A0A3Q0KBH1_SCHMA Loading...

Glyoxalase domain-containing protein 4

AlphaFold DB , UniProt , Accession A0A3Q0KBH1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 294 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M60.1Low90.8Very high72 Ų7238.8 Ų38.836%0.35519%0.193SC..  0520-91.4-179.5-104.400110.4H3 T4 L158 Y174 L211 F252M1-H3 PolarHBondContact O-N 2.75Å; M1-T4 WeakPolarHBondContact CB-OG1 3.48Å; M1-T4 PolarHBondContact O-N 2.76Å; M1-T4 PolarHBondContact O-OG1 3.35Å; M1-L158 WeakPolarHBondContact CE-O 3.32Å; M1-Y174 HydrophobicContact CB-CE1 4.16Å; M1-Y174 HydrophobicContact SD-CE1 4.39Å; M1-L211 HydrophobicContact CE-CD1 4.39Å; M1-F252 HydrophobicContact SD-CE1 4.48Å
2N64.2Low91.4Very high155 Ų15536.5 Ų36.583%0.82918%0.181SC*.THydrogen-bonded Turntrans-70.7-1.9-165.9-77.117.1000115.9
3H87.2Confident91.9Very high140 Ų14034.2 Ų34.265%0.64817%0.17SC*.THydrogen-bonded Turntrans-13219.7-178.8-58.3-65.4000112.2M1 P204M1-H3 PolarHBondContact O-N 2.75Å; H3-P204 HydrophobicContact CB-CG 4.02Å
4T97.4Very high92.1Very high3 Ų333.1 Ų33.12%0.01817%0.169CC..  trans-75.7140.2176-56.60000110.5M1 Y174 Q178 F201 A202 C203 F252M1-T4 WeakPolarHBondContact CB-OG1 3.48Å; M1-T4 PolarHBondContact O-N 2.76Å; M1-T4 PolarHBondContact O-OG1 3.35Å; T4-Y174 HydrophobicContact CG2-CD1 4.1Å; T4-Y174 HydrophobicContact CG2-CD2 3.58Å; T4-Y174 HydrophobicContact CG2-CE1 3.86Å; T4-Y174 HydrophobicContact CG2-CE2 3.32Å; T4-Y174 HydrophobicContact CG2-CG 3.96Å; T4-Y174 VanDerWaalsContact CG2-CZ 3.46Å; T4-Y174 VanDerWaalsContact O-CB 3.31Å; T4-Y174 WeakPolarHBondContact O-CB 3.42Å; T4-Q178 PolarHBondContact O-NE2 3Å; T4-Q178 VanDerWaalsContact O-NE2 3.15Å; T4-F201 HydrophobicContact CG2-CB 3.78Å; T4-F201 HydrophobicContact CG2-CD1 4.34Å; T4-F201 HydrophobicContact CG2-CG 4.34Å; T4-A202 CarbonylContact C-O 3.53Å; T4-A202 WeakPolarHBondContact CA-O 3.41Å; T4-A202 WeakPolarHBondContact CG2-O 3.27Å; T4-C203 HydrophobicContact CG2-CB 4.33Å; T4-F252 HydrophobicContact CG2-CD1 4.49Å; T4-F252 HydrophobicContact CG2-CE1 4.03Å
5R97.7Very high92.1Very high24 Ų2433.5 Ų33.59%0.09117%0.172CC..EExtended strand (participates in β ladder)trans-131.8125.4-173.9-16816552.278.5-0.3111.1L7 E63 D64 Q178 F201 A202 D255 R259R5-L7 PolarHBondContact O-N 3.29Å; R5-E63 PolarHBondContact NH1-O 2.87Å; R5-D64 VanDerWaalsContact CZ-O 3.29Å; R5-D64 PolarHBondContact NE-O 2.82Å; R5-D64 VanDerWaalsContact NH1-C 3.3Å; R5-D64 PolarHBondContact NH1-O 2.99Å; R5-D64 VanDerWaalsContact NH1-O 3.11Å; R5-Q178 VanDerWaalsContact CA-OE1 3.3Å; R5-F201 CarbonylContact O-C 3.52Å; R5-F201 WeakPolarHBondContact O-CA 3.4Å; R5-A202 PolarHBondContact N-O 3.32Å; R5-A202 PolarHBondContact O-N 2.8Å; R5-D255 IonicContact CZ-OD1 2.85Å; R5-D255 IonicContact NE-OD1 2.66Å; R5-D255 IonicContact NH2-OD1 3.12Å; R5-D255 PolarHBondContact NH2-OD1 2.94Å; R5-R259 VanDerWaalsContact NE-NH2 3.16Å
6A98.2Very high92.2Very high6 Ų632.3 Ų32.35%0.0516%0.164CC..EExtended strand (participates in β ladder)trans-64.3128.9171.200000109.6F67 F201A6-F67 HydrophobicContact CB-CD2 3.68Å; A6-F67 HydrophobicContact CB-CE2 4.03Å; A6-F201 HydrophobicContact CB-CD1 3.99Å; A6-F201 HydrophobicContact CB-CE1 3.81Å
7L98.7Very high92.3Very high0 Ų035.5 Ų35.50%018%0.182CC..EExtended strand (participates in β ladder)trans-108.4-62.3-173-61178.5000112.4R5 F67 V68 A200 A202 V253 F258R5-L7 PolarHBondContact O-N 3.29Å; L7-F67 CarbonylContact O-C 3.56Å; L7-F67 VanDerWaalsContact O-CA 3.25Å; L7-F67 WeakPolarHBondContact O-CA 3.39Å; L7-V68 PolarHBondContact O-N 2.79Å; L7-A200 HydrophobicContact CB-CB 4.22Å; L7-A200 WeakPolarHBondContact CB-O 3.4Å; L7-A200 HydrophobicContact CD1-CB 4.34Å; L7-A200 PolarHBondContact N-O 3.18Å; L7-A202 HydrophobicContact CD1-CB 3.87Å; L7-A202 HydrophobicContact CD2-CB 3.78Å; L7-A202 HydrophobicContact CG-CB 4.06Å; L7-V253 HydrophobicContact CD1-CG1 3.51Å; L7-F258 HydrophobicContact CD1-CD1 4.03Å; L7-F258 HydrophobicContact CD1-CE1 3.68Å; L7-F258 HydrophobicContact CD1-CE2 4.18Å; L7-F258 HydrophobicContact CD1-CG 4.43Å; L7-F258 HydrophobicContact CD1-CZ 3.76Å; L7-F258 HydrophobicContact CD2-CD1 4.15Å; L7-F258 HydrophobicContact CD2-CE1 3.71Å; L7-F258 HydrophobicContact CD2-CZ 4.45Å; L7-F258 HydrophobicContact CG-CE1 4.22Å
8H98.9Very high92.4Very high12 Ų1239.6 Ų39.66%0.05620%0.2CC..EExtended strand (participates in β ladder)trans-162.4164.2-173.250.9-99.4000112.4M57 E63 V68 E70 A200H8-M57 HydrophobicContact CB-CE 3.93Å; H8-M57 WeakPolarHBondContact ND1-CE 3.22Å; H8-E63 IonicContact ND1-OE2 2.78Å; H8-V68 WeakPolarHBondContact CA-O 3.36Å; H8-V68 HydrophobicContact CB-CG2 3.74Å; H8-V68 WeakPolarHBondContact CB-O 3.25Å; H8-E70 IonicContact NE2-OE2 3.62Å; H8-A200 WeakPolarHBondContact NE2-CB 3.5Å; H8-A200 PolarHBondContact O-N 2.87Å
9F98.9Very high92.7Very high4 Ų437.6 Ų37.62%0.01819%0.19CC..EExtended strand (participates in β ladder)trans-111.3135.7163.9-162.3-95.1000109.5F11 F67 V68 E70 F86 I89 V140 L142 R198 I199F9-F11 AromaticContact CD1-CD1 3.85Å; F9-F11 HydrophobicContact CD1-CD1 3.85Å; F9-F11 HydrophobicContact CD1-CD2 4.5Å; F9-F11 AromaticContact CD1-CE1 3.42Å; F9-F11 HydrophobicContact CD1-CE1 3.42Å; F9-F11 VanDerWaalsContact CD1-CE1 3.42Å; F9-F11 HydrophobicContact CD1-CE2 4.11Å; F9-F11 HydrophobicContact CD1-CG 4.37Å; F9-F11 AromaticContact CD1-CZ 3.56Å; F9-F11 HydrophobicContact CD1-CZ 3.56Å; F9-F11 AromaticContact CE1-CD1 3.83Å; F9-F11 HydrophobicContact CE1-CD1 3.83Å; F9-F11 AromaticContact CE1-CE1 3.44Å; F9-F11 HydrophobicContact CE1-CE1 3.44Å; F9-F11 VanDerWaalsContact CE1-CE1 3.44Å; F9-F11 HydrophobicContact CE1-CZ 4.04Å; F9-F67 HydrophobicContact CB-CE1 4.05Å; F9-F67 HydrophobicContact CB-CZ 3.97Å; F9-F67 VanDerWaalsContact N-CZ 3.32Å; F9-V68 PolarHBondContact N-O 2.85Å; F9-E70 PolarHBondContact O-N 3.18Å; F9-F86 HydrophobicContact CD1-CD2 4.3Å; F9-F86 HydrophobicContact CD1-CE2 4.27Å; F9-F86 AromaticContact CE1-CD2 3.63Å; F9-F86 HydrophobicContact CE1-CD2 3.63Å; F9-F86 HydrophobicContact CE1-CE2 4.04Å; F9-F86 HydrophobicContact CE1-CG 4.42Å; F9-F86 AromaticContact CZ-CD2 3.75Å; F9-F86 HydrophobicContact CZ-CD2 3.75Å; F9-F86 HydrophobicContact CZ-CE2 4.43Å; F9-I89 HydrophobicContact CB-CD1 4.29Å; F9-V140 HydrophobicContact CB-CG2 4.44Å; F9-V140 HydrophobicContact CD2-CG1 3.79Å; F9-V140 HydrophobicContact CE2-CG1 4.11Å; F9-V140 HydrophobicContact CG-CG1 4.34Å; F9-L142 HydrophobicContact CE2-CD1 4.49Å; F9-L142 HydrophobicContact CE2-CD2 3.81Å; F9-L142 HydrophobicContact CZ-CD2 3.98Å; F9-R198 CarbonylContact C-O 3.59Å; F9-R198 WeakPolarHBondContact CA-O 3.37Å; F9-I199 HydrophobicContact CD2-CB 3.89Å; F9-I199 HydrophobicContact CD2-CG1 4.42Å; F9-I199 HydrophobicContact CE2-CB 4.25Å
10V98.8Very high93Very high10 Ų1036.2 Ų36.26%0.06118%0.183CC..EExtended strand (participates in β ladder)trans-91.7126.7179-173.50000109.7E70 T72 G197 R198V10-E70 CarbonylContact C-O 3.58Å; V10-E70 WeakPolarHBondContact CA-O 3.44Å; V10-E70 HydrophobicContact CB-CB 4.3Å; V10-E70 HydrophobicContact CG1-CB 4.35Å; V10-E70 HydrophobicContact CG1-CG 4.14Å; V10-E70 HydrophobicContact CG2-CB 3.92Å; V10-E70 HydrophobicContact CG2-CG 4.17Å; V10-T72 WeakPolarHBondContact CG1-OG1 3.46Å; V10-G197 WeakPolarHBondContact O-CA 3.38Å; V10-R198 HydrophobicContact CB-CB 4.14Å; V10-R198 HydrophobicContact CG2-CB 3.98Å; V10-R198 PolarHBondContact N-O 2.82Å
11F98.7Very high93.2Very high1 Ų137.1 Ų37.10%0.00419%0.189CC..EExtended strand (participates in β ladder)trans-112.3137.7166.4-64.1-62.2000110.7F9 V13 Y23 V69 E70 L71 T72 F86 I89 Y123 F125F9-F11 AromaticContact CD1-CD1 3.85Å; F9-F11 HydrophobicContact CD1-CD1 3.85Å; F9-F11 HydrophobicContact CD1-CD2 4.5Å; F9-F11 AromaticContact CD1-CE1 3.42Å; F9-F11 HydrophobicContact CD1-CE1 3.42Å; F9-F11 VanDerWaalsContact CD1-CE1 3.42Å; F9-F11 HydrophobicContact CD1-CE2 4.11Å; F9-F11 HydrophobicContact CD1-CG 4.37Å; F9-F11 AromaticContact CD1-CZ 3.56Å; F9-F11 HydrophobicContact CD1-CZ 3.56Å; F9-F11 AromaticContact CE1-CD1 3.83Å; F9-F11 HydrophobicContact CE1-CD1 3.83Å; F9-F11 AromaticContact CE1-CE1 3.44Å; F9-F11 HydrophobicContact CE1-CE1 3.44Å; F9-F11 VanDerWaalsContact CE1-CE1 3.44Å; F9-F11 HydrophobicContact CE1-CZ 4.04Å; F11-V13 HydrophobicContact CB-CG1 4.28Å; F11-Y23 WeakPolarHBondContact CD2-OH 3.46Å; F11-V69 HydrophobicContact CD2-CG1 3.47Å; F11-V69 VanDerWaalsContact CD2-CG1 3.47Å; F11-V69 HydrophobicContact CE2-CG1 3.87Å; F11-V69 HydrophobicContact CE2-CG2 4.3Å; F11-E70 PolarHBondContact N-O 3.38Å; F11-L71 HydrophobicContact CB-CD2 4.46Å; F11-T72 PolarHBondContact O-N 3.03Å; F11-F86 HydrophobicContact CE1-CD1 4.2Å; F11-F86 AromaticContact CE1-CD2 3.91Å; F11-F86 HydrophobicContact CE1-CD2 3.91Å; F11-F86 AromaticContact CE1-CE1 3.95Å; F11-F86 HydrophobicContact CE1-CE1 3.95Å; F11-F86 AromaticContact CE1-CE2 3.64Å; F11-F86 HydrophobicContact CE1-CE2 3.64Å; F11-F86 HydrophobicContact CE1-CG 4.18Å; F11-F86 AromaticContact CE1-CZ 3.65Å; F11-F86 HydrophobicContact CE1-CZ 3.65Å; F11-F86 HydrophobicContact CZ-CD2 4.34Å; F11-F86 HydrophobicContact CZ-CE1 4.14Å; F11-F86 AromaticContact CZ-CE2 3.61Å; F11-F86 HydrophobicContact CZ-CE2 3.61Å; F11-F86 AromaticContact CZ-CZ 3.49Å; F11-F86 HydrophobicContact CZ-CZ 3.49Å; F11-F86 VanDerWaalsContact CZ-CZ 3.49Å; F11-I89 HydrophobicContact CE2-CD1 3.81Å; F11-I89 HydrophobicContact CZ-CD1 3.73Å; F11-I89 HydrophobicContact CZ-CG1 4.36Å; F11-Y123 HydrophobicContact CB-CD2 4.32Å; F11-Y123 HydrophobicContact CB-CE2 4.01Å; F11-Y123 AromaticContact CD1-CD1 3.43Å; F11-Y123 HydrophobicContact CD1-CD1 3.43Å; F11-Y123 VanDerWaalsContact CD1-CD1 3.43Å; F11-Y123 HydrophobicContact CD1-CD2 4.02Å; F11-Y123 AromaticContact CD1-CE1 3.63Å; F11-Y123 HydrophobicContact CD1-CE1 3.63Å; F11-Y123 HydrophobicContact CD1-CE2 4.19Å; F11-Y123 AromaticContact CD1-CG 3.63Å; F11-Y123 HydrophobicContact CD1-CG 3.63Å; F11-Y123 AromaticContact CD1-CZ 4Å; F11-Y123 AromaticContact CE1-CD1 3.62Å; F11-Y123 HydrophobicContact CE1-CD1 3.62Å; F11-Y123 HydrophobicContact CE1-CE1 4.24Å; F11-Y123 AromaticContact CE1-CG 3.82Å; F11-Y123 HydrophobicContact CE1-CG 3.82Å; F11-Y123 HydrophobicContact CG-CD1 4.36Å; F11-Y123 HydrophobicContact CG-CD2 4.17Å; F11-Y123 HydrophobicContact CG-CE1 4.49Å; F11-Y123 HydrophobicContact CG-CE2 4.29Å; F11-Y123 HydrophobicContact CG-CG 4.19Å; F11-F125 AromaticContact CE2-CZ 3.87Å; F11-F125 HydrophobicContact CE2-CZ 3.87Å; F11-F125 HydrophobicContact CZ-CZ 4.29Å
12K98.1Very high95Very high11 Ų1133.7 Ų33.75%0.04817%0.172CC..EExtended strand (participates in β ladder)trans-85.6125.7167.8-57.9-171.3-172.381.40109Y49 T72 Y80 Y123 F196K12-Y49 HydrophobicContact CD-CE2 4.37Å; K12-T72 CarbonylContact C-O 3.55Å; K12-T72 WeakPolarHBondContact CA-O 3.48Å; K12-Y80 HydrophobicContact CB-CD1 4.12Å; K12-Y80 HydrophobicContact CB-CD2 3.97Å; K12-Y80 HydrophobicContact CB-CE1 3.85Å; K12-Y80 HydrophobicContact CB-CE2 3.7Å; K12-Y80 HydrophobicContact CB-CG 4.18Å; K12-Y80 HydrophobicContact CD-CD1 4.21Å; K12-Y80 HydrophobicContact CD-CE1 3.73Å; K12-Y80 HydrophobicContact CG-CE1 4.43Å; K12-Y123 PolarHBondContact O-OH 2.89Å; K12-F196 VanDerWaalsContact NZ-CD2 3.3Å; K12-F196 VanDerWaalsContact NZ-CE1 3.31Å; K12-F196 PolarHBondContact NZ-O 2.92Å
13V97.5Very high96.7Very high6 Ų626.4 Ų26.44%0.03613%0.133CC..EExtended strand (participates in β ladder)trans-124144.4-174.4-58.60000110.7F11 T19 L71 T72 Y73F11-V13 HydrophobicContact CB-CG1 4.28Å; V13-T19 HydrophobicContact CB-CG2 4.18Å; V13-T19 HydrophobicContact CG1-CG2 3.84Å; V13-T19 HydrophobicContact CG2-CG2 4.31Å; V13-L71 HydrophobicContact CG1-CD2 4.01Å; V13-L71 HydrophobicContact CG2-CB 4.27Å; V13-T72 PolarHBondContact N-O 2.87Å; V13-Y73 VanDerWaalsContact O-CD2 3.29Å; V13-Y73 WeakPolarHBondContact O-CD2 3.4Å
14A94.6Very high97.2Very high19 Ų1923 Ų2316%0.15712%0.116CC..SBendtrans-111.6-18.5-177.900000114Y73 G78 Y80A14-Y73 WeakPolarHBondContact O-CE2 3.43Å; A14-G78 VanDerWaalsContact CB-O 3.26Å; A14-G78 WeakPolarHBondContact CB-O 3.37Å; A14-Y80 HydrophobicContact CB-CD2 4.3Å; A14-Y80 HydrophobicContact CB-CE2 4.32Å
15N92.7Very high97.3Very high39 Ų3927.8 Ų27.821%0.20913%0.134CC..  trans-123.895.7176.8-174.4-20.6000110.2N17 E18 T19N15-N17 VanDerWaalsContact C-N 3.33Å; N15-N17 PolarHBondContact O-N 2.8Å; N15-N17 PolarHBondContact OD1-N 3.12Å; N15-E18 HydrophobicContact CB-CB 4.49Å; N15-E18 WeakPolarHBondContact ND2-CG 3.32Å; N15-E18 PolarHBondContact ND2-OE1 3.17Å; N15-E18 PolarHBondContact ND2-OE2 2.93Å; N15-E18 PolarHBondContact OD1-N 3.08Å; N15-T19 WeakPolarHBondContact O-CB 3.21Å; N15-T19 PolarHBondContact O-N 3.33Å; N15-T19 PolarHBondContact O-OG1 2.88Å
16R94.1Very high97.3Very high14 Ų1426.7 Ų26.75%0.05313%0.13CC..Hα-helixtrans-63.1-35.6-176.2-68.6-167.7-76.3171.14.4113.5I20 E36 Y73 Y75 A275 I276 D279R16-I20 WeakPolarHBondContact O-CB 3.05Å; R16-I20 WeakPolarHBondContact O-CG2 3.44Å; R16-I20 PolarHBondContact O-N 3.45Å; R16-E36 IonicContact NH1-OE1 2.8Å; R16-E36 PolarHBondContact NH1-OE1 2.83Å; R16-E36 VanDerWaalsContact NH1-OE1 3.14Å; R16-Y73 VanDerWaalsContact CD-CG 3.44Å; R16-Y73 HydrophobicContact CG-CD1 4.12Å; R16-Y73 HydrophobicContact CG-CD2 3.49Å; R16-Y73 VanDerWaalsContact CG-CD2 3.49Å; R16-Y73 HydrophobicContact CG-CE2 4.02Å; R16-Y73 HydrophobicContact CG-CG 3.56Å; R16-Y75 PolarHBondContact NH1-OH 3.33Å; R16-Y75 PolarHBondContact NH2-OH 2.72Å; R16-Y75 VanDerWaalsContact NH2-OH 3.16Å; R16-A275 PolarHBondContact NH2-O 3.08Å; R16-I276 HydrophobicContact CB-CD1 3.91Å; R16-I276 HydrophobicContact CB-CG1 3.84Å; R16-D279 IonicContact CZ-OD2 3.8Å; R16-D279 IonicContact NE-OD2 3.66Å; R16-D279 VanDerWaalsContact NH2-CG 3.26Å; R16-D279 IonicContact NH2-OD2 3.29Å; R16-D279 PolarHBondContact NH2-OD2 3.24Å
17N93.2Very high97.3Very high88 Ų8826.4 Ų26.447%0.47113%0.127SC..Hα-helixtrans-66.1-55.7-178.2-84.2-43.4000112.2N15 T19 I20 D21 I276N15-N17 VanDerWaalsContact C-N 3.33Å; N15-N17 PolarHBondContact O-N 2.8Å; N15-N17 PolarHBondContact OD1-N 3.12Å; N17-T19 VanDerWaalsContact C-N 3.27Å; N17-T19 PolarHBondContact O-N 3.39Å; N17-I20 WeakPolarHBondContact O-CG2 3.19Å; N17-I20 PolarHBondContact O-N 3.39Å; N17-D21 WeakPolarHBondContact O-CB 3.03Å; N17-D21 PolarHBondContact O-N 2.92Å; N17-I276 VanDerWaalsContact OD1-CG2 3.27Å; N17-I276 WeakPolarHBondContact OD1-CG2 3.47Å
18E95.2Very high97.3Very high108 Ų10827.9 Ų27.951%0.50514%0.143SC..Hα-helixtrans-64.1-38178.2-72171.5-162.800111.1N15 F22 P120N15-E18 HydrophobicContact CB-CB 4.49Å; N15-E18 WeakPolarHBondContact ND2-CG 3.32Å; N15-E18 PolarHBondContact ND2-OE1 3.17Å; N15-E18 PolarHBondContact ND2-OE2 2.93Å; N15-E18 PolarHBondContact OD1-N 3.08Å; E18-F22 WeakPolarHBondContact O-CB 3.24Å; E18-F22 PolarHBondContact O-N 3.12Å; E18-P120 HydrophobicContact CB-CB 4.32Å; E18-P120 HydrophobicContact CB-CG 3.77Å
19T97.8Very high97.3Very high2 Ų227.6 Ų27.61%0.01214%0.142CC..Hα-helixtrans-59.8-53.7178-62.10000109.8V13 N15 N17 D21 F22 Y23 L71V13-T19 HydrophobicContact CB-CG2 4.18Å; V13-T19 HydrophobicContact CG1-CG2 3.84Å; V13-T19 HydrophobicContact CG2-CG2 4.31Å; N15-T19 WeakPolarHBondContact O-CB 3.21Å; N15-T19 PolarHBondContact O-N 3.33Å; N15-T19 PolarHBondContact O-OG1 2.88Å; N17-T19 VanDerWaalsContact C-N 3.27Å; N17-T19 PolarHBondContact O-N 3.39Å; T19-D21 VanDerWaalsContact C-N 3.32Å; T19-D21 PolarHBondContact O-N 2.95Å; T19-F22 WeakPolarHBondContact O-CB 3.45Å; T19-F22 PolarHBondContact O-N 3.15Å; T19-Y23 HydrophobicContact CG2-CD2 3.79Å; T19-Y23 HydrophobicContact CG2-CE2 3.63Å; T19-Y23 WeakPolarHBondContact O-CD2 3.18Å; T19-Y23 PolarHBondContact O-N 2.94Å; T19-Y23 VanDerWaalsContact O-N 3.12Å; T19-L71 HydrophobicContact CG2-CD1 3.69Å; T19-L71 HydrophobicContact CG2-CD2 4.01Å; T19-L71 HydrophobicContact CG2-CG 4.41Å
20I97.9Very high97.3Very high10 Ų1034.6 Ų34.65%0.05117%0.172CC..Hα-helixtrans-68.5-33.4-175.1-16162.3000112.6R16 N17 Y23 K24 V31 I58 L272 I276R16-I20 WeakPolarHBondContact O-CB 3.05Å; R16-I20 WeakPolarHBondContact O-CG2 3.44Å; R16-I20 PolarHBondContact O-N 3.45Å; N17-I20 WeakPolarHBondContact O-CG2 3.19Å; N17-I20 PolarHBondContact O-N 3.39Å; I20-Y23 PolarHBondContact O-N 3.47Å; I20-K24 HydrophobicContact CD1-CD 4.05Å; I20-K24 HydrophobicContact CD1-CG 4.1Å; I20-K24 HydrophobicContact CG1-CD 3.66Å; I20-K24 HydrophobicContact CG1-CG 4.09Å; I20-K24 WeakPolarHBondContact O-CB 3.29Å; I20-K24 WeakPolarHBondContact O-CG 3.39Å; I20-K24 PolarHBondContact O-N 3.01Å; I20-V31 HydrophobicContact CD1-CG2 3.64Å; I20-V31 HydrophobicContact CG1-CG2 4.39Å; I20-I58 HydrophobicContact CD1-CD1 3.58Å; I20-L272 HydrophobicContact CB-CD2 4.37Å; I20-L272 HydrophobicContact CD1-CD2 3.62Å; I20-L272 HydrophobicContact CG1-CD2 3.66Å; I20-I276 HydrophobicContact CG2-CD1 4.35Å
21D97.4Very high97.3Very high56 Ų5634.8 Ų34.830%0.29917%0.173SC..Hα-helixtrans-61.6-44.7172.6-175.762.7000111.4N17 T19 R25 I26N17-D21 WeakPolarHBondContact O-CB 3.03Å; N17-D21 PolarHBondContact O-N 2.92Å; T19-D21 VanDerWaalsContact C-N 3.32Å; T19-D21 PolarHBondContact O-N 2.95Å; D21-R25 VanDerWaalsContact CG-NE 3.32Å; D21-R25 WeakPolarHBondContact O-CA 3.31Å; D21-R25 WeakPolarHBondContact O-CB 3.47Å; D21-R25 PolarHBondContact O-N 2.66Å; D21-R25 WeakPolarHBondContact OD1-CB 3.39Å; D21-R25 WeakPolarHBondContact OD1-CD 3.31Å; D21-R25 IonicContact OD1-CZ 2.69Å; D21-R25 IonicContact OD1-NE 2.72Å; D21-R25 PolarHBondContact OD1-NE 2.94Å; D21-R25 IonicContact OD1-NH2 3.93Å; D21-R25 IonicContact OD2-CZ 3.79Å; D21-R25 VanDerWaalsContact OD2-CZ 3.29Å; D21-R25 IonicContact OD2-NE 3.58Å; D21-R25 PolarHBondContact OD2-NE 2.75Å; D21-R25 VanDerWaalsContact OD2-NE 3.08Å; D21-R25 IonicContact OD2-NH2 3.92Å; D21-R25 PolarHBondContact OD2-NH2 3.16Å; D21-I26 PolarHBondContact O-N 3.01Å
22F98.7Very high97.3Very high0 Ų035.2 Ų35.20%018%0.175CC..Iπ-helixtrans-56.9-55.5174.7173.9-98.8000111.9E18 T19 K24 I26 L27 W105 V117 A119 P120 F125E18-F22 WeakPolarHBondContact O-CB 3.24Å; E18-F22 PolarHBondContact O-N 3.12Å; T19-F22 WeakPolarHBondContact O-CB 3.45Å; T19-F22 PolarHBondContact O-N 3.15Å; F22-K24 PolarHBondContact O-N 3.25Å; F22-I26 HydrophobicContact CD2-CB 4.13Å; F22-I26 HydrophobicContact CD2-CG1 4.25Å; F22-I26 HydrophobicContact CD2-CG2 4.36Å; F22-I26 HydrophobicContact CE2-CG2 4.32Å; F22-I26 WeakPolarHBondContact O-CA 3.38Å; F22-I26 WeakPolarHBondContact O-CB 3.4Å; F22-I26 PolarHBondContact O-N 3.33Å; F22-I26 VanDerWaalsContact O-N 3.09Å; F22-L27 HydrophobicContact CD1-CD1 4.19Å; F22-L27 HydrophobicContact CD1-CG 4.4Å; F22-L27 HydrophobicContact CE1-CD1 3.4Å; F22-L27 HydrophobicContact CE1-CD2 4.5Å; F22-L27 HydrophobicContact CE1-CG 3.82Å; F22-L27 HydrophobicContact CE2-CG 4.48Å; F22-L27 HydrophobicContact CZ-CD1 3.78Å; F22-L27 HydrophobicContact CZ-CD2 4.08Å; F22-L27 HydrophobicContact CZ-CG 3.87Å; F22-L27 PolarHBondContact O-N 3.05Å; F22-W105 HydrophobicContact CB-CH2 4.15Å; F22-W105 HydrophobicContact CB-CZ2 4.26Å; F22-W105 AromaticContact CD2-CD2 3.84Å; F22-W105 HydrophobicContact CD2-CD2 3.84Å; F22-W105 AromaticContact CD2-CE2 3.46Å; F22-W105 VanDerWaalsContact CD2-CE2 3.46Å; F22-W105 HydrophobicContact CD2-CE3 4.42Å; F22-W105 HydrophobicContact CD2-CG 4.21Å; F22-W105 HydrophobicContact CD2-CH2 4.32Å; F22-W105 AromaticContact CD2-CZ2 3.74Å; F22-W105 HydrophobicContact CD2-CZ2 3.74Å; F22-W105 AromaticContact CD2-NE1 3.61Å; F22-W105 AromaticContact CE2-CD1 3.88Å; F22-W105 HydrophobicContact CE2-CD2 4.39Å; F22-W105 AromaticContact CE2-CE2 3.99Å; F22-W105 HydrophobicContact CE2-CG 4.32Å; F22-W105 AromaticContact CE2-NE1 3.62Å; F22-W105 HydrophobicContact CG-CZ2 4.35Å; F22-V117 HydrophobicContact CE2-CG2 4.02Å; F22-V117 HydrophobicContact CZ-CG2 4.02Å; F22-A119 HydrophobicContact CD1-CB 3.54Å; F22-A119 HydrophobicContact CE1-CB 3.37Å; F22-A119 HydrophobicContact CG-CB 4.22Å; F22-A119 HydrophobicContact CZ-CB 3.92Å; F22-P120 HydrophobicContact CB-CG 4.5Å; F22-F125 AromaticContact CE1-CD2 3.95Å; F22-F125 HydrophobicContact CE1-CD2 3.95Å; F22-F125 AromaticContact CE1-CE2 3.95Å; F22-F125 HydrophobicContact CE1-CE2 3.95Å; F22-F125 AromaticContact CZ-CD2 3.92Å; F22-F125 HydrophobicContact CZ-CD2 3.92Å; F22-F125 HydrophobicContact CZ-CE2 4.38Å; F22-F125 HydrophobicContact CZ-CG 4.41Å
23Y98.8Very high97.3Very high1 Ų134.9 Ų34.90%0.00417%0.174CC..Iπ-helixtrans-66.9-39.3-175.5-72.6-80.9000112.6F11 T19 I20 L27 G28 M29 I58 V69 L71 A119 F125F11-Y23 WeakPolarHBondContact CD2-OH 3.46Å; T19-Y23 HydrophobicContact CG2-CD2 3.79Å; T19-Y23 HydrophobicContact CG2-CE2 3.63Å; T19-Y23 WeakPolarHBondContact O-CD2 3.18Å; T19-Y23 PolarHBondContact O-N 2.94Å; T19-Y23 VanDerWaalsContact O-N 3.12Å; I20-Y23 PolarHBondContact O-N 3.47Å; Y23-L27 HydrophobicContact CD1-CD1 3.94Å; Y23-L27 HydrophobicContact CE1-CD1 4.24Å; Y23-L27 WeakPolarHBondContact O-CB 3.48Å; Y23-G28 PolarHBondContact O-N 2.64Å; Y23-M29 HydrophobicContact CD1-SD 3.77Å; Y23-M29 WeakPolarHBondContact O-CB 3.34Å; Y23-M29 PolarHBondContact O-N 3.24Å; Y23-I58 VanDerWaalsContact CB-CD1 3.46Å; Y23-I58 HydrophobicContact CD1-CG2 4.33Å; Y23-I58 HydrophobicContact CG-CD1 4.47Å; Y23-I58 HydrophobicContact CG-CG2 4.25Å; Y23-V69 HydrophobicContact CE1-CB 4.3Å; Y23-V69 HydrophobicContact CE1-CG1 4.04Å; Y23-V69 HydrophobicContact CE1-CG2 4.1Å; Y23-L71 HydrophobicContact CD2-CD1 4Å; Y23-L71 HydrophobicContact CD2-CD2 4.18Å; Y23-L71 HydrophobicContact CE2-CD1 4.23Å; Y23-L71 HydrophobicContact CE2-CD2 3.57Å; Y23-A119 HydrophobicContact CE2-CB 4.43Å; Y23-F125 HydrophobicContact CE1-CE1 4.22Å; Y23-F125 HydrophobicContact CE1-CE2 4.27Å; Y23-F125 AromaticContact CE1-CZ 3.62Å; Y23-F125 HydrophobicContact CE1-CZ 3.62Å; Y23-F125 AromaticContact CZ-CZ 3.95Å; Y23-F125 WeakPolarHBondContact OH-CZ 3.35Å
24K98.5Very high97.3Very high69 Ų6935.1 Ų35.130%0.318%0.175SC..Iπ-helixtrans-80.1-58.3-179.9-67.417968.7-1780112.6I20 F22 G28 V31 I58 D269I20-K24 HydrophobicContact CD1-CD 4.05Å; I20-K24 HydrophobicContact CD1-CG 4.1Å; I20-K24 HydrophobicContact CG1-CD 3.66Å; I20-K24 HydrophobicContact CG1-CG 4.09Å; I20-K24 WeakPolarHBondContact O-CB 3.29Å; I20-K24 WeakPolarHBondContact O-CG 3.39Å; I20-K24 PolarHBondContact O-N 3.01Å; F22-K24 PolarHBondContact O-N 3.25Å; K24-G28 WeakPolarHBondContact O-CA 3.24Å; K24-G28 PolarHBondContact O-N 3.08Å; K24-V31 HydrophobicContact CD-CG2 4.28Å; K24-I58 HydrophobicContact CG-CD1 3.82Å; K24-D269 WeakPolarHBondContact CE-OD1 3.23Å; K24-D269 IonicContact NZ-OD1 3.02Å; K24-D269 PolarHBondContact NZ-OD1 3.48Å; K24-D269 IonicContact NZ-OD2 3.99Å; K24-D269 PolarHBondContact NZ-OD2 2.55Å
25R98.2Very high97.5Very high104 Ų10434.8 Ų34.839%0.39217%0.17SC..Iπ-helixtrans-77.9-38.4-170.4-171.2176.460.4822.2111.9D21 R99D21-R25 VanDerWaalsContact CG-NE 3.32Å; D21-R25 WeakPolarHBondContact O-CA 3.31Å; D21-R25 WeakPolarHBondContact O-CB 3.47Å; D21-R25 PolarHBondContact O-N 2.66Å; D21-R25 WeakPolarHBondContact OD1-CB 3.39Å; D21-R25 WeakPolarHBondContact OD1-CD 3.31Å; D21-R25 IonicContact OD1-CZ 2.69Å; D21-R25 IonicContact OD1-NE 2.72Å; D21-R25 PolarHBondContact OD1-NE 2.94Å; D21-R25 IonicContact OD1-NH2 3.93Å; D21-R25 IonicContact OD2-CZ 3.79Å; D21-R25 VanDerWaalsContact OD2-CZ 3.29Å; D21-R25 IonicContact OD2-NE 3.58Å; D21-R25 PolarHBondContact OD2-NE 2.75Å; D21-R25 VanDerWaalsContact OD2-NE 3.08Å; D21-R25 IonicContact OD2-NH2 3.92Å; D21-R25 PolarHBondContact OD2-NH2 3.16Å; R25-R99 VanDerWaalsContact O-CD 3.25Å; R25-R99 WeakPolarHBondContact O-CD 3.4Å; R25-R99 PolarHBondContact O-NE 3.16Å
