NZ 3.11Å; D34-K55 IonicContact OD2-NZ 2.81Å
35K92.4Very high96.6Very high154 Ų15450.3 Ų50.367%0.6728%0.278SS*.BIsolated β-bridgetrans-120.3126.6-178.4-174.3179.4175.7-177.50109.6P33 G37 K38P33-K35 PolarHBondContact O-N 2.9Å; K35-G37 PolarHBondContact O-N 3.47Å; K35-K38 PolarHBondContact N-O 3.4Å; K35-K38 WeakPolarHBondContact O-CB 3.28Å; K35-K38 PolarHBondContact O-N 3.26Å
36D93.3Very high96.6Very high145 Ų14545.2 Ų45.278%0.77525%0.254SS*.THydrogen-bonded Turntrans52.639.2-179.9-52.6-41.8000112.7K38D36-K38 PolarHBondContact O-N 3Å
37G90.2Very high96.6Very high78 Ų7849 Ų4980%0.80427%0.271SS*.THydrogen-bonded Turntrans72.86.1-177.700000115K35K35-G37 PolarHBondContact O-N 3.47Å
38K93.8Very high96.6Very high167 Ų16755.5 Ų55.573%0.72630%0.298SS*.BIsolated β-bridgetrans-102117.1175.4-64.1179.9-179.2177.20109.9D34 K35 D36D34-K38 WeakPolarHBondContact CA-O 3.37Å; K35-K38 PolarHBondContact N-O 3.4Å; K35-K38 WeakPolarHBondContact O-CB 3.28Å; K35-K38 PolarHBondContact O-N 3.26Å; D36-K38 PolarHBondContact O-N 3Å
39A95.6Very high96.6Very high25 Ų2558.5 Ų58.521%0.20731%0.314CS..PPolyproline II helixtrans-74.9149.9171.900000111.3D34 L44D34-A39 VanDerWaalsContact OD1-CA 3.32Å; D34-A39 WeakPolarHBondContact OD1-CA 3.41Å; D34-A39 WeakPolarHBondContact OD1-CB 3.39Å; A39-L44 HydrophobicContact CB-CD1 3.95Å; A39-L44 HydrophobicContact CB-CD2 3.64Å; A39-L44 HydrophobicContact CB-CG 3.58Å
40D97.4Very high96.6Very high16 Ų1661.6 Ų61.69%0.08635%0.346CS..PPolyproline II helixtrans-66.4135.1174.6174.4-98.7000110.9Q8 S9 T31 V32 L42 G43 L44Q8-D40 WeakPolarHBondContact CB-OD2 3.44Å; S9-D40 PolarHBondContact N-OD2 3Å; T31-D40 HydrophobicContact CG2-CB 4.28Å; T31-D40 WeakPolarHBondContact OG1-CB 3.25Å; T31-D40 PolarHBondContact OG1-OD1 3.35Å; V32-D40 HydrophobicContact CG2-CB 4.02Å; D40-L42 VanDerWaalsContact C-N 3.31Å; D40-L42 PolarHBondContact O-N 3.45Å; D40-L42 VanDerWaalsContact OD1-CB 3.27Å; D40-L42 WeakPolarHBondContact OD1-CB 3.32Å; D40-L42 PolarHBondContact OD1-N 3.31Å; D40-G43 PolarHBondContact O-N 3.31Å; D40-G43 VanDerWaalsContact O-N 3.11Å; D40-G43 PolarHBondContact OD1-N 2.94Å; D40-L44 PolarHBondContact O-N 3.05Å
41P98.1Very high96.6Very high42 Ų4262.1 Ų62.127%0.27335%0.35SS..Hα-helixtrans-60-33.4-176.621.7-35.5000114.6S9 E45S9-P41 VanDerWaalsContact C-CG 3.46Å; P41-E45 PolarHBondContact O-N 2.84Å; P41-E45 VanDerWaalsContact O-N 3.1Å
42L98.5Very high96.6Very high0 Ų064.6 Ų64.60%037%0.366CS..Hα-helixtrans-67.4-44175.2162.264.3000110.4V5 G7 Q13 Y16 V29 D40 E45 A46V5-L42 HydrophobicContact CG1-CD1 4.34Å; V5-L42 HydrophobicContact CG1-CD2 4Å; G7-L42 WeakPolarHBondContact O-CD2 3.39Å; Q13-L42 HydrophobicContact CB-CB 4.21Å; Y16-L42 VanDerWaalsContact CB-CD1 3.46Å; Y16-L42 HydrophobicContact CD1-CD1 4.39Å; Y16-L42 HydrophobicContact CD2-CD1 4.22Å; Y16-L42 HydrophobicContact CG-CD1 3.79Å; V29-L42 HydrophobicContact CG1-CD1 3.84Å; V29-L42 HydrophobicContact CG1-CD2 3.94Å; V29-L42 HydrophobicContact CG1-CG 3.6Å; V29-L42 HydrophobicContact CG2-CD1 4.45Å; D40-L42 VanDerWaalsContact C-N 3.31Å; D40-L42 PolarHBondContact O-N 3.45Å; D40-L42 VanDerWaalsContact OD1-CB 3.27Å; D40-L42 WeakPolarHBondContact OD1-CB 3.32Å; D40-L42 PolarHBondContact OD1-N 3.31Å; L42-E45 PolarHBondContact O-N 2.82Å; L42-A46 WeakPolarHBondContact O-CB 3.4Å; L42-A46 PolarHBondContact O-N 3.11Å; L42-A46 VanDerWaalsContact O-N 3.11Å
43G98.1Very high96.8Very high0 Ų064.6 Ų64.60%037%0.366CS..Hα-helixtrans-60.1-47.2174.900000112.6D40 E45 A46 E47D40-G43 PolarHBondContact O-N 3.31Å; D40-G43 VanDerWaalsContact O-N 3.11Å; D40-G43 PolarHBondContact OD1-N 2.94Å; G43-E45 VanDerWaalsContact C-N 3.35Å; G43-E45 PolarHBondContact O-N 3.46Å; G43-A46 PolarHBondContact O-N 3.13Å; G43-E47 WeakPolarHBondContact O-CB 3.48Å; G43-E47 VanDerWaalsContact O-CG 3.32Å; G43-E47 WeakPolarHBondContact O-CG 3.36Å; G43-E47 PolarHBondContact O-N 2.78Å
44L98.2Very high96.9Very high72 Ų7263.7 Ų63.738%0.37736%0.356SS..Hα-helixtrans-59-43.9179.1-77.5174000112.7A39 D40 K48A39-L44 HydrophobicContact CB-CD1 3.95Å; A39-L44 HydrophobicContact CB-CD2 3.64Å; A39-L44 HydrophobicContact CB-CG 3.58Å; D40-L44 PolarHBondContact O-N 3.05Å; L44-K48 WeakPolarHBondContact O-CG 3.39Å; L44-K48 PolarHBondContact O-N 3.01Å; L44-K48 VanDerWaalsContact O-N 3.16Å
45E98.6Very high97Very high43 Ų4362.8 Ų62.820%0.20135%0.349CS..Hα-helixtrans-67.5-44.3-179.9-15962-166.300111.4Q13 Y16 P41 L42 G43 E47 K48 D49Q13-E45 HydrophobicContact CG-CB 3.8Å; Q13-E45 HydrophobicContact CG-CG 4.11Å; Q13-E45 PolarHBondContact NE2-OE2 3.28Å; Y16-E45 HydrophobicContact CD1-CG 4.47Å; Y16-E45 HydrophobicContact CE1-CB 4.46Å; Y16-E45 HydrophobicContact CE1-CG 4.23Å; P41-E45 PolarHBondContact O-N 2.84Å; P41-E45 VanDerWaalsContact O-N 3.1Å; L42-E45 PolarHBondContact O-N 2.82Å; G43-E45 VanDerWaalsContact C-N 3.35Å; G43-E45 PolarHBondContact O-N 3.46Å; E45-E47 VanDerWaalsContact C-N 3.34Å; E45-E47 PolarHBondContact O-N 3.17Å; E45-K48 WeakPolarHBondContact O-CB 3.37Å; E45-K48 PolarHBondContact O-N 3.08Å; E45-K48 IonicContact OE2-NZ 3.93Å; E45-K48 PolarHBondContact OE2-NZ 3.39Å; E45-D49 WeakPolarHBondContact O-CB 3.33Å; E45-D49 PolarHBondContact O-N 3.31Å; E45-D49 VanDerWaalsContact O-N 3.12Å
46A98.6Very high97Very high0 Ų056.9 Ų56.90%032%0.322CS..Hα-helixtrans-63.3-37.4177.600000113.1Y16 V29 L42 G43 D49 G50 V51 V53Y16-A46 HydrophobicContact CE1-CB 4.46Å; Y16-A46 HydrophobicContact CE2-CB 4.08Å; V29-A46 HydrophobicContact CB-CB 3.91Å; V29-A46 HydrophobicContact CG1-CB 4.19Å; V29-A46 HydrophobicContact CG2-CB 3.59Å; L42-A46 WeakPolarHBondContact O-CB 3.4Å; L42-A46 PolarHBondContact O-N 3.11Å; L42-A46 VanDerWaalsContact O-N 3.11Å; G43-A46 PolarHBondContact O-N 3.13Å; A46-D49 PolarHBondContact O-N 3.39Å; A46-G50 PolarHBondContact O-N 2.94Å; A46-V51 HydrophobicContact CB-CB 4.23Å; A46-V51 PolarHBondContact O-N 2.87Å; A46-V53 HydrophobicContact CB-CG2 3.57Å
47E98.4Very high97Very high90 Ų9054.5 Ų54.542%0.42132%0.317SS..Hα-helixtrans-62.8-44.8173.9-77168.3-172.400111.9G43 E45 D49 G50 V53 K55G43-E47 WeakPolarHBondContact O-CB 3.48Å; G43-E47 VanDerWaalsContact O-CG 3.32Å; G43-E47 WeakPolarHBondContact O-CG 3.36Å; G43-E47 PolarHBondContact O-N 2.78Å; E45-E47 VanDerWaalsContact C-N 3.34Å; E45-E47 PolarHBondContact O-N 3.17Å; E47-D49 PolarHBondContact O-N 3.41Å; E47-G50 PolarHBondContact O-N 3.47Å; E47-G50 VanDerWaalsContact O-N 3.07Å; E47-V53 HydrophobicContact CG-CB 3.98Å; E47-V53 HydrophobicContact CG-CG1 4.49Å; E47-V53 HydrophobicContact CG-CG2 3.66Å; E47-K55 WeakPolarHBondContact OE1-CE 3.48Å; E47-K55 IonicContact OE1-NZ 3.39Å; E47-K55 PolarHBondContact OE1-NZ 3.34Å; E47-K55 VanDerWaalsContact OE1-NZ 3.09Å
48K98.4Very high97.1Very high151 Ų15157.6 Ų57.666%0.65730%0.304SS*.Hα-helixtrans-59.1-36.1175.8-69.1170.8-162.7163.90112L44 E45 G50L44-K48 WeakPolarHBondContact O-CG 3.39Å; L44-K48 PolarHBondContact O-N 3.01Å; L44-K48 VanDerWaalsContact O-N 3.16Å; E45-K48 WeakPolarHBondContact O-CB 3.37Å; E45-K48 PolarHBondContact O-N 3.08Å; E45-K48 IonicContact OE2-NZ 3.93Å; E45-K48 PolarHBondContact OE2-NZ 3.39Å; K48-G50 PolarHBondContact O-N 3.3Å
49D98.4Very high97.3Very high62 Ų6250.3 Ų50.333%0.33227%0.272SS..THydrogen-bonded Turntrans-79.9-3-179.4-75.9-44.5000113.9Y16 R20 E45 A46 E47 V51Y16-D49 VanDerWaalsContact CE1-OD2 3.31Å; Y16-D49 WeakPolarHBondContact CE1-OD2 3.45Å; Y16-D49 VanDerWaalsContact OH-CB 3.24Å; Y16-D49 WeakPolarHBondContact OH-CB 3.35Å; Y16-D49 PolarHBondContact OH-OD2 2.89Å; R20-D49 IonicContact CZ-OD1 3.67Å; R20-D49 IonicContact CZ-OD2 3.88Å; R20-D49 VanDerWaalsContact NH1-CB 3.26Å; R20-D49 IonicContact NH1-OD1 3.88Å; R20-D49 PolarHBondContact NH1-OD1 3.39Å; R20-D49 IonicContact NH1-OD2 3.24Å; R20-D49 PolarHBondContact NH1-OD2 3.25Å; E45-D49 WeakPolarHBondContact O-CB 3.33Å; E45-D49 PolarHBondContact O-N 3.31Å; E45-D49 VanDerWaalsContact O-N 3.12Å; A46-D49 PolarHBondContact O-N 3.39Å; E47-D49 PolarHBondContact O-N 3.41Å; D49-V51 VanDerWaalsContact C-N 3.26Å; D49-V51 HydrophobicContact CB-CG2 4.3Å; D49-V51 PolarHBondContact O-N 3.23Å
50G98.4Very high97.3Very high65 Ų6552.8 Ų52.867%0.6728%0.276SS*.THydrogen-bonded Turntrans72.415.7-178.200000114.2A46 E47 K48A46-G50 PolarHBondContact O-N 2.94Å; E47-G50 PolarHBondContact O-N 3.47Å; E47-G50 VanDerWaalsContact O-N 3.07Å; K48-G50 PolarHBondContact O-N 3.3Å
51V98.7Very high97.1Very high15 Ų1553.7 Ų53.79%0.09129%0.286CS..  trans-79.6137.5175.9175.40000109.3Y16 V26 V29 A46 D49 V53Y16-V51 HydrophobicContact CE2-CG2 4.35Å; Y16-V51 VanDerWaalsContact OH-CG2 3.28Å; Y16-V51 WeakPolarHBondContact OH-CG2 3.32Å; V26-V51 HydrophobicContact CG1-CG1 4.14Å; V26-V51 WeakPolarHBondContact O-CG1 3.46Å; V29-V51 HydrophobicContact CG2-CG1 4.04Å; A46-V51 HydrophobicContact CB-CB 4.23Å; A46-V51 PolarHBondContact O-N 2.87Å; D49-V51 VanDerWaalsContact C-N 3.26Å; D49-V51 HydrophobicContact CB-CG2 4.3Å; D49-V51 PolarHBondContact O-N 3.23Å; V51-V53 WeakPolarHBondContact O-CG2 3.06Å; V51-V53 PolarHBondContact O-N 3.01Å
52P98.6Very high96.9Very high62 Ų6262 Ų6240%0.40332%0.318SS..  trans-57.3124.3175.6-25.935.2000112.1G28 V29 F54G28-P52 WeakPolarHBondContact CA-O 3.36Å; V29-P52 PolarHBondContact N-O 2.96Å; P52-F54 HydrophobicContact CB-CE2 3.76Å; P52-F54 HydrophobicContact CB-CZ 3.96Å
53V98.6Very high96.5Very high34 Ų3464.9 Ų64.921%0.20635%0.347CS..EExtended strand (participates in β ladder)trans-114132.6178.6-1780000110.9V29 T31 A46 E47 V51 K55V29-V53 HydrophobicContact CB-CG2 4.29Å; V29-V53 CarbonylContact O-C 3.5Å; V29-V53 WeakPolarHBondContact O-CA 3.45Å; T31-V53 HydrophobicContact CG2-CG1 4.11Å; A46-V53 HydrophobicContact CB-CG2 3.57Å; E47-V53 HydrophobicContact CG-CB 3.98Å; E47-V53 HydrophobicContact CG-CG1 4.49Å; E47-V53 HydrophobicContact CG-CG2 3.66Å; V51-V53 WeakPolarHBondContact O-CG2 3.06Å; V51-V53 PolarHBondContact O-N 3.01Å; V53-K55 HydrophobicContact CG1-CG 4.24Å
54F98Very high96.3Very high36 Ų3671.9 Ų71.916%0.15838%0.379CS..EExtended strand (participates in β ladder)trans-123.1126.6-179.4-54.2-88.8000110.2V29 F30 T31 P52 Y56 K72 L76V29-F54 PolarHBondContact O-N 3.27Å; F30-F54 WeakPolarHBondContact CA-O 3.3Å; F30-F54 HydrophobicContact CD1-CB 3.6Å; F30-F54 AromaticContact CD1-CD2 3.98Å; F30-F54 HydrophobicContact CD1-CD2 3.98Å; F30-F54 HydrophobicContact CD1-CG 4.01Å; F30-F54 HydrophobicContact CD2-CD2 4.45Å; F30-F54 HydrophobicContact CE1-CB 3.86Å; F30-F54 AromaticContact CE1-CD2 3.61Å; F30-F54 HydrophobicContact CE1-CD2 3.61Å; F30-F54 HydrophobicContact CE1-CE2 4.3Å; F30-F54 AromaticContact CE1-CG 3.75Å; F30-F54 HydrophobicContact CE1-CG 3.75Å; F30-F54 HydrophobicContact CE2-CD2 4.11Å; F30-F54 HydrophobicContact CE2-CE2 4.48Å; F30-F54 HydrophobicContact CG-CB 4.3Å; F30-F54 HydrophobicContact CG-CD2 4.37Å; F30-F54 AromaticContact CZ-CD2 3.67Å; F30-F54 HydrophobicContact CZ-CD2 3.67Å; F30-F54 AromaticContact CZ-CE2 4Å; F30-F54 HydrophobicContact CZ-CE2 4Å; F30-F54 HydrophobicContact CZ-CG 4.26Å; T31-F54 PolarHBondContact N-O 3.3Å; P52-F54 HydrophobicContact CB-CE2 3.76Å; P52-F54 HydrophobicContact CB-CZ 3.96Å; F54-Y56 HydrophobicContact CB-CD2 4.04Å; F54-Y56 HydrophobicContact CB-CE2 3.56Å; F54-Y56 HydrophobicContact CD1-CE2 4.23Å; F54-Y56 HydrophobicContact CG-CE2 4.17Å; F54-K72 HydrophobicContact CE1-CB 4.22Å; F54-K72 HydrophobicContact CE1-CD 4.28Å; F54-L76 HydrophobicContact CE2-CD1 3.93Å; F54-L76 HydrophobicContact CE2-CD2 4.22Å; F54-L76 HydrophobicContact CZ-CD2 4.19Å
55K96.3Very high96.3Very high61 Ų6169.1 Ų69.127%0.26537%0.367SS..EExtended strand (participates in β ladder)trans-118.774.7-175.1-62.8-175.9-174.5172.90111.1T31 D34 E47 V53T31-K55 HydrophobicContact CG2-CG 4.06Å; T31-K55 WeakPolarHBondContact O-CA 3.4Å; D34-K55 WeakPolarHBondContact OD1-CD 3.07Å; D34-K55 WeakPolarHBondContact OD1-CE 3.27Å; D34-K55 IonicContact OD1-NZ 3.72Å; D34-K55 PolarHBondContact OD1-NZ 3.11Å; D34-K55 IonicContact OD2-NZ 2.81Å; E47-K55 WeakPolarHBondContact OE1-CE 3.48Å; E47-K55 IonicContact OE1-NZ 3.39Å; E47-K55 PolarHBondContact OE1-NZ 3.34Å; E47-K55 VanDerWaalsContact OE1-NZ 3.09Å; V53-K55 HydrophobicContact CG1-CG 4.24Å
56Y94Very high96.2Very high31 Ų3168.5 Ų68.512%0.12237%0.365CS..  trans-87125.1-177.9-62.5-64.8000111.7F30 F54 R58 V69 K72F30-Y56 HydrophobicContact CD1-CD2 4.12Å; F30-Y56 AromaticContact CD1-CE2 3.95Å; F30-Y56 HydrophobicContact CD1-CE2 3.95Å; F30-Y56 AromaticContact CE1-CE2 3.98Å; F30-Y56 HydrophobicContact CE1-CE2 3.98Å; F54-Y56 HydrophobicContact CB-CD2 4.04Å; F54-Y56 HydrophobicContact CB-CE2 3.56Å; F54-Y56 HydrophobicContact CD1-CE2 4.23Å; F54-Y56 HydrophobicContact CG-CE2 4.17Å; Y56-R58 PolarHBondContact O-N 3.24Å; Y56-V69 HydrophobicContact CD1-CG2 3.75Å; Y56-V69 HydrophobicContact CD2-CG1 3.9Å; Y56-V69 HydrophobicContact CD2-CG2 4.21Å; Y56-V69 HydrophobicContact CE1-CG2 3.6Å; Y56-V69 HydrophobicContact CE2-CB 4.32Å; Y56-V69 HydrophobicContact CE2-CG1 3.72Å; Y56-V69 HydrophobicContact CE2-CG2 4.09Å; Y56-V69 HydrophobicContact CG-CG1 4.48Å; Y56-V69 HydrophobicContact CG-CG2 4.04Å; Y56-K72 WeakPolarHBondContact OH-CD 3.31Å
57S92.1Very high96Very high94 Ų9473.5 Ų73.566%0.65740%0.398SS*.SBendtrans-71.3-20.2173.758.30000113.3
58R93.6Very high95.9Very high144 Ų14473.1 Ų73.154%0.54340%0.399SS..  trans-155.8150.8176.162.6-179.4-176.6-178.9-1.1110.1Y56 L66Y56-R58 PolarHBondContact O-N 3.24Å; R58-L66 HydrophobicContact CG-CD1 4.11Å; R58-L66 WeakPolarHBondContact O-CD1 3.07Å
