G4VRK1_SCHMA Loading...

hydroxyacylglutathione hydrolase

AlphaFold DB , UniProt , Accession G4VRK1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 261 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
1M94.7Very high97.2Very high33 Ų3349.5 Ų49.516%0.16329%0.288CS..  01320-173.1172.765.800109.5V3 V17 I18 L106 V125 E127 A135M1-V3 HydrophobicContact CG-CG2 4.36Å; M1-V17 HydrophobicContact CG-CG1 4.31Å; M1-V17 HydrophobicContact SD-CG1 4.36Å; M1-I18 WeakPolarHBondContact CA-O 3.38Å; M1-L106 HydrophobicContact CB-CD1 4.43Å; M1-L106 HydrophobicContact CB-CD2 3.67Å; M1-L106 HydrophobicContact CG-CD1 4.16Å; M1-L106 HydrophobicContact CG-CD2 4.17Å; M1-V125 HydrophobicContact SD-CB 3.84Å; M1-V125 HydrophobicContact SD-CG1 3.56Å; M1-V125 VanDerWaalsContact SD-CG1 3.56Å; M1-E127 HydrophobicContact CB-CB 4.48Å; M1-E127 PolarHBondContact N-OE1 3.2Å; M1-E127 PolarHBondContact N-OE2 2.84Å; M1-A135 HydrophobicContact CE-CB 3.63Å; M1-A135 HydrophobicContact SD-CB 4.27Å
2E96.3Very high97.3Very high68 Ų6845.8 Ų45.832%0.31827%0.266SS..EExtended strand (participates in β ladder)trans-127146.2163.5-179.9-179.3147.500108.8I18 R20 R43E2-I18 HydrophobicContact CB-CB 4.33Å; E2-I18 PolarHBondContact N-O 3.05Å; E2-I18 PolarHBondContact O-N 2.78Å; E2-R20 HydrophobicContact CB-CG 4.3Å; E2-R20 IonicContact OE1-CZ 3.75Å; E2-R20 IonicContact OE1-NH2 3.88Å; E2-R20 PolarHBondContact OE1-NH2 3.29Å; E2-R20 IonicContact OE2-CZ 3.58Å; E2-R20 IonicContact OE2-NE 3.47Å; E2-R20 PolarHBondContact OE2-NE 3.09Å; E2-R20 IonicContact OE2-NH2 2.69Å; E2-R20 PolarHBondContact OE2-NH2 3.36Å; E2-R43 IonicContact OE1-CZ 3.09Å; E2-R43 IonicContact OE1-NH1 3.97Å; E2-R43 PolarHBondContact OE1-NH1 3.4Å; E2-R43 IonicContact OE1-NH2 2.66Å
3V98Very high97.4Very high27 Ų2743.2 Ų43.216%0.16425%0.249CC..EExtended strand (participates in β ladder)trans-124.3126.7176.8-176.80000108.8M1 Y15 V16 F137 Y176M1-V3 HydrophobicContact CG-CG2 4.36Å; V3-Y15 HydrophobicContact CG1-CD1 4.14Å; V3-V16 WeakPolarHBondContact CA-O 3.44Å; V3-F137 HydrophobicContact CG1-CE1 3.89Å; V3-F137 HydrophobicContact CG1-CZ 3.9Å; V3-F137 HydrophobicContact CG2-CZ 3.9Å; V3-Y176 HydrophobicContact CB-CE1 4.27Å; V3-Y176 HydrophobicContact CB-CE2 4.44Å; V3-Y176 HydrophobicContact CG1-CD1 4.22Å; V3-Y176 HydrophobicContact CG1-CE1 3.73Å; V3-Y176 HydrophobicContact CG1-CE2 4.31Å; V3-Y176 HydrophobicContact CG2-CE2 4.21Å
4I98.1Very high97.5Very high24 Ų2440.1 Ų40.112%0.12323%0.231CC..EExtended strand (participates in β ladder)trans-98.6124.1168.3-46.5173.8000108.1I6 Y15 V16 I18 R43I4-I6 HydrophobicContact CG2-CD1 4.48Å; I4-I6 HydrophobicContact CG2-CG1 3.94Å; I4-Y15 VanDerWaalsContact O-CA 3.3Å; I4-Y15 WeakPolarHBondContact O-CA 3.5Å; I4-V16 HydrophobicContact CB-CB 4.14Å; I4-V16 HydrophobicContact CD1-CB 4.04Å; I4-V16 HydrophobicContact CD1-CG1 4.39Å; I4-V16 HydrophobicContact CG1-CB 4.26Å; I4-V16 PolarHBondContact N-O 2.69Å; I4-V16 PolarHBondContact O-N 2.86Å; I4-I18 HydrophobicContact CD1-CD1 3.81Å; I4-I18 HydrophobicContact CG1-CD1 3.84Å; I4-R43 VanDerWaalsContact CD1-CD 3.43Å; I4-R43 VanDerWaalsContact CD1-NE 3.32Å
5T98.4Very high97.6Very high39 Ų3937.7 Ų37.724%0.23922%0.217CC..EExtended strand (participates in β ladder)trans-86.6125167.4-56.50000109.6Y13 Y15 A215 V217T5-Y13 HydrophobicContact CG2-CD1 3.31Å; T5-Y13 HydrophobicContact CG2-CE1 3.65Å; T5-Y13 HydrophobicContact CG2-CG 3.99Å; T5-Y15 HydrophobicContact CG2-CD1 4.3Å; T5-Y15 HydrophobicContact CG2-CE1 3.77Å; T5-A215 HydrophobicContact CG2-CB 4.45Å; T5-V217 HydrophobicContact CG2-CG2 3.76Å
6I98.2Very high97.7Very high17 Ų1735.3 Ų35.39%0.08720%0.203CC..EExtended strand (participates in β ladder)trans-119.3115.1177.9-58.6177.5000108.3I4 M14 V16 K35 I36 A39I4-I6 HydrophobicContact CG2-CD1 4.48Å; I4-I6 HydrophobicContact CG2-CG1 3.94Å; I6-M14 HydrophobicContact CB-CB 4.45Å; I6-M14 HydrophobicContact CB-CE 4.12Å; I6-M14 HydrophobicContact CG2-CE 3.52Å; I6-M14 PolarHBondContact N-O 3.43Å; I6-M14 PolarHBondContact O-N 3.15Å; I6-V16 HydrophobicContact CD1-CG2 3.7Å; I6-K35 HydrophobicContact CG2-CB 4.01Å; I6-K35 HydrophobicContact CG2-CD 4.18Å; I6-I36 HydrophobicContact CD1-CD1 3.82Å; I6-A39 HydrophobicContact CD1-CB 3.61Å
7P97.7Very high97.7Very high85 Ų8533.3 Ų33.355%0.55219%0.192SC*.EExtended strand (participates in β ladder)trans-69.1136.6175.728.6-33.4000110.7K35P7-K35 PolarHBondContact O-NZ 2.93Å
8A98Very high97.8Very high2 Ų231.4 Ų31.42%0.01718%0.181CC..EExtended strand (participates in β ladder)trans-131.4156.8178.400000112.1S10 N12 M14 V31 E32A8-S10 PolarHBondContact O-N 2.89Å; A8-N12 HydrophobicContact CB-CB 4.23Å; A8-N12 PolarHBondContact N-O 3.1Å; A8-N12 PolarHBondContact O-N 2.86Å; A8-M14 HydrophobicContact CB-CE 3.78Å; A8-M14 HydrophobicContact CB-CG 3.72Å; A8-M14 HydrophobicContact CB-SD 3.81Å; A8-V31 HydrophobicContact CB-CG1 3.57Å; A8-E32 WeakPolarHBondContact CA-OE2 3.32Å; A8-E32 HydrophobicContact CB-CG 4.36Å; A8-E32 WeakPolarHBondContact CB-OE2 3.28Å
9L97.2Very high97.7Very high92 Ų9229.8 Ų29.848%0.48217%0.171SC..THydrogen-bonded Turntrans50-129.6-179.3-52.9-176.2000111.1V31 E32 D58L9-V31 HydrophobicContact CD1-CG1 4.22Å; L9-V31 HydrophobicContact CD1-CG2 4.01Å; L9-V31 HydrophobicContact CD2-CG2 4.44Å; L9-V31 HydrophobicContact CG-CG1 4.03Å; L9-V31 HydrophobicContact CG-CG2 4.38Å; L9-E32 HydrophobicContact CD2-CG 4.28Å; L9-E32 PolarHBondContact N-OE2 3.31Å; L9-D58 HydrophobicContact CD1-CB 3.79Å
10S95.8Very high97.6Very high109 Ų10932.9 Ų32.976%0.76218%0.18SC*.THydrogen-bonded Turntrans-90.9-40.5176.548.70000113.6A8A8-S10 PolarHBondContact O-N 2.89Å
11D97.4Very high97.5Very high48 Ų4834.5 Ų34.526%0.25720%0.198SC..THydrogen-bonded Turntrans-148.14.6-17151.940.5000114H179 E180 Y181D11-H179 CarbonylContact O-C 3.43Å; D11-H179 VanDerWaalsContact O-CA 3.25Å; D11-H179 WeakPolarHBondContact O-CA 3.4Å; D11-H179 IonicContact OD1-CE1 3.23Å; D11-H179 IonicContact OD1-CG 2.67Å; D11-H179 IonicContact OD1-ND1 2.82Å; D11-H179 PolarHBondContact OD1-ND1 3.03Å; D11-E180 PolarHBondContact O-N 2.76Å; D11-Y181 HydrophobicContact CB-CE1 4.25Å; D11-Y181 WeakPolarHBondContact OD2-CE1 3.48Å
12N98.5Very high97.6Very high5 Ų534.8 Ų34.83%0.02720%0.203CC..EExtended strand (participates in β ladder)trans-76.6153.6179.5-64.175.7000111.7A8 D58 G178 H179A8-N12 HydrophobicContact CB-CB 4.23Å; A8-N12 PolarHBondContact N-O 3.1Å; A8-N12 PolarHBondContact O-N 2.86Å; N12-D58 PolarHBondContact ND2-O 2.73Å; N12-D58 PolarHBondContact ND2-OD2 3.32Å; N12-G178 CarbonylContact C-O 3.58Å; N12-G178 VanDerWaalsContact CA-O 3.31Å; N12-G178 WeakPolarHBondContact CA-O 3.47Å; N12-H179 VanDerWaalsContact CG-CE1 3.42Å; N12-H179 PolarHBondContact ND2-CE1 3.47Å; N12-H179 PolarHBondContact ND2-NE2 3.08Å
13Y98.7Very high97.6Very high12 Ų1235.1 Ų35.15%0.04721%0.207CC..EExtended strand (participates in β ladder)trans-115.6130167.7-70.2-54.8000111.4T5 Y15 G178 E180 A215 V217T5-Y13 HydrophobicContact CG2-CD1 3.31Å; T5-Y13 HydrophobicContact CG2-CE1 3.65Å; T5-Y13 HydrophobicContact CG2-CG 3.99Å; Y13-Y15 VanDerWaalsContact CB-CZ 3.41Å; Y13-Y15 VanDerWaalsContact CB-OH 3.27Å; Y13-Y15 WeakPolarHBondContact CB-OH 3.01Å; Y13-Y15 HydrophobicContact CG-CE1 4.45Å; Y13-G178 PolarHBondContact N-O 3.17Å; Y13-E180 HydrophobicContact CE2-CB 3.69Å; Y13-E180 HydrophobicContact CE2-CG 4.38Å; Y13-E180 WeakPolarHBondContact OH-CG 3.46Å; Y13-E180 PolarHBondContact OH-OE2 3.06Å; Y13-A215 HydrophobicContact CE1-CB 4.04Å; Y13-A215 WeakPolarHBondContact OH-CA 3.45Å; Y13-A215 VanDerWaalsContact OH-CB 3.31Å; Y13-A215 WeakPolarHBondContact OH-CB 3.49Å; Y13-V217 HydrophobicContact CD1-CG2 4.44Å; Y13-V217 HydrophobicContact CD2-CG1 4.14Å; Y13-V217 HydrophobicContact CD2-CG2 3.87Å; Y13-V217 HydrophobicContact CE1-CG2 4.29Å; Y13-V217 HydrophobicContact CE2-CB 4.5Å; Y13-V217 HydrophobicContact CE2-CG1 4.02Å; Y13-V217 HydrophobicContact CE2-CG2 3.69Å; Y13-V217 HydrophobicContact CG-CG2 4.24Å
14M98.8Very high97.6Very high0 Ų035 Ų350%021%0.206CC..EExtended strand (participates in β ladder)trans-105.4152.7163-45.4179.2-66.800108.4I6 A8 D29 V31 E32 K35 I36I6-M14 HydrophobicContact CB-CB 4.45Å; I6-M14 HydrophobicContact CB-CE 4.12Å; I6-M14 HydrophobicContact CG2-CE 3.52Å; I6-M14 PolarHBondContact N-O 3.43Å; I6-M14 PolarHBondContact O-N 3.15Å; A8-M14 HydrophobicContact CB-CE 3.78Å; A8-M14 HydrophobicContact CB-CG 3.72Å; A8-M14 HydrophobicContact CB-SD 3.81Å; M14-D29 VanDerWaalsContact CG-O 3.27Å; M14-D29 WeakPolarHBondContact CG-O 3.04Å; M14-V31 HydrophobicContact CG-CG1 4.16Å; M14-V31 HydrophobicContact SD-CG1 3.9Å; M14-V31 PolarHBondContact SD-N 3.49Å; M14-E32 HydrophobicContact CE-CB 4.05Å; M14-E32 HydrophobicContact SD-CB 4.14Å; M14-E32 PolarHBondContact SD-N 3.15Å; M14-K35 HydrophobicContact CE-CB 3.98Å; M14-K35 HydrophobicContact CE-CD 4.23Å; M14-I36 HydrophobicContact CB-CD1 3.96Å; M14-I36 HydrophobicContact CE-CD1 3.73Å; M14-I36 HydrophobicContact CE-CG1 4.16Å; M14-I36 HydrophobicContact SD-CD1 3.99Å; M14-I36 HydrophobicContact SD-CG1 4.16Å
15Y98.9Very high97.6Very high4 Ų433.9 Ų33.92%0.01620%0.2CC..EExtended strand (participates in β ladder)trans-130135.3-178.3-53.6-75.9000112.5V3 I4 T5 Y13 V27 V28 F137 Y176 C177 V217V3-Y15 HydrophobicContact CG1-CD1 4.14Å; I4-Y15 VanDerWaalsContact O-CA 3.3Å; I4-Y15 WeakPolarHBondContact O-CA 3.5Å; T5-Y15 HydrophobicContact CG2-CD1 4.3Å; T5-Y15 HydrophobicContact CG2-CE1 3.77Å; Y13-Y15 VanDerWaalsContact CB-CZ 3.41Å; Y13-Y15 VanDerWaalsContact CB-OH 3.27Å; Y13-Y15 WeakPolarHBondContact CB-OH 3.01Å; Y13-Y15 HydrophobicContact CG-CE1 4.45Å; Y15-V27 CarbonylContact O-C 3.57Å; Y15-V27 VanDerWaalsContact O-CA 3.23Å; Y15-V27 WeakPolarHBondContact O-CA 3.41Å; Y15-V27 WeakPolarHBondContact O-CG2 3.22Å; Y15-V28 HydrophobicContact CD2-CB 4.11Å; Y15-V28 HydrophobicContact CD2-CG1 4.28Å; Y15-V28 PolarHBondContact N-O 3.34Å; Y15-V28 PolarHBondContact O-N 2.98Å; Y15-F137 HydrophobicContact CD1-CE1 4.17Å; Y15-F137 AromaticContact CD2-CD1 3.5Å; Y15-F137 HydrophobicContact CD2-CD1 3.5Å; Y15-F137 VanDerWaalsContact CD2-CD1 3.5Å; Y15-F137 AromaticContact CD2-CE1 3.84Å; Y15-F137 HydrophobicContact CD2-CE1 3.84Å; Y15-F137 HydrophobicContact CE2-CD1 4.08Å; Y15-F137 AromaticContact CG-CD1 3.77Å; Y15-F137 HydrophobicContact CG-CD1 3.77Å; Y15-F137 AromaticContact CG-CE1 3.57Å; Y15-F137 HydrophobicContact CG-CE1 3.57Å; Y15-Y176 AromaticContact CD1-CD1 3.82Å; Y15-Y176 HydrophobicContact CD1-CD1 3.82Å; Y15-Y176 HydrophobicContact CD1-CE1 4.49Å; Y15-Y176 HydrophobicContact CD1-CG 4.42Å; Y15-Y176 AromaticContact CE1-CD1 3.44Å; Y15-Y176 HydrophobicContact CE1-CD1 3.44Å; Y15-Y176 VanDerWaalsContact CE1-CD1 3.44Å; Y15-Y176 HydrophobicContact CE1-CE1 4.33Å; Y15-Y176 HydrophobicContact CE1-CG 4.13Å; Y15-Y176 AromaticContact CZ-CD1 3.96Å; Y15-C177 PolarHBondContact OH-N 3.49Å; Y15-C177 PolarHBondContact OH-O 2.91Å; Y15-V217 HydrophobicContact CE1-CG2 4.27Å
16V98.7Very high97.6Very high0 Ų032 Ų320%019%0.188CC..EExtended strand (participates in β ladder)trans-102.7113.6167.2-174.10000108.2V3 I4 I6 I18 C25 I36 L45V3-V16 WeakPolarHBondContact CA-O 3.44Å; I4-V16 HydrophobicContact CB-CB 4.14Å; I4-V16 HydrophobicContact CD1-CB 4.04Å; I4-V16 HydrophobicContact CD1-CG1 4.39Å; I4-V16 HydrophobicContact CG1-CB 4.26Å; I4-V16 PolarHBondContact N-O 2.69Å; I4-V16 PolarHBondContact O-N 2.86Å; I6-V16 HydrophobicContact CD1-CG2 3.7Å; V16-I18 HydrophobicContact CG1-CD1 4.34Å; V16-I18 HydrophobicContact CG1-CG1 3.87Å; V16-C25 HydrophobicContact CG1-CB 3.83Å; V16-I36 HydrophobicContact CG2-CD1 4.29Å; V16-L45 HydrophobicContact CG1-CD1 4.25Å
17V98.6Very high97.6Very high1 Ų131.2 Ų31.21%0.00618%0.184CC..EExtended strand (participates in β ladder)trans-99.5115.1-179.1-171.60000108.8M1 C25 A26 V28 L106 V125 F137M1-V17 HydrophobicContact CG-CG1 4.31Å; M1-V17 HydrophobicContact SD-CG1 4.36Å; V17-C25 CarbonylContact O-C 3.32Å; V17-C25 WeakPolarHBondContact O-CA 3.33Å; V17-C25 VanDerWaalsContact O-CB 3.26Å; V17-C25 WeakPolarHBondContact O-CB 2.96Å; V17-A26 PolarHBondContact N-O 3.25Å; V17-A26 PolarHBondContact O-N 3Å; V17-V28 HydrophobicContact CG2-CG2 4.04Å; V17-L106 HydrophobicContact CG1-CD1 4.06Å; V17-V125 HydrophobicContact CG1-CG1 4.13Å; V17-V125 HydrophobicContact CG1-CG2 4.46Å; V17-F137 HydrophobicContact CG1-CE2 4.48Å; V17-F137 HydrophobicContact CG2-CD2 4.46Å; V17-F137 HydrophobicContact CG2-CE1 3.92Å; V17-F137 HydrophobicContact CG2-CE2 3.61Å; V17-F137 HydrophobicContact CG2-CZ 3.29Å
18I98.2Very high97.7Very high0 Ų027.2 Ų27.20%016%0.158CC..EExtended strand (participates in β ladder)trans-113.2123.7-166.2-53.2166.4000110.4M1 E2 I4 V16 R20 C25 L45M1-I18 WeakPolarHBondContact CA-O 3.38Å; E2-I18 HydrophobicContact CB-CB 4.33Å; E2-I18 PolarHBondContact N-O 3.05Å; E2-I18 PolarHBondContact O-N 2.78Å; I4-I18 HydrophobicContact CD1-CD1 3.81Å; I4-I18 HydrophobicContact CG1-CD1 3.84Å; V16-I18 HydrophobicContact CG1-CD1 4.34Å; V16-I18 HydrophobicContact CG1-CG1 3.87Å; I18-R20 HydrophobicContact CG2-CG 4.19Å; I18-R20 PolarHBondContact O-N 2.77Å; I18-C25 HydrophobicContact CG1-CB 4.06Å; I18-L45 HydrophobicContact CD1-CD1 3.59Å; I18-L45 HydrophobicContact CD1-CD2 4.42Å; I18-L45 HydrophobicContact CG1-CD1 3.85Å; I18-L45 HydrophobicContact CG1-CD2 4.47Å; I18-L45 HydrophobicContact CG2-CD2 3.61Å
19D97.4Very high97.7Very high0 Ų027.3 Ų27.30%016%0.158CC..EExtended strand (participates in β ladder)trans-82.2104.1158.8-178.317.1000109.4A21 S22 N23 I24 G103 S104 N105 L106D19-A21 VanDerWaalsContact C-N 3.27Å; D19-A21 PolarHBondContact O-N 3.08Å; D19-A21 PolarHBondContact OD1-N 3.25Å; D19-A21 VanDerWaalsContact OD1-N 3.16Å; D19-S22 VanDerWaalsContact CG-OG 3.27Å; D19-S22 PolarHBondContact O-N 3.31Å; D19-S22 WeakPolarHBondContact OD2-CB 3.43Å; D19-S22 PolarHBondContact OD2-OG 2.83Å; D19-N23 VanDerWaalsContact O-CA 3.32Å; D19-N23 WeakPolarHBondContact O-CA 3.47Å; D19-N23 PolarHBondContact O-N 3.35Å; D19-I24 PolarHBondContact N-O 2.98Å; D19-I24 PolarHBondContact O-N 3.49Å; D19-G103 WeakPolarHBondContact OD2-CA 3.12Å; D19-S104 PolarHBondContact OD2-N 3.26Å; D19-S104 PolarHBondContact OD2-OG 2.82Å; D19-N105 PolarHBondContact OD2-N 3.23Å; D19-L106 HydrophobicContact CB-CD1 3.89Å; D19-L106 HydrophobicContact CB-CG 3.82Å
20R94.8Very high97.8Very high91 Ų9122.9 Ų22.934%0.34314%0.135SC..THydrogen-bonded Turntrans-70.7-21.4-178.6-71.6-62.4-173-1745.9113.6E2 I18 S22E2-R20 HydrophobicContact CB-CG 4.3Å; E2-R20 IonicContact OE1-CZ 3.75Å; E2-R20 IonicContact OE1-NH2 3.88Å; E2-R20 PolarHBondContact OE1-NH2 3.29Å; E2-R20 IonicContact OE2-CZ 3.58Å; E2-R20 IonicContact OE2-NE 3.47Å; E2-R20 PolarHBondContact OE2-NE 3.09Å; E2-R20 IonicContact OE2-NH2 2.69Å; E2-R20 PolarHBondContact OE2-NH2 3.36Å; I18-R20 HydrophobicContact CG2-CG 4.19Å; I18-R20 PolarHBondContact O-N 2.77Å; R20-S22 VanDerWaalsContact C-N 3.34Å
21A94.8Very high97.9Very high67 Ų6718.7 Ų18.755%0.55411%0.105SC*.THydrogen-bonded Turntrans-70.9-33.1178.800000112.2D19 N105D19-A21 VanDerWaalsContact C-N 3.27Å; D19-A21 PolarHBondContact O-N 3.08Å; D19-A21 PolarHBondContact OD1-N 3.25Å; D19-A21 VanDerWaalsContact OD1-N 3.16Å; A21-N105 WeakPolarHBondContact CB-ND2 3.41Å
22S96.6Very high97.9Very high40 Ų4019.3 Ų19.328%0.2811%0.106SC..THydrogen-bonded Turntrans-110.8-7.3-178.461.30000114.2D19 R20 I24 G103D19-S22 VanDerWaalsContact CG-OG 3.27Å; D19-S22 PolarHBondContact O-N 3.31Å; D19-S22 WeakPolarHBondContact OD2-CB 3.43Å; D19-S22 PolarHBondContact OD2-OG 2.83Å; R20-S22 VanDerWaalsContact C-N 3.34Å; S22-I24 PolarHBondContact O-N 3.48Å; S22-I24 WeakPolarHBondContact OG-CB 3.43Å; S22-I24 PolarHBondContact OG-N 2.95Å; S22-G103 VanDerWaalsContact OG-CA 3.28Å; S22-G103 WeakPolarHBondContact OG-CA 3.35Å
23N96.8Very high97.9Very high75 Ų7519.3 Ų19.340%0.40111%0.107SC..THydrogen-bonded Turntrans54.822.4-168.9-72.3-41.1000114.2D19 L45 R46D19-N23 VanDerWaalsContact O-CA 3.32Å; D19-N23 WeakPolarHBondContact O-CA 3.47Å; D19-N23 PolarHBondContact O-N 3.35Å; N23-L45 HydrophobicContact CB-CD2 4.46Å; N23-R46 PolarHBondContact O-N 3.41Å
24I97.8Very high97.9Very high25 Ų2523.7 Ų23.713%0.12813%0.131CC..EExtended strand (participates in β ladder)trans-88.3144172-70.5164.6000109.1D19 S22 R46 E48 I102D19-I24 PolarHBondContact N-O 2.98Å; D19-I24 PolarHBondContact O-N 3.49Å; S22-I24 PolarHBondContact O-N 3.48Å; S22-I24 WeakPolarHBondContact OG-CB 3.43Å; S22-I24 PolarHBondContact OG-N 2.95Å; I24-R46 CarbonylContact C-O 3.57Å; I24-R46 WeakPolarHBondContact CA-O 3.2Å; I24-R46 HydrophobicContact CG1-CB 4.46Å; I24-E48 VanDerWaalsContact CD1-OE1 3.28Å; I24-E48 WeakPolarHBondContact CD1-OE1 3.18Å; I24-E48 HydrophobicContact CG1-CG 4.42Å; I24-E48 HydrophobicContact CG2-CB 4.02Å; I24-E48 HydrophobicContact CG2-CG 3.75Å; I24-E48 VanDerWaalsContact CG2-OE2 3.32Å; I24-E48 WeakPolarHBondContact CG2-OE2 3.3Å; I24-I102 HydrophobicContact CG2-CG2 4.06Å
25C98.4Very high97.9Very high0 Ų027.8 Ų27.80%015%0.149CC..EExtended strand (participates in β ladder)trans-134.3156175.167.70000113.1V16 V17 I18 R46 E48V16-C25 HydrophobicContact CG1-CB 3.83Å; V17-C25 CarbonylContact O-C 3.32Å; V17-C25 WeakPolarHBondContact O-CA 3.33Å; V17-C25 VanDerWaalsContact O-CB 3.26Å; V17-C25 WeakPolarHBondContact O-CB 2.96Å; I18-C25 HydrophobicContact CG1-CB 4.06Å; C25-R46 PolarHBondContact N-O 3.34Å; C25-R46 PolarHBondContact SG-O 2.78Å; C25-E48 PolarHBondContact O-N 3Å
26A98.7Very high97.9Very high0 Ų027.6 Ų27.60%015%0.148CC..EExtended strand (participates in β ladder)trans-109.4153.9162.700000109.1V17 S49 L51 I102V17-A26 PolarHBondContact N-O 3.25Å; V17-A26 PolarHBondContact O-N 3Å; A26-S49 CarbonylContact C-O 3.58Å; A26-S49 VanDerWaalsContact CA-O 3.26Å; A26-S49 WeakPolarHBondContact CA-O 3.41Å; A26-S49 WeakPolarHBondContact CB-OG 3.45Å; A26-L51 HydrophobicContact CB-CD1 4.07Å; A26-L51 HydrophobicContact CB-CG 4.19Å; A26-I102 HydrophobicContact CB-CD1 3.8Å; A26-I102 HydrophobicContact CB-CG1 3.98Å; A26-I102 HydrophobicContact CB-CG2 4.08Å
27V98.8Very high97.8Very high0 Ų028.2 Ų28.20%015%0.151CC..EExtended strand (participates in β ladder)trans-114.4139169.768.10000110.5Y15 P30 I36 L47 S49 I50 L51 L66Y15-V27 CarbonylContact O-C 3.57Å; Y15-V27 VanDerWaalsContact O-CA 3.23Å; Y15-V27 WeakPolarHBondContact O-CA 3.41Å; Y15-V27 WeakPolarHBondContact O-CG2 3.22Å; V27-P30 HydrophobicContact CB-CB 4.46Å; V27-P30 HydrophobicContact CG1-CB 3.82Å; V27-P30 HydrophobicContact CG1-CG 3.82Å; V27-P30 HydrophobicContact CG2-CB 3.76Å; V27-I36 HydrophobicContact CB-CG2 4.17Å; V27-I36 HydrophobicContact CG1-CG2 4.43Å; V27-I36 HydrophobicContact CG2-CD1 3.5Å; V27-I36 VanDerWaalsContact CG2-CD1 3.5Å; V27-I36 HydrophobicContact CG2-CG1 3.87Å; V27-I36 HydrophobicContact CG2-CG2 3.84Å; V27-L47 HydrophobicContact CB-CD1 4.07Å; V27-L47 HydrophobicContact CG1-CD1 3.98Å; V27-L47 HydrophobicContact CG1-CD2 4.49Å; V27-S49 PolarHBondContact N-O 3.39Å; V27-I50 HydrophobicContact CG1-CB 4.23Å; V27-I50 HydrophobicContact CG1-CG1 3.77Å; V27-I50 HydrophobicContact CG1-CG2 4.32Å; V27-I50 CarbonylContact O-C 3.5Å; V27-I50 WeakPolarHBondContact O-CA 3.47Å; V27-L51 PolarHBondContact O-N 2.84Å; V27-L66 HydrophobicContact CG1-CD2 3.88Å
28V98.9Very high97.8Very high1 Ų130.8 Ų30.81%0.00617%0.169CC..EExtended strand (participates in β ladder)trans-103.6128.5175-176.70000109.1Y15 V17 L51 T53 F137Y15-V28 HydrophobicContact CD2-CB 4.11Å; Y15-V28 HydrophobicContact CD2-CG1 4.28Å; Y15-V28 PolarHBondContact N-O 3.34Å; Y15-V28 PolarHBondContact O-N 2.98Å; V17-V28 HydrophobicContact CG2-CG2 4.04Å; V28-L51 VanDerWaalsContact CA-O 3.29Å; V28-L51 WeakPolarHBondContact CA-O 3.41Å; V28-L51 HydrophobicContact CG2-CB 4.19Å; V28-L51 HydrophobicContact CG2-CD1 4.25Å; V28-T53 HydrophobicContact CG1-CG2 4.06Å; V28-F137 HydrophobicContact CB-CD1 4.31Å; V28-F137 HydrophobicContact CG1-CB 4.03Å; V28-F137 HydrophobicContact CG1-CD1 4.36Å; V28-F137 HydrophobicContact CG1-CG 4.38Å; V28-F137 HydrophobicContact CG2-CB 4.24Å; V28-F137 HydrophobicContact CG2-CD1 3.83Å; V28-F137 HydrophobicContact CG2-CD2 4.24Å; V28-F137 HydrophobicContact CG2-CE1 4.29Å; V28-F137 HydrophobicContact CG2-CG 3.81Å
29D98.8Very high97.7Very high3 Ų331.4 Ų31.42%0.01618%0.175CC..SBendtrans47.459.3175.2-62.4-20.3000114.8M14 V31 L51 T52 T53 H59M14-D29 VanDerWaalsContact CG-O 3.27Å; M14-D29 WeakPolarHBondContact CG-O 3.04Å; D29-V31 VanDerWaalsContact C-N 3.33Å; D29-V31 PolarHBondContact O-N 3.21Å; D29-L51 PolarHBondContact N-O 2.97Å; D29-L51 VanDerWaalsContact N-O 3.15Å; D29-T52 VanDerWaalsContact OD1-CA 3.3Å; D29-T52 WeakPolarHBondContact OD1-CA 3.23Å; D29-T53 VanDerWaalsContact CG-OG1 3.32Å; D29-T53 PolarHBondContact OD1-N 3.28Å; D29-T53 PolarHBondContact OD1-OG1 3.4Å; D29-T53 WeakPolarHBondContact OD2-CB 3.36Å; D29-T53 WeakPolarHBondContact OD2-CG2 3.16Å; D29-T53 PolarHBondContact OD2-OG1 2.92Å; D29-H59 CarbonylContact C-O 3.57Å; D29-H59 WeakPolarHBondContact CA-O 3.31Å; D29-H59 HydrophobicContact CB-CB 3.92Å; D29-H59 IonicContact OD2-CE1 3.52Å; D29-H59 IonicContact OD2-CG 2.69Å; D29-H59 IonicContact OD2-ND1 2.66Å; D29-H59 PolarHBondContact OD2-ND1 2.8Å
30P98.2Very high97.7Very high0 Ų031.9 Ų31.90%018%0.177CC..  trans-78.767.8-170.135.5-39.3000113.9V27 E32 I36 I50 G62 N63 L66V27-P30 HydrophobicContact CB-CB 4.46Å; V27-P30 HydrophobicContact CG1-CB 3.82Å; V27-P30 HydrophobicContact CG1-CG 3.82Å; V27-P30 HydrophobicContact CG2-CB 3.76Å; P30-E32 VanDerWaalsContact C-N 3.32Å; P30-E32 PolarHBondContact O-N 3.38Å; P30-I36 HydrophobicContact CB-CG1 3.88Å; P30-I50 HydrophobicContact CG-CD1 4.14Å; P30-I50 HydrophobicContact CG-CG1 4.32Å; P30-I50 HydrophobicContact CG-CG2 3.63Å; P30-G62 VanDerWaalsContact O-CA 3.27Å; P30-G62 WeakPolarHBondContact O-CA 3.13Å; P30-N63 WeakPolarHBondContact CD-OD1 3.36Å; P30-N63 WeakPolarHBondContact CG-OD1 3.43Å; P30-L66 HydrophobicContact CB-CD2 3.67Å; P30-L66 HydrophobicContact CG-CD2 3.79Å
31V98.3Very high97.8Very high21 Ų2132 Ų3213%0.12719%0.189CC..SBendtrans-65.9-26.3-177.268.70000115.1A8 L9 M14 D29 P33 L57 D58A8-V31 HydrophobicContact CB-CG1 3.57Å; L9-V31 HydrophobicContact CD1-CG1 4.22Å; L9-V31 HydrophobicContact CD1-CG2 4.01Å; L9-V31 HydrophobicContact CD2-CG2 4.44Å; L9-V31 HydrophobicContact CG-CG1 4.03Å; L9-V31 HydrophobicContact CG-CG2 4.38Å; M14-V31 HydrophobicContact CG-CG1 4.16Å; M14-V31 HydrophobicContact SD-CG1 3.9Å; M14-V31 PolarHBondContact SD-N 3.49Å; D29-V31 VanDerWaalsContact C-N 3.33Å; D29-V31 PolarHBondContact O-N 3.21Å; V31-P33 WeakPolarHBondContact O-CD 3.22Å; V31-L57 WeakPolarHBondContact CG2-O 3.3Å; V31-D58 WeakPolarHBondContact CB-O 3.4Å
32E98.4Very high97.9Very high60 Ų6036.1 Ų36.128%0.2820%0.196SC..SBendtrans-117.684.1174.5-72-176.7117.600111.4A8 L9 M14 P30 D34 K35A8-E32 WeakPolarHBondContact CA-OE2 3.32Å; A8-E32 HydrophobicContact CB-CG 4.36Å; A8-E32 WeakPolarHBondContact CB-OE2 3.28Å; L9-E32 HydrophobicContact CD2-CG 4.28Å; L9-E32 PolarHBondContact N-OE2 3.31Å; M14-E32 HydrophobicContact CE-CB 4.05Å; M14-E32 HydrophobicContact SD-CB 4.14Å; M14-E32 PolarHBondContact SD-N 3.15Å; P30-E32 VanDerWaalsContact C-N 3.32Å; P30-E32 PolarHBondContact O-N 3.38Å; E32-D34 VanDerWaalsContact C-N 3.27Å; E32-D34 PolarHBondContact O-N 3.44Å; E32-D34 VanDerWaalsContact O-N 3.11Å; E32-K35 HydrophobicContact CB-CD 4.24Å; E32-K35 HydrophobicContact CB-CG 4.42Å; E32-K35 PolarHBondContact O-N 2.83Å; E32-K35 VanDerWaalsContact O-N 3.12Å; E32-K35 IonicContact OE1-NZ 3.66Å; E32-K35 WeakPolarHBondContact OE2-CD 3.35Å; E32-K35 WeakPolarHBondContact OE2-CE 3.39Å; E32-K35 IonicContact OE2-NZ 2.72Å; E32-K35 PolarHBondContact OE2-NZ 3.43Å