26I98.4Very high97.7Very high0 Ų035.5 Ų35.50%017%0.172CC..Iπ-helixtrans-87.6-57.5-177.5-49-54.8000110.1D21 F22 G28 R99 I100 L104 W105D21-I26 PolarHBondContact O-N 3.01Å; F22-I26 HydrophobicContact CD2-CB 4.13Å; F22-I26 HydrophobicContact CD2-CG1 4.25Å; F22-I26 HydrophobicContact CD2-CG2 4.36Å; F22-I26 HydrophobicContact CE2-CG2 4.32Å; F22-I26 WeakPolarHBondContact O-CA 3.38Å; F22-I26 WeakPolarHBondContact O-CB 3.4Å; F22-I26 PolarHBondContact O-N 3.33Å; F22-I26 VanDerWaalsContact O-N 3.09Å; I26-G28 PolarHBondContact O-N 3.32Å; I26-R99 PolarHBondContact O-NE 3.01Å; I26-R99 PolarHBondContact O-NH2 3.48Å; I26-R99 VanDerWaalsContact O-NH2 3.07Å; I26-I100 HydrophobicContact CG2-CD1 4.18Å; I26-I100 HydrophobicContact CG2-CG1 3.62Å; I26-L104 HydrophobicContact CD1-CB 3.73Å; I26-L104 VanDerWaalsContact CD1-O 3.31Å; I26-L104 WeakPolarHBondContact CD1-O 3.43Å; I26-W105 HydrophobicContact CD1-CB 4.08Å; I26-W105 HydrophobicContact CD1-CE3 3.97Å; I26-W105 HydrophobicContact CG1-CB 4.11Å; I26-W105 HydrophobicContact CG1-CD2 4.02Å; I26-W105 HydrophobicContact CG1-CE3 3.64Å; I26-W105 HydrophobicContact CG1-CG 4.25Å; I26-W105 HydrophobicContact CG1-CZ3 4.35Å; I26-W105 HydrophobicContact CG2-CB 3.68Å; I26-W105 HydrophobicContact CG2-CG 4.13Å
27L98.7Very high97.8Very high0 Ų036.1 Ų36.10%018%0.175CC..THydrogen-bonded Turntrans-78.6-18.8-178-60.7-173.3000113.4F22 Y23 M29 Y60 I91 R99 I100 F125 V127F22-L27 HydrophobicContact CD1-CD1 4.19Å; F22-L27 HydrophobicContact CD1-CG 4.4Å; F22-L27 HydrophobicContact CE1-CD1 3.4Å; F22-L27 HydrophobicContact CE1-CD2 4.5Å; F22-L27 HydrophobicContact CE1-CG 3.82Å; F22-L27 HydrophobicContact CE2-CG 4.48Å; F22-L27 HydrophobicContact CZ-CD1 3.78Å; F22-L27 HydrophobicContact CZ-CD2 4.08Å; F22-L27 HydrophobicContact CZ-CG 3.87Å; F22-L27 PolarHBondContact O-N 3.05Å; Y23-L27 HydrophobicContact CD1-CD1 3.94Å; Y23-L27 HydrophobicContact CE1-CD1 4.24Å; Y23-L27 WeakPolarHBondContact O-CB 3.48Å; L27-M29 HydrophobicContact CB-CE 4.37Å; L27-M29 HydrophobicContact CB-CG 4.19Å; L27-M29 HydrophobicContact CD1-CE 4.03Å; L27-Y60 WeakPolarHBondContact O-CE1 3.48Å; L27-Y60 PolarHBondContact O-OH 2.9Å; L27-I91 HydrophobicContact CD1-CD1 3.88Å; L27-I91 HydrophobicContact CD2-CD1 4.29Å; L27-R99 VanDerWaalsContact C-NH2 3.28Å; L27-R99 PolarHBondContact O-NH2 3.09Å; L27-I100 HydrophobicContact CD2-CD1 4.46Å; L27-F125 HydrophobicContact CD1-CD1 4Å; L27-F125 HydrophobicContact CD1-CE1 4.1Å; L27-F125 HydrophobicContact CD1-CG 4.31Å; L27-V127 HydrophobicContact CD2-CG2 3.97Å
28G98.3Very high97.8Very high31 Ų3137.9 Ų37.932%0.3219%0.189SC..  trans79.520.817800000113.8Y23 K24 I26Y23-G28 PolarHBondContact O-N 2.64Å; K24-G28 WeakPolarHBondContact O-CA 3.24Å; K24-G28 PolarHBondContact O-N 3.08Å; I26-G28 PolarHBondContact O-N 3.32Å
29M98.8Very high97.6Very high7 Ų739 Ų393%0.03419%0.194CC..  trans-82.9168.5178.8-61.6-178176.400112Y23 L27 I58 G59 Y60 I91 V137Y23-M29 HydrophobicContact CD1-SD 3.77Å; Y23-M29 WeakPolarHBondContact O-CB 3.34Å; Y23-M29 PolarHBondContact O-N 3.24Å; L27-M29 HydrophobicContact CB-CE 4.37Å; L27-M29 HydrophobicContact CB-CG 4.19Å; L27-M29 HydrophobicContact CD1-CE 4.03Å; M29-I58 HydrophobicContact CB-CD1 4.03Å; M29-I58 HydrophobicContact CB-CG1 3.48Å; M29-I58 VanDerWaalsContact CB-CG1 3.48Å; M29-I58 HydrophobicContact CG-CG1 4.47Å; M29-I58 HydrophobicContact SD-CG1 4.22Å; M29-G59 WeakPolarHBondContact CA-O 3.48Å; M29-G59 WeakPolarHBondContact CB-O 3.47Å; M29-Y60 HydrophobicContact CE-CD2 4.18Å; M29-Y60 HydrophobicContact CE-CE2 3.51Å; M29-Y60 HydrophobicContact CG-CD1 4.25Å; M29-Y60 HydrophobicContact CG-CD2 4.33Å; M29-Y60 HydrophobicContact CG-CE1 3.9Å; M29-Y60 HydrophobicContact CG-CE2 4Å; M29-Y60 HydrophobicContact CG-CG 4.45Å; M29-I91 HydrophobicContact CE-CD1 3.75Å; M29-V137 HydrophobicContact CE-CG2 4.26Å
30K98.7Very high97.4Very high150 Ų15039.5 Ų39.565%0.65220%0.2SC*.EExtended strand (participates in β ladder)trans-123.7140.7177.1-62.8179.8-177175.70110.5L32 I58 G59K30-L32 PolarHBondContact O-N 2.97Å; K30-I58 WeakPolarHBondContact O-CA 3.41Å; K30-I58 WeakPolarHBondContact O-CG1 3.32Å; K30-G59 PolarHBondContact N-O 2.91Å; K30-G59 PolarHBondContact O-N 3.44Å; K30-G59 VanDerWaalsContact O-N 3.13Å
31V98.8Very high97.1Very high15 Ų1540 Ų409%0.09121%0.205CC..EExtended strand (participates in β ladder)trans-65.8127.5168.6-177.20000108.1I20 K24 T56 I58 A268 D269 L272I20-V31 HydrophobicContact CD1-CG2 3.64Å; I20-V31 HydrophobicContact CG1-CG2 4.39Å; K24-V31 HydrophobicContact CD-CG2 4.28Å; V31-T56 HydrophobicContact CG1-CG2 3.82Å; V31-T56 HydrophobicContact CG2-CG2 4.41Å; V31-I58 HydrophobicContact CG2-CD1 4.17Å; V31-A268 HydrophobicContact CG1-CB 3.7Å; V31-D269 HydrophobicContact CB-CB 4.41Å; V31-D269 WeakPolarHBondContact CG2-OD1 3.45Å; V31-L272 HydrophobicContact CG2-CD2 3.91Å
32L98.8Very high96.8Very high9 Ų944.6 Ų44.65%0.04722%0.222CC..EExtended strand (participates in β ladder)trans-101.9-40-176-54.4176.1000111.4K30 M57 G61 E63 V68 V264 D265K30-L32 PolarHBondContact O-N 2.97Å; L32-M57 HydrophobicContact CB-CB 4.26Å; L32-M57 PolarHBondContact N-O 3.43Å; L32-G61 WeakPolarHBondContact CD1-O 3.04Å; L32-E63 HydrophobicContact CD1-CG 4.27Å; L32-V68 HydrophobicContact CD1-CB 4.3Å; L32-V68 HydrophobicContact CD1-CG1 3.69Å; L32-V264 HydrophobicContact CB-CG2 4.45Å; L32-V264 HydrophobicContact CD2-CG2 4.22Å; L32-V264 CarbonylContact O-C 3.59Å; L32-V264 WeakPolarHBondContact O-CA 3.37Å; L32-D265 PolarHBondContact O-N 3.43Å
33R98.5Very high96.5Very high4 Ų444.6 Ų44.62%0.01522%0.222CC..EExtended strand (participates in β ladder)trans-158.7152.6174.458.4-175.5-178.3824110E35 M57 E63 A268R33-E35 VanDerWaalsContact CD-OE1 3.26Å; R33-E35 WeakPolarHBondContact CD-OE1 3.16Å; R33-E35 WeakPolarHBondContact CG-OE1 3.27Å; R33-E35 IonicContact CZ-OE1 2.72Å; R33-E35 IonicContact NE-OE1 3.62Å; R33-E35 IonicContact NH1-OE1 3.81Å; R33-E35 PolarHBondContact NH1-OE1 3.02Å; R33-E35 IonicContact NH1-OE2 3.75Å; R33-E35 PolarHBondContact NH1-OE2 2.85Å; R33-M57 HydrophobicContact CG-CB 3.77Å; R33-M57 HydrophobicContact CG-CG 3.49Å; R33-M57 VanDerWaalsContact CG-CG 3.49Å; R33-M57 VanDerWaalsContact NE-CG 3.34Å; R33-M57 PolarHBondContact NH2-SD 2.88Å; R33-M57 PolarHBondContact O-N 2.85Å; R33-E63 WeakPolarHBondContact CD-OE1 3.12Å; R33-E63 IonicContact CZ-OE1 2.75Å; R33-E63 IonicContact CZ-OE2 3.29Å; R33-E63 IonicContact NE-OE1 2.62Å; R33-E63 PolarHBondContact NE-OE1 3.23Å; R33-E63 IonicContact NE-OE2 3.53Å; R33-E63 IonicContact NH2-OE1 3.53Å; R33-E63 IonicContact NH2-OE2 3.14Å; R33-E63 PolarHBondContact NH2-OE2 3.15Å; R33-A268 VanDerWaalsContact CA-CB 3.49Å
34H98.2Very high96.2Very high12 Ų1247.2 Ų47.26%0.05624%0.24CC..EExtended strand (participates in β ladder)trans-138.8130.8178177.770000109.5E36 K55 T56 L272H34-E36 IonicContact CE1-OE1 3.08Å; H34-E36 IonicContact NE2-OE1 2.8Å; H34-E36 PolarHBondContact NE2-OE1 2.98Å; H34-K55 CarbonylContact C-O 3.53Å; H34-K55 WeakPolarHBondContact CA-O 3.29Å; H34-K55 PolarHBondContact ND1-O 2.95Å; H34-T56 PolarHBondContact ND1-OG1 2.9Å; H34-L272 HydrophobicContact CB-CB 4.26Å
35E97.7Very high95.8Very high12 Ų1244.8 Ų44.86%0.05623%0.232CC..EExtended strand (participates in β ladder)trans-131.7141.8178.8-5791.3-173.900111.2R33 F37 S54 K55 T231 K234R33-E35 VanDerWaalsContact CD-OE1 3.26Å; R33-E35 WeakPolarHBondContact CD-OE1 3.16Å; R33-E35 WeakPolarHBondContact CG-OE1 3.27Å; R33-E35 IonicContact CZ-OE1 2.72Å; R33-E35 IonicContact NE-OE1 3.62Å; R33-E35 IonicContact NH1-OE1 3.81Å; R33-E35 PolarHBondContact NH1-OE1 3.02Å; R33-E35 IonicContact NH1-OE2 3.75Å; R33-E35 PolarHBondContact NH1-OE2 2.85Å; E35-F37 HydrophobicContact CB-CD2 4.44Å; E35-F37 HydrophobicContact CB-CE2 3.63Å; E35-F37 HydrophobicContact CB-CZ 3.96Å; E35-S54 CarbonylContact O-C 3.58Å; E35-S54 WeakPolarHBondContact O-CA 3.31Å; E35-S54 WeakPolarHBondContact O-CB 3.33Å; E35-K55 PolarHBondContact N-O 2.72Å; E35-K55 PolarHBondContact O-N 3.29Å; E35-T231 HydrophobicContact CB-CG2 4.47Å; E35-T231 HydrophobicContact CG-CG2 3.79Å; E35-K234 IonicContact OE1-NZ 3.52Å; E35-K234 PolarHBondContact OE1-NZ 3.21Å
36E96.6Very high95.6Very high54 Ų5439.8 Ų39.825%0.25221%0.213SC..EExtended strand (participates in β ladder)trans-112.9132.7175.4-71.1-84.4147.900109R16 H34 K52 S54 Y75 A275R16-E36 IonicContact NH1-OE1 2.8Å; R16-E36 PolarHBondContact NH1-OE1 2.83Å; R16-E36 VanDerWaalsContact NH1-OE1 3.14Å; H34-E36 IonicContact CE1-OE1 3.08Å; H34-E36 IonicContact NE2-OE1 2.8Å; H34-E36 PolarHBondContact NE2-OE1 2.98Å; E36-K52 WeakPolarHBondContact OE2-CE 3.49Å; E36-K52 IonicContact OE2-NZ 3.56Å; E36-K52 PolarHBondContact OE2-NZ 2.93Å; E36-S54 WeakPolarHBondContact OE1-CB 3.43Å; E36-Y75 PolarHBondContact OE1-OH 2.94Å; E36-Y75 WeakPolarHBondContact OE2-CE2 3.23Å; E36-Y75 PolarHBondContact OE2-OH 3.46Å; E36-A275 HydrophobicContact CG-CB 4.39Å; E36-A275 WeakPolarHBondContact OE1-CB 3.31Å
37F96.3Very high95.3Very high27 Ų2740 Ų4012%0.11822%0.215CC..EExtended strand (participates in β ladder)trans-121.8134.6-178.3-62.1-93000109.5E35 K52 W53 K55 T231E35-F37 HydrophobicContact CB-CD2 4.44Å; E35-F37 HydrophobicContact CB-CE2 3.63Å; E35-F37 HydrophobicContact CB-CZ 3.96Å; F37-K52 WeakPolarHBondContact O-CA 3.45Å; F37-K52 WeakPolarHBondContact O-CG 3.33Å; F37-W53 HydrophobicContact CB-CD2 4.21Å; F37-W53 HydrophobicContact CB-CG 4.23Å; F37-W53 HydrophobicContact CB-CZ2 4.19Å; F37-W53 VanDerWaalsContact CB-NE1 3.29Å; F37-W53 HydrophobicContact CD1-CZ2 4.07Å; F37-W53 AromaticContact CD2-CD2 3.94Å; F37-W53 HydrophobicContact CD2-CD2 3.94Å; F37-W53 AromaticContact CD2-CE2 3.61Å; F37-W53 HydrophobicContact CD2-CE3 4.18Å; F37-W53 AromaticContact CD2-CH2 3.84Å; F37-W53 HydrophobicContact CD2-CH2 3.84Å; F37-W53 AromaticContact CD2-CZ2 3.52Å; F37-W53 HydrophobicContact CD2-CZ2 3.52Å; F37-W53 HydrophobicContact CD2-CZ3 4.17Å; F37-W53 HydrophobicContact CE1-CZ2 4.32Å; F37-W53 AromaticContact CE2-CH2 3.75Å; F37-W53 HydrophobicContact CE2-CH2 3.75Å; F37-W53 AromaticContact CE2-CZ2 3.82Å; F37-W53 HydrophobicContact CE2-CZ2 3.82Å; F37-W53 HydrophobicContact CE2-CZ3 4.19Å; F37-W53 HydrophobicContact CG-CD2 4.32Å; F37-W53 AromaticContact CG-CE2 3.64Å; F37-W53 HydrophobicContact CG-CH2 4.42Å; F37-W53 AromaticContact CG-CZ2 3.66Å; F37-W53 HydrophobicContact CG-CZ2 3.66Å; F37-W53 AromaticContact CG-NE1 3.78Å; F37-W53 HydrophobicContact CZ-CH2 4.26Å; F37-W53 HydrophobicContact CZ-CZ2 4.21Å; F37-W53 PolarHBondContact N-O 3.36Å; F37-W53 PolarHBondContact O-N 3.11Å; F37-K55 HydrophobicContact CE2-CB 3.94Å; F37-T231 HydrophobicContact CE1-CG2 4.48Å; F37-T231 HydrophobicContact CZ-CG2 4.1Å
38T93.7Very high95Very high125 Ų12544.9 Ų44.977%0.76725%0.247SC*.SBendtrans-85.2-19.9-177.650.20000113.8
39E92.1Very high94.7Very high130 Ų13045.3 Ų45.361%0.60724%0.239SC*.SBendtrans-131.9162.9-17762-179-168.400111.5G51 W53E39-G51 CarbonylContact C-O 3.57Å; E39-W53 VanDerWaalsContact O-CD1 3.26Å; E39-W53 PolarHBondContact O-NE1 2.79Å
40G91.8Very high94.1Very high14 Ų1452.1 Ų52.114%0.14428%0.275CS..  trans-60.6146.2177.200000112.5
41C93.2Very high93.7Very high21 Ų2146.3 Ų46.314%0.14226%0.259CS..  trans-71.3133.1177.81650000111.1A43 S44 C45 N46 W53C41-A43 PolarHBondContact O-N 3.43Å; C41-A43 VanDerWaalsContact O-N 3.1Å; C41-A43 PolarHBondContact SG-N 3.12Å; C41-S44 WeakPolarHBondContact O-CA 3.18Å; C41-S44 PolarHBondContact O-N 3.06Å; C41-C45 HydrophobicContact CB-CB 3.4Å; C41-C45 WeakPolarHBondContact CB-SG 3.3Å; C41-C45 WeakPolarHBondContact SG-CB 3.34Å; C41-C45 PolarHBondContact SG-N 2.93Å; C41-C45 CovalentContact SG-SG 2.06Å; C41-C45 PolarHBondContact SG-SG 3.18Å; C41-N46 WeakPolarHBondContact CB-OD1 3.29Å; C41-N46 PolarHBondContact N-OD1 3.25Å; C41-W53 HydrophobicContact CB-CH2 4.43Å; C41-W53 HydrophobicContact CB-CZ2 3.7Å
42K89.8Confident93.4Very high151 Ų15149.6 Ų49.666%0.65727%0.271SS*.THydrogen-bonded Turntrans-55.1-28.2176.1-66177.2-176.7168.10114.3L229K42-L229 HydrophobicContact CB-CD2 4.17Å
43A92.1Very high93.3Very high0 Ų049.3 Ų49.30%027%0.27CS..THydrogen-bonded Turntrans-102.923.9175.600000112.5C41 C45 T224 V227 L229 V239 I241C41-A43 PolarHBondContact O-N 3.43Å; C41-A43 VanDerWaalsContact O-N 3.1Å; C41-A43 PolarHBondContact SG-N 3.12Å; A43-C45 PolarHBondContact O-N 3.3Å; A43-T224 HydrophobicContact CB-CG2 3.89Å; A43-V227 HydrophobicContact CB-CG1 4.16Å; A43-L229 HydrophobicContact CB-CD1 3.84Å; A43-L229 HydrophobicContact CB-CD2 3.84Å; A43-L229 HydrophobicContact CB-CG 4.34Å; A43-V239 HydrophobicContact CB-CG2 4.28Å; A43-I241 HydrophobicContact CB-CD1 3.76Å; A43-I241 WeakPolarHBondContact O-CD1 3.44Å
44S92.8Very high93.3Very high56 Ų5649.1 Ų49.139%0.39227%0.269SS..  trans47.440-179.3-56.10000112.7C41 N46 G47 R198C41-S44 WeakPolarHBondContact O-CA 3.18Å; C41-S44 PolarHBondContact O-N 3.06Å; S44-N46 PolarHBondContact O-N 3.3Å; S44-G47 PolarHBondContact O-N 3.36Å; S44-R198 PolarHBondContact O-NH2 2.79Å
45C90.9Very high93.3Very high18 Ų1849.8 Ų49.812%0.12227%0.272CS..THydrogen-bonded Turntrans-53.7-36179.7-51.70000112C41 A43 W53C41-C45 HydrophobicContact CB-CB 3.4Å; C41-C45 WeakPolarHBondContact CB-SG 3.3Å; C41-C45 WeakPolarHBondContact SG-CB 3.34Å; C41-C45 PolarHBondContact SG-N 2.93Å; C41-C45 CovalentContact SG-SG 2.06Å; C41-C45 PolarHBondContact SG-SG 3.18Å; A43-C45 PolarHBondContact O-N 3.3Å; C45-W53 HydrophobicContact CB-CH2 3.67Å; C45-W53 HydrophobicContact CB-CZ2 4.13Å; C45-W53 HydrophobicContact CB-CZ3 4.34Å
46N93.6Very high93.3Very high0 Ų049.5 Ų49.50%027%0.271CS..THydrogen-bonded Turntrans-95.13.6-176.163.3-61.5000113.5C41 S44 Y49 W53 T72 N74C41-N46 WeakPolarHBondContact CB-OD1 3.29Å; C41-N46 PolarHBondContact N-OD1 3.25Å; S44-N46 PolarHBondContact O-N 3.3Å; N46-Y49 PolarHBondContact ND2-O 2.99Å; N46-Y49 VanDerWaalsContact O-CD2 3.26Å; N46-Y49 WeakPolarHBondContact O-CD2 3.33Å; N46-W53 HydrophobicContact CB-CB 4.13Å; N46-W53 HydrophobicContact CB-CD2 3.42Å; N46-W53 VanDerWaalsContact CB-CD2 3.42Å; N46-W53 HydrophobicContact CB-CE3 3.55Å; N46-W53 HydrophobicContact CB-CG 3.67Å; N46-W53 HydrophobicContact CB-CZ2 4.47Å; N46-W53 HydrophobicContact CB-CZ3 4.1Å; N46-T72 HydrophobicContact CB-CG2 3.73Å; N46-N74 WeakPolarHBondContact CB-OD1 3.44Å; N46-N74 PolarHBondContact ND2-OD1 2.93Å; N46-N74 PolarHBondContact O-ND2 3.33Å; N46-N74 PolarHBondContact O-OD1 3.02Å
47G92.2Very high93.4Very high5 Ų547 Ų475%0.05226%0.259CS..  trans94.7-165.7-172.100000112.8S44 Y49S44-G47 PolarHBondContact O-N 3.36Å; G47-Y49 PolarHBondContact O-N 3.04Å
48P91.4Very high93.6Very high101 Ų10145.7 Ų45.766%0.65625%0.253SS*.SBendtrans-8049.3-177.235.6-37.4000112
49Y92Very high93.8Very high40 Ų4039.7 Ų39.716%0.15722%0.217CC..  trans-126.6131.4-176.9-47.7-67.5000111.5K12 N46 G47 N74 I77 Y80K12-Y49 HydrophobicContact CD-CE2 4.37Å; N46-Y49 PolarHBondContact ND2-O 2.99Å; N46-Y49 VanDerWaalsContact O-CD2 3.26Å; N46-Y49 WeakPolarHBondContact O-CD2 3.33Å; G47-Y49 PolarHBondContact O-N 3.04Å; Y49-N74 HydrophobicContact CD2-CB 4.36Å; Y49-I77 HydrophobicContact CD1-CD1 3.95Å; Y49-I77 HydrophobicContact CD1-CG1 4.39Å; Y49-I77 HydrophobicContact CE1-CD1 3.87Å; Y49-I77 HydrophobicContact CE1-CG1 4.36Å; Y49-Y80 AromaticContact CE2-CE1 3.98Å; Y49-Y80 HydrophobicContact CE2-CE1 3.98Å; Y49-Y80 WeakPolarHBondContact OH-CE1 3.44Å
50D86.5Confident94.1Very high150 Ų15035.7 Ų35.780%0.80220%0.196SC*.  trans-103.539.3-177.2-167.128.9000112.6
51G89.9Confident94.4Very high29 Ų2935.4 Ų35.430%0.29919%0.194SC..SBendtrans-124.6178.9-17300000113.1E39 W53E39-G51 CarbonylContact C-O 3.57Å; G51-W53 PolarHBondContact O-N 3.47Å
52K94.5Very high94.7Very high83 Ų8337.2 Ų37.236%0.36121%0.205SC..  trans-57.4136170-168.1-169.4177.8-155.90109.8E36 F37 Y75E36-K52 WeakPolarHBondContact OE2-CE 3.49Å; E36-K52 IonicContact OE2-NZ 3.56Å; E36-K52 PolarHBondContact OE2-NZ 2.93Å; F37-K52 WeakPolarHBondContact O-CA 3.45Å; F37-K52 WeakPolarHBondContact O-CG 3.33Å; K52-Y75 HydrophobicContact CB-CD2 3.93Å; K52-Y75 HydrophobicContact CB-CG 4.2Å; K52-Y75 HydrophobicContact CD-CD1 4.31Å; K52-Y75 HydrophobicContact CD-CD2 3.67Å; K52-Y75 HydrophobicContact CD-CE1 4.32Å; K52-Y75 HydrophobicContact CD-CE2 3.67Å; K52-Y75 HydrophobicContact CD-CG 4Å; K52-Y75 HydrophobicContact CG-CD2 3.63Å; K52-Y75 HydrophobicContact CG-CE2 3.91Å; K52-Y75 HydrophobicContact CG-CG 4.22Å; K52-Y75 VanDerWaalsContact NZ-CZ 3.26Å; K52-Y75 PolarHBondContact NZ-OH 3.35Å; K52-Y75 VanDerWaalsContact NZ-OH 3.1Å; K52-Y75 WeakPolarHBondContact O-CB 3.13Å; K52-Y75 WeakPolarHBondContact O-CD2 3.08Å; K52-Y75 PolarHBondContact O-N 3.09Å
53W96.6Very high95.1Very high3 Ų330 Ų301%0.01117%0.174CC..EExtended strand (participates in β ladder)trans-148.4166.3176.266.2-74.3000110.6F37 E39 C41 C45 N46 G51 K55 T72 Y73F37-W53 HydrophobicContact CB-CD2 4.21Å; F37-W53 HydrophobicContact CB-CG 4.23Å; F37-W53 HydrophobicContact CB-CZ2 4.19Å; F37-W53 VanDerWaalsContact CB-NE1 3.29Å; F37-W53 HydrophobicContact CD1-CZ2 4.07Å; F37-W53 AromaticContact CD2-CD2 3.94Å; F37-W53 HydrophobicContact CD2-CD2 3.94Å; F37-W53 AromaticContact CD2-CE2 3.61Å; F37-W53 HydrophobicContact CD2-CE3 4.18Å; F37-W53 AromaticContact CD2-CH2 3.84Å; F37-W53 HydrophobicContact CD2-CH2 3.84Å; F37-W53 AromaticContact CD2-CZ2 3.52Å; F37-W53 HydrophobicContact CD2-CZ2 3.52Å; F37-W53 HydrophobicContact CD2-CZ3 4.17Å; F37-W53 HydrophobicContact CE1-CZ2 4.32Å; F37-W53 AromaticContact CE2-CH2 3.75Å; F37-W53 HydrophobicContact CE2-CH2 3.75Å; F37-W53 AromaticContact CE2-CZ2 3.82Å; F37-W53 HydrophobicContact CE2-CZ2 3.82Å; F37-W53 HydrophobicContact CE2-CZ3 4.19Å; F37-W53 HydrophobicContact CG-CD2 4.32Å; F37-W53 AromaticContact CG-CE2 3.64Å; F37-W53 HydrophobicContact CG-CH2 4.42Å; F37-W53 AromaticContact CG-CZ2 3.66Å; F37-W53 HydrophobicContact CG-CZ2 3.66Å; F37-W53 AromaticContact CG-NE1 3.78Å; F37-W53 HydrophobicContact CZ-CH2 4.26Å; F37-W53 HydrophobicContact CZ-CZ2 4.21Å; F37-W53 PolarHBondContact N-O 3.36Å; F37-W53 PolarHBondContact O-N 3.11Å; E39-W53 VanDerWaalsContact O-CD1 3.26Å; E39-W53 PolarHBondContact O-NE1 2.79Å; C41-W53 HydrophobicContact CB-CH2 4.43Å; C41-W53 HydrophobicContact CB-CZ2 3.7Å; C45-W53 HydrophobicContact CB-CH2 3.67Å; C45-W53 HydrophobicContact CB-CZ2 4.13Å; C45-W53 HydrophobicContact CB-CZ3 4.34Å; N46-W53 HydrophobicContact CB-CB 4.13Å; N46-W53 HydrophobicContact CB-CD2 3.42Å; N46-W53 VanDerWaalsContact CB-CD2 3.42Å; N46-W53 HydrophobicContact CB-CE3 3.55Å; N46-W53 HydrophobicContact CB-CG 3.67Å; N46-W53 HydrophobicContact CB-CZ2 4.47Å; N46-W53 HydrophobicContact CB-CZ3 4.1Å; G51-W53 PolarHBondContact O-N 3.47Å; W53-K55 HydrophobicContact CZ3-CB 3.9Å; W53-T72 HydrophobicContact CE3-CG2 3.93Å; W53-T72 HydrophobicContact CZ3-CG2 4.36Å; W53-Y73 CarbonylContact C-O 3.59Å; W53-Y73 WeakPolarHBondContact CA-O 3.41Å; W53-Y73 WeakPolarHBondContact CB-O 3.25Å
54S97.7Very high95.3Very high0 Ų032 Ų320%018%0.184CC..EExtended strand (participates in β ladder)trans-131153.9174.772.70000110.9E35 E36 T72 Y73E35-S54 CarbonylContact O-C 3.58Å; E35-S54 WeakPolarHBondContact O-CA 3.31Å; E35-S54 WeakPolarHBondContact O-CB 3.33Å; E36-S54 WeakPolarHBondContact OE1-CB 3.43Å; S54-T72 WeakPolarHBondContact O-CA 3.38Å; S54-Y73 PolarHBondContact N-O 2.89Å; S54-Y73 PolarHBondContact O-N 3.48Å; S54-Y73 WeakPolarHBondContact OG-CB 3.34Å
55K97.9Very high95.4Very high27 Ų2734.6 Ų34.612%0.11719%0.194CC..EExtended strand (participates in β ladder)trans-121.7129.2177.4-177.7-179.7-67.6-126.30108.4H34 E35 F37 W53 M57 E70H34-K55 CarbonylContact C-O 3.53Å; H34-K55 WeakPolarHBondContact CA-O 3.29Å; H34-K55 PolarHBondContact ND1-O 2.95Å; E35-K55 PolarHBondContact N-O 2.72Å; E35-K55 PolarHBondContact O-N 3.29Å; F37-K55 HydrophobicContact CE2-CB 3.94Å; W53-K55 HydrophobicContact CZ3-CB 3.9Å; K55-M57 HydrophobicContact CD-SD 4.37Å; K55-M57 HydrophobicContact CG-SD 4.19Å; K55-E70 HydrophobicContact CD-CG 4.34Å; K55-E70 WeakPolarHBondContact CD-OE2 3.23Å; K55-E70 VanDerWaalsContact CE-OE1 3.28Å; K55-E70 WeakPolarHBondContact CE-OE1 3.31Å; K55-E70 WeakPolarHBondContact CE-OE2 3.17Å; K55-E70 HydrophobicContact CG-CG 3.82Å; K55-E70 IonicContact NZ-OE1 2.82Å; K55-E70 PolarHBondContact NZ-OE1 3.18Å; K55-E70 IonicContact NZ-OE2 3.57Å; K55-E70 PolarHBondContact NZ-OE2 3.11Å
56T98.8Very high95.8Very high6 Ų635.2 Ų35.24%0.03720%0.195CC..EExtended strand (participates in β ladder)trans-129.6123.4174.6-52.40000109.4V31 H34 L71 L272V31-T56 HydrophobicContact CG1-CG2 3.82Å; V31-T56 HydrophobicContact CG2-CG2 4.41Å; H34-T56 PolarHBondContact ND1-OG1 2.9Å; T56-L71 PolarHBondContact N-O 2.63Å; T56-L71 PolarHBondContact O-N 3.44Å; T56-L272 HydrophobicContact CG2-CD2 3.92Å
57M98.8Very high96Very high0 Ų035.4 Ų35.40%020%0.196CC..EExtended strand (participates in β ladder)trans-94.5129.9172.5-53.3-51.2-73.100109.8H8 L32 R33 K55 E63 V68 V69 E70H8-M57 HydrophobicContact CB-CE 3.93Å; H8-M57 WeakPolarHBondContact ND1-CE 3.22Å; L32-M57 HydrophobicContact CB-CB 4.26Å; L32-M57 PolarHBondContact N-O 3.43Å; R33-M57 HydrophobicContact CG-CB 3.77Å; R33-M57 HydrophobicContact CG-CG 3.49Å; R33-M57 VanDerWaalsContact CG-CG 3.49Å; R33-M57 VanDerWaalsContact NE-CG 3.34Å; R33-M57 PolarHBondContact NH2-SD 2.88Å; R33-M57 PolarHBondContact O-N 2.85Å; K55-M57 HydrophobicContact CD-SD 4.37Å; K55-M57 HydrophobicContact CG-SD 4.19Å; M57-E63 WeakPolarHBondContact CE-OE2 3.5Å; M57-V68 HydrophobicContact CE-CG2 3.53Å; M57-V69 WeakPolarHBondContact CA-O 3.38Å; M57-E70 HydrophobicContact CE-CB 3.76Å; M57-E70 HydrophobicContact CE-CG 4.4Å; M57-E70 HydrophobicContact SD-CB 3.54Å; M57-E70 VanDerWaalsContact SD-CB 3.54Å; M57-E70 HydrophobicContact SD-CG 3.61Å
58I98.9Very high96.3Very high0 Ų035.2 Ų35.20%019%0.194CC..EExtended strand (participates in β ladder)trans-139.9133.6-179-178.5150000111.2I20 Y23 K24 M29 K30 V31 V68 V69 L71I20-I58 HydrophobicContact CD1-CD1 3.58Å; Y23-I58 VanDerWaalsContact CB-CD1 3.46Å; Y23-I58 HydrophobicContact CD1-CG2 4.33Å; Y23-I58 HydrophobicContact CG-CD1 4.47Å; Y23-I58 HydrophobicContact CG-CG2 4.25Å; K24-I58 HydrophobicContact CG-CD1 3.82Å; M29-I58 HydrophobicContact CB-CD1 4.03Å; M29-I58 HydrophobicContact CB-CG1 3.48Å; M29-I58 VanDerWaalsContact CB-CG1 3.48Å; M29-I58 HydrophobicContact CG-CG1 4.47Å; M29-I58 HydrophobicContact SD-CG1 4.22Å; K30-I58 WeakPolarHBondContact O-CA 3.41Å; K30-I58 WeakPolarHBondContact O-CG1 3.32Å; V31-I58 HydrophobicContact CG2-CD1 4.17Å; I58-V68 WeakPolarHBondContact O-CB 3.46Å; I58-V69 HydrophobicContact CG2-CB 4.03Å; I58-V69 HydrophobicContact CG2-CG1 4.41Å; I58-V69 PolarHBondContact N-O 3.3Å; I58-V69 PolarHBondContact O-N 3.12Å; I58-L71 HydrophobicContact CG2-CD1 3.82Å; I58-L71 HydrophobicContact CG2-CG 4.03Å
59G98.8Very high96.7Very high0 Ų030.4 Ų30.40%016%0.163CC..EExtended strand (participates in β ladder)trans-170-170.7-178.300000112.9M29 K30M29-G59 WeakPolarHBondContact CA-O 3.48Å; M29-G59 WeakPolarHBondContact CB-O 3.47Å; K30-G59 PolarHBondContact N-O 2.91Å; K30-G59 PolarHBondContact O-N 3.44Å; K30-G59 VanDerWaalsContact O-N 3.13Å
60Y98.6Very high97Very high45 Ų4528.7 Ų28.718%0.17616%0.156CC..SBendtrans-87.6-13.8179.5-66.2-72000113.8L27 M29 I91 P136 V137L27-Y60 WeakPolarHBondContact O-CE1 3.48Å; L27-Y60 PolarHBondContact O-OH 2.9Å; M29-Y60 HydrophobicContact CE-CD2 4.18Å; M29-Y60 HydrophobicContact CE-CE2 3.51Å; M29-Y60 HydrophobicContact CG-CD1 4.25Å; M29-Y60 HydrophobicContact CG-CD2 4.33Å; M29-Y60 HydrophobicContact CG-CE1 3.9Å; M29-Y60 HydrophobicContact CG-CE2 4Å; M29-Y60 HydrophobicContact CG-CG 4.45Å; Y60-I91 HydrophobicContact CE2-CD1 4.4Å; Y60-I91 HydrophobicContact CE2-CG2 3.94Å; Y60-P136 HydrophobicContact CD1-CG 4.29Å; Y60-P136 HydrophobicContact CD2-CB 3.59Å; Y60-P136 HydrophobicContact CD2-CG 3.71Å; Y60-P136 HydrophobicContact CE2-CB 3.68Å; Y60-P136 HydrophobicContact CE2-CG 4.21Å; Y60-P136 HydrophobicContact CG-CB 4.14Å; Y60-P136 HydrophobicContact CG-CG 3.75Å; Y60-V137 HydrophobicContact CD2-CG2 3.97Å; Y60-V137 HydrophobicContact CE2-CG2 4.04Å
61G98.2Very high97.6Very high9 Ų921.9 Ų21.99%0.09312%0.12CC..SBendtrans-166.5-176.8179.900000112.3L32L32-G61 WeakPolarHBondContact CD1-O 3.04Å
62P98.3Very high98Very high58 Ų5820.5 Ų20.538%0.37711%0.105SC..  trans-61.2145.5-176.1-23.134.2000113.4D64 N65 H66 V264P62-D64 PolarHBondContact O-N 2.95Å; P62-N65 PolarHBondContact O-N 3.47Å; P62-N65 PolarHBondContact O-OD1 3.08Å; P62-H66 WeakPolarHBondContact O-CB 3.2Å; P62-H66 PolarHBondContact O-N 2.82Å; P62-H66 PolarHBondContact O-ND1 3.21Å; P62-V264 HydrophobicContact CB-CG2 4.02Å; P62-V264 HydrophobicContact CG-CG2 4.1Å