59W95.9Very high95.8Very high14 Ų1466 Ų665%0.05337%0.368CS..SBendtrans-101.6-15.7176.8-64.879.5000113.7I6 F30 L66 V69 I90 P91 I94I6-W59 HydrophobicContact CG2-CH2 4.17Å; I6-W59 HydrophobicContact CG2-CZ2 3.95Å; F30-W59 HydrophobicContact CB-CH2 3.72Å; F30-W59 HydrophobicContact CB-CZ2 3.89Å; F30-W59 AromaticContact CD1-CH2 3.44Å; F30-W59 HydrophobicContact CD1-CH2 3.44Å; F30-W59 VanDerWaalsContact CD1-CH2 3.44Å; F30-W59 HydrophobicContact CD1-CZ2 4.24Å; F30-W59 HydrophobicContact CD1-CZ3 4.11Å; F30-W59 HydrophobicContact CE1-CH2 4.25Å; F30-W59 AromaticContact CG-CH2 3.72Å; F30-W59 HydrophobicContact CG-CH2 3.72Å; F30-W59 HydrophobicContact CG-CZ2 4.37Å; W59-L66 PolarHBondContact O-N 2.92Å; W59-V69 HydrophobicContact CD2-CG1 4.42Å; W59-V69 HydrophobicContact CE3-CG1 3.51Å; W59-V69 HydrophobicContact CZ3-CG1 3.7Å; W59-I90 HydrophobicContact CD2-CD1 3.74Å; W59-I90 HydrophobicContact CE3-CD1 4.32Å; W59-I90 HydrophobicContact CE3-CG2 4.45Å; W59-I90 HydrophobicContact CG-CD1 4.15Å; W59-I90 HydrophobicContact CH2-CD1 4.11Å; W59-I90 HydrophobicContact CZ2-CD1 3.53Å; W59-I90 HydrophobicContact CZ3-CD1 4.48Å; W59-I90 HydrophobicContact CZ3-CG2 4.44Å; W59-P91 HydrophobicContact CB-CG 3.8Å; W59-I94 HydrophobicContact CE3-CD1 3.56Å; W59-I94 HydrophobicContact CZ3-CD1 3.44Å; W59-I94 VanDerWaalsContact CZ3-CD1 3.44Å; W59-I94 HydrophobicContact CZ3-CG2 4.41Å
60R95.5Very high95.8Very high77 Ų7764 Ų6429%0.29136%0.358SS..EExtended strand (participates in β ladder)trans-130.2152.9-174.4-63.2179.6179.7-86.49.6112G63 Q64 P91R60-G63 PolarHBondContact NH1-O 3.41Å; R60-Q64 CarbonylContact C-O 3.55Å; R60-Q64 WeakPolarHBondContact CA-O 3.46Å; R60-Q64 VanDerWaalsContact CB-O 3.24Å; R60-Q64 WeakPolarHBondContact CB-O 3.48Å; R60-P91 HydrophobicContact CG-CG 4.05Å; R60-P91 VanDerWaalsContact NH2-CA 3.31Å
61A94.4Very high95.7Very high34 Ų3463.6 Ų63.628%0.28135%0.348SS..EExtended strand (participates in β ladder)trans-133.3131.9162.600000108.8G63 Q64 L66A61-G63 PolarHBondContact O-N 3.12Å; A61-Q64 PolarHBondContact N-O 3.16Å; A61-Q64 PolarHBondContact O-N 3.23Å; A61-Q64 VanDerWaalsContact O-N 3.09Å; A61-L66 HydrophobicContact CB-CD2 3.67Å
62K92.8Very high95.7Very high218 Ų21867.9 Ų67.995%0.94837%0.365SS*.THydrogen-bonded Turntrans52.439.8-177.5-55.7178.7179179.30113.1Q64K62-Q64 PolarHBondContact O-N 2.81Å
63G91.1Very high95.7Very high59 Ų5965.2 Ų65.261%0.60835%0.347SS*.THydrogen-bonded Turntrans80.7-16-179.700000115.5R60 A61R60-G63 PolarHBondContact NH1-O 3.41Å; A61-G63 PolarHBondContact O-N 3.12Å
64Q94.5Very high95.6Very high147 Ų14769 Ų6969%0.68736%0.363SS*.EExtended strand (participates in β ladder)trans-94.9147-178.5-65.8-178.2-11.900111.8R60 A61 K62R60-Q64 CarbonylContact C-O 3.55Å; R60-Q64 WeakPolarHBondContact CA-O 3.46Å; R60-Q64 VanDerWaalsContact CB-O 3.24Å; R60-Q64 WeakPolarHBondContact CB-O 3.48Å; A61-Q64 PolarHBondContact N-O 3.16Å; A61-Q64 PolarHBondContact O-N 3.23Å; A61-Q64 VanDerWaalsContact O-N 3.09Å; K62-Q64 PolarHBondContact O-N 2.81Å
65A96.6Very high95.7Very high14 Ų1471.5 Ų71.512%0.11639%0.389CS..EExtended strand (participates in β ladder)trans-58.7140.517200000110.4P67 V70 P91A65-P67 WeakPolarHBondContact O-CD 3.12Å; A65-V70 HydrophobicContact CB-CG2 3.62Å; A65-P91 HydrophobicContact CB-CB 3.67Å; A65-P91 HydrophobicContact CB-CG 3.84Å
66L96.8Very high95.8Very high31 Ų3170 Ų7016%0.16238%0.384CS..PPolyproline II helixtrans-68.2120.6175.3-71.8178.3000109.8R58 W59 A61 D68 V69 V70R58-L66 HydrophobicContact CG-CD1 4.11Å; R58-L66 WeakPolarHBondContact O-CD1 3.07Å; W59-L66 PolarHBondContact O-N 2.92Å; A61-L66 HydrophobicContact CB-CD2 3.67Å; L66-D68 VanDerWaalsContact C-N 3.28Å; L66-D68 WeakPolarHBondContact CB-OD1 3.4Å; L66-D68 PolarHBondContact O-N 3.42Å; L66-V69 HydrophobicContact CB-CB 4.01Å; L66-V69 HydrophobicContact CB-CG2 3.58Å; L66-V69 HydrophobicContact CD1-CG2 3.94Å; L66-V69 HydrophobicContact CG-CG2 4.4Å; L66-V69 WeakPolarHBondContact O-CB 3.24Å; L66-V69 PolarHBondContact O-N 3.1Å; L66-V69 VanDerWaalsContact O-N 3.1Å; L66-V70 PolarHBondContact O-N 3.11Å
67P95.9Very high96Very high105 Ų10570.5 Ų70.568%0.68240%0.399SS*.Hα-helixtrans-59.5-35.2-173.6-27.635.7000114.1A65 V70 A71A65-P67 WeakPolarHBondContact O-CD 3.12Å; P67-V70 PolarHBondContact O-N 2.98Å; P67-A71 VanDerWaalsContact O-CB 3.32Å; P67-A71 WeakPolarHBondContact O-CB 3.27Å; P67-A71 PolarHBondContact O-N 3.13Å
68D95.6Very high96.3Very high82 Ų8266.8 Ų66.844%0.43937%0.374SS..Hα-helixtrans-69.8-36.3178.369-52.3000112.3L66 K72L66-D68 VanDerWaalsContact C-N 3.28Å; L66-D68 WeakPolarHBondContact CB-OD1 3.4Å; L66-D68 PolarHBondContact O-N 3.42Å; D68-K72 WeakPolarHBondContact O-CB 3.47Å; D68-K72 WeakPolarHBondContact O-CG 3.41Å; D68-K72 PolarHBondContact O-N 2.93Å
69V96.3Very high96.5Very high1 Ų162.1 Ų62.11%0.00636%0.358CS..Hα-helixtrans-64.4-48.4173.8179.20000110Y56 W59 L66 K72 Y73 I94Y56-V69 HydrophobicContact CD1-CG2 3.75Å; Y56-V69 HydrophobicContact CD2-CG1 3.9Å; Y56-V69 HydrophobicContact CD2-CG2 4.21Å; Y56-V69 HydrophobicContact CE1-CG2 3.6Å; Y56-V69 HydrophobicContact CE2-CB 4.32Å; Y56-V69 HydrophobicContact CE2-CG1 3.72Å; Y56-V69 HydrophobicContact CE2-CG2 4.09Å; Y56-V69 HydrophobicContact CG-CG1 4.48Å; Y56-V69 HydrophobicContact CG-CG2 4.04Å; W59-V69 HydrophobicContact CD2-CG1 4.42Å; W59-V69 HydrophobicContact CE3-CG1 3.51Å; W59-V69 HydrophobicContact CZ3-CG1 3.7Å; L66-V69 HydrophobicContact CB-CB 4.01Å; L66-V69 HydrophobicContact CB-CG2 3.58Å; L66-V69 HydrophobicContact CD1-CG2 3.94Å; L66-V69 HydrophobicContact CG-CG2 4.4Å; L66-V69 WeakPolarHBondContact O-CB 3.24Å; L66-V69 PolarHBondContact O-N 3.1Å; L66-V69 VanDerWaalsContact O-N 3.1Å; V69-K72 PolarHBondContact O-N 3.48Å; V69-Y73 WeakPolarHBondContact O-CB 3.41Å; V69-Y73 PolarHBondContact O-N 2.83Å; V69-I94 HydrophobicContact CG1-CD1 4.1Å
70V97.5Very high96.7Very high21 Ų2161.4 Ų61.413%0.12736%0.356CS..Hα-helixtrans-61.5-47179176.30000110.8A65 L66 P67 Y73 Q74 I94A65-V70 HydrophobicContact CB-CG2 3.62Å; L66-V70 PolarHBondContact O-N 3.11Å; P67-V70 PolarHBondContact O-N 2.98Å; V70-Y73 PolarHBondContact O-N 3.38Å; V70-Q74 HydrophobicContact CG1-CG 4.27Å; V70-Q74 WeakPolarHBondContact O-CB 3.43Å; V70-Q74 WeakPolarHBondContact O-CG 3.48Å; V70-Q74 PolarHBondContact O-N 3.24Å; V70-I94 HydrophobicContact CG2-CD1 4.31Å; V70-I94 HydrophobicContact CG2-CG1 4.34Å
71A97.6Very high96.8Very high55 Ų5557.8 Ų57.846%0.45534%0.342SS..Hα-helixtrans-62.4-45.2-18000000112.4P67 Y73 Q74 A75P67-A71 VanDerWaalsContact O-CB 3.32Å; P67-A71 WeakPolarHBondContact O-CB 3.27Å; P67-A71 PolarHBondContact O-N 3.13Å; A71-Y73 VanDerWaalsContact C-N 3.34Å; A71-Y73 PolarHBondContact O-N 3.28Å; A71-Q74 PolarHBondContact O-N 3.06Å; A71-A75 PolarHBondContact O-N 3.44Å; A71-A75 VanDerWaalsContact O-N 3.11Å
72K97.8Very high97Very high106 Ų10656.1 Ų56.146%0.46133%0.329SS..Hα-helixtrans-62.2-41.8176.5-79172.2172.9177.30112F54 Y56 D68 V69F54-K72 HydrophobicContact CE1-CB 4.22Å; F54-K72 HydrophobicContact CE1-CD 4.28Å; Y56-K72 WeakPolarHBondContact OH-CD 3.31Å; D68-K72 WeakPolarHBondContact O-CB 3.47Å; D68-K72 WeakPolarHBondContact O-CG 3.41Å; D68-K72 PolarHBondContact O-N 2.93Å; V69-K72 PolarHBondContact O-N 3.48Å
73Y98.5Very high97.3Very high5 Ų546 Ų462%0.0229%0.285CS..Hα-helixtrans-64.5-47.3176.4165.9-91.7000112.2A4 F30 V69 V70 A71 A75 L76 N81 I94 A97 P98A4-Y73 HydrophobicContact CB-CE2 4.16Å; F30-Y73 HydrophobicContact CE1-CD2 4.46Å; F30-Y73 AromaticContact CE2-CD2 3.83Å; F30-Y73 HydrophobicContact CE2-CD2 3.83Å; F30-Y73 AromaticContact CZ-CD2 3.66Å; F30-Y73 HydrophobicContact CZ-CD2 3.66Å; F30-Y73 HydrophobicContact CZ-CG 4.28Å; V69-Y73 WeakPolarHBondContact O-CB 3.41Å; V69-Y73 PolarHBondContact O-N 2.83Å; V70-Y73 PolarHBondContact O-N 3.38Å; A71-Y73 VanDerWaalsContact C-N 3.34Å; A71-Y73 PolarHBondContact O-N 3.28Å; Y73-A75 VanDerWaalsContact C-N 3.27Å; Y73-A75 PolarHBondContact O-N 2.79Å; Y73-L76 VanDerWaalsContact O-CB 3.32Å; Y73-L76 WeakPolarHBondContact O-CB 3.45Å; Y73-L76 WeakPolarHBondContact O-CG 3.13Å; Y73-L76 PolarHBondContact O-N 3.42Å; Y73-L76 VanDerWaalsContact O-N 3.08Å; Y73-N81 WeakPolarHBondContact CE2-OD1 3.39Å; Y73-N81 PolarHBondContact OH-ND2 2.89Å; Y73-N81 PolarHBondContact OH-OD1 2.94Å; Y73-I94 HydrophobicContact CD1-CB 4.34Å; Y73-I94 HydrophobicContact CD1-CG1 4Å; Y73-I94 HydrophobicContact CD1-CG2 4.01Å; Y73-I94 HydrophobicContact CD2-CG2 3.84Å; Y73-I94 HydrophobicContact CE1-CB 4.26Å; Y73-I94 HydrophobicContact CE1-CG1 4.39Å; Y73-I94 HydrophobicContact CE1-CG2 3.87Å; Y73-I94 HydrophobicContact CE2-CG2 3.67Å; Y73-I94 HydrophobicContact CG-CD1 4.42Å; Y73-I94 HydrophobicContact CG-CG1 4.31Å; Y73-I94 HydrophobicContact CG-CG2 4Å; Y73-I94 PolarHBondContact OH-O 3.04Å; Y73-A97 HydrophobicContact CE1-CB 3.66Å; Y73-P98 VanDerWaalsContact OH-CD 3.24Å; Y73-P98 WeakPolarHBondContact OH-CD 3.43Å; Y73-P98 WeakPolarHBondContact OH-CG 3.32Å
74Q97.8Very high97.6Very high115 Ų11543.2 Ų43.254%0.53726%0.256SS..Hα-helixtrans-61.2-36-179.5-76.1178.9-13.300112.4V70 A71 L76 G77V70-Q74 HydrophobicContact CG1-CG 4.27Å; V70-Q74 WeakPolarHBondContact O-CB 3.43Å; V70-Q74 WeakPolarHBondContact O-CG 3.48Å; V70-Q74 PolarHBondContact O-N 3.24Å; A71-Q74 PolarHBondContact O-N 3.06Å; Q74-L76 PolarHBondContact O-N 2.85Å; Q74-L76 VanDerWaalsContact O-N 3.13Å; Q74-G77 PolarHBondContact O-N 2.69Å
75A98.2Very high97.6Very high87 Ų8740.8 Ų40.872%0.71924%0.243SC*.THydrogen-bonded Turntrans-61.8-18.5177.500000113.9A71 Y73 G77A71-A75 PolarHBondContact O-N 3.44Å; A71-A75 VanDerWaalsContact O-N 3.11Å; Y73-A75 VanDerWaalsContact C-N 3.27Å; Y73-A75 PolarHBondContact O-N 2.79Å; A75-G77 VanDerWaalsContact C-N 3.35Å
76L98.4Very high97.2Very high30 Ų3042.2 Ų42.216%0.15725%0.252CS..THydrogen-bonded Turntrans-75.8-22.4178.6-55.1178000113.1V27 F30 F54 Y73 Q74 A78V27-L76 HydrophobicContact CB-CB 4.27Å; V27-L76 HydrophobicContact CG2-CB 3.94Å; F30-L76 HydrophobicContact CE2-CD1 3.63Å; F30-L76 HydrophobicContact CZ-CD1 3.56Å; F54-L76 HydrophobicContact CE2-CD1 3.93Å; F54-L76 HydrophobicContact CE2-CD2 4.22Å; F54-L76 HydrophobicContact CZ-CD2 4.19Å; Y73-L76 VanDerWaalsContact O-CB 3.32Å; Y73-L76 WeakPolarHBondContact O-CB 3.45Å; Y73-L76 WeakPolarHBondContact O-CG 3.13Å; Y73-L76 PolarHBondContact O-N 3.42Å; Y73-L76 VanDerWaalsContact O-N 3.08Å; Q74-L76 PolarHBondContact O-N 2.85Å; Q74-L76 VanDerWaalsContact O-N 3.13Å; L76-A78 PolarHBondContact O-N 3.39Å
77G98.3Very high96.6Very high42 Ų4244.6 Ų44.643%0.43327%0.271SS..  trans61.540.6-178.700000113.8Q74 A75Q74-G77 PolarHBondContact O-N 2.69Å; A75-G77 VanDerWaalsContact C-N 3.35Å
78A98.8Very high96.2Very high16 Ų1642.4 Ų42.413%0.13225%0.252CS..  trans-63.1136176.100000111.5A4 V27 L76A4-A78 HydrophobicContact CB-CB 3.83Å; V27-A78 HydrophobicContact CG2-CB 3.95Å; L76-A78 PolarHBondContact O-N 3.39Å
79E98.8Very high95.9Very high45 Ų4543.7 Ų43.721%0.2125%0.253CS..SBendtrans-94.6-22.8175.6-64.9174.6141.900112.2M1 K2 P98 R99 H100M1-E79 VanDerWaalsContact CA-OE2 3.23Å; M1-E79 WeakPolarHBondContact CA-OE2 3.38Å; K2-E79 HydrophobicContact CB-CB 4.49Å; K2-E79 HydrophobicContact CB-CG 4.06Å; K2-E79 PolarHBondContact N-OE2 3.08Å; K2-E79 WeakPolarHBondContact O-CB 3.47Å; K2-E79 PolarHBondContact O-N 3.43Å; E79-P98 WeakPolarHBondContact O-CB 3.37Å; E79-R99 HydrophobicContact CB-CG 4.46Å; E79-R99 IonicContact OE1-CZ 3.19Å; E79-R99 IonicContact OE1-NH1 3.32Å; E79-R99 PolarHBondContact OE1-NH1 3.45Å; E79-R99 IonicContact OE1-NH2 2.78Å; E79-R99 PolarHBondContact OE1-NH2 3.04Å; E79-R99 IonicContact OE2-NH2 3.46Å; E79-R99 PolarHBondContact OE2-NH2 2.93Å; E79-H100 VanDerWaalsContact O-CB 3.27Å; E79-H100 WeakPolarHBondContact O-CB 3.43Å; E79-H100 PolarHBondContact O-CD2 3.29Å; E79-H100 VanDerWaalsContact O-CD2 3.31Å; E79-H100 PolarHBondContact O-N 3.33Å
80L98.9Very high95.9Very high0 Ų044 Ų440%026%0.255CS..EExtended strand (participates in β ladder)trans-146.4140.1176.717768.1000109.9M1 K2 I3 A4 V82 H100 I103 V180 I183M1-L80 HydrophobicContact CE-CD2 4.05Å; K2-L80 PolarHBondContact O-N 3.16Å; I3-L80 WeakPolarHBondContact CA-O 3.42Å; A4-L80 PolarHBondContact N-O 3.45Å; L80-V82 HydrophobicContact CD2-CG2 3.93Å; L80-V82 HydrophobicContact CG-CG2 4.17Å; L80-H100 HydrophobicContact CB-CB 4.35Å; L80-H100 HydrophobicContact CD1-CB 4.04Å; L80-I103 HydrophobicContact CD1-CG1 4.46Å; L80-I103 HydrophobicContact CD1-CG2 4.45Å; L80-I103 HydrophobicContact CD2-CD1 4.28Å; L80-V180 HydrophobicContact CD2-CB 4.43Å; L80-V180 HydrophobicContact CD2-CG1 4.08Å; L80-V180 HydrophobicContact CD2-CG2 3.91Å; L80-I183 HydrophobicContact CD1-CD1 3.79Å; L80-I183 HydrophobicContact CD2-CD1 3.86Å
81N98.9Very high95.9Very high0 Ų043 Ų430%025%0.249CC..EExtended strand (participates in β ladder)trans-98137.9162.5-60.5-32.8000110.9A4 I6 Y73 L83 I94 P98 G101 S102 I103A4-N81 WeakPolarHBondContact CB-OD1 3.46Å; A4-N81 WeakPolarHBondContact O-CA 3.33Å; I6-N81 HydrophobicContact CD1-CB 4.33Å; Y73-N81 WeakPolarHBondContact CE2-OD1 3.39Å; Y73-N81 PolarHBondContact OH-ND2 2.89Å; Y73-N81 PolarHBondContact OH-OD1 2.94Å; N81-L83 HydrophobicContact CB-CD1 3.66Å; N81-I94 PolarHBondContact ND2-O 3.16Å; N81-P98 HydrophobicContact CB-CG 4.44Å; N81-P98 WeakPolarHBondContact ND2-CG 3.42Å; N81-G101 PolarHBondContact N-O 3.26Å; N81-S102 VanDerWaalsContact CB-OG 3.31Å; N81-S102 WeakPolarHBondContact CB-OG 3.3Å; N81-S102 PolarHBondContact ND2-OG 3.11Å; N81-S102 WeakPolarHBondContact O-CA 3.46Å; N81-I103 PolarHBondContact O-N 2.97Å