33P98Very high97.9Very high6 Ų639.3 Ų39.34%0.03920%0.202CC..Hα-helixtrans-54.6-34-172.5-33.540.4000115.7V31 K35 I36 L37 G62 D65 L66 K69V31-P33 WeakPolarHBondContact O-CD 3.22Å; P33-K35 VanDerWaalsContact C-N 3.33Å; P33-K35 PolarHBondContact O-N 3.05Å; P33-I36 WeakPolarHBondContact O-CB 3.28Å; P33-I36 PolarHBondContact O-N 3.05Å; P33-L37 WeakPolarHBondContact O-CG 3.48Å; P33-L37 PolarHBondContact O-N 2.82Å; P33-G62 VanDerWaalsContact CG-O 3.22Å; P33-G62 WeakPolarHBondContact CG-O 3.29Å; P33-D65 HydrophobicContact CG-CB 4.07Å; P33-D65 WeakPolarHBondContact CG-OD2 3.35Å; P33-L66 HydrophobicContact CB-CB 3.86Å; P33-L66 HydrophobicContact CB-CD1 4.1Å; P33-L66 HydrophobicContact CB-CG 4.5Å; P33-L66 HydrophobicContact CG-CB 3.92Å; P33-K69 HydrophobicContact CB-CD 4.2Å
34D98.2Very high97.9Very high103 Ų10338.5 Ų38.555%0.55121%0.212SC*.Hα-helixtrans-65.2-36.6-178.6-67.4-37.3000112.4E32 I36 S38 K69E32-D34 VanDerWaalsContact C-N 3.27Å; E32-D34 PolarHBondContact O-N 3.44Å; E32-D34 VanDerWaalsContact O-N 3.11Å; D34-I36 VanDerWaalsContact C-N 3.35Å; D34-S38 VanDerWaalsContact O-CB 3.3Å; D34-S38 WeakPolarHBondContact O-CB 3.32Å; D34-S38 PolarHBondContact O-N 3.18Å; D34-K69 WeakPolarHBondContact OD1-CE 3.48Å; D34-K69 IonicContact OD1-NZ 3.05Å; D34-K69 PolarHBondContact OD1-NZ 3.12Å; D34-K69 IonicContact OD2-NZ 2.69Å; D34-K69 PolarHBondContact OD2-NZ 3.28Å
35K98.3Very high97.8Very high86 Ų8638.1 Ų38.137%0.37421%0.21SC..Hα-helixtrans-66.5-39.3174.9-68.9-177.3177.7170.70111.2I6 P7 M14 E32 P33 A39I6-K35 HydrophobicContact CG2-CB 4.01Å; I6-K35 HydrophobicContact CG2-CD 4.18Å; P7-K35 PolarHBondContact O-NZ 2.93Å; M14-K35 HydrophobicContact CE-CB 3.98Å; M14-K35 HydrophobicContact CE-CD 4.23Å; E32-K35 HydrophobicContact CB-CD 4.24Å; E32-K35 HydrophobicContact CB-CG 4.42Å; E32-K35 PolarHBondContact O-N 2.83Å; E32-K35 VanDerWaalsContact O-N 3.12Å; E32-K35 IonicContact OE1-NZ 3.66Å; E32-K35 WeakPolarHBondContact OE2-CD 3.35Å; E32-K35 WeakPolarHBondContact OE2-CE 3.39Å; E32-K35 IonicContact OE2-NZ 2.72Å; E32-K35 PolarHBondContact OE2-NZ 3.43Å; P33-K35 VanDerWaalsContact C-N 3.33Å; P33-K35 PolarHBondContact O-N 3.05Å; K35-A39 PolarHBondContact O-N 3.45Å
36I98.3Very high97.7Very high0 Ų044.9 Ų44.90%024%0.235CC..Hα-helixtrans-63.8-52.4176.2-59.6-53.5000110.6I6 M14 V16 V27 P30 P33 D34 S38 A39 V40 L47 L66I6-I36 HydrophobicContact CD1-CD1 3.82Å; M14-I36 HydrophobicContact CB-CD1 3.96Å; M14-I36 HydrophobicContact CE-CD1 3.73Å; M14-I36 HydrophobicContact CE-CG1 4.16Å; M14-I36 HydrophobicContact SD-CD1 3.99Å; M14-I36 HydrophobicContact SD-CG1 4.16Å; V16-I36 HydrophobicContact CG2-CD1 4.29Å; V27-I36 HydrophobicContact CB-CG2 4.17Å; V27-I36 HydrophobicContact CG1-CG2 4.43Å; V27-I36 HydrophobicContact CG2-CD1 3.5Å; V27-I36 VanDerWaalsContact CG2-CD1 3.5Å; V27-I36 HydrophobicContact CG2-CG1 3.87Å; V27-I36 HydrophobicContact CG2-CG2 3.84Å; P30-I36 HydrophobicContact CB-CG1 3.88Å; P33-I36 WeakPolarHBondContact O-CB 3.28Å; P33-I36 PolarHBondContact O-N 3.05Å; D34-I36 VanDerWaalsContact C-N 3.35Å; I36-S38 VanDerWaalsContact C-N 3.26Å; I36-S38 PolarHBondContact O-N 2.86Å; I36-A39 PolarHBondContact O-N 2.87Å; I36-A39 VanDerWaalsContact O-N 3.12Å; I36-V40 HydrophobicContact CG2-CG2 4.21Å; I36-V40 WeakPolarHBondContact O-CB 3.19Å; I36-V40 VanDerWaalsContact O-CG2 3.3Å; I36-V40 WeakPolarHBondContact O-CG2 3.37Å; I36-V40 PolarHBondContact O-N 2.86Å; I36-L47 HydrophobicContact CG2-CD2 4.41Å; I36-L66 HydrophobicContact CG2-CD2 4.2Å
37L97.9Very high97.7Very high14 Ų1445.3 Ų45.37%0.07324%0.237CC..Hα-helixtrans-60.4-38.5-179.9-69.3172.6000111.7P33 T41 L66 K69P33-L37 WeakPolarHBondContact O-CG 3.48Å; P33-L37 PolarHBondContact O-N 2.82Å; L37-T41 VanDerWaalsContact O-CB 3.24Å; L37-T41 WeakPolarHBondContact O-CB 3.44Å; L37-T41 PolarHBondContact O-N 2.95Å; L37-T41 PolarHBondContact O-OG1 3.45Å; L37-L66 HydrophobicContact CD1-CD1 4.2Å; L37-L66 HydrophobicContact CD2-CD1 3.71Å; L37-L66 HydrophobicContact CG-CD1 3.75Å; L37-K69 HydrophobicContact CD1-CB 3.63Å; L37-K69 HydrophobicContact CD1-CD 3.8Å; L37-K69 HydrophobicContact CD1-CG 4.28Å
38S97.7Very high97.6Very high54 Ų5448.3 Ų48.338%0.37825%0.252SS..Hα-helixtrans-60.8-49.1173.6-175.50000111.6D34 I36 V40 T41 Q42D34-S38 VanDerWaalsContact O-CB 3.3Å; D34-S38 WeakPolarHBondContact O-CB 3.32Å; D34-S38 PolarHBondContact O-N 3.18Å; I36-S38 VanDerWaalsContact C-N 3.26Å; I36-S38 PolarHBondContact O-N 2.86Å; S38-V40 PolarHBondContact O-N 3.47Å; S38-T41 PolarHBondContact O-N 3.47Å; S38-Q42 WeakPolarHBondContact O-CB 3.47Å; S38-Q42 WeakPolarHBondContact O-CG 2.89Å; S38-Q42 PolarHBondContact O-N 3.38Å; S38-Q42 PolarHBondContact OG-NE2 2.63Å
39A97.6Very high97.6Very high14 Ų1448.4 Ų48.412%0.11625%0.252CS..Hα-helixtrans-64.2-39.6179.600000112.8I6 K35 I36 R43I6-A39 HydrophobicContact CD1-CB 3.61Å; K35-A39 PolarHBondContact O-N 3.45Å; I36-A39 PolarHBondContact O-N 2.87Å; I36-A39 VanDerWaalsContact O-N 3.12Å; A39-R43 WeakPolarHBondContact O-CB 3.12Å; A39-R43 WeakPolarHBondContact O-CD 3.24Å; A39-R43 WeakPolarHBondContact O-CG 3.4Å; A39-R43 PolarHBondContact O-N 3.18Å
40V97.3Very high97.6Very high9 Ų948.3 Ų48.36%0.05525%0.252CS..Hα-helixtrans-64.2-50.3176.2169.10000110.5I36 S38 R43 G44 L45 L47I36-V40 HydrophobicContact CG2-CG2 4.21Å; I36-V40 WeakPolarHBondContact O-CB 3.19Å; I36-V40 VanDerWaalsContact O-CG2 3.3Å; I36-V40 WeakPolarHBondContact O-CG2 3.37Å; I36-V40 PolarHBondContact O-N 2.86Å; S38-V40 PolarHBondContact O-N 3.47Å; V40-R43 PolarHBondContact O-N 2.87Å; V40-G44 PolarHBondContact O-N 2.89Å; V40-L45 HydrophobicContact CG1-CB 4.04Å; V40-L45 WeakPolarHBondContact CG1-O 3.37Å; V40-L45 PolarHBondContact O-N 3.17Å; V40-L47 HydrophobicContact CG1-CB 4.22Å; V40-L47 HydrophobicContact CG2-CB 4.36Å
41T96.2Very high97.6Very high95 Ų9548.3 Ų48.358%0.58325%0.252SS*.Hα-helixtrans-65.3-48-177.1-56.30000112L37 S38 R43 G44L37-T41 VanDerWaalsContact O-CB 3.24Å; L37-T41 WeakPolarHBondContact O-CB 3.44Å; L37-T41 PolarHBondContact O-N 2.95Å; L37-T41 PolarHBondContact O-OG1 3.45Å; S38-T41 PolarHBondContact O-N 3.47Å; T41-R43 PolarHBondContact O-N 3.16Å; T41-R43 VanDerWaalsContact O-N 3.11Å; T41-G44 PolarHBondContact O-N 2.89Å; T41-G44 VanDerWaalsContact O-N 3.08Å
42Q96.9Very high97.7Very high153 Ų15347.3 Ų47.372%0.71525%0.246SC*.Hα-helixtrans-60.7-25.1-178.5-73.9174.913.900113.1S38S38-Q42 WeakPolarHBondContact O-CB 3.47Å; S38-Q42 WeakPolarHBondContact O-CG 2.89Å; S38-Q42 PolarHBondContact O-N 3.38Å; S38-Q42 PolarHBondContact OG-NE2 2.63Å
43R97Very high97.7Very high106 Ų10644.5 Ų44.540%0.423%0.232SC..THydrogen-bonded Turntrans-102.43.7-178.5-69.9171.4163.4-128.6-0.7113.4E2 I4 A39 V40 T41 L45E2-R43 IonicContact OE1-CZ 3.09Å; E2-R43 IonicContact OE1-NH1 3.97Å; E2-R43 PolarHBondContact OE1-NH1 3.4Å; E2-R43 IonicContact OE1-NH2 2.66Å; I4-R43 VanDerWaalsContact CD1-CD 3.43Å; I4-R43 VanDerWaalsContact CD1-NE 3.32Å; A39-R43 WeakPolarHBondContact O-CB 3.12Å; A39-R43 WeakPolarHBondContact O-CD 3.24Å; A39-R43 WeakPolarHBondContact O-CG 3.4Å; A39-R43 PolarHBondContact O-N 3.18Å; V40-R43 PolarHBondContact O-N 2.87Å; T41-R43 PolarHBondContact O-N 3.16Å; T41-R43 VanDerWaalsContact O-N 3.11Å; R43-L45 HydrophobicContact CB-CD1 3.82Å; R43-L45 HydrophobicContact CB-CG 3.74Å; R43-L45 PolarHBondContact O-N 3.02Å
44G95.9Very high97.7Very high59 Ų5944.2 Ų44.261%0.60823%0.231SC*.THydrogen-bonded Turntrans60.234-178.300000113.2V40 T41V40-G44 PolarHBondContact O-N 2.89Å; T41-G44 PolarHBondContact O-N 2.89Å; T41-G44 VanDerWaalsContact O-N 3.08Å
45L97Very high97.7Very high16 Ų1640.7 Ų40.78%0.08421%0.211CC..PPolyproline II helixtrans-88.6152.8-178.2-61.2171.7000111V16 I18 N23 V40 R43V16-L45 HydrophobicContact CG1-CD1 4.25Å; I18-L45 HydrophobicContact CD1-CD1 3.59Å; I18-L45 HydrophobicContact CD1-CD2 4.42Å; I18-L45 HydrophobicContact CG1-CD1 3.85Å; I18-L45 HydrophobicContact CG1-CD2 4.47Å; I18-L45 HydrophobicContact CG2-CD2 3.61Å; N23-L45 HydrophobicContact CB-CD2 4.46Å; V40-L45 HydrophobicContact CG1-CB 4.04Å; V40-L45 WeakPolarHBondContact CG1-O 3.37Å; V40-L45 PolarHBondContact O-N 3.17Å; R43-L45 HydrophobicContact CB-CD1 3.82Å; R43-L45 HydrophobicContact CB-CG 3.74Å; R43-L45 PolarHBondContact O-N 3.02Å
46R96.3Very high97.8Very high143 Ų14338.7 Ų38.754%0.5420%0.203SC..EExtended strand (participates in β ladder)trans-102.1118167-174.1-179.5-179.5179.3-1.6109.5N23 I24 C25 E48N23-R46 PolarHBondContact O-N 3.41Å; I24-R46 CarbonylContact C-O 3.57Å; I24-R46 WeakPolarHBondContact CA-O 3.2Å; I24-R46 HydrophobicContact CG1-CB 4.46Å; C25-R46 PolarHBondContact N-O 3.34Å; C25-R46 PolarHBondContact SG-O 2.78Å; R46-E48 HydrophobicContact CG-CG 4.15Å; R46-E48 IonicContact CZ-OE1 3.61Å; R46-E48 IonicContact NE-OE1 3.38Å; R46-E48 PolarHBondContact NE-OE1 3.18Å; R46-E48 IonicContact NH1-OE1 3.41Å
47L98Very high97.8Very high8 Ų845.4 Ų45.44%0.04224%0.238CC..EExtended strand (participates in β ladder)trans-82.5122.7172.9179.965.1000109.9V27 I36 V40 S49 L66 L78V27-L47 HydrophobicContact CB-CD1 4.07Å; V27-L47 HydrophobicContact CG1-CD1 3.98Å; V27-L47 HydrophobicContact CG1-CD2 4.49Å; I36-L47 HydrophobicContact CG2-CD2 4.41Å; V40-L47 HydrophobicContact CG1-CB 4.22Å; V40-L47 HydrophobicContact CG2-CB 4.36Å; L47-S49 WeakPolarHBondContact CD1-O 3.44Å; L47-L66 HydrophobicContact CD2-CD1 4.16Å; L47-L66 HydrophobicContact CD2-CD2 4Å; L47-L66 HydrophobicContact CD2-CG 4.27Å; L47-L78 HydrophobicContact CD2-CD1 4.14Å; L47-L78 HydrophobicContact CD2-CD2 4.35Å; L47-L78 HydrophobicContact CG-CD1 3.79Å
48E97.2Very high97.8Very high64 Ų6447.1 Ų47.130%0.29925%0.247SC..EExtended strand (participates in β ladder)trans-118.3-20.4-179.4-69.2-168.7168.200114I24 C25 R46 L78 K79I24-E48 VanDerWaalsContact CD1-OE1 3.28Å; I24-E48 WeakPolarHBondContact CD1-OE1 3.18Å; I24-E48 HydrophobicContact CG1-CG 4.42Å; I24-E48 HydrophobicContact CG2-CB 4.02Å; I24-E48 HydrophobicContact CG2-CG 3.75Å; I24-E48 VanDerWaalsContact CG2-OE2 3.32Å; I24-E48 WeakPolarHBondContact CG2-OE2 3.3Å; C25-E48 PolarHBondContact O-N 3Å; R46-E48 HydrophobicContact CG-CG 4.15Å; R46-E48 IonicContact CZ-OE1 3.61Å; R46-E48 IonicContact NE-OE1 3.38Å; R46-E48 PolarHBondContact NE-OE1 3.18Å; R46-E48 IonicContact NH1-OE1 3.41Å; E48-L78 VanDerWaalsContact C-CD1 3.46Å; E48-K79 PolarHBondContact O-N 3.41Å; E48-K79 VanDerWaalsContact O-N 3.15Å
49S98.2Very high97.8Very high3 Ų344.6 Ų44.62%0.02123%0.229CC..EExtended strand (participates in β ladder)trans-149.8151.9-179.256.40000114.4A26 V27 L47 K79 I102A26-S49 CarbonylContact C-O 3.58Å; A26-S49 VanDerWaalsContact CA-O 3.26Å; A26-S49 WeakPolarHBondContact CA-O 3.41Å; A26-S49 WeakPolarHBondContact CB-OG 3.45Å; V27-S49 PolarHBondContact N-O 3.39Å; L47-S49 WeakPolarHBondContact CD1-O 3.44Å; S49-K79 CarbonylContact C-O 3.56Å; S49-K79 VanDerWaalsContact CA-O 3.23Å; S49-K79 WeakPolarHBondContact CA-O 3.37Å; S49-I102 WeakPolarHBondContact OG-CD1 3.39Å
50I98.8Very high97.9Very high0 Ų044.1 Ų44.10%023%0.226CC..EExtended strand (participates in β ladder)trans-108.6129.5166.1-57.5179.8000106.9V27 P30 N63 L66 V67 L78 K79 V80 Y81V27-I50 HydrophobicContact CG1-CB 4.23Å; V27-I50 HydrophobicContact CG1-CG1 3.77Å; V27-I50 HydrophobicContact CG1-CG2 4.32Å; V27-I50 CarbonylContact O-C 3.5Å; V27-I50 WeakPolarHBondContact O-CA 3.47Å; P30-I50 HydrophobicContact CG-CD1 4.14Å; P30-I50 HydrophobicContact CG-CG1 4.32Å; P30-I50 HydrophobicContact CG-CG2 3.63Å; I50-N63 WeakPolarHBondContact CG2-OD1 3.29Å; I50-L66 HydrophobicContact CD1-CB 4.19Å; I50-L66 HydrophobicContact CD1-CD2 3.72Å; I50-L66 HydrophobicContact CD1-CG 4.08Å; I50-L66 HydrophobicContact CG1-CD2 4.09Å; I50-V67 HydrophobicContact CD1-CG2 4.21Å; I50-L78 HydrophobicContact CD1-CD2 3.81Å; I50-L78 HydrophobicContact CD1-CG 4.43Å; I50-L78 HydrophobicContact CG1-CD1 4.45Å; I50-L78 HydrophobicContact CG1-CD2 4.02Å; I50-L78 HydrophobicContact CG1-CG 4.27Å; I50-K79 PolarHBondContact N-O 3.44Å; I50-V80 HydrophobicContact CB-CB 4.47Å; I50-V80 HydrophobicContact CB-CG1 4.27Å; I50-V80 HydrophobicContact CB-CG2 4.24Å; I50-V80 HydrophobicContact CD1-CG2 4Å; I50-V80 HydrophobicContact CG1-CG2 4.41Å; I50-V80 HydrophobicContact CG2-CG1 4.31Å; I50-Y81 PolarHBondContact O-N 2.71Å
51L98.9Very high97.9Very high1 Ų145.8 Ų45.81%0.00525%0.245CC..EExtended strand (participates in β ladder)trans-109.9105.3173-55.6178.6000107.4A26 V27 V28 D29 Y81 I100 V108 Y123A26-L51 HydrophobicContact CB-CD1 4.07Å; A26-L51 HydrophobicContact CB-CG 4.19Å; V27-L51 PolarHBondContact O-N 2.84Å; V28-L51 VanDerWaalsContact CA-O 3.29Å; V28-L51 WeakPolarHBondContact CA-O 3.41Å; V28-L51 HydrophobicContact CG2-CB 4.19Å; V28-L51 HydrophobicContact CG2-CD1 4.25Å; D29-L51 PolarHBondContact N-O 2.97Å; D29-L51 VanDerWaalsContact N-O 3.15Å; L51-Y81 HydrophobicContact CD2-CD2 3.77Å; L51-Y81 HydrophobicContact CD2-CG 4.22Å; L51-I100 HydrophobicContact CD2-CD1 3.76Å; L51-V108 HydrophobicContact CD1-CG1 4.18Å; L51-V108 HydrophobicContact CD1-CG2 4.26Å; L51-Y123 HydrophobicContact CB-CD1 4.39Å; L51-Y123 HydrophobicContact CB-CD2 3.89Å; L51-Y123 HydrophobicContact CB-CE1 4.29Å; L51-Y123 HydrophobicContact CB-CE2 3.79Å; L51-Y123 HydrophobicContact CB-CG 4.2Å; L51-Y123 HydrophobicContact CD1-CD1 4.44Å; L51-Y123 HydrophobicContact CD1-CG 4.29Å; L51-Y123 HydrophobicContact CD2-CD1 4.35Å; L51-Y123 HydrophobicContact CD2-CE1 4.21Å
52T98.9Very high98Very high0 Ų041.4 Ų41.40%022%0.218CC..  trans-100.1123.3-179.1-59.60000110.2D29 H54 A60 N63 Y81 I87 Y123D29-T52 VanDerWaalsContact OD1-CA 3.3Å; D29-T52 WeakPolarHBondContact OD1-CA 3.23Å; T52-H54 VanDerWaalsContact CG2-O 3.22Å; T52-H54 WeakPolarHBondContact CG2-O 3.44Å; T52-A60 HydrophobicContact CG2-CB 3.67Å; T52-N63 PolarHBondContact OG1-ND2 3.11Å; T52-N63 PolarHBondContact OG1-OD1 2.81Å; T52-Y81 PolarHBondContact N-O 2.78Å; T52-I87 HydrophobicContact CG2-CB 4.5Å; T52-I87 HydrophobicContact CG2-CD1 3.78Å; T52-I87 HydrophobicContact CG2-CG1 3.89Å; T52-I87 HydrophobicContact CG2-CG2 3.79Å; T52-Y123 WeakPolarHBondContact O-CE2 3.36Å; T52-Y123 PolarHBondContact O-OH 3.43Å
53T98.9Very high98.1Very high0 Ų034.1 Ų34.10%018%0.184CC..  trans-74.6-39.5-174.9600000111.8V28 D29 H120 I121 Y123V28-T53 HydrophobicContact CG1-CG2 4.06Å; D29-T53 VanDerWaalsContact CG-OG1 3.32Å; D29-T53 PolarHBondContact OD1-N 3.28Å; D29-T53 PolarHBondContact OD1-OG1 3.4Å; D29-T53 WeakPolarHBondContact OD2-CB 3.36Å; D29-T53 WeakPolarHBondContact OD2-CG2 3.16Å; D29-T53 PolarHBondContact OD2-OG1 2.92Å; T53-H120 CarbonylContact O-C 3.53Å; T53-H120 WeakPolarHBondContact O-CA 3.39Å; T53-I121 WeakPolarHBondContact CA-O 3.48Å; T53-I121 WeakPolarHBondContact CB-O 3.48Å; T53-I121 PolarHBondContact O-N 3.46Å; T53-Y123 HydrophobicContact CG2-CD2 4.1Å; T53-Y123 HydrophobicContact CG2-CE2 4.11Å
54H98.8Very high98.1Very high0 Ų034 Ų340%019%0.191CC..  trans-161.5174177.365.7-67.8000112.3T52 H56 H59 H116 T117 H120T52-H54 VanDerWaalsContact CG2-O 3.22Å; T52-H54 WeakPolarHBondContact CG2-O 3.44Å; H54-H56 AromaticContact CD2-CE1 3.96Å; H54-H56 AromaticContact CD2-CG 3.43Å; H54-H56 VanDerWaalsContact CD2-CG 3.43Å; H54-H56 AromaticContact CD2-ND1 3.2Å; H54-H56 PolarHBondContact CD2-ND1 2.86Å; H54-H56 WeakPolarHBondContact NE2-CB 3.26Å; H54-H56 AromaticContact NE2-CG 3.5Å; H54-H56 AromaticContact NE2-ND1 3.05Å; H54-H56 PolarHBondContact NE2-ND1 2.85Å; H54-H56 PolarHBondContact O-N 2.88Å; H54-H59 AromaticContact CE1-CD2 3.17Å; H54-H59 PolarHBondContact CE1-CD2 3.46Å; H54-H59 AromaticContact CE1-CE1 3.59Å; H54-H59 AromaticContact CE1-CG 3.31Å; H54-H59 AromaticContact CE1-ND1 3.56Å; H54-H59 AromaticContact CE1-NE2 3.38Å; H54-H59 PolarHBondContact CE1-NE2 3.3Å; H54-H59 AromaticContact ND1-CG 3.86Å; H54-H59 AromaticContact NE2-CD2 3.58Å; H54-H59 AromaticContact NE2-NE2 3.98Å; H54-H116 AromaticContact CD2-CD2 3.74Å; H54-H116 AromaticContact CD2-NE2 3.87Å; H54-H116 AromaticContact NE2-CD2 3.67Å; H54-H116 AromaticContact NE2-NE2 3.48Å; H54-H116 PolarHBondContact NE2-NE2 2.64Å; H54-T117 HydrophobicContact CB-CG2 4.1Å; H54-T117 VanDerWaalsContact CB-OG1 3.26Å; H54-T117 WeakPolarHBondContact CB-OG1 3.27Å; H54-H120 HydrophobicContact CB-CB 4.42Å; H54-H120 AromaticContact CG-CD2 3.81Å; H54-H120 AromaticContact ND1-CD2 3.86Å; H54-H120 AromaticContact ND1-NE2 3.79Å
55H98.6Very high98.2Very high30 Ų3034.3 Ų34.314%0.13918%0.179CC..SBendtrans-84.4-2.3-16771.2-91.5000115.7D84 R86 I87 T117 E152H55-D84 IonicContact ND1-OD2 3.82Å; H55-R86 HydrophobicContact CB-CB 3.64Å; H55-R86 PolarHBondContact CE1-NH1 3.34Å; H55-R86 PolarHBondContact CE1-NH2 2.88Å; H55-R86 PolarHBondContact ND1-NH2 2.81Å; H55-R86 PolarHBondContact NE2-NH1 3.36Å; H55-I87 HydrophobicContact CB-CG1 3.96Å; H55-T117 WeakPolarHBondContact CE1-CG2 3.47Å; H55-E152 IonicContact CE1-OE1 3.91Å; H55-E152 PolarHBondContact CE1-OE1 3.06Å; H55-E152 VanDerWaalsContact CE1-OE1 3.23Å; H55-E152 IonicContact CE1-OE2 3.58Å; H55-E152 IonicContact NE2-OE1 3.85Å
56H98.7Very high98.3Very high43 Ų4333.6 Ų33.620%0.19918%0.175CC..  trans-63.5146179-66.3153.8000111.3H54 D58 H59 A60 H116 F151H54-H56 AromaticContact CD2-CE1 3.96Å; H54-H56 AromaticContact CD2-CG 3.43Å; H54-H56 VanDerWaalsContact CD2-CG 3.43Å; H54-H56 AromaticContact CD2-ND1 3.2Å; H54-H56 PolarHBondContact CD2-ND1 2.86Å; H54-H56 WeakPolarHBondContact NE2-CB 3.26Å; H54-H56 AromaticContact NE2-CG 3.5Å; H54-H56 AromaticContact NE2-ND1 3.05Å; H54-H56 PolarHBondContact NE2-ND1 2.85Å; H54-H56 PolarHBondContact O-N 2.88Å; H56-D58 VanDerWaalsContact C-N 3.28Å; H56-D58 VanDerWaalsContact CB-OD1 3.3Å; H56-D58 WeakPolarHBondContact CB-OD1 3.47Å; H56-D58 PolarHBondContact O-N 3.41Å; H56-H59 PolarHBondContact O-N 2.88Å; H56-A60 PolarHBondContact O-N 3.24Å; H56-H116 AromaticContact CE1-CD2 3.85Å; H56-H116 AromaticContact CE1-CE1 3.6Å; H56-H116 AromaticContact CE1-NE2 3.09Å; H56-H116 PolarHBondContact CE1-NE2 2.77Å; H56-H116 AromaticContact ND1-CD2 3.93Å; H56-H116 AromaticContact ND1-CE1 3.89Å; H56-H116 AromaticContact ND1-NE2 3.06Å; H56-H116 PolarHBondContact ND1-NE2 2.73Å; H56-F151 AromaticContact CE1-CD2 3.87Å
57L98.3Very high98.4Very high142 Ų14227.8 Ų27.874%0.74316%0.155SC*.Hα-helixtrans-67.1-28.3-169.1-68.9178.4000113.4V31 H59 G61V31-L57 WeakPolarHBondContact CG2-O 3.3Å; L57-H59 PolarHBondContact O-N 2.9Å; L57-G61 WeakPolarHBondContact O-CA 3.26Å; L57-G61 PolarHBondContact O-N 3.23Å
58D98.5Very high98.3Very high49 Ų4929.9 Ų29.926%0.26217%0.169SC..Hα-helixtrans-73.3-2.8175.358.5-31.4000113.6L9 N12 V31 H56 H179L9-D58 HydrophobicContact CD1-CB 3.79Å; N12-D58 PolarHBondContact ND2-O 2.73Å; N12-D58 PolarHBondContact ND2-OD2 3.32Å; V31-D58 WeakPolarHBondContact CB-O 3.4Å; H56-D58 VanDerWaalsContact C-N 3.28Å; H56-D58 VanDerWaalsContact CB-OD1 3.3Å; H56-D58 WeakPolarHBondContact CB-OD1 3.47Å; H56-D58 PolarHBondContact O-N 3.41Å; D58-H179 IonicContact OD2-CE1 2.68Å; D58-H179 PolarHBondContact OD2-CE1 3.24Å; D58-H179 VanDerWaalsContact OD2-CE1 3.23Å; D58-H179 IonicContact OD2-NE2 3.63Å; D58-H179 PolarHBondContact OD2-NE2 3.05Å
59H98.7Very high98.3Very high1 Ų128.8 Ų28.81%0.00516%0.163CC..Hα-helixtrans-118.5-56.4171.5-67.2-101.1000112.2D29 H54 H56 L57 D140 H179D29-H59 CarbonylContact C-O 3.57Å; D29-H59 WeakPolarHBondContact CA-O 3.31Å; D29-H59 HydrophobicContact CB-CB 3.92Å; D29-H59 IonicContact OD2-CE1 3.52Å; D29-H59 IonicContact OD2-CG 2.69Å; D29-H59 IonicContact OD2-ND1 2.66Å; D29-H59 PolarHBondContact OD2-ND1 2.8Å; H54-H59 AromaticContact CE1-CD2 3.17Å; H54-H59 PolarHBondContact CE1-CD2 3.46Å; H54-H59 AromaticContact CE1-CE1 3.59Å; H54-H59 AromaticContact CE1-CG 3.31Å; H54-H59 AromaticContact CE1-ND1 3.56Å; H54-H59 AromaticContact CE1-NE2 3.38Å; H54-H59 PolarHBondContact CE1-NE2 3.3Å; H54-H59 AromaticContact ND1-CG 3.86Å; H54-H59 AromaticContact NE2-CD2 3.58Å; H54-H59 AromaticContact NE2-NE2 3.98Å; H56-H59 PolarHBondContact O-N 2.88Å; L57-H59 PolarHBondContact O-N 2.9Å; H59-D140 IonicContact CE1-OD1 3.79Å; H59-D140 PolarHBondContact CE1-OD1 2.92Å; H59-D140 IonicContact NE2-OD1 3.34Å; H59-D140 PolarHBondContact NE2-OD1 3.44Å; H59-D140 IonicContact NE2-OD2 3.81Å; H59-H179 AromaticContact NE2-CD2 3.88Å; H59-H179 AromaticContact NE2-NE2 3.29Å; H59-H179 PolarHBondContact NE2-NE2 3.26Å
60A98.4Very high98.2Very high5 Ų528.7 Ų28.74%0.04116%0.162CC..Hα-helixtrans-86.4-14.1-174.400000113.8T52 H56 G62 N63 I87T52-A60 HydrophobicContact CG2-CB 3.67Å; H56-A60 PolarHBondContact O-N 3.24Å; A60-G62 PolarHBondContact O-N 2.98Å; A60-G62 VanDerWaalsContact O-N 3.14Å; A60-N63 WeakPolarHBondContact O-CB 3.32Å; A60-N63 VanDerWaalsContact O-CG 3.26Å; A60-N63 PolarHBondContact O-N 3.37Å; A60-N63 VanDerWaalsContact O-N 3.12Å; A60-I87 HydrophobicContact CB-CG2 4.45Å
61G97.9Very high98.1Very high44 Ų4435.9 Ų35.945%0.45419%0.189SC..THydrogen-bonded Turntrans-63.2-24.9-167.300000114.7L57L57-G61 WeakPolarHBondContact O-CA 3.26Å; L57-G61 PolarHBondContact O-N 3.23Å
62G98.3Very high97.9Very high3 Ų344 Ų443%0.03123%0.225CC..THydrogen-bonded Turntrans-88.9-6.9179.200000115P30 P33 A60 L64 D65 L66P30-G62 VanDerWaalsContact O-CA 3.27Å; P30-G62 WeakPolarHBondContact O-CA 3.13Å; P33-G62 VanDerWaalsContact CG-O 3.22Å; P33-G62 WeakPolarHBondContact CG-O 3.29Å; A60-G62 PolarHBondContact O-N 2.98Å; A60-G62 VanDerWaalsContact O-N 3.14Å; G62-L64 PolarHBondContact O-N 2.93Å; G62-D65 PolarHBondContact O-N 2.77Å; G62-L66 WeakPolarHBondContact O-CB 3.45Å; G62-L66 PolarHBondContact O-N 3.46Å
63N98.5Very high97.6Very high0 Ų049.5 Ų49.50%025%0.25CS..Hα-helixtrans-57.5-53.1-172.8-73.1-0.3000113.5P30 I50 T52 A60 D65 L66 V67 I87 G88P30-N63 WeakPolarHBondContact CD-OD1 3.36Å; P30-N63 WeakPolarHBondContact CG-OD1 3.43Å; I50-N63 WeakPolarHBondContact CG2-OD1 3.29Å; T52-N63 PolarHBondContact OG1-ND2 3.11Å; T52-N63 PolarHBondContact OG1-OD1 2.81Å; A60-N63 WeakPolarHBondContact O-CB 3.32Å; A60-N63 VanDerWaalsContact O-CG 3.26Å; A60-N63 PolarHBondContact O-N 3.37Å; A60-N63 VanDerWaalsContact O-N 3.12Å; N63-D65 VanDerWaalsContact C-N 3.32Å; N63-D65 PolarHBondContact O-N 2.81Å; N63-L66 PolarHBondContact O-N 3.08Å; N63-V67 VanDerWaalsContact O-CG2 3.3Å; N63-V67 WeakPolarHBondContact O-CG2 3.22Å; N63-V67 PolarHBondContact O-N 2.97Å; N63-I87 WeakPolarHBondContact ND2-CG2 3.37Å; N63-G88 WeakPolarHBondContact CB-O 3.47Å; N63-G88 PolarHBondContact ND2-O 3.48Å; N63-G88 VanDerWaalsContact ND2-O 3.11Å
64L97.7Very high97.2Very high103 Ų10352.4 Ų52.454%0.53928%0.28SS..Hα-helixtrans-63.6-38.6-177.3-76.6171.5000112.2G62 T68 G89G62-L64 PolarHBondContact O-N 2.93Å; L64-T68 WeakPolarHBondContact O-CB 3.33Å; L64-T68 PolarHBondContact O-N 3.05Å; L64-T68 PolarHBondContact O-OG1 2.66Å; L64-G89 VanDerWaalsContact CD2-CA 3.43Å