63E98.3Very high98.2Very high0 Ų016.9 Ų16.90%09%0.089CC..THydrogen-bonded Turntrans-60.3-13.8178-76.6174.1-92.800113.8R5 H8 L32 R33 M57 N65 V68 F258R5-E63 PolarHBondContact NH1-O 2.87Å; H8-E63 IonicContact ND1-OE2 2.78Å; L32-E63 HydrophobicContact CD1-CG 4.27Å; R33-E63 WeakPolarHBondContact CD-OE1 3.12Å; R33-E63 IonicContact CZ-OE1 2.75Å; R33-E63 IonicContact CZ-OE2 3.29Å; R33-E63 IonicContact NE-OE1 2.62Å; R33-E63 PolarHBondContact NE-OE1 3.23Å; R33-E63 IonicContact NE-OE2 3.53Å; R33-E63 IonicContact NH2-OE1 3.53Å; R33-E63 IonicContact NH2-OE2 3.14Å; R33-E63 PolarHBondContact NH2-OE2 3.15Å; M57-E63 WeakPolarHBondContact CE-OE2 3.5Å; E63-N65 VanDerWaalsContact C-N 3.29Å; E63-N65 PolarHBondContact O-N 2.6Å; E63-V68 HydrophobicContact CG-CB 4.49Å; E63-V68 HydrophobicContact CG-CG1 4.08Å; E63-V68 HydrophobicContact CG-CG2 3.6Å; E63-F258 HydrophobicContact CB-CE1 4.35Å; E63-F258 WeakPolarHBondContact OE2-CZ 3.41Å
64D96.5Very high98.2Very high41 Ų4116.8 Ų16.822%0.2199%0.089CC..THydrogen-bonded Turntrans-67.9-26.1178.2-90.144.4000113.7R5 P62 R259 S262R5-D64 VanDerWaalsContact CZ-O 3.29Å; R5-D64 PolarHBondContact NE-O 2.82Å; R5-D64 VanDerWaalsContact NH1-C 3.3Å; R5-D64 PolarHBondContact NH1-O 2.99Å; R5-D64 VanDerWaalsContact NH1-O 3.11Å; P62-D64 PolarHBondContact O-N 2.95Å; D64-R259 VanDerWaalsContact CG-NH1 3.29Å; D64-R259 PolarHBondContact O-NH1 3.24Å; D64-R259 IonicContact OD2-CZ 3.3Å; D64-R259 IonicContact OD2-NH1 3.47Å; D64-R259 PolarHBondContact OD2-NH1 2.89Å; D64-S262 PolarHBondContact OD1-OG 2.9Å
65N95.7Very high98Very high111 Ų11119 Ų1959%0.59410%0.098SC*.THydrogen-bonded Turntrans-146.52-176.562.9-3.9000114.7P62 E63P62-N65 PolarHBondContact O-N 3.47Å; P62-N65 PolarHBondContact O-OD1 3.08Å; E63-N65 VanDerWaalsContact C-N 3.29Å; E63-N65 PolarHBondContact O-N 2.6Å
66H98.3Very high97.6Very high32 Ų3218.8 Ų18.815%0.14810%0.103CC..SBendtrans-116.6146.7172.6-66.767.2000110.9P62 V68 D135P62-H66 WeakPolarHBondContact O-CB 3.2Å; P62-H66 PolarHBondContact O-N 2.82Å; P62-H66 PolarHBondContact O-ND1 3.21Å; H66-V68 HydrophobicContact CB-CG1 4.17Å; H66-D135 WeakPolarHBondContact CA-OD2 3.31Å; H66-D135 HydrophobicContact CB-CB 4.47Å; H66-D135 IonicContact CD2-OD1 2.87Å; H66-D135 PolarHBondContact CD2-OD1 2.88Å
67F98.8Very high97.2Very high4 Ų418.8 Ų18.82%0.01810%0.103CC..  trans-82.1122.5163.3-168.6-84000109.3A6 L7 F9 D135 V137 V140 C179 I199A6-F67 HydrophobicContact CB-CD2 3.68Å; A6-F67 HydrophobicContact CB-CE2 4.03Å; L7-F67 CarbonylContact O-C 3.56Å; L7-F67 VanDerWaalsContact O-CA 3.25Å; L7-F67 WeakPolarHBondContact O-CA 3.39Å; F9-F67 HydrophobicContact CB-CE1 4.05Å; F9-F67 HydrophobicContact CB-CZ 3.97Å; F9-F67 VanDerWaalsContact N-CZ 3.32Å; F67-D135 WeakPolarHBondContact CB-OD2 3.17Å; F67-D135 PolarHBondContact N-OD2 3.46Å; F67-V137 HydrophobicContact CB-CB 4.34Å; F67-V137 HydrophobicContact CB-CG1 4.39Å; F67-V137 HydrophobicContact CD1-CB 4.37Å; F67-V137 HydrophobicContact CD1-CG1 3.63Å; F67-V137 HydrophobicContact CE1-CG1 4.39Å; F67-V137 HydrophobicContact CG-CG1 4.37Å; F67-V140 HydrophobicContact CD1-CG2 4.48Å; F67-V140 HydrophobicContact CE1-CG2 3.5Å; F67-V140 HydrophobicContact CE2-CG2 4.32Å; F67-V140 HydrophobicContact CZ-CG2 3.4Å; F67-C179 HydrophobicContact CB-CB 3.48Å; F67-C179 VanDerWaalsContact CB-CB 3.48Å; F67-C179 HydrophobicContact CD1-CB 4.27Å; F67-C179 HydrophobicContact CD2-CB 3.64Å; F67-C179 HydrophobicContact CE2-CB 4.43Å; F67-C179 HydrophobicContact CG-CB 3.52Å; F67-I199 HydrophobicContact CE2-CD1 4.43Å; F67-I199 HydrophobicContact CE2-CG1 4.38Å; F67-I199 HydrophobicContact CZ-CD1 4.47Å; F67-I199 HydrophobicContact CZ-CG1 4.41Å
68V98.9Very high96.8Very high1 Ų119.1 Ų19.11%0.00611%0.106CC..EExtended strand (participates in β ladder)trans-119.3-179.8-173.5-500000111.2L7 H8 F9 L32 M57 I58 E63 H66L7-V68 PolarHBondContact O-N 2.79Å; H8-V68 WeakPolarHBondContact CA-O 3.36Å; H8-V68 HydrophobicContact CB-CG2 3.74Å; H8-V68 WeakPolarHBondContact CB-O 3.25Å; F9-V68 PolarHBondContact N-O 2.85Å; L32-V68 HydrophobicContact CD1-CB 4.3Å; L32-V68 HydrophobicContact CD1-CG1 3.69Å; M57-V68 HydrophobicContact CE-CG2 3.53Å; I58-V68 WeakPolarHBondContact O-CB 3.46Å; E63-V68 HydrophobicContact CG-CB 4.49Å; E63-V68 HydrophobicContact CG-CG1 4.08Å; E63-V68 HydrophobicContact CG-CG2 3.6Å; H66-V68 HydrophobicContact CB-CG1 4.17Å
69V98.9Very high96.5Very high0 Ų020.4 Ų20.40%012%0.117CC..EExtended strand (participates in β ladder)trans-110.3129.4173.6175.20000108.9F11 Y23 M57 I58 L71 I89F11-V69 HydrophobicContact CD2-CG1 3.47Å; F11-V69 VanDerWaalsContact CD2-CG1 3.47Å; F11-V69 HydrophobicContact CE2-CG1 3.87Å; F11-V69 HydrophobicContact CE2-CG2 4.3Å; Y23-V69 HydrophobicContact CE1-CB 4.3Å; Y23-V69 HydrophobicContact CE1-CG1 4.04Å; Y23-V69 HydrophobicContact CE1-CG2 4.1Å; M57-V69 WeakPolarHBondContact CA-O 3.38Å; I58-V69 HydrophobicContact CG2-CB 4.03Å; I58-V69 HydrophobicContact CG2-CG1 4.41Å; I58-V69 PolarHBondContact N-O 3.3Å; I58-V69 PolarHBondContact O-N 3.12Å; V69-L71 HydrophobicContact CG1-CD2 3.57Å; V69-L71 HydrophobicContact CG1-CG 4.18Å; V69-I89 HydrophobicContact CG2-CD1 4.24Å
70E98.8Very high96.4Very high4 Ų421.7 Ų21.72%0.01912%0.122CC..EExtended strand (participates in β ladder)trans-92.8121.5166.1179.4168.6130.600108.5H8 F9 V10 F11 K55 M57H8-E70 IonicContact NE2-OE2 3.62Å; F9-E70 PolarHBondContact O-N 3.18Å; V10-E70 CarbonylContact C-O 3.58Å; V10-E70 WeakPolarHBondContact CA-O 3.44Å; V10-E70 HydrophobicContact CB-CB 4.3Å; V10-E70 HydrophobicContact CG1-CB 4.35Å; V10-E70 HydrophobicContact CG1-CG 4.14Å; V10-E70 HydrophobicContact CG2-CB 3.92Å; V10-E70 HydrophobicContact CG2-CG 4.17Å; F11-E70 PolarHBondContact N-O 3.38Å; K55-E70 HydrophobicContact CD-CG 4.34Å; K55-E70 WeakPolarHBondContact CD-OE2 3.23Å; K55-E70 VanDerWaalsContact CE-OE1 3.28Å; K55-E70 WeakPolarHBondContact CE-OE1 3.31Å; K55-E70 WeakPolarHBondContact CE-OE2 3.17Å; K55-E70 HydrophobicContact CG-CG 3.82Å; K55-E70 IonicContact NZ-OE1 2.82Å; K55-E70 PolarHBondContact NZ-OE1 3.18Å; K55-E70 IonicContact NZ-OE2 3.57Å; K55-E70 PolarHBondContact NZ-OE2 3.11Å; M57-E70 HydrophobicContact CE-CB 3.76Å; M57-E70 HydrophobicContact CE-CG 4.4Å; M57-E70 HydrophobicContact SD-CB 3.54Å; M57-E70 VanDerWaalsContact SD-CB 3.54Å; M57-E70 HydrophobicContact SD-CG 3.61Å
71L98.8Very high96.3Very high7 Ų725 Ų254%0.03714%0.139CC..EExtended strand (participates in β ladder)trans-101.5112.2173.7-53.9174000108.8F11 V13 T19 Y23 T56 I58 V69F11-L71 HydrophobicContact CB-CD2 4.46Å; V13-L71 HydrophobicContact CG1-CD2 4.01Å; V13-L71 HydrophobicContact CG2-CB 4.27Å; T19-L71 HydrophobicContact CG2-CD1 3.69Å; T19-L71 HydrophobicContact CG2-CD2 4.01Å; T19-L71 HydrophobicContact CG2-CG 4.41Å; Y23-L71 HydrophobicContact CD2-CD1 4Å; Y23-L71 HydrophobicContact CD2-CD2 4.18Å; Y23-L71 HydrophobicContact CE2-CD1 4.23Å; Y23-L71 HydrophobicContact CE2-CD2 3.57Å; T56-L71 PolarHBondContact N-O 2.63Å; T56-L71 PolarHBondContact O-N 3.44Å; I58-L71 HydrophobicContact CG2-CD1 3.82Å; I58-L71 HydrophobicContact CG2-CG 4.03Å; V69-L71 HydrophobicContact CG1-CD2 3.57Å; V69-L71 HydrophobicContact CG1-CG 4.18Å
72T98.5Very high96.2Very high0 Ų027.9 Ų27.90%015%0.152CC..EExtended strand (participates in β ladder)trans-97.6116.8175.2-64.80000109.1V10 F11 K12 V13 N46 W53 S54V10-T72 WeakPolarHBondContact CG1-OG1 3.46Å; F11-T72 PolarHBondContact O-N 3.03Å; K12-T72 CarbonylContact C-O 3.55Å; K12-T72 WeakPolarHBondContact CA-O 3.48Å; V13-T72 PolarHBondContact N-O 2.87Å; N46-T72 HydrophobicContact CB-CG2 3.73Å; W53-T72 HydrophobicContact CE3-CG2 3.93Å; W53-T72 HydrophobicContact CZ3-CG2 4.36Å; S54-T72 WeakPolarHBondContact O-CA 3.38Å
73Y97.6Very high96.2Very high6 Ų626 Ų262%0.02414%0.143CC..EExtended strand (participates in β ladder)trans-110.2116.8173.1173.7-100000109.8V13 A14 R16 W53 S54 Y75 D279 S281V13-Y73 VanDerWaalsContact O-CD2 3.29Å; V13-Y73 WeakPolarHBondContact O-CD2 3.4Å; A14-Y73 WeakPolarHBondContact O-CE2 3.43Å; R16-Y73 VanDerWaalsContact CD-CG 3.44Å; R16-Y73 HydrophobicContact CG-CD1 4.12Å; R16-Y73 HydrophobicContact CG-CD2 3.49Å; R16-Y73 VanDerWaalsContact CG-CD2 3.49Å; R16-Y73 HydrophobicContact CG-CE2 4.02Å; R16-Y73 HydrophobicContact CG-CG 3.56Å; W53-Y73 CarbonylContact C-O 3.59Å; W53-Y73 WeakPolarHBondContact CA-O 3.41Å; W53-Y73 WeakPolarHBondContact CB-O 3.25Å; S54-Y73 PolarHBondContact N-O 2.89Å; S54-Y73 PolarHBondContact O-N 3.48Å; S54-Y73 WeakPolarHBondContact OG-CB 3.34Å; Y73-Y75 HydrophobicContact CD1-CD2 4.05Å; Y73-Y75 AromaticContact CD1-CE2 3.98Å; Y73-Y75 HydrophobicContact CD1-CE2 3.98Å; Y73-Y75 HydrophobicContact CD1-CG 4.46Å; Y73-Y75 AromaticContact CE1-CD1 3.9Å; Y73-Y75 HydrophobicContact CE1-CD1 3.9Å; Y73-Y75 AromaticContact CE1-CD2 3.94Å; Y73-Y75 HydrophobicContact CE1-CD2 3.94Å; Y73-Y75 AromaticContact CE1-CE1 3.95Å; Y73-Y75 HydrophobicContact CE1-CE1 3.95Å; Y73-Y75 HydrophobicContact CE1-CE2 4.01Å; Y73-Y75 AromaticContact CE1-CG 3.9Å; Y73-Y75 HydrophobicContact CE1-CG 3.9Å; Y73-Y75 AromaticContact CE1-CZ 4Å; Y73-D279 WeakPolarHBondContact CE1-OD2 3.44Å; Y73-D279 PolarHBondContact OH-OD2 2.69Å; Y73-S281 WeakPolarHBondContact OH-CB 3.11Å; Y73-S281 PolarHBondContact OH-OG 2.85Å
74N96.4Very high96.2Very high2 Ų227.6 Ų27.61%0.01115%0.151CC..EExtended strand (participates in β ladder)trans-95.6123.1174.8-68.7-82000109.6N46 Y49 G76 I77 Y80N46-N74 WeakPolarHBondContact CB-OD1 3.44Å; N46-N74 PolarHBondContact ND2-OD1 2.93Å; N46-N74 PolarHBondContact O-ND2 3.33Å; N46-N74 PolarHBondContact O-OD1 3.02Å; Y49-N74 HydrophobicContact CD2-CB 4.36Å; N74-G76 PolarHBondContact O-N 3.46Å; N74-I77 HydrophobicContact CB-CB 4.15Å; N74-I77 HydrophobicContact CB-CG1 3.59Å; N74-I77 PolarHBondContact O-N 2.92Å; N74-Y80 WeakPolarHBondContact CB-OH 3.42Å; N74-Y80 PolarHBondContact ND2-OH 2.83Å
75Y93.5Very high96.3Very high46 Ų4625.7 Ų25.718%0.1814%0.141CC..THydrogen-bonded Turntrans-63.9137.4178.3-76.3-98.7000110.5R16 E36 K52 Y73 I77 D279R16-Y75 PolarHBondContact NH1-OH 3.33Å; R16-Y75 PolarHBondContact NH2-OH 2.72Å; R16-Y75 VanDerWaalsContact NH2-OH 3.16Å; E36-Y75 PolarHBondContact OE1-OH 2.94Å; E36-Y75 WeakPolarHBondContact OE2-CE2 3.23Å; E36-Y75 PolarHBondContact OE2-OH 3.46Å; K52-Y75 HydrophobicContact CB-CD2 3.93Å; K52-Y75 HydrophobicContact CB-CG 4.2Å; K52-Y75 HydrophobicContact CD-CD1 4.31Å; K52-Y75 HydrophobicContact CD-CD2 3.67Å; K52-Y75 HydrophobicContact CD-CE1 4.32Å; K52-Y75 HydrophobicContact CD-CE2 3.67Å; K52-Y75 HydrophobicContact CD-CG 4Å; K52-Y75 HydrophobicContact CG-CD2 3.63Å; K52-Y75 HydrophobicContact CG-CE2 3.91Å; K52-Y75 HydrophobicContact CG-CG 4.22Å; K52-Y75 VanDerWaalsContact NZ-CZ 3.26Å; K52-Y75 PolarHBondContact NZ-OH 3.35Å; K52-Y75 VanDerWaalsContact NZ-OH 3.1Å; K52-Y75 WeakPolarHBondContact O-CB 3.13Å; K52-Y75 WeakPolarHBondContact O-CD2 3.08Å; K52-Y75 PolarHBondContact O-N 3.09Å; Y73-Y75 HydrophobicContact CD1-CD2 4.05Å; Y73-Y75 AromaticContact CD1-CE2 3.98Å; Y73-Y75 HydrophobicContact CD1-CE2 3.98Å; Y73-Y75 HydrophobicContact CD1-CG 4.46Å; Y73-Y75 AromaticContact CE1-CD1 3.9Å; Y73-Y75 HydrophobicContact CE1-CD1 3.9Å; Y73-Y75 AromaticContact CE1-CD2 3.94Å; Y73-Y75 HydrophobicContact CE1-CD2 3.94Å; Y73-Y75 AromaticContact CE1-CE1 3.95Å; Y73-Y75 HydrophobicContact CE1-CE1 3.95Å; Y73-Y75 HydrophobicContact CE1-CE2 4.01Å; Y73-Y75 AromaticContact CE1-CG 3.9Å; Y73-Y75 HydrophobicContact CE1-CG 3.9Å; Y73-Y75 AromaticContact CE1-CZ 4Å; Y75-I77 VanDerWaalsContact C-N 3.27Å; Y75-I77 PolarHBondContact O-N 3.03Å; Y75-D279 HydrophobicContact CE1-CB 4.49Å
76G89.5Confident96.5Very high22 Ų2221.1 Ų21.123%0.22712%0.116CC..THydrogen-bonded Turntrans75.96.3-17800000115.3N74 F285N74-G76 PolarHBondContact O-N 3.46Å; G76-F285 VanDerWaalsContact C-CZ 3.44Å
77I92Very high96.5Very high6 Ų622.3 Ų22.33%0.03112%0.122CC..  trans-102.5112.4168.3-50.5-60.8000109.5Y49 N74 Y75 Y80 K294Y49-I77 HydrophobicContact CD1-CD1 3.95Å; Y49-I77 HydrophobicContact CD1-CG1 4.39Å; Y49-I77 HydrophobicContact CE1-CD1 3.87Å; Y49-I77 HydrophobicContact CE1-CG1 4.36Å; N74-I77 HydrophobicContact CB-CB 4.15Å; N74-I77 HydrophobicContact CB-CG1 3.59Å; N74-I77 PolarHBondContact O-N 2.92Å; Y75-I77 VanDerWaalsContact C-N 3.27Å; Y75-I77 PolarHBondContact O-N 3.03Å; I77-Y80 HydrophobicContact CG2-CD1 4.29Å; I77-Y80 HydrophobicContact CG2-CE1 3.64Å; I77-Y80 HydrophobicContact CG2-CE2 4.02Å; I77-Y80 VanDerWaalsContact CG2-CZ 3.47Å; I77-K294 HydrophobicContact CD1-CD 3.63Å; I77-K294 HydrophobicContact CD1-CG 4.3Å
78G90.1Very high96.5Very high7 Ų723.4 Ų23.47%0.07213%0.126CC..  trans-89.9-21.5-170.200000114.9A14 F285 K291A14-G78 VanDerWaalsContact CB-O 3.26Å; A14-G78 WeakPolarHBondContact CB-O 3.37Å; G78-F285 VanDerWaalsContact CA-CZ 3.46Å; G78-K291 WeakPolarHBondContact O-CD 3.35Å
79A92.4Very high96.5Very high27 Ų2723.4 Ų23.422%0.22313%0.126CC..BIsolated β-bridgetrans-160.3156.8179.300000110.5T293A79-T293 HydrophobicContact CB-CG2 3.56Å
80Y95.8Very high96.5Very high28 Ų2826.5 Ų26.511%0.1114%0.138CC..  trans-123.6143172-63.6-81000108.9K12 A14 Y49 N74 I77 S194K12-Y80 HydrophobicContact CB-CD1 4.12Å; K12-Y80 HydrophobicContact CB-CD2 3.97Å; K12-Y80 HydrophobicContact CB-CE1 3.85Å; K12-Y80 HydrophobicContact CB-CE2 3.7Å; K12-Y80 HydrophobicContact CB-CG 4.18Å; K12-Y80 HydrophobicContact CD-CD1 4.21Å; K12-Y80 HydrophobicContact CD-CE1 3.73Å; K12-Y80 HydrophobicContact CG-CE1 4.43Å; A14-Y80 HydrophobicContact CB-CD2 4.3Å; A14-Y80 HydrophobicContact CB-CE2 4.32Å; Y49-Y80 AromaticContact CE2-CE1 3.98Å; Y49-Y80 HydrophobicContact CE2-CE1 3.98Å; Y49-Y80 WeakPolarHBondContact OH-CE1 3.44Å; N74-Y80 WeakPolarHBondContact CB-OH 3.42Å; N74-Y80 PolarHBondContact ND2-OH 2.83Å; I77-Y80 HydrophobicContact CG2-CD1 4.29Å; I77-Y80 HydrophobicContact CG2-CE1 3.64Å; I77-Y80 HydrophobicContact CG2-CE2 4.02Å; I77-Y80 VanDerWaalsContact CG2-CZ 3.47Å; Y80-S194 VanDerWaalsContact CD1-O 3.32Å; Y80-S194 WeakPolarHBondContact CD1-O 3.39Å
81Q96.9Very high96.5Very high114 Ų11426.3 Ų26.353%0.53314%0.137SC..  trans-87.9124.1172.9-178.3176.5-7.700108.9A193 S194 A195Q81-A193 HydrophobicContact CB-CB 4.11Å; Q81-A193 HydrophobicContact CG-CB 3.97Å; Q81-A193 WeakPolarHBondContact O-CB 3.32Å; Q81-S194 PolarHBondContact N-OG 2.75Å; Q81-S194 PolarHBondContact O-N 2.8Å; Q81-A195 WeakPolarHBondContact O-CB 3.4Å; Q81-A195 PolarHBondContact O-N 2.75Å
82L97Very high96.5Very high69 Ų6928 Ų2836%0.36115%0.145SC..BIsolated β-bridgetrans-72.6133.7174.9-164.669.4000110.5Y123 A195L82-Y123 HydrophobicContact CD1-CD1 3.87Å; L82-Y123 HydrophobicContact CD1-CE1 3.71Å; L82-A195 HydrophobicContact CD1-CB 4.01Å
83G98.1Very high96.5Very high18 Ų1829.1 Ų29.119%0.18615%0.15CC..  trans-85.5-158172.400000112.7D191G83-D191 CarbonylContact C-O 3.55Å; G83-D191 WeakPolarHBondContact CA-O 3.29Å
84N98.4Very high96.5Very high34 Ų3433 Ų3318%0.18217%0.168CC..SBendtrans-111.311.9170.871.123.6000112.5Q87 A143 I186 P189 I190 D191N84-Q87 PolarHBondContact O-NE2 3.03Å; N84-A143 WeakPolarHBondContact O-CB 3.43Å; N84-I186 HydrophobicContact CB-CD1 4.25Å; N84-P189 PolarHBondContact ND2-O 2.78Å; N84-I190 VanDerWaalsContact OD1-CA 3.3Å; N84-I190 WeakPolarHBondContact OD1-CA 3.37Å; N84-D191 PolarHBondContact N-O 2.81Å; N84-D191 PolarHBondContact OD1-N 2.97Å; N84-D191 PolarHBondContact OD1-O 3.15Å
85D98.7Very high96.6Very high2 Ų238.1 Ų38.11%0.01120%0.195CC..SBendtrans-81.2-57.9-171.566-29.2000112.3L142 A143 I190 H192 F196D85-L142 CarbonylContact O-C 3.54Å; D85-L142 WeakPolarHBondContact O-CA 3.35Å; D85-A143 PolarHBondContact O-N 2.83Å; D85-I190 HydrophobicContact CB-CG2 3.49Å; D85-I190 VanDerWaalsContact CB-CG2 3.49Å; D85-H192 VanDerWaalsContact CB-ND1 3.31Å; D85-H192 WeakPolarHBondContact CB-ND1 3.44Å; D85-H192 IonicContact OD2-CE1 2.85Å; D85-H192 IonicContact OD2-CG 2.71Å; D85-H192 IonicContact OD2-ND1 2.6Å; D85-H192 PolarHBondContact OD2-ND1 3.12Å; D85-F196 WeakPolarHBondContact OD2-CB 3.46Å
86F98.8Very high96.9Very high14 Ų1435.9 Ų35.96%0.06119%0.186CC..EExtended strand (participates in β ladder)trans-76.3130.6175.4175.7-98.2000110.6F9 F11 Y88 I89 Y123 V140 L142F9-F86 HydrophobicContact CD1-CD2 4.3Å; F9-F86 HydrophobicContact CD1-CE2 4.27Å; F9-F86 AromaticContact CE1-CD2 3.63Å; F9-F86 HydrophobicContact CE1-CD2 3.63Å; F9-F86 HydrophobicContact CE1-CE2 4.04Å; F9-F86 HydrophobicContact CE1-CG 4.42Å; F9-F86 AromaticContact CZ-CD2 3.75Å; F9-F86 HydrophobicContact CZ-CD2 3.75Å; F9-F86 HydrophobicContact CZ-CE2 4.43Å; F11-F86 HydrophobicContact CE1-CD1 4.2Å; F11-F86 AromaticContact CE1-CD2 3.91Å; F11-F86 HydrophobicContact CE1-CD2 3.91Å; F11-F86 AromaticContact CE1-CE1 3.95Å; F11-F86 HydrophobicContact CE1-CE1 3.95Å; F11-F86 AromaticContact CE1-CE2 3.64Å; F11-F86 HydrophobicContact CE1-CE2 3.64Å; F11-F86 HydrophobicContact CE1-CG 4.18Å; F11-F86 AromaticContact CE1-CZ 3.65Å; F11-F86 HydrophobicContact CE1-CZ 3.65Å; F11-F86 HydrophobicContact CZ-CD2 4.34Å; F11-F86 HydrophobicContact CZ-CE1 4.14Å; F11-F86 AromaticContact CZ-CE2 3.61Å; F11-F86 HydrophobicContact CZ-CE2 3.61Å; F11-F86 AromaticContact CZ-CZ 3.49Å; F11-F86 HydrophobicContact CZ-CZ 3.49Å; F11-F86 VanDerWaalsContact CZ-CZ 3.49Å; F86-Y88 VanDerWaalsContact CZ-CA 3.49Å; F86-I89 HydrophobicContact CE2-CG1 3.91Å; F86-I89 HydrophobicContact CZ-CG1 3.91Å; F86-Y123 HydrophobicContact CD1-CD1 4.19Å; F86-Y123 HydrophobicContact CE1-CD1 4.46Å; F86-V140 HydrophobicContact CE2-CG1 4.37Å; F86-L142 HydrophobicContact CD2-CD2 4.1Å
87Q98.8Very high97.3Very high57 Ų5735.9 Ų35.927%0.26618%0.179SC..EExtended strand (participates in β ladder)trans-103.3-56.6-179.4-60.9-63.6-64.100111.9N84 A124 A141 A143 I184N84-Q87 PolarHBondContact O-NE2 3.03Å; Q87-A124 WeakPolarHBondContact O-CB 3.34Å; Q87-A141 HydrophobicContact CB-CB 3.93Å; Q87-A141 WeakPolarHBondContact CB-O 3.49Å; Q87-A141 PolarHBondContact N-O 3.05Å; Q87-A143 HydrophobicContact CG-CB 4.1Å; Q87-I184 HydrophobicContact CB-CD1 4.22Å; Q87-I184 HydrophobicContact CG-CD1 4.22Å
88Y98.9Very high97.6Very high27 Ų2738.8 Ų38.811%0.10620%0.2CC..EExtended strand (participates in β ladder)trans-172.3164.8175.854.1-95.9000112.9F86 A124 W126 M139 A141 I184F86-Y88 VanDerWaalsContact CZ-CA 3.49Å; Y88-A124 CarbonylContact C-O 2.96Å; Y88-A124 WeakPolarHBondContact CA-O 3.39Å; Y88-W126 AromaticContact CD1-CD1 3.77Å; Y88-W126 AromaticContact CD1-NE1 3.96Å; Y88-W126 AromaticContact CD2-CD1 3.64Å; Y88-W126 AromaticContact CG-CD1 3.47Å; Y88-W126 VanDerWaalsContact CG-CD1 3.47Å; Y88-M139 HydrophobicContact CE2-SD 4.24Å; Y88-A141 HydrophobicContact CD1-CB 3.84Å; Y88-A141 HydrophobicContact CD2-CB 3.76Å; Y88-A141 HydrophobicContact CE1-CB 3.65Å; Y88-A141 HydrophobicContact CE2-CB 3.57Å; Y88-A141 HydrophobicContact CG-CB 3.9Å; Y88-A141 PolarHBondContact N-O 3.17Å; Y88-A141 PolarHBondContact O-N 2.91Å; Y88-I184 HydrophobicContact CE1-CD1 3.83Å
89I98.9Very high98Very high1 Ų141.5 Ų41.51%0.00521%0.208CC..EExtended strand (participates in β ladder)trans-104.8137.6158.7-69.3-179.8000109.6F9 F11 V69 F86 I91 A124 F125 W126 V137 M139 V140F9-I89 HydrophobicContact CB-CD1 4.29Å; F11-I89 HydrophobicContact CE2-CD1 3.81Å; F11-I89 HydrophobicContact CZ-CD1 3.73Å; F11-I89 HydrophobicContact CZ-CG1 4.36Å; V69-I89 HydrophobicContact CG2-CD1 4.24Å; F86-I89 HydrophobicContact CE2-CG1 3.91Å; F86-I89 HydrophobicContact CZ-CG1 3.91Å; I89-I91 HydrophobicContact CG2-CG1 4.13Å; I89-A124 PolarHBondContact N-O 2.88Å; I89-F125 HydrophobicContact CB-CD1 3.69Å; I89-F125 HydrophobicContact CB-CE1 3.66Å; I89-F125 HydrophobicContact CB-CZ 4.47Å; I89-F125 HydrophobicContact CD1-CE1 3.91Å; I89-F125 HydrophobicContact CD1-CZ 4.23Å; I89-F125 HydrophobicContact CG1-CE1 4.24Å; I89-F125 HydrophobicContact CG2-CD1 3.95Å; I89-F125 HydrophobicContact CG2-CE1 3.91Å; I89-F125 CarbonylContact O-C 3.59Å; I89-F125 VanDerWaalsContact O-CA 3.28Å; I89-F125 WeakPolarHBondContact O-CA 3.34Å; I89-W126 PolarHBondContact O-N 3.02Å; I89-V137 HydrophobicContact CG2-CG1 3.66Å; I89-M139 CarbonylContact C-O 3.52Å; I89-M139 VanDerWaalsContact CA-O 3.31Å; I89-M139 WeakPolarHBondContact CA-O 3.46Å; I89-V140 HydrophobicContact CD1-CG2 4.5Å; I89-V140 HydrophobicContact CG1-CG2 4.19Å
90R98.9Very high98.3Very high65 Ų6540.2 Ų40.225%0.24520%0.198CC..EExtended strand (participates in β ladder)trans-97.2130.5172.5-170-177.4-70.3171.3-3.6110.9H92 W126 H128 R138 M139R90-H92 WeakPolarHBondContact CD-NE2 3.45Å; R90-W126 CarbonylContact C-O 3.4Å; R90-W126 WeakPolarHBondContact CA-O 3.29Å; R90-H128 VanDerWaalsContact CG-CD2 3.49Å; R90-H128 WeakPolarHBondContact CG-CD2 3.33Å; R90-H128 WeakPolarHBondContact CG-NE2 3.2Å; R90-R138 PolarHBondContact O-N 2.77Å; R90-M139 HydrophobicContact CB-CB 3.73Å; R90-M139 PolarHBondContact N-O 2.86Å
91I98.9Very high98.3Very high0 Ų042 Ų420%021%0.208CC..EExtended strand (participates in β ladder)trans-123.6133176.9-60.3177.1000109.6L27 M29 Y60 I89 N93 F125 W126 V127 H128 P136 V137L27-I91 HydrophobicContact CD1-CD1 3.88Å; L27-I91 HydrophobicContact CD2-CD1 4.29Å; M29-I91 HydrophobicContact CE-CD1 3.75Å; Y60-I91 HydrophobicContact CE2-CD1 4.4Å; Y60-I91 HydrophobicContact CE2-CG2 3.94Å; I89-I91 HydrophobicContact CG2-CG1 4.13Å; I91-N93 HydrophobicContact CG2-CB 3.76Å; I91-F125 HydrophobicContact CD1-CD1 3.68Å; I91-F125 HydrophobicContact CD1-CE1 4.23Å; I91-F125 HydrophobicContact CG1-CD1 4.36Å; I91-W126 PolarHBondContact N-O 3.08Å; I91-V127 WeakPolarHBondContact O-CA 3.42Å; I91-H128 PolarHBondContact O-N 3Å; I91-P136 CarbonylContact C-O 3.5Å; I91-P136 VanDerWaalsContact CA-O 3.3Å; I91-P136 WeakPolarHBondContact CA-O 3.39Å; I91-P136 HydrophobicContact CG2-CB 4.13Å; I91-V137 HydrophobicContact CG1-CG2 4.45Å
92H98.6Very high98.4Very high44 Ų4439.6 Ų39.620%0.20421%0.214CC..EExtended strand (participates in β ladder)trans-104.795.5170.1-67.6-166.7000108.6R90 C130 P136 R138R90-H92 WeakPolarHBondContact CD-NE2 3.45Å; H92-C130 CarbonylContact C-O 3.59Å; H92-C130 WeakPolarHBondContact CA-O 3.18Å; H92-C130 VanDerWaalsContact CG-SG 3.53Å; H92-P136 PolarHBondContact N-O 2.85Å; H92-P136 WeakPolarHBondContact O-CB 3.34Å; H92-R138 HydrophobicContact CB-CG 4.13Å
93N98.6Very high98.3Very high22 Ų2239.3 Ų39.312%0.11823%0.228CC..  trans-152.6109.1-179.5-172.5-61.5000110.9I91 D95 A96 Y97 H128 C130 P136I91-N93 HydrophobicContact CG2-CB 3.76Å; N93-D95 VanDerWaalsContact C-N 3.32Å; N93-D95 PolarHBondContact O-N 2.86Å; N93-D95 PolarHBondContact OD1-N 3.02Å; N93-D95 VanDerWaalsContact OD1-N 3.15Å; N93-A96 HydrophobicContact CB-CB 3.95Å; N93-A96 PolarHBondContact O-N 3.06Å; N93-A96 WeakPolarHBondContact OD1-CB 3.4Å; N93-A96 PolarHBondContact OD1-N 2.84Å; N93-Y97 WeakPolarHBondContact O-CB 3.26Å; N93-Y97 PolarHBondContact O-N 2.92Å; N93-H128 PolarHBondContact N-O 2.88Å; N93-C130 WeakPolarHBondContact CA-O 3.15Å; N93-C130 PolarHBondContact N-O 2.9Å; N93-P136 HydrophobicContact CB-CB 4.43Å
94K98.3Very high98.1Very high89 Ų8942.2 Ų42.239%0.38724%0.239SC..Hα-helixtrans-63.6-34.9-178-71.6-172.8-168132.20113.6Y97 S98 C130 D131K94-Y97 PolarHBondContact O-N 3.3Å; K94-S98 VanDerWaalsContact O-CB 3.31Å; K94-S98 WeakPolarHBondContact O-CB 3.48Å; K94-S98 PolarHBondContact O-N 2.71Å; K94-S98 PolarHBondContact O-OG 2.06Å; K94-C130 PolarHBondContact N-O 3.07Å; K94-D131 VanDerWaalsContact CD-OD2 3.23Å; K94-D131 WeakPolarHBondContact CD-OD2 3.18Å; K94-D131 VanDerWaalsContact CE-OD2 3.24Å; K94-D131 WeakPolarHBondContact CE-OD2 3.46Å; K94-D131 WeakPolarHBondContact CG-OD1 3.18Å; K94-D131 PolarHBondContact N-OD1 3.29Å; K94-D131 VanDerWaalsContact N-OD1 3.14Å; K94-D131 IonicContact NZ-OD2 2.69Å; K94-D131 PolarHBondContact NZ-OD2 3.47Å
95D98.1Very high98.1Very high108 Ų10843 Ų4358%0.57824%0.239SC*.Hα-helixtrans-70.2-41.5-178.9-68.6-19.9000111N93 S98 R99N93-D95 VanDerWaalsContact C-N 3.32Å; N93-D95 PolarHBondContact O-N 2.86Å; N93-D95 PolarHBondContact OD1-N 3.02Å; N93-D95 VanDerWaalsContact OD1-N 3.15Å; D95-S98 PolarHBondContact O-N 2.76Å; D95-R99 WeakPolarHBondContact O-CB 3.28Å; D95-R99 WeakPolarHBondContact O-CG 3.39Å; D95-R99 PolarHBondContact O-N 3.26Å; D95-R99 PolarHBondContact O-NH1 2.9Å