82V98.9Very high95.9Very high0 Ų042.9 Ų42.90%024%0.24CC..EExtended strand (participates in β ladder)trans-117.3117.9173.6177.70000108.8I3 A4 V5 I6 V15 L19 L80 P84 I103 M176 V180I3-V82 HydrophobicContact CG2-CB 4.12Å; I3-V82 HydrophobicContact CG2-CG2 3.64Å; A4-V82 PolarHBondContact O-N 2.91Å; V5-V82 WeakPolarHBondContact CA-O 3.33Å; I6-V82 PolarHBondContact N-O 2.92Å; V15-V82 HydrophobicContact CG1-CG1 4Å; L19-V82 HydrophobicContact CD1-CB 4.32Å; L19-V82 HydrophobicContact CD1-CG1 4.18Å; L19-V82 HydrophobicContact CD1-CG2 4.19Å; L80-V82 HydrophobicContact CD2-CG2 3.93Å; L80-V82 HydrophobicContact CG-CG2 4.17Å; V82-P84 VanDerWaalsContact C-CD 3.47Å; V82-P84 WeakPolarHBondContact O-CD 3.36Å; V82-I103 HydrophobicContact CG2-CD1 4.26Å; V82-I103 HydrophobicContact CG2-CG1 4.23Å; V82-M176 HydrophobicContact CG1-CE 4.07Å; V82-V180 HydrophobicContact CG2-CG2 3.7Å
83L98.8Very high95.8Very high5 Ų542.3 Ų42.33%0.02624%0.239CC..EExtended strand (participates in β ladder)trans-112.379.4-176.2-73.175.3000110I6 N81 C86 I90 I95 I103 I104 Y105I6-L83 HydrophobicContact CB-CD1 4.49Å; I6-L83 HydrophobicContact CB-CG 4.09Å; I6-L83 HydrophobicContact CD1-CD1 4.43Å; I6-L83 WeakPolarHBondContact O-CA 3.34Å; N81-L83 HydrophobicContact CB-CD1 3.66Å; L83-C86 HydrophobicContact CD2-CB 4.32Å; L83-I90 HydrophobicContact CD2-CG1 4.1Å; L83-I95 HydrophobicContact CD2-CD1 3.91Å; L83-I103 WeakPolarHBondContact CB-O 3.48Å; L83-I103 PolarHBondContact N-O 2.83Å; L83-I104 HydrophobicContact CB-CB 4.31Å; L83-I104 HydrophobicContact CB-CG1 3.7Å; L83-I104 HydrophobicContact CD2-CD1 4.28Å; L83-I104 HydrophobicContact CD2-CG1 3.86Å; L83-I104 HydrophobicContact CG-CG1 4.23Å; L83-I104 WeakPolarHBondContact O-CA 3.24Å; L83-Y105 PolarHBondContact O-N 2.94Å; L83-Y105 VanDerWaalsContact O-N 3.09Å
84P97.4Very high95.8Very high0 Ų042 Ų420%024%0.238CC..SBendtrans-74.2-31.5-173.630.2-35.8000112.7V5 F11 V15 V82 Y105V5-P84 HydrophobicContact CG1-CG 4.12Å; F11-P84 HydrophobicContact CD1-CB 3.8Å; F11-P84 WeakPolarHBondContact CD1-O 3.33Å; F11-P84 HydrophobicContact CE1-CB 3.8Å; F11-P84 VanDerWaalsContact CE1-O 3.29Å; F11-P84 WeakPolarHBondContact CE1-O 3.36Å; V15-P84 HydrophobicContact CB-CB 4.08Å; V15-P84 HydrophobicContact CB-CG 4.46Å; V15-P84 HydrophobicContact CG1-CB 4.2Å; V15-P84 HydrophobicContact CG2-CB 3.93Å; V82-P84 VanDerWaalsContact C-CD 3.47Å; V82-P84 WeakPolarHBondContact O-CD 3.36Å; P84-Y105 WeakPolarHBondContact O-CD1 3.39Å
85F94.6Very high95.8Very high96 Ų9637.1 Ų37.142%0.42122%0.215SC..SBendtrans-160.794.3173.3176.7-147.8000109.3G7 Q8 S9G7-F85 CarbonylContact C-O 3.55Å; G7-F85 WeakPolarHBondContact CA-O 3.33Å; Q8-F85 HydrophobicContact CG-CD1 3.32Å; Q8-F85 HydrophobicContact CG-CE1 3.58Å; Q8-F85 HydrophobicContact CG-CG 4.01Å; Q8-F85 HydrophobicContact CG-CZ 4.42Å; Q8-F85 PolarHBondContact N-O 2.98Å; S9-F85 WeakPolarHBondContact OG-CD1 3.32Å
86C88Confident95.8Very high44 Ų4436.7 Ų36.730%0.29721%0.207SC..  trans-117122.5179.2-166.30000110L83 Q88L83-C86 HydrophobicContact CD2-CB 4.32Å; C86-Q88 PolarHBondContact SG-O 3.04Å; C86-Q88 VanDerWaalsContact SG-O 3.38Å
87S83.9Confident95.8Very high81 Ų8137.7 Ų37.757%0.56622%0.219SC*.  trans-92.5-1.8179.955.20000113.9Q8Q8-S87 PolarHBondContact NE2-OG 2.95Å
88Q86.8Confident95.8Very high60 Ų6035.9 Ų35.928%0.2820%0.2SC..SBendtrans-117.1145.2-177.2-66.4-175.770.800110.5C86 I90C86-Q88 PolarHBondContact SG-O 3.04Å; C86-Q88 VanDerWaalsContact SG-O 3.38Å; Q88-I90 PolarHBondContact O-N 3.4Å
89F90.2Very high95.8Very high108 Ų10843.3 Ų43.347%0.47423%0.225SC..  trans-74.9106.6174.2-148.7-93.2000109.9
90I96.5Very high95.8Very high7 Ų743.7 Ų43.74%0.03623%0.226CC..  trans-73.9141.4-177.9-56.2-55.8000109.8I6 W59 L83 Q88 I94 I95I6-I90 HydrophobicContact CD1-CG2 4.47Å; I6-I90 HydrophobicContact CG2-CD1 3.8Å; I6-I90 HydrophobicContact CG2-CG1 4.09Å; W59-I90 HydrophobicContact CD2-CD1 3.74Å; W59-I90 HydrophobicContact CE3-CD1 4.32Å; W59-I90 HydrophobicContact CE3-CG2 4.45Å; W59-I90 HydrophobicContact CG-CD1 4.15Å; W59-I90 HydrophobicContact CH2-CD1 4.11Å; W59-I90 HydrophobicContact CZ2-CD1 3.53Å; W59-I90 HydrophobicContact CZ3-CD1 4.48Å; W59-I90 HydrophobicContact CZ3-CG2 4.44Å; L83-I90 HydrophobicContact CD2-CG1 4.1Å; Q88-I90 PolarHBondContact O-N 3.4Å; I90-I94 HydrophobicContact CG2-CB 3.86Å; I90-I94 HydrophobicContact CG2-CG2 3.67Å; I90-I95 HydrophobicContact CB-CD1 3.85Å; I90-I95 HydrophobicContact CB-CG1 4.01Å; I90-I95 HydrophobicContact CG2-CD1 3.94Å; I90-I95 HydrophobicContact CG2-CG1 4Å
91P97.2Very high95.8Very high1 Ų144.4 Ų44.41%0.00623%0.234CC..  trans-60.4143.5179-23.733000114.3W59 R60 A65 E93 I94 I95W59-P91 HydrophobicContact CB-CG 3.8Å; R60-P91 HydrophobicContact CG-CG 4.05Å; R60-P91 VanDerWaalsContact NH2-CA 3.31Å; A65-P91 HydrophobicContact CB-CB 3.67Å; A65-P91 HydrophobicContact CB-CG 3.84Å; P91-E93 WeakPolarHBondContact CB-OE2 3.49Å; P91-E93 PolarHBondContact O-N 3.07Å; P91-I94 HydrophobicContact CG-CD1 4.41Å; P91-I94 WeakPolarHBondContact O-CA 3.47Å; P91-I94 WeakPolarHBondContact O-CB 3.27Å; P91-I94 PolarHBondContact O-N 3.44Å; P91-I95 PolarHBondContact O-N 2.94Å
92M97Very high95.8Very high53 Ų5344.5 Ų44.526%0.26124%0.235SC..Hα-helixtrans-64.7-26.9-179.4-74.8-50.4-6300112.5I94 I95 S96 D139M92-I94 PolarHBondContact O-N 2.88Å; M92-I95 HydrophobicContact CE-CB 4.14Å; M92-I95 HydrophobicContact CE-CG2 3.73Å; M92-I95 PolarHBondContact O-N 3.47Å; M92-I95 HydrophobicContact SD-CB 3.97Å; M92-I95 HydrophobicContact SD-CG1 4.29Å; M92-I95 HydrophobicContact SD-CG2 3.96Å; M92-S96 WeakPolarHBondContact O-CB 3.4Å; M92-S96 PolarHBondContact O-N 2.85Å; M92-S96 PolarHBondContact O-OG 3.31Å; M92-D139 HydrophobicContact CG-CB 4.24Å; M92-D139 HydrophobicContact SD-CB 4.18Å
93E96.6Very high95.8Very high93 Ų9344.5 Ų44.544%0.43524%0.235SC..Hα-helixtrans-62.3-20.5171.3-56.49015400112.6P91 A97P91-E93 WeakPolarHBondContact CB-OE2 3.49Å; P91-E93 PolarHBondContact O-N 3.07Å; E93-A97 VanDerWaalsContact O-CB 3.27Å; E93-A97 WeakPolarHBondContact O-CB 3.08Å
94I98.1Very high95.8Very high0 Ų046 Ų460%024%0.242CC..Hα-helixtrans-101.2-42.6175.9-63.5-176.3000109.9I6 W59 V69 V70 Y73 N81 I90 P91 M92 S96 A97 P98I6-I94 HydrophobicContact CD1-CG2 4.16Å; W59-I94 HydrophobicContact CE3-CD1 3.56Å; W59-I94 HydrophobicContact CZ3-CD1 3.44Å; W59-I94 VanDerWaalsContact CZ3-CD1 3.44Å; W59-I94 HydrophobicContact CZ3-CG2 4.41Å; V69-I94 HydrophobicContact CG1-CD1 4.1Å; V70-I94 HydrophobicContact CG2-CD1 4.31Å; V70-I94 HydrophobicContact CG2-CG1 4.34Å; Y73-I94 HydrophobicContact CD1-CB 4.34Å; Y73-I94 HydrophobicContact CD1-CG1 4Å; Y73-I94 HydrophobicContact CD1-CG2 4.01Å; Y73-I94 HydrophobicContact CD2-CG2 3.84Å; Y73-I94 HydrophobicContact CE1-CB 4.26Å; Y73-I94 HydrophobicContact CE1-CG1 4.39Å; Y73-I94 HydrophobicContact CE1-CG2 3.87Å; Y73-I94 HydrophobicContact CE2-CG2 3.67Å; Y73-I94 HydrophobicContact CG-CD1 4.42Å; Y73-I94 HydrophobicContact CG-CG1 4.31Å; Y73-I94 HydrophobicContact CG-CG2 4Å; Y73-I94 PolarHBondContact OH-O 3.04Å; N81-I94 PolarHBondContact ND2-O 3.16Å; I90-I94 HydrophobicContact CG2-CB 3.86Å; I90-I94 HydrophobicContact CG2-CG2 3.67Å; P91-I94 HydrophobicContact CG-CD1 4.41Å; P91-I94 WeakPolarHBondContact O-CA 3.47Å; P91-I94 WeakPolarHBondContact O-CB 3.27Å; P91-I94 PolarHBondContact O-N 3.44Å; M92-I94 PolarHBondContact O-N 2.88Å; I94-S96 VanDerWaalsContact C-N 3.35Å; I94-S96 PolarHBondContact O-N 3.48Å; I94-A97 PolarHBondContact O-N 2.97Å; I94-P98 WeakPolarHBondContact O-CD 3.39Å
95I98.4Very high95.8Very high11 Ų1146.8 Ų46.86%0.05625%0.245CC..Hα-helixtrans-60-42.6178.6-70.3-62.6000112.2L83 I90 P91 M92 S102 A137L83-I95 HydrophobicContact CD2-CD1 3.91Å; I90-I95 HydrophobicContact CB-CD1 3.85Å; I90-I95 HydrophobicContact CB-CG1 4.01Å; I90-I95 HydrophobicContact CG2-CD1 3.94Å; I90-I95 HydrophobicContact CG2-CG1 4Å; P91-I95 PolarHBondContact O-N 2.94Å; M92-I95 HydrophobicContact CE-CB 4.14Å; M92-I95 HydrophobicContact CE-CG2 3.73Å; M92-I95 PolarHBondContact O-N 3.47Å; M92-I95 HydrophobicContact SD-CB 3.97Å; M92-I95 HydrophobicContact SD-CG1 4.29Å; M92-I95 HydrophobicContact SD-CG2 3.96Å; I95-S102 VanDerWaalsContact CA-OG 3.27Å; I95-S102 WeakPolarHBondContact CA-OG 3.22Å; I95-S102 PolarHBondContact O-OG 3.47Å; I95-A137 HydrophobicContact CD1-CB 4.19Å; I95-A137 HydrophobicContact CG2-CB 3.65Å
96S97.9Very high96Very high78 Ų7842.7 Ų42.755%0.54523%0.227SC..SBendtrans-92.8-7.8-17666.40000114.4M92 I94M92-S96 WeakPolarHBondContact O-CB 3.4Å; M92-S96 PolarHBondContact O-N 2.85Å; M92-S96 PolarHBondContact O-OG 3.31Å; I94-S96 VanDerWaalsContact C-N 3.35Å; I94-S96 PolarHBondContact O-N 3.48Å
97A98.3Very high96.5Very high51 Ų5141.9 Ų41.942%0.42122%0.222SC..  trans-65.1-40.9-175.700000115.5Y73 E93 I94Y73-A97 HydrophobicContact CE1-CB 3.66Å; E93-A97 VanDerWaalsContact O-CB 3.27Å; E93-A97 WeakPolarHBondContact O-CB 3.08Å; I94-A97 PolarHBondContact O-N 2.97Å
98P98.6Very high97.2Very high5 Ų538 Ų383%0.03220%0.195CC..SBendtrans-68.2144.3176.8-12.726.4000110.7Y73 E79 N81 I94 H100 G101Y73-P98 VanDerWaalsContact OH-CD 3.24Å; Y73-P98 WeakPolarHBondContact OH-CD 3.43Å; Y73-P98 WeakPolarHBondContact OH-CG 3.32Å; E79-P98 WeakPolarHBondContact O-CB 3.37Å; N81-P98 HydrophobicContact CB-CG 4.44Å; N81-P98 WeakPolarHBondContact ND2-CG 3.42Å; I94-P98 WeakPolarHBondContact O-CD 3.39Å; P98-H100 PolarHBondContact O-N 3.04Å; P98-H100 VanDerWaalsContact O-N 3.13Å; P98-G101 WeakPolarHBondContact O-CA 3.37Å; P98-G101 PolarHBondContact O-N 3.11Å
99R98.1Very high97.8Very high172 Ų17237 Ų3765%0.64919%0.191SC*.THydrogen-bonded Turntrans-59.1-28.1178.772.5176.2-172.7-150.8-12.1114E79E79-R99 HydrophobicContact CB-CG 4.46Å; E79-R99 IonicContact OE1-CZ 3.19Å; E79-R99 IonicContact OE1-NH1 3.32Å; E79-R99 PolarHBondContact OE1-NH1 3.45Å; E79-R99 IonicContact OE1-NH2 2.78Å; E79-R99 PolarHBondContact OE1-NH2 3.04Å; E79-R99 IonicContact OE2-NH2 3.46Å; E79-R99 PolarHBondContact OE2-NH2 2.93Å
100H98.5Very high98.2Very high52 Ų5232 Ų3224%0.24117%0.169CC..THydrogen-bonded Turntrans-93.5-3175.6-59.5-60.5000112.5E79 L80 P98 W136 I183E79-H100 VanDerWaalsContact O-CB 3.27Å; E79-H100 WeakPolarHBondContact O-CB 3.43Å; E79-H100 PolarHBondContact O-CD2 3.29Å; E79-H100 VanDerWaalsContact O-CD2 3.31Å; E79-H100 PolarHBondContact O-N 3.33Å; L80-H100 HydrophobicContact CB-CB 4.35Å; L80-H100 HydrophobicContact CD1-CB 4.04Å; P98-H100 PolarHBondContact O-N 3.04Å; P98-H100 VanDerWaalsContact O-N 3.13Å; H100-W136 WeakPolarHBondContact O-CZ3 3.39Å; H100-I183 HydrophobicContact CB-CG2 3.86Å
101G98.4Very high98.3Very high16 Ų1632.3 Ų32.317%0.16517%0.171CC..  trans77.5-150-177.100000113.2N81 P98N81-G101 PolarHBondContact N-O 3.26Å; P98-G101 WeakPolarHBondContact O-CA 3.37Å; P98-G101 PolarHBondContact O-N 3.11Å
102S98.9Very high98.4Very high2 Ų236 Ų361%0.01419%0.185CC..EExtended strand (participates in β ladder)trans-128.5141.2-178.7-57.60000110.6N81 I95 W136 A137N81-S102 VanDerWaalsContact CB-OG 3.31Å; N81-S102 WeakPolarHBondContact CB-OG 3.3Å; N81-S102 PolarHBondContact ND2-OG 3.11Å; N81-S102 WeakPolarHBondContact O-CA 3.46Å; I95-S102 VanDerWaalsContact CA-OG 3.27Å; I95-S102 WeakPolarHBondContact CA-OG 3.22Å; I95-S102 PolarHBondContact O-OG 3.47Å; S102-W136 WeakPolarHBondContact O-CA 3.07Å; S102-A137 PolarHBondContact O-N 3.46Å
103I98.9Very high98.4Very high0 Ų033.6 Ų33.60%017%0.173CC..EExtended strand (participates in β ladder)trans-118.3141172.961.2-177.8000111L80 N81 V82 L83 I134 F135 W136 L147 M176 A179 V180 I183L80-I103 HydrophobicContact CD1-CG1 4.46Å; L80-I103 HydrophobicContact CD1-CG2 4.45Å; L80-I103 HydrophobicContact CD2-CD1 4.28Å; N81-I103 PolarHBondContact O-N 2.97Å; V82-I103 HydrophobicContact CG2-CD1 4.26Å; V82-I103 HydrophobicContact CG2-CG1 4.23Å; L83-I103 WeakPolarHBondContact CB-O 3.48Å; L83-I103 PolarHBondContact N-O 2.83Å; I103-I134 HydrophobicContact CB-CG2 4.18Å; I103-I134 HydrophobicContact CD1-CG2 4.45Å; I103-F135 CarbonylContact C-O 3.5Å; I103-F135 VanDerWaalsContact CA-O 3.24Å; I103-F135 WeakPolarHBondContact CA-O 3.36Å; I103-W136 HydrophobicContact CG2-CD2 4.01Å; I103-W136 HydrophobicContact CG2-CE3 3.42Å; I103-W136 VanDerWaalsContact CG2-CE3 3.42Å; I103-W136 HydrophobicContact CG2-CH2 4.4Å; I103-W136 HydrophobicContact CG2-CZ3 3.61Å; I103-L147 HydrophobicContact CG2-CD1 3.87Å; I103-M176 HydrophobicContact CB-CE 4.46Å; I103-M176 HydrophobicContact CD1-CE 3.28Å; I103-M176 HydrophobicContact CG1-CE 3.64Å; I103-A179 HydrophobicContact CD1-CB 4.11Å; I103-V180 HydrophobicContact CD1-CG2 3.93Å; I103-I183 HydrophobicContact CD1-CD1 3.84Å; I103-I183 HydrophobicContact CG2-CD1 3.88Å
104I98.9Very high98.5Very high35 Ų3530.9 Ų30.918%0.17916%0.159CC..EExtended strand (participates in β ladder)trans-119.9140.2-177.7-62.8165000109.2L83 I134 F135 A137L83-I104 HydrophobicContact CB-CB 4.31Å; L83-I104 HydrophobicContact CB-CG1 3.7Å; L83-I104 HydrophobicContact CD2-CD1 4.28Å; L83-I104 HydrophobicContact CD2-CG1 3.86Å; L83-I104 HydrophobicContact CG-CG1 4.23Å; L83-I104 WeakPolarHBondContact O-CA 3.24Å; I104-I134 VanDerWaalsContact O-CA 3.32Å; I104-I134 WeakPolarHBondContact O-CA 3.25Å; I104-F135 HydrophobicContact CB-CD1 4.03Å; I104-F135 HydrophobicContact CB-CE1 3.43Å; I104-F135 VanDerWaalsContact CB-CE1 3.43Å; I104-F135 HydrophobicContact CB-CE2 4.25Å; I104-F135 HydrophobicContact CB-CZ 3.56Å; I104-F135 HydrophobicContact CD1-CE1 4.42Å; I104-F135 HydrophobicContact CD1-CE2 3.93Å; I104-F135 HydrophobicContact CD1-CZ 3.64Å; I104-F135 HydrophobicContact CG1-CZ 4.18Å; I104-F135 HydrophobicContact CG2-CD1 4.36Å; I104-F135 HydrophobicContact CG2-CE1 3.41Å; I104-F135 VanDerWaalsContact CG2-CE1 3.41Å; I104-F135 HydrophobicContact CG2-CZ 3.66Å; I104-F135 PolarHBondContact N-O 3.42Å; I104-F135 WeakPolarHBondContact O-CD1 3.48Å; I104-F135 PolarHBondContact O-N 3.03Å; I104-F135 VanDerWaalsContact O-N 3.09Å; I104-A137 HydrophobicContact CD1-CB 3.53Å; I104-A137 HydrophobicContact CG1-CB 4.11Å