65D98.2Very high96.7Very high66 Ų6655 Ų5535%0.35329%0.294SS..Hα-helixtrans-68-44.3176.6179.846.9000110.9P33 G62 N63 V67 T68 K69P33-D65 HydrophobicContact CG-CB 4.07Å; P33-D65 WeakPolarHBondContact CG-OD2 3.35Å; G62-D65 PolarHBondContact O-N 2.77Å; N63-D65 VanDerWaalsContact C-N 3.32Å; N63-D65 PolarHBondContact O-N 2.81Å; D65-V67 PolarHBondContact O-N 2.72Å; D65-T68 PolarHBondContact O-N 2.69Å; D65-K69 WeakPolarHBondContact O-CB 3.3Å; D65-K69 WeakPolarHBondContact O-CG 3.02Å; D65-K69 PolarHBondContact O-N 3.21Å; D65-K69 VanDerWaalsContact OD1-CE 3.22Å; D65-K69 WeakPolarHBondContact OD1-CE 3.27Å; D65-K69 IonicContact OD1-NZ 3.24Å; D65-K69 WeakPolarHBondContact OD2-CE 3.14Å; D65-K69 IonicContact OD2-NZ 3.54Å; D65-K69 PolarHBondContact OD2-NZ 3.35Å
66L98.4Very high96.1Very high0 Ų061.4 Ų61.40%032%0.324CS..Hα-helixtrans-59.9-46.9175.6-176.553.5000112V27 P30 P33 I36 L37 L47 I50 G62 N63 T68 K69 C70 L78V27-L66 HydrophobicContact CG1-CD2 3.88Å; P30-L66 HydrophobicContact CB-CD2 3.67Å; P30-L66 HydrophobicContact CG-CD2 3.79Å; P33-L66 HydrophobicContact CB-CB 3.86Å; P33-L66 HydrophobicContact CB-CD1 4.1Å; P33-L66 HydrophobicContact CB-CG 4.5Å; P33-L66 HydrophobicContact CG-CB 3.92Å; I36-L66 HydrophobicContact CG2-CD2 4.2Å; L37-L66 HydrophobicContact CD1-CD1 4.2Å; L37-L66 HydrophobicContact CD2-CD1 3.71Å; L37-L66 HydrophobicContact CG-CD1 3.75Å; L47-L66 HydrophobicContact CD2-CD1 4.16Å; L47-L66 HydrophobicContact CD2-CD2 4Å; L47-L66 HydrophobicContact CD2-CG 4.27Å; I50-L66 HydrophobicContact CD1-CB 4.19Å; I50-L66 HydrophobicContact CD1-CD2 3.72Å; I50-L66 HydrophobicContact CD1-CG 4.08Å; I50-L66 HydrophobicContact CG1-CD2 4.09Å; G62-L66 WeakPolarHBondContact O-CB 3.45Å; G62-L66 PolarHBondContact O-N 3.46Å; N63-L66 PolarHBondContact O-N 3.08Å; L66-T68 VanDerWaalsContact C-N 3.31Å; L66-T68 PolarHBondContact O-N 3.28Å; L66-K69 PolarHBondContact O-N 3Å; L66-C70 WeakPolarHBondContact O-CB 3.5Å; L66-C70 PolarHBondContact O-N 3.26Å; L66-C70 PolarHBondContact O-SG 2.88Å; L66-C70 VanDerWaalsContact O-SG 3.41Å; L66-L78 HydrophobicContact CG-CD2 4.24Å
67V98Very high95.7Very high21 Ų2162.5 Ų62.513%0.12735%0.347CS..Hα-helixtrans-57.3-45174.9170.60000111I50 N63 D65 R71 L78 V80I50-V67 HydrophobicContact CD1-CG2 4.21Å; N63-V67 VanDerWaalsContact O-CG2 3.3Å; N63-V67 WeakPolarHBondContact O-CG2 3.22Å; N63-V67 PolarHBondContact O-N 2.97Å; D65-V67 PolarHBondContact O-N 2.72Å; V67-R71 WeakPolarHBondContact O-CB 3.22Å; V67-R71 PolarHBondContact O-N 3.42Å; V67-L78 HydrophobicContact CG2-CD2 3.92Å; V67-L78 HydrophobicContact CG2-CG 4.45Å; V67-V80 HydrophobicContact CG2-CG2 3.76Å
68T97.3Very high95.6Very high53 Ų5356.4 Ų56.433%0.32532%0.315SS..Hα-helixtrans-64.2-44.1179.5-60.60000111.7L64 D65 L66 R71 K72L64-T68 WeakPolarHBondContact O-CB 3.33Å; L64-T68 PolarHBondContact O-N 3.05Å; L64-T68 PolarHBondContact O-OG1 2.66Å; D65-T68 PolarHBondContact O-N 2.69Å; L66-T68 VanDerWaalsContact C-N 3.31Å; L66-T68 PolarHBondContact O-N 3.28Å; T68-R71 PolarHBondContact O-N 2.83Å; T68-K72 HydrophobicContact CG2-CD 4.42Å; T68-K72 WeakPolarHBondContact O-CG 3.43Å; T68-K72 PolarHBondContact O-N 3Å; T68-K72 VanDerWaalsContact O-N 3.09Å
69K97.2Very high95.6Very high40 Ų4058 Ų5817%0.17432%0.319CS..Hα-helixtrans-65.7-44.1178.2-74.1173.1173.1170.70111.8P33 D34 L37 D65 L66 K72 Q73P33-K69 HydrophobicContact CB-CD 4.2Å; D34-K69 WeakPolarHBondContact OD1-CE 3.48Å; D34-K69 IonicContact OD1-NZ 3.05Å; D34-K69 PolarHBondContact OD1-NZ 3.12Å; D34-K69 IonicContact OD2-NZ 2.69Å; D34-K69 PolarHBondContact OD2-NZ 3.28Å; L37-K69 HydrophobicContact CD1-CB 3.63Å; L37-K69 HydrophobicContact CD1-CD 3.8Å; L37-K69 HydrophobicContact CD1-CG 4.28Å; D65-K69 WeakPolarHBondContact O-CB 3.3Å; D65-K69 WeakPolarHBondContact O-CG 3.02Å; D65-K69 PolarHBondContact O-N 3.21Å; D65-K69 VanDerWaalsContact OD1-CE 3.22Å; D65-K69 WeakPolarHBondContact OD1-CE 3.27Å; D65-K69 IonicContact OD1-NZ 3.24Å; D65-K69 WeakPolarHBondContact OD2-CE 3.14Å; D65-K69 IonicContact OD2-NZ 3.54Å; D65-K69 PolarHBondContact OD2-NZ 3.35Å; L66-K69 PolarHBondContact O-N 3Å; K69-K72 PolarHBondContact O-N 3.11Å; K69-Q73 WeakPolarHBondContact O-CG 3.4Å; K69-Q73 PolarHBondContact O-N 2.86Å
70C96.3Very high95.6Very high1 Ų157.9 Ų57.91%0.00732%0.319CS..Hα-helixtrans-59.7-46174.2-75.70000111.9L66 K72 Q73 G74 L75 L78L66-C70 WeakPolarHBondContact O-CB 3.5Å; L66-C70 PolarHBondContact O-N 3.26Å; L66-C70 PolarHBondContact O-SG 2.88Å; L66-C70 VanDerWaalsContact O-SG 3.41Å; C70-K72 VanDerWaalsContact C-N 3.31Å; C70-K72 PolarHBondContact O-N 3.44Å; C70-Q73 CarbonylContact O-C 3.51Å; C70-Q73 WeakPolarHBondContact O-CA 3.47Å; C70-Q73 WeakPolarHBondContact O-CB 3.36Å; C70-Q73 PolarHBondContact O-N 3.43Å; C70-G74 PolarHBondContact O-N 3.34Å; C70-L75 CarbonylContact C-O 3.46Å; C70-L75 HydrophobicContact CB-CB 4.01Å; C70-L75 HydrophobicContact CB-CD1 4.45Å; C70-L75 WeakPolarHBondContact O-CB 3.42Å; C70-L75 PolarHBondContact O-N 3.12Å; C70-L78 HydrophobicContact CB-CD2 4.22Å
71R95.5Very high95.6Very high152 Ų15259 Ų5957%0.57432%0.322SS*.Hα-helixtrans-59.1-42.3177.1-172.1-176.1-63.2137.22.3112V67 T68 Q73 G74 L75V67-R71 WeakPolarHBondContact O-CB 3.22Å; V67-R71 PolarHBondContact O-N 3.42Å; T68-R71 PolarHBondContact O-N 2.83Å; R71-Q73 PolarHBondContact O-N 2.74Å; R71-G74 PolarHBondContact O-N 2.68Å; R71-L75 PolarHBondContact N-O 3.14Å
72K95Very high95.7Very high172 Ų17256.9 Ų56.975%0.74830%0.301SS*.Hα-helixtrans-62.7-23.6175.6-74173.1178.5176.50113.2T68 K69 C70 G74T68-K72 HydrophobicContact CG2-CD 4.42Å; T68-K72 WeakPolarHBondContact O-CG 3.43Å; T68-K72 PolarHBondContact O-N 3Å; T68-K72 VanDerWaalsContact O-N 3.09Å; K69-K72 PolarHBondContact O-N 3.11Å; C70-K72 VanDerWaalsContact C-N 3.31Å; C70-K72 PolarHBondContact O-N 3.44Å; K72-G74 VanDerWaalsContact C-N 3.34Å
73Q92Very high95.7Very high115 Ų11557.7 Ų57.754%0.53731%0.309SS..THydrogen-bonded Turntrans-91.17.8174.8-64.6177.15.400113K69 C70 R71 L75K69-Q73 WeakPolarHBondContact O-CG 3.4Å; K69-Q73 PolarHBondContact O-N 2.86Å; C70-Q73 CarbonylContact O-C 3.51Å; C70-Q73 WeakPolarHBondContact O-CA 3.47Å; C70-Q73 WeakPolarHBondContact O-CB 3.36Å; C70-Q73 PolarHBondContact O-N 3.43Å; R71-Q73 PolarHBondContact O-N 2.74Å; Q73-L75 VanDerWaalsContact C-N 3.31Å
74G90.9Very high95.6Very high61 Ų6158.5 Ų58.563%0.62931%0.313SS*.THydrogen-bonded Turntrans79.88.2-178.500000114.6C70 R71 K72 E76C70-G74 PolarHBondContact O-N 3.34Å; R71-G74 PolarHBondContact O-N 2.68Å; K72-G74 VanDerWaalsContact C-N 3.34Å; G74-E76 PolarHBondContact O-N 2.9Å
75L88.2Confident95.6Very high54 Ų5460 Ų6028%0.28332%0.322SS..  trans-86.393171.7-64.5173.9000109.3C70 R71 Q73C70-L75 CarbonylContact C-O 3.46Å; C70-L75 HydrophobicContact CB-CB 4.01Å; C70-L75 HydrophobicContact CB-CD1 4.45Å; C70-L75 WeakPolarHBondContact O-CB 3.42Å; C70-L75 PolarHBondContact O-N 3.12Å; R71-L75 PolarHBondContact N-O 3.14Å; Q73-L75 VanDerWaalsContact C-N 3.31Å
76E86.2Confident95.6Very high164 Ų16462.4 Ų62.477%0.76633%0.326SS*.  trans-85.6155.9173.4-64.8-173.3173.200111.9G74 L78G74-E76 PolarHBondContact O-N 2.9Å; E76-L78 PolarHBondContact O-N 2.7Å
77G89.8Confident95.6Very high66 Ų6662.7 Ų62.768%0.6833%0.327SS*.  trans75.819.8171.800000115.7K79G77-K79 PolarHBondContact O-N 3Å; G77-K79 VanDerWaalsContact O-N 3.1Å
78L96.7Very high95.6Very high15 Ų1562.9 Ų62.98%0.07933%0.333CS..  trans-55.3117.3171.8-176.664.3000109.8L47 E48 I50 L66 V67 C70 E76L47-L78 HydrophobicContact CD2-CD1 4.14Å; L47-L78 HydrophobicContact CD2-CD2 4.35Å; L47-L78 HydrophobicContact CG-CD1 3.79Å; E48-L78 VanDerWaalsContact C-CD1 3.46Å; I50-L78 HydrophobicContact CD1-CD2 3.81Å; I50-L78 HydrophobicContact CD1-CG 4.43Å; I50-L78 HydrophobicContact CG1-CD1 4.45Å; I50-L78 HydrophobicContact CG1-CD2 4.02Å; I50-L78 HydrophobicContact CG1-CG 4.27Å; L66-L78 HydrophobicContact CG-CD2 4.24Å; V67-L78 HydrophobicContact CG2-CD2 3.92Å; V67-L78 HydrophobicContact CG2-CG 4.45Å; C70-L78 HydrophobicContact CB-CD2 4.22Å; E76-L78 PolarHBondContact O-N 2.7Å
79K98.1Very high95.5Very high81 Ų8161.5 Ų61.535%0.35233%0.33SS..EExtended strand (participates in β ladder)trans-83.2134.4-178-71.2-76.3-178.9172.50110.7E48 S49 I50 G77 Y81 D92E48-K79 PolarHBondContact O-N 3.41Å; E48-K79 VanDerWaalsContact O-N 3.15Å; S49-K79 CarbonylContact C-O 3.56Å; S49-K79 VanDerWaalsContact CA-O 3.23Å; S49-K79 WeakPolarHBondContact CA-O 3.37Å; I50-K79 PolarHBondContact N-O 3.44Å; G77-K79 PolarHBondContact O-N 3Å; G77-K79 VanDerWaalsContact O-N 3.1Å; K79-Y81 HydrophobicContact CB-CD2 4.23Å; K79-Y81 HydrophobicContact CB-CE2 3.53Å; K79-Y81 HydrophobicContact CG-CE2 4.39Å; K79-D92 WeakPolarHBondContact CD-OD2 3.5Å; K79-D92 VanDerWaalsContact NZ-CG 3.3Å; K79-D92 IonicContact NZ-OD1 3.74Å; K79-D92 PolarHBondContact NZ-OD1 2.66Å; K79-D92 IonicContact NZ-OD2 2.89Å; K79-D92 PolarHBondContact NZ-OD2 2.86Å
80V98.6Very high95.5Very high0 Ų061.5 Ų61.50%033%0.332CS..EExtended strand (participates in β ladder)trans-118109.7174.7-173.50000108.3I50 V67 I87 G89 T91 D92I50-V80 HydrophobicContact CB-CB 4.47Å; I50-V80 HydrophobicContact CB-CG1 4.27Å; I50-V80 HydrophobicContact CB-CG2 4.24Å; I50-V80 HydrophobicContact CD1-CG2 4Å; I50-V80 HydrophobicContact CG1-CG2 4.41Å; I50-V80 HydrophobicContact CG2-CG1 4.31Å; V67-V80 HydrophobicContact CG2-CG2 3.76Å; V80-I87 HydrophobicContact CG1-CG2 4.32Å; V80-G89 WeakPolarHBondContact CB-O 3.3Å; V80-G89 WeakPolarHBondContact CG2-O 3.24Å; V80-T91 HydrophobicContact CB-CG2 4.41Å; V80-T91 HydrophobicContact CG2-CG2 4.42Å; V80-T91 PolarHBondContact N-OG1 2.89Å; V80-T91 PolarHBondContact O-N 2.88Å; V80-T91 PolarHBondContact O-OG1 2.91Å; V80-D92 PolarHBondContact O-N 2.97Å; V80-D92 VanDerWaalsContact O-N 3.08Å
81Y98.9Very high95.6Very high28 Ų2865 Ų6511%0.1135%0.354CS..EExtended strand (participates in β ladder)trans-98.7141.8179.2-61.3-82.6000110.8I50 L51 T52 K79 D92 V94 Y98 I100 Y123I50-Y81 PolarHBondContact O-N 2.71Å; L51-Y81 HydrophobicContact CD2-CD2 3.77Å; L51-Y81 HydrophobicContact CD2-CG 4.22Å; T52-Y81 PolarHBondContact N-O 2.78Å; K79-Y81 HydrophobicContact CB-CD2 4.23Å; K79-Y81 HydrophobicContact CB-CE2 3.53Å; K79-Y81 HydrophobicContact CG-CE2 4.39Å; Y81-D92 WeakPolarHBondContact CA-O 3.22Å; Y81-D92 HydrophobicContact CD1-CB 3.49Å; Y81-D92 VanDerWaalsContact CD1-CB 3.49Å; Y81-D92 HydrophobicContact CE1-CB 3.49Å; Y81-D92 VanDerWaalsContact CE1-CB 3.49Å; Y81-D92 HydrophobicContact CG-CB 4.45Å; Y81-V94 HydrophobicContact CD1-CG1 3.7Å; Y81-V94 HydrophobicContact CG-CG1 4.41Å; Y81-Y98 HydrophobicContact CE1-CE1 4.45Å; Y81-I100 HydrophobicContact CD1-CD1 3.59Å; Y81-I100 HydrophobicContact CD1-CG1 3.93Å; Y81-I100 HydrophobicContact CD2-CD1 3.85Å; Y81-I100 HydrophobicContact CD2-CG2 4.26Å; Y81-I100 HydrophobicContact CE1-CD1 4.05Å; Y81-I100 HydrophobicContact CE1-CG1 3.89Å; Y81-I100 HydrophobicContact CE1-CG2 4.23Å; Y81-I100 HydrophobicContact CE2-CD1 4.26Å; Y81-I100 HydrophobicContact CE2-CG1 4.47Å; Y81-I100 HydrophobicContact CE2-CG2 3.64Å; Y81-I100 HydrophobicContact CG-CD1 3.48Å; Y81-I100 VanDerWaalsContact CG-CD1 3.48Å; Y81-I100 HydrophobicContact CG-CG1 4.25Å; Y81-Y123 PolarHBondContact O-OH 3.15Å
82G98.8Very high95.8Very high0 Ų059.4 Ų59.40%034%0.335CS..EExtended strand (participates in β ladder)trans-175.1158.8-179.500000111.8L90 D92 T93 V94G82-L90 VanDerWaalsContact N-CD1 3.35Å; G82-D92 PolarHBondContact N-O 2.76Å; G82-T93 CarbonylContact O-C 3.55Å; G82-T93 WeakPolarHBondContact O-CA 3.29Å; G82-V94 PolarHBondContact O-N 2.69Å
83G98.6Very high95.9Very high20 Ų2055 Ų5521%0.20632%0.322CS..SBendtrans-95.19.4-178.600000115.1V94 G119G83-V94 WeakPolarHBondContact CA-O 3.23Å; G83-G119 CarbonylContact C-O 3.53Å; G83-G119 WeakPolarHBondContact CA-O 3.37Å
84D97.9Very high96.2Very high17 Ų1749.9 Ų49.99%0.09130%0.299CS..  trans-146.6128.6-169.2-157.7-53.2000111.6H55 R86 I87H55-D84 IonicContact ND1-OD2 3.82Å; D84-R86 PolarHBondContact O-N 2.95Å; D84-R86 VanDerWaalsContact O-N 3.12Å; D84-R86 VanDerWaalsContact OD1-CB 3.27Å; D84-R86 WeakPolarHBondContact OD1-CB 3.41Å; D84-R86 WeakPolarHBondContact OD1-CG 3.39Å; D84-R86 IonicContact OD1-CZ 3.51Å; D84-R86 PolarHBondContact OD1-N 3.32Å; D84-R86 IonicContact OD1-NE 2.7Å; D84-R86 PolarHBondContact OD1-NE 2.89Å; D84-R86 IonicContact OD1-NH2 3.23Å; D84-R86 IonicContact OD2-CZ 2.68Å; D84-R86 IonicContact OD2-NE 3.62Å; D84-R86 PolarHBondContact OD2-NE 2.92Å; D84-R86 IonicContact OD2-NH2 3.19Å; D84-R86 PolarHBondContact OD2-NH2 3.2Å; D84-I87 HydrophobicContact CB-CD1 4.11Å; D84-I87 HydrophobicContact CB-CG1 4.27Å; D84-I87 VanDerWaalsContact O-CB 3.3Å; D84-I87 WeakPolarHBondContact O-CB 3.39Å; D84-I87 WeakPolarHBondContact O-CG1 3.36Å; D84-I87 PolarHBondContact O-N 2.89Å
85D97.7Very high96.6Very high134 Ų13450.5 Ų50.572%0.71729%0.293SS*.THydrogen-bonded Turntrans-65.8-14-179.9-64.1-20.6000113I87D85-I87 PolarHBondContact O-N 3.42Å
86R98.3Very high97.1Very high117 Ų11753.1 Ų53.144%0.44230%0.304SS..THydrogen-bonded Turntrans-72.3-12.1172.1-64.4174.3-74.4177.9-2.7113H55 D84 G88 T118 E152H55-R86 HydrophobicContact CB-CB 3.64Å; H55-R86 PolarHBondContact CE1-NH1 3.34Å; H55-R86 PolarHBondContact CE1-NH2 2.88Å; H55-R86 PolarHBondContact ND1-NH2 2.81Å; H55-R86 PolarHBondContact NE2-NH1 3.36Å; D84-R86 PolarHBondContact O-N 2.95Å; D84-R86 VanDerWaalsContact O-N 3.12Å; D84-R86 VanDerWaalsContact OD1-CB 3.27Å; D84-R86 WeakPolarHBondContact OD1-CB 3.41Å; D84-R86 WeakPolarHBondContact OD1-CG 3.39Å; D84-R86 IonicContact OD1-CZ 3.51Å; D84-R86 PolarHBondContact OD1-N 3.32Å; D84-R86 IonicContact OD1-NE 2.7Å; D84-R86 PolarHBondContact OD1-NE 2.89Å; D84-R86 IonicContact OD1-NH2 3.23Å; D84-R86 IonicContact OD2-CZ 2.68Å; D84-R86 IonicContact OD2-NE 3.62Å; D84-R86 PolarHBondContact OD2-NE 2.92Å; D84-R86 IonicContact OD2-NH2 3.19Å; D84-R86 PolarHBondContact OD2-NH2 3.2Å; R86-G88 PolarHBondContact O-N 2.96Å; R86-T118 PolarHBondContact NH2-OG1 3.28Å; R86-E152 IonicContact CZ-OE1 3.74Å; R86-E152 IonicContact CZ-OE2 2.74Å; R86-E152 IonicContact NH1-OE1 3Å; R86-E152 PolarHBondContact NH1-OE1 2.86Å; R86-E152 IonicContact NH1-OE2 3.83Å; R86-E152 IonicContact NH2-OE1 2.76Å; R86-E152 IonicContact NH2-OE2 3.23Å; R86-E152 PolarHBondContact NH2-OE2 3.2Å
87I98.5Very high97.6Very high5 Ų547.8 Ų47.83%0.02629%0.293CS..SBendtrans-69.7116.5177.6-70.5166.7000109.9T52 H55 A60 N63 V80 D84 D85 G89 L90T52-I87 HydrophobicContact CG2-CB 4.5Å; T52-I87 HydrophobicContact CG2-CD1 3.78Å; T52-I87 HydrophobicContact CG2-CG1 3.89Å; T52-I87 HydrophobicContact CG2-CG2 3.79Å; H55-I87 HydrophobicContact CB-CG1 3.96Å; A60-I87 HydrophobicContact CB-CG2 4.45Å; N63-I87 WeakPolarHBondContact ND2-CG2 3.37Å; V80-I87 HydrophobicContact CG1-CG2 4.32Å; D84-I87 HydrophobicContact CB-CD1 4.11Å; D84-I87 HydrophobicContact CB-CG1 4.27Å; D84-I87 VanDerWaalsContact O-CB 3.3Å; D84-I87 WeakPolarHBondContact O-CB 3.39Å; D84-I87 WeakPolarHBondContact O-CG1 3.36Å; D84-I87 PolarHBondContact O-N 2.89Å; D85-I87 PolarHBondContact O-N 3.42Å; I87-G89 PolarHBondContact O-N 3.47Å; I87-L90 HydrophobicContact CB-CB 4.4Å; I87-L90 HydrophobicContact CB-CD1 4.37Å; I87-L90 HydrophobicContact CG2-CB 4.35Å; I87-L90 HydrophobicContact CG2-CD1 4.25Å; I87-L90 WeakPolarHBondContact O-CB 3.3Å; I87-L90 PolarHBondContact O-N 3.12Å
88G96.1Very high98Very high25 Ų2549.2 Ų49.226%0.25828%0.278SS..THydrogen-bonded Turntrans-58.6130.2177.600000111.8N63 R86 L90N63-G88 WeakPolarHBondContact CB-O 3.47Å; N63-G88 PolarHBondContact ND2-O 3.48Å; N63-G88 VanDerWaalsContact ND2-O 3.11Å; R86-G88 PolarHBondContact O-N 2.96Å; G88-L90 VanDerWaalsContact C-N 3.28Å; G88-L90 PolarHBondContact O-N 3.03Å
89G96Very high98.1Very high25 Ų2553.4 Ų53.426%0.25830%0.296SS..THydrogen-bonded Turntrans769.5176.900000115.3L64 V80 I87 T91L64-G89 VanDerWaalsContact CD2-CA 3.43Å; V80-G89 WeakPolarHBondContact CB-O 3.3Å; V80-G89 WeakPolarHBondContact CG2-O 3.24Å; I87-G89 PolarHBondContact O-N 3.47Å; G89-T91 PolarHBondContact O-N 2.81Å
90L98.2Very high98.1Very high39 Ų3949.8 Ų49.820%0.20428%0.281CS..  trans-50.2128.4176.9-170.572.1000111.4G82 I87 G88 T93G82-L90 VanDerWaalsContact N-CD1 3.35Å; I87-L90 HydrophobicContact CB-CB 4.4Å; I87-L90 HydrophobicContact CB-CD1 4.37Å; I87-L90 HydrophobicContact CG2-CB 4.35Å; I87-L90 HydrophobicContact CG2-CD1 4.25Å; I87-L90 WeakPolarHBondContact O-CB 3.3Å; I87-L90 PolarHBondContact O-N 3.12Å; G88-L90 VanDerWaalsContact C-N 3.28Å; G88-L90 PolarHBondContact O-N 3.03Å; L90-T93 WeakPolarHBondContact CD2-OG1 3.33Å
91T98Very high98.1Very high76 Ų7654 Ų5447%0.46630%0.299SS..  trans-113.6-28.617563.60000112.1V80 G89V80-T91 HydrophobicContact CB-CG2 4.41Å; V80-T91 HydrophobicContact CG2-CG2 4.42Å; V80-T91 PolarHBondContact N-OG1 2.89Å; V80-T91 PolarHBondContact O-N 2.88Å; V80-T91 PolarHBondContact O-OG1 2.91Å; G89-T91 PolarHBondContact O-N 2.81Å
92D98.4Very high98Very high33 Ų3352.9 Ų52.918%0.17630%0.295CS..EExtended strand (participates in β ladder)trans-139.9101.7-173.6-60.6-115.5000109.1K79 V80 Y81 G82K79-D92 WeakPolarHBondContact CD-OD2 3.5Å; K79-D92 VanDerWaalsContact NZ-CG 3.3Å; K79-D92 IonicContact NZ-OD1 3.74Å; K79-D92 PolarHBondContact NZ-OD1 2.66Å; K79-D92 IonicContact NZ-OD2 2.89Å; K79-D92 PolarHBondContact NZ-OD2 2.86Å; V80-D92 PolarHBondContact O-N 2.97Å; V80-D92 VanDerWaalsContact O-N 3.08Å; Y81-D92 WeakPolarHBondContact CA-O 3.22Å; Y81-D92 HydrophobicContact CD1-CB 3.49Å; Y81-D92 VanDerWaalsContact CD1-CB 3.49Å; Y81-D92 HydrophobicContact CE1-CB 3.49Å; Y81-D92 VanDerWaalsContact CE1-CB 3.49Å; Y81-D92 HydrophobicContact CG-CB 4.45Å; G82-D92 PolarHBondContact N-O 2.76Å
93T98.5Very high97.9Very high80 Ų8053.6 Ų53.649%0.49130%0.302SS..EExtended strand (participates in β ladder)trans-70.2131.4175-48.10000110.2G82 L90G82-T93 CarbonylContact O-C 3.55Å; G82-T93 WeakPolarHBondContact O-CA 3.29Å; L90-T93 WeakPolarHBondContact CD2-OG1 3.33Å
94V98.7Very high97.8Very high8 Ų855.3 Ų55.35%0.04831%0.311CS..  trans-118153.7-178.4-57.70000112.3Y81 G82 G83 Y98 I100 C110 I121 Y123Y81-V94 HydrophobicContact CD1-CG1 3.7Å; Y81-V94 HydrophobicContact CG-CG1 4.41Å; G82-V94 PolarHBondContact O-N 2.69Å; G83-V94 WeakPolarHBondContact CA-O 3.23Å; V94-Y98 HydrophobicContact CB-CD1 4.08Å; V94-Y98 HydrophobicContact CB-CG 4.03Å; V94-Y98 HydrophobicContact CG1-CD1 3.55Å; V94-Y98 HydrophobicContact CG1-CE1 3.87Å; V94-Y98 HydrophobicContact CG1-CG 3.95Å; V94-I100 HydrophobicContact CG1-CD1 4.32Å; V94-C110 HydrophobicContact CB-CB 4.38Å; V94-C110 HydrophobicContact CG2-CB 4.22Å; V94-I121 HydrophobicContact CG2-CD1 4.46Å; V94-I121 HydrophobicContact CG2-CG1 4.04Å; V94-I121 HydrophobicContact CG2-CG2 4.34Å; V94-Y123 HydrophobicContact CG2-CE1 4.41Å
95S98.2Very high97.7Very high73 Ų7356.8 Ų56.851%0.5132%0.319SS..  trans-128176.5177.265.70000111.1G97 Y98 C110S95-G97 PolarHBondContact O-N 2.94Å; S95-Y98 VanDerWaalsContact O-CB 3.22Å; S95-Y98 WeakPolarHBondContact O-CB 3.46Å; S95-Y98 PolarHBondContact O-N 2.91Å; S95-C110 WeakPolarHBondContact O-CB 3.49Å
96H98.5Very high97.7Very high110 Ų11050.4 Ų50.451%0.50929%0.285SS..THydrogen-bonded Turntrans-52.3132173.5-16892.2000111.4Y98 C110 A112H96-Y98 VanDerWaalsContact C-N 3.25Å; H96-Y98 PolarHBondContact O-N 2.72Å; H96-C110 CarbonylContact C-O 3.51Å; H96-C110 WeakPolarHBondContact CA-O 3.49Å; H96-A112 HydrophobicContact CB-CB 3.74Å; H96-A112 PolarHBondContact ND1-N 3.41Å
97G98Very high97.7Very high51 Ų5145.2 Ų45.253%0.52627%0.266SS..THydrogen-bonded Turntrans80.9-7.2-179.800000115.1S95 K99 C110S95-G97 PolarHBondContact O-N 2.94Å; G97-K99 PolarHBondContact O-N 2.74Å; G97-C110 PolarHBondContact N-O 2.95Å
98Y98.5Very high97.7Very high96 Ų9645 Ų4538%0.37627%0.265SS..  trans-61.3135.4175.3-166.7-83000110.2Y81 V94 S95 H96 I100 C110Y81-Y98 HydrophobicContact CE1-CE1 4.45Å; V94-Y98 HydrophobicContact CB-CD1 4.08Å; V94-Y98 HydrophobicContact CB-CG 4.03Å; V94-Y98 HydrophobicContact CG1-CD1 3.55Å; V94-Y98 HydrophobicContact CG1-CE1 3.87Å; V94-Y98 HydrophobicContact CG1-CG 3.95Å; S95-Y98 VanDerWaalsContact O-CB 3.22Å; S95-Y98 WeakPolarHBondContact O-CB 3.46Å; S95-Y98 PolarHBondContact O-N 2.91Å; H96-Y98 VanDerWaalsContact C-N 3.25Å; H96-Y98 PolarHBondContact O-N 2.72Å; Y98-I100 HydrophobicContact CD1-CG1 3.84Å; Y98-I100 HydrophobicContact CE1-CG1 3.82Å; Y98-C110 WeakPolarHBondContact O-CB 3.27Å; Y98-C110 PolarHBondContact O-N 3.32Å; Y98-C110 PolarHBondContact O-SG 3.26Å
99K98.3Very high97.8Very high104 Ų10447.6 Ų47.645%0.45227%0.267SS..EExtended strand (participates in β ladder)trans-113126-175.6-171.1-179.9178.4179.40110.5G97 N107 V108 Y109G97-K99 PolarHBondContact O-N 2.74Å; K99-N107 WeakPolarHBondContact CE-OD1 3.34Å; K99-N107 PolarHBondContact NZ-OD1 3.17Å; K99-N107 VanDerWaalsContact NZ-OD1 3.15Å; K99-V108 CarbonylContact C-O 3.48Å; K99-V108 WeakPolarHBondContact CA-O 3.21Å; K99-Y109 HydrophobicContact CD-CE1 3.84Å; K99-Y109 HydrophobicContact CG-CD1 4.28Å; K99-Y109 HydrophobicContact CG-CE1 4.07Å
100I98.5Very high97.9Very high5 Ų546.4 Ų46.43%0.02626%0.255CS..EExtended strand (participates in β ladder)trans-112.3142.8174.4-51.6157.6000108.2L51 Y81 V94 Y98 I102 V108 Y123L51-I100 HydrophobicContact CD2-CD1 3.76Å; Y81-I100 HydrophobicContact CD1-CD1 3.59Å; Y81-I100 HydrophobicContact CD1-CG1 3.93Å; Y81-I100 HydrophobicContact CD2-CD1 3.85Å; Y81-I100 HydrophobicContact CD2-CG2 4.26Å; Y81-I100 HydrophobicContact CE1-CD1 4.05Å; Y81-I100 HydrophobicContact CE1-CG1 3.89Å; Y81-I100 HydrophobicContact CE1-CG2 4.23Å; Y81-I100 HydrophobicContact CE2-CD1 4.26Å; Y81-I100 HydrophobicContact CE2-CG1 4.47Å; Y81-I100 HydrophobicContact CE2-CG2 3.64Å; Y81-I100 HydrophobicContact CG-CD1 3.48Å; Y81-I100 VanDerWaalsContact CG-CD1 3.48Å; Y81-I100 HydrophobicContact CG-CG1 4.25Å; V94-I100 HydrophobicContact CG1-CD1 4.32Å; Y98-I100 HydrophobicContact CD1-CG1 3.84Å; Y98-I100 HydrophobicContact CE1-CG1 3.82Å; I100-I102 HydrophobicContact CG2-CD1 3.91Å; I100-V108 HydrophobicContact CB-CB 4.1Å; I100-V108 PolarHBondContact N-O 2.85Å; I100-V108 PolarHBondContact O-N 3.32Å; I100-Y123 HydrophobicContact CD1-CE1 4.35Å
101K97.8Very high98Very high88 Ų8845.5 Ų45.538%0.38325%0.25SS..EExtended strand (participates in β ladder)trans-104.2129.6173.6-170.976.5177.2175.50109G103 S104 L106 E128K101-G103 WeakPolarHBondContact CG-O 3.38Å; K101-S104 WeakPolarHBondContact CE-O 3.37Å; K101-S104 PolarHBondContact NZ-O 2.81Å; K101-L106 WeakPolarHBondContact CD-O 3.43Å; K101-E128 IonicContact NZ-OE1 3.67Å; K101-E128 PolarHBondContact NZ-OE1 3.46Å; K101-E128 IonicContact NZ-OE2 2.86Å; K101-E128 PolarHBondContact NZ-OE2 2.89Å
102I97.6Very high98Very high4 Ų443.3 Ų43.32%0.02124%0.24CC..EExtended strand (participates in β ladder)trans-115.6117.6172.2-51.6-56.4000108I24 A26 S49 I100 L106 V108I24-I102 HydrophobicContact CG2-CG2 4.06Å; A26-I102 HydrophobicContact CB-CD1 3.8Å; A26-I102 HydrophobicContact CB-CG1 3.98Å; A26-I102 HydrophobicContact CB-CG2 4.08Å; S49-I102 WeakPolarHBondContact OG-CD1 3.39Å; I100-I102 HydrophobicContact CG2-CD1 3.91Å; I102-L106 HydrophobicContact CB-CB 4.1Å; I102-L106 PolarHBondContact N-O 3.24Å; I102-L106 WeakPolarHBondContact O-CB 3.37Å; I102-L106 PolarHBondContact O-N 3.23Å; I102-V108 HydrophobicContact CD1-CG2 4.47Å; I102-V108 HydrophobicContact CG1-CG2 3.66Å