96A98.5Very high98Very high0 Ų047.5 Ų47.50%027%0.268CS..Hα-helixtrans-63.2-45.3173.300000111.2N93 S98 R99 I100 V127N93-A96 HydrophobicContact CB-CB 3.95Å; N93-A96 PolarHBondContact O-N 3.06Å; N93-A96 WeakPolarHBondContact OD1-CB 3.4Å; N93-A96 PolarHBondContact OD1-N 2.84Å; A96-S98 VanDerWaalsContact C-N 3.32Å; A96-S98 PolarHBondContact O-N 3.36Å; A96-R99 PolarHBondContact O-N 3.28Å; A96-I100 WeakPolarHBondContact O-CD1 3.14Å; A96-I100 VanDerWaalsContact O-CG1 3.32Å; A96-I100 WeakPolarHBondContact O-CG1 3.22Å; A96-I100 PolarHBondContact O-N 2.81Å; A96-V127 HydrophobicContact CB-CG1 3.9Å
97Y98.6Very high98Very high22 Ų2249.9 Ų49.99%0.08628%0.281CS..Hα-helixtrans-55.2-48.2173.8179.5-90.5000111.5N93 K94 R99 I100 I101 V115 V127 N129N93-Y97 WeakPolarHBondContact O-CB 3.26Å; N93-Y97 PolarHBondContact O-N 2.92Å; K94-Y97 PolarHBondContact O-N 3.3Å; Y97-R99 PolarHBondContact O-N 3.01Å; Y97-I100 PolarHBondContact O-N 3.1Å; Y97-I101 HydrophobicContact CD1-CG1 4.08Å; Y97-I101 HydrophobicContact CE1-CD1 4.45Å; Y97-I101 HydrophobicContact CE1-CG1 3.62Å; Y97-I101 HydrophobicContact CE2-CG1 4.16Å; Y97-I101 WeakPolarHBondContact O-CG1 3.33Å; Y97-I101 PolarHBondContact O-N 3.04Å; Y97-V115 HydrophobicContact CD2-CG2 3.89Å; Y97-V115 HydrophobicContact CE2-CG1 3.94Å; Y97-V115 HydrophobicContact CE2-CG2 4.13Å; Y97-V127 WeakPolarHBondContact CD2-O 3.38Å; Y97-N129 HydrophobicContact CD1-CB 3.59Å; Y97-N129 VanDerWaalsContact CD1-CG 3.49Å; Y97-N129 HydrophobicContact CD2-CB 3.81Å; Y97-N129 HydrophobicContact CE1-CB 3.64Å; Y97-N129 HydrophobicContact CE2-CB 3.85Å; Y97-N129 HydrophobicContact CG-CB 3.68Å
98S98.2Very high98Very high67 Ų6750.3 Ų50.347%0.46929%0.288SS..Hα-helixtrans-64-41.2-179.6-60.70000112.2K94 D95 A96 I100 G102K94-S98 VanDerWaalsContact O-CB 3.31Å; K94-S98 WeakPolarHBondContact O-CB 3.48Å; K94-S98 PolarHBondContact O-N 2.71Å; K94-S98 PolarHBondContact O-OG 2.06Å; D95-S98 PolarHBondContact O-N 2.76Å; A96-S98 VanDerWaalsContact C-N 3.32Å; A96-S98 PolarHBondContact O-N 3.36Å; S98-I100 VanDerWaalsContact C-N 3.35Å; S98-I100 PolarHBondContact O-N 3.09Å; S98-G102 PolarHBondContact O-N 3.14Å
99R98.3Very high98Very high64 Ų6453.2 Ų53.224%0.24230%0.304CS..Hα-helixtrans-59.3-43.9173.7-80.3-169.4-60.4-86.10.3112.3R25 I26 L27 D95 A96 Y97 G102 L104R25-R99 VanDerWaalsContact O-CD 3.25Å; R25-R99 WeakPolarHBondContact O-CD 3.4Å; R25-R99 PolarHBondContact O-NE 3.16Å; I26-R99 PolarHBondContact O-NE 3.01Å; I26-R99 PolarHBondContact O-NH2 3.48Å; I26-R99 VanDerWaalsContact O-NH2 3.07Å; L27-R99 VanDerWaalsContact C-NH2 3.28Å; L27-R99 PolarHBondContact O-NH2 3.09Å; D95-R99 WeakPolarHBondContact O-CB 3.28Å; D95-R99 WeakPolarHBondContact O-CG 3.39Å; D95-R99 PolarHBondContact O-N 3.26Å; D95-R99 PolarHBondContact O-NH1 2.9Å; A96-R99 PolarHBondContact O-N 3.28Å; Y97-R99 PolarHBondContact O-N 3.01Å; R99-G102 PolarHBondContact O-N 3.44Å; R99-L104 HydrophobicContact CB-CD1 3.85Å; R99-L104 HydrophobicContact CG-CD1 3.83Å; R99-L104 VanDerWaalsContact O-CB 3.3Å; R99-L104 WeakPolarHBondContact O-CB 3.41Å; R99-L104 WeakPolarHBondContact O-CG 3.38Å; R99-L104 PolarHBondContact O-N 3.25Å
100I98.5Very high97.9Very high0 Ų059.3 Ų59.30%033%0.331CS..Iπ-helixtrans-68.7-49.6-179.5-68.5162.6000110.9I26 L27 A96 Y97 S98 G102 G103 I107 V115 V117 V127I26-I100 HydrophobicContact CG2-CD1 4.18Å; I26-I100 HydrophobicContact CG2-CG1 3.62Å; L27-I100 HydrophobicContact CD2-CD1 4.46Å; A96-I100 WeakPolarHBondContact O-CD1 3.14Å; A96-I100 VanDerWaalsContact O-CG1 3.32Å; A96-I100 WeakPolarHBondContact O-CG1 3.22Å; A96-I100 PolarHBondContact O-N 2.81Å; Y97-I100 PolarHBondContact O-N 3.1Å; S98-I100 VanDerWaalsContact C-N 3.35Å; S98-I100 PolarHBondContact O-N 3.09Å; I100-G102 PolarHBondContact O-N 2.68Å; I100-G103 PolarHBondContact O-N 3.41Å; I100-I107 HydrophobicContact CG2-CD1 3.92Å; I100-I107 HydrophobicContact CG2-CG1 3.46Å; I100-I107 VanDerWaalsContact CG2-CG1 3.46Å; I100-V115 HydrophobicContact CB-CG2 4.22Å; I100-V115 HydrophobicContact CD1-CG2 4.25Å; I100-V115 HydrophobicContact CG2-CB 4.33Å; I100-V115 HydrophobicContact CG2-CG2 3.69Å; I100-V117 HydrophobicContact CB-CG1 4.47Å; I100-V117 HydrophobicContact CD1-CG1 3.91Å; I100-V117 HydrophobicContact CD1-CG2 4.05Å; I100-V117 HydrophobicContact CG1-CG1 4.17Å; I100-V117 HydrophobicContact CG2-CG1 3.47Å; I100-V117 VanDerWaalsContact CG2-CG1 3.47Å; I100-V127 HydrophobicContact CD1-CB 4.03Å; I100-V127 HydrophobicContact CD1-CG1 4.27Å; I100-V127 HydrophobicContact CD1-CG2 3.69Å
101I97.5Very high97.8Very high64 Ų6460.7 Ų60.733%0.32834%0.34SS..Iπ-helixtrans-62.4-32177.4-69.7-71.7000111.8Y97 G103 I107 K110 V115Y97-I101 HydrophobicContact CD1-CG1 4.08Å; Y97-I101 HydrophobicContact CE1-CD1 4.45Å; Y97-I101 HydrophobicContact CE1-CG1 3.62Å; Y97-I101 HydrophobicContact CE2-CG1 4.16Å; Y97-I101 WeakPolarHBondContact O-CG1 3.33Å; Y97-I101 PolarHBondContact O-N 3.04Å; I101-G103 PolarHBondContact O-N 2.82Å; I101-I107 HydrophobicContact CD1-CD1 3.97Å; I101-K110 HydrophobicContact CD1-CD 4.07Å; I101-V115 HydrophobicContact CD1-CG1 3.51Å; I101-V115 HydrophobicContact CG1-CG1 4.16Å
102G97.2Very high97.6Very high65 Ų6566.3 Ų66.367%0.6738%0.379SS*.Iπ-helixtrans-68.8-1.8173.100000114.8S98 R99 I100S98-G102 PolarHBondContact O-N 3.14Å; R99-G102 PolarHBondContact O-N 3.44Å; I100-G102 PolarHBondContact O-N 2.68Å
103G95.6Very high97.5Very high62 Ų6268.1 Ų68.164%0.63939%0.391SS*.Iπ-helixtrans90.813.9173.800000115.1I100 I101 W105I100-G103 PolarHBondContact O-N 3.41Å; I101-G103 PolarHBondContact O-N 2.82Å; G103-W105 PolarHBondContact O-N 2.97Å
104L94.7Very high97.4Very high79 Ų7967 Ų6741%0.41439%0.385SS..Iπ-helixtrans-71.7-17.1178.1-65.9-174.8000113.9I26 R99I26-L104 HydrophobicContact CD1-CB 3.73Å; I26-L104 VanDerWaalsContact CD1-O 3.31Å; I26-L104 WeakPolarHBondContact CD1-O 3.43Å; R99-L104 HydrophobicContact CB-CD1 3.85Å; R99-L104 HydrophobicContact CG-CD1 3.83Å; R99-L104 VanDerWaalsContact O-CB 3.3Å; R99-L104 WeakPolarHBondContact O-CB 3.41Å; R99-L104 WeakPolarHBondContact O-CG 3.38Å; R99-L104 PolarHBondContact O-N 3.25Å
105W97.2Very high97.5Very high51 Ų5162.8 Ų62.819%0.19337%0.367CS..SBendtrans-150.1147.7177.9-158.1-101.5000111.7F22 I26 G103 I107 E118 P120F22-W105 HydrophobicContact CB-CH2 4.15Å; F22-W105 HydrophobicContact CB-CZ2 4.26Å; F22-W105 AromaticContact CD2-CD2 3.84Å; F22-W105 HydrophobicContact CD2-CD2 3.84Å; F22-W105 AromaticContact CD2-CE2 3.46Å; F22-W105 VanDerWaalsContact CD2-CE2 3.46Å; F22-W105 HydrophobicContact CD2-CE3 4.42Å; F22-W105 HydrophobicContact CD2-CG 4.21Å; F22-W105 HydrophobicContact CD2-CH2 4.32Å; F22-W105 AromaticContact CD2-CZ2 3.74Å; F22-W105 HydrophobicContact CD2-CZ2 3.74Å; F22-W105 AromaticContact CD2-NE1 3.61Å; F22-W105 AromaticContact CE2-CD1 3.88Å; F22-W105 HydrophobicContact CE2-CD2 4.39Å; F22-W105 AromaticContact CE2-CE2 3.99Å; F22-W105 HydrophobicContact CE2-CG 4.32Å; F22-W105 AromaticContact CE2-NE1 3.62Å; F22-W105 HydrophobicContact CG-CZ2 4.35Å; I26-W105 HydrophobicContact CD1-CB 4.08Å; I26-W105 HydrophobicContact CD1-CE3 3.97Å; I26-W105 HydrophobicContact CG1-CB 4.11Å; I26-W105 HydrophobicContact CG1-CD2 4.02Å; I26-W105 HydrophobicContact CG1-CE3 3.64Å; I26-W105 HydrophobicContact CG1-CG 4.25Å; I26-W105 HydrophobicContact CG1-CZ3 4.35Å; I26-W105 HydrophobicContact CG2-CB 3.68Å; I26-W105 HydrophobicContact CG2-CG 4.13Å; G103-W105 PolarHBondContact O-N 2.97Å; W105-I107 PolarHBondContact O-N 2.92Å; W105-E118 PolarHBondContact NE1-O 3.14Å; W105-P120 HydrophobicContact CH2-CG 4.32Å; W105-P120 HydrophobicContact CZ2-CG 4.28Å
106P97.7Very high97.5Very high96 Ų9660.2 Ų60.262%0.62335%0.35SS*.  trans-61.9133177-23.334.5000112.9V117P106-V117 WeakPolarHBondContact O-CG1 3.35Å
107I98.5Very high97.5Very high64 Ų6460.2 Ų60.233%0.32835%0.35SS..EExtended strand (participates in β ladder)trans-92.6129.3173-63.5167.2000108.4I100 I101 W105 L109 K110 V115 V117I100-I107 HydrophobicContact CG2-CD1 3.92Å; I100-I107 HydrophobicContact CG2-CG1 3.46Å; I100-I107 VanDerWaalsContact CG2-CG1 3.46Å; I101-I107 HydrophobicContact CD1-CD1 3.97Å; W105-I107 PolarHBondContact O-N 2.92Å; I107-L109 WeakPolarHBondContact CG2-O 3.49Å; I107-K110 HydrophobicContact CG2-CB 4.18Å; I107-V115 HydrophobicContact CD1-CG1 4.06Å; I107-V115 HydrophobicContact CG1-CG1 4.46Å; I107-V115 HydrophobicContact CG2-CB 4.28Å; I107-V115 HydrophobicContact CG2-CG1 4.29Å; I107-V117 HydrophobicContact CG1-CG1 4.47Å
108T98.2Very high97.5Very high66 Ų6662.7 Ų62.741%0.40536%0.363SS..EExtended strand (participates in β ladder)trans-91.7-33.117657.90000112.3K116 E118T108-K116 PolarHBondContact N-O 3.47Å; T108-K116 WeakPolarHBondContact OG1-CG 3.28Å; T108-K116 PolarHBondContact OG1-O 3.17Å; T108-E118 HydrophobicContact CG2-CB 4.47Å; T108-E118 HydrophobicContact CG2-CG 3.96Å
109L98.3Very high97.5Very high88 Ų8859.7 Ų59.746%0.46134%0.342SS..EExtended strand (participates in β ladder)trans-148144.3173.1-174.459.9000110I107 K116 W126I107-L109 WeakPolarHBondContact CG2-O 3.49Å; L109-K116 HydrophobicContact CB-CB 3.84Å; L109-K116 HydrophobicContact CB-CD 4.41Å; L109-K116 PolarHBondContact N-O 2.97Å; L109-K116 PolarHBondContact O-N 3.03Å; L109-W126 HydrophobicContact CB-CH2 4.18Å; L109-W126 HydrophobicContact CD2-CH2 3.57Å; L109-W126 HydrophobicContact CD2-CZ2 3.83Å; L109-W126 HydrophobicContact CG-CH2 3.9Å
110K97.5Very high97.4Very high130 Ų13057.7 Ų57.757%0.56534%0.337SS*.EExtended strand (participates in β ladder)trans-125.7129.7177.9-178.5171.8179.6179.90109.9I101 I107 V115I101-K110 HydrophobicContact CD1-CD 4.07Å; I107-K110 HydrophobicContact CG2-CB 4.18Å; K110-V115 HydrophobicContact CB-CG1 4.41Å; K110-V115 HydrophobicContact CG-CG1 4.06Å
111E97.5Very high97.3Very high94 Ų9460.2 Ų60.244%0.43936%0.363SS..  trans-113.9-179.6170.8-62.4-177.4170.300109.7D113 S114 W126E111-D113 VanDerWaalsContact C-N 3.33Å; E111-D113 PolarHBondContact O-N 2.94Å; E111-S114 PolarHBondContact N-O 3.39Å; E111-S114 PolarHBondContact OE2-OG 3.15Å; E111-W126 HydrophobicContact CB-CZ3 4.49Å; E111-W126 HydrophobicContact CG-CH2 3.82Å; E111-W126 HydrophobicContact CG-CZ3 3.85Å; E111-W126 WeakPolarHBondContact OE1-CH2 3.48Å
112S93.8Very high97.2Very high117 Ų11758.2 Ų58.282%0.81836%0.358SS*.SBendtrans-60.4-39.6-175.946.30000113.6
113D95.8Very high97.3Very high82 Ų8255.3 Ų55.344%0.43933%0.327SS..SBendtrans-128.18.8-172.767.1-39.7000112.5E111 H128 N129E111-D113 VanDerWaalsContact C-N 3.33Å; E111-D113 PolarHBondContact O-N 2.94Å; D113-H128 CarbonylContact O-C 3.57Å; D113-H128 WeakPolarHBondContact O-CA 3.48Å; D113-N129 PolarHBondContact O-N 2.84Å
114S98.6Very high97.5Very high0 Ų052.6 Ų52.60%030%0.298CS..EExtended strand (participates in β ladder)trans-148.9157.8-178.980.70000112.5E111 W126 V127E111-S114 PolarHBondContact N-O 3.39Å; E111-S114 PolarHBondContact OE2-OG 3.15Å; S114-W126 VanDerWaalsContact OG-CE3 3.25Å; S114-W126 WeakPolarHBondContact OG-CZ3 3.4Å; S114-V127 CarbonylContact C-O 3.57Å; S114-V127 VanDerWaalsContact CA-O 3.29Å; S114-V127 WeakPolarHBondContact CA-O 3.47Å
115V98.7Very high97.6Very high0 Ų048.8 Ų48.80%028%0.279CS..EExtended strand (participates in β ladder)trans-131.3139.2172.9-71.60000109.9Y97 I100 I101 I107 K110 W126 V127Y97-V115 HydrophobicContact CD2-CG2 3.89Å; Y97-V115 HydrophobicContact CE2-CG1 3.94Å; Y97-V115 HydrophobicContact CE2-CG2 4.13Å; I100-V115 HydrophobicContact CB-CG2 4.22Å; I100-V115 HydrophobicContact CD1-CG2 4.25Å; I100-V115 HydrophobicContact CG2-CB 4.33Å; I100-V115 HydrophobicContact CG2-CG2 3.69Å; I101-V115 HydrophobicContact CD1-CG1 3.51Å; I101-V115 HydrophobicContact CG1-CG1 4.16Å; I107-V115 HydrophobicContact CD1-CG1 4.06Å; I107-V115 HydrophobicContact CG1-CG1 4.46Å; I107-V115 HydrophobicContact CG2-CB 4.28Å; I107-V115 HydrophobicContact CG2-CG1 4.29Å; K110-V115 HydrophobicContact CB-CG1 4.41Å; K110-V115 HydrophobicContact CG-CG1 4.06Å; V115-W126 WeakPolarHBondContact O-CA 3.26Å; V115-V127 HydrophobicContact CG2-CB 4.13Å; V115-V127 PolarHBondContact N-O 3.02Å; V115-V127 PolarHBondContact O-N 3.35Å
116K98.8Very high97.7Very high53 Ų5347.9 Ų47.923%0.2328%0.275CS..EExtended strand (participates in β ladder)trans-92.8129.3167.8-164.6-173.3176.1-165.90109.1T108 L109 A124 F125 W126T108-K116 PolarHBondContact N-O 3.47Å; T108-K116 WeakPolarHBondContact OG1-CG 3.28Å; T108-K116 PolarHBondContact OG1-O 3.17Å; L109-K116 HydrophobicContact CB-CB 3.84Å; L109-K116 HydrophobicContact CB-CD 4.41Å; L109-K116 PolarHBondContact N-O 2.97Å; L109-K116 PolarHBondContact O-N 3.03Å; K116-A124 HydrophobicContact CG-CB 4.48Å; K116-F125 WeakPolarHBondContact CA-O 3.46Å; K116-W126 HydrophobicContact CB-CD2 3.93Å; K116-W126 HydrophobicContact CB-CE3 3.92Å; K116-W126 HydrophobicContact CB-CH2 3.95Å; K116-W126 HydrophobicContact CB-CZ2 3.91Å; K116-W126 HydrophobicContact CB-CZ3 3.93Å; K116-W126 HydrophobicContact CD-CZ2 4.12Å; K116-W126 HydrophobicContact CG-CD2 4.24Å; K116-W126 HydrophobicContact CG-CZ2 4.27Å
117V98.8Very high97.8Very high0 Ų043.3 Ų43.30%025%0.246CC..EExtended strand (participates in β ladder)trans-129.6161.2171.3-63.90000109.3F22 I100 P106 I107 A124 F125 V127F22-V117 HydrophobicContact CE2-CG2 4.02Å; F22-V117 HydrophobicContact CZ-CG2 4.02Å; I100-V117 HydrophobicContact CB-CG1 4.47Å; I100-V117 HydrophobicContact CD1-CG1 3.91Å; I100-V117 HydrophobicContact CD1-CG2 4.05Å; I100-V117 HydrophobicContact CG1-CG1 4.17Å; I100-V117 HydrophobicContact CG2-CG1 3.47Å; I100-V117 VanDerWaalsContact CG2-CG1 3.47Å; P106-V117 WeakPolarHBondContact O-CG1 3.35Å; I107-V117 HydrophobicContact CG1-CG1 4.47Å; V117-A124 CarbonylContact O-C 3.58Å; V117-A124 WeakPolarHBondContact O-CA 3.43Å; V117-F125 HydrophobicContact CG2-CB 4.05Å; V117-F125 PolarHBondContact N-O 2.88Å; V117-F125 PolarHBondContact O-N 2.99Å; V117-V127 HydrophobicContact CG2-CG2 4.36Å
118E98.6Very high97.8Very high75 Ų7541.4 Ų41.435%0.3524%0.235SC..EExtended strand (participates in β ladder)trans-118.7129.8176.2-71.6173.9-173.500109.9W105 T108 Y123 A124W105-E118 PolarHBondContact NE1-O 3.14Å; T108-E118 HydrophobicContact CG2-CB 4.47Å; T108-E118 HydrophobicContact CG2-CG 3.96Å; E118-Y123 WeakPolarHBondContact CA-O 3.5Å; E118-A124 HydrophobicContact CG-CB 4.46Å
119A98.4Very high97.8Very high4 Ų441.7 Ų41.73%0.03323%0.234CC..EExtended strand (participates in β ladder)trans-67.8160.4166.800000109.8F22 Y23 G121 G122 Y123 F125F22-A119 HydrophobicContact CD1-CB 3.54Å; F22-A119 HydrophobicContact CE1-CB 3.37Å; F22-A119 HydrophobicContact CG-CB 4.22Å; F22-A119 HydrophobicContact CZ-CB 3.92Å; Y23-A119 HydrophobicContact CE2-CB 4.43Å; A119-G121 PolarHBondContact O-N 3Å; A119-G122 PolarHBondContact O-N 3.22Å; A119-Y123 PolarHBondContact N-O 3.45Å; A119-F125 HydrophobicContact CB-CD2 4.33Å; A119-F125 HydrophobicContact CB-CE2 3.86Å
120P96.4Very high97.8Very high22 Ų2239.4 Ų39.414%0.14323%0.225CC..THydrogen-bonded Turntrans-49.8130.8167.8-2837.5000111.5E18 F22 W105E18-P120 HydrophobicContact CB-CB 4.32Å; E18-P120 HydrophobicContact CB-CG 3.77Å; F22-P120 HydrophobicContact CB-CG 4.5Å; W105-P120 HydrophobicContact CH2-CG 4.32Å; W105-P120 HydrophobicContact CZ2-CG 4.28Å
121G94.5Very high97.6Very high53 Ų5337.5 Ų37.555%0.54622%0.221SC..THydrogen-bonded Turntrans96.3-5.1-17000000114.9A119A119-G121 PolarHBondContact O-N 3Å
122G97.1Very high97.3Very high22 Ų2234.4 Ų34.423%0.22721%0.21CC..THydrogen-bonded Turntrans88.99.5174.800000114.6A119 A124A119-G122 PolarHBondContact O-N 3.22Å; G122-A124 PolarHBondContact O-N 2.89Å
123Y98.6Very high97.1Very high3 Ų336.9 Ų36.91%0.01221%0.214CC..EExtended strand (participates in β ladder)trans-72.2115.4-179.9-52.2-68.3000110.7F11 K12 L82 F86 E118 A119 F125 A195F11-Y123 HydrophobicContact CB-CD2 4.32Å; F11-Y123 HydrophobicContact CB-CE2 4.01Å; F11-Y123 AromaticContact CD1-CD1 3.43Å; F11-Y123 HydrophobicContact CD1-CD1 3.43Å; F11-Y123 VanDerWaalsContact CD1-CD1 3.43Å; F11-Y123 HydrophobicContact CD1-CD2 4.02Å; F11-Y123 AromaticContact CD1-CE1 3.63Å; F11-Y123 HydrophobicContact CD1-CE1 3.63Å; F11-Y123 HydrophobicContact CD1-CE2 4.19Å; F11-Y123 AromaticContact CD1-CG 3.63Å; F11-Y123 HydrophobicContact CD1-CG 3.63Å; F11-Y123 AromaticContact CD1-CZ 4Å; F11-Y123 AromaticContact CE1-CD1 3.62Å; F11-Y123 HydrophobicContact CE1-CD1 3.62Å; F11-Y123 HydrophobicContact CE1-CE1 4.24Å; F11-Y123 AromaticContact CE1-CG 3.82Å; F11-Y123 HydrophobicContact CE1-CG 3.82Å; F11-Y123 HydrophobicContact CG-CD1 4.36Å; F11-Y123 HydrophobicContact CG-CD2 4.17Å; F11-Y123 HydrophobicContact CG-CE1 4.49Å; F11-Y123 HydrophobicContact CG-CE2 4.29Å; F11-Y123 HydrophobicContact CG-CG 4.19Å; K12-Y123 PolarHBondContact O-OH 2.89Å; L82-Y123 HydrophobicContact CD1-CD1 3.87Å; L82-Y123 HydrophobicContact CD1-CE1 3.71Å; F86-Y123 HydrophobicContact CD1-CD1 4.19Å; F86-Y123 HydrophobicContact CE1-CD1 4.46Å; E118-Y123 WeakPolarHBondContact CA-O 3.5Å; A119-Y123 PolarHBondContact N-O 3.45Å; Y123-F125 WeakPolarHBondContact O-CD2 3.48Å; Y123-A195 HydrophobicContact CE1-CB 4.2Å; Y123-A195 PolarHBondContact OH-O 2.89Å
124A98.7Very high96.9Very high5 Ų535.3 Ų35.34%0.04122%0.217CC..EExtended strand (participates in β ladder)trans-76141-176.600000114.4Q87 Y88 I89 K116 V117 E118 G122Q87-A124 WeakPolarHBondContact O-CB 3.34Å; Y88-A124 CarbonylContact C-O 2.96Å; Y88-A124 WeakPolarHBondContact CA-O 3.39Å; I89-A124 PolarHBondContact N-O 2.88Å; K116-A124 HydrophobicContact CG-CB 4.48Å; V117-A124 CarbonylContact O-C 3.58Å; V117-A124 WeakPolarHBondContact O-CA 3.43Å; E118-A124 HydrophobicContact CG-CB 4.46Å; G122-A124 PolarHBondContact O-N 2.89Å
125F98.9Very high96.9Very high0 Ų035.8 Ų35.80%022%0.22CC..EExtended strand (participates in β ladder)trans-128.4130.8170.4-69.3-100.1000109.7F11 F22 Y23 L27 I89 I91 K116 V117 A119 Y123F11-F125 AromaticContact CE2-CZ 3.87Å; F11-F125 HydrophobicContact CE2-CZ 3.87Å; F11-F125 HydrophobicContact CZ-CZ 4.29Å; F22-F125 AromaticContact CE1-CD2 3.95Å; F22-F125 HydrophobicContact CE1-CD2 3.95Å; F22-F125 AromaticContact CE1-CE2 3.95Å; F22-F125 HydrophobicContact CE1-CE2 3.95Å; F22-F125 AromaticContact CZ-CD2 3.92Å; F22-F125 HydrophobicContact CZ-CD2 3.92Å; F22-F125 HydrophobicContact CZ-CE2 4.38Å; F22-F125 HydrophobicContact CZ-CG 4.41Å; Y23-F125 HydrophobicContact CE1-CE1 4.22Å; Y23-F125 HydrophobicContact CE1-CE2 4.27Å; Y23-F125 AromaticContact CE1-CZ 3.62Å; Y23-F125 HydrophobicContact CE1-CZ 3.62Å; Y23-F125 AromaticContact CZ-CZ 3.95Å; Y23-F125 WeakPolarHBondContact OH-CZ 3.35Å; L27-F125 HydrophobicContact CD1-CD1 4Å; L27-F125 HydrophobicContact CD1-CE1 4.1Å; L27-F125 HydrophobicContact CD1-CG 4.31Å; I89-F125 HydrophobicContact CB-CD1 3.69Å; I89-F125 HydrophobicContact CB-CE1 3.66Å; I89-F125 HydrophobicContact CB-CZ 4.47Å; I89-F125 HydrophobicContact CD1-CE1 3.91Å; I89-F125 HydrophobicContact CD1-CZ 4.23Å; I89-F125 HydrophobicContact CG1-CE1 4.24Å; I89-F125 HydrophobicContact CG2-CD1 3.95Å; I89-F125 HydrophobicContact CG2-CE1 3.91Å; I89-F125 CarbonylContact O-C 3.59Å; I89-F125 VanDerWaalsContact O-CA 3.28Å; I89-F125 WeakPolarHBondContact O-CA 3.34Å; I91-F125 HydrophobicContact CD1-CD1 3.68Å; I91-F125 HydrophobicContact CD1-CE1 4.23Å; I91-F125 HydrophobicContact CG1-CD1 4.36Å; K116-F125 WeakPolarHBondContact CA-O 3.46Å; V117-F125 HydrophobicContact CG2-CB 4.05Å; V117-F125 PolarHBondContact N-O 2.88Å; V117-F125 PolarHBondContact O-N 2.99Å; A119-F125 HydrophobicContact CB-CD2 4.33Å; A119-F125 HydrophobicContact CB-CE2 3.86Å; Y123-F125 WeakPolarHBondContact O-CD2 3.48Å
126W98.9Very high96.9Very high31 Ų3136.5 Ų36.512%0.11723%0.225CC..EExtended strand (participates in β ladder)trans-95.8113.7165.8-80.8103.9000109.2Y88 I89 R90 I91 L109 E111 S114 V115 K116Y88-W126 AromaticContact CD1-CD1 3.77Å; Y88-W126 AromaticContact CD1-NE1 3.96Å; Y88-W126 AromaticContact CD2-CD1 3.64Å; Y88-W126 AromaticContact CG-CD1 3.47Å; Y88-W126 VanDerWaalsContact CG-CD1 3.47Å; I89-W126 PolarHBondContact O-N 3.02Å; R90-W126 CarbonylContact C-O 3.4Å; R90-W126 WeakPolarHBondContact CA-O 3.29Å; I91-W126 PolarHBondContact N-O 3.08Å; L109-W126 HydrophobicContact CB-CH2 4.18Å; L109-W126 HydrophobicContact CD2-CH2 3.57Å; L109-W126 HydrophobicContact CD2-CZ2 3.83Å; L109-W126 HydrophobicContact CG-CH2 3.9Å; E111-W126 HydrophobicContact CB-CZ3 4.49Å; E111-W126 HydrophobicContact CG-CH2 3.82Å; E111-W126 HydrophobicContact CG-CZ3 3.85Å; E111-W126 WeakPolarHBondContact OE1-CH2 3.48Å; S114-W126 VanDerWaalsContact OG-CE3 3.25Å; S114-W126 WeakPolarHBondContact OG-CZ3 3.4Å; V115-W126 WeakPolarHBondContact O-CA 3.26Å; K116-W126 HydrophobicContact CB-CD2 3.93Å; K116-W126 HydrophobicContact CB-CE3 3.92Å; K116-W126 HydrophobicContact CB-CH2 3.95Å; K116-W126 HydrophobicContact CB-CZ2 3.91Å; K116-W126 HydrophobicContact CB-CZ3 3.93Å; K116-W126 HydrophobicContact CD-CZ2 4.12Å; K116-W126 HydrophobicContact CG-CD2 4.24Å; K116-W126 HydrophobicContact CG-CZ2 4.27Å
127V98.9Very high96.9Very high0 Ų034 Ų340%021%0.214CC..EExtended strand (participates in β ladder)trans-105.1117.6178.4-172.30000108.4L27 I91 A96 Y97 I100 S114 V115 V117L27-V127 HydrophobicContact CD2-CG2 3.97Å; I91-V127 WeakPolarHBondContact O-CA 3.42Å; A96-V127 HydrophobicContact CB-CG1 3.9Å; Y97-V127 WeakPolarHBondContact CD2-O 3.38Å; I100-V127 HydrophobicContact CD1-CB 4.03Å; I100-V127 HydrophobicContact CD1-CG1 4.27Å; I100-V127 HydrophobicContact CD1-CG2 3.69Å; S114-V127 CarbonylContact C-O 3.57Å; S114-V127 VanDerWaalsContact CA-O 3.29Å; S114-V127 WeakPolarHBondContact CA-O 3.47Å; V115-V127 HydrophobicContact CG2-CB 4.13Å; V115-V127 PolarHBondContact N-O 3.02Å; V115-V127 PolarHBondContact O-N 3.35Å; V117-V127 HydrophobicContact CG2-CG2 4.36Å
128H98.8Very high96.8Very high24 Ų2436 Ų3611%0.11122%0.222CC..EExtended strand (participates in β ladder)trans-96145.3-178.5-69.4-108.6000111.3R90 I91 N93 D113 C130R90-H128 VanDerWaalsContact CG-CD2 3.49Å; R90-H128 WeakPolarHBondContact CG-CD2 3.33Å; R90-H128 WeakPolarHBondContact CG-NE2 3.2Å; I91-H128 PolarHBondContact O-N 3Å; N93-H128 PolarHBondContact N-O 2.88Å; D113-H128 CarbonylContact O-C 3.57Å; D113-H128 WeakPolarHBondContact O-CA 3.48Å; H128-C130 PolarHBondContact O-N 3.02Å
129N98.5Very high96.8Very high72 Ų7233.1 Ų33.139%0.38521%0.208SC..SBendtrans-78.952.2176.1-168.916.3000112Y97 D113Y97-N129 HydrophobicContact CD1-CB 3.59Å; Y97-N129 VanDerWaalsContact CD1-CG 3.49Å; Y97-N129 HydrophobicContact CD2-CB 3.81Å; Y97-N129 HydrophobicContact CE1-CB 3.64Å; Y97-N129 HydrophobicContact CE2-CB 3.85Å; Y97-N129 HydrophobicContact CG-CB 3.68Å; D113-N129 PolarHBondContact O-N 2.84Å
130C97.7Very high96.9Very high41 Ų4132.9 Ų32.928%0.27721%0.206SC..SBendtrans-146.6160.6176.261.70000109.1H92 N93 K94 H128H92-C130 CarbonylContact C-O 3.59Å; H92-C130 WeakPolarHBondContact CA-O 3.18Å; H92-C130 VanDerWaalsContact CG-SG 3.53Å; N93-C130 WeakPolarHBondContact CA-O 3.15Å; N93-C130 PolarHBondContact N-O 2.9Å; K94-C130 PolarHBondContact N-O 3.07Å; H128-C130 PolarHBondContact O-N 3.02Å
131D93.9Very high97Very high90 Ų9031.9 Ų31.948%0.48120%0.199SC..  trans-104.3153.1173.5-57.2-53.6000109K94K94-D131 VanDerWaalsContact CD-OD2 3.23Å; K94-D131 WeakPolarHBondContact CD-OD2 3.18Å; K94-D131 VanDerWaalsContact CE-OD2 3.24Å; K94-D131 WeakPolarHBondContact CE-OD2 3.46Å; K94-D131 WeakPolarHBondContact CG-OD1 3.18Å; K94-D131 PolarHBondContact N-OD1 3.29Å; K94-D131 VanDerWaalsContact N-OD1 3.14Å; K94-D131 IonicContact NZ-OD2 2.69Å; K94-D131 PolarHBondContact NZ-OD2 3.47Å
132S91Very high97.2Very high29 Ų2929.4 Ų29.420%0.20317%0.174CC..  trans-95.3149.1171.953.20000111.6G134 D135 P136S132-G134 PolarHBondContact O-N 3.33Å; S132-G134 PolarHBondContact OG-O 2.81Å; S132-D135 VanDerWaalsContact OG-C 3.25Å; S132-D135 PolarHBondContact OG-O 2.72Å; S132-P136 WeakPolarHBondContact OG-CA 3.45Å
133D89Confident97.3Very high169 Ų16928.3 Ų28.390%0.90416%0.163SC*.SBendtrans-78100.3159-17119.1000108.3