105Y98.8Very high98.4Very high18 Ų1831 Ų317%0.07116%0.161CC..EExtended strand (participates in β ladder)trans-88.2134166.1169.7-93.6000110.3F11 L83 P84 P107 F132 L168 M176F11-Y105 HydrophobicContact CD1-CD1 4.46Å; F11-Y105 AromaticContact CE1-CD1 3.62Å; F11-Y105 HydrophobicContact CE1-CD1 3.62Å; F11-Y105 HydrophobicContact CE1-CD2 4.16Å; F11-Y105 HydrophobicContact CE1-CE1 4.01Å; F11-Y105 HydrophobicContact CE1-CE2 4.49Å; F11-Y105 AromaticContact CE1-CG 3.7Å; F11-Y105 HydrophobicContact CE1-CG 3.7Å; F11-Y105 HydrophobicContact CE2-CE1 4.38Å; F11-Y105 HydrophobicContact CE2-CE2 4.44Å; F11-Y105 AromaticContact CZ-CD1 3.79Å; F11-Y105 HydrophobicContact CZ-CD1 3.79Å; F11-Y105 AromaticContact CZ-CD2 3.75Å; F11-Y105 HydrophobicContact CZ-CD2 3.75Å; F11-Y105 AromaticContact CZ-CE1 3.8Å; F11-Y105 HydrophobicContact CZ-CE1 3.8Å; F11-Y105 AromaticContact CZ-CE2 3.74Å; F11-Y105 HydrophobicContact CZ-CE2 3.74Å; F11-Y105 AromaticContact CZ-CG 3.77Å; F11-Y105 HydrophobicContact CZ-CG 3.77Å; F11-Y105 AromaticContact CZ-CZ 3.77Å; L83-Y105 PolarHBondContact O-N 2.94Å; L83-Y105 VanDerWaalsContact O-N 3.09Å; P84-Y105 WeakPolarHBondContact O-CD1 3.39Å; Y105-P107 HydrophobicContact CE1-CB 3.95Å; Y105-P107 HydrophobicContact CE1-CG 4.41Å; Y105-F132 HydrophobicContact CD2-CB 4.37Å; Y105-F132 HydrophobicContact CD2-CD2 4.03Å; Y105-F132 HydrophobicContact CD2-CG 4.37Å; Y105-F132 HydrophobicContact CE2-CB 3.5Å; Y105-F132 VanDerWaalsContact CE2-CB 3.5Å; Y105-F132 HydrophobicContact CE2-CD1 4.29Å; Y105-F132 AromaticContact CE2-CD2 3.66Å; Y105-F132 HydrophobicContact CE2-CD2 3.66Å; Y105-F132 HydrophobicContact CE2-CE2 4.46Å; Y105-F132 AromaticContact CE2-CG 3.56Å; Y105-F132 HydrophobicContact CE2-CG 3.56Å; Y105-L168 PolarHBondContact OH-O 3.06Å; Y105-L168 VanDerWaalsContact OH-O 3.1Å; Y105-M176 HydrophobicContact CD2-CG 4.47Å
106H98.7Very high98.3Very high10 Ų1034.6 Ų34.65%0.04619%0.191CC..EExtended strand (participates in β ladder)trans-135126.9175.9-168.572.4000111.7S108 L110 H113 G115 F132 S133 F135 D142H106-S108 PolarHBondContact CD2-OG 2.79Å; H106-S108 PolarHBondContact NE2-OG 2.85Å; H106-S108 PolarHBondContact O-N 2.74Å; H106-L110 HydrophobicContact CB-CD1 4.08Å; H106-H113 PolarHBondContact NE2-O 3.09Å; H106-G115 PolarHBondContact CE1-O 2.66Å; H106-G115 VanDerWaalsContact CE1-O 3.25Å; H106-F132 CarbonylContact O-C 3.1Å; H106-F132 VanDerWaalsContact O-CA 3.22Å; H106-F132 WeakPolarHBondContact O-CA 3.34Å; H106-F132 WeakPolarHBondContact O-CB 3.44Å; H106-S133 PolarHBondContact N-O 3.28Å; H106-S133 PolarHBondContact O-N 3.23Å; H106-F135 HydrophobicContact CB-CD1 4.31Å; H106-F135 HydrophobicContact CB-CE1 3.93Å; H106-D142 IonicContact CE1-OD2 2.74Å; H106-D142 PolarHBondContact CE1-OD2 3.09Å; H106-D142 VanDerWaalsContact CE1-OD2 3.24Å; H106-D142 IonicContact ND1-OD1 2.72Å; H106-D142 IonicContact ND1-OD2 3.54Å
107P98.6Very high98.2Very high27 Ų2731.4 Ų31.418%0.17517%0.169CC..SBendtrans-86.549.6-172.137.5-37.8000113.1Y105 A118 I119 G131 L168Y105-P107 HydrophobicContact CE1-CB 3.95Å; Y105-P107 HydrophobicContact CE1-CG 4.41Å; P107-A118 HydrophobicContact CG-CB 4.42Å; P107-I119 HydrophobicContact CB-CD1 3.86Å; P107-I119 HydrophobicContact CB-CG1 3.65Å; P107-I119 HydrophobicContact CG-CD1 4.04Å; P107-I119 HydrophobicContact CG-CG1 3.75Å; P107-G131 CarbonylContact C-O 3.48Å; P107-L168 HydrophobicContact CB-CD1 4.29Å
108S98.8Very high98.2Very high0 Ų029 Ų290%015%0.15CC..SBendtrans-147.3172.3164.170.80000111.7H106 L110 R112 H113 G131 F132 S133H106-S108 PolarHBondContact CD2-OG 2.79Å; H106-S108 PolarHBondContact NE2-OG 2.85Å; H106-S108 PolarHBondContact O-N 2.74Å; S108-L110 PolarHBondContact O-N 2.98Å; S108-L110 VanDerWaalsContact O-N 3.15Å; S108-R112 WeakPolarHBondContact CB-O 3.32Å; S108-R112 PolarHBondContact OG-O 3.01Å; S108-H113 PolarHBondContact OG-O 3.08Å; S108-G131 CarbonylContact C-O 3.46Å; S108-G131 WeakPolarHBondContact CA-O 3.19Å; S108-G131 PolarHBondContact N-O 3.1Å; S108-G131 VanDerWaalsContact N-O 3.13Å; S108-F132 CarbonylContact O-C 3.49Å; S108-F132 VanDerWaalsContact O-C 3.28Å; S108-F132 WeakPolarHBondContact O-CA 3.41Å; S108-S133 PolarHBondContact O-N 3.34Å; S108-S133 VanDerWaalsContact O-N 3.12Å; S108-S133 PolarHBondContact O-OG 2.75Å
109L98.8Very high98.2Very high37 Ų3729.7 Ų29.719%0.19415%0.153CC..  trans-82.980.6170.8-60.8176.6000110.1R112 K129 Q149 E151L109-R112 WeakPolarHBondContact O-CB 3.48Å; L109-R112 PolarHBondContact O-N 2.81Å; L109-K129 HydrophobicContact CD1-CB 4.19Å; L109-Q149 HydrophobicContact CD2-CG 3.54Å; L109-E151 HydrophobicContact CD1-CB 4Å; L109-E151 HydrophobicContact CD2-CB 4.02Å
110L98.8Very high98.3Very high3 Ų324 Ų242%0.01614%0.135CC..THydrogen-bonded Turntrans-51.3139.1174.9-70.2176.1000111.2H106 S108 R114 S133 F135 D142 L146 Q149H106-L110 HydrophobicContact CB-CD1 4.08Å; S108-L110 PolarHBondContact O-N 2.98Å; S108-L110 VanDerWaalsContact O-N 3.15Å; L110-R114 HydrophobicContact CD2-CG 3.76Å; L110-S133 PolarHBondContact N-OG 2.69Å; L110-F135 HydrophobicContact CD1-CB 4.48Å; L110-F135 HydrophobicContact CD1-CD1 3.69Å; L110-F135 HydrophobicContact CD1-CE1 4.04Å; L110-F135 HydrophobicContact CD1-CG 4.09Å; L110-D142 HydrophobicContact CD1-CB 4.44Å; L110-D142 HydrophobicContact CD2-CB 4.05Å; L110-L146 HydrophobicContact CB-CD2 3.8Å; L110-L146 HydrophobicContact CD1-CD2 4.32Å; L110-Q149 PolarHBondContact O-NE2 2.92Å
111P98.5Very high98.3Very high14 Ų1423.7 Ų23.79%0.09113%0.132CC..THydrogen-bonded Turncis-85.931638.3-41.5000115.4Q193 P194 A198 T199P111-Q193 HydrophobicContact CB-CB 4.32Å; P111-Q193 VanDerWaalsContact CB-OE1 3.31Å; P111-P194 HydrophobicContact CG-CG 4.04Å; P111-P194 WeakPolarHBondContact CG-O 3.42Å; P111-A198 HydrophobicContact CB-CB 3.75Å; P111-A198 HydrophobicContact CG-CB 4.13Å; P111-A198 WeakPolarHBondContact O-CA 3.33Å; P111-T199 PolarHBondContact O-N 2.82Å
112R98.6Very high98.3Very high80 Ų8023.1 Ų23.130%0.30213%0.125SC..THydrogen-bonded Turntrans-75.6140.7178.7-167.9177.5170.972.9-3.8110.8S108 L109 D127 T199S108-R112 WeakPolarHBondContact CB-O 3.32Å; S108-R112 PolarHBondContact OG-O 3.01Å; L109-R112 WeakPolarHBondContact O-CB 3.48Å; L109-R112 PolarHBondContact O-N 2.81Å; R112-D127 IonicContact CZ-OD1 3.66Å; R112-D127 IonicContact CZ-OD2 3.03Å; R112-D127 IonicContact NE-OD1 3.85Å; R112-D127 IonicContact NE-OD2 3.58Å; R112-D127 PolarHBondContact NE-OD2 3.32Å; R112-D127 IonicContact NH2-OD1 3.94Å; R112-D127 PolarHBondContact NH2-OD1 3.18Å; R112-D127 IonicContact NH2-OD2 3.81Å; R112-D127 PolarHBondContact NH2-OD2 3.03Å; R112-T199 HydrophobicContact CG-CG2 4.49Å
113H98.4Very high98.3Very high2 Ų225 Ų251%0.00914%0.135CC..THydrogen-bonded Turntrans60.548.1178.8-53.9-48.2000114.8H106 S108 A118 T122 H125 D127 T199 E201H106-H113 PolarHBondContact NE2-O 3.09Å; S108-H113 PolarHBondContact OG-O 3.08Å; H113-A118 HydrophobicContact CB-CB 3.88Å; H113-A118 VanDerWaalsContact O-CB 3.26Å; H113-A118 WeakPolarHBondContact O-CB 3.27Å; H113-T122 PolarHBondContact CD2-OG1 2.9Å; H113-H125 AromaticContact CE1-ND1 3.5Å; H113-H125 PolarHBondContact CE1-ND1 2.98Å; H113-D127 IonicContact CD2-OD2 3.59Å; H113-D127 IonicContact NE2-OD2 2.76Å; H113-D127 PolarHBondContact NE2-OD2 2.96Å; H113-T199 PolarHBondContact N-OG1 2.84Å; H113-E201 WeakPolarHBondContact CA-OE2 3.41Å; H113-E201 IonicContact CE1-OE2 3.06Å; H113-E201 IonicContact CG-OE2 2.67Å; H113-E201 IonicContact ND1-OE1 2.79Å; H113-E201 IonicContact ND1-OE2 3.62Å; H113-E201 PolarHBondContact ND1-OE2 2.9Å
114R98.2Very high98.2Very high36 Ų3629.2 Ų29.214%0.13616%0.156CC..BIsolated β-bridgetrans-58.7146.5162.3-63.5-180174.9154.52.5109.5L110 D142 T143 T199 Y200 E201L110-R114 HydrophobicContact CD2-CG 3.76Å; R114-D142 HydrophobicContact CB-CB 3.97Å; R114-D142 HydrophobicContact CG-CB 3.85Å; R114-D142 PolarHBondContact NE-O 2.66Å; R114-T143 VanDerWaalsContact CZ-CG2 3.48Å; R114-T199 WeakPolarHBondContact CB-O 3.24Å; R114-T199 PolarHBondContact N-O 2.98Å; R114-Y200 HydrophobicContact CB-CD2 4.39Å; R114-Y200 WeakPolarHBondContact O-CD2 3.31Å; R114-E201 PolarHBondContact O-N 3.15Å
115G95.9Very high98.2Very high3 Ų331.8 Ų31.83%0.03117%0.168CC..SBendtrans105.2171.6179.800000114.7H106 S117 D142H106-G115 PolarHBondContact CE1-O 2.66Å; H106-G115 VanDerWaalsContact CE1-O 3.25Å; G115-S117 VanDerWaalsContact C-N 3.33Å; G115-S117 PolarHBondContact O-N 2.91Å; G115-D142 PolarHBondContact N-OD2 2.93Å
116A95.1Very high98.2Very high85 Ų8533 Ų3370%0.70219%0.185SC*.THydrogen-bonded Turntrans-82.55-159.200000116.4I203A116-I203 HydrophobicContact CB-CD1 4.25Å; A116-I203 HydrophobicContact CB-CG1 3.85Å
117S97.3Very high98.2Very high11 Ų1133.8 Ų33.88%0.07719%0.19CC..THydrogen-bonded Turntrans-129.636.1177.4-61.80000112.6G115 I119 N120 W121 I203 Q204G115-S117 VanDerWaalsContact C-N 3.33Å; G115-S117 PolarHBondContact O-N 2.91Å; S117-I119 VanDerWaalsContact C-N 3.29Å; S117-I119 PolarHBondContact O-N 3.4Å; S117-N120 WeakPolarHBondContact O-CB 3.45Å; S117-N120 PolarHBondContact O-N 2.96Å; S117-W121 PolarHBondContact O-N 2.92Å; S117-W121 VanDerWaalsContact O-N 3.15Å; S117-I203 WeakPolarHBondContact OG-CA 3.45Å; S117-Q204 PolarHBondContact OG-N 3.41Å
118A98.3Very high98.1Very high2 Ų240.4 Ų40.42%0.01722%0.216CC..Hα-helixtrans-57-36.6-171.400000114.4P107 H113 W121 T122P107-A118 HydrophobicContact CG-CB 4.42Å; H113-A118 HydrophobicContact CB-CB 3.88Å; H113-A118 VanDerWaalsContact O-CB 3.26Å; H113-A118 WeakPolarHBondContact O-CB 3.27Å; A118-W121 PolarHBondContact O-N 3.43Å; A118-T122 PolarHBondContact O-N 3.25Å; A118-T122 PolarHBondContact O-OG1 3.27Å
119I98.6Very high98.1Very high18 Ų1845.7 Ų45.79%0.09224%0.239CC..Hα-helixtrans-64.1-42.6175.8-49.3175.8000111P107 S117 T122 L123 V160 L163 Y164 L168P107-I119 HydrophobicContact CB-CD1 3.86Å; P107-I119 HydrophobicContact CB-CG1 3.65Å; P107-I119 HydrophobicContact CG-CD1 4.04Å; P107-I119 HydrophobicContact CG-CG1 3.75Å; S117-I119 VanDerWaalsContact C-N 3.29Å; S117-I119 PolarHBondContact O-N 3.4Å; I119-T122 WeakPolarHBondContact O-CB 3.33Å; I119-T122 PolarHBondContact O-N 3.23Å; I119-L123 PolarHBondContact O-N 3.44Å; I119-V160 HydrophobicContact CB-CG1 4.32Å; I119-V160 HydrophobicContact CG2-CB 4.32Å; I119-V160 HydrophobicContact CG2-CG1 3.92Å; I119-V160 HydrophobicContact CG2-CG2 4.36Å; I119-L163 HydrophobicContact CG2-CD2 4.14Å; I119-Y164 HydrophobicContact CD1-CD2 3.74Å; I119-Y164 HydrophobicContact CD1-CE2 4.46Å; I119-L168 HydrophobicContact CB-CD1 4.43Å; I119-L168 HydrophobicContact CD1-CD1 3.6Å; I119-L168 HydrophobicContact CG1-CD1 3.68Å; I119-L168 HydrophobicContact CG2-CD1 3.94Å
120N98.6Very high98.1Very high52 Ų5244 Ų4428%0.27823%0.231SC..Hα-helixtrans-60.9-47.7177.3-61.277.3000110.3S117 T122 L123 I124 Q204S117-N120 WeakPolarHBondContact O-CB 3.45Å; S117-N120 PolarHBondContact O-N 2.96Å; N120-T122 PolarHBondContact O-N 3.24Å; N120-L123 PolarHBondContact O-N 3.1Å; N120-L123 VanDerWaalsContact O-N 3.15Å; N120-I124 HydrophobicContact CB-CD1 4.2Å; N120-I124 WeakPolarHBondContact O-CB 3.21Å; N120-I124 WeakPolarHBondContact O-CG1 3.37Å; N120-I124 PolarHBondContact O-N 2.91Å; N120-Q204 HydrophobicContact CB-CB 4.35Å; N120-Q204 HydrophobicContact CB-CG 3.93Å
121W98.6Very high98.1Very high47 Ų4744 Ų4418%0.17823%0.23CC..Hα-helixtrans-68.6-33.6-177.1-68.3112.5000113.4S117 A118 L123 I124 H125 E201 G202 Q204S117-W121 PolarHBondContact O-N 2.92Å; S117-W121 VanDerWaalsContact O-N 3.15Å; A118-W121 PolarHBondContact O-N 3.43Å; W121-L123 VanDerWaalsContact C-N 3.26Å; W121-L123 PolarHBondContact O-N 3.09Å; W121-I124 HydrophobicContact CD2-CD1 4.22Å; W121-I124 HydrophobicContact CE3-CB 4.07Å; W121-I124 HydrophobicContact CE3-CD1 3.92Å; W121-I124 HydrophobicContact CE3-CG2 3.89Å; W121-I124 HydrophobicContact CZ3-CB 4.47Å; W121-I124 HydrophobicContact CZ3-CD1 4.1Å; W121-I124 HydrophobicContact CZ3-CG2 3.84Å; W121-I124 PolarHBondContact O-N 2.88Å; W121-H125 AromaticContact CE3-NE2 3.69Å; W121-H125 AromaticContact CZ3-NE2 3.95Å; W121-H125 WeakPolarHBondContact O-CB 3.3Å; W121-H125 PolarHBondContact O-N 3.47Å; W121-E201 HydrophobicContact CB-CB 4.47Å; W121-E201 HydrophobicContact CB-CG 4.39Å; W121-E201 HydrophobicContact CD2-CB 3.58Å; W121-E201 HydrophobicContact CD2-CG 3.74Å; W121-E201 HydrophobicContact CE3-CB 4.37Å; W121-E201 HydrophobicContact CE3-CG 4.1Å; W121-E201 HydrophobicContact CG-CB 3.58Å; W121-E201 HydrophobicContact CG-CG 3.85Å; W121-E201 HydrophobicContact CZ2-CB 4.05Å; W121-G202 PolarHBondContact NE1-O 3.27Å; W121-Q204 HydrophobicContact CZ2-CG 4.13Å
122T98.8Very high98.2Very high4 Ų443.3 Ų43.33%0.02523%0.226CC..Hα-helixtrans-53.4-46.9169.3-57.90000110.5H113 A118 I119 N120 D127 V154H113-T122 PolarHBondContact CD2-OG1 2.9Å; A118-T122 PolarHBondContact O-N 3.25Å; A118-T122 PolarHBondContact O-OG1 3.27Å; I119-T122 WeakPolarHBondContact O-CB 3.33Å; I119-T122 PolarHBondContact O-N 3.23Å; N120-T122 PolarHBondContact O-N 3.24Å; T122-D127 HydrophobicContact CG2-CB 3.99Å; T122-D127 WeakPolarHBondContact O-CB 3.38Å; T122-D127 PolarHBondContact O-N 3.48Å; T122-D127 VanDerWaalsContact O-N 3.13Å; T122-V154 HydrophobicContact CG2-CG2 4.05Å