103G96.4Very high98Very high16 Ų1641.8 Ų41.817%0.16523%0.232CC..THydrogen-bonded Turntrans61.5-152.6-175.300000113.3D19 S22 K101D19-G103 WeakPolarHBondContact OD2-CA 3.12Å; S22-G103 VanDerWaalsContact OG-CA 3.28Å; S22-G103 WeakPolarHBondContact OG-CA 3.35Å; K101-G103 WeakPolarHBondContact CG-O 3.38Å
104S95.4Very high98Very high56 Ų5640.1 Ų40.139%0.39222%0.222SC..THydrogen-bonded Turntrans-82.4-27.8-179.960.30000112.8D19 K101D19-S104 PolarHBondContact OD2-N 3.26Å; D19-S104 PolarHBondContact OD2-OG 2.82Å; K101-S104 WeakPolarHBondContact CE-O 3.37Å; K101-S104 PolarHBondContact NZ-O 2.81Å
105N95.9Very high98Very high47 Ų4739.8 Ų39.825%0.25122%0.22SC..THydrogen-bonded Turntrans-121.3-17.3-164.4-66.2-6000115.8D19 A21 E127 E128D19-N105 PolarHBondContact OD2-N 3.23Å; A21-N105 WeakPolarHBondContact CB-ND2 3.41Å; N105-E127 HydrophobicContact CB-CG 4.3Å; N105-E128 PolarHBondContact O-N 3.04Å
106L97.9Very high98Very high0 Ų036.6 Ų36.60%020%0.197CC..EExtended strand (participates in β ladder)trans-95.5130.8-174.3-56.2-174.3000112.1M1 V17 D19 K101 I102 V125 T126 E127M1-L106 HydrophobicContact CB-CD1 4.43Å; M1-L106 HydrophobicContact CB-CD2 3.67Å; M1-L106 HydrophobicContact CG-CD1 4.16Å; M1-L106 HydrophobicContact CG-CD2 4.17Å; V17-L106 HydrophobicContact CG1-CD1 4.06Å; D19-L106 HydrophobicContact CB-CD1 3.89Å; D19-L106 HydrophobicContact CB-CG 3.82Å; K101-L106 WeakPolarHBondContact CD-O 3.43Å; I102-L106 HydrophobicContact CB-CB 4.1Å; I102-L106 PolarHBondContact N-O 3.24Å; I102-L106 WeakPolarHBondContact O-CB 3.37Å; I102-L106 PolarHBondContact O-N 3.23Å; L106-V125 HydrophobicContact CB-CG1 4.19Å; L106-V125 HydrophobicContact CD1-CG1 4.36Å; L106-T126 WeakPolarHBondContact CA-O 3.46Å; L106-E127 HydrophobicContact CD2-CB 3.73Å; L106-E127 HydrophobicContact CD2-CG 3.92Å
107N97.8Very high98.1Very high8 Ų831.3 Ų31.34%0.04317%0.173CC..EExtended strand (participates in β ladder)trans-110.6126.2173.9-69.5-58.2000109.4K99 Y109 V125 T126 E128K99-N107 WeakPolarHBondContact CE-OD1 3.34Å; K99-N107 PolarHBondContact NZ-OD1 3.17Å; K99-N107 VanDerWaalsContact NZ-OD1 3.15Å; N107-Y109 HydrophobicContact CB-CE2 3.93Å; N107-V125 CarbonylContact O-C 3.56Å; N107-V125 WeakPolarHBondContact O-CA 3.47Å; N107-T126 PolarHBondContact N-O 3.4Å; N107-T126 PolarHBondContact O-N 3.13Å; N107-T126 PolarHBondContact O-OG1 3.31Å; N107-E128 WeakPolarHBondContact ND2-CG 3.47Å; N107-E128 PolarHBondContact ND2-OE1 3.23Å; N107-E128 PolarHBondContact OD1-OE1 3.04Å
108V98.6Very high98.1Very high1 Ų132.7 Ų32.71%0.00617%0.171CC..EExtended strand (participates in β ladder)trans-107.1121.6174.3-173.70000108.6L51 K99 I100 I102 Y123 L124 V125L51-V108 HydrophobicContact CD1-CG1 4.18Å; L51-V108 HydrophobicContact CD1-CG2 4.26Å; K99-V108 CarbonylContact C-O 3.48Å; K99-V108 WeakPolarHBondContact CA-O 3.21Å; I100-V108 HydrophobicContact CB-CB 4.1Å; I100-V108 PolarHBondContact N-O 2.85Å; I100-V108 PolarHBondContact O-N 3.32Å; I102-V108 HydrophobicContact CD1-CG2 4.47Å; I102-V108 HydrophobicContact CG1-CG2 3.66Å; V108-Y123 HydrophobicContact CG1-CD1 3.68Å; V108-Y123 HydrophobicContact CG1-CG 4.14Å; V108-L124 CarbonylContact C-O 3.46Å; V108-L124 VanDerWaalsContact CA-O 3.31Å; V108-L124 WeakPolarHBondContact CA-O 3.27Å; V108-V125 HydrophobicContact CG1-CG2 4.33Å; V108-V125 HydrophobicContact CG2-CG1 4.33Å; V108-V125 HydrophobicContact CG2-CG2 4.02Å
109Y98.4Very high98.1Very high80 Ų8028.6 Ų28.631%0.31416%0.158SC..EExtended strand (participates in β ladder)trans-102.7122.6173.3-59.5-84.9000109.1K99 N107 L124 T126K99-Y109 HydrophobicContact CD-CE1 3.84Å; K99-Y109 HydrophobicContact CG-CD1 4.28Å; K99-Y109 HydrophobicContact CG-CE1 4.07Å; N107-Y109 HydrophobicContact CB-CE2 3.93Å; Y109-L124 HydrophobicContact CD2-CD2 4.42Å; Y109-L124 PolarHBondContact N-O 3.04Å; Y109-L124 PolarHBondContact O-N 3.45Å; Y109-T126 HydrophobicContact CE2-CG2 4.43Å; Y109-T126 WeakPolarHBondContact CE2-OG1 3.36Å
110C98.9Very high98.1Very high0 Ų023.7 Ų23.70%014%0.137CC..EExtended strand (participates in β ladder)trans-80.9121.1179.4-56.20000109.4V94 S95 H96 G97 Y98 I121V94-C110 HydrophobicContact CB-CB 4.38Å; V94-C110 HydrophobicContact CG2-CB 4.22Å; S95-C110 WeakPolarHBondContact O-CB 3.49Å; H96-C110 CarbonylContact C-O 3.51Å; H96-C110 WeakPolarHBondContact CA-O 3.49Å; G97-C110 PolarHBondContact N-O 2.95Å; Y98-C110 WeakPolarHBondContact O-CB 3.27Å; Y98-C110 PolarHBondContact O-N 3.32Å; Y98-C110 PolarHBondContact O-SG 3.26Å; C110-I121 HydrophobicContact CB-CG2 3.88Å
111L98.9Very high98.1Very high19 Ų1923.7 Ų23.710%0.09914%0.137CC..EExtended strand (participates in β ladder)trans-110.3106178.2-54.1178.8000108.1T113 C122 L124 V136 V165 L166 L169L111-T113 PolarHBondContact O-N 3.03Å; L111-C122 HydrophobicContact CB-CB 4.17Å; L111-C122 PolarHBondContact N-O 3.34Å; L111-C122 PolarHBondContact O-N 3.11Å; L111-L124 HydrophobicContact CD1-CB 4.01Å; L111-L124 HydrophobicContact CG-CB 4.39Å; L111-V136 HydrophobicContact CD1-CG2 4.49Å; L111-V165 HydrophobicContact CB-CG1 4.06Å; L111-V165 HydrophobicContact CD1-CG1 4.23Å; L111-V165 HydrophobicContact CD2-CG1 4.48Å; L111-V165 HydrophobicContact CG-CG1 4.5Å; L111-L166 HydrophobicContact CD1-CD2 4.2Å; L111-L169 HydrophobicContact CD1-CD1 4.28Å; L111-L169 HydrophobicContact CD1-CD2 4.31Å
112A98.8Very high98.2Very high30 Ų3019.5 Ų19.525%0.24812%0.119CC..EExtended strand (participates in β ladder)trans-66.2126.9174.600000110.9H96 P114 I121H96-A112 HydrophobicContact CB-CB 3.74Å; H96-A112 PolarHBondContact ND1-N 3.41Å; A112-P114 VanDerWaalsContact C-CD 3.5Å; A112-I121 HydrophobicContact CB-CD1 4.07Å
113T98.8Very high98.2Very high1 Ų119.3 Ų19.31%0.00612%0.118CC..  trans-134.355.3-178.654.20000111.1L111 C115 H120 C122 T141 A161L111-T113 PolarHBondContact O-N 3.03Å; T113-C115 PolarHBondContact O-N 3.38Å; T113-H120 PolarHBondContact N-O 2.91Å; T113-H120 PolarHBondContact OG1-ND1 3.33Å; T113-H120 VanDerWaalsContact OG1-ND1 3.08Å; T113-C122 HydrophobicContact CG2-CB 4.34Å; T113-C122 PolarHBondContact OG1-SG 3.45Å; T113-C122 VanDerWaalsContact OG1-SG 3.35Å; T113-T141 HydrophobicContact CG2-CG2 4.14Å; T113-T141 PolarHBondContact OG1-OG1 2.83Å; T113-A161 HydrophobicContact CG2-CB 3.9Å
114P98.7Very high98.3Very high45 Ų4519.6 Ų19.629%0.29212%0.115SC..THydrogen-bonded Turntrans-59.3133-178.128.2-36.1000109.9A112 T117 T118 Q157A112-P114 VanDerWaalsContact C-CD 3.5Å; P114-T117 WeakPolarHBondContact CA-O 3.16Å; P114-T118 WeakPolarHBondContact CB-O 3.34Å; P114-Q157 WeakPolarHBondContact O-CB 3.33Å
115C98.7Very high98.5Very high1 Ų117 Ų171%0.00710%0.097CC..THydrogen-bonded Turntrans173.6-58.1164.9-179.80000108.8T113 T117 F150 E152 G153 T154 Q157 M158T113-C115 PolarHBondContact O-N 3.38Å; C115-T117 VanDerWaalsContact C-N 3.3Å; C115-T117 PolarHBondContact N-O 3.34Å; C115-T117 PolarHBondContact O-N 2.89Å; C115-F150 WeakPolarHBondContact SG-CD1 3.35Å; C115-F150 WeakPolarHBondContact SG-CG 3.42Å; C115-E152 CarbonylContact O-C 3.48Å; C115-E152 PolarHBondContact O-N 3.35Å; C115-G153 PolarHBondContact O-N 2.63Å; C115-G153 VanDerWaalsContact O-N 3.11Å; C115-T154 PolarHBondContact SG-O 3.17Å; C115-Q157 HydrophobicContact CB-CB 4.1Å; C115-M158 HydrophobicContact CB-CB 4.21Å; C115-M158 HydrophobicContact CB-CE 3.92Å
116H98.7Very high98.6Very high6 Ų616.8 Ų16.83%0.02810%0.097CC..SBendtrans-60.2-46.3175.417963.9000111H54 H56 D140 R149 F151H54-H116 AromaticContact CD2-CD2 3.74Å; H54-H116 AromaticContact CD2-NE2 3.87Å; H54-H116 AromaticContact NE2-CD2 3.67Å; H54-H116 AromaticContact NE2-NE2 3.48Å; H54-H116 PolarHBondContact NE2-NE2 2.64Å; H56-H116 AromaticContact CE1-CD2 3.85Å; H56-H116 AromaticContact CE1-CE1 3.6Å; H56-H116 AromaticContact CE1-NE2 3.09Å; H56-H116 PolarHBondContact CE1-NE2 2.77Å; H56-H116 AromaticContact ND1-CD2 3.93Å; H56-H116 AromaticContact ND1-CE1 3.89Å; H56-H116 AromaticContact ND1-NE2 3.06Å; H56-H116 PolarHBondContact ND1-NE2 2.73Å; H116-D140 WeakPolarHBondContact CD2-CB 3.4Å; H116-D140 WeakPolarHBondContact NE2-CB 3.36Å; H116-D140 IonicContact NE2-OD2 2.94Å; H116-R149 VanDerWaalsContact CA-O 3.25Å; H116-R149 WeakPolarHBondContact CA-O 3.22Å; H116-R149 PolarHBondContact ND1-O 3.25Å; H116-F151 AromaticContact CE1-CD2 3.5Å; H116-F151 VanDerWaalsContact CE1-CD2 3.5Å; H116-F151 WeakPolarHBondContact CE1-CD2 3.33Å; H116-F151 AromaticContact CE1-CE2 3.66Å; H116-F151 AromaticContact ND1-CD2 3.77Å; H116-F151 WeakPolarHBondContact O-CB 3.31Å
117T98.7Very high98.5Very high0 Ų018.6 Ų18.60%011%0.106CC..SBendtrans-131.5160.3159.2620000108.6H54 H55 P114 C115 G119 H120 E152H54-T117 HydrophobicContact CB-CG2 4.1Å; H54-T117 VanDerWaalsContact CB-OG1 3.26Å; H54-T117 WeakPolarHBondContact CB-OG1 3.27Å; H55-T117 WeakPolarHBondContact CE1-CG2 3.47Å; P114-T117 WeakPolarHBondContact CA-O 3.16Å; C115-T117 VanDerWaalsContact C-N 3.3Å; C115-T117 PolarHBondContact N-O 3.34Å; C115-T117 PolarHBondContact O-N 2.89Å; T117-G119 VanDerWaalsContact C-N 3.27Å; T117-G119 PolarHBondContact O-N 3.34Å; T117-H120 WeakPolarHBondContact OG1-CB 3.36Å; T117-H120 PolarHBondContact OG1-N 3.32Å; T117-E152 VanDerWaalsContact CA-OE2 3.27Å; T117-E152 WeakPolarHBondContact CA-OE2 3.15Å; T117-E152 WeakPolarHBondContact CB-OE2 3.21Å
118T98.4Very high98.2Very high80 Ų8021.8 Ų21.849%0.49112%0.121SC..THydrogen-bonded Turntrans-67.4-27.8179.649.30000113.2R86 P114 E152R86-T118 PolarHBondContact NH2-OG1 3.28Å; P114-T118 WeakPolarHBondContact CB-O 3.34Å; T118-E152 HydrophobicContact CG2-CB 3.83Å; T118-E152 WeakPolarHBondContact CG2-O 3.36Å; T118-E152 PolarHBondContact N-OE2 3.05Å; T118-E152 PolarHBondContact OG1-OE2 3.35Å
119G98.2Very high97.6Very high10 Ų1030.1 Ų30.110%0.10317%0.165CC..THydrogen-bonded Turntrans-102.716.9-178.900000114.6G83 T117 I121G83-G119 CarbonylContact C-O 3.53Å; G83-G119 WeakPolarHBondContact CA-O 3.37Å; T117-G119 VanDerWaalsContact C-N 3.27Å; T117-G119 PolarHBondContact O-N 3.34Å; G119-I121 PolarHBondContact O-N 3.12Å
120H98.8Very high96.9Very high1 Ų128.3 Ų28.31%0.00516%0.164CC..  trans-64.7131.5-175.2-164.5-60.9000112.3T53 H54 T113 T117 T138 D140 T141T53-H120 CarbonylContact O-C 3.53Å; T53-H120 WeakPolarHBondContact O-CA 3.39Å; H54-H120 HydrophobicContact CB-CB 4.42Å; H54-H120 AromaticContact CG-CD2 3.81Å; H54-H120 AromaticContact ND1-CD2 3.86Å; H54-H120 AromaticContact ND1-NE2 3.79Å; T113-H120 PolarHBondContact N-O 2.91Å; T113-H120 PolarHBondContact OG1-ND1 3.33Å; T113-H120 VanDerWaalsContact OG1-ND1 3.08Å; T117-H120 WeakPolarHBondContact OG1-CB 3.36Å; T117-H120 PolarHBondContact OG1-N 3.32Å; H120-T138 PolarHBondContact CE1-O 2.83Å; H120-T138 PolarHBondContact NE2-O 2.94Å; H120-D140 PolarHBondContact NE2-N 2.9Å; H120-D140 VanDerWaalsContact NE2-N 3.1Å; H120-T141 PolarHBondContact CD2-OG1 3.35Å; H120-T141 PolarHBondContact CE1-OG1 3.19Å; H120-T141 VanDerWaalsContact CG-OG1 3.22Å; H120-T141 PolarHBondContact ND1-OG1 2.87Å; H120-T141 PolarHBondContact NE2-N 3.08Å; H120-T141 PolarHBondContact NE2-OG1 2.83Å
121I98.9Very high96.1Very high4 Ų435.5 Ų35.52%0.02121%0.208CC..EExtended strand (participates in β ladder)trans-122127.5175.9-56.9-62.6000109.9T53 V94 C110 A112 G119 Y123T53-I121 WeakPolarHBondContact CA-O 3.48Å; T53-I121 WeakPolarHBondContact CB-O 3.48Å; T53-I121 PolarHBondContact O-N 3.46Å; V94-I121 HydrophobicContact CG2-CD1 4.46Å; V94-I121 HydrophobicContact CG2-CG1 4.04Å; V94-I121 HydrophobicContact CG2-CG2 4.34Å; C110-I121 HydrophobicContact CB-CG2 3.88Å; A112-I121 HydrophobicContact CB-CD1 4.07Å; G119-I121 PolarHBondContact O-N 3.12Å; I121-Y123 HydrophobicContact CB-CE1 4.49Å; I121-Y123 HydrophobicContact CB-CE2 4.39Å; I121-Y123 HydrophobicContact CG2-CD1 3.98Å; I121-Y123 HydrophobicContact CG2-CD2 4.49Å; I121-Y123 HydrophobicContact CG2-CE1 3.62Å; I121-Y123 HydrophobicContact CG2-CE2 4.16Å; I121-Y123 HydrophobicContact CG2-CG 4.41Å
122C98.9Very high95.2Very high0 Ų041.1 Ų41.10%023%0.232CC..EExtended strand (participates in β ladder)trans-89.7139.8161.1-65.50000109.6L111 T113 V136 F137 L166L111-C122 HydrophobicContact CB-CB 4.17Å; L111-C122 PolarHBondContact N-O 3.34Å; L111-C122 PolarHBondContact O-N 3.11Å; T113-C122 HydrophobicContact CG2-CB 4.34Å; T113-C122 PolarHBondContact OG1-SG 3.45Å; T113-C122 VanDerWaalsContact OG1-SG 3.35Å; C122-V136 HydrophobicContact CB-CG2 4.07Å; C122-F137 CarbonylContact C-O 3.44Å; C122-F137 WeakPolarHBondContact CA-O 3.26Å; C122-L166 HydrophobicContact CB-CD2 4.29Å
123Y98.9Very high94.7Very high0 Ų043.8 Ų43.80%024%0.239CC..EExtended strand (participates in β ladder)trans-108.1108.3-179.6-63.7-76.4000110.8L51 T52 T53 Y81 V94 I100 V108 I121 V136 F137L51-Y123 HydrophobicContact CB-CD1 4.39Å; L51-Y123 HydrophobicContact CB-CD2 3.89Å; L51-Y123 HydrophobicContact CB-CE1 4.29Å; L51-Y123 HydrophobicContact CB-CE2 3.79Å; L51-Y123 HydrophobicContact CB-CG 4.2Å; L51-Y123 HydrophobicContact CD1-CD1 4.44Å; L51-Y123 HydrophobicContact CD1-CG 4.29Å; L51-Y123 HydrophobicContact CD2-CD1 4.35Å; L51-Y123 HydrophobicContact CD2-CE1 4.21Å; T52-Y123 WeakPolarHBondContact O-CE2 3.36Å; T52-Y123 PolarHBondContact O-OH 3.43Å; T53-Y123 HydrophobicContact CG2-CD2 4.1Å; T53-Y123 HydrophobicContact CG2-CE2 4.11Å; Y81-Y123 PolarHBondContact O-OH 3.15Å; V94-Y123 HydrophobicContact CG2-CE1 4.41Å; I100-Y123 HydrophobicContact CD1-CE1 4.35Å; V108-Y123 HydrophobicContact CG1-CD1 3.68Å; V108-Y123 HydrophobicContact CG1-CG 4.14Å; I121-Y123 HydrophobicContact CB-CE1 4.49Å; I121-Y123 HydrophobicContact CB-CE2 4.39Å; I121-Y123 HydrophobicContact CG2-CD1 3.98Å; I121-Y123 HydrophobicContact CG2-CD2 4.49Å; I121-Y123 HydrophobicContact CG2-CE1 3.62Å; I121-Y123 HydrophobicContact CG2-CE2 4.16Å; I121-Y123 HydrophobicContact CG2-CG 4.41Å; Y123-V136 WeakPolarHBondContact O-CA 3.49Å; Y123-F137 PolarHBondContact N-O 3.06Å; Y123-F137 PolarHBondContact O-N 2.94Å
124L98.8Very high94.6Very high23 Ų2344.4 Ų44.412%0.1225%0.246CC..EExtended strand (participates in β ladder)trans-88.5115.9174.1172.368000110.2V108 Y109 L111 T126 A135 V136 L169 T173V108-L124 CarbonylContact C-O 3.46Å; V108-L124 VanDerWaalsContact CA-O 3.31Å; V108-L124 WeakPolarHBondContact CA-O 3.27Å; Y109-L124 HydrophobicContact CD2-CD2 4.42Å; Y109-L124 PolarHBondContact N-O 3.04Å; Y109-L124 PolarHBondContact O-N 3.45Å; L111-L124 HydrophobicContact CD1-CB 4.01Å; L111-L124 HydrophobicContact CG-CB 4.39Å; L124-T126 HydrophobicContact CG-CG2 4.44Å; L124-A135 CarbonylContact C-O 3.57Å; L124-V136 HydrophobicContact CD1-CB 4.29Å; L124-L169 HydrophobicContact CD1-CD1 4.37Å; L124-L169 HydrophobicContact CD1-CD2 4.44Å; L124-L169 HydrophobicContact CD2-CD2 3.74Å; L124-T173 HydrophobicContact CD1-CG2 3.89Å
125V98.6Very high94.6Very high0 Ų042.2 Ų42.20%023%0.232CC..EExtended strand (participates in β ladder)trans-104.9130.8179.8-1660000110.7M1 V17 L106 N107 V108 G134 A135 F137M1-V125 HydrophobicContact SD-CB 3.84Å; M1-V125 HydrophobicContact SD-CG1 3.56Å; M1-V125 VanDerWaalsContact SD-CG1 3.56Å; V17-V125 HydrophobicContact CG1-CG1 4.13Å; V17-V125 HydrophobicContact CG1-CG2 4.46Å; L106-V125 HydrophobicContact CB-CG1 4.19Å; L106-V125 HydrophobicContact CD1-CG1 4.36Å; N107-V125 CarbonylContact O-C 3.56Å; N107-V125 WeakPolarHBondContact O-CA 3.47Å; V108-V125 HydrophobicContact CG1-CG2 4.33Å; V108-V125 HydrophobicContact CG2-CG1 4.33Å; V108-V125 HydrophobicContact CG2-CG2 4.02Å; V125-G134 VanDerWaalsContact O-CA 3.29Å; V125-G134 WeakPolarHBondContact O-CA 3.34Å; V125-A135 PolarHBondContact N-O 3.08Å; V125-A135 PolarHBondContact O-N 3.02Å; V125-F137 HydrophobicContact CB-CE2 4.35Å; V125-F137 HydrophobicContact CG2-CD2 3.82Å; V125-F137 HydrophobicContact CG2-CE2 3.57Å
126T97.3Very high94.6Very high43 Ų4342.2 Ų42.226%0.26423%0.231SC..EExtended strand (participates in β ladder)trans-130.6152.8176.158.90000109.8L106 N107 Y109 L124L106-T126 WeakPolarHBondContact CA-O 3.46Å; N107-T126 PolarHBondContact N-O 3.4Å; N107-T126 PolarHBondContact O-N 3.13Å; N107-T126 PolarHBondContact O-OG1 3.31Å; Y109-T126 HydrophobicContact CE2-CG2 4.43Å; Y109-T126 WeakPolarHBondContact CE2-OG1 3.36Å; L124-T126 HydrophobicContact CG-CG2 4.44Å
127E96.3Very high94.6Very high39 Ų3942 Ų4218%0.18223%0.23CC..EExtended strand (participates in β ladder)trans-106.8129.8176.5-177170.6-134.400109.8M1 N105 L106 S130 K132M1-E127 HydrophobicContact CB-CB 4.48Å; M1-E127 PolarHBondContact N-OE1 3.2Å; M1-E127 PolarHBondContact N-OE2 2.84Å; N105-E127 HydrophobicContact CB-CG 4.3Å; L106-E127 HydrophobicContact CD2-CB 3.73Å; L106-E127 HydrophobicContact CD2-CG 3.92Å; E127-S130 VanDerWaalsContact O-CB 3.24Å; E127-S130 WeakPolarHBondContact O-CB 3.49Å; E127-S130 PolarHBondContact O-N 3.1Å; E127-S130 PolarHBondContact OE2-OG 2.9Å; E127-K132 IonicContact OE2-NZ 3.73Å
128E91.9Very high94.6Very high75 Ų7542 Ų4235%0.3523%0.23SC..THydrogen-bonded Turntrans-60.9141.9179.1-73179.2-179.200112.2K101 N105 N107 S130K101-E128 IonicContact NZ-OE1 3.67Å; K101-E128 PolarHBondContact NZ-OE1 3.46Å; K101-E128 IonicContact NZ-OE2 2.86Å; K101-E128 PolarHBondContact NZ-OE2 2.89Å; N105-E128 PolarHBondContact O-N 3.04Å; N107-E128 WeakPolarHBondContact ND2-CG 3.47Å; N107-E128 PolarHBondContact ND2-OE1 3.23Å; N107-E128 PolarHBondContact OD1-OE1 3.04Å; E128-S130 PolarHBondContact O-N 2.97Å
129N85.9Confident94.6Very high176 Ų17638.3 Ų38.394%0.94121%0.208SC*.THydrogen-bonded Turntrans52.426.2179.2-54.9-46000113.7
130S84.4Confident94.6Very high41 Ų4138.3 Ų38.329%0.28721%0.206SC..  trans-106.9138.4-177.7-165.10000110.5E127 E128 K132E127-S130 VanDerWaalsContact O-CB 3.24Å; E127-S130 WeakPolarHBondContact O-CB 3.49Å; E127-S130 PolarHBondContact O-N 3.1Å; E127-S130 PolarHBondContact OE2-OG 2.9Å; E128-S130 PolarHBondContact O-N 2.97Å; S130-K132 VanDerWaalsContact OG-CB 3.29Å; S130-K132 WeakPolarHBondContact OG-CB 3.21Å; S130-K132 WeakPolarHBondContact OG-CG 3.46Å; S130-K132 PolarHBondContact OG-N 2.98Å
131T81.9Confident94.6Very high152 Ų15238.2 Ų38.293%0.93321%0.206SC*.  trans-84.5-2.9166.455.30000112
132K80.2Confident94.6Very high137 Ų13738 Ų3860%0.59621%0.205SC*.SBendtrans-67.6148.6178.9-65.7180-176.2170.10111.1E127 S130E127-K132 IonicContact OE2-NZ 3.73Å; S130-K132 VanDerWaalsContact OG-CB 3.29Å; S130-K132 WeakPolarHBondContact OG-CB 3.21Å; S130-K132 WeakPolarHBondContact OG-CG 3.46Å; S130-K132 PolarHBondContact OG-N 2.98Å
133E87.2Confident94.6Very high85 Ų8538.5 Ų38.540%0.39721%0.207SC..PPolyproline II helixtrans-60.5139.7173.3-57.9169162.100110.9T172 K174E133-T172 WeakPolarHBondContact CB-O 3.3Å; E133-T172 WeakPolarHBondContact OE1-CB 3.31Å; E133-K174 VanDerWaalsContact OE2-CE 3.24Å; E133-K174 WeakPolarHBondContact OE2-CE 3.48Å
134G96.6Very high94.6Very high14 Ų1438.6 Ų38.614%0.14421%0.207CC..PPolyproline II helixtrans-69167.7168.900000111.9V125 T173 K174V125-G134 VanDerWaalsContact O-CA 3.29Å; V125-G134 WeakPolarHBondContact O-CA 3.34Å; G134-T173 WeakPolarHBondContact O-CA 3.35Å; G134-K174 PolarHBondContact O-N 3.48Å
135A98.6Very high94.6Very high0 Ų037.5 Ų37.50%020%0.202CC..EExtended strand (participates in β ladder)trans-129.3137.117400000109.7M1 L124 V125 F137 K174 Y176M1-A135 HydrophobicContact CE-CB 3.63Å; M1-A135 HydrophobicContact SD-CB 4.27Å; L124-A135 CarbonylContact C-O 3.57Å; V125-A135 PolarHBondContact N-O 3.08Å; V125-A135 PolarHBondContact O-N 3.02Å; A135-F137 HydrophobicContact CB-CE2 4.2Å; A135-F137 HydrophobicContact CB-CZ 4.44Å; A135-K174 CarbonylContact C-O 3.5Å; A135-K174 WeakPolarHBondContact CA-O 3.4Å; A135-K174 HydrophobicContact CB-CB 4.25Å; A135-Y176 HydrophobicContact CB-CD2 3.96Å; A135-Y176 HydrophobicContact CB-CE2 3.73Å
136V98.9Very high94.6Very high0 Ų037.5 Ų37.50%020%0.202CC..EExtended strand (participates in β ladder)trans-113.3126.7172.164.70000109.9L111 C122 Y123 L124 T138 L166 L169 T173 K174 V175 Y176 I221L111-V136 HydrophobicContact CD1-CG2 4.49Å; C122-V136 HydrophobicContact CB-CG2 4.07Å; Y123-V136 WeakPolarHBondContact O-CA 3.49Å; L124-V136 HydrophobicContact CD1-CB 4.29Å; V136-T138 HydrophobicContact CB-CG2 4.38Å; V136-T138 HydrophobicContact CG1-CG2 3.86Å; V136-T138 HydrophobicContact CG2-CG2 3.86Å; V136-L166 HydrophobicContact CG2-CD2 4.04Å; V136-L169 HydrophobicContact CB-CD1 4.1Å; V136-L169 HydrophobicContact CG1-CD1 4.08Å; V136-L169 HydrophobicContact CG2-CD1 4.21Å; V136-T173 HydrophobicContact CB-CG2 4.24Å; V136-T173 HydrophobicContact CG1-CG2 4.07Å; V136-K174 PolarHBondContact N-O 2.98Å; V136-V175 HydrophobicContact CG1-CG2 4Å; V136-Y176 PolarHBondContact O-N 2.95Å; V136-I221 HydrophobicContact CG1-CD1 4.33Å
137F98.9Very high94.7Very high1 Ų135.6 Ų35.60%0.00419%0.19CC..EExtended strand (participates in β ladder)trans-96.5116.2173.4-59.9-88.5000108.2V3 Y15 V17 V28 C122 Y123 V125 A135 Y176V3-F137 HydrophobicContact CG1-CE1 3.89Å; V3-F137 HydrophobicContact CG1-CZ 3.9Å; V3-F137 HydrophobicContact CG2-CZ 3.9Å; Y15-F137 HydrophobicContact CD1-CE1 4.17Å; Y15-F137 AromaticContact CD2-CD1 3.5Å; Y15-F137 HydrophobicContact CD2-CD1 3.5Å; Y15-F137 VanDerWaalsContact CD2-CD1 3.5Å; Y15-F137 AromaticContact CD2-CE1 3.84Å; Y15-F137 HydrophobicContact CD2-CE1 3.84Å; Y15-F137 HydrophobicContact CE2-CD1 4.08Å; Y15-F137 AromaticContact CG-CD1 3.77Å; Y15-F137 HydrophobicContact CG-CD1 3.77Å; Y15-F137 AromaticContact CG-CE1 3.57Å; Y15-F137 HydrophobicContact CG-CE1 3.57Å; V17-F137 HydrophobicContact CG1-CE2 4.48Å; V17-F137 HydrophobicContact CG2-CD2 4.46Å; V17-F137 HydrophobicContact CG2-CE1 3.92Å; V17-F137 HydrophobicContact CG2-CE2 3.61Å; V17-F137 HydrophobicContact CG2-CZ 3.29Å; V28-F137 HydrophobicContact CB-CD1 4.31Å; V28-F137 HydrophobicContact CG1-CB 4.03Å; V28-F137 HydrophobicContact CG1-CD1 4.36Å; V28-F137 HydrophobicContact CG1-CG 4.38Å; V28-F137 HydrophobicContact CG2-CB 4.24Å; V28-F137 HydrophobicContact CG2-CD1 3.83Å; V28-F137 HydrophobicContact CG2-CD2 4.24Å; V28-F137 HydrophobicContact CG2-CE1 4.29Å; V28-F137 HydrophobicContact CG2-CG 3.81Å; C122-F137 CarbonylContact C-O 3.44Å; C122-F137 WeakPolarHBondContact CA-O 3.26Å; Y123-F137 PolarHBondContact N-O 3.06Å; Y123-F137 PolarHBondContact O-N 2.94Å; V125-F137 HydrophobicContact CB-CE2 4.35Å; V125-F137 HydrophobicContact CG2-CD2 3.82Å; V125-F137 HydrophobicContact CG2-CE2 3.57Å; A135-F137 HydrophobicContact CB-CE2 4.2Å; A135-F137 HydrophobicContact CB-CZ 4.44Å; F137-Y176 CarbonylContact C-O 3.55Å; F137-Y176 WeakPolarHBondContact CA-O 3.5Å; F137-Y176 HydrophobicContact CD1-CD2 4.37Å; F137-Y176 HydrophobicContact CD1-CG 4.09Å; F137-Y176 HydrophobicContact CE1-CD1 4.38Å; F137-Y176 AromaticContact CE1-CD2 3.86Å; F137-Y176 HydrophobicContact CE1-CD2 3.86Å; F137-Y176 AromaticContact CE1-CG 3.74Å; F137-Y176 HydrophobicContact CE1-CG 3.74Å; F137-Y176 HydrophobicContact CZ-CD2 4.06Å; F137-Y176 HydrophobicContact CZ-CE2 4.49Å; F137-Y176 HydrophobicContact CZ-CG 4.39Å
138T98.9Very high94.8Very high0 Ų033.7 Ų33.70%018%0.181CC..  trans-109.6-3.9-159.5480000114.2H120 V136 D140 T141 L142 L166 V175 Y176 C177H120-T138 PolarHBondContact CE1-O 2.83Å; H120-T138 PolarHBondContact NE2-O 2.94Å; V136-T138 HydrophobicContact CB-CG2 4.38Å; V136-T138 HydrophobicContact CG1-CG2 3.86Å; V136-T138 HydrophobicContact CG2-CG2 3.86Å; T138-D140 PolarHBondContact O-N 2.93Å; T138-D140 VanDerWaalsContact O-N 3.13Å; T138-T141 PolarHBondContact O-N 2.55Å; T138-L142 HydrophobicContact CG2-CB 4.09Å; T138-L142 HydrophobicContact CG2-CD2 4.31Å; T138-L142 PolarHBondContact OG1-O 3.41Å; T138-L166 HydrophobicContact CG2-CD1 4.35Å; T138-V175 HydrophobicContact CG2-CG1 4.11Å; T138-Y176 PolarHBondContact N-O 3.24Å; T138-Y176 PolarHBondContact OG1-O 3.09Å; T138-C177 WeakPolarHBondContact OG1-CA 3.39Å