134G93Very high97.3Very high49 Ų4928.2 Ų28.251%0.50516%0.162SC..SBendtrans95.2-142.3-172.200000113.2S132 P136S132-G134 PolarHBondContact O-N 3.33Å; S132-G134 PolarHBondContact OG-O 2.81Å; G134-P136 WeakPolarHBondContact O-CD 3.41Å
135D97.5Very high97.3Very high10 Ų1030 Ų305%0.05318%0.175CC..  trans-61.5122.9-171.8-178.612.1000113H66 F67 S132 V137 R138H66-D135 WeakPolarHBondContact CA-OD2 3.31Å; H66-D135 HydrophobicContact CB-CB 4.47Å; H66-D135 IonicContact CD2-OD1 2.87Å; H66-D135 PolarHBondContact CD2-OD1 2.88Å; F67-D135 WeakPolarHBondContact CB-OD2 3.17Å; F67-D135 PolarHBondContact N-OD2 3.46Å; S132-D135 VanDerWaalsContact OG-C 3.25Å; S132-D135 PolarHBondContact OG-O 2.72Å; D135-V137 VanDerWaalsContact C-N 3.27Å; D135-V137 PolarHBondContact O-N 2.9Å; D135-V137 PolarHBondContact OD1-N 2.79Å; D135-R138 WeakPolarHBondContact O-CD 3.42Å; D135-R138 PolarHBondContact O-NH1 2.83Å
136P98.3Very high97.3Very high15 Ų1533.8 Ų33.810%0.09720%0.195CC..SBendtrans-61.8-24.5174.4-27.137.7000115.4Y60 I91 H92 N93 S132 G134 R138Y60-P136 HydrophobicContact CD1-CG 4.29Å; Y60-P136 HydrophobicContact CD2-CB 3.59Å; Y60-P136 HydrophobicContact CD2-CG 3.71Å; Y60-P136 HydrophobicContact CE2-CB 3.68Å; Y60-P136 HydrophobicContact CE2-CG 4.21Å; Y60-P136 HydrophobicContact CG-CB 4.14Å; Y60-P136 HydrophobicContact CG-CG 3.75Å; I91-P136 CarbonylContact C-O 3.5Å; I91-P136 VanDerWaalsContact CA-O 3.3Å; I91-P136 WeakPolarHBondContact CA-O 3.39Å; I91-P136 HydrophobicContact CG2-CB 4.13Å; H92-P136 PolarHBondContact N-O 2.85Å; H92-P136 WeakPolarHBondContact O-CB 3.34Å; N93-P136 HydrophobicContact CB-CB 4.43Å; S132-P136 WeakPolarHBondContact OG-CA 3.45Å; G134-P136 WeakPolarHBondContact O-CD 3.41Å; P136-R138 WeakPolarHBondContact O-CG 3.07Å; P136-R138 PolarHBondContact O-N 2.66Å
137V98.7Very high97.2Very high1 Ų133.2 Ų33.21%0.00619%0.194CC..EExtended strand (participates in β ladder)trans-81106.2178.6-173.30000109.6M29 Y60 F67 I89 I91 D135M29-V137 HydrophobicContact CE-CG2 4.26Å; Y60-V137 HydrophobicContact CD2-CG2 3.97Å; Y60-V137 HydrophobicContact CE2-CG2 4.04Å; F67-V137 HydrophobicContact CB-CB 4.34Å; F67-V137 HydrophobicContact CB-CG1 4.39Å; F67-V137 HydrophobicContact CD1-CB 4.37Å; F67-V137 HydrophobicContact CD1-CG1 3.63Å; F67-V137 HydrophobicContact CE1-CG1 4.39Å; F67-V137 HydrophobicContact CG-CG1 4.37Å; I89-V137 HydrophobicContact CG2-CG1 3.66Å; I91-V137 HydrophobicContact CG1-CG2 4.45Å; D135-V137 VanDerWaalsContact C-N 3.27Å; D135-V137 PolarHBondContact O-N 2.9Å; D135-V137 PolarHBondContact OD1-N 2.79Å
138R98.2Very high97.2Very high42 Ų4241.7 Ų41.716%0.15823%0.231CC..EExtended strand (participates in β ladder)trans-102.3-24.8-168.4-59.2-44.8-57.9166.74.4114.5R90 H92 D135 P136 N177 T180R90-R138 PolarHBondContact O-N 2.77Å; H92-R138 HydrophobicContact CB-CG 4.13Å; D135-R138 WeakPolarHBondContact O-CD 3.42Å; D135-R138 PolarHBondContact O-NH1 2.83Å; P136-R138 WeakPolarHBondContact O-CG 3.07Å; P136-R138 PolarHBondContact O-N 2.66Å; R138-N177 PolarHBondContact NH1-O 2.89Å; R138-N177 VanDerWaalsContact NH1-O 3.09Å; R138-N177 PolarHBondContact NH2-O 3.38Å; R138-N177 VanDerWaalsContact NH2-O 3.14Å; R138-T180 PolarHBondContact O-N 2.9Å; R138-T180 PolarHBondContact O-OG1 2.99Å
139M98.7Very high97.1Very high13 Ų1346.8 Ų46.86%0.06425%0.249CC..EExtended strand (participates in β ladder)trans-154.7141.6-174.6-173.5177.5-80.300112.2Y88 I89 R90 V171 T180 K182Y88-M139 HydrophobicContact CE2-SD 4.24Å; I89-M139 CarbonylContact C-O 3.52Å; I89-M139 VanDerWaalsContact CA-O 3.31Å; I89-M139 WeakPolarHBondContact CA-O 3.46Å; R90-M139 HydrophobicContact CB-CB 3.73Å; R90-M139 PolarHBondContact N-O 2.86Å; M139-V171 HydrophobicContact CE-CG1 4.01Å; M139-V171 HydrophobicContact CE-CG2 4.18Å; M139-T180 CarbonylContact C-O 3.55Å; M139-T180 VanDerWaalsContact CA-O 3.26Å; M139-T180 WeakPolarHBondContact CA-O 3.49Å; M139-T180 WeakPolarHBondContact CB-OG1 3.5Å; M139-T180 WeakPolarHBondContact CE-OG1 3.37Å; M139-T180 WeakPolarHBondContact CG-OG1 3.45Å; M139-K182 HydrophobicContact CE-CB 4.09Å; M139-K182 HydrophobicContact CE-CD 4.19Å; M139-K182 HydrophobicContact CG-CB 3.84Å; M139-K182 HydrophobicContact SD-CB 3.51Å; M139-K182 VanDerWaalsContact SD-CB 3.51Å; M139-K182 HydrophobicContact SD-CD 3.54Å; M139-K182 VanDerWaalsContact SD-CD 3.54Å; M139-K182 HydrophobicContact SD-CG 4.16Å
140V98.9Very high97.1Very high0 Ų043.3 Ų43.30%023%0.231CC..EExtended strand (participates in β ladder)trans-108.2129.1157.2-1770000107.7F9 F67 F86 I89 L142 T180 L181 K182F9-V140 HydrophobicContact CB-CG2 4.44Å; F9-V140 HydrophobicContact CD2-CG1 3.79Å; F9-V140 HydrophobicContact CE2-CG1 4.11Å; F9-V140 HydrophobicContact CG-CG1 4.34Å; F67-V140 HydrophobicContact CD1-CG2 4.48Å; F67-V140 HydrophobicContact CE1-CG2 3.5Å; F67-V140 HydrophobicContact CE2-CG2 4.32Å; F67-V140 HydrophobicContact CZ-CG2 3.4Å; F86-V140 HydrophobicContact CE2-CG1 4.37Å; I89-V140 HydrophobicContact CD1-CG2 4.5Å; I89-V140 HydrophobicContact CG1-CG2 4.19Å; V140-L142 HydrophobicContact CG1-CD2 4.12Å; V140-L142 HydrophobicContact CG1-CG 4.29Å; V140-T180 PolarHBondContact N-O 3.48Å; V140-L181 CarbonylContact O-C 3.48Å; V140-L181 WeakPolarHBondContact O-CA 3.34Å; V140-K182 PolarHBondContact O-N 2.93Å
141A98.9Very high97.2Very high0 Ų042.7 Ų42.70%023%0.226CC..EExtended strand (participates in β ladder)trans-108.4127.8175.100000110.6Q87 Y88 K182 I184Q87-A141 HydrophobicContact CB-CB 3.93Å; Q87-A141 WeakPolarHBondContact CB-O 3.49Å; Q87-A141 PolarHBondContact N-O 3.05Å; Y88-A141 HydrophobicContact CD1-CB 3.84Å; Y88-A141 HydrophobicContact CD2-CB 3.76Å; Y88-A141 HydrophobicContact CE1-CB 3.65Å; Y88-A141 HydrophobicContact CE2-CB 3.57Å; Y88-A141 HydrophobicContact CG-CB 3.9Å; Y88-A141 PolarHBondContact N-O 3.17Å; Y88-A141 PolarHBondContact O-N 2.91Å; A141-K182 CarbonylContact C-O 3.56Å; A141-K182 VanDerWaalsContact CA-O 3.29Å; A141-K182 WeakPolarHBondContact CA-O 3.35Å; A141-K182 HydrophobicContact CB-CB 4.18Å; A141-K182 HydrophobicContact CB-CG 4.46Å; A141-I184 HydrophobicContact CB-CD1 4.1Å
142L98.9Very high97.4Very high1 Ų141.2 Ų41.21%0.00522%0.218CC..EExtended strand (participates in β ladder)trans-123.4149.5177-58-179.6000109.9F9 D85 F86 V140 L181 K182 L183 I184 H248F9-L142 HydrophobicContact CE2-CD1 4.49Å; F9-L142 HydrophobicContact CE2-CD2 3.81Å; F9-L142 HydrophobicContact CZ-CD2 3.98Å; D85-L142 CarbonylContact O-C 3.54Å; D85-L142 WeakPolarHBondContact O-CA 3.35Å; F86-L142 HydrophobicContact CD2-CD2 4.1Å; V140-L142 HydrophobicContact CG1-CD2 4.12Å; V140-L142 HydrophobicContact CG1-CG 4.29Å; L142-L181 HydrophobicContact CD1-CD1 3.88Å; L142-L181 HydrophobicContact CG-CD1 4.04Å; L142-K182 PolarHBondContact N-O 3.29Å; L142-L183 HydrophobicContact CB-CD2 4.19Å; L142-L183 CarbonylContact O-C 3.58Å; L142-L183 WeakPolarHBondContact O-CA 3.3Å; L142-I184 PolarHBondContact O-N 2.82Å; L142-H248 HydrophobicContact CD1-CB 4.34Å
143A98.8Very high97.8Very high0 Ų039.9 Ų39.90%021%0.208CC..EExtended strand (participates in β ladder)trans-79.6151.7174.400000111.3N84 D85 Q87 I184 I186 I190 H248N84-A143 WeakPolarHBondContact O-CB 3.43Å; D85-A143 PolarHBondContact O-N 2.83Å; Q87-A143 HydrophobicContact CG-CB 4.1Å; A143-I184 CarbonylContact C-O 3.57Å; A143-I184 VanDerWaalsContact CA-O 3.3Å; A143-I184 WeakPolarHBondContact CA-O 3.13Å; A143-I186 HydrophobicContact CB-CD1 3.86Å; A143-I186 HydrophobicContact CB-CG1 4.1Å; A143-I186 HydrophobicContact CB-CG2 3.86Å; A143-I190 HydrophobicContact CB-CD1 3.66Å; A143-H248 PolarHBondContact O-NE2 3.03Å
144T98.9Very high98.2Very high0 Ų031.8 Ų31.80%017%0.165CC..EExtended strand (participates in β ladder)trans-134.7141.8170.61760000110.8N146 L147 S150 L183 I184 S185 I186 D246T144-N146 PolarHBondContact OG1-N 2.95Å; T144-N146 PolarHBondContact OG1-O 3.47Å; T144-L147 HydrophobicContact CG2-CB 4.21Å; T144-L147 HydrophobicContact CG2-CD1 3.8Å; T144-S150 WeakPolarHBondContact OG1-CB 3.07Å; T144-S150 PolarHBondContact OG1-OG 2.81Å; T144-L183 HydrophobicContact CG2-CB 4.01Å; T144-I184 PolarHBondContact N-O 2.96Å; T144-S185 WeakPolarHBondContact O-CA 3.3Å; T144-I186 PolarHBondContact O-N 3.1Å; T144-D246 WeakPolarHBondContact CA-OD2 3.26Å; T144-D246 WeakPolarHBondContact CB-OD2 3.38Å; T144-D246 PolarHBondContact OG1-OD2 2.93Å
145S98.5Very high98.4Very high44 Ų4430.6 Ų30.631%0.30815%0.149SC..SBendtrans-78.1-27.717371.90000111.9K188 D246S145-K188 WeakPolarHBondContact CB-O 3.46Å; S145-D246 WeakPolarHBondContact CB-OD1 3.45Å; S145-D246 PolarHBondContact N-OD1 2.92Å; S145-D246 VanDerWaalsContact N-OD1 3.08Å; S145-D246 PolarHBondContact N-OD2 3.02Å; S145-D246 VanDerWaalsContact N-OD2 3.12Å; S145-D246 PolarHBondContact OG-OD1 2.82Å
146N98.3Very high98.3Very high78 Ų7836.4 Ų36.442%0.41718%0.176SC..  trans-142.895.7-178-171.5-50.9000111.4T144 K148 R149 S150T144-N146 PolarHBondContact OG1-N 2.95Å; T144-N146 PolarHBondContact OG1-O 3.47Å; N146-K148 VanDerWaalsContact C-N 3.26Å; N146-K148 PolarHBondContact O-N 2.82Å; N146-K148 PolarHBondContact OD1-N 3.47Å; N146-R149 HydrophobicContact CB-CB 4.13Å; N146-R149 PolarHBondContact O-N 3.28Å; N146-R149 VanDerWaalsContact O-N 3.14Å; N146-R149 PolarHBondContact OD1-N 2.94Å; N146-S150 PolarHBondContact O-N 3.41Å; N146-S150 PolarHBondContact O-OG 2.78Å
147L98.5Very high98.2Very high19 Ų1937.5 Ų37.510%0.09918%0.179CC..Hα-helixtrans-58.3-36.4-175.3-17264.9000113.2T144 T151 A170 L183T144-L147 HydrophobicContact CG2-CB 4.21Å; T144-L147 HydrophobicContact CG2-CD1 3.8Å; L147-T151 WeakPolarHBondContact O-CB 3.49Å; L147-T151 PolarHBondContact O-N 2.99Å; L147-T151 PolarHBondContact O-OG1 3.27Å; L147-A170 HydrophobicContact CD1-CB 3.84Å; L147-A170 HydrophobicContact CG-CB 4.45Å; L147-L183 HydrophobicContact CD1-CB 3.94Å
148K98Very high98.1Very high178 Ų17837.5 Ų37.577%0.77418%0.179SC*.Hα-helixtrans-65.6-45.6179.2-177.5177.9-177.8-67.60111.5N146 D152N146-K148 VanDerWaalsContact C-N 3.26Å; N146-K148 PolarHBondContact O-N 2.82Å; N146-K148 PolarHBondContact OD1-N 3.47Å; K148-D152 PolarHBondContact O-N 2.86Å; K148-D152 VanDerWaalsContact O-N 3.09Å
149R97.5Very high98Very high131 Ų13137.2 Ų37.249%0.49419%0.189SC..Hα-helixtrans-65.4-43.7178.8-174.2179.8171.3-136-7.2110.8N146 D152 Y153 P245N146-R149 HydrophobicContact CB-CB 4.13Å; N146-R149 PolarHBondContact O-N 3.28Å; N146-R149 VanDerWaalsContact O-N 3.14Å; N146-R149 PolarHBondContact OD1-N 2.94Å; R149-D152 PolarHBondContact O-N 2.7Å; R149-Y153 PolarHBondContact O-N 3.35Å; R149-Y153 VanDerWaalsContact O-N 3.08Å; R149-P245 HydrophobicContact CG-CB 3.87Å; R149-P245 HydrophobicContact CG-CG 4.02Å; R149-P245 PolarHBondContact NH1-O 3.07Å
150S98.6Very high98Very high0 Ų036.8 Ų36.80%019%0.187CC..Hα-helixtrans-71.2-36.9179.8-56.20000112T144 N146 D152 Y153 W154 D246T144-S150 WeakPolarHBondContact OG1-CB 3.07Å; T144-S150 PolarHBondContact OG1-OG 2.81Å; N146-S150 PolarHBondContact O-N 3.41Å; N146-S150 PolarHBondContact O-OG 2.78Å; S150-D152 PolarHBondContact O-N 2.97Å; S150-Y153 PolarHBondContact O-N 3.23Å; S150-W154 PolarHBondContact O-N 2.89Å; S150-D246 PolarHBondContact OG-OD2 2.81Å
151T98.7Very high97.9Very high27 Ų2741 Ų4117%0.16621%0.213CC..Hα-helixtrans-60.2-44172.4-61.50000112L147 Y153 S155 L162 F172L147-T151 WeakPolarHBondContact O-CB 3.49Å; L147-T151 PolarHBondContact O-N 2.99Å; L147-T151 PolarHBondContact O-OG1 3.27Å; T151-Y153 VanDerWaalsContact C-N 3.34Å; T151-Y153 PolarHBondContact O-N 3.19Å; T151-S155 VanDerWaalsContact O-CB 3.27Å; T151-S155 WeakPolarHBondContact O-CB 3.18Å; T151-S155 PolarHBondContact O-N 2.8Å; T151-L162 HydrophobicContact CG2-CD1 4.49Å; T151-F172 HydrophobicContact CG2-CE1 4Å; T151-F172 HydrophobicContact CG2-CZ 3.95Å
152D98.2Very high97.9Very high60 Ų6044.1 Ų44.132%0.32123%0.229SC..Iπ-helixtrans-60.5-44.1175.2179.167.6000112K148 R149 S150 H156 K157K148-D152 PolarHBondContact O-N 2.86Å; K148-D152 VanDerWaalsContact O-N 3.09Å; R149-D152 PolarHBondContact O-N 2.7Å; S150-D152 PolarHBondContact O-N 2.97Å; D152-H156 WeakPolarHBondContact O-CA 3.47Å; D152-H156 VanDerWaalsContact O-CB 3.32Å; D152-H156 WeakPolarHBondContact O-CB 3.4Å; D152-H156 PolarHBondContact O-N 3.12Å; D152-H156 IonicContact OD1-CE1 3.02Å; D152-H156 IonicContact OD1-CG 3.59Å; D152-H156 IonicContact OD1-ND1 2.85Å; D152-H156 PolarHBondContact OD1-ND1 3.08Å; D152-K157 PolarHBondContact O-N 2.55Å; D152-K157 WeakPolarHBondContact OD2-CE 3.39Å; D152-K157 IonicContact OD2-NZ 2.77Å; D152-K157 PolarHBondContact OD2-NZ 3.47Å
153Y98.6Very high97.9Very high0 Ų047.9 Ų47.90%025%0.252CS..Iπ-helixtrans-62.2-56.8178.4-177.2-86.8000112R149 S150 T151 S155 K157 L158 M215 E220 A243 D244 P245 I250R149-Y153 PolarHBondContact O-N 3.35Å; R149-Y153 VanDerWaalsContact O-N 3.08Å; S150-Y153 PolarHBondContact O-N 3.23Å; T151-Y153 VanDerWaalsContact C-N 3.34Å; T151-Y153 PolarHBondContact O-N 3.19Å; Y153-S155 PolarHBondContact O-N 3.4Å; Y153-K157 HydrophobicContact CD2-CD 4Å; Y153-K157 CarbonylContact O-C 3.55Å; Y153-K157 WeakPolarHBondContact O-CA 3.41Å; Y153-K157 VanDerWaalsContact O-CB 3.24Å; Y153-K157 WeakPolarHBondContact O-CB 3Å; Y153-K157 PolarHBondContact O-N 3.22Å; Y153-K157 VanDerWaalsContact O-N 3.08Å; Y153-L158 HydrophobicContact CD1-CD1 3.97Å; Y153-L158 HydrophobicContact CD1-CG 4.16Å; Y153-L158 HydrophobicContact CE1-CD1 3.37Å; Y153-L158 HydrophobicContact CE1-CD2 4.44Å; Y153-L158 HydrophobicContact CE1-CG 3.78Å; Y153-L158 PolarHBondContact O-N 2.75Å; Y153-M215 HydrophobicContact CE2-SD 4.43Å; Y153-E220 HydrophobicContact CD2-CG 4.31Å; Y153-E220 HydrophobicContact CE2-CB 4.2Å; Y153-E220 HydrophobicContact CE2-CG 3.97Å; Y153-E220 WeakPolarHBondContact CE2-OE2 3.42Å; Y153-A243 PolarHBondContact OH-O 2.89Å; Y153-A243 VanDerWaalsContact OH-O 3.09Å; Y153-D244 HydrophobicContact CD1-CB 4.03Å; Y153-D244 HydrophobicContact CE1-CB 3.73Å; Y153-P245 HydrophobicContact CD2-CG 3.97Å; Y153-P245 VanDerWaalsContact CG-CD 3.46Å; Y153-P245 HydrophobicContact CG-CG 3.82Å; Y153-I250 HydrophobicContact CE1-CD1 3.74Å
154W98.6Very high97.8Very high0 Ų050.8 Ų50.80%027%0.272CS..Iπ-helixtrans-68.3-37-174.5-75.399000112.7S150 L158 G159 M160 F172 L181 L183 I199 F201 D244 I250S150-W154 PolarHBondContact O-N 2.89Å; W154-L158 HydrophobicContact CD2-CD1 4.15Å; W154-L158 HydrophobicContact CE3-CD1 3.58Å; W154-L158 HydrophobicContact CH2-CD1 4.43Å; W154-L158 HydrophobicContact CZ3-CD1 3.74Å; W154-L158 CarbonylContact O-C 3.45Å; W154-L158 WeakPolarHBondContact O-CB 3.42Å; W154-G159 PolarHBondContact O-N 2.52Å; W154-M160 HydrophobicContact CE3-SD 3.53Å; W154-M160 VanDerWaalsContact CE3-SD 3.53Å; W154-M160 HydrophobicContact CZ3-SD 4.02Å; W154-M160 WeakPolarHBondContact O-CB 3.05Å; W154-M160 PolarHBondContact O-N 2.85Å; W154-M160 VanDerWaalsContact O-N 3.12Å; W154-F172 HydrophobicContact CB-CD1 4.42Å; W154-F172 HydrophobicContact CB-CE1 4.37Å; W154-F172 HydrophobicContact CB-CZ 4.46Å; W154-L181 HydrophobicContact CD2-CD2 3.46Å; W154-L181 VanDerWaalsContact CD2-CD2 3.46Å; W154-L181 HydrophobicContact CE3-CD2 3.46Å; W154-L181 VanDerWaalsContact CE3-CD2 3.46Å; W154-L181 HydrophobicContact CG-CD2 4.17Å; W154-L181 HydrophobicContact CH2-CD2 3.61Å; W154-L181 HydrophobicContact CZ2-CD2 3.65Å; W154-L181 HydrophobicContact CZ3-CD2 3.54Å; W154-L183 HydrophobicContact CG-CD1 4.25Å; W154-I199 HydrophobicContact CH2-CG2 3.85Å; W154-F201 HydrophobicContact CH2-CE2 4.17Å; W154-F201 AromaticContact CZ3-CE2 3.78Å; W154-F201 HydrophobicContact CZ3-CE2 3.78Å; W154-F201 HydrophobicContact CZ3-CZ 4.02Å; W154-D244 HydrophobicContact CZ2-CB 4.13Å; W154-D244 PolarHBondContact NE1-OD2 2.85Å; W154-I250 HydrophobicContact CH2-CD1 3.24Å; W154-I250 HydrophobicContact CH2-CG1 3.56Å; W154-I250 HydrophobicContact CH2-CG2 4.21Å; W154-I250 HydrophobicContact CZ2-CD1 3.38Å; W154-I250 HydrophobicContact CZ2-CG1 3.87Å; W154-I250 HydrophobicContact CZ3-CD1 3.87Å; W154-I250 HydrophobicContact CZ3-CG1 4.46Å; W154-I250 HydrophobicContact CZ3-CG2 4.48Å
155S97.3Very high97.8Very high24 Ų2454.7 Ų54.717%0.16830%0.299CS..Iπ-helixtrans-86.1-57.1179.3-166.80000113.1T151 Y153 G159 M160T151-S155 VanDerWaalsContact O-CB 3.27Å; T151-S155 WeakPolarHBondContact O-CB 3.18Å; T151-S155 PolarHBondContact O-N 2.8Å; Y153-S155 PolarHBondContact O-N 3.4Å; S155-G159 WeakPolarHBondContact O-CA 3.33Å; S155-G159 PolarHBondContact O-N 3.13Å; S155-M160 WeakPolarHBondContact CA-O 3.48Å; S155-M160 PolarHBondContact OG-O 2.81Å
156H94.9Very high97.8Very high132 Ų13255.5 Ų55.561%0.61131%0.305SS*.Iπ-helixtrans-82.9-28.7-172.7-56.8119.7000113.8D152D152-H156 WeakPolarHBondContact O-CA 3.47Å; D152-H156 VanDerWaalsContact O-CB 3.32Å; D152-H156 WeakPolarHBondContact O-CB 3.4Å; D152-H156 PolarHBondContact O-N 3.12Å; D152-H156 IonicContact OD1-CE1 3.02Å; D152-H156 IonicContact OD1-CG 3.59Å; D152-H156 IonicContact OD1-ND1 2.85Å; D152-H156 PolarHBondContact OD1-ND1 3.08Å
157K95.8Very high97.7Very high38 Ų3856.5 Ų56.517%0.16532%0.318CS..Iπ-helixtrans-95.2-41.6-178.8-48.8-178.1-179.5153.90111.7D152 Y153 M215 K218 E220D152-K157 PolarHBondContact O-N 2.55Å; D152-K157 WeakPolarHBondContact OD2-CE 3.39Å; D152-K157 IonicContact OD2-NZ 2.77Å; D152-K157 PolarHBondContact OD2-NZ 3.47Å; Y153-K157 HydrophobicContact CD2-CD 4Å; Y153-K157 CarbonylContact O-C 3.55Å; Y153-K157 WeakPolarHBondContact O-CA 3.41Å; Y153-K157 VanDerWaalsContact O-CB 3.24Å; Y153-K157 WeakPolarHBondContact O-CB 3Å; Y153-K157 PolarHBondContact O-N 3.22Å; Y153-K157 VanDerWaalsContact O-N 3.08Å; K157-M215 HydrophobicContact CB-CE 4.07Å; K157-K218 HydrophobicContact CB-CD 4.32Å; K157-K218 HydrophobicContact CD-CD 3.87Å; K157-K218 HydrophobicContact CG-CD 3.83Å; K157-E220 HydrophobicContact CD-CG 4.07Å; K157-E220 VanDerWaalsContact CD-OE1 3.29Å; K157-E220 WeakPolarHBondContact CD-OE1 3.28Å; K157-E220 WeakPolarHBondContact CE-OE1 3.2Å; K157-E220 IonicContact NZ-OE1 3.97Å; K157-E220 PolarHBondContact NZ-OE1 3.05Å
158L97.4Very high97.6Very high0 Ų059 Ų590%033%0.332CS..THydrogen-bonded Turntrans-93.9-3.5175.8-60.3-172.5000114.3M1 Y153 W154 M160 Y174 L211 M215 L242 I250 F252M1-L158 WeakPolarHBondContact CE-O 3.32Å; Y153-L158 HydrophobicContact CD1-CD1 3.97Å; Y153-L158 HydrophobicContact CD1-CG 4.16Å; Y153-L158 HydrophobicContact CE1-CD1 3.37Å; Y153-L158 HydrophobicContact CE1-CD2 4.44Å; Y153-L158 HydrophobicContact CE1-CG 3.78Å; Y153-L158 PolarHBondContact O-N 2.75Å; W154-L158 HydrophobicContact CD2-CD1 4.15Å; W154-L158 HydrophobicContact CE3-CD1 3.58Å; W154-L158 HydrophobicContact CH2-CD1 4.43Å; W154-L158 HydrophobicContact CZ3-CD1 3.74Å; W154-L158 CarbonylContact O-C 3.45Å; W154-L158 WeakPolarHBondContact O-CB 3.42Å; L158-M160 VanDerWaalsContact C-N 3.27Å; L158-M160 PolarHBondContact O-N 3.25Å; L158-Y174 WeakPolarHBondContact O-CE1 3.18Å; L158-Y174 PolarHBondContact O-OH 3.17Å; L158-L211 HydrophobicContact CD2-CD1 4.02Å; L158-M215 HydrophobicContact CD2-CE 3.59Å; L158-M215 HydrophobicContact CD2-SD 4.49Å; L158-L242 HydrophobicContact CD2-CD1 3.84Å; L158-I250 HydrophobicContact CD1-CD1 3.68Å; L158-F252 HydrophobicContact CD1-CE2 4.2Å; L158-F252 HydrophobicContact CD1-CZ 4.15Å; L158-F252 HydrophobicContact CD2-CE2 4.01Å; L158-F252 HydrophobicContact CD2-CZ 4Å
159G95.9Very high97.7Very high37 Ų3753.6 Ų53.638%0.38131%0.309SS..  trans68.823.2169.700000114.3W154 S155W154-G159 PolarHBondContact O-N 2.52Å; S155-G159 WeakPolarHBondContact O-CA 3.33Å; S155-G159 PolarHBondContact O-N 3.13Å
160M98.1Very high97.7Very high4 Ų447.4 Ų47.42%0.0229%0.286CS..  trans-77.3145.1170.6-60.7-173.577.100110.9W154 S155 L158 F172 Y174 L181 F201W154-M160 HydrophobicContact CE3-SD 3.53Å; W154-M160 VanDerWaalsContact CE3-SD 3.53Å; W154-M160 HydrophobicContact CZ3-SD 4.02Å; W154-M160 WeakPolarHBondContact O-CB 3.05Å; W154-M160 PolarHBondContact O-N 2.85Å; W154-M160 VanDerWaalsContact O-N 3.12Å; S155-M160 WeakPolarHBondContact CA-O 3.48Å; S155-M160 PolarHBondContact OG-O 2.81Å; L158-M160 VanDerWaalsContact C-N 3.27Å; L158-M160 PolarHBondContact O-N 3.25Å; M160-F172 HydrophobicContact CB-CB 3.9Å; M160-F172 HydrophobicContact CB-CD1 4.46Å; M160-F172 HydrophobicContact CE-CB 3.74Å; M160-F172 HydrophobicContact SD-CB 3.99Å; M160-Y174 HydrophobicContact CB-CE1 4.46Å; M160-Y174 HydrophobicContact CE-CD2 4.05Å; M160-Y174 HydrophobicContact CE-CE2 4.11Å; M160-Y174 HydrophobicContact CG-CD1 4.06Å; M160-Y174 HydrophobicContact CG-CD2 4.13Å; M160-Y174 HydrophobicContact CG-CE1 3.61Å; M160-Y174 HydrophobicContact CG-CE2 3.66Å; M160-Y174 HydrophobicContact CG-CG 4.32Å; M160-Y174 HydrophobicContact SD-CE2 4.02Å; M160-L181 HydrophobicContact CE-CB 4.15Å; M160-L181 HydrophobicContact SD-CD2 4.38Å; M160-F201 HydrophobicContact CE-CE1 4.45Å
161T97.8Very high97.7Very high87 Ų8747.8 Ų47.853%0.53429%0.289SS..EExtended strand (participates in β ladder)trans-75.6125.5172.4-59.60000109.3V163 F172 C173T161-V163 PolarHBondContact O-N 2.89Å; T161-F172 CarbonylContact O-C 3.6Å; T161-F172 VanDerWaalsContact O-CA 3.23Å; T161-F172 WeakPolarHBondContact O-CA 3.3Å; T161-C173 WeakPolarHBondContact CB-O 3.37Å; T161-C173 PolarHBondContact N-O 2.91Å; T161-C173 PolarHBondContact O-N 2.93Å
162L98.3Very high97.7Very high66 Ų6646.5 Ų46.535%0.34628%0.281SS..EExtended strand (participates in β ladder)trans-72.8114.3168.7-179.568000109.1T151 A170 F172T151-L162 HydrophobicContact CG2-CD1 4.49Å; L162-A170 HydrophobicContact CD1-CB 3.92Å; L162-F172 HydrophobicContact CB-CD1 4.33Å; L162-F172 HydrophobicContact CB-CE1 4.31Å; L162-F172 HydrophobicContact CD1-CD1 3.94Å; L162-F172 HydrophobicContact CD1-CE1 3.47Å; L162-F172 VanDerWaalsContact CD1-CE1 3.47Å; L162-F172 HydrophobicContact CD1-CZ 3.83Å; L162-F172 HydrophobicContact CG-CE1 4.47Å
163V98.1Very high97.7Very high81 Ų8144 Ų4449%0.49127%0.268SS..EExtended strand (participates in β ladder)trans-86.5-44.5-177.5179.30000111.1T161 V171 C173T161-V163 PolarHBondContact O-N 2.89Å; V163-V171 HydrophobicContact CB-CB 4.42Å; V163-V171 HydrophobicContact CB-CG1 4.28Å; V163-V171 WeakPolarHBondContact CB-O 3.09Å; V163-V171 PolarHBondContact N-O 2.96Å; V163-C173 HydrophobicContact CG2-CB 4.15Å; V163-C173 WeakPolarHBondContact CG2-SG 3.35Å
164S98.4Very high97.7Very high60 Ų6045.5 Ų45.542%0.4227%0.274SS..EExtended strand (participates in β ladder)trans-155.6154178.3610000110.2A170 V171S164-A170 CarbonylContact O-C 3.55Å; S164-A170 WeakPolarHBondContact O-CA 3.14Å; S164-V171 PolarHBondContact N-O 3.12Å; S164-V171 PolarHBondContact O-N 3.02Å; S164-V171 WeakPolarHBondContact OG-CB 3.3Å; S164-V171 WeakPolarHBondContact OG-CG2 3.39Å
165S98.2Very high97.4Very high82 Ų8247.3 Ų47.357%0.57329%0.287SS*.EExtended strand (participates in β ladder)trans-150.4152.5174.757.20000111.7E169S165-E169 CarbonylContact C-O 3.55Å; S165-E169 VanDerWaalsContact CA-O 3.28Å; S165-E169 WeakPolarHBondContact CA-O 3.18Å
166S98.1Very high97.1Very high62 Ų6251.6 Ų51.643%0.43431%0.314SS..  trans-133.3-167.4168.875.10000110D168 E169S166-D168 PolarHBondContact O-N 2.91Å; S166-D168 PolarHBondContact OG-N 2.81Å; S166-D168 VanDerWaalsContact OG-N 3.12Å; S166-E169 PolarHBondContact N-O 2.83Å; S166-E169 WeakPolarHBondContact OG-CG 3.31Å; S166-E169 PolarHBondContact OG-N 2.91Å; S166-E169 VanDerWaalsContact OG-N 3.15Å
167S95.9Very high96.9Very high98 Ų9851.6 Ų51.669%0.68532%0.318SS*.SBendtrans-61.2-30.4169.342.30000113.2
168D98Very high96.9Very high71 Ų7151.6 Ų51.638%0.3832%0.319SS..SBendtrans-120.1-10-165.1-57-65.9000113.3S166 I184 S185S166-D168 PolarHBondContact O-N 2.91Å; S166-D168 PolarHBondContact OG-N 2.81Å; S166-D168 VanDerWaalsContact OG-N 3.12Å; D168-I184 CarbonylContact O-C 3.57Å; D168-S185 PolarHBondContact O-N 2.79Å
169E98.7Very high97Very high65 Ų6551.9 Ų51.930%0.30432%0.321SS..EExtended strand (participates in β ladder)trans-149.2156.7177.957.1-179.4-113.500114.1S165 S166 K182 L183S165-E169 CarbonylContact C-O 3.55Å; S165-E169 VanDerWaalsContact CA-O 3.28Å; S165-E169 WeakPolarHBondContact CA-O 3.18Å; S166-E169 PolarHBondContact N-O 2.83Å; S166-E169 WeakPolarHBondContact OG-CG 3.31Å; S166-E169 PolarHBondContact OG-N 2.91Å; S166-E169 VanDerWaalsContact OG-N 3.15Å; E169-K182 WeakPolarHBondContact OE1-CE 3.45Å; E169-K182 IonicContact OE1-NZ 3.35Å; E169-K182 PolarHBondContact OE1-NZ 3.14Å; E169-K182 WeakPolarHBondContact OE2-CE 3.09Å; E169-K182 IonicContact OE2-NZ 3.81Å; E169-K182 PolarHBondContact OE2-NZ 3.28Å; E169-L183 CarbonylContact C-O 3.54Å; E169-L183 WeakPolarHBondContact CA-O 3.48Å; E169-L183 WeakPolarHBondContact CB-O 3.16Å