123L98.6Very high98.2Very high40 Ų4039.5 Ų39.521%0.20921%0.212CC..Hα-helixtrans-76.7-41.9-179.3-63.3173.7000112.8I119 N120 W121 H125 G126 V154 D158 V160 L163I119-L123 PolarHBondContact O-N 3.44Å; N120-L123 PolarHBondContact O-N 3.1Å; N120-L123 VanDerWaalsContact O-N 3.15Å; W121-L123 VanDerWaalsContact C-N 3.26Å; W121-L123 PolarHBondContact O-N 3.09Å; L123-H125 VanDerWaalsContact C-N 3.29Å; L123-H125 PolarHBondContact O-N 2.84Å; L123-G126 PolarHBondContact O-N 3.13Å; L123-V154 HydrophobicContact CD2-CG1 3.58Å; L123-D158 HydrophobicContact CD2-CB 4.06Å; L123-V160 HydrophobicContact CD1-CB 4.37Å; L123-V160 HydrophobicContact CD1-CG2 3.79Å; L123-L163 HydrophobicContact CD2-CD2 4.25Å
124I98.3Very high98.2Very high89 Ų8939.4 Ų39.446%0.45621%0.211SC..Hα-helixtrans-60.8-39.7-179.7-71.3163.8000111N120 W121 G126 Q204N120-I124 HydrophobicContact CB-CD1 4.2Å; N120-I124 WeakPolarHBondContact O-CB 3.21Å; N120-I124 WeakPolarHBondContact O-CG1 3.37Å; N120-I124 PolarHBondContact O-N 2.91Å; W121-I124 HydrophobicContact CD2-CD1 4.22Å; W121-I124 HydrophobicContact CE3-CB 4.07Å; W121-I124 HydrophobicContact CE3-CD1 3.92Å; W121-I124 HydrophobicContact CE3-CG2 3.89Å; W121-I124 HydrophobicContact CZ3-CB 4.47Å; W121-I124 HydrophobicContact CZ3-CD1 4.1Å; W121-I124 HydrophobicContact CZ3-CG2 3.84Å; W121-I124 PolarHBondContact O-N 2.88Å; I124-G126 PolarHBondContact O-N 2.92Å; I124-Q204 HydrophobicContact CD1-CG 4.15Å
125H98.3Very high98.2Very high90 Ų9037.7 Ų37.742%0.41721%0.205SC..THydrogen-bonded Turntrans-82.1-0.9177.7-67.1167.4000113.6H113 W121 L123 D127 E201H113-H125 AromaticContact CE1-ND1 3.5Å; H113-H125 PolarHBondContact CE1-ND1 2.98Å; W121-H125 AromaticContact CE3-NE2 3.69Å; W121-H125 AromaticContact CZ3-NE2 3.95Å; W121-H125 WeakPolarHBondContact O-CB 3.3Å; W121-H125 PolarHBondContact O-N 3.47Å; L123-H125 VanDerWaalsContact C-N 3.29Å; L123-H125 PolarHBondContact O-N 2.84Å; H125-D127 VanDerWaalsContact C-N 3.28Å; H125-D127 PolarHBondContact O-N 2.81Å; H125-E201 IonicContact CE1-OE1 3.63Å
126G98Very high98.4Very high42 Ų4238.3 Ų38.343%0.43321%0.206SC..THydrogen-bonded Turntrans67.228.8176.500000113.6L123 I124 K128L123-G126 PolarHBondContact O-N 3.13Å; I124-G126 PolarHBondContact O-N 2.92Å; G126-K128 PolarHBondContact O-N 3.06Å
127D98.6Very high98.5Very high27 Ų2735.2 Ų35.214%0.14418%0.181CC..  trans-57136.8-179-72.37.6000110.3R112 H113 T122 H125 K129 V154R112-D127 IonicContact CZ-OD1 3.66Å; R112-D127 IonicContact CZ-OD2 3.03Å; R112-D127 IonicContact NE-OD1 3.85Å; R112-D127 IonicContact NE-OD2 3.58Å; R112-D127 PolarHBondContact NE-OD2 3.32Å; R112-D127 IonicContact NH2-OD1 3.94Å; R112-D127 PolarHBondContact NH2-OD1 3.18Å; R112-D127 IonicContact NH2-OD2 3.81Å; R112-D127 PolarHBondContact NH2-OD2 3.03Å; H113-D127 IonicContact CD2-OD2 3.59Å; H113-D127 IonicContact NE2-OD2 2.76Å; H113-D127 PolarHBondContact NE2-OD2 2.96Å; T122-D127 HydrophobicContact CG2-CB 3.99Å; T122-D127 WeakPolarHBondContact O-CB 3.38Å; T122-D127 PolarHBondContact O-N 3.48Å; T122-D127 VanDerWaalsContact O-N 3.13Å; H125-D127 VanDerWaalsContact C-N 3.28Å; H125-D127 PolarHBondContact O-N 2.81Å; D127-K129 VanDerWaalsContact C-N 3.35Å; D127-V154 VanDerWaalsContact O-CB 3.25Å; D127-V154 WeakPolarHBondContact O-CB 3.46Å; D127-V154 WeakPolarHBondContact O-CG2 3.45Å
128K98.4Very high98.5Very high166 Ų16637.1 Ų37.172%0.72219%0.19SC*.SBendtrans-81.4-19.9178.1-55.8-50.6179.2-162.40113G126 V154G126-K128 PolarHBondContact O-N 3.06Å; K128-V154 PolarHBondContact O-N 3.48Å
129K98.6Very high98.3Very high112 Ų11243.1 Ų43.149%0.48722%0.222SC..EExtended strand (participates in β ladder)trans-123.8131.3177.1-67-171.2174.8-163.20109.5L109 D127 E151 C152L109-K129 HydrophobicContact CD1-CB 4.19Å; D127-K129 VanDerWaalsContact C-N 3.35Å; K129-E151 WeakPolarHBondContact CD-OE2 3.38Å; K129-E151 WeakPolarHBondContact CE-OE1 3.36Å; K129-E151 VanDerWaalsContact NZ-CD 3.28Å; K129-E151 IonicContact NZ-OE1 3.41Å; K129-E151 PolarHBondContact NZ-OE1 2.73Å; K129-E151 IonicContact NZ-OE2 2.76Å; K129-E151 PolarHBondContact NZ-OE2 2.95Å; K129-C152 WeakPolarHBondContact CA-O 3.48Å
130G98.6Very high98.2Very high2 Ų243.5 Ų43.52%0.02123%0.23CC..EExtended strand (participates in β ladder)trans-117.6179169.100000108.6E151 C152 V154G130-E151 CarbonylContact O-C 3.53Å; G130-E151 VanDerWaalsContact O-CA 3.27Å; G130-E151 WeakPolarHBondContact O-CA 3.41Å; G130-C152 PolarHBondContact N-O 2.96Å; G130-C152 PolarHBondContact O-N 2.81Å; G130-V154 VanDerWaalsContact N-CG2 3.31Å
131G98.8Very high98Very high1 Ų144.9 Ų44.91%0.0124%0.237CC..EExtended strand (participates in β ladder)trans164.7-165.1178.700000112.2P107 S108 K150 L168P107-G131 CarbonylContact C-O 3.48Å; S108-G131 CarbonylContact C-O 3.46Å; S108-G131 WeakPolarHBondContact CA-O 3.19Å; S108-G131 PolarHBondContact N-O 3.1Å; S108-G131 VanDerWaalsContact N-O 3.13Å; G131-K150 CarbonylContact C-O 3.58Å; G131-K150 WeakPolarHBondContact CA-O 3.41Å; G131-L168 VanDerWaalsContact C-CD2 3.48Å; G131-L168 WeakPolarHBondContact O-CD2 3.34Å
132F98.9Very high97.9Very high0 Ų043.7 Ų43.70%023%0.234CC..EExtended strand (participates in β ladder)trans-139.9157.5175.670.2-96.5000110.9Y105 H106 S108 I134 Q149 K150 F167 L168 E171Y105-F132 HydrophobicContact CD2-CB 4.37Å; Y105-F132 HydrophobicContact CD2-CD2 4.03Å; Y105-F132 HydrophobicContact CD2-CG 4.37Å; Y105-F132 HydrophobicContact CE2-CB 3.5Å; Y105-F132 VanDerWaalsContact CE2-CB 3.5Å; Y105-F132 HydrophobicContact CE2-CD1 4.29Å; Y105-F132 AromaticContact CE2-CD2 3.66Å; Y105-F132 HydrophobicContact CE2-CD2 3.66Å; Y105-F132 HydrophobicContact CE2-CE2 4.46Å; Y105-F132 AromaticContact CE2-CG 3.56Å; Y105-F132 HydrophobicContact CE2-CG 3.56Å; H106-F132 CarbonylContact O-C 3.1Å; H106-F132 VanDerWaalsContact O-CA 3.22Å; H106-F132 WeakPolarHBondContact O-CA 3.34Å; H106-F132 WeakPolarHBondContact O-CB 3.44Å; S108-F132 CarbonylContact O-C 3.49Å; S108-F132 VanDerWaalsContact O-C 3.28Å; S108-F132 WeakPolarHBondContact O-CA 3.41Å; F132-I134 HydrophobicContact CD2-CG1 4.29Å; F132-I134 HydrophobicContact CE2-CD1 4.19Å; F132-I134 HydrophobicContact CE2-CG1 4.21Å; F132-Q149 WeakPolarHBondContact O-CA 3.32Å; F132-Q149 WeakPolarHBondContact O-CG 3.39Å; F132-K150 HydrophobicContact CD1-CB 4.28Å; F132-K150 HydrophobicContact CE1-CB 3.68Å; F132-K150 HydrophobicContact CE1-CD 4.06Å; F132-K150 HydrophobicContact CE1-CG 4.24Å; F132-K150 HydrophobicContact CE2-CB 4.43Å; F132-K150 HydrophobicContact CZ-CB 3.77Å; F132-K150 HydrophobicContact CZ-CD 3.77Å; F132-K150 HydrophobicContact CZ-CG 3.88Å; F132-K150 PolarHBondContact N-O 3.13Å; F132-K150 PolarHBondContact O-N 3.26Å; F132-F167 HydrophobicContact CD1-CE1 4.08Å; F132-F167 HydrophobicContact CE1-CE1 4.23Å; F132-L168 HydrophobicContact CB-CD2 4.31Å; F132-E171 VanDerWaalsContact CE1-C 3.46Å; F132-E171 HydrophobicContact CE1-CB 3.79Å; F132-E171 WeakPolarHBondContact CE1-O 3.41Å; F132-E171 WeakPolarHBondContact CZ-O 3.47Å
133S98.9Very high97.8Very high0 Ų045.5 Ų45.50%025%0.245CC..EExtended strand (participates in β ladder)trans-120.2149.6173-70.60000110.3H106 S108 L110 L148 Q149H106-S133 PolarHBondContact N-O 3.28Å; H106-S133 PolarHBondContact O-N 3.23Å; S108-S133 PolarHBondContact O-N 3.34Å; S108-S133 VanDerWaalsContact O-N 3.12Å; S108-S133 PolarHBondContact O-OG 2.75Å; L110-S133 PolarHBondContact N-OG 2.69Å; S133-L148 CarbonylContact C-O 3.56Å; S133-L148 WeakPolarHBondContact CA-O 3.45Å; S133-Q149 PolarHBondContact OG-NE2 2.83Å
134I98.9Very high97.8Very high0 Ų043.7 Ų43.70%024%0.237CC..EExtended strand (participates in β ladder)trans-118.6126.7163.6-55.9173000105.9I103 I104 F132 L147 L148 G175 M176 A179I103-I134 HydrophobicContact CB-CG2 4.18Å; I103-I134 HydrophobicContact CD1-CG2 4.45Å; I104-I134 VanDerWaalsContact O-CA 3.32Å; I104-I134 WeakPolarHBondContact O-CA 3.25Å; F132-I134 HydrophobicContact CD2-CG1 4.29Å; F132-I134 HydrophobicContact CE2-CD1 4.19Å; F132-I134 HydrophobicContact CE2-CG1 4.21Å; I134-L147 HydrophobicContact CG2-CB 4.48Å; I134-L147 WeakPolarHBondContact O-CA 3.26Å; I134-L147 WeakPolarHBondContact O-CB 3.24Å; I134-L147 PolarHBondContact O-N 2.96Å; I134-L148 HydrophobicContact CB-CB 4.24Å; I134-L148 HydrophobicContact CD1-CB 4.29Å; I134-L148 HydrophobicContact CD1-CD2 3.91Å; I134-L148 PolarHBondContact N-O 3.25Å; I134-L148 PolarHBondContact O-N 2.94Å; I134-L148 VanDerWaalsContact O-N 3.08Å; I134-G175 WeakPolarHBondContact CD1-O 3.4Å; I134-M176 HydrophobicContact CB-SD 4.16Å; I134-M176 HydrophobicContact CD1-CE 4.16Å; I134-M176 HydrophobicContact CD1-CG 4.24Å; I134-M176 HydrophobicContact CD1-SD 3.39Å; I134-M176 WeakPolarHBondContact CD1-SD 3.29Å; I134-M176 HydrophobicContact CG1-CE 4.49Å; I134-M176 HydrophobicContact CG1-SD 3.48Å; I134-M176 WeakPolarHBondContact CG1-SD 3.41Å; I134-M176 HydrophobicContact CG2-CE 3.68Å; I134-M176 HydrophobicContact CG2-SD 3.66Å; I134-A179 HydrophobicContact CB-CB 4.47Å; I134-A179 HydrophobicContact CD1-CB 3.77Å; I134-A179 HydrophobicContact CG2-CB 3.83Å
135F98.9Very high97.9Very high1 Ų142 Ų420%0.00423%0.229CC..EExtended strand (participates in β ladder)trans-138.6158.1-172.172.8-80.9000110.7I103 I104 H106 L110 D142 D145 L146I103-F135 CarbonylContact C-O 3.5Å; I103-F135 VanDerWaalsContact CA-O 3.24Å; I103-F135 WeakPolarHBondContact CA-O 3.36Å; I104-F135 HydrophobicContact CB-CD1 4.03Å; I104-F135 HydrophobicContact CB-CE1 3.43Å; I104-F135 VanDerWaalsContact CB-CE1 3.43Å; I104-F135 HydrophobicContact CB-CE2 4.25Å; I104-F135 HydrophobicContact CB-CZ 3.56Å; I104-F135 HydrophobicContact CD1-CE1 4.42Å; I104-F135 HydrophobicContact CD1-CE2 3.93Å; I104-F135 HydrophobicContact CD1-CZ 3.64Å; I104-F135 HydrophobicContact CG1-CZ 4.18Å; I104-F135 HydrophobicContact CG2-CD1 4.36Å; I104-F135 HydrophobicContact CG2-CE1 3.41Å; I104-F135 VanDerWaalsContact CG2-CE1 3.41Å; I104-F135 HydrophobicContact CG2-CZ 3.66Å; I104-F135 PolarHBondContact N-O 3.42Å; I104-F135 WeakPolarHBondContact O-CD1 3.48Å; I104-F135 PolarHBondContact O-N 3.03Å; I104-F135 VanDerWaalsContact O-N 3.09Å; H106-F135 HydrophobicContact CB-CD1 4.31Å; H106-F135 HydrophobicContact CB-CE1 3.93Å; L110-F135 HydrophobicContact CD1-CB 4.48Å; L110-F135 HydrophobicContact CD1-CD1 3.69Å; L110-F135 HydrophobicContact CD1-CE1 4.04Å; L110-F135 HydrophobicContact CD1-CG 4.09Å; F135-D142 HydrophobicContact CZ-CB 4.27Å; F135-D145 CarbonylContact C-O 3.57Å; F135-D145 VanDerWaalsContact CA-O 3.22Å; F135-D145 WeakPolarHBondContact CA-O 3.48Å; F135-D145 VanDerWaalsContact CB-O 3.3Å; F135-D145 WeakPolarHBondContact CB-O 3.5Å; F135-L146 HydrophobicContact CB-CD2 4.23Å
136W98.8Very high97.9Very high15 Ų1538.7 Ų38.76%0.05721%0.214CC..EExtended strand (participates in β ladder)trans-78.4125.9174.8-59.599.5000109H100 S102 I103 G144 D145 L147 I183 A188 P189 R190H100-W136 WeakPolarHBondContact O-CZ3 3.39Å; S102-W136 WeakPolarHBondContact O-CA 3.07Å; I103-W136 HydrophobicContact CG2-CD2 4.01Å; I103-W136 HydrophobicContact CG2-CE3 3.42Å; I103-W136 VanDerWaalsContact CG2-CE3 3.42Å; I103-W136 HydrophobicContact CG2-CH2 4.4Å; I103-W136 HydrophobicContact CG2-CZ3 3.61Å; W136-G144 CarbonylContact O-C 3.28Å; W136-G144 VanDerWaalsContact O-CA 3.25Å; W136-G144 WeakPolarHBondContact O-CA 3.34Å; W136-D145 HydrophobicContact CB-CB 4.46Å; W136-D145 PolarHBondContact N-O 3.06Å; W136-L147 HydrophobicContact CD2-CD1 4.41Å; W136-L147 HydrophobicContact CH2-CD1 4.17Å; W136-L147 HydrophobicContact CZ2-CD1 3.69Å; W136-L147 HydrophobicContact CZ2-CG 4.32Å; W136-I183 HydrophobicContact CH2-CD1 3.56Å; W136-I183 HydrophobicContact CH2-CG1 3.62Å; W136-I183 HydrophobicContact CZ2-CD1 4.4Å; W136-I183 HydrophobicContact CZ2-CG1 4.26Å; W136-I183 HydrophobicContact CZ3-CD1 3.77Å; W136-I183 HydrophobicContact CZ3-CG1 4.33Å; W136-A188 HydrophobicContact CH2-CB 4.21Å; W136-A188 HydrophobicContact CZ2-CB 3.73Å; W136-P189 PolarHBondContact NE1-O 3.5Å; W136-R190 HydrophobicContact CD2-CG 4.45Å; W136-R190 VanDerWaalsContact CD2-CZ 3.44Å; W136-R190 HydrophobicContact CG-CG 4.34Å; W136-R190 VanDerWaalsContact CG-NH1 3.33Å; W136-R190 HydrophobicContact CZ2-CG 4.23Å; W136-R190 VanDerWaalsContact CZ3-NH2 3.28Å; W136-R190 VanDerWaalsContact NE1-CG 3.26Å
137A98.3Very high97.9Very high21 Ų2137 Ų3717%0.17420%0.195CC..  trans-66.7137.6178.800000111.3I95 S102 I104I95-A137 HydrophobicContact CD1-CB 4.19Å; I95-A137 HydrophobicContact CG2-CB 3.65Å; S102-A137 PolarHBondContact O-N 3.46Å; I104-A137 HydrophobicContact CD1-CB 3.53Å; I104-A137 HydrophobicContact CG1-CB 4.11Å
138D96.9Very high97.9Very high51 Ų5137 Ų3727%0.27320%0.195SC..  trans-124.2-166170.764.5-9.3000109.8G140 T143 G144D138-G140 VanDerWaalsContact C-N 3.31Å; D138-G140 PolarHBondContact OD1-N 2.99Å; D138-T143 PolarHBondContact OD1-OG1 3.37Å; D138-T143 WeakPolarHBondContact OD2-CB 3.44Å; D138-T143 PolarHBondContact OD2-OG1 2.9Å; D138-G144 VanDerWaalsContact CG-CA 3.48Å; D138-G144 PolarHBondContact OD1-N 2.74Å; D138-G144 VanDerWaalsContact OD2-CA 3.31Å; D138-G144 WeakPolarHBondContact OD2-CA 3.31Å; D138-G144 PolarHBondContact OD2-N 2.72Å; D138-G144 VanDerWaalsContact OD2-N 3.13Å
139D94.7Very high97.9Very high128 Ų12833 Ų3368%0.68418%0.178SC*.SBendtrans-85.7-1.6179.163.7-18.9000113.9M92M92-D139 HydrophobicContact CG-CB 4.24Å; M92-D139 HydrophobicContact SD-CB 4.18Å
140G94.8Very high97.9Very high25 Ų2530.4 Ų30.426%0.25817%0.167SC..SBendtrans-94.3-177.1174.200000113.6D138 T143D138-G140 VanDerWaalsContact C-N 3.31Å; D138-G140 PolarHBondContact OD1-N 2.99Å; G140-T143 VanDerWaalsContact CA-OG1 3.23Å; G140-T143 WeakPolarHBondContact CA-OG1 3.49Å