139G98.8Very high95.1Very high3 Ų335.7 Ų35.73%0.03119%0.185CC..THydrogen-bonded Turntrans45.3-123-17300000109.4G178G139-G178 PolarHBondContact O-N 3.11Å
140D98.8Very high95.7Very high10 Ų1029.1 Ų29.15%0.05315%0.149CC..THydrogen-bonded Turntrans-107.110.4-175.6-78.422.2000112.8H59 H116 H120 T138 F143 G148 H179H59-D140 IonicContact CE1-OD1 3.79Å; H59-D140 PolarHBondContact CE1-OD1 2.92Å; H59-D140 IonicContact NE2-OD1 3.34Å; H59-D140 PolarHBondContact NE2-OD1 3.44Å; H59-D140 IonicContact NE2-OD2 3.81Å; H116-D140 WeakPolarHBondContact CD2-CB 3.4Å; H116-D140 WeakPolarHBondContact NE2-CB 3.36Å; H116-D140 IonicContact NE2-OD2 2.94Å; H120-D140 PolarHBondContact NE2-N 2.9Å; H120-D140 VanDerWaalsContact NE2-N 3.1Å; T138-D140 PolarHBondContact O-N 2.93Å; T138-D140 VanDerWaalsContact O-N 3.13Å; D140-F143 HydrophobicContact CB-CE1 4.38Å; D140-F143 HydrophobicContact CB-CZ 3.8Å; D140-F143 VanDerWaalsContact CG-CZ 3.4Å; D140-F143 WeakPolarHBondContact OD1-CE1 3.38Å; D140-F143 WeakPolarHBondContact OD1-CZ 3.31Å; D140-G148 WeakPolarHBondContact O-CA 3.48Å; D140-G148 PolarHBondContact O-N 3.15Å; D140-H179 IonicContact OD1-CD2 2.89Å; D140-H179 PolarHBondContact OD1-CD2 3.3Å; D140-H179 VanDerWaalsContact OD1-CD2 3.23Å; D140-H179 IonicContact OD1-NE2 3.55Å; D140-H179 IonicContact OD2-CD2 3.11Å; D140-H179 IonicContact OD2-NE2 3.69Å; D140-H179 PolarHBondContact OD2-NE2 3.23Å
141T98.9Very high96.4Very high0 Ų032.9 Ų32.90%016%0.16CC..THydrogen-bonded Turntrans-71-57.6171.1-680000110.6T113 H120 T138 C147 G148 M158 A161 L162 L166T113-T141 HydrophobicContact CG2-CG2 4.14Å; T113-T141 PolarHBondContact OG1-OG1 2.83Å; H120-T141 PolarHBondContact CD2-OG1 3.35Å; H120-T141 PolarHBondContact CE1-OG1 3.19Å; H120-T141 VanDerWaalsContact CG-OG1 3.22Å; H120-T141 PolarHBondContact ND1-OG1 2.87Å; H120-T141 PolarHBondContact NE2-N 3.08Å; H120-T141 PolarHBondContact NE2-OG1 2.83Å; T138-T141 PolarHBondContact O-N 2.55Å; T141-C147 WeakPolarHBondContact O-CA 3.18Å; T141-C147 WeakPolarHBondContact O-CB 3.48Å; T141-G148 PolarHBondContact O-N 3.27Å; T141-G148 VanDerWaalsContact O-N 3.11Å; T141-M158 HydrophobicContact CG2-SD 4.27Å; T141-A161 HydrophobicContact CG2-CB 3.97Å; T141-L162 HydrophobicContact CG2-CD2 3.94Å; T141-L166 HydrophobicContact CG2-CD1 4.16Å
142L98.9Very high97.2Very high0 Ų028.5 Ų28.50%013%0.129CC..EExtended strand (participates in β ladder)trans-117.2121.8-178.3173.362.9000108.5T138 L162 L166 V175 C177 I221 E224 N228 M231T138-L142 HydrophobicContact CG2-CB 4.09Å; T138-L142 HydrophobicContact CG2-CD2 4.31Å; T138-L142 PolarHBondContact OG1-O 3.41Å; L142-L162 HydrophobicContact CB-CD2 3.93Å; L142-L162 HydrophobicContact CD1-CD2 4.17Å; L142-L166 HydrophobicContact CB-CD1 3.77Å; L142-L166 HydrophobicContact CD2-CD1 3.9Å; L142-L166 HydrophobicContact CG-CD1 4.47Å; L142-V175 HydrophobicContact CD2-CG1 3.99Å; L142-V175 HydrophobicContact CD2-CG2 4.36Å; L142-V175 HydrophobicContact CG-CG1 4.31Å; L142-C177 WeakPolarHBondContact O-CB 3.27Å; L142-I221 HydrophobicContact CD2-CD1 4.35Å; L142-E224 HydrophobicContact CD1-CG 4.33Å; L142-E224 HydrophobicContact CD2-CG 4.27Å; L142-N228 VanDerWaalsContact CD1-ND2 3.34Å; L142-N228 WeakPolarHBondContact CD1-ND2 3.24Å; L142-M231 HydrophobicContact CD1-CG 4.27Å; L142-M231 HydrophobicContact CD1-SD 3.83Å; L142-M231 HydrophobicContact CD2-SD 4.1Å
143F98.9Very high98.1Very high10 Ų1023 Ų234%0.04411%0.111CC..EExtended strand (participates in β ladder)trans-102.7157.2166.3-64.5-62.1000109.2D140 G145 G146 C147 C177 H179 Y181 N185 N228D140-F143 HydrophobicContact CB-CE1 4.38Å; D140-F143 HydrophobicContact CB-CZ 3.8Å; D140-F143 VanDerWaalsContact CG-CZ 3.4Å; D140-F143 WeakPolarHBondContact OD1-CE1 3.38Å; D140-F143 WeakPolarHBondContact OD1-CZ 3.31Å; F143-G145 PolarHBondContact O-N 3.5Å; F143-G146 PolarHBondContact N-O 2.8Å; F143-G146 VanDerWaalsContact N-O 3.07Å; F143-G146 PolarHBondContact O-N 3.09Å; F143-C147 WeakPolarHBondContact CD2-O 3.48Å; F143-C177 HydrophobicContact CD1-CB 3.93Å; F143-H179 HydrophobicContact CD1-CB 4.44Å; F143-H179 HydrophobicContact CE1-CB 3.9Å; F143-H179 AromaticContact CE1-CD2 3.74Å; F143-H179 AromaticContact CZ-CD2 3.94Å; F143-Y181 HydrophobicContact CD1-CD2 4.47Å; F143-Y181 HydrophobicContact CD2-CD2 4.4Å; F143-Y181 HydrophobicContact CE1-CD2 4.27Å; F143-Y181 HydrophobicContact CE2-CD2 4.17Å; F143-Y181 HydrophobicContact CE2-CE2 4.48Å; F143-Y181 HydrophobicContact CZ-CD2 4.1Å; F143-Y181 HydrophobicContact CZ-CE2 4.16Å; F143-N185 VanDerWaalsContact CB-ND2 3.26Å; F143-N185 WeakPolarHBondContact CB-ND2 3.45Å; F143-N228 PolarHBondContact O-ND2 3.48Å
144L98.9Very high98.6Very high1 Ų121.9 Ų21.91%0.00511%0.11CC..THydrogen-bonded Turntrans-60.7116.9169.2-54.2-173.1000109.4G146 V175 T182 N185 S216 V217 E224L144-G146 VanDerWaalsContact C-N 3.29Å; L144-G146 PolarHBondContact O-N 2.86Å; L144-V175 HydrophobicContact CD2-CB 3.96Å; L144-V175 HydrophobicContact CD2-CG1 3.81Å; L144-T182 HydrophobicContact CB-CG2 3.67Å; L144-T182 WeakPolarHBondContact CB-OG1 3.44Å; L144-T182 HydrophobicContact CD1-CG2 4.37Å; L144-N185 VanDerWaalsContact O-CB 3.25Å; L144-N185 WeakPolarHBondContact O-CB 3.5Å; L144-N185 PolarHBondContact O-ND2 3.16Å; L144-N185 VanDerWaalsContact O-ND2 3.09Å; L144-S216 WeakPolarHBondContact CD1-O 3.3Å; L144-V217 HydrophobicContact CD1-CG1 3.86Å; L144-V217 HydrophobicContact CG-CG1 4.32Å; L144-E224 WeakPolarHBondContact CA-OE1 3.4Å; L144-E224 WeakPolarHBondContact CD2-OE1 3.46Å
145G98.8Very high98.7Very high0 Ų021.5 Ų21.50%011%0.106CC..THydrogen-bonded Turntrans72.29.1-175.200000116F143 N185 E224 N228F143-G145 PolarHBondContact O-N 3.5Å; G145-N185 WeakPolarHBondContact O-CB 3.05Å; G145-E224 PolarHBondContact N-OE2 3.35Å; G145-N228 VanDerWaalsContact C-CG 3.48Å
146G98.7Very high98.7Very high0 Ų026.4 Ų26.40%013%0.129CC..EExtended strand (participates in β ladder)trans-152.4-172.1-176.700000114.5F143 L144 N228F143-G146 PolarHBondContact N-O 2.8Å; F143-G146 VanDerWaalsContact N-O 3.07Å; F143-G146 PolarHBondContact O-N 3.09Å; L144-G146 VanDerWaalsContact C-N 3.29Å; L144-G146 PolarHBondContact O-N 2.86Å; G146-N228 PolarHBondContact N-ND2 3.24Å; G146-N228 PolarHBondContact O-ND2 2.97Å
147C98.8Very high98.7Very high3 Ų329.8 Ų29.82%0.0215%0.145CC..EExtended strand (participates in β ladder)trans-141.9171.3169.571.80000110.7T141 F143 M158 L162 F230 R255T141-C147 WeakPolarHBondContact O-CA 3.18Å; T141-C147 WeakPolarHBondContact O-CB 3.48Å; F143-C147 WeakPolarHBondContact CD2-O 3.48Å; C147-M158 HydrophobicContact CB-CE 4.19Å; C147-M158 HydrophobicContact CB-CG 4.48Å; C147-M158 HydrophobicContact CB-SD 4.05Å; C147-L162 HydrophobicContact CB-CD1 3.79Å; C147-F230 HydrophobicContact CB-CB 4.18Å; C147-F230 HydrophobicContact CB-CD1 4.46Å; C147-F230 HydrophobicContact CB-CD2 4.33Å; C147-F230 HydrophobicContact CB-CG 4.08Å; C147-F230 WeakPolarHBondContact SG-CD1 3.31Å; C147-F230 VanDerWaalsContact SG-CE1 3.57Å; C147-F230 VanDerWaalsContact SG-CG 3.51Å; C147-R255 PolarHBondContact O-NH1 3.07Å
148G98.5Very high98.7Very high0 Ų029.8 Ų29.80%014%0.144CC..  trans-64.9157.3172.800000113.7D140 T141 F150 R255D140-G148 WeakPolarHBondContact O-CA 3.48Å; D140-G148 PolarHBondContact O-N 3.15Å; T141-G148 PolarHBondContact O-N 3.27Å; T141-G148 VanDerWaalsContact O-N 3.11Å; G148-F150 WeakPolarHBondContact O-CD1 3.42Å; G148-F150 WeakPolarHBondContact O-CE1 3.32Å; G148-R255 WeakPolarHBondContact O-CD 3.46Å
149R98.6Very high98.7Very high116 Ų11631.1 Ų31.144%0.43815%0.15SC..  trans-64.8147.4163.1-69.7-173.7170171.52.5110H116 F151 D259H116-R149 VanDerWaalsContact CA-O 3.25Å; H116-R149 WeakPolarHBondContact CA-O 3.22Å; H116-R149 PolarHBondContact ND1-O 3.25Å; R149-F151 HydrophobicContact CB-CD1 4.18Å; R149-F151 HydrophobicContact CB-CD2 4.08Å; R149-F151 HydrophobicContact CB-CE1 3.97Å; R149-F151 HydrophobicContact CB-CE2 3.89Å; R149-F151 HydrophobicContact CB-CG 4.24Å; R149-F151 HydrophobicContact CB-CZ 3.85Å; R149-F151 VanDerWaalsContact CD-CZ 3.4Å; R149-F151 HydrophobicContact CG-CE1 4.48Å; R149-F151 HydrophobicContact CG-CZ 4.21Å; R149-F151 PolarHBondContact O-N 3.25Å; R149-D259 WeakPolarHBondContact CG-OD1 3.25Å; R149-D259 IonicContact NE-OD1 2.97Å; R149-D259 PolarHBondContact NE-OD1 3.31Å
150F98.5Very high98.7Very high39 Ų3936.7 Ų36.717%0.17117%0.174CC..  trans-87.457.5-177.5-51.6-14000110.7C115 G148 E152 A155 M158 M251 R255C115-F150 WeakPolarHBondContact SG-CD1 3.35Å; C115-F150 WeakPolarHBondContact SG-CG 3.42Å; G148-F150 WeakPolarHBondContact O-CD1 3.42Å; G148-F150 WeakPolarHBondContact O-CE1 3.32Å; F150-E152 VanDerWaalsContact C-N 3.29Å; F150-E152 PolarHBondContact O-N 3.09Å; F150-A155 HydrophobicContact CD2-CB 4.49Å; F150-A155 HydrophobicContact CE2-CB 3.93Å; F150-M158 HydrophobicContact CD1-CB 4.16Å; F150-M158 HydrophobicContact CD1-CE 3.75Å; F150-M158 HydrophobicContact CD1-CG 4.37Å; F150-M158 HydrophobicContact CE1-CB 3.56Å; F150-M158 HydrophobicContact CE1-CE 3.58Å; F150-M158 HydrophobicContact CE1-CG 3.48Å; F150-M158 VanDerWaalsContact CE1-CG 3.48Å; F150-M158 HydrophobicContact CE1-SD 4.36Å; F150-M158 HydrophobicContact CE2-CB 4.41Å; F150-M158 HydrophobicContact CZ-CB 3.69Å; F150-M158 HydrophobicContact CZ-CG 3.82Å; F150-M251 HydrophobicContact CE2-CG 4.22Å; F150-M251 HydrophobicContact CZ-CG 3.83Å; F150-M251 HydrophobicContact CZ-SD 3.98Å; F150-R255 HydrophobicContact CD1-CG 4Å; F150-R255 HydrophobicContact CD2-CB 4.46Å; F150-R255 HydrophobicContact CD2-CG 3.97Å; F150-R255 HydrophobicContact CE1-CB 4.23Å; F150-R255 HydrophobicContact CE1-CG 3.63Å; F150-R255 HydrophobicContact CE2-CB 3.72Å; F150-R255 HydrophobicContact CE2-CG 3.65Å; F150-R255 HydrophobicContact CG-CG 4.14Å; F150-R255 HydrophobicContact CZ-CB 3.58Å; F150-R255 HydrophobicContact CZ-CG 3.46Å; F150-R255 VanDerWaalsContact CZ-CG 3.46Å
151F98.3Very high98.7Very high120 Ų12036.4 Ų36.453%0.52617%0.172SC..THydrogen-bonded Turntrans-63.8-34.9-171.9-69.1-52.9000113.2H56 H116 R149H56-F151 AromaticContact CE1-CD2 3.87Å; H116-F151 AromaticContact CE1-CD2 3.5Å; H116-F151 VanDerWaalsContact CE1-CD2 3.5Å; H116-F151 WeakPolarHBondContact CE1-CD2 3.33Å; H116-F151 AromaticContact CE1-CE2 3.66Å; H116-F151 AromaticContact ND1-CD2 3.77Å; H116-F151 WeakPolarHBondContact O-CB 3.31Å; R149-F151 HydrophobicContact CB-CD1 4.18Å; R149-F151 HydrophobicContact CB-CD2 4.08Å; R149-F151 HydrophobicContact CB-CE1 3.97Å; R149-F151 HydrophobicContact CB-CE2 3.89Å; R149-F151 HydrophobicContact CB-CG 4.24Å; R149-F151 HydrophobicContact CB-CZ 3.85Å; R149-F151 VanDerWaalsContact CD-CZ 3.4Å; R149-F151 HydrophobicContact CG-CE1 4.48Å; R149-F151 HydrophobicContact CG-CZ 4.21Å; R149-F151 PolarHBondContact O-N 3.25Å
152E98.6Very high98.7Very high59 Ų5936.4 Ų36.428%0.27617%0.172SC..THydrogen-bonded Turntrans-127.123.8-175.4-45.5-172.9154.200112.6H55 R86 C115 T117 T118 F150H55-E152 IonicContact CE1-OE1 3.91Å; H55-E152 PolarHBondContact CE1-OE1 3.06Å; H55-E152 VanDerWaalsContact CE1-OE1 3.23Å; H55-E152 IonicContact CE1-OE2 3.58Å; H55-E152 IonicContact NE2-OE1 3.85Å; R86-E152 IonicContact CZ-OE1 3.74Å; R86-E152 IonicContact CZ-OE2 2.74Å; R86-E152 IonicContact NH1-OE1 3Å; R86-E152 PolarHBondContact NH1-OE1 2.86Å; R86-E152 IonicContact NH1-OE2 3.83Å; R86-E152 IonicContact NH2-OE1 2.76Å; R86-E152 IonicContact NH2-OE2 3.23Å; R86-E152 PolarHBondContact NH2-OE2 3.2Å; C115-E152 CarbonylContact O-C 3.48Å; C115-E152 PolarHBondContact O-N 3.35Å; T117-E152 VanDerWaalsContact CA-OE2 3.27Å; T117-E152 WeakPolarHBondContact CA-OE2 3.15Å; T117-E152 WeakPolarHBondContact CB-OE2 3.21Å; T118-E152 HydrophobicContact CG2-CB 3.83Å; T118-E152 WeakPolarHBondContact CG2-O 3.36Å; T118-E152 PolarHBondContact N-OE2 3.05Å; T118-E152 PolarHBondContact OG1-OE2 3.35Å; F150-E152 VanDerWaalsContact C-N 3.29Å; F150-E152 PolarHBondContact O-N 3.09Å
153G98.4Very high98.7Very high22 Ų2237.8 Ų37.823%0.22718%0.18CC..SBendtrans-161.4-167.7-174.400000115C115C115-G153 PolarHBondContact O-N 2.63Å; C115-G153 VanDerWaalsContact O-N 3.11Å
154T98.7Very high98.7Very high61 Ų6142.3 Ų42.337%0.37420%0.201SC..  trans-122.5167.7-169.280.30000112.6C115 E156 Q157 M158C115-T154 PolarHBondContact SG-O 3.17Å; T154-E156 VanDerWaalsContact C-N 3.27Å; T154-E156 WeakPolarHBondContact CB-OE2 3.37Å; T154-E156 PolarHBondContact O-N 3.48Å; T154-E156 PolarHBondContact OG1-N 3.38Å; T154-E156 PolarHBondContact OG1-OE2 3.11Å; T154-Q157 WeakPolarHBondContact O-CB 3.37Å; T154-Q157 PolarHBondContact O-N 3.29Å; T154-Q157 VanDerWaalsContact O-N 3.16Å; T154-Q157 PolarHBondContact OG1-N 3.24Å; T154-M158 PolarHBondContact O-N 3.19Å
155A98.8Very high98.7Very high6 Ų643.3 Ų43.35%0.0521%0.207CC..Hα-helixtrans-64.3-33.5175.500000112.1F150 Q157 M158 F159 I248 M251 K252F150-A155 HydrophobicContact CD2-CB 4.49Å; F150-A155 HydrophobicContact CE2-CB 3.93Å; A155-Q157 VanDerWaalsContact C-N 3.3Å; A155-Q157 PolarHBondContact O-N 3.38Å; A155-M158 PolarHBondContact O-N 3.23Å; A155-F159 VanDerWaalsContact O-CB 3.24Å; A155-F159 WeakPolarHBondContact O-CB 3.38Å; A155-F159 PolarHBondContact O-N 3.47Å; A155-I248 HydrophobicContact CB-CG2 4.12Å; A155-M251 HydrophobicContact CB-CB 4.39Å; A155-M251 HydrophobicContact CB-CG 4.13Å; A155-K252 HydrophobicContact CB-CB 3.67Å; A155-K252 HydrophobicContact CB-CG 4.42Å
156E98.8Very high98.7Very high103 Ų10343.3 Ų43.348%0.48121%0.207SC..Hα-helixtrans-59.5-43172.5-61.268.9-160.100110.7T154 F159 K160 I248T154-E156 VanDerWaalsContact C-N 3.27Å; T154-E156 WeakPolarHBondContact CB-OE2 3.37Å; T154-E156 PolarHBondContact O-N 3.48Å; T154-E156 PolarHBondContact OG1-N 3.38Å; T154-E156 PolarHBondContact OG1-OE2 3.11Å; E156-F159 PolarHBondContact O-N 2.9Å; E156-K160 WeakPolarHBondContact O-CB 3.46Å; E156-K160 PolarHBondContact O-N 3.41Å; E156-I248 HydrophobicContact CB-CG2 4.41Å; E156-I248 HydrophobicContact CG-CD1 4.27Å; E156-I248 HydrophobicContact CG-CG2 3.74Å; E156-I248 WeakPolarHBondContact OE1-CG2 3.24Å
157Q98.8Very high98.7Very high72 Ų7244.4 Ų44.434%0.33622%0.215SC..Hα-helixtrans-69.4-42.6179.1-68177.5-43.800111.9P114 C115 T154 A155 K160 A161P114-Q157 WeakPolarHBondContact O-CB 3.33Å; C115-Q157 HydrophobicContact CB-CB 4.1Å; T154-Q157 WeakPolarHBondContact O-CB 3.37Å; T154-Q157 PolarHBondContact O-N 3.29Å; T154-Q157 VanDerWaalsContact O-N 3.16Å; T154-Q157 PolarHBondContact OG1-N 3.24Å; A155-Q157 VanDerWaalsContact C-N 3.3Å; A155-Q157 PolarHBondContact O-N 3.38Å; Q157-K160 PolarHBondContact O-N 3.33Å; Q157-A161 WeakPolarHBondContact O-CB 2.91Å; Q157-A161 PolarHBondContact O-N 3.24Å
158M98.9Very high98.6Very high0 Ų051.5 Ų51.50%025%0.245CC..Hα-helixtrans-64.8-40.5173.8-171.960.175.200111.8C115 T141 C147 F150 T154 A155 K160 A161 L162 M251C115-M158 HydrophobicContact CB-CB 4.21Å; C115-M158 HydrophobicContact CB-CE 3.92Å; T141-M158 HydrophobicContact CG2-SD 4.27Å; C147-M158 HydrophobicContact CB-CE 4.19Å; C147-M158 HydrophobicContact CB-CG 4.48Å; C147-M158 HydrophobicContact CB-SD 4.05Å; F150-M158 HydrophobicContact CD1-CB 4.16Å; F150-M158 HydrophobicContact CD1-CE 3.75Å; F150-M158 HydrophobicContact CD1-CG 4.37Å; F150-M158 HydrophobicContact CE1-CB 3.56Å; F150-M158 HydrophobicContact CE1-CE 3.58Å; F150-M158 HydrophobicContact CE1-CG 3.48Å; F150-M158 VanDerWaalsContact CE1-CG 3.48Å; F150-M158 HydrophobicContact CE1-SD 4.36Å; F150-M158 HydrophobicContact CE2-CB 4.41Å; F150-M158 HydrophobicContact CZ-CB 3.69Å; F150-M158 HydrophobicContact CZ-CG 3.82Å; T154-M158 PolarHBondContact O-N 3.19Å; A155-M158 PolarHBondContact O-N 3.23Å; M158-K160 VanDerWaalsContact C-N 3.33Å; M158-K160 PolarHBondContact O-N 3.28Å; M158-A161 PolarHBondContact O-N 3.16Å; M158-A161 HydrophobicContact SD-CB 4.5Å; M158-L162 HydrophobicContact CG-CD1 4.03Å; M158-L162 HydrophobicContact CG-CG 4.11Å; M158-L162 WeakPolarHBondContact O-CG 3.45Å; M158-L162 PolarHBondContact O-N 3.42Å; M158-L162 HydrophobicContact SD-CD1 3.96Å; M158-L162 HydrophobicContact SD-CD2 4.06Å; M158-L162 HydrophobicContact SD-CG 3.74Å; M158-M251 HydrophobicContact CB-CG 4.27Å; M158-M251 HydrophobicContact CB-SD 4.14Å; M158-M251 HydrophobicContact CG-CE 4.19Å; M158-M251 HydrophobicContact CG-CG 4.43Å; M158-M251 HydrophobicContact CG-SD 3.65Å
159F98.9Very high98.6Very high29 Ų2952.6 Ų52.613%0.12725%0.251CS..Hα-helixtrans-56.6-48.8173.8-179.8-85000110.6A155 E156 A161 L162 I163 E164 V233 P247 I248 M251A155-F159 VanDerWaalsContact O-CB 3.24Å; A155-F159 WeakPolarHBondContact O-CB 3.38Å; A155-F159 PolarHBondContact O-N 3.47Å; E156-F159 PolarHBondContact O-N 2.9Å; F159-A161 PolarHBondContact O-N 2.94Å; F159-L162 PolarHBondContact O-N 3.2Å; F159-I163 HydrophobicContact CD1-CB 4.33Å; F159-I163 HydrophobicContact CD2-CB 4.32Å; F159-I163 HydrophobicContact CD2-CG1 3.76Å; F159-I163 HydrophobicContact CE1-CB 4.1Å; F159-I163 HydrophobicContact CE1-CG2 4.2Å; F159-I163 HydrophobicContact CE2-CB 4.09Å; F159-I163 HydrophobicContact CE2-CG1 3.76Å; F159-I163 HydrophobicContact CE2-CG2 4.1Å; F159-I163 HydrophobicContact CG-CB 4.43Å; F159-I163 HydrophobicContact CG-CG1 4.17Å; F159-I163 HydrophobicContact CZ-CB 3.98Å; F159-I163 HydrophobicContact CZ-CG1 4.19Å; F159-I163 HydrophobicContact CZ-CG2 3.76Å; F159-I163 WeakPolarHBondContact O-CA 3.4Å; F159-I163 WeakPolarHBondContact O-CB 3.27Å; F159-I163 WeakPolarHBondContact O-CG1 3.4Å; F159-I163 PolarHBondContact O-N 2.94Å; F159-E164 HydrophobicContact CE1-CG 4.31Å; F159-V233 HydrophobicContact CD2-CG2 3.83Å; F159-V233 HydrophobicContact CE2-CG2 3.9Å; F159-P247 HydrophobicContact CD2-CB 4.19Å; F159-P247 HydrophobicContact CE2-CB 3.58Å; F159-P247 HydrophobicContact CZ-CB 4.43Å; F159-I248 HydrophobicContact CB-CG1 4.11Å; F159-I248 HydrophobicContact CD1-CG1 4.32Å; F159-I248 HydrophobicContact CD2-CG1 4.13Å; F159-I248 HydrophobicContact CG-CG1 3.92Å; F159-M251 HydrophobicContact CB-CE 4.4Å
160K98.8Very high98.5Very high120 Ų12051 Ų5152%0.52226%0.256SS..Iπ-helixtrans-58.9-48175.2-178.8170.8-174.8178.20112.1E156 Q157 M158 L162 E164 V165E156-K160 WeakPolarHBondContact O-CB 3.46Å; E156-K160 PolarHBondContact O-N 3.41Å; Q157-K160 PolarHBondContact O-N 3.33Å; M158-K160 VanDerWaalsContact C-N 3.33Å; M158-K160 PolarHBondContact O-N 3.28Å; K160-L162 PolarHBondContact O-N 2.66Å; K160-E164 HydrophobicContact CG-CB 4.21Å; K160-E164 CarbonylContact O-C 3.53Å; K160-E164 WeakPolarHBondContact O-CA 3.17Å; K160-E164 WeakPolarHBondContact O-CB 3.39Å; K160-E164 PolarHBondContact O-N 2.96Å; K160-V165 PolarHBondContact O-N 3.47Å
161A98.8Very high98.5Very high3 Ų353 Ų533%0.02527%0.271CS..Iπ-helixtrans-58.7-49.3-18000000112.5T113 T141 Q157 M158 F159 V165 L166T113-A161 HydrophobicContact CG2-CB 3.9Å; T141-A161 HydrophobicContact CG2-CB 3.97Å; Q157-A161 WeakPolarHBondContact O-CB 2.91Å; Q157-A161 PolarHBondContact O-N 3.24Å; M158-A161 PolarHBondContact O-N 3.16Å; M158-A161 HydrophobicContact SD-CB 4.5Å; F159-A161 PolarHBondContact O-N 2.94Å; A161-V165 WeakPolarHBondContact O-CB 3.1Å; A161-L166 WeakPolarHBondContact O-CG 3.35Å; A161-L166 PolarHBondContact O-N 3.47Å
162L98.9Very high98.5Very high0 Ų050.4 Ų50.40%027%0.265CS..Iπ-helixtrans-81-45.3-176.2-58.8-169.4000112.6T141 L142 C147 M158 F159 K160 L166 S167 F230 M231 M251T141-L162 HydrophobicContact CG2-CD2 3.94Å; L142-L162 HydrophobicContact CB-CD2 3.93Å; L142-L162 HydrophobicContact CD1-CD2 4.17Å; C147-L162 HydrophobicContact CB-CD1 3.79Å; M158-L162 HydrophobicContact CG-CD1 4.03Å; M158-L162 HydrophobicContact CG-CG 4.11Å; M158-L162 WeakPolarHBondContact O-CG 3.45Å; M158-L162 PolarHBondContact O-N 3.42Å; M158-L162 HydrophobicContact SD-CD1 3.96Å; M158-L162 HydrophobicContact SD-CD2 4.06Å; M158-L162 HydrophobicContact SD-CG 3.74Å; F159-L162 PolarHBondContact O-N 3.2Å; K160-L162 PolarHBondContact O-N 2.66Å; L162-L166 HydrophobicContact CD2-CD1 3.9Å; L162-S167 WeakPolarHBondContact O-CB 3.38Å; L162-S167 PolarHBondContact O-N 3.4Å; L162-F230 HydrophobicContact CD1-CB 3.73Å; L162-M231 HydrophobicContact CB-CG 4.28Å; L162-M231 HydrophobicContact CD1-CG 4.34Å; L162-M231 WeakPolarHBondContact O-CE 3.45Å; L162-M251 HydrophobicContact CD1-CE 4.23Å
163I98.7Very high98.5Very high29 Ų2947.8 Ų47.815%0.14925%0.253CS..Iπ-helixtrans-94.9-30.8-167.9-48.6-56000112.7F159 S167 K168 M231 V233F159-I163 HydrophobicContact CD1-CB 4.33Å; F159-I163 HydrophobicContact CD2-CB 4.32Å; F159-I163 HydrophobicContact CD2-CG1 3.76Å; F159-I163 HydrophobicContact CE1-CB 4.1Å; F159-I163 HydrophobicContact CE1-CG2 4.2Å; F159-I163 HydrophobicContact CE2-CB 4.09Å; F159-I163 HydrophobicContact CE2-CG1 3.76Å; F159-I163 HydrophobicContact CE2-CG2 4.1Å; F159-I163 HydrophobicContact CG-CB 4.43Å; F159-I163 HydrophobicContact CG-CG1 4.17Å; F159-I163 HydrophobicContact CZ-CB 3.98Å; F159-I163 HydrophobicContact CZ-CG1 4.19Å; F159-I163 HydrophobicContact CZ-CG2 3.76Å; F159-I163 WeakPolarHBondContact O-CA 3.4Å; F159-I163 WeakPolarHBondContact O-CB 3.27Å; F159-I163 WeakPolarHBondContact O-CG1 3.4Å; F159-I163 PolarHBondContact O-N 2.94Å; I163-S167 PolarHBondContact O-OG 3.01Å; I163-K168 WeakPolarHBondContact O-CE 3.49Å; I163-M231 HydrophobicContact CD1-CB 4.48Å; I163-V233 HydrophobicContact CD1-CG2 4.31Å; I163-V233 HydrophobicContact CG1-CG2 4.27Å
164E98.5Very high98.5Very high105 Ų10550.3 Ų50.349%0.49126%0.258SS..Iπ-helixtrans-100.9-22.1-179.1-59.9-178.5-176.900113.2F159 K160 K168F159-E164 HydrophobicContact CE1-CG 4.31Å; K160-E164 HydrophobicContact CG-CB 4.21Å; K160-E164 CarbonylContact O-C 3.53Å; K160-E164 WeakPolarHBondContact O-CA 3.17Å; K160-E164 WeakPolarHBondContact O-CB 3.39Å; K160-E164 PolarHBondContact O-N 2.96Å; E164-K168 WeakPolarHBondContact O-CG 3.34Å
165V98.7Very high98.5Very high23 Ų2347.4 Ų47.414%0.13924%0.24CC..Iπ-helixtrans-108.5-67.3-179.9-178.90000111.4L111 K160 A161 K168L111-V165 HydrophobicContact CB-CG1 4.06Å; L111-V165 HydrophobicContact CD1-CG1 4.23Å; L111-V165 HydrophobicContact CD2-CG1 4.48Å; L111-V165 HydrophobicContact CG-CG1 4.5Å; K160-V165 PolarHBondContact O-N 3.47Å; A161-V165 WeakPolarHBondContact O-CB 3.1Å; V165-K168 PolarHBondContact O-N 2.81Å
166L98.8Very high98.5Very high0 Ų047.9 Ų47.90%024%0.241CC..G310 helixtrans-70.2-36.3-172-66.2176.9000113.2L111 C122 V136 T138 T141 L142 A161 L162 K168 L169 I221L111-L166 HydrophobicContact CD1-CD2 4.2Å; C122-L166 HydrophobicContact CB-CD2 4.29Å; V136-L166 HydrophobicContact CG2-CD2 4.04Å; T138-L166 HydrophobicContact CG2-CD1 4.35Å; T141-L166 HydrophobicContact CG2-CD1 4.16Å; L142-L166 HydrophobicContact CB-CD1 3.77Å; L142-L166 HydrophobicContact CD2-CD1 3.9Å; L142-L166 HydrophobicContact CG-CD1 4.47Å; A161-L166 WeakPolarHBondContact O-CG 3.35Å; A161-L166 PolarHBondContact O-N 3.47Å; L162-L166 HydrophobicContact CD2-CD1 3.9Å; L166-K168 PolarHBondContact O-N 3.11Å; L166-K168 VanDerWaalsContact O-N 3.15Å; L166-L169 HydrophobicContact CD2-CD1 3.99Å; L166-L169 WeakPolarHBondContact O-CB 3.41Å; L166-L169 WeakPolarHBondContact O-CG 3.47Å; L166-L169 PolarHBondContact O-N 3.44Å; L166-I221 HydrophobicContact CB-CD1 4.49Å