170A98.9Very high97.1Very high1 Ų151.3 Ų51.31%0.00831%0.31CS..EExtended strand (participates in β ladder)trans-141.4140.3171.700000110.2L147 L162 S164 F172 K182 L183L147-A170 HydrophobicContact CD1-CB 3.84Å; L147-A170 HydrophobicContact CG-CB 4.45Å; L162-A170 HydrophobicContact CD1-CB 3.92Å; S164-A170 CarbonylContact O-C 3.55Å; S164-A170 WeakPolarHBondContact O-CA 3.14Å; A170-F172 HydrophobicContact CB-CE2 3.55Å; A170-F172 HydrophobicContact CB-CZ 3.48Å; A170-F172 VanDerWaalsContact CB-CZ 3.48Å; A170-K182 CarbonylContact O-C 3.58Å; A170-K182 WeakPolarHBondContact O-CA 3.33Å; A170-L183 PolarHBondContact N-O 2.67Å; A170-L183 PolarHBondContact O-N 2.98Å
171V98.9Very high97.2Very high9 Ų951.2 Ų51.26%0.05531%0.31CS..EExtended strand (participates in β ladder)trans-119.1133.8-178.6-177.80000109.4M139 V163 S164 T180 L181 K182M139-V171 HydrophobicContact CE-CG1 4.01Å; M139-V171 HydrophobicContact CE-CG2 4.18Å; V163-V171 HydrophobicContact CB-CB 4.42Å; V163-V171 HydrophobicContact CB-CG1 4.28Å; V163-V171 WeakPolarHBondContact CB-O 3.09Å; V163-V171 PolarHBondContact N-O 2.96Å; S164-V171 PolarHBondContact N-O 3.12Å; S164-V171 PolarHBondContact O-N 3.02Å; S164-V171 WeakPolarHBondContact OG-CB 3.3Å; S164-V171 WeakPolarHBondContact OG-CG2 3.39Å; V171-T180 HydrophobicContact CG1-CG2 4.08Å; V171-L181 CarbonylContact C-O 3.58Å; V171-L181 WeakPolarHBondContact CA-O 3.49Å; V171-K182 HydrophobicContact CG2-CB 4.16Å; V171-K182 HydrophobicContact CG2-CD 4.22Å; V171-K182 HydrophobicContact CG2-CG 4.07Å
172F98.7Very high97.2Very high0 Ų047.8 Ų47.80%029%0.287CS..EExtended strand (participates in β ladder)trans-128.6151.5-174.6-50.8-91.8000111.4T151 W154 M160 T161 L162 A170 T180 L181 L183T151-F172 HydrophobicContact CG2-CE1 4Å; T151-F172 HydrophobicContact CG2-CZ 3.95Å; W154-F172 HydrophobicContact CB-CD1 4.42Å; W154-F172 HydrophobicContact CB-CE1 4.37Å; W154-F172 HydrophobicContact CB-CZ 4.46Å; M160-F172 HydrophobicContact CB-CB 3.9Å; M160-F172 HydrophobicContact CB-CD1 4.46Å; M160-F172 HydrophobicContact CE-CB 3.74Å; M160-F172 HydrophobicContact SD-CB 3.99Å; T161-F172 CarbonylContact O-C 3.6Å; T161-F172 VanDerWaalsContact O-CA 3.23Å; T161-F172 WeakPolarHBondContact O-CA 3.3Å; L162-F172 HydrophobicContact CB-CD1 4.33Å; L162-F172 HydrophobicContact CB-CE1 4.31Å; L162-F172 HydrophobicContact CD1-CD1 3.94Å; L162-F172 HydrophobicContact CD1-CE1 3.47Å; L162-F172 VanDerWaalsContact CD1-CE1 3.47Å; L162-F172 HydrophobicContact CD1-CZ 3.83Å; L162-F172 HydrophobicContact CG-CE1 4.47Å; A170-F172 HydrophobicContact CB-CE2 3.55Å; A170-F172 HydrophobicContact CB-CZ 3.48Å; A170-F172 VanDerWaalsContact CB-CZ 3.48Å; F172-T180 CarbonylContact O-C 3.59Å; F172-T180 VanDerWaalsContact O-CA 3.31Å; F172-T180 WeakPolarHBondContact O-CA 3.22Å; F172-T180 WeakPolarHBondContact O-CB 3.35Å; F172-L181 PolarHBondContact N-O 3.37Å; F172-L181 PolarHBondContact O-N 2.68Å; F172-L183 HydrophobicContact CD2-CD1 4.47Å; F172-L183 HydrophobicContact CD2-CG 4.39Å; F172-L183 HydrophobicContact CE2-CB 4.38Å; F172-L183 HydrophobicContact CE2-CD1 3.65Å; F172-L183 HydrophobicContact CE2-CG 3.84Å; F172-L183 HydrophobicContact CZ-CD1 4.27Å
173C98Very high97.2Very high8 Ų844.7 Ų44.75%0.05427%0.271CS..EExtended strand (participates in β ladder)trans-147.3158.9166.870.30000111.7T161 V163 T180T161-C173 WeakPolarHBondContact CB-O 3.37Å; T161-C173 PolarHBondContact N-O 2.91Å; T161-C173 PolarHBondContact O-N 2.93Å; V163-C173 HydrophobicContact CG2-CB 4.15Å; V163-C173 WeakPolarHBondContact CG2-SG 3.35Å; C173-T180 HydrophobicContact CB-CG2 4.06Å
174Y97.2Very high97.3Very high30 Ų3042.4 Ų42.412%0.11826%0.256CS..SBendtrans-86.8-27.9165.5-76.5-66.8000112.4M1 T4 L158 M160 F201M1-Y174 HydrophobicContact CB-CE1 4.16Å; M1-Y174 HydrophobicContact SD-CE1 4.39Å; T4-Y174 HydrophobicContact CG2-CD1 4.1Å; T4-Y174 HydrophobicContact CG2-CD2 3.58Å; T4-Y174 HydrophobicContact CG2-CE1 3.86Å; T4-Y174 HydrophobicContact CG2-CE2 3.32Å; T4-Y174 HydrophobicContact CG2-CG 3.96Å; T4-Y174 VanDerWaalsContact CG2-CZ 3.46Å; T4-Y174 VanDerWaalsContact O-CB 3.31Å; T4-Y174 WeakPolarHBondContact O-CB 3.42Å; L158-Y174 WeakPolarHBondContact O-CE1 3.18Å; L158-Y174 PolarHBondContact O-OH 3.17Å; M160-Y174 HydrophobicContact CB-CE1 4.46Å; M160-Y174 HydrophobicContact CE-CD2 4.05Å; M160-Y174 HydrophobicContact CE-CE2 4.11Å; M160-Y174 HydrophobicContact CG-CD1 4.06Å; M160-Y174 HydrophobicContact CG-CD2 4.13Å; M160-Y174 HydrophobicContact CG-CE1 3.61Å; M160-Y174 HydrophobicContact CG-CE2 3.66Å; M160-Y174 HydrophobicContact CG-CG 4.32Å; M160-Y174 HydrophobicContact SD-CE2 4.02Å; Y174-F201 AromaticContact CD2-CD1 3.75Å; Y174-F201 HydrophobicContact CD2-CD1 3.75Å; Y174-F201 AromaticContact CD2-CE1 3.88Å; Y174-F201 HydrophobicContact CD2-CE1 3.88Å; Y174-F201 AromaticContact CE2-CD1 3.42Å; Y174-F201 HydrophobicContact CE2-CD1 3.42Å; Y174-F201 VanDerWaalsContact CE2-CD1 3.42Å; Y174-F201 AromaticContact CE2-CE1 3.59Å; Y174-F201 HydrophobicContact CE2-CE1 3.59Å; Y174-F201 AromaticContact CE2-CG 3.98Å; Y174-F201 HydrophobicContact CE2-CG 3.98Å; Y174-F201 HydrophobicContact CE2-CZ 4.25Å
175S93.6Very high97.3Very high39 Ų3940.6 Ų40.627%0.27324%0.243SC..SBendtrans-153.7157.5170.464.80000111.1N177 Q178S175-N177 VanDerWaalsContact C-N 3.27Å; S175-N177 PolarHBondContact O-N 3.44Å; S175-N177 VanDerWaalsContact O-N 3.16Å; S175-Q178 PolarHBondContact O-N 2.95Å; S175-Q178 VanDerWaalsContact OG-CD 3.26Å; S175-Q178 VanDerWaalsContact OG-CG 3.24Å; S175-Q178 WeakPolarHBondContact OG-CG 3.49Å; S175-Q178 PolarHBondContact OG-NE2 3.02Å
176P90.9Very high97.3Very high114 Ų11438.6 Ų38.674%0.7423%0.226SC*.THydrogen-bonded Turntrans-58.6-30.9-171-2836.1000115.6
177N91Very high97.1Very high131 Ų13142.9 Ų42.970%0.70124%0.239SC*.THydrogen-bonded Turntrans-91.6-12.4-174.2-65.4-12.6000113.5R138 S175R138-N177 PolarHBondContact NH1-O 2.89Å; R138-N177 VanDerWaalsContact NH1-O 3.09Å; R138-N177 PolarHBondContact NH2-O 3.38Å; R138-N177 VanDerWaalsContact NH2-O 3.14Å; S175-N177 VanDerWaalsContact C-N 3.27Å; S175-N177 PolarHBondContact O-N 3.44Å; S175-N177 VanDerWaalsContact O-N 3.16Å
178Q95.7Very high97.2Very high38 Ų3843.5 Ų43.518%0.17823%0.229CC..SBendtrans-77.2161178.6-72.8178.334.700112.2T4 R5 S175 T180T4-Q178 PolarHBondContact O-NE2 3Å; T4-Q178 VanDerWaalsContact O-NE2 3.15Å; R5-Q178 VanDerWaalsContact CA-OE1 3.3Å; S175-Q178 PolarHBondContact O-N 2.95Å; S175-Q178 VanDerWaalsContact OG-CD 3.26Å; S175-Q178 VanDerWaalsContact OG-CG 3.24Å; S175-Q178 WeakPolarHBondContact OG-CG 3.49Å; S175-Q178 PolarHBondContact OG-NE2 3.02Å; Q178-T180 PolarHBondContact O-N 2.84Å
179C98.4Very high97.3Very high6 Ų645.3 Ų45.34%0.04125%0.245CC..PPolyproline II helixtrans-54.3132.3166.8-178.90000110.6F67F67-C179 HydrophobicContact CB-CB 3.48Å; F67-C179 VanDerWaalsContact CB-CB 3.48Å; F67-C179 HydrophobicContact CD1-CB 4.27Å; F67-C179 HydrophobicContact CD2-CB 3.64Å; F67-C179 HydrophobicContact CE2-CB 4.43Å; F67-C179 HydrophobicContact CG-CB 3.52Å
180T98.6Very high97.3Very high26 Ų2643.5 Ų43.516%0.1624%0.237CC..EExtended strand (participates in β ladder)trans-87.7151.3179.4540000111.3R138 M139 V140 V171 F172 C173 Q178R138-T180 PolarHBondContact O-N 2.9Å; R138-T180 PolarHBondContact O-OG1 2.99Å; M139-T180 CarbonylContact C-O 3.55Å; M139-T180 VanDerWaalsContact CA-O 3.26Å; M139-T180 WeakPolarHBondContact CA-O 3.49Å; M139-T180 WeakPolarHBondContact CB-OG1 3.5Å; M139-T180 WeakPolarHBondContact CE-OG1 3.37Å; M139-T180 WeakPolarHBondContact CG-OG1 3.45Å; V140-T180 PolarHBondContact N-O 3.48Å; V171-T180 HydrophobicContact CG1-CG2 4.08Å; F172-T180 CarbonylContact O-C 3.59Å; F172-T180 VanDerWaalsContact O-CA 3.31Å; F172-T180 WeakPolarHBondContact O-CA 3.22Å; F172-T180 WeakPolarHBondContact O-CB 3.35Å; C173-T180 HydrophobicContact CB-CG2 4.06Å; Q178-T180 PolarHBondContact O-N 2.84Å
181L98.9Very high97.2Very high2 Ų247.3 Ų47.31%0.0126%0.257CS..EExtended strand (participates in β ladder)trans-99.1126.1165.9174.565000108.5V140 L142 W154 M160 V171 F172 L183 I199V140-L181 CarbonylContact O-C 3.48Å; V140-L181 WeakPolarHBondContact O-CA 3.34Å; L142-L181 HydrophobicContact CD1-CD1 3.88Å; L142-L181 HydrophobicContact CG-CD1 4.04Å; W154-L181 HydrophobicContact CD2-CD2 3.46Å; W154-L181 VanDerWaalsContact CD2-CD2 3.46Å; W154-L181 HydrophobicContact CE3-CD2 3.46Å; W154-L181 VanDerWaalsContact CE3-CD2 3.46Å; W154-L181 HydrophobicContact CG-CD2 4.17Å; W154-L181 HydrophobicContact CH2-CD2 3.61Å; W154-L181 HydrophobicContact CZ2-CD2 3.65Å; W154-L181 HydrophobicContact CZ3-CD2 3.54Å; M160-L181 HydrophobicContact CE-CB 4.15Å; M160-L181 HydrophobicContact SD-CD2 4.38Å; V171-L181 CarbonylContact C-O 3.58Å; V171-L181 WeakPolarHBondContact CA-O 3.49Å; F172-L181 PolarHBondContact N-O 3.37Å; F172-L181 PolarHBondContact O-N 2.68Å; L181-L183 HydrophobicContact CD1-CD2 4.32Å; L181-L183 HydrophobicContact CD2-CD2 4.25Å; L181-L183 HydrophobicContact CG-CD2 4.24Å; L181-I199 HydrophobicContact CD1-CD1 4.33Å
182K98.9Very high97.2Very high15 Ų1548.8 Ų48.87%0.06526%0.263CS..EExtended strand (participates in β ladder)trans-109.1129.4170.4176.4168.7172.31610109.7M139 V140 A141 L142 E169 A170 V171 I184M139-K182 HydrophobicContact CE-CB 4.09Å; M139-K182 HydrophobicContact CE-CD 4.19Å; M139-K182 HydrophobicContact CG-CB 3.84Å; M139-K182 HydrophobicContact SD-CB 3.51Å; M139-K182 VanDerWaalsContact SD-CB 3.51Å; M139-K182 HydrophobicContact SD-CD 3.54Å; M139-K182 VanDerWaalsContact SD-CD 3.54Å; M139-K182 HydrophobicContact SD-CG 4.16Å; V140-K182 PolarHBondContact O-N 2.93Å; A141-K182 CarbonylContact C-O 3.56Å; A141-K182 VanDerWaalsContact CA-O 3.29Å; A141-K182 WeakPolarHBondContact CA-O 3.35Å; A141-K182 HydrophobicContact CB-CB 4.18Å; A141-K182 HydrophobicContact CB-CG 4.46Å; L142-K182 PolarHBondContact N-O 3.29Å; E169-K182 WeakPolarHBondContact OE1-CE 3.45Å; E169-K182 IonicContact OE1-NZ 3.35Å; E169-K182 PolarHBondContact OE1-NZ 3.14Å; E169-K182 WeakPolarHBondContact OE2-CE 3.09Å; E169-K182 IonicContact OE2-NZ 3.81Å; E169-K182 PolarHBondContact OE2-NZ 3.28Å; A170-K182 CarbonylContact O-C 3.58Å; A170-K182 WeakPolarHBondContact O-CA 3.33Å; V171-K182 HydrophobicContact CG2-CB 4.16Å; V171-K182 HydrophobicContact CG2-CD 4.22Å; V171-K182 HydrophobicContact CG2-CG 4.07Å; K182-I184 HydrophobicContact CD-CD1 4.44Å; K182-I184 HydrophobicContact CD-CG1 4.29Å; K182-I184 HydrophobicContact CG-CG1 4.01Å
183L98.9Very high97.1Very high0 Ų050.3 Ų50.30%028%0.276CS..EExtended strand (participates in β ladder)trans-103.5130.6169.6-59.2-178.6000108.8L142 T144 L147 W154 E169 A170 F172 L181L142-L183 HydrophobicContact CB-CD2 4.19Å; L142-L183 CarbonylContact O-C 3.58Å; L142-L183 WeakPolarHBondContact O-CA 3.3Å; T144-L183 HydrophobicContact CG2-CB 4.01Å; L147-L183 HydrophobicContact CD1-CB 3.94Å; W154-L183 HydrophobicContact CG-CD1 4.25Å; E169-L183 CarbonylContact C-O 3.54Å; E169-L183 WeakPolarHBondContact CA-O 3.48Å; E169-L183 WeakPolarHBondContact CB-O 3.16Å; A170-L183 PolarHBondContact N-O 2.67Å; A170-L183 PolarHBondContact O-N 2.98Å; F172-L183 HydrophobicContact CD2-CD1 4.47Å; F172-L183 HydrophobicContact CD2-CG 4.39Å; F172-L183 HydrophobicContact CE2-CB 4.38Å; F172-L183 HydrophobicContact CE2-CD1 3.65Å; F172-L183 HydrophobicContact CE2-CG 3.84Å; F172-L183 HydrophobicContact CZ-CD1 4.27Å; L181-L183 HydrophobicContact CD1-CD2 4.32Å; L181-L183 HydrophobicContact CD2-CD2 4.25Å; L181-L183 HydrophobicContact CG-CD2 4.24Å
184I98.9Very high97.1Very high33 Ų3350.8 Ų50.817%0.16928%0.279CS..EExtended strand (participates in β ladder)trans-117.4118.9179.8-58174.9000108.1Q87 Y88 A141 L142 A143 T144 D168 K182 I186Q87-I184 HydrophobicContact CB-CD1 4.22Å; Q87-I184 HydrophobicContact CG-CD1 4.22Å; Y88-I184 HydrophobicContact CE1-CD1 3.83Å; A141-I184 HydrophobicContact CB-CD1 4.1Å; L142-I184 PolarHBondContact O-N 2.82Å; A143-I184 CarbonylContact C-O 3.57Å; A143-I184 VanDerWaalsContact CA-O 3.3Å; A143-I184 WeakPolarHBondContact CA-O 3.13Å; T144-I184 PolarHBondContact N-O 2.96Å; D168-I184 CarbonylContact O-C 3.57Å; K182-I184 HydrophobicContact CD-CD1 4.44Å; K182-I184 HydrophobicContact CD-CG1 4.29Å; K182-I184 HydrophobicContact CG-CG1 4.01Å; I184-I186 PolarHBondContact O-N 2.98Å
185S98.7Very high97Very high22 Ų2249.5 Ų49.515%0.15428%0.275CS..EExtended strand (participates in β ladder)trans-69.4121.7175.2-164.40000110.2T144 D168T144-S185 WeakPolarHBondContact O-CA 3.3Å; D168-S185 PolarHBondContact O-N 2.79Å
186I98.5Very high97.2Very high41 Ų4149.1 Ų49.121%0.2127%0.268CS..  trans-105.92.1173.165.9167.5000112.6N84 A143 T144 I184 K188 I190N84-I186 HydrophobicContact CB-CD1 4.25Å; A143-I186 HydrophobicContact CB-CD1 3.86Å; A143-I186 HydrophobicContact CB-CG1 4.1Å; A143-I186 HydrophobicContact CB-CG2 3.86Å; T144-I186 PolarHBondContact O-N 3.1Å; I184-I186 PolarHBondContact O-N 2.98Å; I186-K188 HydrophobicContact CB-CG 4.39Å; I186-K188 HydrophobicContact CD1-CD 4.33Å; I186-K188 HydrophobicContact CD1-CG 3.68Å; I186-K188 HydrophobicContact CG1-CG 3.82Å; I186-K188 PolarHBondContact O-N 3.16Å; I186-I190 HydrophobicContact CD1-CD1 3.46Å; I186-I190 VanDerWaalsContact CD1-CD1 3.46Å; I186-I190 HydrophobicContact CG1-CD1 3.74Å
187Q95Very high97.5Very high151 Ų15144.1 Ų44.171%0.70624%0.237SC*.SBendtrans52.125.8175.4-54.9-177.95.400114.7
188K97.9Very high97.8Very high112 Ų11238.8 Ų38.849%0.48721%0.208SC..SBendtrans-144.9162.1176.867.7-178177.5178.60110.1S145 I186S145-K188 WeakPolarHBondContact CB-O 3.46Å; I186-K188 HydrophobicContact CB-CG 4.39Å; I186-K188 HydrophobicContact CD1-CD 4.33Å; I186-K188 HydrophobicContact CD1-CG 3.68Å; I186-K188 HydrophobicContact CG1-CG 3.82Å; I186-K188 PolarHBondContact O-N 3.16Å
189P98.3Very high98Very high109 Ų10937.2 Ų37.271%0.70820%0.2SC*.  trans-54.9140.1176.1-25.735.4000112.1N84N84-P189 PolarHBondContact ND2-O 2.78Å
190I98.7Very high98Very high26 Ų2637 Ų3713%0.13320%0.199CC..  trans-75.6127.7173.7-57.7-45.9000108.8N84 D85 A143 I186 D246N84-I190 VanDerWaalsContact OD1-CA 3.3Å; N84-I190 WeakPolarHBondContact OD1-CA 3.37Å; D85-I190 HydrophobicContact CB-CG2 3.49Å; D85-I190 VanDerWaalsContact CB-CG2 3.49Å; A143-I190 HydrophobicContact CB-CD1 3.66Å; I186-I190 HydrophobicContact CD1-CD1 3.46Å; I186-I190 VanDerWaalsContact CD1-CD1 3.46Å; I186-I190 HydrophobicContact CG1-CD1 3.74Å; I190-D246 HydrophobicContact CB-CB 4.28Å; I190-D246 HydrophobicContact CG1-CB 3.67Å
191D98.6Very high98Very high81 Ų8135.9 Ų35.943%0.43319%0.192SC..  trans-108.1115.8170.3178.912.6000107.4G83 N84 A193G83-D191 CarbonylContact C-O 3.55Å; G83-D191 WeakPolarHBondContact CA-O 3.29Å; N84-D191 PolarHBondContact N-O 2.81Å; N84-D191 PolarHBondContact OD1-N 2.97Å; N84-D191 PolarHBondContact OD1-O 3.15Å; D191-A193 PolarHBondContact OD1-N 3.43Å
192H98.2Very high98Very high40 Ų4035.8 Ų35.819%0.18519%0.191CC..  trans-84.2-23.4178.9-73.3-61.8000112.4D85 F196 D246 G247 H248D85-H192 VanDerWaalsContact CB-ND1 3.31Å; D85-H192 WeakPolarHBondContact CB-ND1 3.44Å; D85-H192 IonicContact OD2-CE1 2.85Å; D85-H192 IonicContact OD2-CG 2.71Å; D85-H192 IonicContact OD2-ND1 2.6Å; D85-H192 PolarHBondContact OD2-ND1 3.12Å; H192-F196 HydrophobicContact CB-CB 3.8Å; H192-F196 HydrophobicContact CB-CG 4.4Å; H192-F196 PolarHBondContact O-N 3.27Å; H192-D246 PolarHBondContact NE2-O 2.85Å; H192-G247 VanDerWaalsContact NE2-C 3.28Å; H192-G247 WeakPolarHBondContact NE2-CA 3.44Å; H192-G247 PolarHBondContact NE2-O 2.94Å; H192-H248 AromaticContact CE1-ND1 3.78Å
193A97Very high98Very high33 Ų3335.1 Ų35.127%0.27319%0.189SC..BIsolated β-bridgetrans43-141.1-169.700000112Q81 D191 F196Q81-A193 HydrophobicContact CB-CB 4.11Å; Q81-A193 HydrophobicContact CG-CB 3.97Å; Q81-A193 WeakPolarHBondContact O-CB 3.32Å; D191-A193 PolarHBondContact OD1-N 3.43Å; A193-F196 WeakPolarHBondContact O-CD1 3.3Å
194S96.5Very high97.9Very high18 Ų1836.6 Ų36.613%0.12620%0.198CC..THydrogen-bonded Turntrans-102-15.2-179.860.60000114.2Y80 Q81 F196 K294Y80-S194 VanDerWaalsContact CD1-O 3.32Å; Y80-S194 WeakPolarHBondContact CD1-O 3.39Å; Q81-S194 PolarHBondContact N-OG 2.75Å; Q81-S194 PolarHBondContact O-N 2.8Å; S194-F196 VanDerWaalsContact C-N 3.35Å; S194-K294 PolarHBondContact OG-O 2.62Å
195A96.9Very high97.9Very high2 Ų236.6 Ų36.62%0.01720%0.201CC..THydrogen-bonded Turntrans-85.6-0.118000000114.8Q81 L82 Y123Q81-A195 WeakPolarHBondContact O-CB 3.4Å; Q81-A195 PolarHBondContact O-N 2.75Å; L82-A195 HydrophobicContact CD1-CB 4.01Å; Y123-A195 HydrophobicContact CE1-CB 4.2Å; Y123-A195 PolarHBondContact OH-O 2.89Å
196F96.9Very high97.9Very high31 Ų3139.3 Ų39.314%0.13622%0.22CC..  trans-46.7144.1-177.367.3-85.4000113.7K12 D85 H192 A193 S194 E249K12-F196 VanDerWaalsContact NZ-CD2 3.3Å; K12-F196 VanDerWaalsContact NZ-CE1 3.31Å; K12-F196 PolarHBondContact NZ-O 2.92Å; D85-F196 WeakPolarHBondContact OD2-CB 3.46Å; H192-F196 HydrophobicContact CB-CB 3.8Å; H192-F196 HydrophobicContact CB-CG 4.4Å; H192-F196 PolarHBondContact O-N 3.27Å; A193-F196 WeakPolarHBondContact O-CD1 3.3Å; S194-F196 VanDerWaalsContact C-N 3.35Å; F196-E249 HydrophobicContact CE2-CG 4.49Å
197G97.1Very high97.8Very high9 Ų940.6 Ų40.69%0.09323%0.225CC..  trans-101.1-171.8179.300000113.6V10V10-G197 WeakPolarHBondContact O-CA 3.38Å
198R98.4Very high98Very high20 Ų2033.4 Ų33.48%0.07519%0.192CC..EExtended strand (participates in β ladder)trans-143.9135172.3-176.6179.9-57165.6-0.3108.8F9 V10 S44 E249 C251F9-R198 CarbonylContact C-O 3.59Å; F9-R198 WeakPolarHBondContact CA-O 3.37Å; V10-R198 HydrophobicContact CB-CB 4.14Å; V10-R198 HydrophobicContact CG2-CB 3.98Å; V10-R198 PolarHBondContact N-O 2.82Å; S44-R198 PolarHBondContact O-NH2 2.79Å; R198-E249 WeakPolarHBondContact CA-O 3.34Å; R198-E249 HydrophobicContact CB-CB 4Å; R198-E249 HydrophobicContact CG-CB 3.72Å; R198-E249 WeakPolarHBondContact CG-O 3.4Å; R198-E249 IonicContact CZ-OE2 2.7Å; R198-E249 IonicContact NE-OE2 2.68Å; R198-E249 PolarHBondContact NE-OE2 2.98Å; R198-E249 IonicContact NH2-OE1 3.23Å; R198-E249 IonicContact NH2-OE2 2.77Å; R198-E249 PolarHBondContact NH2-OE2 3.09Å; R198-C251 HydrophobicContact CG-CB 4.37Å
199I98.8Very high98Very high5 Ų530.6 Ų30.63%0.02619%0.185CC..EExtended strand (participates in β ladder)trans-96.1139.8170.4-169.7166000109.9F9 F67 W154 L181 F201 E249 I250 C251F9-I199 HydrophobicContact CD2-CB 3.89Å; F9-I199 HydrophobicContact CD2-CG1 4.42Å; F9-I199 HydrophobicContact CE2-CB 4.25Å; F67-I199 HydrophobicContact CE2-CD1 4.43Å; F67-I199 HydrophobicContact CE2-CG1 4.38Å; F67-I199 HydrophobicContact CZ-CD1 4.47Å; F67-I199 HydrophobicContact CZ-CG1 4.41Å; W154-I199 HydrophobicContact CH2-CG2 3.85Å; L181-I199 HydrophobicContact CD1-CD1 4.33Å; I199-F201 HydrophobicContact CB-CE2 4.45Å; I199-F201 HydrophobicContact CD1-CE1 4.44Å; I199-F201 HydrophobicContact CD1-CE2 4.14Å; I199-F201 HydrophobicContact CD1-CZ 3.66Å; I199-F201 HydrophobicContact CG1-CE2 3.91Å; I199-F201 HydrophobicContact CG1-CZ 3.86Å; I199-F201 HydrophobicContact CG2-CE2 3.86Å; I199-F201 HydrophobicContact CG2-CZ 4.43Å; I199-E249 PolarHBondContact N-O 3.22Å; I199-E249 VanDerWaalsContact N-O 3.07Å; I199-I250 HydrophobicContact CG2-CB 4.5Å; I199-I250 HydrophobicContact CG2-CG1 4.23Å; I199-I250 HydrophobicContact CG2-CG2 4.2Å; I199-I250 CarbonylContact O-C 3.55Å; I199-I250 WeakPolarHBondContact O-CA 3.12Å; I199-C251 PolarHBondContact O-N 3.25Å
200A98.8Very high98Very high1 Ų129.4 Ų29.41%0.00817%0.172CC..EExtended strand (participates in β ladder)trans-119.9143.4-177.800000112.7L7 H8 C251L7-A200 HydrophobicContact CB-CB 4.22Å; L7-A200 WeakPolarHBondContact CB-O 3.4Å; L7-A200 HydrophobicContact CD1-CB 4.34Å; L7-A200 PolarHBondContact N-O 3.18Å; H8-A200 WeakPolarHBondContact NE2-CB 3.5Å; H8-A200 PolarHBondContact O-N 2.87Å; A200-C251 CarbonylContact C-O 3.56Å; A200-C251 WeakPolarHBondContact CA-O 3.26Å; A200-C251 HydrophobicContact CB-CB 4.04Å
201F98.7Very high97.9Very high2 Ų228.6 Ų28.61%0.00917%0.167CC..EExtended strand (participates in β ladder)trans-132.6141.1176.2-58.4-84.6000110.8T4 R5 A6 W154 M160 Y174 I199 I250 C251 F252 V253T4-F201 HydrophobicContact CG2-CB 3.78Å; T4-F201 HydrophobicContact CG2-CD1 4.34Å; T4-F201 HydrophobicContact CG2-CG 4.34Å; R5-F201 CarbonylContact O-C 3.52Å; R5-F201 WeakPolarHBondContact O-CA 3.4Å; A6-F201 HydrophobicContact CB-CD1 3.99Å; A6-F201 HydrophobicContact CB-CE1 3.81Å; W154-F201 HydrophobicContact CH2-CE2 4.17Å; W154-F201 AromaticContact CZ3-CE2 3.78Å; W154-F201 HydrophobicContact CZ3-CE2 3.78Å; W154-F201 HydrophobicContact CZ3-CZ 4.02Å; M160-F201 HydrophobicContact CE-CE1 4.45Å; Y174-F201 AromaticContact CD2-CD1 3.75Å; Y174-F201 HydrophobicContact CD2-CD1 3.75Å; Y174-F201 AromaticContact CD2-CE1 3.88Å; Y174-F201 HydrophobicContact CD2-CE1 3.88Å; Y174-F201 AromaticContact CE2-CD1 3.42Å; Y174-F201 HydrophobicContact CE2-CD1 3.42Å; Y174-F201 VanDerWaalsContact CE2-CD1 3.42Å; Y174-F201 AromaticContact CE2-CE1 3.59Å; Y174-F201 HydrophobicContact CE2-CE1 3.59Å; Y174-F201 AromaticContact CE2-CG 3.98Å; Y174-F201 HydrophobicContact CE2-CG 3.98Å; Y174-F201 HydrophobicContact CE2-CZ 4.25Å; I199-F201 HydrophobicContact CB-CE2 4.45Å; I199-F201 HydrophobicContact CD1-CE1 4.44Å; I199-F201 HydrophobicContact CD1-CE2 4.14Å; I199-F201 HydrophobicContact CD1-CZ 3.66Å; I199-F201 HydrophobicContact CG1-CE2 3.91Å; I199-F201 HydrophobicContact CG1-CZ 3.86Å; I199-F201 HydrophobicContact CG2-CE2 3.86Å; I199-F201 HydrophobicContact CG2-CZ 4.43Å; F201-I250 HydrophobicContact CD2-CG2 3.74Å; F201-I250 HydrophobicContact CE2-CG2 3.79Å; F201-C251 PolarHBondContact N-O 3.31Å; F201-F252 HydrophobicContact CB-CD1 3.86Å; F201-F252 HydrophobicContact CB-CE1 3.83Å; F201-F252 HydrophobicContact CD2-CE1 4.26Å; F201-F252 HydrophobicContact CD2-CE2 4.47Å; F201-F252 HydrophobicContact CD2-CZ 4.1Å; F201-F252 HydrophobicContact CG-CE1 4.25Å; F201-F252 CarbonylContact O-C 3.47Å; F201-F252 VanDerWaalsContact O-CA 3.3Å; F201-F252 WeakPolarHBondContact O-CA 3.19Å; F201-V253 PolarHBondContact O-N 3.04Å
202A98.6Very high97.9Very high0 Ų026.5 Ų26.50%016%0.155CC..EExtended strand (participates in β ladder)trans-94.9139.8166.600000109.7T4 R5 L7 V253 D255T4-A202 CarbonylContact C-O 3.53Å; T4-A202 WeakPolarHBondContact CA-O 3.41Å; T4-A202 WeakPolarHBondContact CG2-O 3.27Å; R5-A202 PolarHBondContact N-O 3.32Å; R5-A202 PolarHBondContact O-N 2.8Å; L7-A202 HydrophobicContact CD1-CB 3.87Å; L7-A202 HydrophobicContact CD2-CB 3.78Å; L7-A202 HydrophobicContact CG-CB 4.06Å; A202-V253 WeakPolarHBondContact CA-O 3.26Å; A202-V253 HydrophobicContact CB-CG1 4.08Å; A202-D255 HydrophobicContact CB-CB 3.9Å; A202-D255 WeakPolarHBondContact CB-OD1 2.9Å
203C98.4Very high97.9Very high2 Ų231.8 Ų31.81%0.01418%0.177CC..EExtended strand (participates in β ladder)trans-139.5164.2167.466.60000109.3T4 S205 V253 G254 D255T4-C203 HydrophobicContact CG2-CB 4.33Å; C203-S205 PolarHBondContact O-N 2.94Å; C203-V253 PolarHBondContact N-O 2.99Å; C203-G254 CarbonylContact O-C 3.55Å; C203-G254 WeakPolarHBondContact O-CA 3.39Å; C203-D255 PolarHBondContact O-N 3.03Å
204P98Very high97.9Very high31 Ų3132.1 Ų32.120%0.20118%0.176CC..  trans-52.8134.2176.7-25.533.9000110.7H3 S206 Q207H3-P204 HydrophobicContact CB-CG 4.02Å; P204-S206 PolarHBondContact O-N 2.79Å; P204-Q207 HydrophobicContact CB-CG 4.17Å; P204-Q207 HydrophobicContact CG-CG 4.36Å; P204-Q207 VanDerWaalsContact O-CB 3.27Å; P204-Q207 WeakPolarHBondContact O-CB 3.49Å; P204-Q207 PolarHBondContact O-N 2.91Å