141L94.7Very high97.9Very high82 Ų8235.3 Ų35.343%0.42919%0.189SC..SBendtrans-101.5105.9177.8179.966.1000109.4T143 Y200L141-T143 PolarHBondContact O-N 3.28Å; L141-Y200 HydrophobicContact CD2-CD2 4.08Å; L141-Y200 HydrophobicContact CD2-CE2 3.62Å
142D97Very high97.9Very high22 Ų2236.2 Ų36.212%0.11820%0.195CC..SBendtrans56.833.2179.3-50.4-36.8000113.6H106 L110 R114 G115 F135 Q193H106-D142 IonicContact CE1-OD2 2.74Å; H106-D142 PolarHBondContact CE1-OD2 3.09Å; H106-D142 VanDerWaalsContact CE1-OD2 3.24Å; H106-D142 IonicContact ND1-OD1 2.72Å; H106-D142 IonicContact ND1-OD2 3.54Å; L110-D142 HydrophobicContact CD1-CB 4.44Å; L110-D142 HydrophobicContact CD2-CB 4.05Å; R114-D142 HydrophobicContact CB-CB 3.97Å; R114-D142 HydrophobicContact CG-CB 3.85Å; R114-D142 PolarHBondContact NE-O 2.66Å; G115-D142 PolarHBondContact N-OD2 2.93Å; F135-D142 HydrophobicContact CZ-CB 4.27Å; D142-Q193 PolarHBondContact O-NE2 3.03Å; D142-Q193 PolarHBondContact O-OE1 2.83Å
143T97.8Very high97.9Very high41 Ų4142.6 Ų42.625%0.25223%0.225SC..  trans-103-22.8-174.143.60000114.5R114 D138 G140 L141 Q193R114-T143 VanDerWaalsContact CZ-CG2 3.48Å; D138-T143 PolarHBondContact OD1-OG1 3.37Å; D138-T143 WeakPolarHBondContact OD2-CB 3.44Å; D138-T143 PolarHBondContact OD2-OG1 2.9Å; G140-T143 VanDerWaalsContact CA-OG1 3.23Å; G140-T143 WeakPolarHBondContact CA-OG1 3.49Å; L141-T143 PolarHBondContact O-N 3.28Å; T143-Q193 VanDerWaalsContact C-NE2 3.25Å; T143-Q193 PolarHBondContact O-NE2 3.44Å
144G98.3Very high97.9Very high3 Ų343.3 Ų43.33%0.03123%0.23CC..SBendtrans-67165.8-171.600000115W136 D138 Q193W136-G144 CarbonylContact O-C 3.28Å; W136-G144 VanDerWaalsContact O-CA 3.25Å; W136-G144 WeakPolarHBondContact O-CA 3.34Å; D138-G144 VanDerWaalsContact CG-CA 3.48Å; D138-G144 PolarHBondContact OD1-N 2.74Å; D138-G144 VanDerWaalsContact OD2-CA 3.31Å; D138-G144 WeakPolarHBondContact OD2-CA 3.31Å; D138-G144 PolarHBondContact OD2-N 2.72Å; D138-G144 VanDerWaalsContact OD2-N 3.13Å; G144-Q193 PolarHBondContact O-NE2 3.39Å
145D98.8Very high97.9Very high54 Ų5446.6 Ų46.629%0.28925%0.247SC..PPolyproline II helixtrans-53.5137.5-172.6-65.6-14.2000112.9F135 W136 R190 L191 P192F135-D145 CarbonylContact C-O 3.57Å; F135-D145 VanDerWaalsContact CA-O 3.22Å; F135-D145 WeakPolarHBondContact CA-O 3.48Å; F135-D145 VanDerWaalsContact CB-O 3.3Å; F135-D145 WeakPolarHBondContact CB-O 3.5Å; W136-D145 HydrophobicContact CB-CB 4.46Å; W136-D145 PolarHBondContact N-O 3.06Å; D145-R190 HydrophobicContact CB-CB 4.32Å; D145-L191 CarbonylContact C-O 3.39Å; D145-L191 WeakPolarHBondContact CA-O 3.33Å; D145-P192 WeakPolarHBondContact OD1-CA 3.44Å
146L98.8Very high97.8Very high19 Ų1952.7 Ų52.710%0.09929%0.287CS..EExtended strand (participates in β ladder)trans-71.4138.8174.8-55.7176.5000111L110 F135 L191 Q193L110-L146 HydrophobicContact CB-CD2 3.8Å; L110-L146 HydrophobicContact CD1-CD2 4.32Å; F135-L146 HydrophobicContact CB-CD2 4.23Å; L146-L191 HydrophobicContact CB-CB 4.31Å; L146-L191 PolarHBondContact N-O 3.45Å; L146-L191 PolarHBondContact O-N 2.79Å; L146-Q193 HydrophobicContact CD1-CG 4.36Å; L146-Q193 HydrophobicContact CD2-CG 3.89Å; L146-Q193 HydrophobicContact CG-CG 3.82Å
147L98.8Very high97.7Very high7 Ų759.2 Ų59.24%0.03732%0.322CS..EExtended strand (participates in β ladder)trans-107.8-48.4172.3-172.3167.7000110.6I103 I134 W136 A179 L182 I183 A188 P189I103-L147 HydrophobicContact CG2-CD1 3.87Å; I134-L147 HydrophobicContact CG2-CB 4.48Å; I134-L147 WeakPolarHBondContact O-CA 3.26Å; I134-L147 WeakPolarHBondContact O-CB 3.24Å; I134-L147 PolarHBondContact O-N 2.96Å; W136-L147 HydrophobicContact CD2-CD1 4.41Å; W136-L147 HydrophobicContact CH2-CD1 4.17Å; W136-L147 HydrophobicContact CZ2-CD1 3.69Å; W136-L147 HydrophobicContact CZ2-CG 4.32Å; L147-A179 HydrophobicContact CD1-CB 4.1Å; L147-A179 HydrophobicContact CD2-CB 3.59Å; L147-L182 HydrophobicContact CD2-CD1 4.12Å; L147-I183 HydrophobicContact CD1-CD1 3.93Å; L147-I183 HydrophobicContact CD1-CG1 4.13Å; L147-A188 HydrophobicContact CD1-CB 4.15Å; L147-A188 HydrophobicContact CG-CB 4.23Å; L147-P189 WeakPolarHBondContact O-CG 3.38Å
148L98.1Very high97.8Very high28 Ų2859.2 Ų59.215%0.14732%0.32CS..EExtended strand (participates in β ladder)trans-145.4148-179.7-17972.3000109.2S133 I134S133-L148 CarbonylContact C-O 3.56Å; S133-L148 WeakPolarHBondContact CA-O 3.45Å; I134-L148 HydrophobicContact CB-CB 4.24Å; I134-L148 HydrophobicContact CD1-CB 4.29Å; I134-L148 HydrophobicContact CD1-CD2 3.91Å; I134-L148 PolarHBondContact N-O 3.25Å; I134-L148 PolarHBondContact O-N 2.94Å; I134-L148 VanDerWaalsContact O-N 3.08Å
149Q98.6Very high97.8Very high80 Ų8060.1 Ų60.137%0.37433%0.327SS..EExtended strand (participates in β ladder)trans-141.1142.4170.9-165.9169.246.600109.5L109 L110 F132 S133L109-Q149 HydrophobicContact CD2-CG 3.54Å; L110-Q149 PolarHBondContact O-NE2 2.92Å; F132-Q149 WeakPolarHBondContact O-CA 3.32Å; F132-Q149 WeakPolarHBondContact O-CG 3.39Å; S133-Q149 PolarHBondContact OG-NE2 2.83Å
150K98.8Very high98Very high58 Ų5856.5 Ų56.525%0.25231%0.31SS..EExtended strand (participates in β ladder)trans-134.9137.5171.3-71.5-166.4178.9175.30110G131 F132 F167 E171G131-K150 CarbonylContact C-O 3.58Å; G131-K150 WeakPolarHBondContact CA-O 3.41Å; F132-K150 HydrophobicContact CD1-CB 4.28Å; F132-K150 HydrophobicContact CE1-CB 3.68Å; F132-K150 HydrophobicContact CE1-CD 4.06Å; F132-K150 HydrophobicContact CE1-CG 4.24Å; F132-K150 HydrophobicContact CE2-CB 4.43Å; F132-K150 HydrophobicContact CZ-CB 3.77Å; F132-K150 HydrophobicContact CZ-CD 3.77Å; F132-K150 HydrophobicContact CZ-CG 3.88Å; F132-K150 PolarHBondContact N-O 3.13Å; F132-K150 PolarHBondContact O-N 3.26Å; K150-F167 HydrophobicContact CB-CZ 4.21Å; K150-E171 IonicContact NZ-OE2 3.52Å; K150-E171 PolarHBondContact NZ-OE2 3.2Å
151E98.8Very high98.2Very high105 Ų10558.7 Ų58.749%0.49132%0.321SS..EExtended strand (participates in β ladder)trans-110.5160179.362.4172.6-136.500112.5L109 K129 G130 F167L109-E151 HydrophobicContact CD1-CB 4Å; L109-E151 HydrophobicContact CD2-CB 4.02Å; K129-E151 WeakPolarHBondContact CD-OE2 3.38Å; K129-E151 WeakPolarHBondContact CE-OE1 3.36Å; K129-E151 VanDerWaalsContact NZ-CD 3.28Å; K129-E151 IonicContact NZ-OE1 3.41Å; K129-E151 PolarHBondContact NZ-OE1 2.73Å; K129-E151 IonicContact NZ-OE2 2.76Å; K129-E151 PolarHBondContact NZ-OE2 2.95Å; G130-E151 CarbonylContact O-C 3.53Å; G130-E151 VanDerWaalsContact O-CA 3.27Å; G130-E151 WeakPolarHBondContact O-CA 3.41Å; E151-F167 VanDerWaalsContact O-CZ 3.24Å; E151-F167 WeakPolarHBondContact O-CZ 3.15Å
152C98.8Very high98.4Very high20 Ų2057.7 Ų57.714%0.13532%0.318CS..EExtended strand (participates in β ladder)trans-144.4160.3169.666.20000110.4K129 G130 F167K129-C152 WeakPolarHBondContact CA-O 3.48Å; G130-C152 PolarHBondContact N-O 2.96Å; G130-C152 PolarHBondContact O-N 2.81Å; C152-F167 HydrophobicContact CB-CB 4.41Å; C152-F167 HydrophobicContact CB-CD1 3.7Å; C152-F167 HydrophobicContact CB-CD2 3.63Å; C152-F167 HydrophobicContact CB-CE1 3.75Å; C152-F167 HydrophobicContact CB-CE2 3.67Å; C152-F167 HydrophobicContact CB-CG 3.64Å; C152-F167 HydrophobicContact CB-CZ 3.73Å; C152-F167 WeakPolarHBondContact SG-CD1 3.49Å
153E98.7Very high98.5Very high134 Ų13456.7 Ų56.763%0.62631%0.313SS*.EExtended strand (participates in β ladder)trans-72.5130.6168.7-173.9-177.5178.300110.6L155 R166E153-L155 HydrophobicContact CG-CD2 4.39Å; E153-R166 PolarHBondContact O-NH2 2.93Å
154V98.8Very high98.5Very high16 Ų1657.8 Ų57.810%0.09731%0.313CS..PPolyproline II helixtrans-83.6118.2168.9-179.70000107.8T122 L123 D127 K128 G130 D158 L163T122-V154 HydrophobicContact CG2-CG2 4.05Å; L123-V154 HydrophobicContact CD2-CG1 3.58Å; D127-V154 VanDerWaalsContact O-CB 3.25Å; D127-V154 WeakPolarHBondContact O-CB 3.46Å; D127-V154 WeakPolarHBondContact O-CG2 3.45Å; K128-V154 PolarHBondContact O-N 3.48Å; G130-V154 VanDerWaalsContact N-CG2 3.31Å; V154-D158 HydrophobicContact CG1-CB 4.22Å; V154-L163 HydrophobicContact CG2-CD2 4.5Å
155L98.5Very high98.5Very high69 Ų6962.1 Ų62.136%0.36134%0.335SS..PPolyproline II helixtrans-76.9154.9-179.4-61.2-177.2000111.2E153 D157 D158E153-L155 HydrophobicContact CG-CD2 4.39Å; L155-D157 PolarHBondContact O-N 3.22Å; L155-D157 VanDerWaalsContact O-N 3.13Å; L155-D158 HydrophobicContact CB-CB 4.44Å; L155-D158 PolarHBondContact N-OD2 3.23Å; L155-D158 WeakPolarHBondContact O-CB 3.44Å; L155-D158 PolarHBondContact O-N 3.12Å
156P97.6Very high98.5Very high129 Ų12965 Ų6584%0.83834%0.342SS*.THydrogen-bonded Turntrans-54.3-34.4-179.2-28.535.9000114.8
157D97.1Very high98.5Very high151 Ų15165.8 Ų65.881%0.80735%0.345SS*.THydrogen-bonded Turntrans-105.615.1-178.2-58.2-39.8000112.8L155 T159L155-D157 PolarHBondContact O-N 3.22Å; L155-D157 VanDerWaalsContact O-N 3.13Å; D157-T159 PolarHBondContact O-N 2.84Å
158D98.5Very high98.5Very high21 Ų2165.5 Ų65.511%0.11234%0.343CS..  trans-64.1132.6176.8-100.9-33.4000111.1L123 V154 L155 T162 L163 R166L123-D158 HydrophobicContact CD2-CB 4.06Å; V154-D158 HydrophobicContact CG1-CB 4.22Å; L155-D158 HydrophobicContact CB-CB 4.44Å; L155-D158 PolarHBondContact N-OD2 3.23Å; L155-D158 WeakPolarHBondContact O-CB 3.44Å; L155-D158 PolarHBondContact O-N 3.12Å; D158-T162 WeakPolarHBondContact CA-OG1 3.42Å; D158-T162 WeakPolarHBondContact OD1-CB 3.25Å; D158-T162 PolarHBondContact OD1-OG1 3.13Å; D158-L163 HydrophobicContact CB-CB 4.45Å; D158-L163 PolarHBondContact OD1-N 2.99Å; D158-R166 IonicContact OD1-NH2 3.09Å; D158-R166 IonicContact OD2-CZ 2.93Å; D158-R166 IonicContact OD2-NH2 2.69Å; D158-R166 PolarHBondContact OD2-NH2 2.9Å
159T98.7Very high98.5Very high70 Ų7066 Ų6643%0.42934%0.344SS..  trans-103168166.967.30000109.2D157 S161 T162 L163D157-T159 PolarHBondContact O-N 2.84Å; T159-S161 PolarHBondContact O-N 3.15Å; T159-S161 VanDerWaalsContact O-N 3.16Å; T159-S161 PolarHBondContact OG1-N 2.88Å; T159-T162 PolarHBondContact N-OG1 2.98Å; T159-T162 PolarHBondContact O-N 3.3Å; T159-T162 PolarHBondContact O-OG1 3.18Å; T159-T162 WeakPolarHBondContact OG1-CG2 3.31Å; T159-T162 PolarHBondContact OG1-N 3.04Å; T159-T162 VanDerWaalsContact OG1-N 3.1Å; T159-T162 PolarHBondContact OG1-OG1 2.93Å; T159-L163 WeakPolarHBondContact O-CB 3.37Å; T159-L163 PolarHBondContact O-N 3.45Å
160V98.6Very high98.6Very high53 Ų5364.2 Ų64.232%0.32134%0.34SS..Hα-helixtrans-51.8-42.2172.9174.10000110.5I119 L123 Y164I119-V160 HydrophobicContact CB-CG1 4.32Å; I119-V160 HydrophobicContact CG2-CB 4.32Å; I119-V160 HydrophobicContact CG2-CG1 3.92Å; I119-V160 HydrophobicContact CG2-CG2 4.36Å; L123-V160 HydrophobicContact CD1-CB 4.37Å; L123-V160 HydrophobicContact CD1-CG2 3.79Å; V160-Y164 WeakPolarHBondContact O-CB 3.27Å; V160-Y164 PolarHBondContact O-N 3.49Å
161S98.5Very high98.6Very high70 Ų7063.4 Ų63.449%0.4934%0.337SS..Hα-helixtrans-68.9-46.7-178.7-174.10000112.5T159 Y164 N165T159-S161 PolarHBondContact O-N 3.15Å; T159-S161 VanDerWaalsContact O-N 3.16Å; T159-S161 PolarHBondContact OG1-N 2.88Å; S161-Y164 PolarHBondContact O-N 3.21Å; S161-N165 VanDerWaalsContact O-CB 3.31Å; S161-N165 WeakPolarHBondContact O-CB 3.11Å; S161-N165 PolarHBondContact O-N 3.1Å; S161-N165 PolarHBondContact O-ND2 2.88Å; S161-N165 PolarHBondContact OG-ND2 3.01Å; S161-N165 VanDerWaalsContact OG-ND2 3.15Å
162T98.8Very high98.6Very high61 Ų6158.4 Ų58.437%0.37431%0.313SS..Hα-helixtrans-68.3-43.1-177.856.40000111.2D158 T159 Y164 R166D158-T162 WeakPolarHBondContact CA-OG1 3.42Å; D158-T162 WeakPolarHBondContact OD1-CB 3.25Å; D158-T162 PolarHBondContact OD1-OG1 3.13Å; T159-T162 PolarHBondContact N-OG1 2.98Å; T159-T162 PolarHBondContact O-N 3.3Å; T159-T162 PolarHBondContact O-OG1 3.18Å; T159-T162 WeakPolarHBondContact OG1-CG2 3.31Å; T159-T162 PolarHBondContact OG1-N 3.04Å; T159-T162 VanDerWaalsContact OG1-N 3.1Å; T159-T162 PolarHBondContact OG1-OG1 2.93Å; T162-Y164 PolarHBondContact O-N 2.67Å; T162-R166 WeakPolarHBondContact O-CB 3.22Å; T162-R166 PolarHBondContact O-N 3.43Å
163L98.8Very high98.6Very high2 Ų258 Ų581%0.0131%0.31CS..Hα-helixtrans-63-43176-178.658.9000111.4I119 L123 V154 D158 T159 F167 L168I119-L163 HydrophobicContact CG2-CD2 4.14Å; L123-L163 HydrophobicContact CD2-CD2 4.25Å; V154-L163 HydrophobicContact CG2-CD2 4.5Å; D158-L163 HydrophobicContact CB-CB 4.45Å; D158-L163 PolarHBondContact OD1-N 2.99Å; T159-L163 WeakPolarHBondContact O-CB 3.37Å; T159-L163 PolarHBondContact O-N 3.45Å; L163-F167 PolarHBondContact O-N 3.15Å; L163-F167 VanDerWaalsContact O-N 3.13Å; L163-L168 HydrophobicContact CD2-CD1 4.26Å; L163-L168 HydrophobicContact CG-CD1 3.92Å; L163-L168 HydrophobicContact CG-CG 4.28Å; L163-L168 PolarHBondContact O-N 3.4Å
164Y98.8Very high98.6Very high63 Ų6357.2 Ų57.225%0.24730%0.304CS..Iπ-helixtrans-62.9-54177.8-175.6-102.4000112.1I119 V160 S161 T162 R166 L168 F169I119-Y164 HydrophobicContact CD1-CD2 3.74Å; I119-Y164 HydrophobicContact CD1-CE2 4.46Å; V160-Y164 WeakPolarHBondContact O-CB 3.27Å; V160-Y164 PolarHBondContact O-N 3.49Å; S161-Y164 PolarHBondContact O-N 3.21Å; T162-Y164 PolarHBondContact O-N 2.67Å; Y164-R166 PolarHBondContact O-N 3.38Å; Y164-L168 HydrophobicContact CD2-CB 4.06Å; Y164-L168 PolarHBondContact O-N 3.2Å; Y164-F169 HydrophobicContact CD1-CB 4Å; Y164-F169 HydrophobicContact CE1-CB 3.8Å; Y164-F169 AromaticContact CE1-CD2 3.54Å; Y164-F169 HydrophobicContact CE1-CD2 3.54Å; Y164-F169 HydrophobicContact CE1-CE2 4.49Å; Y164-F169 HydrophobicContact CE1-CG 4.04Å; Y164-F169 HydrophobicContact CE2-CB 4.36Å; Y164-F169 HydrophobicContact CG-CB 4.39Å; Y164-F169 AromaticContact CZ-CD2 3.6Å; Y164-F169 VanDerWaalsContact O-CB 3.25Å; Y164-F169 WeakPolarHBondContact O-CB 3.2Å; Y164-F169 PolarHBondContact O-N 3.35Å; Y164-F169 WeakPolarHBondContact OH-CD2 3.41Å