167S98.4Very high98.5Very high23 Ų2343 Ų4316%0.16122%0.218CC..G310 helixtrans-63.1-20.1176.7860000113.9L162 I163 L169L162-S167 WeakPolarHBondContact O-CB 3.38Å; L162-S167 PolarHBondContact O-N 3.4Å; I163-S167 PolarHBondContact O-OG 3.01Å; S167-L169 VanDerWaalsContact C-N 3.3Å
168K98Very high98.5Very high152 Ų15239.6 Ų39.666%0.66120%0.203SC*.G310 helixtrans-83.8-9.5-178-53.8-53.6178.9-1660112.7I163 E164 V165 L166I163-K168 WeakPolarHBondContact O-CE 3.49Å; E164-K168 WeakPolarHBondContact O-CG 3.34Å; V165-K168 PolarHBondContact O-N 2.81Å; L166-K168 PolarHBondContact O-N 3.11Å; L166-K168 VanDerWaalsContact O-N 3.15Å
169L98Very high98.5Very high22 Ų2239.8 Ų39.812%0.11520%0.203CC..SBendtrans-69152.3172.6-57.3-178.7000110L111 L124 V136 L166 S167 T171 T173 I221L111-L169 HydrophobicContact CD1-CD1 4.28Å; L111-L169 HydrophobicContact CD1-CD2 4.31Å; L124-L169 HydrophobicContact CD1-CD1 4.37Å; L124-L169 HydrophobicContact CD1-CD2 4.44Å; L124-L169 HydrophobicContact CD2-CD2 3.74Å; V136-L169 HydrophobicContact CB-CD1 4.1Å; V136-L169 HydrophobicContact CG1-CD1 4.08Å; V136-L169 HydrophobicContact CG2-CD1 4.21Å; L166-L169 HydrophobicContact CD2-CD1 3.99Å; L166-L169 WeakPolarHBondContact O-CB 3.41Å; L166-L169 WeakPolarHBondContact O-CG 3.47Å; L166-L169 PolarHBondContact O-N 3.44Å; S167-L169 VanDerWaalsContact C-N 3.3Å; L169-T171 PolarHBondContact O-N 3.02Å; L169-T173 HydrophobicContact CD1-CG2 4.34Å; L169-I221 HydrophobicContact CB-CG1 4.11Å; L169-I221 HydrophobicContact CD1-CD1 4.29Å; L169-I221 HydrophobicContact CD1-CG1 4.46Å
170P97.3Very high98.4Very high84 Ų8439.6 Ų39.655%0.54520%0.203SC..  trans-51.4138.7172.6-26.433.8000111.2T172 T173P170-T172 PolarHBondContact O-N 2.8Å; P170-T172 VanDerWaalsContact O-N 3.09Å; P170-T173 WeakPolarHBondContact CD-OG1 3.49Å; P170-T173 WeakPolarHBondContact O-CB 3.42Å; P170-T173 PolarHBondContact O-N 3.23Å; P170-T173 PolarHBondContact O-OG1 2.77Å
171T98.1Very high98.4Very high80 Ų8037.8 Ų37.849%0.49119%0.193SC..THydrogen-bonded Turntrans-58.6-26.9-177.951.60000112.9L169 T173 T220 I221 G222 L225L169-T171 PolarHBondContact O-N 3.02Å; T171-T173 VanDerWaalsContact C-N 3.29Å; T171-T173 PolarHBondContact O-N 2.79Å; T171-T220 WeakPolarHBondContact O-CB 3.13Å; T171-I221 PolarHBondContact O-N 2.73Å; T171-G222 PolarHBondContact O-N 2.87Å; T171-L225 HydrophobicContact CG2-CD1 4.28Å
172T97.5Very high98.4Very high66 Ų6637.6 Ų37.641%0.40519%0.192SC..THydrogen-bonded Turntrans-79.7-5.5176.455.50000114.1E133 P170 K174E133-T172 WeakPolarHBondContact CB-O 3.3Å; E133-T172 WeakPolarHBondContact OE1-CB 3.31Å; P170-T172 PolarHBondContact O-N 2.8Å; P170-T172 VanDerWaalsContact O-N 3.09Å; T172-K174 PolarHBondContact O-N 3.48Å
173T98.3Very high98.4Very high4 Ų439.2 Ų39.23%0.02520%0.202CC..  trans-61.6124177.3-53.90000109.7L124 G134 V136 L169 P170 T171 T220 I221L124-T173 HydrophobicContact CD1-CG2 3.89Å; G134-T173 WeakPolarHBondContact O-CA 3.35Å; V136-T173 HydrophobicContact CB-CG2 4.24Å; V136-T173 HydrophobicContact CG1-CG2 4.07Å; L169-T173 HydrophobicContact CD1-CG2 4.34Å; P170-T173 WeakPolarHBondContact CD-OG1 3.49Å; P170-T173 WeakPolarHBondContact O-CB 3.42Å; P170-T173 PolarHBondContact O-N 3.23Å; P170-T173 PolarHBondContact O-OG1 2.77Å; T171-T173 VanDerWaalsContact C-N 3.29Å; T171-T173 PolarHBondContact O-N 2.79Å; T173-T220 CarbonylContact O-C 3.5Å; T173-T220 VanDerWaalsContact O-CA 3.27Å; T173-T220 WeakPolarHBondContact O-CA 3.27Å; T173-I221 HydrophobicContact CG2-CG1 4.42Å; T173-I221 PolarHBondContact O-N 3.45Å
174K98.7Very high98.4Very high75 Ų7542.6 Ų42.633%0.32622%0.215SC..EExtended strand (participates in β ladder)trans-70.5138.9178.7-68-179.4179.7-179.90110.9E133 G134 A135 V136 T172 Y176 P218 G219E133-K174 VanDerWaalsContact OE2-CE 3.24Å; E133-K174 WeakPolarHBondContact OE2-CE 3.48Å; G134-K174 PolarHBondContact O-N 3.48Å; A135-K174 CarbonylContact C-O 3.5Å; A135-K174 WeakPolarHBondContact CA-O 3.4Å; A135-K174 HydrophobicContact CB-CB 4.25Å; V136-K174 PolarHBondContact N-O 2.98Å; T172-K174 PolarHBondContact O-N 3.48Å; K174-Y176 HydrophobicContact CB-CD2 4.38Å; K174-Y176 HydrophobicContact CB-CE2 3.81Å; K174-P218 HydrophobicContact CB-CB 4.05Å; K174-P218 HydrophobicContact CD-CG 4.25Å; K174-P218 HydrophobicContact CG-CB 4.45Å; K174-G219 CarbonylContact C-O 3.49Å; K174-G219 VanDerWaalsContact CA-O 3.31Å; K174-G219 WeakPolarHBondContact CA-O 3.43Å
175V98.9Very high98.4Very high0 Ų038 Ų380%019%0.194CC..EExtended strand (participates in β ladder)trans-110.3122.5179.4179.40000109.6V136 T138 L142 L144 P218 G219 I221V136-V175 HydrophobicContact CG1-CG2 4Å; T138-V175 HydrophobicContact CG2-CG1 4.11Å; L142-V175 HydrophobicContact CD2-CG1 3.99Å; L142-V175 HydrophobicContact CD2-CG2 4.36Å; L142-V175 HydrophobicContact CG-CG1 4.31Å; L144-V175 HydrophobicContact CD2-CB 3.96Å; L144-V175 HydrophobicContact CD2-CG1 3.81Å; V175-P218 VanDerWaalsContact O-CA 3.31Å; V175-P218 WeakPolarHBondContact O-CA 3.34Å; V175-G219 PolarHBondContact N-O 2.89Å; V175-G219 PolarHBondContact O-N 3.07Å; V175-G219 VanDerWaalsContact O-N 3.09Å; V175-I221 HydrophobicContact CG2-CD1 3.67Å; V175-I221 HydrophobicContact CG2-CG1 3.97Å
176Y98.9Very high98.4Very high16 Ų1636.9 Ų36.96%0.06319%0.187CC..EExtended strand (participates in β ladder)trans-116.8111.9174.5-68.7-85.5000108.2V3 Y15 A135 V136 F137 T138 K174 V217 P218V3-Y176 HydrophobicContact CB-CE1 4.27Å; V3-Y176 HydrophobicContact CB-CE2 4.44Å; V3-Y176 HydrophobicContact CG1-CD1 4.22Å; V3-Y176 HydrophobicContact CG1-CE1 3.73Å; V3-Y176 HydrophobicContact CG1-CE2 4.31Å; V3-Y176 HydrophobicContact CG2-CE2 4.21Å; Y15-Y176 AromaticContact CD1-CD1 3.82Å; Y15-Y176 HydrophobicContact CD1-CD1 3.82Å; Y15-Y176 HydrophobicContact CD1-CE1 4.49Å; Y15-Y176 HydrophobicContact CD1-CG 4.42Å; Y15-Y176 AromaticContact CE1-CD1 3.44Å; Y15-Y176 HydrophobicContact CE1-CD1 3.44Å; Y15-Y176 VanDerWaalsContact CE1-CD1 3.44Å; Y15-Y176 HydrophobicContact CE1-CE1 4.33Å; Y15-Y176 HydrophobicContact CE1-CG 4.13Å; Y15-Y176 AromaticContact CZ-CD1 3.96Å; A135-Y176 HydrophobicContact CB-CD2 3.96Å; A135-Y176 HydrophobicContact CB-CE2 3.73Å; V136-Y176 PolarHBondContact O-N 2.95Å; F137-Y176 CarbonylContact C-O 3.55Å; F137-Y176 WeakPolarHBondContact CA-O 3.5Å; F137-Y176 HydrophobicContact CD1-CD2 4.37Å; F137-Y176 HydrophobicContact CD1-CG 4.09Å; F137-Y176 HydrophobicContact CE1-CD1 4.38Å; F137-Y176 AromaticContact CE1-CD2 3.86Å; F137-Y176 HydrophobicContact CE1-CD2 3.86Å; F137-Y176 AromaticContact CE1-CG 3.74Å; F137-Y176 HydrophobicContact CE1-CG 3.74Å; F137-Y176 HydrophobicContact CZ-CD2 4.06Å; F137-Y176 HydrophobicContact CZ-CE2 4.49Å; F137-Y176 HydrophobicContact CZ-CG 4.39Å; T138-Y176 PolarHBondContact N-O 3.24Å; T138-Y176 PolarHBondContact OG1-O 3.09Å; K174-Y176 HydrophobicContact CB-CD2 4.38Å; K174-Y176 HydrophobicContact CB-CE2 3.81Å; Y176-V217 HydrophobicContact CD1-CB 4.36Å; Y176-P218 HydrophobicContact CD1-CB 4.12Å; Y176-P218 HydrophobicContact CD2-CB 4.35Å; Y176-P218 HydrophobicContact CE1-CB 3.69Å; Y176-P218 HydrophobicContact CE1-CG 4.05Å; Y176-P218 HydrophobicContact CE2-CB 3.92Å; Y176-P218 HydrophobicContact CG-CB 4.45Å
177C98.8Very high98.4Very high0 Ų040.1 Ų40.10%020%0.203CC..  trans-110.4161.3-174.364.10000113Y15 T138 L142 F143 H179Y15-C177 PolarHBondContact OH-N 3.49Å; Y15-C177 PolarHBondContact OH-O 2.91Å; T138-C177 WeakPolarHBondContact OG1-CA 3.39Å; L142-C177 WeakPolarHBondContact O-CB 3.27Å; F143-C177 HydrophobicContact CD1-CB 3.93Å; C177-H179 VanDerWaalsContact C-N 3.3Å; C177-H179 PolarHBondContact O-N 3.09Å; C177-H179 PolarHBondContact SG-O 3.27Å
178G98.4Very high98.5Very high1 Ų139.2 Ų39.21%0.0120%0.196CC..SBendtrans-59.8-33.5-171.200000115.6N12 Y13 G139N12-G178 CarbonylContact C-O 3.58Å; N12-G178 VanDerWaalsContact CA-O 3.31Å; N12-G178 WeakPolarHBondContact CA-O 3.47Å; Y13-G178 PolarHBondContact N-O 3.17Å; G139-G178 PolarHBondContact O-N 3.11Å
179H98.6Very high98.5Very high3 Ų332 Ų321%0.01416%0.164CC..BIsolated β-bridgetrans-137.5154.5-170.8-64.9-101.2000114D11 N12 D58 H59 D140 F143 C177 Y181D11-H179 CarbonylContact O-C 3.43Å; D11-H179 VanDerWaalsContact O-CA 3.25Å; D11-H179 WeakPolarHBondContact O-CA 3.4Å; D11-H179 IonicContact OD1-CE1 3.23Å; D11-H179 IonicContact OD1-CG 2.67Å; D11-H179 IonicContact OD1-ND1 2.82Å; D11-H179 PolarHBondContact OD1-ND1 3.03Å; N12-H179 VanDerWaalsContact CG-CE1 3.42Å; N12-H179 PolarHBondContact ND2-CE1 3.47Å; N12-H179 PolarHBondContact ND2-NE2 3.08Å; D58-H179 IonicContact OD2-CE1 2.68Å; D58-H179 PolarHBondContact OD2-CE1 3.24Å; D58-H179 VanDerWaalsContact OD2-CE1 3.23Å; D58-H179 IonicContact OD2-NE2 3.63Å; D58-H179 PolarHBondContact OD2-NE2 3.05Å; H59-H179 AromaticContact NE2-CD2 3.88Å; H59-H179 AromaticContact NE2-NE2 3.29Å; H59-H179 PolarHBondContact NE2-NE2 3.26Å; D140-H179 IonicContact OD1-CD2 2.89Å; D140-H179 PolarHBondContact OD1-CD2 3.3Å; D140-H179 VanDerWaalsContact OD1-CD2 3.23Å; D140-H179 IonicContact OD1-NE2 3.55Å; D140-H179 IonicContact OD2-CD2 3.11Å; D140-H179 IonicContact OD2-NE2 3.69Å; D140-H179 PolarHBondContact OD2-NE2 3.23Å; F143-H179 HydrophobicContact CD1-CB 4.44Å; F143-H179 HydrophobicContact CE1-CB 3.9Å; F143-H179 AromaticContact CE1-CD2 3.74Å; F143-H179 AromaticContact CZ-CD2 3.94Å; C177-H179 VanDerWaalsContact C-N 3.3Å; C177-H179 PolarHBondContact O-N 3.09Å; C177-H179 PolarHBondContact SG-O 3.27Å; H179-Y181 VanDerWaalsContact C-N 3.28Å; H179-Y181 HydrophobicContact CB-CD1 4.06Å; H179-Y181 HydrophobicContact CB-CD2 3.63Å; H179-Y181 HydrophobicContact CB-CE1 3.9Å; H179-Y181 HydrophobicContact CB-CE2 3.47Å; H179-Y181 VanDerWaalsContact CB-CE2 3.47Å; H179-Y181 HydrophobicContact CB-CG 3.93Å; H179-Y181 AromaticContact CG-CE2 3.65Å; H179-Y181 AromaticContact CG-CZ 3.65Å; H179-Y181 AromaticContact ND1-CZ 3.61Å; H179-Y181 PolarHBondContact ND1-OH 3.31Å; H179-Y181 PolarHBondContact O-N 3.49Å; H179-Y181 VanDerWaalsContact O-N 3.1Å
180E98.2Very high98.5Very high25 Ų2532.9 Ų32.912%0.11717%0.169CC..  trans-82.964.9171.5-172.747.1-9900112D11 Y13 T182 R210 S216D11-E180 PolarHBondContact O-N 2.76Å; Y13-E180 HydrophobicContact CE2-CB 3.69Å; Y13-E180 HydrophobicContact CE2-CG 4.38Å; Y13-E180 WeakPolarHBondContact OH-CG 3.46Å; Y13-E180 PolarHBondContact OH-OE2 3.06Å; E180-T182 WeakPolarHBondContact OE1-CB 3.43Å; E180-T182 PolarHBondContact OE1-OG1 3.29Å; E180-R210 IonicContact OE2-CZ 3.53Å; E180-R210 IonicContact OE2-NH1 2.88Å; E180-S216 WeakPolarHBondContact OE1-CB 3.41Å; E180-S216 PolarHBondContact OE1-OG 3.41Å; E180-S216 VanDerWaalsContact OE2-CB 3.28Å; E180-S216 WeakPolarHBondContact OE2-CB 3.33Å; E180-S216 PolarHBondContact OE2-N 3.32Å; E180-S216 PolarHBondContact OE2-OG 3Å
181Y98.5Very high98.6Very high82 Ų8232 Ų3232%0.32216%0.162SC..  trans-98.64.7175.9-63.2-25.6000113.8D11 F143 H179 V183 K184 N185D11-Y181 HydrophobicContact CB-CE1 4.25Å; D11-Y181 WeakPolarHBondContact OD2-CE1 3.48Å; F143-Y181 HydrophobicContact CD1-CD2 4.47Å; F143-Y181 HydrophobicContact CD2-CD2 4.4Å; F143-Y181 HydrophobicContact CE1-CD2 4.27Å; F143-Y181 HydrophobicContact CE2-CD2 4.17Å; F143-Y181 HydrophobicContact CE2-CE2 4.48Å; F143-Y181 HydrophobicContact CZ-CD2 4.1Å; F143-Y181 HydrophobicContact CZ-CE2 4.16Å; H179-Y181 VanDerWaalsContact C-N 3.28Å; H179-Y181 HydrophobicContact CB-CD1 4.06Å; H179-Y181 HydrophobicContact CB-CD2 3.63Å; H179-Y181 HydrophobicContact CB-CE1 3.9Å; H179-Y181 HydrophobicContact CB-CE2 3.47Å; H179-Y181 VanDerWaalsContact CB-CE2 3.47Å; H179-Y181 HydrophobicContact CB-CG 3.93Å; H179-Y181 AromaticContact CG-CE2 3.65Å; H179-Y181 AromaticContact CG-CZ 3.65Å; H179-Y181 AromaticContact ND1-CZ 3.61Å; H179-Y181 PolarHBondContact ND1-OH 3.31Å; H179-Y181 PolarHBondContact O-N 3.49Å; H179-Y181 VanDerWaalsContact O-N 3.1Å; Y181-V183 PolarHBondContact O-N 3.39Å; Y181-K184 PolarHBondContact O-N 3.07Å; Y181-K184 VanDerWaalsContact O-N 3.12Å; Y181-N185 VanDerWaalsContact O-CB 3.3Å; Y181-N185 WeakPolarHBondContact O-CB 3.43Å; Y181-N185 VanDerWaalsContact O-CG 3.26Å; Y181-N185 PolarHBondContact O-N 2.66Å
182T98.8Very high98.6Very high0 Ų028.3 Ų28.30%014%0.139CC..Hα-helixtrans-57.7-44.8-163.6-51.50000113.1L144 E180 N185 L186 V206 S216L144-T182 HydrophobicContact CB-CG2 3.67Å; L144-T182 WeakPolarHBondContact CB-OG1 3.44Å; L144-T182 HydrophobicContact CD1-CG2 4.37Å; E180-T182 WeakPolarHBondContact OE1-CB 3.43Å; E180-T182 PolarHBondContact OE1-OG1 3.29Å; T182-N185 WeakPolarHBondContact O-CB 3.13Å; T182-N185 PolarHBondContact O-N 3.1Å; T182-L186 HydrophobicContact CG2-CD1 3.81Å; T182-L186 HydrophobicContact CG2-CG 4.24Å; T182-L186 WeakPolarHBondContact O-CB 3.41Å; T182-L186 WeakPolarHBondContact O-CG 3.25Å; T182-L186 PolarHBondContact O-N 3.27Å; T182-V206 HydrophobicContact CG2-CB 4.4Å; T182-V206 HydrophobicContact CG2-CG1 3.78Å; T182-V206 HydrophobicContact CG2-CG2 3.93Å; T182-S216 WeakPolarHBondContact CB-OG 3.26Å; T182-S216 PolarHBondContact OG1-OG 2.85Å
183V98.7Very high98.7Very high34 Ų3425.2 Ų25.221%0.20612%0.12CC..Hα-helixtrans-61.1-51.8177.9176.10000111.1Y181 N185 L186 E187 L203 V206 K207 R210Y181-V183 PolarHBondContact O-N 3.39Å; V183-N185 PolarHBondContact O-N 2.81Å; V183-L186 PolarHBondContact O-N 3.42Å; V183-E187 HydrophobicContact CG1-CG 4.4Å; V183-E187 WeakPolarHBondContact O-CB 3.43Å; V183-E187 WeakPolarHBondContact O-CG 3.4Å; V183-E187 PolarHBondContact O-N 2.9Å; V183-L203 HydrophobicContact CG1-CD1 4.16Å; V183-V206 HydrophobicContact CG2-CG1 3.71Å; V183-K207 HydrophobicContact CG1-CG 4.23Å; V183-K207 HydrophobicContact CG2-CG 4.4Å; V183-R210 HydrophobicContact CG2-CB 4.44Å; V183-R210 HydrophobicContact CG2-CG 3.84Å
184K98.6Very high98.7Very high100 Ų10028.9 Ų28.944%0.43514%0.144SC..Hα-helixtrans-64.6-29.6179.9-169.7175.3-179.8-177.90112Y181 F188 K258 F261Y181-K184 PolarHBondContact O-N 3.07Å; Y181-K184 VanDerWaalsContact O-N 3.12Å; K184-F188 WeakPolarHBondContact O-CB 3.25Å; K184-F188 PolarHBondContact O-N 2.92Å; K184-F188 VanDerWaalsContact O-N 3.15Å; K184-K258 PolarHBondContact O-NZ 3.26Å; K184-F261 WeakPolarHBondContact CE-OXT 2.96Å; K184-F261 HydrophobicContact CG-CD1 4.29Å; K184-F261 HydrophobicContact CG-CE1 4.01Å; K184-F261 PolarHBondContact NZ-O 3.13Å; K184-F261 PolarHBondContact NZ-OXT 2.71Å
185N98.9Very high98.7Very high7 Ų733 Ų334%0.03716%0.162CC..Hα-helixtrans-68.1-50174.2-78.2-9.7000112.5F143 L144 G145 Y181 T182 V183 F188 G189 K258F143-N185 VanDerWaalsContact CB-ND2 3.26Å; F143-N185 WeakPolarHBondContact CB-ND2 3.45Å; L144-N185 VanDerWaalsContact O-CB 3.25Å; L144-N185 WeakPolarHBondContact O-CB 3.5Å; L144-N185 PolarHBondContact O-ND2 3.16Å; L144-N185 VanDerWaalsContact O-ND2 3.09Å; G145-N185 WeakPolarHBondContact O-CB 3.05Å; Y181-N185 VanDerWaalsContact O-CB 3.3Å; Y181-N185 WeakPolarHBondContact O-CB 3.43Å; Y181-N185 VanDerWaalsContact O-CG 3.26Å; Y181-N185 PolarHBondContact O-N 2.66Å; T182-N185 WeakPolarHBondContact O-CB 3.13Å; T182-N185 PolarHBondContact O-N 3.1Å; V183-N185 PolarHBondContact O-N 2.81Å; N185-F188 PolarHBondContact O-N 3.43Å; N185-G189 PolarHBondContact O-N 2.9Å; N185-K258 VanDerWaalsContact CA-NZ 3.29Å; N185-K258 PolarHBondContact OD1-NZ 3.18Å
186L98.9Very high98.7Very high0 Ų033.9 Ų33.90%017%0.167CC..Hα-helixtrans-69.2-35.1178.9-62.1172.9000111.9T182 V183 G189 L190 L199 R202 L203 V206T182-L186 HydrophobicContact CG2-CD1 3.81Å; T182-L186 HydrophobicContact CG2-CG 4.24Å; T182-L186 WeakPolarHBondContact O-CB 3.41Å; T182-L186 WeakPolarHBondContact O-CG 3.25Å; T182-L186 PolarHBondContact O-N 3.27Å; V183-L186 PolarHBondContact O-N 3.42Å; L186-G189 PolarHBondContact O-N 3.23Å; L186-L190 PolarHBondContact O-N 3.03Å; L186-L199 HydrophobicContact CB-CD1 3.86Å; L186-L199 HydrophobicContact CD2-CD1 3.34Å; L186-L199 HydrophobicContact CG-CD1 4.15Å; L186-R202 HydrophobicContact CD1-CB 4.45Å; L186-R202 HydrophobicContact CD1-CG 3.98Å; L186-R202 HydrophobicContact CD2-CG 4.45Å; L186-L203 HydrophobicContact CB-CB 4.12Å; L186-L203 HydrophobicContact CB-CD1 3.83Å; L186-L203 HydrophobicContact CB-CG 4.48Å; L186-L203 HydrophobicContact CD1-CB 4.42Å; L186-V206 HydrophobicContact CD1-CB 4.21Å; L186-V206 HydrophobicContact CD1-CG2 3.95Å
187E98.9Very high98.7Very high69 Ų6937.8 Ų37.832%0.32219%0.186SC..Hα-helixtrans-61.6-44.6172.2-75.1176.7160.600112V183 G189 L190 L203 K207 F261V183-E187 HydrophobicContact CG1-CG 4.4Å; V183-E187 WeakPolarHBondContact O-CB 3.43Å; V183-E187 WeakPolarHBondContact O-CG 3.4Å; V183-E187 PolarHBondContact O-N 2.9Å; E187-G189 VanDerWaalsContact C-N 3.34Å; E187-L190 PolarHBondContact O-N 3.02Å; E187-L203 HydrophobicContact CG-CD1 3.91Å; E187-L203 HydrophobicContact CG-CD2 3.91Å; E187-K207 WeakPolarHBondContact OE1-CE 3.26Å; E187-K207 IonicContact OE1-NZ 2.71Å; E187-K207 PolarHBondContact OE1-NZ 3.08Å; E187-F261 HydrophobicContact CB-CZ 4.47Å
188F98.9Very high98.6Very high3 Ų340 Ų401%0.01320%0.204CC..Hα-helixtrans-61.6-43.5171.3170.4-101.3000111.7K184 N185 L190 T191 V192 P229 F230 I254 E257 K258 F261K184-F188 WeakPolarHBondContact O-CB 3.25Å; K184-F188 PolarHBondContact O-N 2.92Å; K184-F188 VanDerWaalsContact O-N 3.15Å; N185-F188 PolarHBondContact O-N 3.43Å; F188-L190 PolarHBondContact O-N 2.99Å; F188-T191 WeakPolarHBondContact O-CA 3.44Å; F188-T191 WeakPolarHBondContact O-CB 3.37Å; F188-T191 PolarHBondContact O-N 3Å; F188-T191 PolarHBondContact O-OG1 2.68Å; F188-V192 HydrophobicContact CD1-CG2 4.44Å; F188-V192 HydrophobicContact CE1-CG2 3.76Å; F188-V192 HydrophobicContact CE2-CG2 4.27Å; F188-V192 HydrophobicContact CZ-CG2 3.64Å; F188-V192 PolarHBondContact O-N 3.4Å; F188-P229 HydrophobicContact CD1-CG 4.34Å; F188-P229 HydrophobicContact CE1-CG 4.28Å; F188-F230 HydrophobicContact CD1-CE2 4.31Å; F188-F230 AromaticContact CE1-CE2 4Å; F188-F230 HydrophobicContact CE1-CE2 4Å; F188-F230 AromaticContact CE1-CZ 3.88Å; F188-F230 HydrophobicContact CE1-CZ 3.88Å; F188-I254 HydrophobicContact CZ-CB 4.22Å; F188-I254 WeakPolarHBondContact CZ-O 3.42Å; F188-E257 HydrophobicContact CE2-CB 4.03Å; F188-E257 HydrophobicContact CZ-CB 4.23Å; F188-K258 HydrophobicContact CB-CD 3.69Å; F188-K258 HydrophobicContact CD1-CB 4.09Å; F188-K258 HydrophobicContact CD1-CD 3.78Å; F188-K258 HydrophobicContact CD1-CG 4.22Å; F188-K258 HydrophobicContact CD2-CB 4.11Å; F188-K258 HydrophobicContact CD2-CD 3.76Å; F188-K258 HydrophobicContact CE1-CB 3.8Å; F188-K258 HydrophobicContact CE1-CD 4.38Å; F188-K258 HydrophobicContact CE1-CG 4.4Å; F188-K258 HydrophobicContact CE2-CB 3.83Å; F188-K258 HydrophobicContact CE2-CD 4.36Å; F188-K258 HydrophobicContact CG-CB 4.24Å; F188-K258 HydrophobicContact CG-CD 3.44Å; F188-K258 VanDerWaalsContact CG-CD 3.44Å; F188-K258 HydrophobicContact CG-CG 4.29Å; F188-K258 HydrophobicContact CZ-CB 3.67Å; F188-F261 HydrophobicContact CB-CD1 4.15Å; F188-F261 HydrophobicContact CB-CE1 4.21Å; F188-F261 HydrophobicContact CD2-CB 4.21Å; F188-F261 HydrophobicContact CD2-CD2 4.37Å; F188-F261 HydrophobicContact CD2-CG 4.13Å
189G98.8Very high98.7Very high0 Ų040 Ų400%020%0.204CC..Hα-helixtrans-54.3-37.3177.400000112.6N185 L186 E187 T191 V192 E193N185-G189 PolarHBondContact O-N 2.9Å; L186-G189 PolarHBondContact O-N 3.23Å; E187-G189 VanDerWaalsContact C-N 3.34Å; G189-T191 PolarHBondContact O-N 3.09Å; G189-V192 PolarHBondContact O-N 2.67Å; G189-E193 PolarHBondContact O-N 2.78Å
190L98.8Very high98.7Very high42 Ų4243 Ų4322%0.2222%0.217CC..Hα-helixtrans-71.1-17.3176.8-71.8176.3000113.8L186 E187 F188 V192 P194 L199 K200 L203L186-L190 PolarHBondContact O-N 3.03Å; E187-L190 PolarHBondContact O-N 3.02Å; F188-L190 PolarHBondContact O-N 2.99Å; L190-V192 VanDerWaalsContact C-N 3.32Å; L190-P194 VanDerWaalsContact O-CA 3.26Å; L190-P194 WeakPolarHBondContact O-CA 3.49Å; L190-P194 WeakPolarHBondContact O-CB 3.28Å; L190-L199 HydrophobicContact CD2-CB 4.32Å; L190-L199 HydrophobicContact CD2-CD2 3.77Å; L190-L199 HydrophobicContact CD2-CG 3.7Å; L190-L199 HydrophobicContact CG-CD2 3.98Å; L190-L199 HydrophobicContact CG-CG 3.95Å; L190-K200 HydrophobicContact CD1-CG 4.42Å; L190-K200 HydrophobicContact CD2-CG 3.57Å; L190-L203 HydrophobicContact CD1-CD2 3.44Å; L190-L203 VanDerWaalsContact CD1-CD2 3.44Å
191T98.7Very high98.7Very high64 Ų6448 Ų4839%0.39324%0.24SC..Hα-helixtrans-73.8-27.7168.775.40000112F188 G189 H241 F261F188-T191 WeakPolarHBondContact O-CA 3.44Å; F188-T191 WeakPolarHBondContact O-CB 3.37Å; F188-T191 PolarHBondContact O-N 3Å; F188-T191 PolarHBondContact O-OG1 2.68Å; G189-T191 PolarHBondContact O-N 3.09Å; T191-H241 PolarHBondContact O-CE1 2.92Å; T191-H241 VanDerWaalsContact O-CE1 3.3Å; T191-H241 PolarHBondContact O-ND1 3.32Å; T191-F261 HydrophobicContact CG2-CE2 4.1Å
192V98.8Very high98.7Very high3 Ų345.2 Ų45.22%0.01823%0.229CC..Hα-helixtrans-89.1-46.7179.7-177.60000111.3F188 G189 L190 P194 P229 V238 H241 I254F188-V192 HydrophobicContact CD1-CG2 4.44Å; F188-V192 HydrophobicContact CE1-CG2 3.76Å; F188-V192 HydrophobicContact CE2-CG2 4.27Å; F188-V192 HydrophobicContact CZ-CG2 3.64Å; F188-V192 PolarHBondContact O-N 3.4Å; G189-V192 PolarHBondContact O-N 2.67Å; L190-V192 VanDerWaalsContact C-N 3.32Å; V192-P194 VanDerWaalsContact C-CD 3.48Å; V192-P194 WeakPolarHBondContact O-CD 3.47Å; V192-P229 HydrophobicContact CB-CB 4.24Å; V192-P229 HydrophobicContact CG1-CB 4.15Å; V192-P229 HydrophobicContact CG2-CB 4.45Å; V192-V238 HydrophobicContact CG1-CB 4.33Å; V192-V238 HydrophobicContact CG1-CG1 4Å; V192-V238 HydrophobicContact CG1-CG2 4.1Å; V192-H241 HydrophobicContact CG1-CB 4.13Å; V192-I254 HydrophobicContact CG1-CG2 4.14Å; V192-I254 HydrophobicContact CG2-CG2 4.25Å
193E98.5Very high98.7Very high1 Ų145.6 Ų45.61%0.00523%0.231CC..  trans-122.668.9-178.3-63.8-177.49000111.1G189 K195 N196 R232 D237 V238G189-E193 PolarHBondContact O-N 2.78Å; E193-K195 PolarHBondContact O-N 3.29Å; E193-N196 HydrophobicContact CB-CB 3.81Å; E193-N196 WeakPolarHBondContact O-CB 3.31Å; E193-N196 PolarHBondContact O-N 2.99Å; E193-R232 IonicContact OE1-CZ 3.58Å; E193-R232 IonicContact OE1-NE 2.83Å; E193-R232 PolarHBondContact OE1-NE 3.31Å; E193-R232 IonicContact OE1-NH2 3.23Å; E193-R232 PolarHBondContact OE1-NH2 3.49Å; E193-R232 WeakPolarHBondContact OE2-CD 3.43Å; E193-R232 IonicContact OE2-NE 3.76Å; E193-R232 PolarHBondContact OE2-NE 2.84Å; E193-D237 HydrophobicContact CG-CB 4.27Å; E193-V238 VanDerWaalsContact CD-CG2 3.47Å; E193-V238 HydrophobicContact CG-CG2 3.56Å
194P98.4Very high98.7Very high81 Ų8148.6 Ų48.653%0.52624%0.242SC..THydrogen-bonded Turntrans-63.7-13.3-17424.9-35.5000114.7L190 V192 K200L190-P194 VanDerWaalsContact O-CA 3.26Å; L190-P194 WeakPolarHBondContact O-CA 3.49Å; L190-P194 WeakPolarHBondContact O-CB 3.28Å; V192-P194 VanDerWaalsContact C-CD 3.48Å; V192-P194 WeakPolarHBondContact O-CD 3.47Å; P194-K200 WeakPolarHBondContact O-CE 3.47Å; P194-K200 PolarHBondContact O-NZ 2.51Å; P194-K200 VanDerWaalsContact O-NZ 3.13Å
195K98.4Very high98.7Very high163 Ų16345.6 Ų45.671%0.70924%0.237SC*.THydrogen-bonded Turntrans-102.4-0.4178.8-64.2179.4-177.4174.60113.6E193 E197E193-K195 PolarHBondContact O-N 3.29Å; K195-E197 PolarHBondContact O-N 2.73Å; K195-E197 VanDerWaalsContact O-N 3.07Å