205S98.1Very high98Very high32 Ų3231.3 Ų31.322%0.22417%0.17CC..G310 helixtrans-56.2-31.5-173.2-62.80000112.6C203 Q207 L208 P209 G254 E256C203-S205 PolarHBondContact O-N 2.94Å; S205-Q207 PolarHBondContact O-N 3.23Å; S205-L208 PolarHBondContact O-N 2.86Å; S205-P209 WeakPolarHBondContact O-CD 3.24Å; S205-G254 WeakPolarHBondContact OG-CA 3.23Å; S205-E256 VanDerWaalsContact CB-OE2 3.25Å; S205-E256 WeakPolarHBondContact CB-OE2 3.48Å; S205-E256 PolarHBondContact N-OE1 3.06Å; S205-E256 PolarHBondContact N-OE2 3.34Å; S205-E256 PolarHBondContact OG-OE2 3.39Å
206S97.7Very high98.1Very high79 Ų7934 Ų3455%0.55219%0.185SC*.G310 helixtrans-61.6-19.4174.461.30000114.5P204P204-S206 PolarHBondContact O-N 2.79Å
207Q97.5Very high98.1Very high69 Ų6936.8 Ų36.832%0.32221%0.208SC..G310 helixtrans-84.7-21.4177.8-63-64.8-50.400113P204 S205 I210 L211P204-Q207 HydrophobicContact CB-CG 4.17Å; P204-Q207 HydrophobicContact CG-CG 4.36Å; P204-Q207 VanDerWaalsContact O-CB 3.27Å; P204-Q207 WeakPolarHBondContact O-CB 3.49Å; P204-Q207 PolarHBondContact O-N 2.91Å; S205-Q207 PolarHBondContact O-N 3.23Å; Q207-I210 WeakPolarHBondContact O-CB 3.48Å; Q207-I210 PolarHBondContact O-N 3.48Å; Q207-I210 VanDerWaalsContact O-N 3.12Å; Q207-L211 WeakPolarHBondContact O-CB 3.41Å; Q207-L211 PolarHBondContact O-N 2.83Å
208L98.5Very high98.1Very high0 Ų040.4 Ų40.40%022%0.221CC..Hα-helixtrans-60.8-45-177.6-57.3171.9000112.7S205 I210 L211 Q212 L226 Q238 I240 F252S205-L208 PolarHBondContact O-N 2.86Å; L208-I210 VanDerWaalsContact C-N 3.29Å; L208-I210 PolarHBondContact O-N 2.78Å; L208-L211 PolarHBondContact O-N 2.85Å; L208-Q212 PolarHBondContact O-N 3.37Å; L208-L226 HydrophobicContact CB-CD1 3.77Å; L208-L226 HydrophobicContact CD1-CD1 3.83Å; L208-L226 HydrophobicContact CG-CD1 4.44Å; L208-Q238 HydrophobicContact CD1-CB 3.91Å; L208-Q238 WeakPolarHBondContact CD1-O 3.47Å; L208-I240 HydrophobicContact CD2-CG2 4.1Å; L208-F252 HydrophobicContact CD2-CB 3.87Å
209P98.5Very high98Very high53 Ų5346.6 Ų46.634%0.34426%0.255SS..Hα-helixtrans-65.4-32.1175.2-21.134.2000113.1S205 K213 L226S205-P209 WeakPolarHBondContact O-CD 3.24Å; P209-K213 VanDerWaalsContact O-CG 3.32Å; P209-K213 WeakPolarHBondContact O-CG 3.41Å; P209-K213 PolarHBondContact O-N 3.41Å; P209-K213 VanDerWaalsContact O-N 3.08Å; P209-L226 HydrophobicContact CG-CD2 3.99Å
210I97.5Very high98Very high84 Ų8447.6 Ų47.643%0.43126%0.26SS..Hα-helixtrans-69.8-42.9177.3-59.2173.2000109.8Q207 L208 K213 T214Q207-I210 WeakPolarHBondContact O-CB 3.48Å; Q207-I210 PolarHBondContact O-N 3.48Å; Q207-I210 VanDerWaalsContact O-N 3.12Å; L208-I210 VanDerWaalsContact C-N 3.29Å; L208-I210 PolarHBondContact O-N 2.78Å; I210-K213 PolarHBondContact O-N 3.36Å; I210-T214 WeakPolarHBondContact O-CB 3.47Å; I210-T214 PolarHBondContact O-N 2.95Å; I210-T214 PolarHBondContact O-OG1 2.86Å
211L97.3Very high97.9Very high9 Ų951.1 Ų51.15%0.04728%0.282CS..Hα-helixtrans-60.6-47.7175.4179.761.3000110.6M1 L158 Q207 L208 K213 T214 M215 I240 L242 F252M1-L211 HydrophobicContact CE-CD1 4.39Å; L158-L211 HydrophobicContact CD2-CD1 4.02Å; Q207-L211 WeakPolarHBondContact O-CB 3.41Å; Q207-L211 PolarHBondContact O-N 2.83Å; L208-L211 PolarHBondContact O-N 2.85Å; L211-K213 PolarHBondContact O-N 2.92Å; L211-T214 WeakPolarHBondContact O-CB 3.49Å; L211-T214 PolarHBondContact O-N 2.96Å; L211-T214 VanDerWaalsContact O-N 3.15Å; L211-M215 HydrophobicContact CD1-CE 3.66Å; L211-M215 HydrophobicContact CD1-CG 4.34Å; L211-M215 WeakPolarHBondContact O-CG 3.49Å; L211-M215 PolarHBondContact O-N 2.92Å; L211-I240 HydrophobicContact CD2-CG2 3.95Å; L211-L242 HydrophobicContact CD1-CD1 4.39Å; L211-L242 HydrophobicContact CD2-CD1 4.36Å; L211-L242 HydrophobicContact CG-CD1 4.44Å; L211-F252 HydrophobicContact CD2-CB 3.8Å; L211-F252 HydrophobicContact CD2-CD1 3.88Å; L211-F252 HydrophobicContact CD2-CD2 3.55Å; L211-F252 HydrophobicContact CD2-CE1 4.31Å; L211-F252 HydrophobicContact CD2-CE2 4.01Å; L211-F252 HydrophobicContact CD2-CG 3.46Å; L211-F252 VanDerWaalsContact CD2-CG 3.46Å; L211-F252 HydrophobicContact CD2-CZ 4.37Å
212Q98.5Very high97.9Very high36 Ų3652.4 Ų52.417%0.16829%0.288CS..Hα-helixtrans-55.7-52.1176.1-166.8178.3-93.900111.7L208 T214 M215 D216 I222 R225 I240L208-Q212 PolarHBondContact O-N 3.37Å; Q212-T214 VanDerWaalsContact C-N 3.26Å; Q212-T214 PolarHBondContact O-N 3.38Å; Q212-M215 PolarHBondContact O-N 3.44Å; Q212-D216 PolarHBondContact O-N 2.62Å; Q212-I222 HydrophobicContact CG-CD1 3.92Å; Q212-R225 VanDerWaalsContact CD-NH2 3.32Å; Q212-I240 HydrophobicContact CB-CD1 3.64Å; Q212-I240 HydrophobicContact CG-CD1 3.78Å
213K98.3Very high97.9Very high151 Ų15156.2 Ų56.266%0.65731%0.308SS*.Hα-helixtrans-58.7-39.1177.6-74.2176.7-179.3-177.50112.2P209 I210 L211 S217P209-K213 VanDerWaalsContact O-CG 3.32Å; P209-K213 WeakPolarHBondContact O-CG 3.41Å; P209-K213 PolarHBondContact O-N 3.41Å; P209-K213 VanDerWaalsContact O-N 3.08Å; I210-K213 PolarHBondContact O-N 3.36Å; L211-K213 PolarHBondContact O-N 2.92Å; K213-S217 WeakPolarHBondContact O-CB 3.47Å; K213-S217 PolarHBondContact O-N 3.37Å; K213-S217 PolarHBondContact O-OG 2.9Å
214T96.9Very high97.9Very high41 Ų4157.3 Ų57.325%0.25232%0.315SS..Hα-helixtrans-62.6-47.5177.2-57.10000110.7I210 L211 Q212 S217 K218I210-T214 WeakPolarHBondContact O-CB 3.47Å; I210-T214 PolarHBondContact O-N 2.95Å; I210-T214 PolarHBondContact O-OG1 2.86Å; L211-T214 WeakPolarHBondContact O-CB 3.49Å; L211-T214 PolarHBondContact O-N 2.96Å; L211-T214 VanDerWaalsContact O-N 3.15Å; Q212-T214 VanDerWaalsContact C-N 3.26Å; Q212-T214 PolarHBondContact O-N 3.38Å; T214-S217 PolarHBondContact O-N 3.3Å; T214-S217 PolarHBondContact O-OG 3.22Å; T214-K218 HydrophobicContact CG2-CD 4.17Å; T214-K218 WeakPolarHBondContact O-CG 3.47Å; T214-K218 PolarHBondContact O-N 3.39Å; T214-K218 VanDerWaalsContact O-N 3.12Å
215M98.1Very high97.9Very high0 Ų061.5 Ų61.50%033%0.327CS..Hα-helixtrans-65-42.4179.2-65.5-56.8132.500112Y153 K157 L158 L211 Q212 S217 K218 N219 E220 I222 L242Y153-M215 HydrophobicContact CE2-SD 4.43Å; K157-M215 HydrophobicContact CB-CE 4.07Å; L158-M215 HydrophobicContact CD2-CE 3.59Å; L158-M215 HydrophobicContact CD2-SD 4.49Å; L211-M215 HydrophobicContact CD1-CE 3.66Å; L211-M215 HydrophobicContact CD1-CG 4.34Å; L211-M215 WeakPolarHBondContact O-CG 3.49Å; L211-M215 PolarHBondContact O-N 2.92Å; Q212-M215 PolarHBondContact O-N 3.44Å; M215-S217 PolarHBondContact O-N 3.18Å; M215-K218 CarbonylContact O-C 3.6Å; M215-K218 PolarHBondContact O-N 3.48Å; M215-N219 PolarHBondContact O-N 2.92Å; M215-N219 VanDerWaalsContact O-N 3.11Å; M215-E220 HydrophobicContact CB-CB 4.16Å; M215-E220 PolarHBondContact O-N 3.43Å; M215-E220 HydrophobicContact SD-CB 3.73Å; M215-E220 HydrophobicContact SD-CG 3.91Å; M215-I222 HydrophobicContact CB-CD1 3.73Å; M215-I222 HydrophobicContact CB-CG1 3.84Å; M215-L242 HydrophobicContact CB-CD2 4.4Å; M215-L242 HydrophobicContact CG-CD1 3.88Å; M215-L242 HydrophobicContact CG-CD2 3.84Å; M215-L242 HydrophobicContact SD-CD1 4.12Å
216D98.4Very high97.9Very high60 Ų6062.7 Ų62.732%0.32133%0.33SS..Hα-helixtrans-57.6-49.9173-67.7-42000111.3Q212 K218 N219 I222 R225Q212-D216 PolarHBondContact O-N 2.62Å; D216-K218 PolarHBondContact O-N 3.23Å; D216-K218 VanDerWaalsContact O-N 3.16Å; D216-N219 PolarHBondContact O-N 3.45Å; D216-I222 WeakPolarHBondContact OD1-CD1 3.41Å; D216-R225 IonicContact OD1-CZ 3.93Å; D216-R225 VanDerWaalsContact OD1-CZ 3.3Å; D216-R225 IonicContact OD1-NH1 2.79Å; D216-R225 PolarHBondContact OD1-NH1 2.92Å; D216-R225 IonicContact OD1-NH2 2.94Å; D216-R225 PolarHBondContact OD1-NH2 3.05Å; D216-R225 IonicContact OD2-CZ 2.9Å; D216-R225 IonicContact OD2-NH1 2.88Å; D216-R225 IonicContact OD2-NH2 2.66Å; D216-R225 PolarHBondContact OD2-NH2 3.26Å
217S98Very high98Very high88 Ų8860.9 Ų60.962%0.61532%0.316SS*.Hα-helixtrans-63.1-24.8-177.672.70000113.5K213 T214 M215K213-S217 WeakPolarHBondContact O-CB 3.47Å; K213-S217 PolarHBondContact O-N 3.37Å; K213-S217 PolarHBondContact O-OG 2.9Å; T214-S217 PolarHBondContact O-N 3.3Å; T214-S217 PolarHBondContact O-OG 3.22Å; M215-S217 PolarHBondContact O-N 3.18Å
218K96.2Very high98Very high85 Ų8560.2 Ų60.237%0.3732%0.319SS..THydrogen-bonded Turntrans-96.92.1178.8-67.4-176.4178.9-176.70112.7K157 T214 M215 D216 E220K157-K218 HydrophobicContact CB-CD 4.32Å; K157-K218 HydrophobicContact CD-CD 3.87Å; K157-K218 HydrophobicContact CG-CD 3.83Å; T214-K218 HydrophobicContact CG2-CD 4.17Å; T214-K218 WeakPolarHBondContact O-CG 3.47Å; T214-K218 PolarHBondContact O-N 3.39Å; T214-K218 VanDerWaalsContact O-N 3.12Å; M215-K218 CarbonylContact O-C 3.6Å; M215-K218 PolarHBondContact O-N 3.48Å; D216-K218 PolarHBondContact O-N 3.23Å; D216-K218 VanDerWaalsContact O-N 3.16Å; K218-E220 HydrophobicContact CB-CG 3.92Å; K218-E220 PolarHBondContact O-N 2.84Å
219N96.8Very high97.9Very high150 Ų15061.3 Ų61.380%0.80232%0.324SS*.THydrogen-bonded Turntrans5339.2-174.1-56.8-63.2000112.9M215 D216M215-N219 PolarHBondContact O-N 2.92Å; M215-N219 VanDerWaalsContact O-N 3.11Å; D216-N219 PolarHBondContact O-N 3.45Å
220E98.1Very high97.7Very high27 Ų2763.4 Ų63.413%0.12633%0.333CS..  trans-87155.6175.1-64-60.7164.400111.5Y153 K157 M215 K218 I222Y153-E220 HydrophobicContact CD2-CG 4.31Å; Y153-E220 HydrophobicContact CE2-CB 4.2Å; Y153-E220 HydrophobicContact CE2-CG 3.97Å; Y153-E220 WeakPolarHBondContact CE2-OE2 3.42Å; K157-E220 HydrophobicContact CD-CG 4.07Å; K157-E220 VanDerWaalsContact CD-OE1 3.29Å; K157-E220 WeakPolarHBondContact CD-OE1 3.28Å; K157-E220 WeakPolarHBondContact CE-OE1 3.2Å; K157-E220 IonicContact NZ-OE1 3.97Å; K157-E220 PolarHBondContact NZ-OE1 3.05Å; M215-E220 HydrophobicContact CB-CB 4.16Å; M215-E220 PolarHBondContact O-N 3.43Å; M215-E220 HydrophobicContact SD-CB 3.73Å; M215-E220 HydrophobicContact SD-CG 3.91Å; K218-E220 HydrophobicContact CB-CG 3.92Å; K218-E220 PolarHBondContact O-N 2.84Å; E220-I222 PolarHBondContact O-N 3.4Å
221T98.5Very high97.6Very high75 Ų7560.2 Ų60.246%0.4632%0.317SS..  trans-72.7122-177.5-570000111.6L223 L242 A243T221-L223 HydrophobicContact CG2-CD2 3.87Å; T221-L223 HydrophobicContact CG2-CG 4.37Å; T221-L242 WeakPolarHBondContact O-CA 3.44Å; T221-A243 HydrophobicContact CG2-CB 3.74Å; T221-A243 PolarHBondContact O-N 2.99Å
222I98.6Very high97.3Very high29 Ų2964 Ų6415%0.14934%0.343CS..EExtended strand (participates in β ladder)trans-112.2105.9169.9-52.5-179.8000107.6Q212 M215 D216 E220 R225 I240 I241 L242Q212-I222 HydrophobicContact CG-CD1 3.92Å; M215-I222 HydrophobicContact CB-CD1 3.73Å; M215-I222 HydrophobicContact CB-CG1 3.84Å; D216-I222 WeakPolarHBondContact OD1-CD1 3.41Å; E220-I222 PolarHBondContact O-N 3.4Å; I222-R225 HydrophobicContact CG2-CG 4.01Å; I222-I240 HydrophobicContact CD1-CD1 4.44Å; I222-I240 HydrophobicContact CG2-CD1 4.02Å; I222-I240 HydrophobicContact CG2-CG1 3.95Å; I222-I241 CarbonylContact C-O 3.59Å; I222-L242 HydrophobicContact CB-CD2 4.34Å; I222-L242 HydrophobicContact CG1-CD2 3.89Å; I222-L242 HydrophobicContact CG2-CD2 4.22Å
223L98.3Very high97Very high80 Ų8066.8 Ų66.842%0.41938%0.381SS..EExtended strand (participates in β ladder)trans-72.1-38.3179.5-63.3178.2000111.9T221 I241 A243 E249T221-L223 HydrophobicContact CG2-CD2 3.87Å; T221-L223 HydrophobicContact CG2-CG 4.37Å; L223-I241 HydrophobicContact CB-CB 4.38Å; L223-I241 HydrophobicContact CB-CG2 4.05Å; L223-I241 HydrophobicContact CD1-CG2 4.08Å; L223-I241 PolarHBondContact N-O 2.93Å; L223-A243 HydrophobicContact CD1-CB 3.95Å; L223-A243 HydrophobicContact CD2-CB 4.16Å; L223-A243 HydrophobicContact CG-CB 3.93Å; L223-E249 HydrophobicContact CD1-CB 4.32Å; L223-E249 HydrophobicContact CD1-CG 3.65Å
224T98.3Very high96.8Very high25 Ų2562.2 Ų62.215%0.15336%0.361CS..EExtended strand (participates in β ladder)trans-138.5117.5175.7-57.40000108.7A43 V227 I240 I241A43-T224 HydrophobicContact CB-CG2 3.89Å; T224-V227 HydrophobicContact CG2-CG1 3.67Å; T224-I240 VanDerWaalsContact O-CG1 3.31Å; T224-I240 WeakPolarHBondContact O-CG1 3.39Å; T224-I241 PolarHBondContact N-O 3.15Å; T224-I241 PolarHBondContact O-N 3.48Å
225R98.3Very high96.9Very high118 Ų11861.5 Ų61.545%0.44536%0.359SS..EExtended strand (participates in β ladder)trans-68.8165.3175.3-56.3-16473.9891.9110.2Q212 D216 I222 V227Q212-R225 VanDerWaalsContact CD-NH2 3.32Å; D216-R225 IonicContact OD1-CZ 3.93Å; D216-R225 VanDerWaalsContact OD1-CZ 3.3Å; D216-R225 IonicContact OD1-NH1 2.79Å; D216-R225 PolarHBondContact OD1-NH1 2.92Å; D216-R225 IonicContact OD1-NH2 2.94Å; D216-R225 PolarHBondContact OD1-NH2 3.05Å; D216-R225 IonicContact OD2-CZ 2.9Å; D216-R225 IonicContact OD2-NH1 2.88Å; D216-R225 IonicContact OD2-NH2 2.66Å; D216-R225 PolarHBondContact OD2-NH2 3.26Å; I222-R225 HydrophobicContact CG2-CG 4.01Å; R225-V227 PolarHBondContact O-N 2.95Å
226L98.5Very high96.9Very high57 Ų5764.7 Ų64.730%0.29838%0.379SS..EExtended strand (participates in β ladder)trans-47.9116.4-175.9-173.862.4000111.6L208 P209 Q238 V239L208-L226 HydrophobicContact CB-CD1 3.77Å; L208-L226 HydrophobicContact CD1-CD1 3.83Å; L208-L226 HydrophobicContact CG-CD1 4.44Å; P209-L226 HydrophobicContact CG-CD2 3.99Å; L226-Q238 HydrophobicContact CD1-CB 4.06Å; L226-V239 WeakPolarHBondContact CA-O 3.46Å
227V98.3Very high96.9Very high42 Ų4262.3 Ų62.326%0.25537%0.366SS..EExtended strand (participates in β ladder)trans-141.1146.8-175.767.50000110.3A43 T224 R225 L229 Q238 V239A43-V227 HydrophobicContact CB-CG1 4.16Å; T224-V227 HydrophobicContact CG2-CG1 3.67Å; R225-V227 PolarHBondContact O-N 2.95Å; V227-L229 HydrophobicContact CG1-CD2 4.26Å; V227-L229 HydrophobicContact CG1-CG 4.46Å; V227-Q238 WeakPolarHBondContact O-CA 3.33Å; V227-V239 HydrophobicContact CG1-CG2 3.82Å; V227-V239 PolarHBondContact N-O 2.7Å; V227-V239 PolarHBondContact O-N 2.9Å
228S98.2Very high96.9Very high54 Ų5462 Ų6238%0.37836%0.355SS..EExtended strand (participates in β ladder)trans-85.9134.1171.5-62.60000110.5V237S228-V237 CarbonylContact C-O 3.55Å; S228-V237 VanDerWaalsContact CA-O 3.31Å; S228-V237 WeakPolarHBondContact CA-O 3.42Å
229L96.1Very high97Very high23 Ų2358.1 Ų58.112%0.1234%0.339CS..EExtended strand (participates in β ladder)trans-119.9127.4176.6-61.9-178.5000110.1K42 A43 V227 T236 V237 V239K42-L229 HydrophobicContact CB-CD2 4.17Å; A43-L229 HydrophobicContact CB-CD1 3.84Å; A43-L229 HydrophobicContact CB-CD2 3.84Å; A43-L229 HydrophobicContact CB-CG 4.34Å; V227-L229 HydrophobicContact CG1-CD2 4.26Å; V227-L229 HydrophobicContact CG1-CG 4.46Å; L229-T236 WeakPolarHBondContact O-CA 3.09Å; L229-V237 HydrophobicContact CB-CG2 4.14Å; L229-V237 PolarHBondContact N-O 3.14Å; L229-V237 PolarHBondContact O-N 3.31Å; L229-V239 HydrophobicContact CD1-CB 4.45Å; L229-V239 HydrophobicContact CD1-CG1 4.06Å; L229-V239 HydrophobicContact CD1-CG2 3.49Å; L229-V239 VanDerWaalsContact CD1-CG2 3.49Å; L229-V239 HydrophobicContact CG-CG2 3.91Å
230D95.3Very high97.1Very high97 Ų9751 Ų5152%0.51930%0.3SS..  trans-92.1146.4175.7-56.8-56.1000110T236D230-T236 WeakPolarHBondContact OD1-CB 3.45Å; D230-T236 WeakPolarHBondContact OD1-CG2 3.18Å; D230-T236 PolarHBondContact OD1-OG1 3.49Å
231T94Very high97.1Very high18 Ų1849.8 Ų49.811%0.1130%0.295CS..  trans-129.9130169.3-64.80000107.5E35 F37 G233 K234E35-T231 HydrophobicContact CB-CG2 4.47Å; E35-T231 HydrophobicContact CG-CG2 3.79Å; F37-T231 HydrophobicContact CE1-CG2 4.48Å; F37-T231 HydrophobicContact CZ-CG2 4.1Å; T231-G233 PolarHBondContact O-N 3.03Å; T231-K234 HydrophobicContact CG2-CB 4.13Å; T231-K234 HydrophobicContact CG2-CD 3.85Å; T231-K234 HydrophobicContact CG2-CG 4.21Å; T231-K234 PolarHBondContact O-N 2.9Å
232P90.8Very high97.1Very high89 Ų8946.2 Ų46.258%0.57827%0.273SS*.THydrogen-bonded Turntrans-51123.8-174.5-29.335.5000112.9K234P232-K234 PolarHBondContact O-N 2.62Å
233G92.3Very high97.1Very high94 Ų9445.1 Ų45.197%0.96927%0.268SS*.THydrogen-bonded Turntrans70.99.8179.100000115.6T231T231-G233 PolarHBondContact O-N 3.03Å
234K95.8Very high97.2Very high55 Ų5541.5 Ų41.524%0.23925%0.249CC..SBendtrans-126.6167.3-176-61.4-170.1175.4-165.70112.1E35 T231 P232 T236 L261E35-K234 IonicContact OE1-NZ 3.52Å; E35-K234 PolarHBondContact OE1-NZ 3.21Å; T231-K234 HydrophobicContact CG2-CB 4.13Å; T231-K234 HydrophobicContact CG2-CD 3.85Å; T231-K234 HydrophobicContact CG2-CG 4.21Å; T231-K234 PolarHBondContact O-N 2.9Å; P232-K234 PolarHBondContact O-N 2.62Å; K234-T236 PolarHBondContact O-N 3.4Å; K234-L261 HydrophobicContact CB-CG 4.2Å; K234-L261 HydrophobicContact CD-CG 4.17Å; K234-L261 WeakPolarHBondContact CD-O 3.34Å
235A97.1Very high97.2Very high26 Ų2641.1 Ų41.122%0.21525%0.247CC..  trans-61.4134178.300000111.5V237 Q260 L261A235-V237 PolarHBondContact O-N 2.77Å; A235-Q260 HydrophobicContact CB-CB 3.76Å; A235-L261 WeakPolarHBondContact O-CD1 3.31Å
236T98.1Very high97.2Very high67 Ų6736.4 Ų36.441%0.41123%0.231SC..  trans-65.2129.4168.9-560000109.5L229 D230 K234 A257L229-T236 WeakPolarHBondContact O-CA 3.09Å; D230-T236 WeakPolarHBondContact OD1-CB 3.45Å; D230-T236 WeakPolarHBondContact OD1-CG2 3.18Å; D230-T236 PolarHBondContact OD1-OG1 3.49Å; K234-T236 PolarHBondContact O-N 3.4Å; T236-A257 WeakPolarHBondContact O-CB 3.5Å
237V98.5Very high97.2Very high10 Ų1035.1 Ų35.16%0.06123%0.231CC..EExtended strand (participates in β ladder)trans-108.6154.6177.4-64.90000110.9S228 L229 A235 V239 V253 A257 F258 L261S228-V237 CarbonylContact C-O 3.55Å; S228-V237 VanDerWaalsContact CA-O 3.31Å; S228-V237 WeakPolarHBondContact CA-O 3.42Å; L229-V237 HydrophobicContact CB-CG2 4.14Å; L229-V237 PolarHBondContact N-O 3.14Å; L229-V237 PolarHBondContact O-N 3.31Å; A235-V237 PolarHBondContact O-N 2.77Å; V237-V239 HydrophobicContact CG2-CG1 4.2Å; V237-V253 HydrophobicContact CB-CG2 3.74Å; V237-V253 HydrophobicContact CG1-CG2 4.18Å; V237-V253 HydrophobicContact CG2-CG2 4.08Å; V237-A257 HydrophobicContact CG1-CB 3.98Å; V237-F258 HydrophobicContact CG1-CB 4.4Å; V237-L261 HydrophobicContact CG1-CB 4.2Å; V237-L261 HydrophobicContact CG1-CD1 3.78Å; V237-L261 HydrophobicContact CG2-CD1 4.3Å
238Q98.6Very high97.2Very high80 Ų8033.5 Ų33.537%0.37422%0.221SC..EExtended strand (participates in β ladder)trans-104.3134.6168.5-67.7-172.1-42.800109.8L208 L226 V227 V253 G254L208-Q238 HydrophobicContact CD1-CB 3.91Å; L208-Q238 WeakPolarHBondContact CD1-O 3.47Å; L226-Q238 HydrophobicContact CD1-CB 4.06Å; V227-Q238 WeakPolarHBondContact O-CA 3.33Å; Q238-V253 WeakPolarHBondContact O-CA 2.98Å; Q238-G254 PolarHBondContact O-N 2.68Å
239V98.6Very high97.2Very high5 Ų532.7 Ų32.73%0.0321%0.211CC..EExtended strand (participates in β ladder)trans-131.5155.2179.8-55.50000112.1A43 L226 V227 L229 V237 F252 V253A43-V239 HydrophobicContact CB-CG2 4.28Å; L226-V239 WeakPolarHBondContact CA-O 3.46Å; V227-V239 HydrophobicContact CG1-CG2 3.82Å; V227-V239 PolarHBondContact N-O 2.7Å; V227-V239 PolarHBondContact O-N 2.9Å; L229-V239 HydrophobicContact CD1-CB 4.45Å; L229-V239 HydrophobicContact CD1-CG1 4.06Å; L229-V239 HydrophobicContact CD1-CG2 3.49Å; L229-V239 VanDerWaalsContact CD1-CG2 3.49Å; L229-V239 HydrophobicContact CG-CG2 3.91Å; V237-V239 HydrophobicContact CG2-CG1 4.2Å; V239-F252 CarbonylContact C-O 3.57Å; V239-F252 VanDerWaalsContact CA-O 3.23Å; V239-F252 WeakPolarHBondContact CA-O 3.5Å; V239-V253 HydrophobicContact CG1-CB 3.94Å; V239-V253 HydrophobicContact CG1-CG2 3.77Å
240I98.6Very high97.3Very high0 Ų031.6 Ų31.60%021%0.205CC..EExtended strand (participates in β ladder)trans-127140160.3-175176.5000108L208 L211 Q212 I222 T224 L242 F252L208-I240 HydrophobicContact CD2-CG2 4.1Å; L211-I240 HydrophobicContact CD2-CG2 3.95Å; Q212-I240 HydrophobicContact CB-CD1 3.64Å; Q212-I240 HydrophobicContact CG-CD1 3.78Å; I222-I240 HydrophobicContact CD1-CD1 4.44Å; I222-I240 HydrophobicContact CG2-CD1 4.02Å; I222-I240 HydrophobicContact CG2-CG1 3.95Å; T224-I240 VanDerWaalsContact O-CG1 3.31Å; T224-I240 WeakPolarHBondContact O-CG1 3.39Å; I240-L242 HydrophobicContact CD1-CD2 3.79Å; I240-L242 HydrophobicContact CG1-CD2 3.96Å; I240-F252 HydrophobicContact CG2-CB 3.75Å; I240-F252 PolarHBondContact N-O 2.79Å; I240-F252 PolarHBondContact O-N 2.85Å
241I98.7Very high97.5Very high2 Ų227.8 Ų27.81%0.0119%0.186CC..EExtended strand (participates in β ladder)trans-115.9123.7176-55.4168.7000108.9A43 I222 L223 T224 I250A43-I241 HydrophobicContact CB-CD1 3.76Å; A43-I241 WeakPolarHBondContact O-CD1 3.44Å; I222-I241 CarbonylContact C-O 3.59Å; L223-I241 HydrophobicContact CB-CB 4.38Å; L223-I241 HydrophobicContact CB-CG2 4.05Å; L223-I241 HydrophobicContact CD1-CG2 4.08Å; L223-I241 PolarHBondContact N-O 2.93Å; T224-I241 PolarHBondContact N-O 3.15Å; T224-I241 PolarHBondContact O-N 3.48Å; I241-I250 CarbonylContact C-O 3.49Å; I241-I250 VanDerWaalsContact CA-O 3.29Å; I241-I250 WeakPolarHBondContact CA-O 3.27Å
242L98.7Very high97.7Very high0 Ų026.9 Ų26.90%018%0.181CC..EExtended strand (participates in β ladder)trans-105164176.5-49.4-179.2000110L158 L211 M215 T221 I222 I240 I250 F252L158-L242 HydrophobicContact CD2-CD1 3.84Å; L211-L242 HydrophobicContact CD1-CD1 4.39Å; L211-L242 HydrophobicContact CD2-CD1 4.36Å; L211-L242 HydrophobicContact CG-CD1 4.44Å; M215-L242 HydrophobicContact CB-CD2 4.4Å; M215-L242 HydrophobicContact CG-CD1 3.88Å; M215-L242 HydrophobicContact CG-CD2 3.84Å; M215-L242 HydrophobicContact SD-CD1 4.12Å; T221-L242 WeakPolarHBondContact O-CA 3.44Å; I222-L242 HydrophobicContact CB-CD2 4.34Å; I222-L242 HydrophobicContact CG1-CD2 3.89Å; I222-L242 HydrophobicContact CG2-CD2 4.22Å; I240-L242 HydrophobicContact CD1-CD2 3.79Å; I240-L242 HydrophobicContact CG1-CD2 3.96Å; L242-I250 HydrophobicContact CB-CB 4.35Å; L242-I250 PolarHBondContact N-O 3.44Å; L242-I250 PolarHBondContact O-N 2.83Å; L242-F252 HydrophobicContact CD1-CD2 4.13Å; L242-F252 HydrophobicContact CD1-CE2 3.94Å
243A98.7Very high98.1Very high6 Ų622.9 Ų22.95%0.0515%0.154CC..EExtended strand (participates in β ladder)trans-117137.2158.700000109.1Y153 T221 L223 H248Y153-A243 PolarHBondContact OH-O 2.89Å; Y153-A243 VanDerWaalsContact OH-O 3.09Å; T221-A243 HydrophobicContact CG2-CB 3.74Å; T221-A243 PolarHBondContact O-N 2.99Å; L223-A243 HydrophobicContact CD1-CB 3.95Å; L223-A243 HydrophobicContact CD2-CB 4.16Å; L223-A243 HydrophobicContact CG-CB 3.93Å; A243-H248 WeakPolarHBondContact CA-O 3.33Å
244D98.7Very high98.4Very high4 Ų418.4 Ų18.42%0.02111%0.108CC..  trans-73.6177.2172.4100.3-27.6000111.3Y153 W154 D246 G247 H248 I250Y153-D244 HydrophobicContact CD1-CB 4.03Å; Y153-D244 HydrophobicContact CE1-CB 3.73Å; W154-D244 HydrophobicContact CZ2-CB 4.13Å; W154-D244 PolarHBondContact NE1-OD2 2.85Å; D244-D246 PolarHBondContact O-N 3.17Å; D244-D246 WeakPolarHBondContact OD1-CA 3.16Å; D244-D246 PolarHBondContact OD1-N 2.64Å; D244-G247 PolarHBondContact O-N 3.39Å; D244-G247 PolarHBondContact OD1-N 3.38Å; D244-G247 VanDerWaalsContact OD1-N 3.08Å; D244-H248 HydrophobicContact CB-CB 4.4Å; D244-H248 PolarHBondContact N-O 3.38Å; D244-H248 IonicContact OD1-CD2 3.86Å; D244-H248 PolarHBondContact OD1-CD2 2.82Å; D244-H248 IonicContact OD1-CG 3.85Å; D244-H248 PolarHBondContact OD1-N 2.85Å; D244-H248 IonicContact OD2-CD2 2.89Å; D244-I250 HydrophobicContact CB-CD1 3.93Å
245P98.5Very high98.5Very high16 Ų1616.9 Ų16.910%0.10410%0.103CC..THydrogen-bonded Turntrans-53.4-25.1-179.4-35.443.3000116.2R149 Y153R149-P245 HydrophobicContact CG-CB 3.87Å; R149-P245 HydrophobicContact CG-CG 4.02Å; R149-P245 PolarHBondContact NH1-O 3.07Å; Y153-P245 HydrophobicContact CD2-CG 3.97Å; Y153-P245 VanDerWaalsContact CG-CD 3.46Å; Y153-P245 HydrophobicContact CG-CG 3.82Å
246D98.6Very high98.6Very high19 Ų1920.1 Ų20.110%0.10211%0.114CC..THydrogen-bonded Turntrans-103.3-2.9-177.8-77.1-58.4000112.9T144 S145 S150 I190 H192 D244T144-D246 WeakPolarHBondContact CA-OD2 3.26Å; T144-D246 WeakPolarHBondContact CB-OD2 3.38Å; T144-D246 PolarHBondContact OG1-OD2 2.93Å; S145-D246 WeakPolarHBondContact CB-OD1 3.45Å; S145-D246 PolarHBondContact N-OD1 2.92Å; S145-D246 VanDerWaalsContact N-OD1 3.08Å; S145-D246 PolarHBondContact N-OD2 3.02Å; S145-D246 VanDerWaalsContact N-OD2 3.12Å; S145-D246 PolarHBondContact OG-OD1 2.82Å; S150-D246 PolarHBondContact OG-OD2 2.81Å; I190-D246 HydrophobicContact CB-CB 4.28Å; I190-D246 HydrophobicContact CG1-CB 3.67Å; H192-D246 PolarHBondContact NE2-O 2.85Å; D244-D246 PolarHBondContact O-N 3.17Å; D244-D246 WeakPolarHBondContact OD1-CA 3.16Å; D244-D246 PolarHBondContact OD1-N 2.64Å