165N98.5Very high98.6Very high95 Ų9556.4 Ų56.451%0.50830%0.3SS..Iπ-helixtrans-69-36-175.3-67.2-34.4000112.6S161 P170S161-N165 VanDerWaalsContact O-CB 3.31Å; S161-N165 WeakPolarHBondContact O-CB 3.11Å; S161-N165 PolarHBondContact O-N 3.1Å; S161-N165 PolarHBondContact O-ND2 2.88Å; S161-N165 PolarHBondContact OG-ND2 3.01Å; S161-N165 VanDerWaalsContact OG-ND2 3.15Å; N165-P170 WeakPolarHBondContact O-CD 3.36Å
166R98.4Very high98.6Very high115 Ų11553.1 Ų53.143%0.43428%0.282SS..Iπ-helixtrans-73.6-39.2-178.2-178.6174.663.8122.65.9112.6E153 D158 T162 Y164E153-R166 PolarHBondContact O-NH2 2.93Å; D158-R166 IonicContact OD1-NH2 3.09Å; D158-R166 IonicContact OD2-CZ 2.93Å; D158-R166 IonicContact OD2-NH2 2.69Å; D158-R166 PolarHBondContact OD2-NH2 2.9Å; T162-R166 WeakPolarHBondContact O-CB 3.22Å; T162-R166 PolarHBondContact O-N 3.43Å; Y164-R166 PolarHBondContact O-N 3.38Å
167F98.8Very high98.7Very high34 Ų3447.5 Ų47.515%0.14925%0.246CC..Iπ-helixtrans-132.5-60.2-170.1-173.9-95.4000113.8F132 K150 E151 C152 L163 F169 P170 E171F132-F167 HydrophobicContact CD1-CE1 4.08Å; F132-F167 HydrophobicContact CE1-CE1 4.23Å; K150-F167 HydrophobicContact CB-CZ 4.21Å; E151-F167 VanDerWaalsContact O-CZ 3.24Å; E151-F167 WeakPolarHBondContact O-CZ 3.15Å; C152-F167 HydrophobicContact CB-CB 4.41Å; C152-F167 HydrophobicContact CB-CD1 3.7Å; C152-F167 HydrophobicContact CB-CD2 3.63Å; C152-F167 HydrophobicContact CB-CE1 3.75Å; C152-F167 HydrophobicContact CB-CE2 3.67Å; C152-F167 HydrophobicContact CB-CG 3.64Å; C152-F167 HydrophobicContact CB-CZ 3.73Å; C152-F167 WeakPolarHBondContact SG-CD1 3.49Å; L163-F167 PolarHBondContact O-N 3.15Å; L163-F167 VanDerWaalsContact O-N 3.13Å; F167-F169 VanDerWaalsContact C-N 3.33Å; F167-F169 PolarHBondContact O-N 3.02Å; F167-P170 WeakPolarHBondContact O-CD 3.43Å; F167-E171 HydrophobicContact CD2-CB 4.36Å; F167-E171 HydrophobicContact CD2-CG 3.88Å; F167-E171 HydrophobicContact CE1-CB 4.5Å; F167-E171 HydrophobicContact CE2-CB 4.19Å; F167-E171 HydrophobicContact CE2-CG 3.79Å; F167-E171 HydrophobicContact CZ-CB 4.26Å; F167-E171 HydrophobicContact CZ-CG 4.34Å; F167-E171 VanDerWaalsContact O-CB 3.3Å; F167-E171 WeakPolarHBondContact O-CB 3.09Å; F167-E171 PolarHBondContact O-N 3.07Å
168L98.8Very high98.7Very high1 Ų143.8 Ų43.81%0.00522%0.223CC..Iπ-helixtrans-62.1-39.5-167.5-58.2168.8000112.6Y105 P107 I119 G131 F132 L163 Y164 G172Y105-L168 PolarHBondContact OH-O 3.06Å; Y105-L168 VanDerWaalsContact OH-O 3.1Å; P107-L168 HydrophobicContact CB-CD1 4.29Å; I119-L168 HydrophobicContact CB-CD1 4.43Å; I119-L168 HydrophobicContact CD1-CD1 3.6Å; I119-L168 HydrophobicContact CG1-CD1 3.68Å; I119-L168 HydrophobicContact CG2-CD1 3.94Å; G131-L168 VanDerWaalsContact C-CD2 3.48Å; G131-L168 WeakPolarHBondContact O-CD2 3.34Å; F132-L168 HydrophobicContact CB-CD2 4.31Å; L163-L168 HydrophobicContact CD2-CD1 4.26Å; L163-L168 HydrophobicContact CG-CD1 3.92Å; L163-L168 HydrophobicContact CG-CG 4.28Å; L163-L168 PolarHBondContact O-N 3.4Å; Y164-L168 HydrophobicContact CD2-CB 4.06Å; Y164-L168 PolarHBondContact O-N 3.2Å; L168-G172 WeakPolarHBondContact O-CA 3.44Å; L168-G172 PolarHBondContact O-N 3.04Å
169F98.8Very high98.8Very high39 Ų3942.8 Ų42.817%0.17122%0.218CC..Hα-helixtrans-67.5-63.5176.6-176.9-87.7000112.2L10 F11 E14 Y164 F167 E171 G172 I173L10-F169 HydrophobicContact CB-CE2 4.49Å; L10-F169 HydrophobicContact CD2-CZ 4.14Å; L10-F169 HydrophobicContact CG-CE2 4.29Å; L10-F169 HydrophobicContact CG-CZ 3.99Å; F11-F169 HydrophobicContact CB-CD2 4.16Å; F11-F169 HydrophobicContact CB-CE2 3.87Å; F11-F169 AromaticContact CD2-CD2 3.63Å; F11-F169 HydrophobicContact CD2-CD2 3.63Å; F11-F169 AromaticContact CD2-CE2 3.98Å; F11-F169 HydrophobicContact CD2-CE2 3.98Å; F11-F169 HydrophobicContact CD2-CG 4.28Å; F11-F169 WeakPolarHBondContact CE2-O 3.01Å; F11-F169 HydrophobicContact CG-CD2 4.39Å; F11-F169 HydrophobicContact CG-CE2 4.43Å; E14-F169 HydrophobicContact CG-CZ 4.02Å; Y164-F169 HydrophobicContact CD1-CB 4Å; Y164-F169 HydrophobicContact CE1-CB 3.8Å; Y164-F169 AromaticContact CE1-CD2 3.54Å; Y164-F169 HydrophobicContact CE1-CD2 3.54Å; Y164-F169 HydrophobicContact CE1-CE2 4.49Å; Y164-F169 HydrophobicContact CE1-CG 4.04Å; Y164-F169 HydrophobicContact CE2-CB 4.36Å; Y164-F169 HydrophobicContact CG-CB 4.39Å; Y164-F169 AromaticContact CZ-CD2 3.6Å; Y164-F169 VanDerWaalsContact O-CB 3.25Å; Y164-F169 WeakPolarHBondContact O-CB 3.2Å; Y164-F169 PolarHBondContact O-N 3.35Å; Y164-F169 WeakPolarHBondContact OH-CD2 3.41Å; F167-F169 VanDerWaalsContact C-N 3.33Å; F167-F169 PolarHBondContact O-N 3.02Å; F169-E171 PolarHBondContact O-N 2.69Å; F169-G172 PolarHBondContact O-N 3.05Å; F169-I173 HydrophobicContact CD1-CD1 3.84Å; F169-I173 HydrophobicContact CE1-CD1 3.49Å; F169-I173 VanDerWaalsContact CE1-CD1 3.49Å; F169-I173 HydrophobicContact CE2-CD1 4.35Å; F169-I173 HydrophobicContact CG-CD1 4.39Å; F169-I173 HydrophobicContact CZ-CD1 3.78Å; F169-I173 WeakPolarHBondContact O-CD1 3.24Å; F169-I173 WeakPolarHBondContact O-CG1 3.35Å; F169-I173 PolarHBondContact O-N 3.21Å; F169-I173 VanDerWaalsContact O-N 3.16Å
170P98.8Very high98.8Very high42 Ų4239.5 Ų39.527%0.27320%0.198SC..Hα-helixtrans-66.6-40.2-174.926-35.6000113.3N165 F167 K174N165-P170 WeakPolarHBondContact O-CD 3.36Å; F167-P170 WeakPolarHBondContact O-CD 3.43Å; P170-K174 WeakPolarHBondContact O-CG 3.05Å; P170-K174 PolarHBondContact O-N 2.9Å
171E98.9Very high98.8Very high41 Ų4142 Ų4219%0.19220%0.201CC..Hα-helixtrans-79.1-28.8179.6-68.1-60.312700112.4F132 K150 F167 F169 K174 G175F132-E171 VanDerWaalsContact CE1-C 3.46Å; F132-E171 HydrophobicContact CE1-CB 3.79Å; F132-E171 WeakPolarHBondContact CE1-O 3.41Å; F132-E171 WeakPolarHBondContact CZ-O 3.47Å; K150-E171 IonicContact NZ-OE2 3.52Å; K150-E171 PolarHBondContact NZ-OE2 3.2Å; F167-E171 HydrophobicContact CD2-CB 4.36Å; F167-E171 HydrophobicContact CD2-CG 3.88Å; F167-E171 HydrophobicContact CE1-CB 4.5Å; F167-E171 HydrophobicContact CE2-CB 4.19Å; F167-E171 HydrophobicContact CE2-CG 3.79Å; F167-E171 HydrophobicContact CZ-CB 4.26Å; F167-E171 HydrophobicContact CZ-CG 4.34Å; F167-E171 VanDerWaalsContact O-CB 3.3Å; F167-E171 WeakPolarHBondContact O-CB 3.09Å; F167-E171 PolarHBondContact O-N 3.07Å; F169-E171 PolarHBondContact O-N 2.69Å; E171-K174 PolarHBondContact O-N 3.38Å; E171-K174 WeakPolarHBondContact OE1-CD 3.48Å; E171-K174 WeakPolarHBondContact OE1-CE 3.47Å; E171-K174 IonicContact OE1-NZ 2.87Å; E171-K174 PolarHBondContact OE1-NZ 3.13Å; E171-G175 PolarHBondContact O-N 3.05Å
172G98.9Very high98.8Very high0 Ų040.5 Ų40.50%019%0.188CC..Hα-helixtrans-63.7-41.5173.200000112.5L168 F169 G175 M176L168-G172 WeakPolarHBondContact O-CA 3.44Å; L168-G172 PolarHBondContact O-N 3.04Å; F169-G172 PolarHBondContact O-N 3.05Å; G172-G175 PolarHBondContact O-N 3.01Å; G172-M176 PolarHBondContact O-N 3.21Å
173I98.9Very high98.8Very high11 Ų1138 Ų386%0.05617%0.172CC..Hα-helixtrans-59.4-51173.8-66.7157.7000110.2F11 E14 V15 F169 G175 M176 V177F11-I173 HydrophobicContact CD2-CD1 4.42Å; F11-I173 HydrophobicContact CD2-CG1 3.93Å; F11-I173 HydrophobicContact CE2-CG1 3.77Å; F11-I173 HydrophobicContact CZ-CG1 4.41Å; E14-I173 HydrophobicContact CB-CD1 3.53Å; E14-I173 HydrophobicContact CB-CG1 4.05Å; E14-I173 HydrophobicContact CB-CG2 4.49Å; E14-I173 HydrophobicContact CG-CD1 4.08Å; V15-I173 HydrophobicContact CG2-CB 4.47Å; V15-I173 HydrophobicContact CG2-CG1 4.16Å; V15-I173 HydrophobicContact CG2-CG2 4.43Å; F169-I173 HydrophobicContact CD1-CD1 3.84Å; F169-I173 HydrophobicContact CE1-CD1 3.49Å; F169-I173 VanDerWaalsContact CE1-CD1 3.49Å; F169-I173 HydrophobicContact CE2-CD1 4.35Å; F169-I173 HydrophobicContact CG-CD1 4.39Å; F169-I173 HydrophobicContact CZ-CD1 3.78Å; F169-I173 WeakPolarHBondContact O-CD1 3.24Å; F169-I173 WeakPolarHBondContact O-CG1 3.35Å; F169-I173 PolarHBondContact O-N 3.21Å; F169-I173 VanDerWaalsContact O-N 3.16Å; I173-G175 VanDerWaalsContact C-N 3.29Å; I173-G175 PolarHBondContact O-N 2.81Å; I173-M176 PolarHBondContact O-N 3.36Å; I173-M176 VanDerWaalsContact O-N 3.16Å; I173-V177 WeakPolarHBondContact O-CG2 3.44Å; I173-V177 PolarHBondContact O-N 2.95Å; I173-V177 VanDerWaalsContact O-N 3.08Å
174K98.9Very high98.8Very high118 Ų11840.4 Ų40.451%0.51319%0.192SC..Hα-helixtrans-59.7-41.5177.4-66.6174.8-168.7170.30111.6P170 E171 M176 V177 Q178P170-K174 WeakPolarHBondContact O-CG 3.05Å; P170-K174 PolarHBondContact O-N 2.9Å; E171-K174 PolarHBondContact O-N 3.38Å; E171-K174 WeakPolarHBondContact OE1-CD 3.48Å; E171-K174 WeakPolarHBondContact OE1-CE 3.47Å; E171-K174 IonicContact OE1-NZ 2.87Å; E171-K174 PolarHBondContact OE1-NZ 3.13Å; K174-M176 VanDerWaalsContact C-N 3.34Å; K174-V177 PolarHBondContact O-N 3.28Å; K174-Q178 VanDerWaalsContact O-CB 3.31Å; K174-Q178 WeakPolarHBondContact O-CB 3.38Å; K174-Q178 PolarHBondContact O-N 2.77Å
175G98.9Very high98.7Very high0 Ų042 Ų420%020%0.202CC..Hα-helixtrans-57.6-47.5175.400000111.2I134 E171 G172 I173 V177 Q178 A179I134-G175 WeakPolarHBondContact CD1-O 3.4Å; E171-G175 PolarHBondContact O-N 3.05Å; G172-G175 PolarHBondContact O-N 3.01Å; I173-G175 VanDerWaalsContact C-N 3.29Å; I173-G175 PolarHBondContact O-N 2.81Å; G175-V177 PolarHBondContact O-N 3.31Å; G175-Q178 WeakPolarHBondContact O-CB 3.17Å; G175-Q178 PolarHBondContact O-N 2.82Å; G175-A179 WeakPolarHBondContact O-CB 3.23Å; G175-A179 PolarHBondContact O-N 3.49Å
176M98.9Very high98.7Very high0 Ų040.8 Ų40.80%021%0.212CC..Hα-helixtrans-63.6-43.8-179.6-77.6-44.7-39.100112.7V15 V82 I103 Y105 I134 G172 I173 K174 Q178 A179 V180V15-M176 HydrophobicContact CG1-CB 4.12Å; V15-M176 HydrophobicContact CG2-CB 4.14Å; V15-M176 HydrophobicContact CG2-CG 4.31Å; V82-M176 HydrophobicContact CG1-CE 4.07Å; I103-M176 HydrophobicContact CB-CE 4.46Å; I103-M176 HydrophobicContact CD1-CE 3.28Å; I103-M176 HydrophobicContact CG1-CE 3.64Å; Y105-M176 HydrophobicContact CD2-CG 4.47Å; I134-M176 HydrophobicContact CB-SD 4.16Å; I134-M176 HydrophobicContact CD1-CE 4.16Å; I134-M176 HydrophobicContact CD1-CG 4.24Å; I134-M176 HydrophobicContact CD1-SD 3.39Å; I134-M176 WeakPolarHBondContact CD1-SD 3.29Å; I134-M176 HydrophobicContact CG1-CE 4.49Å; I134-M176 HydrophobicContact CG1-SD 3.48Å; I134-M176 WeakPolarHBondContact CG1-SD 3.41Å; I134-M176 HydrophobicContact CG2-CE 3.68Å; I134-M176 HydrophobicContact CG2-SD 3.66Å; G172-M176 PolarHBondContact O-N 3.21Å; I173-M176 PolarHBondContact O-N 3.36Å; I173-M176 VanDerWaalsContact O-N 3.16Å; K174-M176 VanDerWaalsContact C-N 3.34Å; M176-Q178 VanDerWaalsContact C-N 3.32Å; M176-Q178 PolarHBondContact O-N 3.24Å; M176-A179 HydrophobicContact CE-CB 4.18Å; M176-A179 PolarHBondContact O-N 3.37Å; M176-V180 WeakPolarHBondContact O-CG2 3.47Å; M176-V180 PolarHBondContact O-N 3.18Å
177V98.8Very high98.7Very high11 Ų1142 Ų427%0.06722%0.22CC..Hα-helixtrans-60.6-45175.5175.40000110.7H18 E22 I173 K174 G175 A179 V180 R181H18-V177 HydrophobicContact CB-CG2 3.52Å; E22-V177 HydrophobicContact CG-CG1 3.79Å; I173-V177 WeakPolarHBondContact O-CG2 3.44Å; I173-V177 PolarHBondContact O-N 2.95Å; I173-V177 VanDerWaalsContact O-N 3.08Å; K174-V177 PolarHBondContact O-N 3.28Å; G175-V177 PolarHBondContact O-N 3.31Å; V177-A179 VanDerWaalsContact C-N 3.34Å; V177-A179 PolarHBondContact O-N 3.25Å; V177-V180 PolarHBondContact O-N 3.18Å; V177-R181 PolarHBondContact O-N 2.82Å
178Q98.8Very high98.7Very high73 Ų7341.5 Ų41.534%0.34122%0.223SC..Hα-helixtrans-60.4-42.6176-179.6-177.5-10.800111.8K174 G175 M176 R181 L182K174-Q178 VanDerWaalsContact O-CB 3.31Å; K174-Q178 WeakPolarHBondContact O-CB 3.38Å; K174-Q178 PolarHBondContact O-N 2.77Å; G175-Q178 WeakPolarHBondContact O-CB 3.17Å; G175-Q178 PolarHBondContact O-N 2.82Å; M176-Q178 VanDerWaalsContact C-N 3.32Å; M176-Q178 PolarHBondContact O-N 3.24Å; Q178-R181 WeakPolarHBondContact O-CB 3.49Å; Q178-R181 PolarHBondContact O-N 2.7Å; Q178-L182 HydrophobicContact CG-CD1 4.37Å; Q178-L182 WeakPolarHBondContact O-CG 3.26Å; Q178-L182 PolarHBondContact O-N 3.24Å
179A98.9Very high98.7Very high0 Ų043.7 Ų43.70%024%0.237CC..Hα-helixtrans-61.3-46.5178.300000111.5I103 I134 L147 G175 M176 V177 R181 L182 I183I103-A179 HydrophobicContact CD1-CB 4.11Å; I134-A179 HydrophobicContact CB-CB 4.47Å; I134-A179 HydrophobicContact CD1-CB 3.77Å; I134-A179 HydrophobicContact CG2-CB 3.83Å; L147-A179 HydrophobicContact CD1-CB 4.1Å; L147-A179 HydrophobicContact CD2-CB 3.59Å; G175-A179 WeakPolarHBondContact O-CB 3.23Å; G175-A179 PolarHBondContact O-N 3.49Å; M176-A179 HydrophobicContact CE-CB 4.18Å; M176-A179 PolarHBondContact O-N 3.37Å; V177-A179 VanDerWaalsContact C-N 3.34Å; V177-A179 PolarHBondContact O-N 3.25Å; A179-R181 VanDerWaalsContact C-N 3.3Å; A179-R181 PolarHBondContact O-N 3.25Å; A179-L182 PolarHBondContact O-N 3.42Å; A179-I183 VanDerWaalsContact O-CG1 3.3Å; A179-I183 WeakPolarHBondContact O-CG1 3.34Å; A179-I183 PolarHBondContact O-N 3.43Å