196N98.6Very high98.7Very high18 Ų1845.8 Ų45.810%0.09624%0.238CC..  trans-74.2100.2179.4-176.8-20.2000110.5E193 A198 L199 K200 A226 R232E193-N196 HydrophobicContact CB-CB 3.81Å; E193-N196 WeakPolarHBondContact O-CB 3.31Å; E193-N196 PolarHBondContact O-N 2.99Å; N196-A198 PolarHBondContact O-N 3.35Å; N196-A198 WeakPolarHBondContact OD1-CB 3.37Å; N196-A198 PolarHBondContact OD1-N 3.25Å; N196-A198 VanDerWaalsContact OD1-N 3.14Å; N196-L199 HydrophobicContact CB-CB 3.89Å; N196-L199 HydrophobicContact CB-CD2 4.47Å; N196-L199 WeakPolarHBondContact O-CB 3.25Å; N196-L199 PolarHBondContact O-N 2.8Å; N196-L199 PolarHBondContact OD1-N 2.83Å; N196-K200 PolarHBondContact O-N 3.28Å; N196-K200 VanDerWaalsContact O-N 3.08Å; N196-A226 PolarHBondContact ND2-O 3.45Å; N196-R232 PolarHBondContact ND2-NE 3.43Å
197E98.6Very high98.7Very high97 Ų9749.5 Ų49.545%0.45325%0.254SS..Hα-helixtrans-66.7-34.1-178.4-64.4-54.9131.700113K195 L199 K200 H201K195-E197 PolarHBondContact O-N 2.73Å; K195-E197 VanDerWaalsContact O-N 3.07Å; E197-L199 VanDerWaalsContact C-N 3.3Å; E197-L199 PolarHBondContact O-N 2.81Å; E197-K200 PolarHBondContact O-N 3.27Å; E197-K200 IonicContact OE1-NZ 3.76Å; E197-K200 PolarHBondContact OE1-NZ 2.67Å; E197-H201 VanDerWaalsContact O-CG 3.31Å; E197-H201 PolarHBondContact O-N 2.88Å; E197-H201 PolarHBondContact O-ND1 3.22Å
198A98.7Very high98.6Very high47 Ų4753.8 Ų53.839%0.38827%0.267SS..Hα-helixtrans-62.4-41.7175.300000110.8N196 H201 R202 A226 T227N196-A198 PolarHBondContact O-N 3.35Å; N196-A198 WeakPolarHBondContact OD1-CB 3.37Å; N196-A198 PolarHBondContact OD1-N 3.25Å; N196-A198 VanDerWaalsContact OD1-N 3.14Å; A198-H201 PolarHBondContact O-N 2.93Å; A198-R202 VanDerWaalsContact O-CB 3.32Å; A198-R202 WeakPolarHBondContact O-CB 3.47Å; A198-R202 PolarHBondContact O-N 3.07Å; A198-A226 HydrophobicContact CB-CB 4.41Å; A198-T227 HydrophobicContact CB-CG2 3.99Å
199L98.7Very high98.6Very high0 Ų056.6 Ų56.60%028%0.282CS..Hα-helixtrans-64.3-43.9175.2174.856.8000112.4L186 L190 N196 E197 R202 L203 T227L186-L199 HydrophobicContact CB-CD1 3.86Å; L186-L199 HydrophobicContact CD2-CD1 3.34Å; L186-L199 HydrophobicContact CG-CD1 4.15Å; L190-L199 HydrophobicContact CD2-CB 4.32Å; L190-L199 HydrophobicContact CD2-CD2 3.77Å; L190-L199 HydrophobicContact CD2-CG 3.7Å; L190-L199 HydrophobicContact CG-CD2 3.98Å; L190-L199 HydrophobicContact CG-CG 3.95Å; N196-L199 HydrophobicContact CB-CB 3.89Å; N196-L199 HydrophobicContact CB-CD2 4.47Å; N196-L199 WeakPolarHBondContact O-CB 3.25Å; N196-L199 PolarHBondContact O-N 2.8Å; N196-L199 PolarHBondContact OD1-N 2.83Å; E197-L199 VanDerWaalsContact C-N 3.3Å; E197-L199 PolarHBondContact O-N 2.81Å; L199-R202 PolarHBondContact O-N 2.99Å; L199-L203 PolarHBondContact O-N 2.7Å; L199-T227 HydrophobicContact CB-CG2 4.31Å
200K98.8Very high98.5Very high68 Ų6860.4 Ų60.430%0.29630%0.297SS..Hα-helixtrans-58.9-49175-68.7175.4-171.9167.80111.9L190 P194 N196 E197 R202 L203 E204L190-K200 HydrophobicContact CD1-CG 4.42Å; L190-K200 HydrophobicContact CD2-CG 3.57Å; P194-K200 WeakPolarHBondContact O-CE 3.47Å; P194-K200 PolarHBondContact O-NZ 2.51Å; P194-K200 VanDerWaalsContact O-NZ 3.13Å; N196-K200 PolarHBondContact O-N 3.28Å; N196-K200 VanDerWaalsContact O-N 3.08Å; E197-K200 PolarHBondContact O-N 3.27Å; E197-K200 IonicContact OE1-NZ 3.76Å; E197-K200 PolarHBondContact OE1-NZ 2.67Å; K200-R202 VanDerWaalsContact C-N 3.31Å; K200-R202 PolarHBondContact O-N 3.13Å; K200-L203 PolarHBondContact O-N 3.39Å; K200-E204 PolarHBondContact O-N 2.68Å; K200-E204 VanDerWaalsContact O-N 3.11Å
201H98.7Very high98.4Very high129 Ų12962.7 Ų62.760%0.59732%0.321SS*.Hα-helixtrans-61.9-40.7178.3-68.1159.5000112.2E197 A198 E204 A205E197-H201 VanDerWaalsContact O-CG 3.31Å; E197-H201 PolarHBondContact O-N 2.88Å; E197-H201 PolarHBondContact O-ND1 3.22Å; A198-H201 PolarHBondContact O-N 2.93Å; H201-E204 PolarHBondContact O-N 2.81Å; H201-A205 WeakPolarHBondContact O-CB 3.48Å; H201-A205 PolarHBondContact O-N 3.17Å
202R98.7Very high98.4Very high23 Ų2362.5 Ų62.59%0.08732%0.322CS..Hα-helixtrans-64.5-43177.3-167177-170.8-161.2-1111.8L186 A198 L199 K200 E204 A205 V206 E223 E224 T227L186-R202 HydrophobicContact CD1-CB 4.45Å; L186-R202 HydrophobicContact CD1-CG 3.98Å; L186-R202 HydrophobicContact CD2-CG 4.45Å; A198-R202 VanDerWaalsContact O-CB 3.32Å; A198-R202 WeakPolarHBondContact O-CB 3.47Å; A198-R202 PolarHBondContact O-N 3.07Å; L199-R202 PolarHBondContact O-N 2.99Å; K200-R202 VanDerWaalsContact C-N 3.31Å; K200-R202 PolarHBondContact O-N 3.13Å; R202-E204 PolarHBondContact O-N 2.93Å; R202-A205 PolarHBondContact O-N 3.01Å; R202-V206 HydrophobicContact CG-CG2 4.4Å; R202-V206 WeakPolarHBondContact O-CG2 3.29Å; R202-V206 PolarHBondContact O-N 3.3Å; R202-E223 IonicContact CZ-OE2 3.62Å; R202-E223 IonicContact NE-OE2 2.7Å; R202-E223 IonicContact NH2-OE2 3.52Å; R202-E223 PolarHBondContact NH2-OE2 3.02Å; R202-E224 IonicContact CZ-OE1 3.87Å; R202-E224 IonicContact NH1-OE1 3.02Å; R202-E224 PolarHBondContact NH1-OE1 3.47Å; R202-E224 IonicContact NH1-OE2 3.69Å; R202-E224 IonicContact NH2-OE1 3.26Å; R202-E224 PolarHBondContact NH2-OE1 3.39Å; R202-T227 HydrophobicContact CB-CG2 4.22Å; R202-T227 VanDerWaalsContact CD-OG1 3.25Å; R202-T227 WeakPolarHBondContact CD-OG1 3.22Å; R202-T227 PolarHBondContact NH1-OG1 3.17Å
203L98.8Very high98.2Very high8 Ų869.3 Ų69.34%0.04236%0.359CS..Hα-helixtrans-58.8-47.1176.417759.9000111.4V183 L186 E187 L190 L199 K200 A205 V206 K207V183-L203 HydrophobicContact CG1-CD1 4.16Å; L186-L203 HydrophobicContact CB-CB 4.12Å; L186-L203 HydrophobicContact CB-CD1 3.83Å; L186-L203 HydrophobicContact CB-CG 4.48Å; L186-L203 HydrophobicContact CD1-CB 4.42Å; E187-L203 HydrophobicContact CG-CD1 3.91Å; E187-L203 HydrophobicContact CG-CD2 3.91Å; L190-L203 HydrophobicContact CD1-CD2 3.44Å; L190-L203 VanDerWaalsContact CD1-CD2 3.44Å; L199-L203 PolarHBondContact O-N 2.7Å; K200-L203 PolarHBondContact O-N 3.39Å; L203-A205 PolarHBondContact O-N 3.15Å; L203-V206 PolarHBondContact O-N 2.94Å; L203-K207 HydrophobicContact CD1-CD 4.16Å; L203-K207 HydrophobicContact CD1-CG 4.17Å; L203-K207 HydrophobicContact CG-CD 4.2Å; L203-K207 WeakPolarHBondContact O-CB 3.17Å; L203-K207 WeakPolarHBondContact O-CG 3.49Å; L203-K207 PolarHBondContact O-N 3.14Å
204E98.6Very high98.1Very high97 Ų9774.4 Ų74.445%0.45338%0.383SS..Hα-helixtrans-63-40.6178.4-70.8-55.6122.100112.3K200 H201 R202 R208K200-E204 PolarHBondContact O-N 2.68Å; K200-E204 VanDerWaalsContact O-N 3.11Å; H201-E204 PolarHBondContact O-N 2.81Å; R202-E204 PolarHBondContact O-N 2.93Å; E204-R208 WeakPolarHBondContact O-CG 3.24Å; E204-R208 PolarHBondContact O-N 3.38Å; E204-R208 PolarHBondContact O-NH1 2.92Å
205A98.5Very high98.1Very high38 Ų3872.3 Ų72.331%0.31437%0.372SS..Hα-helixtrans-63.2-46.8175.300000112.1H201 R202 L203 R208 L209H201-A205 WeakPolarHBondContact O-CB 3.48Å; H201-A205 PolarHBondContact O-N 3.17Å; R202-A205 PolarHBondContact O-N 3.01Å; L203-A205 PolarHBondContact O-N 3.15Å; A205-R208 PolarHBondContact O-N 2.98Å; A205-L209 PolarHBondContact O-N 2.73Å; A205-L209 VanDerWaalsContact O-N 3.08Å
206V98.6Very high98.1Very high10 Ų1065 Ų656%0.06134%0.341CS..Hα-helixtrans-66.6-39.3179.1174.80000111.2T182 V183 L186 R202 L203 R208 L209 R210T182-V206 HydrophobicContact CG2-CB 4.4Å; T182-V206 HydrophobicContact CG2-CG1 3.78Å; T182-V206 HydrophobicContact CG2-CG2 3.93Å; V183-V206 HydrophobicContact CG2-CG1 3.71Å; L186-V206 HydrophobicContact CD1-CB 4.21Å; L186-V206 HydrophobicContact CD1-CG2 3.95Å; R202-V206 HydrophobicContact CG-CG2 4.4Å; R202-V206 WeakPolarHBondContact O-CG2 3.29Å; R202-V206 PolarHBondContact O-N 3.3Å; L203-V206 PolarHBondContact O-N 2.94Å; V206-R208 VanDerWaalsContact C-N 3.29Å; V206-R208 PolarHBondContact O-N 3.27Å; V206-L209 WeakPolarHBondContact O-CB 3.42Å; V206-L209 PolarHBondContact O-N 3.06Å; V206-L209 VanDerWaalsContact O-N 3.16Å; V206-R210 HydrophobicContact CG1-CG 4.05Å; V206-R210 WeakPolarHBondContact O-CG 3.25Å; V206-R210 PolarHBondContact O-N 3.32Å
207K98.6Very high98.1Very high78 Ų7864.7 Ų64.734%0.33934%0.34SS..Hα-helixtrans-57.2-41.6174-82-179.3168.1171.20111.9V183 E187 L203 R210 A211V183-K207 HydrophobicContact CG1-CG 4.23Å; V183-K207 HydrophobicContact CG2-CG 4.4Å; E187-K207 WeakPolarHBondContact OE1-CE 3.26Å; E187-K207 IonicContact OE1-NZ 2.71Å; E187-K207 PolarHBondContact OE1-NZ 3.08Å; L203-K207 HydrophobicContact CD1-CD 4.16Å; L203-K207 HydrophobicContact CD1-CG 4.17Å; L203-K207 HydrophobicContact CG-CD 4.2Å; L203-K207 WeakPolarHBondContact O-CB 3.17Å; L203-K207 WeakPolarHBondContact O-CG 3.49Å; L203-K207 PolarHBondContact O-N 3.14Å; K207-R210 PolarHBondContact O-N 2.9Å; K207-A211 VanDerWaalsContact O-CB 3.31Å; K207-A211 WeakPolarHBondContact O-CB 3.46Å; K207-A211 PolarHBondContact O-N 3.29Å
208R98.3Very high98.1Very high159 Ų15962.6 Ų62.660%0.634%0.335SS*.Hα-helixtrans-64.9-43.2174.5-71.1-172.9-64.9-86.93.9112.7E204 A205 V206 A211 S212E204-R208 WeakPolarHBondContact O-CG 3.24Å; E204-R208 PolarHBondContact O-N 3.38Å; E204-R208 PolarHBondContact O-NH1 2.92Å; A205-R208 PolarHBondContact O-N 2.98Å; V206-R208 VanDerWaalsContact C-N 3.29Å; V206-R208 PolarHBondContact O-N 3.27Å; R208-A211 PolarHBondContact O-N 3.14Å; R208-S212 PolarHBondContact O-N 3.19Å; R208-S212 PolarHBondContact O-OG 3.42Å
209L97.4Very high98Very high63 Ų6360.4 Ų60.433%0.3332%0.317SS..Hα-helixtrans-58.7-50.9175.3-70.3173.2000110.8A205 V206 A211 S212 N213 Q214A205-L209 PolarHBondContact O-N 2.73Å; A205-L209 VanDerWaalsContact O-N 3.08Å; V206-L209 WeakPolarHBondContact O-CB 3.42Å; V206-L209 PolarHBondContact O-N 3.06Å; V206-L209 VanDerWaalsContact O-N 3.16Å; L209-A211 PolarHBondContact O-N 3.16Å; L209-S212 CarbonylContact O-C 3.59Å; L209-S212 WeakPolarHBondContact O-CA 3.34Å; L209-S212 PolarHBondContact O-N 2.87Å; L209-S212 PolarHBondContact O-OG 2.89Å; L209-N213 PolarHBondContact O-N 3.24Å; L209-Q214 HydrophobicContact CB-CB 4.38Å; L209-Q214 HydrophobicContact CD2-CB 4.34Å; L209-Q214 PolarHBondContact O-N 3.17Å
210R97.4Very high98Very high80 Ų8062 Ų6230%0.30233%0.327SS..Hα-helixtrans-65.8-35.5-178.8-64.5-48.6-57.4163.8-7113.1E180 V183 V206 K207 S212 N213 Q214E180-R210 IonicContact OE2-CZ 3.53Å; E180-R210 IonicContact OE2-NH1 2.88Å; V183-R210 HydrophobicContact CG2-CB 4.44Å; V183-R210 HydrophobicContact CG2-CG 3.84Å; V206-R210 HydrophobicContact CG1-CG 4.05Å; V206-R210 WeakPolarHBondContact O-CG 3.25Å; V206-R210 PolarHBondContact O-N 3.32Å; K207-R210 PolarHBondContact O-N 2.9Å; R210-S212 PolarHBondContact O-N 3.26Å; R210-N213 PolarHBondContact O-N 3.29Å; R210-Q214 WeakPolarHBondContact CD-O 2.92Å; R210-Q214 PolarHBondContact NH1-O 2.83Å
211A97.5Very high98Very high89 Ų8958.8 Ų58.874%0.73631%0.313SS*.Hα-helixtrans-61.4-22.4173.300000113.1K207 R208 L209K207-A211 VanDerWaalsContact O-CB 3.31Å; K207-A211 WeakPolarHBondContact O-CB 3.46Å; K207-A211 PolarHBondContact O-N 3.29Å; R208-A211 PolarHBondContact O-N 3.14Å; L209-A211 PolarHBondContact O-N 3.16Å
212S96.9Very high98Very high60 Ų6053.7 Ų53.742%0.4230%0.295SS..THydrogen-bonded Turntrans-100.815.9173.767.70000113.9R208 L209 R210 Q214R208-S212 PolarHBondContact O-N 3.19Å; R208-S212 PolarHBondContact O-OG 3.42Å; L209-S212 CarbonylContact O-C 3.59Å; L209-S212 WeakPolarHBondContact O-CA 3.34Å; L209-S212 PolarHBondContact O-N 2.87Å; L209-S212 PolarHBondContact O-OG 2.89Å; R210-S212 PolarHBondContact O-N 3.26Å; S212-Q214 PolarHBondContact O-N 2.95Å; S212-Q214 WeakPolarHBondContact OG-CG 3.41Å; S212-Q214 PolarHBondContact OG-NE2 3.12Å
213N95.1Very high98Very high146 Ų14656.4 Ų56.478%0.78131%0.309SS*.THydrogen-bonded Turntrans57.422.2-177-62.7-44.6000115L209 R210L209-N213 PolarHBondContact O-N 3.24Å; R210-N213 PolarHBondContact O-N 3.29Å
214Q97.2Very high98Very high109 Ų10956 Ų5651%0.50931%0.307SS..  trans-86.9138.6176-66.7-177.763.400110.9L209 R210 S212L209-Q214 HydrophobicContact CB-CB 4.38Å; L209-Q214 HydrophobicContact CD2-CB 4.34Å; L209-Q214 PolarHBondContact O-N 3.17Å; R210-Q214 WeakPolarHBondContact CD-O 2.92Å; R210-Q214 PolarHBondContact NH1-O 2.83Å; S212-Q214 PolarHBondContact O-N 2.95Å; S212-Q214 WeakPolarHBondContact OG-CG 3.41Å; S212-Q214 PolarHBondContact OG-NE2 3.12Å
215A97.7Very high98.1Very high36 Ų3654 Ų5430%0.29830%0.299SS..  trans-57141.7174.300000111.3T5 Y13 V217T5-A215 HydrophobicContact CG2-CB 4.45Å; Y13-A215 HydrophobicContact CE1-CB 4.04Å; Y13-A215 WeakPolarHBondContact OH-CA 3.45Å; Y13-A215 VanDerWaalsContact OH-CB 3.31Å; Y13-A215 WeakPolarHBondContact OH-CB 3.49Å; A215-V217 VanDerWaalsContact C-N 3.32Å; A215-V217 HydrophobicContact CB-CG2 4.04Å
216S98.2Very high98.1Very high10 Ų1054 Ų547%0.0730%0.299CS..  trans-77.4-22172.464.20000112.6L144 E180 T182L144-S216 WeakPolarHBondContact CD1-O 3.3Å; E180-S216 WeakPolarHBondContact OE1-CB 3.41Å; E180-S216 PolarHBondContact OE1-OG 3.41Å; E180-S216 VanDerWaalsContact OE2-CB 3.28Å; E180-S216 WeakPolarHBondContact OE2-CB 3.33Å; E180-S216 PolarHBondContact OE2-N 3.32Å; E180-S216 PolarHBondContact OE2-OG 3Å; T182-S216 WeakPolarHBondContact CB-OG 3.26Å; T182-S216 PolarHBondContact OG1-OG 2.85Å
217V98.5Very high98.1Very high11 Ų1153.7 Ų53.77%0.06730%0.297CS..  trans-78.5148.7174.4-65.80000111.7T5 Y13 Y15 L144 Y176 A215T5-V217 HydrophobicContact CG2-CG2 3.76Å; Y13-V217 HydrophobicContact CD1-CG2 4.44Å; Y13-V217 HydrophobicContact CD2-CG1 4.14Å; Y13-V217 HydrophobicContact CD2-CG2 3.87Å; Y13-V217 HydrophobicContact CE1-CG2 4.29Å; Y13-V217 HydrophobicContact CE2-CB 4.5Å; Y13-V217 HydrophobicContact CE2-CG1 4.02Å; Y13-V217 HydrophobicContact CE2-CG2 3.69Å; Y13-V217 HydrophobicContact CG-CG2 4.24Å; Y15-V217 HydrophobicContact CE1-CG2 4.27Å; L144-V217 HydrophobicContact CD1-CG1 3.86Å; L144-V217 HydrophobicContact CG-CG1 4.32Å; Y176-V217 HydrophobicContact CD1-CB 4.36Å; A215-V217 VanDerWaalsContact C-N 3.32Å; A215-V217 HydrophobicContact CB-CG2 4.04Å
218P98.5Very high98.1Very high54 Ų5450 Ų5035%0.35128%0.281SS..  cis-77.9151.1-5.131.5-33.7000113K174 V175 Y176K174-P218 HydrophobicContact CB-CB 4.05Å; K174-P218 HydrophobicContact CD-CG 4.25Å; K174-P218 HydrophobicContact CG-CB 4.45Å; V175-P218 VanDerWaalsContact O-CA 3.31Å; V175-P218 WeakPolarHBondContact O-CA 3.34Å; Y176-P218 HydrophobicContact CD1-CB 4.12Å; Y176-P218 HydrophobicContact CD2-CB 4.35Å; Y176-P218 HydrophobicContact CE1-CB 3.69Å; Y176-P218 HydrophobicContact CE1-CG 4.05Å; Y176-P218 HydrophobicContact CE2-CB 3.92Å; Y176-P218 HydrophobicContact CG-CB 4.45Å
219G98.3Very high98.1Very high1 Ų142.4 Ų42.41%0.0125%0.252CS..EExtended strand (participates in β ladder)trans-95.3-162.6155.900000111.1K174 V175 E223K174-G219 CarbonylContact C-O 3.49Å; K174-G219 VanDerWaalsContact CA-O 3.31Å; K174-G219 WeakPolarHBondContact CA-O 3.43Å; V175-G219 PolarHBondContact N-O 2.89Å; V175-G219 PolarHBondContact O-N 3.07Å; V175-G219 VanDerWaalsContact O-N 3.09Å; G219-E223 WeakPolarHBondContact CA-OE2 3.39Å
220T98.7Very high98.2Very high33 Ų3339.4 Ų39.420%0.20224%0.237CC..EExtended strand (participates in β ladder)trans-135.7158.9170.867.30000112.7T171 T173 G222 E223 E224T171-T220 WeakPolarHBondContact O-CB 3.13Å; T173-T220 CarbonylContact O-C 3.5Å; T173-T220 VanDerWaalsContact O-CA 3.27Å; T173-T220 WeakPolarHBondContact O-CA 3.27Å; T220-G222 PolarHBondContact O-N 3.44Å; T220-E223 PolarHBondContact N-OE2 2.98Å; T220-E223 VanDerWaalsContact N-OE2 3.08Å; T220-E223 WeakPolarHBondContact O-CB 3.16Å; T220-E223 PolarHBondContact O-N 3.04Å; T220-E223 VanDerWaalsContact O-N 3.11Å; T220-E223 WeakPolarHBondContact OG1-CG 3.43Å; T220-E223 PolarHBondContact OG1-N 3.16Å; T220-E223 VanDerWaalsContact OG1-N 3.17Å; T220-E224 WeakPolarHBondContact O-CG 3.46Å; T220-E224 PolarHBondContact O-N 2.88Å
221I98.8Very high98.3Very high0 Ų036.1 Ų36.10%023%0.225CC..Hα-helixtrans-56.5-37.6174-66-66.8000111.3V136 L142 L166 L169 T171 T173 V175 E224 L225V136-I221 HydrophobicContact CG1-CD1 4.33Å; L142-I221 HydrophobicContact CD2-CD1 4.35Å; L166-I221 HydrophobicContact CB-CD1 4.49Å; L169-I221 HydrophobicContact CB-CG1 4.11Å; L169-I221 HydrophobicContact CD1-CD1 4.29Å; L169-I221 HydrophobicContact CD1-CG1 4.46Å; T171-I221 PolarHBondContact O-N 2.73Å; T173-I221 HydrophobicContact CG2-CG1 4.42Å; T173-I221 PolarHBondContact O-N 3.45Å; V175-I221 HydrophobicContact CG2-CD1 3.67Å; V175-I221 HydrophobicContact CG2-CG1 3.97Å; I221-E224 PolarHBondContact O-N 3.49Å; I221-L225 HydrophobicContact CG2-CD1 3.94Å; I221-L225 HydrophobicContact CG2-CG 4.32Å; I221-L225 WeakPolarHBondContact O-CB 3.48Å; I221-L225 VanDerWaalsContact O-CG 3.27Å; I221-L225 WeakPolarHBondContact O-CG 3.3Å; I221-L225 PolarHBondContact O-N 2.89Å
222G98.6Very high98.3Very high22 Ų2233.9 Ų33.923%0.22720%0.197CC..Hα-helixtrans-63.6-41.3176.300000113.1T171 T220 L225 A226T171-G222 PolarHBondContact O-N 2.87Å; T220-G222 PolarHBondContact O-N 3.44Å; G222-L225 PolarHBondContact O-N 3.18Å; G222-A226 WeakPolarHBondContact O-CB 3.36Å; G222-A226 PolarHBondContact O-N 2.76Å; G222-A226 VanDerWaalsContact O-N 3.09Å
223E98.8Very high98.4Very high80 Ų8031 Ų3137%0.37418%0.177SC..Hα-helixtrans-64.2-42.1173.6-70.4174.7163.700111.8R202 G219 T220 A226 T227R202-E223 IonicContact CZ-OE2 3.62Å; R202-E223 IonicContact NE-OE2 2.7Å; R202-E223 IonicContact NH2-OE2 3.52Å; R202-E223 PolarHBondContact NH2-OE2 3.02Å; G219-E223 WeakPolarHBondContact CA-OE2 3.39Å; T220-E223 PolarHBondContact N-OE2 2.98Å; T220-E223 VanDerWaalsContact N-OE2 3.08Å; T220-E223 WeakPolarHBondContact O-CB 3.16Å; T220-E223 PolarHBondContact O-N 3.04Å; T220-E223 VanDerWaalsContact O-N 3.11Å; T220-E223 WeakPolarHBondContact OG1-CG 3.43Å; T220-E223 PolarHBondContact OG1-N 3.16Å; T220-E223 VanDerWaalsContact OG1-N 3.17Å; E223-A226 PolarHBondContact O-N 2.85Å; E223-A226 VanDerWaalsContact O-N 3.17Å; E223-T227 PolarHBondContact O-N 2.97Å; E223-T227 PolarHBondContact O-OG1 2.99Å; E223-T227 VanDerWaalsContact O-OG1 3.13Å
224E98.9Very high98.6Very high0 Ų027.1 Ų27.10%016%0.161CC..Hα-helixtrans-64.9-42177.9-60.5-52.3121.100111.8L142 L144 G145 R202 T220 I221 A226 T227 N228 M231L142-E224 HydrophobicContact CD1-CG 4.33Å; L142-E224 HydrophobicContact CD2-CG 4.27Å; L144-E224 WeakPolarHBondContact CA-OE1 3.4Å; L144-E224 WeakPolarHBondContact CD2-OE1 3.46Å; G145-E224 PolarHBondContact N-OE2 3.35Å; R202-E224 IonicContact CZ-OE1 3.87Å; R202-E224 IonicContact NH1-OE1 3.02Å; R202-E224 PolarHBondContact NH1-OE1 3.47Å; R202-E224 IonicContact NH1-OE2 3.69Å; R202-E224 IonicContact NH2-OE1 3.26Å; R202-E224 PolarHBondContact NH2-OE1 3.39Å; T220-E224 WeakPolarHBondContact O-CG 3.46Å; T220-E224 PolarHBondContact O-N 2.88Å; I221-E224 PolarHBondContact O-N 3.49Å; E224-A226 PolarHBondContact O-N 3.08Å; E224-T227 PolarHBondContact O-N 3.46Å; E224-N228 HydrophobicContact CB-CB 4.13Å; E224-N228 WeakPolarHBondContact O-CB 3.48Å; E224-N228 PolarHBondContact O-N 3.01Å; E224-N228 VanDerWaalsContact OE2-CB 3.29Å; E224-N228 WeakPolarHBondContact OE2-CB 3.33Å; E224-N228 PolarHBondContact OE2-ND2 3.29Å; E224-M231 HydrophobicContact CB-CG 4.44Å; E224-M231 HydrophobicContact CB-SD 3.41Å; E224-M231 WeakPolarHBondContact CB-SD 3.3Å; E224-M231 HydrophobicContact CG-SD 4.31Å
225L98.8Very high98.6Very high55 Ų5525.9 Ų25.929%0.28816%0.156SC..Hα-helixtrans-61.1-30.4173.6-71.1171.7000112.6T171 I221 G222 M231 R232T171-L225 HydrophobicContact CG2-CD1 4.28Å; I221-L225 HydrophobicContact CG2-CD1 3.94Å; I221-L225 HydrophobicContact CG2-CG 4.32Å; I221-L225 WeakPolarHBondContact O-CB 3.48Å; I221-L225 VanDerWaalsContact O-CG 3.27Å; I221-L225 WeakPolarHBondContact O-CG 3.3Å; I221-L225 PolarHBondContact O-N 2.89Å; G222-L225 PolarHBondContact O-N 3.18Å; L225-M231 HydrophobicContact CD2-CE 3.89Å; L225-M231 HydrophobicContact CG-CE 4.37Å; L225-R232 WeakPolarHBondContact O-CD 3.49Å; L225-R232 WeakPolarHBondContact O-CG 3.34Å; L225-R232 PolarHBondContact O-NH1 3.01Å
226A98.8Very high98.7Very high38 Ų3828.5 Ų28.531%0.31417%0.17SC..Hα-helixtrans-82.8-29178.700000113.7N196 A198 G222 E223 E224N196-A226 PolarHBondContact ND2-O 3.45Å; A198-A226 HydrophobicContact CB-CB 4.41Å; G222-A226 WeakPolarHBondContact O-CB 3.36Å; G222-A226 PolarHBondContact O-N 2.76Å; G222-A226 VanDerWaalsContact O-N 3.09Å; E223-A226 PolarHBondContact O-N 2.85Å; E223-A226 VanDerWaalsContact O-N 3.17Å; E224-A226 PolarHBondContact O-N 3.08Å
227T98.8Very high98.7Very high4 Ų431.9 Ų31.93%0.02519%0.187CC..Hα-helixtrans-135.1-12.2-166.379.40000116.2A198 L199 R202 E223 E224A198-T227 HydrophobicContact CB-CG2 3.99Å; L199-T227 HydrophobicContact CB-CG2 4.31Å; R202-T227 HydrophobicContact CB-CG2 4.22Å; R202-T227 VanDerWaalsContact CD-OG1 3.25Å; R202-T227 WeakPolarHBondContact CD-OG1 3.22Å; R202-T227 PolarHBondContact NH1-OG1 3.17Å; E223-T227 PolarHBondContact O-N 2.97Å; E223-T227 PolarHBondContact O-OG1 2.99Å; E223-T227 VanDerWaalsContact O-OG1 3.13Å; E224-T227 PolarHBondContact O-N 3.46Å
228N98.9Very high98.7Very high0 Ų031.4 Ų31.40%018%0.184CC..  trans-89.4113.8-177.7-174-30.5000110L142 F143 G145 G146 E224 F230 M231 R232L142-N228 VanDerWaalsContact CD1-ND2 3.34Å; L142-N228 WeakPolarHBondContact CD1-ND2 3.24Å; F143-N228 PolarHBondContact O-ND2 3.48Å; G145-N228 VanDerWaalsContact C-CG 3.48Å; G146-N228 PolarHBondContact N-ND2 3.24Å; G146-N228 PolarHBondContact O-ND2 2.97Å; E224-N228 HydrophobicContact CB-CB 4.13Å; E224-N228 WeakPolarHBondContact O-CB 3.48Å; E224-N228 PolarHBondContact O-N 3.01Å; E224-N228 VanDerWaalsContact OE2-CB 3.29Å; E224-N228 WeakPolarHBondContact OE2-CB 3.33Å; E224-N228 PolarHBondContact OE2-ND2 3.29Å; N228-F230 PolarHBondContact O-N 3.44Å; N228-F230 VanDerWaalsContact O-N 3.08Å; N228-F230 WeakPolarHBondContact OD1-CB 3.29Å; N228-F230 WeakPolarHBondContact OD1-CD2 3.47Å; N228-F230 PolarHBondContact OD1-N 3.14Å; N228-M231 HydrophobicContact CB-CB 4.19Å; N228-M231 HydrophobicContact CB-CG 4.2Å; N228-M231 PolarHBondContact O-N 3.3Å; N228-R232 WeakPolarHBondContact O-CB 3.44Å; N228-R232 WeakPolarHBondContact O-CD 3.49Å; N228-R232 VanDerWaalsContact O-CG 3.24Å; N228-R232 WeakPolarHBondContact O-CG 3.37Å; N228-R232 PolarHBondContact O-N 2.9Å
229P98.8Very high98.7Very high0 Ų030.3 Ų30.30%018%0.175CC..G310 helixtrans-60.3-26.9-175.427.7-37.8000112.5F188 V192 R232 V233 I254F188-P229 HydrophobicContact CD1-CG 4.34Å; F188-P229 HydrophobicContact CE1-CG 4.28Å; V192-P229 HydrophobicContact CB-CB 4.24Å; V192-P229 HydrophobicContact CG1-CB 4.15Å; V192-P229 HydrophobicContact CG2-CB 4.45Å; P229-R232 CarbonylContact O-C 3.49Å; P229-R232 PolarHBondContact O-N 2.94Å; P229-V233 WeakPolarHBondContact O-CG1 3.46Å; P229-V233 PolarHBondContact O-N 2.91Å; P229-I254 HydrophobicContact CB-CD1 4.08Å
230F98.9Very high98.7Very high0 Ų033.6 Ų33.60%020%0.203CC..G310 helixtrans-77-23.3177.3-58.3-84.3000113.3C147 L162 F188 N228 R232 M251 I254 R255 K258C147-F230 HydrophobicContact CB-CB 4.18Å; C147-F230 HydrophobicContact CB-CD1 4.46Å; C147-F230 HydrophobicContact CB-CD2 4.33Å; C147-F230 HydrophobicContact CB-CG 4.08Å; C147-F230 WeakPolarHBondContact SG-CD1 3.31Å; C147-F230 VanDerWaalsContact SG-CE1 3.57Å; C147-F230 VanDerWaalsContact SG-CG 3.51Å; L162-F230 HydrophobicContact CD1-CB 3.73Å; F188-F230 HydrophobicContact CD1-CE2 4.31Å; F188-F230 AromaticContact CE1-CE2 4Å; F188-F230 HydrophobicContact CE1-CE2 4Å; F188-F230 AromaticContact CE1-CZ 3.88Å; F188-F230 HydrophobicContact CE1-CZ 3.88Å; N228-F230 PolarHBondContact O-N 3.44Å; N228-F230 VanDerWaalsContact O-N 3.08Å; N228-F230 WeakPolarHBondContact OD1-CB 3.29Å; N228-F230 WeakPolarHBondContact OD1-CD2 3.47Å; N228-F230 PolarHBondContact OD1-N 3.14Å; F230-R232 VanDerWaalsContact C-N 3.29Å; F230-M251 HydrophobicContact CB-CE 4.43Å; F230-M251 HydrophobicContact CB-SD 4.16Å; F230-M251 HydrophobicContact CD1-SD 3.77Å; F230-M251 HydrophobicContact CG-SD 4.47Å; F230-M251 WeakPolarHBondContact O-CE 3.41Å; F230-I254 HydrophobicContact CD1-CD1 3.64Å; F230-I254 HydrophobicContact CD1-CG1 3.79Å; F230-I254 HydrophobicContact CE1-CB 4.47Å; F230-I254 HydrophobicContact CE1-CD1 3.85Å; F230-I254 HydrophobicContact CE1-CG1 3.58Å; F230-I254 HydrophobicContact CG-CD1 4.1Å; F230-I254 HydrophobicContact CZ-CD1 4.43Å; F230-I254 HydrophobicContact CZ-CG1 4.28Å; F230-R255 HydrophobicContact CE1-CB 3.91Å; F230-K258 HydrophobicContact CZ-CB 4.04Å; F230-K258 HydrophobicContact CZ-CG 4.39Å
231M98.8Very high98.7Very high11 Ų1134.8 Ų34.85%0.05421%0.205CC..G310 helixtrans-88.9-1.3170.1-62.7-158.56700112.7L142 L162 I163 E224 L225 N228L142-M231 HydrophobicContact CD1-CG 4.27Å; L142-M231 HydrophobicContact CD1-SD 3.83Å; L142-M231 HydrophobicContact CD2-SD 4.1Å; L162-M231 HydrophobicContact CB-CG 4.28Å; L162-M231 HydrophobicContact CD1-CG 4.34Å; L162-M231 WeakPolarHBondContact O-CE 3.45Å; I163-M231 HydrophobicContact CD1-CB 4.48Å; E224-M231 HydrophobicContact CB-CG 4.44Å; E224-M231 HydrophobicContact CB-SD 3.41Å; E224-M231 WeakPolarHBondContact CB-SD 3.3Å; E224-M231 HydrophobicContact CG-SD 4.31Å; L225-M231 HydrophobicContact CD2-CE 3.89Å; L225-M231 HydrophobicContact CG-CE 4.37Å; N228-M231 HydrophobicContact CB-CB 4.19Å; N228-M231 HydrophobicContact CB-CG 4.2Å; N228-M231 PolarHBondContact O-N 3.3Å
232R98.8Very high98.7Very high41 Ų4135.1 Ų35.116%0.15521%0.208CC..  trans-12218.8-173.8-65.1173.562.366.67.9112.3E193 N196 L225 N228 P229 F230 S234 E235 V238E193-R232 IonicContact OE1-CZ 3.58Å; E193-R232 IonicContact OE1-NE 2.83Å; E193-R232 PolarHBondContact OE1-NE 3.31Å; E193-R232 IonicContact OE1-NH2 3.23Å; E193-R232 PolarHBondContact OE1-NH2 3.49Å; E193-R232 WeakPolarHBondContact OE2-CD 3.43Å; E193-R232 IonicContact OE2-NE 3.76Å; E193-R232 PolarHBondContact OE2-NE 2.84Å; N196-R232 PolarHBondContact ND2-NE 3.43Å; L225-R232 WeakPolarHBondContact O-CD 3.49Å; L225-R232 WeakPolarHBondContact O-CG 3.34Å; L225-R232 PolarHBondContact O-NH1 3.01Å; N228-R232 WeakPolarHBondContact O-CB 3.44Å; N228-R232 WeakPolarHBondContact O-CD 3.49Å; N228-R232 VanDerWaalsContact O-CG 3.24Å; N228-R232 WeakPolarHBondContact O-CG 3.37Å; N228-R232 PolarHBondContact O-N 2.9Å; P229-R232 CarbonylContact O-C 3.49Å; P229-R232 PolarHBondContact O-N 2.94Å; F230-R232 VanDerWaalsContact C-N 3.29Å; R232-S234 PolarHBondContact O-N 3.29Å; R232-E235 HydrophobicContact CB-CB 4.41Å; R232-E235 HydrophobicContact CB-CG 3.84Å; R232-E235 HydrophobicContact CG-CG 4.36Å; R232-E235 VanDerWaalsContact O-CB 3.23Å; R232-E235 WeakPolarHBondContact O-CB 3.23Å; R232-E235 WeakPolarHBondContact O-CG 3.44Å; R232-E235 PolarHBondContact O-N 3.42Å; R232-V238 HydrophobicContact CB-CG2 4.13Å; R232-V238 WeakPolarHBondContact O-CB 3.48Å; R232-V238 VanDerWaalsContact O-CG2 3.3Å; R232-V238 WeakPolarHBondContact O-CG2 3.32Å
233V98.7Very high98.7Very high0 Ų043 Ų430%024%0.236CC..THydrogen-bonded Turntrans-63.1-10.3-177.1-67.70000115.1F159 I163 P229 V238 L239 P247 A250 M251 I254F159-V233 HydrophobicContact CD2-CG2 3.83Å; F159-V233 HydrophobicContact CE2-CG2 3.9Å; I163-V233 HydrophobicContact CD1-CG2 4.31Å; I163-V233 HydrophobicContact CG1-CG2 4.27Å; P229-V233 WeakPolarHBondContact O-CG1 3.46Å; P229-V233 PolarHBondContact O-N 2.91Å; V233-V238 HydrophobicContact CG1-CG1 4.4Å; V233-L239 VanDerWaalsContact O-CD2 3.25Å; V233-L239 WeakPolarHBondContact O-CD2 3.49Å; V233-P247 HydrophobicContact CB-CB 4.4Å; V233-P247 HydrophobicContact CG2-CB 4.06Å; V233-A250 HydrophobicContact CB-CB 4.3Å; V233-M251 HydrophobicContact CG1-CB 4.04Å; V233-M251 HydrophobicContact CG1-CE 3.99Å; V233-M251 HydrophobicContact CG1-SD 4.44Å; V233-M251 HydrophobicContact CG2-CE 4.05Å; V233-I254 HydrophobicContact CG1-CD1 3.89Å
234S98.3Very high98.7Very high64 Ų6440.2 Ų40.245%0.44823%0.225SC..THydrogen-bonded Turntrans-96.2-5.4172.3-55.70000113.4R232R232-S234 PolarHBondContact O-N 3.29Å
235E98.5Very high98.7Very high83 Ų8346.7 Ų46.739%0.38827%0.265SS..SBendtrans-73.8141.6179.4-67.6-68.5155.700110.7R232 D237 V238 L239R232-E235 HydrophobicContact CB-CB 4.41Å; R232-E235 HydrophobicContact CB-CG 3.84Å; R232-E235 HydrophobicContact CG-CG 4.36Å; R232-E235 VanDerWaalsContact O-CB 3.23Å; R232-E235 WeakPolarHBondContact O-CB 3.23Å; R232-E235 WeakPolarHBondContact O-CG 3.44Å; R232-E235 PolarHBondContact O-N 3.42Å; E235-D237 VanDerWaalsContact C-N 3.26Å; E235-D237 PolarHBondContact O-N 3.46Å; E235-V238 HydrophobicContact CB-CG2 4.32Å; E235-V238 PolarHBondContact O-N 3.36Å; E235-V238 VanDerWaalsContact O-N 3.13Å; E235-L239 WeakPolarHBondContact O-CG 3.48Å; E235-L239 PolarHBondContact O-N 3Å
236P98.5Very high98.7Very high92 Ų9247.4 Ų47.460%0.59727%0.269SS*.Hα-helixtrans-53.7-39.1-178.1-28.635.5000114.2A240P236-A240 WeakPolarHBondContact O-CB 3.37Å; P236-A240 PolarHBondContact O-N 3.49Å
237D98.3Very high98.7Very high81 Ų8147.1 Ų47.143%0.43326%0.264SS..Hα-helixtrans-67.4-41.6-179.4-76.5-8.7000111.8E193 E235 A240 H241E193-D237 HydrophobicContact CG-CB 4.27Å; E235-D237 VanDerWaalsContact C-N 3.26Å; E235-D237 PolarHBondContact O-N 3.46Å; D237-A240 PolarHBondContact O-N 3.1Å; D237-H241 WeakPolarHBondContact O-CB 3.16Å; D237-H241 PolarHBondContact O-N 3.23Å
238V98.8Very high98.7Very high0 Ų049.2 Ų49.20%027%0.274CS..Hα-helixtrans-68.9-42.8177.8-177.50000110.9V192 E193 R232 V233 E235 H241 A242 I254V192-V238 HydrophobicContact CG1-CB 4.33Å; V192-V238 HydrophobicContact CG1-CG1 4Å; V192-V238 HydrophobicContact CG1-CG2 4.1Å; E193-V238 VanDerWaalsContact CD-CG2 3.47Å; E193-V238 HydrophobicContact CG-CG2 3.56Å; R232-V238 HydrophobicContact CB-CG2 4.13Å; R232-V238 WeakPolarHBondContact O-CB 3.48Å; R232-V238 VanDerWaalsContact O-CG2 3.3Å; R232-V238 WeakPolarHBondContact O-CG2 3.32Å; V233-V238 HydrophobicContact CG1-CG1 4.4Å; E235-V238 HydrophobicContact CB-CG2 4.32Å; E235-V238 PolarHBondContact O-N 3.36Å; E235-V238 VanDerWaalsContact O-N 3.13Å; V238-H241 PolarHBondContact O-N 3.44Å; V238-A242 WeakPolarHBondContact O-CB 3.38Å; V238-A242 PolarHBondContact O-N 3.19Å; V238-I254 HydrophobicContact CG1-CD1 4.19Å; V238-I254 HydrophobicContact CG1-CG2 4.47Å
239L98.8Very high98.7Very high31 Ų3154.7 Ų54.716%0.16230%0.298CS..Hα-helixtrans-61.3-43.5175.4-73.8175.9000111.9V233 E235 A242 K243 T244 A250V233-L239 VanDerWaalsContact O-CD2 3.25Å; V233-L239 WeakPolarHBondContact O-CD2 3.49Å; E235-L239 WeakPolarHBondContact O-CG 3.48Å; E235-L239 PolarHBondContact O-N 3Å; L239-A242 CarbonylContact O-C 3.57Å; L239-A242 PolarHBondContact O-N 3.35Å; L239-K243 PolarHBondContact O-N 3Å; L239-T244 CarbonylContact C-O 3.56Å; L239-T244 VanDerWaalsContact CB-O 3.29Å; L239-T244 WeakPolarHBondContact CB-O 3.34Å; L239-T244 HydrophobicContact CD2-CG2 4.43Å; L239-T244 WeakPolarHBondContact CD2-O 3.45Å; L239-T244 PolarHBondContact O-N 3.06Å; L239-A250 HydrophobicContact CD2-CB 4Å
240A98.7Very high98.7Very high71 Ų7154.7 Ų54.759%0.58730%0.298SS*.Hα-helixtrans-63.9-44.6176.600000111.9P236 D237 K243P236-A240 WeakPolarHBondContact O-CB 3.37Å; P236-A240 PolarHBondContact O-N 3.49Å; D237-A240 PolarHBondContact O-N 3.1Å; A240-K243 PolarHBondContact O-N 2.76Å; A240-K243 VanDerWaalsContact O-N 3.14Å
241H98.7Very high98.7Very high57 Ų5754.7 Ų54.726%0.26430%0.298SS..Hα-helixtrans-59-48.5175178.386000111.6T191 V192 D237 V238 K243 E257T191-H241 PolarHBondContact O-CE1 2.92Å; T191-H241 VanDerWaalsContact O-CE1 3.3Å; T191-H241 PolarHBondContact O-ND1 3.32Å; V192-H241 HydrophobicContact CG1-CB 4.13Å; D237-H241 WeakPolarHBondContact O-CB 3.16Å; D237-H241 PolarHBondContact O-N 3.23Å; V238-H241 PolarHBondContact O-N 3.44Å; H241-K243 PolarHBondContact O-N 3.42Å; H241-E257 IonicContact CD2-OE2 3.83Å; H241-E257 IonicContact CE1-OE2 2.81Å; H241-E257 IonicContact NE2-OE1 2.74Å; H241-E257 IonicContact NE2-OE2 3.53Å; H241-E257 PolarHBondContact NE2-OE2 2.9Å
242A98.6Very high98.7Very high7 Ų759.3 Ų59.36%0.05832%0.318CS..THydrogen-bonded Turntrans-74.2-2.2177.900000114.2V238 L239 T244 A250 T253 I254V238-A242 WeakPolarHBondContact O-CB 3.38Å; V238-A242 PolarHBondContact O-N 3.19Å; L239-A242 CarbonylContact O-C 3.57Å; L239-A242 PolarHBondContact O-N 3.35Å; A242-T244 VanDerWaalsContact C-N 3.29Å; A242-T244 HydrophobicContact CB-CG2 3.95Å; A242-T244 PolarHBondContact O-N 3.32Å; A242-A250 HydrophobicContact CB-CB 3.81Å; A242-T253 HydrophobicContact CB-CG2 4.08Å; A242-I254 HydrophobicContact CB-CG2 4.37Å
243K98.5Very high98.7Very high187 Ų18759 Ų5981%0.81332%0.32SS*.THydrogen-bonded Turntrans52.944.9179.5-55177.8-171.8174.70112.5L239 A240 H241L239-K243 PolarHBondContact O-N 3Å; A240-K243 PolarHBondContact O-N 2.76Å; A240-K243 VanDerWaalsContact O-N 3.14Å; H241-K243 PolarHBondContact O-N 3.42Å
244T98.6Very high98.7Very high23 Ų2359 Ų5914%0.14132%0.32CS..  trans-149.9159.5-179.9-171.90000111.4L239 A242 D246 K249 A250L239-T244 CarbonylContact C-O 3.56Å; L239-T244 VanDerWaalsContact CB-O 3.29Å; L239-T244 WeakPolarHBondContact CB-O 3.34Å; L239-T244 HydrophobicContact CD2-CG2 4.43Å; L239-T244 WeakPolarHBondContact CD2-O 3.45Å; L239-T244 PolarHBondContact O-N 3.06Å; A242-T244 VanDerWaalsContact C-N 3.29Å; A242-T244 HydrophobicContact CB-CG2 3.95Å; A242-T244 PolarHBondContact O-N 3.32Å; T244-D246 WeakPolarHBondContact CG2-O 3.48Å; T244-D246 PolarHBondContact OG1-N 3.21Å; T244-D246 VanDerWaalsContact OG1-N 3.16Å; T244-K249 HydrophobicContact CG2-CB 4.11Å; T244-K249 HydrophobicContact CG2-CG 4.24Å; T244-A250 HydrophobicContact CG2-CB 3.82Å
245T98.4Very high98.7Very high135 Ų13556.7 Ų56.783%0.82830%0.302SS*.SBendtrans-1030.3169.958.80000112.3
246D98.7Very high98.7Very high70 Ų7056.4 Ų56.437%0.37430%0.301SS..  trans-99.8113.9-179.5173.14.7000109.7T244 I248 K249 A250T244-D246 WeakPolarHBondContact CG2-O 3.48Å; T244-D246 PolarHBondContact OG1-N 3.21Å; T244-D246 VanDerWaalsContact OG1-N 3.16Å; D246-I248 VanDerWaalsContact C-N 3.25Å; D246-I248 PolarHBondContact O-N 2.93Å; D246-I248 WeakPolarHBondContact OD1-CB 3.34Å; D246-I248 PolarHBondContact OD1-N 3.14Å; D246-K249 HydrophobicContact CB-CB 3.91Å; D246-K249 PolarHBondContact O-N 3.18Å; D246-K249 VanDerWaalsContact O-N 3.16Å; D246-A250 PolarHBondContact O-N 2.87Å
247P98.8Very high98.7Very high32 Ų3254.7 Ų54.721%0.20828%0.284CS..Hα-helixtrans-59.3-30.4179.2-26.336000114.7F159 V233 A250 M251F159-P247 HydrophobicContact CD2-CB 4.19Å; F159-P247 HydrophobicContact CE2-CB 3.58Å; F159-P247 HydrophobicContact CZ-CB 4.43Å; V233-P247 HydrophobicContact CB-CB 4.4Å; V233-P247 HydrophobicContact CG2-CB 4.06Å; P247-A250 PolarHBondContact O-N 2.97Å; P247-M251 WeakPolarHBondContact O-CB 3.46Å; P247-M251 PolarHBondContact O-N 3.44Å
248I98.8Very high98.7Very high49 Ų4951.5 Ų51.525%0.25127%0.267SS..Hα-helixtrans-71.8-42.5177.6-67.9165.5000109.6A155 E156 F159 D246 A250 M251 K252A155-I248 HydrophobicContact CB-CG2 4.12Å; E156-I248 HydrophobicContact CB-CG2 4.41Å; E156-I248 HydrophobicContact CG-CD1 4.27Å; E156-I248 HydrophobicContact CG-CG2 3.74Å; E156-I248 WeakPolarHBondContact OE1-CG2 3.24Å; F159-I248 HydrophobicContact CB-CG1 4.11Å; F159-I248 HydrophobicContact CD1-CG1 4.32Å; F159-I248 HydrophobicContact CD2-CG1 4.13Å; F159-I248 HydrophobicContact CG-CG1 3.92Å; D246-I248 VanDerWaalsContact C-N 3.25Å; D246-I248 PolarHBondContact O-N 2.93Å; D246-I248 WeakPolarHBondContact OD1-CB 3.34Å; D246-I248 PolarHBondContact OD1-N 3.14Å; I248-A250 VanDerWaalsContact C-N 3.31Å; I248-A250 PolarHBondContact O-N 2.74Å; I248-M251 WeakPolarHBondContact O-CB 3.2Å; I248-M251 PolarHBondContact O-N 2.64Å; I248-K252 PolarHBondContact O-N 3.21Å; I248-K252 VanDerWaalsContact O-N 3.07Å
249K98.8Very high98.6Very high114 Ų11454.1 Ų54.150%0.49628%0.281SS..Hα-helixtrans-63.6-39.4172.4-171.8172.6176.6-173.40111.4T244 D246 K252 T253T244-K249 HydrophobicContact CG2-CB 4.11Å; T244-K249 HydrophobicContact CG2-CG 4.24Å; D246-K249 HydrophobicContact CB-CB 3.91Å; D246-K249 PolarHBondContact O-N 3.18Å; D246-K249 VanDerWaalsContact O-N 3.16Å; K249-K252 WeakPolarHBondContact O-CB 3.38Å; K249-K252 PolarHBondContact O-N 3.15Å; K249-T253 PolarHBondContact O-N 3.45Å; K249-T253 PolarHBondContact O-OG1 3.38Å
250A98.9Very high98.6Very high0 Ų061.1 Ų61.10%031%0.305CS..Hα-helixtrans-60.7-49175.400000111.4V233 L239 A242 T244 D246 P247 I248 K252 T253 I254V233-A250 HydrophobicContact CB-CB 4.3Å; L239-A250 HydrophobicContact CD2-CB 4Å; A242-A250 HydrophobicContact CB-CB 3.81Å; T244-A250 HydrophobicContact CG2-CB 3.82Å; D246-A250 PolarHBondContact O-N 2.87Å; P247-A250 PolarHBondContact O-N 2.97Å; I248-A250 VanDerWaalsContact C-N 3.31Å; I248-A250 PolarHBondContact O-N 2.74Å; A250-K252 VanDerWaalsContact C-N 3.3Å; A250-K252 PolarHBondContact O-N 3.3Å; A250-T253 PolarHBondContact O-N 2.9Å; A250-T253 VanDerWaalsContact O-N 3.14Å; A250-I254 WeakPolarHBondContact O-CG1 3.42Å; A250-I254 PolarHBondContact O-N 2.96Å
251M98.9Very high98.5Very high0 Ų063 Ų630%030%0.3CS..Hα-helixtrans-49.5-48.8173176.271.368.300111.9F150 A155 M158 F159 L162 F230 V233 P247 I248 R255F150-M251 HydrophobicContact CE2-CG 4.22Å; F150-M251 HydrophobicContact CZ-CG 3.83Å; F150-M251 HydrophobicContact CZ-SD 3.98Å; A155-M251 HydrophobicContact CB-CB 4.39Å; A155-M251 HydrophobicContact CB-CG 4.13Å; M158-M251 HydrophobicContact CB-CG 4.27Å; M158-M251 HydrophobicContact CB-SD 4.14Å; M158-M251 HydrophobicContact CG-CE 4.19Å; M158-M251 HydrophobicContact CG-CG 4.43Å; M158-M251 HydrophobicContact CG-SD 3.65Å; F159-M251 HydrophobicContact CB-CE 4.4Å; L162-M251 HydrophobicContact CD1-CE 4.23Å; F230-M251 HydrophobicContact CB-CE 4.43Å; F230-M251 HydrophobicContact CB-SD 4.16Å; F230-M251 HydrophobicContact CD1-SD 3.77Å; F230-M251 HydrophobicContact CG-SD 4.47Å; F230-M251 WeakPolarHBondContact O-CE 3.41Å; V233-M251 HydrophobicContact CG1-CB 4.04Å; V233-M251 HydrophobicContact CG1-CE 3.99Å; V233-M251 HydrophobicContact CG1-SD 4.44Å; V233-M251 HydrophobicContact CG2-CE 4.05Å; P247-M251 WeakPolarHBondContact O-CB 3.46Å; P247-M251 PolarHBondContact O-N 3.44Å; I248-M251 WeakPolarHBondContact O-CB 3.2Å; I248-M251 PolarHBondContact O-N 2.64Å; M251-R255 VanDerWaalsContact O-CB 3.26Å; M251-R255 WeakPolarHBondContact O-CB 3.31Å; M251-R255 PolarHBondContact O-N 3.47Å; M251-R255 VanDerWaalsContact O-N 3.14Å
252K98.8Very high98.5Very high109 Ų10963.3 Ų63.347%0.47430%0.302SS..Hα-helixtrans-60.7-52.1177.2-173.9175.3173.5174.50111.8A155 I248 K249 A250 R255 E256A155-K252 HydrophobicContact CB-CB 3.67Å; A155-K252 HydrophobicContact CB-CG 4.42Å; I248-K252 PolarHBondContact O-N 3.21Å; I248-K252 VanDerWaalsContact O-N 3.07Å; K249-K252 WeakPolarHBondContact O-CB 3.38Å; K249-K252 PolarHBondContact O-N 3.15Å; A250-K252 VanDerWaalsContact C-N 3.3Å; A250-K252 PolarHBondContact O-N 3.3Å; K252-R255 PolarHBondContact O-N 3.13Å; K252-E256 WeakPolarHBondContact CE-OE1 3.18Å; K252-E256 WeakPolarHBondContact O-CG 3.49Å; K252-E256 PolarHBondContact O-N 2.86Å
253T98.8Very high98.5Very high33 Ų3366.2 Ų66.220%0.20232%0.315CS..Hα-helixtrans-60.3-50.1-175.2-66.10000111.8A242 K249 A250 R255 E256 E257A242-T253 HydrophobicContact CB-CG2 4.08Å; K249-T253 PolarHBondContact O-N 3.45Å; K249-T253 PolarHBondContact O-OG1 3.38Å; A250-T253 PolarHBondContact O-N 2.9Å; A250-T253 VanDerWaalsContact O-N 3.14Å; T253-R255 VanDerWaalsContact C-N 3.29Å; T253-R255 PolarHBondContact O-N 2.83Å; T253-E256 PolarHBondContact O-N 3.34Å; T253-E257 WeakPolarHBondContact O-CG 3.44Å; T253-E257 PolarHBondContact O-N 3.46Å
254I98.7Very high98.5Very high0 Ų059.5 Ų59.50%029%0.287CS..Hα-helixtrans-70.3-27.1-179.167.1171000112.2F188 V192 P229 F230 V233 V238 A242 A250 K258F188-I254 HydrophobicContact CZ-CB 4.22Å; F188-I254 WeakPolarHBondContact CZ-O 3.42Å; V192-I254 HydrophobicContact CG1-CG2 4.14Å; V192-I254 HydrophobicContact CG2-CG2 4.25Å; P229-I254 HydrophobicContact CB-CD1 4.08Å; F230-I254 HydrophobicContact CD1-CD1 3.64Å; F230-I254 HydrophobicContact CD1-CG1 3.79Å; F230-I254 HydrophobicContact CE1-CB 4.47Å; F230-I254 HydrophobicContact CE1-CD1 3.85Å; F230-I254 HydrophobicContact CE1-CG1 3.58Å; F230-I254 HydrophobicContact CG-CD1 4.1Å; F230-I254 HydrophobicContact CZ-CD1 4.43Å; F230-I254 HydrophobicContact CZ-CG1 4.28Å; V233-I254 HydrophobicContact CG1-CD1 3.89Å; V238-I254 HydrophobicContact CG1-CD1 4.19Å; V238-I254 HydrophobicContact CG1-CG2 4.47Å; A242-I254 HydrophobicContact CB-CG2 4.37Å; A250-I254 WeakPolarHBondContact O-CG1 3.42Å; A250-I254 PolarHBondContact O-N 2.96Å; I254-K258 WeakPolarHBondContact O-CB 3.26Å; I254-K258 PolarHBondContact O-N 2.88Å
255R98.6Very high98.4Very high16 Ų1661.6 Ų61.66%0.0630%0.296CS..Hα-helixtrans-65.9-48172.7-177.965.9-99.1178.8-15.4111.3C147 G148 F150 F230 M251 K252 T253 E257 K258 D259C147-R255 PolarHBondContact O-NH1 3.07Å; G148-R255 WeakPolarHBondContact O-CD 3.46Å; F150-R255 HydrophobicContact CD1-CG 4Å; F150-R255 HydrophobicContact CD2-CB 4.46Å; F150-R255 HydrophobicContact CD2-CG 3.97Å; F150-R255 HydrophobicContact CE1-CB 4.23Å; F150-R255 HydrophobicContact CE1-CG 3.63Å; F150-R255 HydrophobicContact CE2-CB 3.72Å; F150-R255 HydrophobicContact CE2-CG 3.65Å; F150-R255 HydrophobicContact CG-CG 4.14Å; F150-R255 HydrophobicContact CZ-CB 3.58Å; F150-R255 HydrophobicContact CZ-CG 3.46Å; F150-R255 VanDerWaalsContact CZ-CG 3.46Å; F230-R255 HydrophobicContact CE1-CB 3.91Å; M251-R255 VanDerWaalsContact O-CB 3.26Å; M251-R255 WeakPolarHBondContact O-CB 3.31Å; M251-R255 PolarHBondContact O-N 3.47Å; M251-R255 VanDerWaalsContact O-N 3.14Å; K252-R255 PolarHBondContact O-N 3.13Å; T253-R255 VanDerWaalsContact C-N 3.29Å; T253-R255 PolarHBondContact O-N 2.83Å; R255-E257 VanDerWaalsContact C-N 3.28Å; R255-E257 PolarHBondContact O-N 3.06Å; R255-K258 VanDerWaalsContact NH2-CG 3.25Å; R255-K258 PolarHBondContact O-N 3.35Å; R255-D259 IonicContact CZ-OD1 2.98Å; R255-D259 VanDerWaalsContact CZ-OD1 3.26Å; R255-D259 IonicContact NE-OD1 3.36Å; R255-D259 PolarHBondContact NE-OD1 3.49Å; R255-D259 IonicContact NE-OD2 3.39Å; R255-D259 IonicContact NH2-OD1 2.85Å; R255-D259 PolarHBondContact NH2-OD1 2.96Å; R255-D259 PolarHBondContact O-N 3.03Å
256E98.6Very high98.4Very high78 Ų7857.1 Ų57.136%0.36426%0.262SS..Hα-helixtrans-61.6-38.4177.3-73175.5178.100111.4K252 T253 D259 R260K252-E256 WeakPolarHBondContact CE-OE1 3.18Å; K252-E256 WeakPolarHBondContact O-CG 3.49Å; K252-E256 PolarHBondContact O-N 2.86Å; T253-E256 PolarHBondContact O-N 3.34Å; E256-D259 PolarHBondContact O-N 2.99Å; E256-R260 PolarHBondContact O-NE 3.07Å; E256-R260 PolarHBondContact O-NH1 3.45Å; E256-R260 PolarHBondContact O-NH2 3.3Å
257E98.7Very high98.4Very high55 Ų5556.2 Ų56.226%0.25726%0.255SS..Hα-helixtrans-63.3-46.7172.6-71.3172.2-179.600111.9F188 H241 T253 R255 D259 R260 F261F188-E257 HydrophobicContact CE2-CB 4.03Å; F188-E257 HydrophobicContact CZ-CB 4.23Å; H241-E257 IonicContact CD2-OE2 3.83Å; H241-E257 IonicContact CE1-OE2 2.81Å; H241-E257 IonicContact NE2-OE1 2.74Å; H241-E257 IonicContact NE2-OE2 3.53Å; H241-E257 PolarHBondContact NE2-OE2 2.9Å; T253-E257 WeakPolarHBondContact O-CG 3.44Å; T253-E257 PolarHBondContact O-N 3.46Å; R255-E257 VanDerWaalsContact C-N 3.28Å; R255-E257 PolarHBondContact O-N 3.06Å; E257-D259 PolarHBondContact O-N 3.08Å; E257-R260 PolarHBondContact O-N 3.11Å; E257-R260 VanDerWaalsContact O-N 3.1Å; E257-F261 PolarHBondContact O-N 3.43Å
258K98.5Very high98.4Very high14 Ų1457.9 Ų57.96%0.06126%0.258CS..Hα-helixtrans-61.2-34.4177179.256.5-175.9-116.80112.5K184 N185 F188 F230 I254 R255 R260 F261K184-K258 PolarHBondContact O-NZ 3.26Å; N185-K258 VanDerWaalsContact CA-NZ 3.29Å; N185-K258 PolarHBondContact OD1-NZ 3.18Å; F188-K258 HydrophobicContact CB-CD 3.69Å; F188-K258 HydrophobicContact CD1-CB 4.09Å; F188-K258 HydrophobicContact CD1-CD 3.78Å; F188-K258 HydrophobicContact CD1-CG 4.22Å; F188-K258 HydrophobicContact CD2-CB 4.11Å; F188-K258 HydrophobicContact CD2-CD 3.76Å; F188-K258 HydrophobicContact CE1-CB 3.8Å; F188-K258 HydrophobicContact CE1-CD 4.38Å; F188-K258 HydrophobicContact CE1-CG 4.4Å; F188-K258 HydrophobicContact CE2-CB 3.83Å; F188-K258 HydrophobicContact CE2-CD 4.36Å; F188-K258 HydrophobicContact CG-CB 4.24Å; F188-K258 HydrophobicContact CG-CD 3.44Å; F188-K258 VanDerWaalsContact CG-CD 3.44Å; F188-K258 HydrophobicContact CG-CG 4.29Å; F188-K258 HydrophobicContact CZ-CB 3.67Å; F230-K258 HydrophobicContact CZ-CB 4.04Å; F230-K258 HydrophobicContact CZ-CG 4.39Å; I254-K258 WeakPolarHBondContact O-CB 3.26Å; I254-K258 PolarHBondContact O-N 2.88Å; R255-K258 VanDerWaalsContact NH2-CG 3.25Å; R255-K258 PolarHBondContact O-N 3.35Å; K258-R260 PolarHBondContact O-N 3.28Å; K258-F261 HydrophobicContact CD-CB 4.39Å; K258-F261 HydrophobicContact CD-CD1 4.46Å; K258-F261 PolarHBondContact O-N 2.81Å
259D97.6Very high98.4Very high56 Ų5658.6 Ų58.630%0.29926%0.259SS..Hα-helixtrans-64.4-22.4178.8-69.3-19.4000113.2R149 R255 E256 E257R149-D259 WeakPolarHBondContact CG-OD1 3.25Å; R149-D259 IonicContact NE-OD1 2.97Å; R149-D259 PolarHBondContact NE-OD1 3.31Å; R255-D259 IonicContact CZ-OD1 2.98Å; R255-D259 VanDerWaalsContact CZ-OD1 3.26Å; R255-D259 IonicContact NE-OD1 3.36Å; R255-D259 PolarHBondContact NE-OD1 3.49Å; R255-D259 IonicContact NE-OD2 3.39Å; R255-D259 IonicContact NH2-OD1 2.85Å; R255-D259 PolarHBondContact NH2-OD1 2.96Å; R255-D259 PolarHBondContact O-N 3.03Å; E256-D259 PolarHBondContact O-N 2.99Å; E257-D259 PolarHBondContact O-N 3.08Å
260R97.7Very high98.3Very high177 Ų17754 Ų5467%0.66824%0.239SC*.THydrogen-bonded Turntrans-100.50.6178.2-62.1-178.5-66.9-91.50.9114E256 E257 K258E256-R260 PolarHBondContact O-NE 3.07Å; E256-R260 PolarHBondContact O-NH1 3.45Å; E256-R260 PolarHBondContact O-NH2 3.3Å; E257-R260 PolarHBondContact O-N 3.11Å; E257-R260 VanDerWaalsContact O-N 3.1Å; K258-R260 PolarHBondContact O-N 3.28Å
261F96.3Very high98.3Very high110 Ų11058.9 Ų58.948%0.48226%0.261SS..  trans-96.10-179.1-178.9-87.4000112K184 E187 F188 T191 E257 K258K184-F261 WeakPolarHBondContact CE-OXT 2.96Å; K184-F261 HydrophobicContact CG-CD1 4.29Å; K184-F261 HydrophobicContact CG-CE1 4.01Å; K184-F261 PolarHBondContact NZ-O 3.13Å; K184-F261 PolarHBondContact NZ-OXT 2.71Å; E187-F261 HydrophobicContact CB-CZ 4.47Å; F188-F261 HydrophobicContact CB-CD1 4.15Å; F188-F261 HydrophobicContact CB-CE1 4.21Å; F188-F261 HydrophobicContact CD2-CB 4.21Å; F188-F261 HydrophobicContact CD2-CD2 4.37Å; F188-F261 HydrophobicContact CD2-CG 4.13Å; T191-F261 HydrophobicContact CG2-CE2 4.1Å; E257-F261 PolarHBondContact O-N 3.43Å; K258-F261 HydrophobicContact CD-CB 4.39Å; K258-F261 HydrophobicContact CD-CD1 4.46Å; K258-F261 PolarHBondContact O-N 2.81Å

Retrieved 261 of 261 residues in 83.3 ms (Link to these results)

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