180V98.8Very high98.6Very high0 Ų048 Ų480%025%0.252CS..Hα-helixtrans-61.2-40.5176177.60000111.4M1 I3 L19 H24 L80 V82 I103 M176 V177 I183 A184M1-V180 HydrophobicContact CE-CG1 3.39Å; M1-V180 WeakPolarHBondContact CE-O 3.33Å; I3-V180 HydrophobicContact CD1-CG1 3.61Å; L19-V180 HydrophobicContact CD2-CB 3.86Å; L19-V180 HydrophobicContact CD2-CG1 3.97Å; L19-V180 HydrophobicContact CD2-CG2 3.65Å; H24-V180 VanDerWaalsContact NE2-CG1 3.34Å; H24-V180 WeakPolarHBondContact NE2-CG1 3.49Å; L80-V180 HydrophobicContact CD2-CB 4.43Å; L80-V180 HydrophobicContact CD2-CG1 4.08Å; L80-V180 HydrophobicContact CD2-CG2 3.91Å; V82-V180 HydrophobicContact CG2-CG2 3.7Å; I103-V180 HydrophobicContact CD1-CG2 3.93Å; M176-V180 WeakPolarHBondContact O-CG2 3.47Å; M176-V180 PolarHBondContact O-N 3.18Å; V177-V180 PolarHBondContact O-N 3.18Å; V180-I183 WeakPolarHBondContact O-CB 3.42Å; V180-I183 PolarHBondContact O-N 3.37Å; V180-A184 PolarHBondContact O-N 3.44Å
181R98.7Very high98.6Very high105 Ų10550.9 Ų50.940%0.39627%0.265SS..Hα-helixtrans-60.7-46.3175.3-171-178-58.4168.22.8112.2E22 V177 Q178 A179 I183 A184 E185E22-R181 IonicContact OE1-NH2 2.93Å; E22-R181 PolarHBondContact OE1-NH2 3.09Å; E22-R181 IonicContact OE2-CZ 3.45Å; E22-R181 IonicContact OE2-NE 3.39Å; E22-R181 PolarHBondContact OE2-NE 2.99Å; E22-R181 IonicContact OE2-NH2 2.76Å; E22-R181 PolarHBondContact OE2-NH2 3.24Å; V177-R181 PolarHBondContact O-N 2.82Å; Q178-R181 WeakPolarHBondContact O-CB 3.49Å; Q178-R181 PolarHBondContact O-N 2.7Å; A179-R181 VanDerWaalsContact C-N 3.3Å; A179-R181 PolarHBondContact O-N 3.25Å; R181-I183 PolarHBondContact O-N 3.31Å; R181-A184 WeakPolarHBondContact O-CB 3.43Å; R181-A184 PolarHBondContact O-N 3.16Å; R181-E185 WeakPolarHBondContact CG-OE1 3.25Å; R181-E185 WeakPolarHBondContact O-CG 3.46Å; R181-E185 PolarHBondContact O-N 3.5Å
182L98.8Very high98.6Very high39 Ų3953.6 Ų53.620%0.20429%0.286CS..Hα-helixtrans-59.4-37176.4-71.3170.8000112L147 Q178 A179 E185 G186 K187 A188L147-L182 HydrophobicContact CD2-CD1 4.12Å; Q178-L182 HydrophobicContact CG-CD1 4.37Å; Q178-L182 WeakPolarHBondContact O-CG 3.26Å; Q178-L182 PolarHBondContact O-N 3.24Å; A179-L182 PolarHBondContact O-N 3.42Å; L182-E185 PolarHBondContact O-N 3.42Å; L182-G186 PolarHBondContact O-N 2.76Å; L182-K187 HydrophobicContact CD2-CB 4.25Å; L182-K187 PolarHBondContact O-N 2.76Å; L182-A188 HydrophobicContact CB-CB 4.01Å; L182-A188 PolarHBondContact O-N 2.96Å; L182-A188 VanDerWaalsContact O-N 3.11Å
183I98.8Very high98.6Very high8 Ų854.4 Ų54.44%0.04129%0.29CS..Hα-helixtrans-67-46.7176.3-64.2171.2000110.4M1 L80 H100 I103 W136 L147 A179 V180 R181 E185 G186 A188M1-I183 HydrophobicContact CE-CB 4.37Å; M1-I183 HydrophobicContact CE-CG2 4.27Å; M1-I183 HydrophobicContact SD-CG2 4.18Å; L80-I183 HydrophobicContact CD1-CD1 3.79Å; L80-I183 HydrophobicContact CD2-CD1 3.86Å; H100-I183 HydrophobicContact CB-CG2 3.86Å; I103-I183 HydrophobicContact CD1-CD1 3.84Å; I103-I183 HydrophobicContact CG2-CD1 3.88Å; W136-I183 HydrophobicContact CH2-CD1 3.56Å; W136-I183 HydrophobicContact CH2-CG1 3.62Å; W136-I183 HydrophobicContact CZ2-CD1 4.4Å; W136-I183 HydrophobicContact CZ2-CG1 4.26Å; W136-I183 HydrophobicContact CZ3-CD1 3.77Å; W136-I183 HydrophobicContact CZ3-CG1 4.33Å; L147-I183 HydrophobicContact CD1-CD1 3.93Å; L147-I183 HydrophobicContact CD1-CG1 4.13Å; A179-I183 VanDerWaalsContact O-CG1 3.3Å; A179-I183 WeakPolarHBondContact O-CG1 3.34Å; A179-I183 PolarHBondContact O-N 3.43Å; V180-I183 WeakPolarHBondContact O-CB 3.42Å; V180-I183 PolarHBondContact O-N 3.37Å; R181-I183 PolarHBondContact O-N 3.31Å; I183-E185 PolarHBondContact O-N 3.13Å; I183-G186 PolarHBondContact O-N 3.03Å; I183-A188 HydrophobicContact CB-CB 4.34Å; I183-A188 HydrophobicContact CG1-CB 3.52Å
184A98.2Very high98.4Very high53 Ų5357.1 Ų57.144%0.43831%0.308SS..Hα-helixtrans-59.4-35.5178.300000112.5M1 V180 R181 G186M1-A184 HydrophobicContact CE-CB 3.74Å; M1-A184 HydrophobicContact CG-CB 4.2Å; M1-A184 HydrophobicContact SD-CB 3.78Å; V180-A184 PolarHBondContact O-N 3.44Å; R181-A184 WeakPolarHBondContact O-CB 3.43Å; R181-A184 PolarHBondContact O-N 3.16Å; A184-G186 VanDerWaalsContact C-N 3.31Å
185E98.1Very high98.1Very high97 Ų9759.2 Ų59.245%0.45332%0.32SS..THydrogen-bonded Turntrans-81.6-5.2177.8-68.4180-154.500113.9R181 L182 I183 K187R181-E185 WeakPolarHBondContact CG-OE1 3.25Å; R181-E185 WeakPolarHBondContact O-CG 3.46Å; R181-E185 PolarHBondContact O-N 3.5Å; L182-E185 PolarHBondContact O-N 3.42Å; I183-E185 PolarHBondContact O-N 3.13Å; E185-K187 VanDerWaalsContact C-N 3.28Å; E185-K187 HydrophobicContact CB-CD 4.16Å; E185-K187 HydrophobicContact CB-CG 4.17Å; E185-K187 PolarHBondContact O-N 3.41Å; E185-K187 IonicContact OE2-NZ 2.77Å; E185-K187 PolarHBondContact OE2-NZ 2.77Å
186G98.2Very high98Very high70 Ų7067.6 Ų67.672%0.72236%0.359SS*.THydrogen-bonded Turntrans69.323.5-175.500000114.1L182 I183 A184L182-G186 PolarHBondContact O-N 2.76Å; I183-G186 PolarHBondContact O-N 3.03Å; A184-G186 VanDerWaalsContact C-N 3.31Å
187K98.4Very high97.8Very high139 Ų13970 Ų7060%0.60438%0.383SS*.  trans-114.23.3-176.1-62.7177.6-167.9156.70113.8L182 E185 P189L182-K187 HydrophobicContact CD2-CB 4.25Å; L182-K187 PolarHBondContact O-N 2.76Å; E185-K187 VanDerWaalsContact C-N 3.28Å; E185-K187 HydrophobicContact CB-CD 4.16Å; E185-K187 HydrophobicContact CB-CG 4.17Å; E185-K187 PolarHBondContact O-N 3.41Å; E185-K187 IonicContact OE2-NZ 2.77Å; E185-K187 PolarHBondContact OE2-NZ 2.77Å; K187-P189 WeakPolarHBondContact O-CD 3.16Å
188A98.5Very high97.8Very high24 Ų2471 Ų7120%0.19839%0.393CS..  trans-66.9121.8-178.900000110.9W136 L147 L182 I183W136-A188 HydrophobicContact CH2-CB 4.21Å; W136-A188 HydrophobicContact CZ2-CB 3.73Å; L147-A188 HydrophobicContact CD1-CB 4.15Å; L147-A188 HydrophobicContact CG-CB 4.23Å; L182-A188 HydrophobicContact CB-CB 4.01Å; L182-A188 PolarHBondContact O-N 2.96Å; L182-A188 VanDerWaalsContact O-N 3.11Å; I183-A188 HydrophobicContact CB-CB 4.34Å; I183-A188 HydrophobicContact CG1-CB 3.52Å
189P98.3Very high97.8Very high48 Ų4869.3 Ų69.331%0.31239%0.387SS..  trans-74.1159.9179.233.6-36.8000111.1W136 L147 K187 L191W136-P189 PolarHBondContact NE1-O 3.5Å; L147-P189 WeakPolarHBondContact O-CG 3.38Å; K187-P189 WeakPolarHBondContact O-CD 3.16Å; P189-L191 HydrophobicContact CB-CG 4.29Å
190R98.4Very high97.7Very high130 Ų13076.2 Ų76.249%0.49142%0.415SS..  trans-130.298.7170.8-77.7176.7179.7-82.7-3.4107.3W136 D145W136-R190 HydrophobicContact CD2-CG 4.45Å; W136-R190 VanDerWaalsContact CD2-CZ 3.44Å; W136-R190 HydrophobicContact CG-CG 4.34Å; W136-R190 VanDerWaalsContact CG-NH1 3.33Å; W136-R190 HydrophobicContact CZ2-CG 4.23Å; W136-R190 VanDerWaalsContact CZ3-NH2 3.28Å; W136-R190 VanDerWaalsContact NE1-CG 3.26Å; D145-R190 HydrophobicContact CB-CB 4.32Å
191L98.4Very high97.7Very high101 Ų10177.3 Ų77.353%0.52942%0.42SS..BIsolated β-bridgetrans-111.1110.9-177-58.6175.7000108.6D145 L146 P189 Q193D145-L191 CarbonylContact C-O 3.39Å; D145-L191 WeakPolarHBondContact CA-O 3.33Å; L146-L191 HydrophobicContact CB-CB 4.31Å; L146-L191 PolarHBondContact N-O 3.45Å; L146-L191 PolarHBondContact O-N 2.79Å; P189-L191 HydrophobicContact CB-CG 4.29Å; L191-Q193 PolarHBondContact O-N 2.95Å
192P98.4Very high97.5Very high98 Ų9873.9 Ų73.964%0.63642%0.417SS*.PPolyproline II helixtrans-53135.9174.8-27.335.6000111D145D145-P192 WeakPolarHBondContact OD1-CA 3.44Å
193Q98.3Very high97.4Very high18 Ų1876.5 Ų76.58%0.08443%0.43CS..PPolyproline II helixtrans-64.4136.7174.1-69.9-17233.800109.6P111 D142 T143 G144 L146 L191P111-Q193 HydrophobicContact CB-CB 4.32Å; P111-Q193 VanDerWaalsContact CB-OE1 3.31Å; D142-Q193 PolarHBondContact O-NE2 3.03Å; D142-Q193 PolarHBondContact O-OE1 2.83Å; T143-Q193 VanDerWaalsContact C-NE2 3.25Å; T143-Q193 PolarHBondContact O-NE2 3.44Å; G144-Q193 PolarHBondContact O-NE2 3.39Å; L146-Q193 HydrophobicContact CD1-CG 4.36Å; L146-Q193 HydrophobicContact CD2-CG 3.89Å; L146-Q193 HydrophobicContact CG-CG 3.82Å; L191-Q193 PolarHBondContact O-N 2.95Å
194P95.8Very high97.3Very high68 Ų6878.3 Ų78.344%0.44244%0.438SS..PPolyproline II helixtrans-68.4150171.228.4-31.9000110.6P111 E196P111-P194 HydrophobicContact CG-CG 4.04Å; P111-P194 WeakPolarHBondContact CG-O 3.42Å; P194-E196 VanDerWaalsContact C-N 3.32Å
195E92.5Very high97.1Very high162 Ų16281.5 Ų81.576%0.75744%0.442SS*.SBendtrans-72.7-30.7169.7-68.9-60.8147.400111.5G197 A198E195-G197 PolarHBondContact O-N 3.15Å; E195-A198 WeakPolarHBondContact O-CB 3.21Å; E195-A198 PolarHBondContact O-N 3.38Å
196E97.1Very high96.9Very high176 Ų17685.9 Ų85.982%0.82246%0.46SS*.THydrogen-bonded Turntrans-66.4130.3177.6-171.2176.9178.600111P194 A198P194-E196 VanDerWaalsContact C-N 3.32Å; E196-A198 PolarHBondContact O-N 3.36Å
197G94.3Very high96.7Very high49 Ų4989.7 Ų89.751%0.50546%0.459SS..THydrogen-bonded Turntrans77.81.9-179.700000114.7E195 T199E195-G197 PolarHBondContact O-N 3.15Å; G197-T199 PolarHBondContact O-N 3.49Å
198A97.9Very high96.3Very high34 Ų3486.4 Ų86.428%0.28145%0.451SS..  trans-66.3127.6175.200000111.3P111 E195 E196P111-A198 HydrophobicContact CB-CB 3.75Å; P111-A198 HydrophobicContact CG-CB 4.13Å; P111-A198 WeakPolarHBondContact O-CA 3.33Å; E195-A198 WeakPolarHBondContact O-CB 3.21Å; E195-A198 PolarHBondContact O-N 3.38Å; E196-A198 PolarHBondContact O-N 3.36Å
199T98.4Very high95.7Very high36 Ų3688.5 Ų88.522%0.22147%0.468CS..  trans-136.9157.5174.876.80000110.9P111 R112 H113 R114 G197 E201P111-T199 PolarHBondContact O-N 2.82Å; R112-T199 HydrophobicContact CG-CG2 4.49Å; H113-T199 PolarHBondContact N-OG1 2.84Å; R114-T199 WeakPolarHBondContact CB-O 3.24Å; R114-T199 PolarHBondContact N-O 2.98Å; G197-T199 PolarHBondContact O-N 3.49Å; T199-E201 WeakPolarHBondContact CB-OE1 3.44Å; T199-E201 PolarHBondContact OG1-OE1 3.23Å
200Y97.8Very high93.8Very high145 Ų14598.9 Ų98.957%0.56951%0.508SS*.BIsolated β-bridgetrans-135136.6173.2164.3-96.8000108.9R114 L141R114-Y200 HydrophobicContact CB-CD2 4.39Å; R114-Y200 WeakPolarHBondContact O-CD2 3.31Å; L141-Y200 HydrophobicContact CD2-CD2 4.08Å; L141-Y200 HydrophobicContact CD2-CE2 3.62Å
201E97.6Very high93.6Very high24 Ų2497.3 Ų97.311%0.11251%0.509CS..  trans-135149.4173.8-61.283.9-156.300112.1H113 R114 W121 H125 T199H113-E201 WeakPolarHBondContact CA-OE2 3.41Å; H113-E201 IonicContact CE1-OE2 3.06Å; H113-E201 IonicContact CG-OE2 2.67Å; H113-E201 IonicContact ND1-OE1 2.79Å; H113-E201 IonicContact ND1-OE2 3.62Å; H113-E201 PolarHBondContact ND1-OE2 2.9Å; R114-E201 PolarHBondContact O-N 3.15Å; W121-E201 HydrophobicContact CB-CB 4.47Å; W121-E201 HydrophobicContact CB-CG 4.39Å; W121-E201 HydrophobicContact CD2-CB 3.58Å; W121-E201 HydrophobicContact CD2-CG 3.74Å; W121-E201 HydrophobicContact CE3-CB 4.37Å; W121-E201 HydrophobicContact CE3-CG 4.1Å; W121-E201 HydrophobicContact CG-CB 3.58Å; W121-E201 HydrophobicContact CG-CG 3.85Å; W121-E201 HydrophobicContact CZ2-CB 4.05Å; H125-E201 IonicContact CE1-OE1 3.63Å; T199-E201 WeakPolarHBondContact CB-OE1 3.44Å; T199-E201 PolarHBondContact OG1-OE1 3.23Å
202G95.5Very high93.3Very high33 Ų3397.1 Ų97.134%0.3451%0.508SS..PPolyproline II helixtrans-71.5167.4-178.900000113.7W121 Q204W121-G202 PolarHBondContact NE1-O 3.27Å; G202-Q204 PolarHBondContact O-N 2.97Å
203I96.4Very high93.1Very high94 Ų9497.1 Ų97.148%0.48250%0.501SS..PPolyproline II helixtrans-63.4130.4176.9-64.7170.1000110.4A116 S117 K205A116-I203 HydrophobicContact CB-CD1 4.25Å; A116-I203 HydrophobicContact CB-CG1 3.85Å; S117-I203 WeakPolarHBondContact OG-CA 3.45Å; I203-K205 HydrophobicContact CG2-CG 3.93Å
204Q96.8Very high92.7Very high45 Ų45101.7 Ų101.721%0.2153%0.525CS..PPolyproline II helixtrans-76.4122.5168.6-78.9-62.392.800110.8S117 N120 W121 I124 G202 T208S117-Q204 PolarHBondContact OG-N 3.41Å; N120-Q204 HydrophobicContact CB-CB 4.35Å; N120-Q204 HydrophobicContact CB-CG 3.93Å; W121-Q204 HydrophobicContact CZ2-CG 4.13Å; I124-Q204 HydrophobicContact CD1-CG 4.15Å; G202-Q204 PolarHBondContact O-N 2.97Å; Q204-T208 PolarHBondContact NE2-O 2.95Å; Q204-T208 PolarHBondContact OE1-OG1 2.93Å
205K95.2Very high92.6Very high120 Ų120103.8 Ų103.852%0.52253%0.531SS..  trans-125.6171.8178-56.6-179.7-176.71760109.9I203 E207 T208 A209I203-K205 HydrophobicContact CG2-CG 3.93Å; K205-E207 WeakPolarHBondContact CB-OE2 3.39Å; K205-E207 PolarHBondContact O-N 3.4Å; K205-T208 PolarHBondContact N-OG1 2.98Å; K205-T208 CarbonylContact O-C 3.48Å; K205-T208 PolarHBondContact O-N 2.93Å; K205-T208 PolarHBondContact O-OG1 3.19Å; K205-A209 WeakPolarHBondContact O-CB 3.15Å; K205-A209 PolarHBondContact O-N 2.99Å
206K93.4Very high92.6Very high189 Ų18999.9 Ų99.982%0.82252%0.516SS*.G310 helixtrans-56.7-34.8176.8-169.5174.8-178179.20111.9T208K206-T208 VanDerWaalsContact C-N 3.31Å; K206-T208 PolarHBondContact O-N 3.31Å
207E93.5Very high92.2Very high151 Ų15194.5 Ų94.571%0.70649%0.494SS*.G310 helixtrans-71.3-24.7178.5-56.478.3-168.100113.2K205K205-E207 WeakPolarHBondContact CB-OE2 3.39Å; K205-E207 PolarHBondContact O-N 3.4Å
208T90.1Very high92.1Very high69 Ų6998 Ų9842%0.42349%0.493SS..G310 helixtrans-107.24.3179.968.30000113.1Q204 K205 K206 K210Q204-T208 PolarHBondContact NE2-O 2.95Å; Q204-T208 PolarHBondContact OE1-OG1 2.93Å; K205-T208 PolarHBondContact N-OG1 2.98Å; K205-T208 CarbonylContact O-C 3.48Å; K205-T208 PolarHBondContact O-N 2.93Å; K205-T208 PolarHBondContact O-OG1 3.19Å; K206-T208 VanDerWaalsContact C-N 3.31Å; K206-T208 PolarHBondContact O-N 3.31Å; T208-K210 PolarHBondContact O-N 3.48Å
209A84.9Confident91.6Very high68 Ų68103.3 Ų103.356%0.56251%0.51SS*.  trans-93.382.3173.200000108.8K205K205-A209 WeakPolarHBondContact O-CB 3.15Å; K205-A209 PolarHBondContact O-N 2.99Å
210K59.6Low91Very high266 Ų266109.5 Ų109.5100%1.15754%0.537SS*.  trans-98.90170.8-74.1-174.8177.2-1800110.4T208T208-K210 PolarHBondContact O-N 3.48Å

Retrieved 210 of 210 residues in 163.9 ms (Link to these results)

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