247G98.4Very high98.6Very high30 Ų3018 Ų1831%0.30910%0.102SC..  trans97.53.3178.400000114.6H192 D244 E249H192-G247 VanDerWaalsContact NE2-C 3.28Å; H192-G247 WeakPolarHBondContact NE2-CA 3.44Å; H192-G247 PolarHBondContact NE2-O 2.94Å; D244-G247 PolarHBondContact O-N 3.39Å; D244-G247 PolarHBondContact OD1-N 3.38Å; D244-G247 VanDerWaalsContact OD1-N 3.08Å; G247-E249 PolarHBondContact O-N 3.5Å
248H98.8Very high98.6Very high9 Ų918 Ų184%0.04210%0.102CC..  trans-63.3127.5175.8-66.4-76.5000110.3L142 A143 H192 A243 D244L142-H248 HydrophobicContact CD1-CB 4.34Å; A143-H248 PolarHBondContact O-NE2 3.03Å; H192-H248 AromaticContact CE1-ND1 3.78Å; A243-H248 WeakPolarHBondContact CA-O 3.33Å; D244-H248 HydrophobicContact CB-CB 4.4Å; D244-H248 PolarHBondContact N-O 3.38Å; D244-H248 IonicContact OD1-CD2 3.86Å; D244-H248 PolarHBondContact OD1-CD2 2.82Å; D244-H248 IonicContact OD1-CG 3.85Å; D244-H248 PolarHBondContact OD1-N 2.85Å; D244-H248 IonicContact OD2-CD2 2.89Å
249E98.7Very high98.6Very high36 Ų3617.9 Ų17.917%0.16810%0.098CC..EExtended strand (participates in β ladder)trans-77.2136-179.4-58.3-165.2159.500111.5F196 R198 I199 L223 G247F196-E249 HydrophobicContact CE2-CG 4.49Å; R198-E249 WeakPolarHBondContact CA-O 3.34Å; R198-E249 HydrophobicContact CB-CB 4Å; R198-E249 HydrophobicContact CG-CB 3.72Å; R198-E249 WeakPolarHBondContact CG-O 3.4Å; R198-E249 IonicContact CZ-OE2 2.7Å; R198-E249 IonicContact NE-OE2 2.68Å; R198-E249 PolarHBondContact NE-OE2 2.98Å; R198-E249 IonicContact NH2-OE1 3.23Å; R198-E249 IonicContact NH2-OE2 2.77Å; R198-E249 PolarHBondContact NH2-OE2 3.09Å; I199-E249 PolarHBondContact N-O 3.22Å; I199-E249 VanDerWaalsContact N-O 3.07Å; L223-E249 HydrophobicContact CD1-CB 4.32Å; L223-E249 HydrophobicContact CD1-CG 3.65Å; G247-E249 PolarHBondContact O-N 3.5Å
250I98.8Very high98.6Very high0 Ų024 Ų240%013%0.126CC..EExtended strand (participates in β ladder)trans-130.1116.4-178.3-45.5168.6000109.7Y153 W154 L158 I199 F201 I241 L242 D244 F252Y153-I250 HydrophobicContact CE1-CD1 3.74Å; W154-I250 HydrophobicContact CH2-CD1 3.24Å; W154-I250 HydrophobicContact CH2-CG1 3.56Å; W154-I250 HydrophobicContact CH2-CG2 4.21Å; W154-I250 HydrophobicContact CZ2-CD1 3.38Å; W154-I250 HydrophobicContact CZ2-CG1 3.87Å; W154-I250 HydrophobicContact CZ3-CD1 3.87Å; W154-I250 HydrophobicContact CZ3-CG1 4.46Å; W154-I250 HydrophobicContact CZ3-CG2 4.48Å; L158-I250 HydrophobicContact CD1-CD1 3.68Å; I199-I250 HydrophobicContact CG2-CB 4.5Å; I199-I250 HydrophobicContact CG2-CG1 4.23Å; I199-I250 HydrophobicContact CG2-CG2 4.2Å; I199-I250 CarbonylContact O-C 3.55Å; I199-I250 WeakPolarHBondContact O-CA 3.12Å; F201-I250 HydrophobicContact CD2-CG2 3.74Å; F201-I250 HydrophobicContact CE2-CG2 3.79Å; I241-I250 CarbonylContact C-O 3.49Å; I241-I250 VanDerWaalsContact CA-O 3.29Å; I241-I250 WeakPolarHBondContact CA-O 3.27Å; L242-I250 HydrophobicContact CB-CB 4.35Å; L242-I250 PolarHBondContact N-O 3.44Å; L242-I250 PolarHBondContact O-N 2.83Å; D244-I250 HydrophobicContact CB-CD1 3.93Å; I250-F252 HydrophobicContact CB-CE2 4.43Å; I250-F252 HydrophobicContact CG2-CD2 3.93Å; I250-F252 HydrophobicContact CG2-CE2 3.45Å; I250-F252 VanDerWaalsContact CG2-CE2 3.45Å; I250-F252 HydrophobicContact CG2-CZ 4.21Å
251C98.7Very high98.6Very high17 Ų1724.3 Ų24.312%0.11513%0.128CC..EExtended strand (participates in β ladder)trans-92128.4172-173.80000110.5R198 I199 A200 F201R198-C251 HydrophobicContact CG-CB 4.37Å; I199-C251 PolarHBondContact O-N 3.25Å; A200-C251 CarbonylContact C-O 3.56Å; A200-C251 WeakPolarHBondContact CA-O 3.26Å; A200-C251 HydrophobicContact CB-CB 4.04Å; F201-C251 PolarHBondContact N-O 3.31Å
252F98.8Very high98.6Very high0 Ų024.3 Ų24.30%013%0.128CC..EExtended strand (participates in β ladder)trans-109.9125.8161.7-73.2-96.2000109.5M1 T4 L158 F201 L208 L211 V239 I240 L242 I250M1-F252 HydrophobicContact SD-CE1 4.48Å; T4-F252 HydrophobicContact CG2-CD1 4.49Å; T4-F252 HydrophobicContact CG2-CE1 4.03Å; L158-F252 HydrophobicContact CD1-CE2 4.2Å; L158-F252 HydrophobicContact CD1-CZ 4.15Å; L158-F252 HydrophobicContact CD2-CE2 4.01Å; L158-F252 HydrophobicContact CD2-CZ 4Å; F201-F252 HydrophobicContact CB-CD1 3.86Å; F201-F252 HydrophobicContact CB-CE1 3.83Å; F201-F252 HydrophobicContact CD2-CE1 4.26Å; F201-F252 HydrophobicContact CD2-CE2 4.47Å; F201-F252 HydrophobicContact CD2-CZ 4.1Å; F201-F252 HydrophobicContact CG-CE1 4.25Å; F201-F252 CarbonylContact O-C 3.47Å; F201-F252 VanDerWaalsContact O-CA 3.3Å; F201-F252 WeakPolarHBondContact O-CA 3.19Å; L208-F252 HydrophobicContact CD2-CB 3.87Å; L211-F252 HydrophobicContact CD2-CB 3.8Å; L211-F252 HydrophobicContact CD2-CD1 3.88Å; L211-F252 HydrophobicContact CD2-CD2 3.55Å; L211-F252 HydrophobicContact CD2-CE1 4.31Å; L211-F252 HydrophobicContact CD2-CE2 4.01Å; L211-F252 HydrophobicContact CD2-CG 3.46Å; L211-F252 VanDerWaalsContact CD2-CG 3.46Å; L211-F252 HydrophobicContact CD2-CZ 4.37Å; V239-F252 CarbonylContact C-O 3.57Å; V239-F252 VanDerWaalsContact CA-O 3.23Å; V239-F252 WeakPolarHBondContact CA-O 3.5Å; I240-F252 HydrophobicContact CG2-CB 3.75Å; I240-F252 PolarHBondContact N-O 2.79Å; I240-F252 PolarHBondContact O-N 2.85Å; L242-F252 HydrophobicContact CD1-CD2 4.13Å; L242-F252 HydrophobicContact CD1-CE2 3.94Å; I250-F252 HydrophobicContact CB-CE2 4.43Å; I250-F252 HydrophobicContact CG2-CD2 3.93Å; I250-F252 HydrophobicContact CG2-CE2 3.45Å; I250-F252 VanDerWaalsContact CG2-CE2 3.45Å; I250-F252 HydrophobicContact CG2-CZ 4.21Å
253V98.7Very high98.6Very high4 Ų429.5 Ų29.52%0.02415%0.152CC..EExtended strand (participates in β ladder)trans-117.2149.3179.765.60000111.1L7 F201 A202 C203 V237 Q238 V239 D255 F258L7-V253 HydrophobicContact CD1-CG1 3.51Å; F201-V253 PolarHBondContact O-N 3.04Å; A202-V253 WeakPolarHBondContact CA-O 3.26Å; A202-V253 HydrophobicContact CB-CG1 4.08Å; C203-V253 PolarHBondContact N-O 2.99Å; V237-V253 HydrophobicContact CB-CG2 3.74Å; V237-V253 HydrophobicContact CG1-CG2 4.18Å; V237-V253 HydrophobicContact CG2-CG2 4.08Å; Q238-V253 WeakPolarHBondContact O-CA 2.98Å; V239-V253 HydrophobicContact CG1-CB 3.94Å; V239-V253 HydrophobicContact CG1-CG2 3.77Å; V253-D255 PolarHBondContact O-N 2.87Å; V253-F258 HydrophobicContact CB-CD2 4.47Å; V253-F258 HydrophobicContact CG1-CB 4.01Å; V253-F258 HydrophobicContact CG1-CD1 4.49Å; V253-F258 HydrophobicContact CG1-CD2 3.77Å; V253-F258 HydrophobicContact CG1-CE2 4.4Å; V253-F258 HydrophobicContact CG1-CG 3.81Å; V253-F258 HydrophobicContact CG2-CB 3.99Å; V253-F258 HydrophobicContact CG2-CD2 3.97Å; V253-F258 HydrophobicContact CG2-CG 4.31Å
254G98.5Very high98.6Very high0 Ų032.4 Ų32.40%017%0.169CC..EExtended strand (participates in β ladder)trans-67.4116.2172.300000111.7C203 S205 Q238 E256 F258C203-G254 CarbonylContact O-C 3.55Å; C203-G254 WeakPolarHBondContact O-CA 3.39Å; S205-G254 WeakPolarHBondContact OG-CA 3.23Å; Q238-G254 PolarHBondContact O-N 2.68Å; G254-E256 VanDerWaalsContact C-N 3.31Å; G254-E256 PolarHBondContact O-N 3.49Å; G254-F258 VanDerWaalsContact O-CB 3.29Å; G254-F258 WeakPolarHBondContact O-CB 3.3Å; G254-F258 PolarHBondContact O-N 3.18Å
255D98.5Very high98.5Very high24 Ų2434.2 Ų34.213%0.12818%0.179CC..Hα-helixtrans-60-37.9-171.6-165.948.2000112.6R5 A202 C203 V253 A257 F258 R259R5-D255 IonicContact CZ-OD1 2.85Å; R5-D255 IonicContact NE-OD1 2.66Å; R5-D255 IonicContact NH2-OD1 3.12Å; R5-D255 PolarHBondContact NH2-OD1 2.94Å; A202-D255 HydrophobicContact CB-CB 3.9Å; A202-D255 WeakPolarHBondContact CB-OD1 2.9Å; C203-D255 PolarHBondContact O-N 3.03Å; V253-D255 PolarHBondContact O-N 2.87Å; D255-A257 PolarHBondContact O-N 3.2Å; D255-F258 PolarHBondContact O-N 3.4Å; D255-R259 WeakPolarHBondContact O-CG 3.29Å; D255-R259 PolarHBondContact O-N 2.59Å; D255-R259 IonicContact OD1-CZ 3.95Å; D255-R259 IonicContact OD1-NE 3.93Å; D255-R259 IonicContact OD1-NH2 3.38Å; D255-R259 IonicContact OD2-CZ 3.74Å; D255-R259 IonicContact OD2-NE 3.81Å; D255-R259 PolarHBondContact OD2-NE 3.39Å; D255-R259 IonicContact OD2-NH2 2.75Å; D255-R259 PolarHBondContact OD2-NH2 3.49Å
256E98.2Very high98.5Very high94 Ų9439.4 Ų39.444%0.43921%0.213SC..Hα-helixtrans-64.5-44.8-172.5-59.186.7165.200112.6S205 G254 Q260S205-E256 VanDerWaalsContact CB-OE2 3.25Å; S205-E256 WeakPolarHBondContact CB-OE2 3.48Å; S205-E256 PolarHBondContact N-OE1 3.06Å; S205-E256 PolarHBondContact N-OE2 3.34Å; S205-E256 PolarHBondContact OG-OE2 3.39Å; G254-E256 VanDerWaalsContact C-N 3.31Å; G254-E256 PolarHBondContact O-N 3.49Å; E256-Q260 PolarHBondContact O-NE2 3.12Å
257A98.4Very high98.5Very high21 Ų2144.4 Ų44.417%0.17424%0.235CC..Hα-helixtrans-79.5-34.4175.300000111.3T236 V237 D255 R259 Q260 L261T236-A257 WeakPolarHBondContact O-CB 3.5Å; V237-A257 HydrophobicContact CG1-CB 3.98Å; D255-A257 PolarHBondContact O-N 3.2Å; A257-R259 VanDerWaalsContact C-N 3.34Å; A257-R259 PolarHBondContact O-N 3.05Å; A257-Q260 WeakPolarHBondContact O-CB 3.19Å; A257-Q260 PolarHBondContact O-N 3.35Å; A257-Q260 VanDerWaalsContact O-N 3.12Å; A257-L261 PolarHBondContact O-N 3.21Å
258F98.6Very high98.4Very high10 Ų1043 Ų434%0.04422%0.22CC..Hα-helixtrans-60.8-43.4179.1-174.7-98.8000111.8L7 E63 V237 V253 G254 D255 Q260 L261 S262L7-F258 HydrophobicContact CD1-CD1 4.03Å; L7-F258 HydrophobicContact CD1-CE1 3.68Å; L7-F258 HydrophobicContact CD1-CE2 4.18Å; L7-F258 HydrophobicContact CD1-CG 4.43Å; L7-F258 HydrophobicContact CD1-CZ 3.76Å; L7-F258 HydrophobicContact CD2-CD1 4.15Å; L7-F258 HydrophobicContact CD2-CE1 3.71Å; L7-F258 HydrophobicContact CD2-CZ 4.45Å; L7-F258 HydrophobicContact CG-CE1 4.22Å; E63-F258 HydrophobicContact CB-CE1 4.35Å; E63-F258 WeakPolarHBondContact OE2-CZ 3.41Å; V237-F258 HydrophobicContact CG1-CB 4.4Å; V253-F258 HydrophobicContact CB-CD2 4.47Å; V253-F258 HydrophobicContact CG1-CB 4.01Å; V253-F258 HydrophobicContact CG1-CD1 4.49Å; V253-F258 HydrophobicContact CG1-CD2 3.77Å; V253-F258 HydrophobicContact CG1-CE2 4.4Å; V253-F258 HydrophobicContact CG1-CG 3.81Å; V253-F258 HydrophobicContact CG2-CB 3.99Å; V253-F258 HydrophobicContact CG2-CD2 3.97Å; V253-F258 HydrophobicContact CG2-CG 4.31Å; G254-F258 VanDerWaalsContact O-CB 3.29Å; G254-F258 WeakPolarHBondContact O-CB 3.3Å; G254-F258 PolarHBondContact O-N 3.18Å; D255-F258 PolarHBondContact O-N 3.4Å; F258-Q260 PolarHBondContact O-N 2.8Å; F258-L261 HydrophobicContact CD2-CD2 4.44Å; F258-L261 HydrophobicContact CE2-CD2 4.29Å; F258-L261 CarbonylContact O-C 3.54Å; F258-L261 WeakPolarHBondContact O-CB 3.4Å; F258-L261 PolarHBondContact O-N 2.89Å; F258-S262 WeakPolarHBondContact O-CB 3.48Å; F258-S262 PolarHBondContact O-N 3.4Å; F258-S262 PolarHBondContact O-OG 2.84Å
259R98.5Very high98.4Very high79 Ų7945.2 Ų45.230%0.29823%0.233SC..Hα-helixtrans-56.7-37.2175.1-73.7-179.9-173.6-75.3-5.6112.7R5 D64 D255 A257 Q263R5-R259 VanDerWaalsContact NE-NH2 3.16Å; D64-R259 VanDerWaalsContact CG-NH1 3.29Å; D64-R259 PolarHBondContact O-NH1 3.24Å; D64-R259 IonicContact OD2-CZ 3.3Å; D64-R259 IonicContact OD2-NH1 3.47Å; D64-R259 PolarHBondContact OD2-NH1 2.89Å; D255-R259 WeakPolarHBondContact O-CG 3.29Å; D255-R259 PolarHBondContact O-N 2.59Å; D255-R259 IonicContact OD1-CZ 3.95Å; D255-R259 IonicContact OD1-NE 3.93Å; D255-R259 IonicContact OD1-NH2 3.38Å; D255-R259 IonicContact OD2-CZ 3.74Å; D255-R259 IonicContact OD2-NE 3.81Å; D255-R259 PolarHBondContact OD2-NE 3.39Å; D255-R259 IonicContact OD2-NH2 2.75Å; D255-R259 PolarHBondContact OD2-NH2 3.49Å; A257-R259 VanDerWaalsContact C-N 3.34Å; A257-R259 PolarHBondContact O-N 3.05Å; R259-Q263 PolarHBondContact O-NE2 3.15Å
260Q98.5Very high98.4Very high133 Ų13346.5 Ų46.562%0.62125%0.246SC*.Hα-helixtrans-70.5-38.8176.6-63.6171.649.800111.5A235 E256 A257 F258A235-Q260 HydrophobicContact CB-CB 3.76Å; E256-Q260 PolarHBondContact O-NE2 3.12Å; A257-Q260 WeakPolarHBondContact O-CB 3.19Å; A257-Q260 PolarHBondContact O-N 3.35Å; A257-Q260 VanDerWaalsContact O-N 3.12Å; F258-Q260 PolarHBondContact O-N 2.8Å
261L98.3Very high98.3Very high7 Ų750 Ų504%0.03726%0.264CS..Hα-helixtrans-68.6-39.8177.3177154.9000112.5K234 A235 V237 A257 F258 Q263K234-L261 HydrophobicContact CB-CG 4.2Å; K234-L261 HydrophobicContact CD-CG 4.17Å; K234-L261 WeakPolarHBondContact CD-O 3.34Å; A235-L261 WeakPolarHBondContact O-CD1 3.31Å; V237-L261 HydrophobicContact CG1-CB 4.2Å; V237-L261 HydrophobicContact CG1-CD1 3.78Å; V237-L261 HydrophobicContact CG2-CD1 4.3Å; A257-L261 PolarHBondContact O-N 3.21Å; F258-L261 HydrophobicContact CD2-CD2 4.44Å; F258-L261 HydrophobicContact CE2-CD2 4.29Å; F258-L261 CarbonylContact O-C 3.54Å; F258-L261 WeakPolarHBondContact O-CB 3.4Å; F258-L261 PolarHBondContact O-N 2.89Å; L261-Q263 VanDerWaalsContact C-N 3.26Å; L261-Q263 PolarHBondContact O-N 3.39Å
262S98.4Very high98.3Very high1 Ų149.3 Ų49.31%0.00726%0.259CS..THydrogen-bonded Turntrans-86.712.4-168.968.20000114.5D64 F258 V264D64-S262 PolarHBondContact OD1-OG 2.9Å; F258-S262 WeakPolarHBondContact O-CB 3.48Å; F258-S262 PolarHBondContact O-N 3.4Å; F258-S262 PolarHBondContact O-OG 2.84Å; S262-V264 PolarHBondContact O-N 2.99Å
263Q98.5Very high98.3Very high110 Ų11053 Ų5351%0.51428%0.277SS..  trans-59.3137.9175.7-65.4-58.5-56.400110.4R259 L261 D265R259-Q263 PolarHBondContact O-NE2 3.15Å; L261-Q263 VanDerWaalsContact C-N 3.26Å; L261-Q263 PolarHBondContact O-N 3.39Å; Q263-D265 PolarHBondContact O-N 3.48Å
264V98.6Very high98.2Very high66 Ų6656.3 Ų56.340%0.430%0.3SS..  trans-65125.6178.5177.50000108.9L32 P62 S262L32-V264 HydrophobicContact CB-CG2 4.45Å; L32-V264 HydrophobicContact CD2-CG2 4.22Å; L32-V264 CarbonylContact O-C 3.59Å; L32-V264 WeakPolarHBondContact O-CA 3.37Å; P62-V264 HydrophobicContact CB-CG2 4.02Å; P62-V264 HydrophobicContact CG-CG2 4.1Å; S262-V264 PolarHBondContact O-N 2.99Å
265D98.3Very high98.1Very high42 Ų4257 Ų5723%0.22531%0.305CS..  trans-95.4115.4175.6176.62.4000109.5L32 Q263 Q267 A268L32-D265 PolarHBondContact O-N 3.43Å; Q263-D265 PolarHBondContact O-N 3.48Å; D265-Q267 PolarHBondContact O-N 3.27Å; D265-Q267 VanDerWaalsContact O-N 3.12Å; D265-Q267 WeakPolarHBondContact OD1-CB 3.46Å; D265-Q267 PolarHBondContact OD1-N 2.77Å; D265-A268 HydrophobicContact CB-CB 4.11Å; D265-A268 WeakPolarHBondContact O-CB 3.47Å; D265-A268 PolarHBondContact O-N 3.13Å
266P97.7Very high98Very high126 Ų12656.6 Ų56.682%0.81830%0.303SS*.THydrogen-bonded Turntrans-63-17.817927.5-35.2000113.4
267Q97.9Very high97.9Very high123 Ų12355.8 Ų55.858%0.57531%0.312SS*.THydrogen-bonded Turntrans-92-5.4176.8-60.2-173.1-28.900113D265 D269 S270 L271D265-Q267 PolarHBondContact O-N 3.27Å; D265-Q267 VanDerWaalsContact O-N 3.12Å; D265-Q267 WeakPolarHBondContact OD1-CB 3.46Å; D265-Q267 PolarHBondContact OD1-N 2.77Å; Q267-D269 VanDerWaalsContact C-N 3.3Å; Q267-D269 PolarHBondContact O-N 3.39Å; Q267-D269 VanDerWaalsContact O-N 3.17Å; Q267-S270 PolarHBondContact O-N 2.8Å; Q267-S270 PolarHBondContact O-OG 3.21Å; Q267-L271 HydrophobicContact CB-CD1 4.3Å; Q267-L271 HydrophobicContact CB-CG 4.35Å; Q267-L271 WeakPolarHBondContact O-CG 3.32Å; Q267-L271 PolarHBondContact O-N 2.77Å
268A98.2Very high97.7Very high0 Ų059.1 Ų59.10%034%0.335CS..Hα-helixtrans-54.6-42.3-170.700000114V31 R33 D265 L271 L272V31-A268 HydrophobicContact CG1-CB 3.7Å; R33-A268 VanDerWaalsContact CA-CB 3.49Å; D265-A268 HydrophobicContact CB-CB 4.11Å; D265-A268 WeakPolarHBondContact O-CB 3.47Å; D265-A268 PolarHBondContact O-N 3.13Å; A268-L271 PolarHBondContact O-N 2.86Å; A268-L272 WeakPolarHBondContact O-CB 3.5Å; A268-L272 PolarHBondContact O-N 3.44Å
269D97.6Very high97.5Very high56 Ų5660.3 Ų60.330%0.29934%0.341SS..Hα-helixtrans-64.5-44.1178.3-162.961.7000111.3K24 V31 Q267 L272 Q273K24-D269 WeakPolarHBondContact CE-OD1 3.23Å; K24-D269 IonicContact NZ-OD1 3.02Å; K24-D269 PolarHBondContact NZ-OD1 3.48Å; K24-D269 IonicContact NZ-OD2 3.99Å; K24-D269 PolarHBondContact NZ-OD2 2.55Å; V31-D269 HydrophobicContact CB-CB 4.41Å; V31-D269 WeakPolarHBondContact CG2-OD1 3.45Å; Q267-D269 VanDerWaalsContact C-N 3.3Å; Q267-D269 PolarHBondContact O-N 3.39Å; Q267-D269 VanDerWaalsContact O-N 3.17Å; D269-L272 PolarHBondContact O-N 3.41Å; D269-Q273 VanDerWaalsContact O-CG 3.3Å; D269-Q273 WeakPolarHBondContact O-CG 3.32Å; D269-Q273 PolarHBondContact O-N 3.37Å
270S98.2Very high97.1Very high64 Ų6462.1 Ų62.145%0.44835%0.351SS..Hα-helixtrans-65.2-40.217867.70000112.4Q267 Q273 S274Q267-S270 PolarHBondContact O-N 2.8Å; Q267-S270 PolarHBondContact O-OG 3.21Å; S270-Q273 PolarHBondContact O-N 3.23Å; S270-S274 PolarHBondContact O-N 3.04Å; S270-S274 PolarHBondContact O-OG 2.9Å
271L98Very high96.6Very high72 Ų7256.3 Ų56.338%0.37733%0.325SS..Hα-helixtrans-61.1-46.6175.9-69.4171.9000111.1Q267 A268 S274 A275Q267-L271 HydrophobicContact CB-CD1 4.3Å; Q267-L271 HydrophobicContact CB-CG 4.35Å; Q267-L271 WeakPolarHBondContact O-CG 3.32Å; Q267-L271 PolarHBondContact O-N 2.77Å; A268-L271 PolarHBondContact O-N 2.86Å; L271-S274 PolarHBondContact O-N 2.84Å; L271-A275 WeakPolarHBondContact O-CB 3.39Å; L271-A275 PolarHBondContact O-N 2.77Å
272L98.1Very high96Very high4 Ų459.7 Ų59.72%0.02134%0.344CS..Hα-helixtrans-60.3-46.8175.5174.663.5000111.6I20 V31 H34 T56 A268 D269 S274 A275 I276I20-L272 HydrophobicContact CB-CD2 4.37Å; I20-L272 HydrophobicContact CD1-CD2 3.62Å; I20-L272 HydrophobicContact CG1-CD2 3.66Å; V31-L272 HydrophobicContact CG2-CD2 3.91Å; H34-L272 HydrophobicContact CB-CB 4.26Å; T56-L272 HydrophobicContact CG2-CD2 3.92Å; A268-L272 WeakPolarHBondContact O-CB 3.5Å; A268-L272 PolarHBondContact O-N 3.44Å; D269-L272 PolarHBondContact O-N 3.41Å; L272-S274 VanDerWaalsContact C-N 3.35Å; L272-S274 PolarHBondContact O-N 3.31Å; L272-A275 PolarHBondContact O-N 3.47Å; L272-I276 HydrophobicContact CD1-CD1 3.84Å; L272-I276 HydrophobicContact CD1-CG1 4.08Å; L272-I276 HydrophobicContact CG-CD1 3.85Å; L272-I276 HydrophobicContact CG-CG1 4.46Å; L272-I276 VanDerWaalsContact O-CG1 3.3Å; L272-I276 WeakPolarHBondContact O-CG1 3.38Å; L272-I276 PolarHBondContact O-N 2.8Å
273Q97.9Very high95.6Very high77 Ų7764.2 Ų64.236%0.3637%0.365SS..Hα-helixtrans-61.9-42.2179.3-68.2-54.4-47.800111.8D269 S270 I276 A277D269-Q273 VanDerWaalsContact O-CG 3.3Å; D269-Q273 WeakPolarHBondContact O-CG 3.32Å; D269-Q273 PolarHBondContact O-N 3.37Å; S270-Q273 PolarHBondContact O-N 3.23Å; Q273-I276 PolarHBondContact O-N 2.83Å; Q273-A277 WeakPolarHBondContact O-CB 3.25Å; Q273-A277 PolarHBondContact O-N 2.93Å
274S97.9Very high95.1Very high73 Ų7365 Ų6551%0.5136%0.363SS..Hα-helixtrans-63.1-40.1174.5-65.60000112.6S270 L271 L272 A277 S278S270-S274 PolarHBondContact O-N 3.04Å; S270-S274 PolarHBondContact O-OG 2.9Å; L271-S274 PolarHBondContact O-N 2.84Å; L272-S274 VanDerWaalsContact C-N 3.35Å; L272-S274 PolarHBondContact O-N 3.31Å; S274-A277 PolarHBondContact O-N 2.93Å; S274-S278 WeakPolarHBondContact O-CB 3.42Å; S274-S278 PolarHBondContact O-N 3.47Å; S274-S278 PolarHBondContact O-OG 2.84Å
275A97Very high94.6Very high14 Ų1462.2 Ų62.212%0.11635%0.346CS..Hα-helixtrans-68.3-34.3177.600000112.7R16 E36 L271 L272 D279R16-A275 PolarHBondContact NH2-O 3.08Å; E36-A275 HydrophobicContact CG-CB 4.39Å; E36-A275 WeakPolarHBondContact OE1-CB 3.31Å; L271-A275 WeakPolarHBondContact O-CB 3.39Å; L271-A275 PolarHBondContact O-N 2.77Å; L272-A275 PolarHBondContact O-N 3.47Å; A275-D279 PolarHBondContact O-N 3.27Å
276I96.3Very high94Very high16 Ų1666.5 Ų66.58%0.08237%0.368CS..Hα-helixtrans-70-46172.8-67.2168.2000110.6R16 N17 I20 L272 Q273 S278 D279R16-I276 HydrophobicContact CB-CD1 3.91Å; R16-I276 HydrophobicContact CB-CG1 3.84Å; N17-I276 VanDerWaalsContact OD1-CG2 3.27Å; N17-I276 WeakPolarHBondContact OD1-CG2 3.47Å; I20-I276 HydrophobicContact CG2-CD1 4.35Å; L272-I276 HydrophobicContact CD1-CD1 3.84Å; L272-I276 HydrophobicContact CD1-CG1 4.08Å; L272-I276 HydrophobicContact CG-CD1 3.85Å; L272-I276 HydrophobicContact CG-CG1 4.46Å; L272-I276 VanDerWaalsContact O-CG1 3.3Å; L272-I276 WeakPolarHBondContact O-CG1 3.38Å; L272-I276 PolarHBondContact O-N 2.8Å; Q273-I276 PolarHBondContact O-N 2.83Å; I276-S278 PolarHBondContact O-N 2.99Å; I276-D279 VanDerWaalsContact O-CB 3.26Å; I276-D279 WeakPolarHBondContact O-CB 3.19Å; I276-D279 PolarHBondContact O-N 2.91Å
277A95.7Very high93.5Very high77 Ų7768.4 Ų68.464%0.63636%0.364SS*.Hα-helixtrans-62.4-30.5179.900000113Q273 S274 D279Q273-A277 WeakPolarHBondContact O-CB 3.25Å; Q273-A277 PolarHBondContact O-N 2.93Å; S274-A277 PolarHBondContact O-N 2.93Å; A277-D279 VanDerWaalsContact C-N 3.33Å
278S94.5Very high92.9Very high92 Ų9268 Ų6864%0.64336%0.362SS*.THydrogen-bonded Turntrans-84.3-6.2177.8-550000113.5S274 I276 K280S274-S278 WeakPolarHBondContact O-CB 3.42Å; S274-S278 PolarHBondContact O-N 3.47Å; S274-S278 PolarHBondContact O-OG 2.84Å; I276-S278 PolarHBondContact O-N 2.99Å; S278-K280 PolarHBondContact O-N 2.69Å
279D93Very high92Very high34 Ų3471.6 Ų71.618%0.18240%0.399CS..  trans-80121-176-164.7-8.5000112.3R16 Y73 Y75 A275 I276 A277 S281R16-D279 IonicContact CZ-OD2 3.8Å; R16-D279 IonicContact NE-OD2 3.66Å; R16-D279 VanDerWaalsContact NH2-CG 3.26Å; R16-D279 IonicContact NH2-OD2 3.29Å; R16-D279 PolarHBondContact NH2-OD2 3.24Å; Y73-D279 WeakPolarHBondContact CE1-OD2 3.44Å; Y73-D279 PolarHBondContact OH-OD2 2.69Å; Y75-D279 HydrophobicContact CE1-CB 4.49Å; A275-D279 PolarHBondContact O-N 3.27Å; I276-D279 VanDerWaalsContact O-CB 3.26Å; I276-D279 WeakPolarHBondContact O-CB 3.19Å; I276-D279 PolarHBondContact O-N 2.91Å; A277-D279 VanDerWaalsContact C-N 3.33Å; D279-S281 WeakPolarHBondContact OD1-CB 3.44Å; D279-S281 PolarHBondContact OD1-N 3.17Å; D279-S281 PolarHBondContact OD1-OG 3.02Å
280K90.5Very high91.1Very high117 Ų11770 Ų7051%0.50940%0.396SS..  trans-105.513.9179.5-57.1-51.1-163.3170.50112.8S278 D282 E283 W284S278-K280 PolarHBondContact O-N 2.69Å; K280-D282 VanDerWaalsContact C-N 3.32Å; K280-D282 PolarHBondContact O-N 3.3Å; K280-E283 VanDerWaalsContact CD-OE1 3.3Å; K280-E283 WeakPolarHBondContact CD-OE1 3.5Å; K280-E283 WeakPolarHBondContact CE-OE1 3.44Å; K280-E283 IonicContact NZ-OE1 3.6Å; K280-E283 PolarHBondContact NZ-OE1 2.98Å; K280-E283 PolarHBondContact O-N 3.4Å; K280-W284 PolarHBondContact O-N 3.26Å
281S88.5Confident90.1Very high11 Ų1171 Ų718%0.07739%0.392CS..Hα-helixtrans-59.1-40.7-177.3-62.10000112.4Y73 D279 E283 W284 F285Y73-S281 WeakPolarHBondContact OH-CB 3.11Å; Y73-S281 PolarHBondContact OH-OG 2.85Å; D279-S281 WeakPolarHBondContact OD1-CB 3.44Å; D279-S281 PolarHBondContact OD1-N 3.17Å; D279-S281 PolarHBondContact OD1-OG 3.02Å; S281-E283 PolarHBondContact O-N 3.34Å; S281-W284 WeakPolarHBondContact O-CB 3.4Å; S281-W284 PolarHBondContact O-N 3.22Å; S281-W284 VanDerWaalsContact O-N 3.15Å; S281-F285 WeakPolarHBondContact O-CD2 3.18Å; S281-F285 WeakPolarHBondContact O-CG 3.45Å; S281-F285 PolarHBondContact O-N 3.48Å
282D86.2Confident88.6Confident78 Ų7872.1 Ų72.142%0.41740%0.402SS..Hα-helixtrans-65.4-39.8178.4-72.7-11.9000112.4K280 W284 F285 N286 K291K280-D282 VanDerWaalsContact C-N 3.32Å; K280-D282 PolarHBondContact O-N 3.3Å; D282-W284 VanDerWaalsContact C-N 3.28Å; D282-W284 PolarHBondContact O-N 3.39Å; D282-F285 PolarHBondContact O-N 3.31Å; D282-N286 WeakPolarHBondContact O-CB 3.3Å; D282-N286 PolarHBondContact O-N 3.5Å; D282-N286 PolarHBondContact O-ND2 2.96Å; D282-K291 WeakPolarHBondContact OD1-CE 3.4Å; D282-K291 IonicContact OD1-NZ 3.56Å; D282-K291 PolarHBondContact OD1-NZ 3.37Å; D282-K291 IonicContact OD2-NZ 3.81Å
283E88.8Confident86.7Confident96 Ų9675.9 Ų75.945%0.44943%0.425SS..Hα-helixtrans-62.6-38.3173.1-62.7177.2-15700111.2K280 S281 K287K280-E283 VanDerWaalsContact CD-OE1 3.3Å; K280-E283 WeakPolarHBondContact CD-OE1 3.5Å; K280-E283 WeakPolarHBondContact CE-OE1 3.44Å; K280-E283 IonicContact NZ-OE1 3.6Å; K280-E283 PolarHBondContact NZ-OE1 2.98Å; K280-E283 PolarHBondContact O-N 3.4Å; S281-E283 PolarHBondContact O-N 3.34Å; E283-K287 WeakPolarHBondContact O-CG 3.42Å; E283-K287 PolarHBondContact O-N 2.92Å
284W88.2Confident84.7Confident127 Ų12780.8 Ų80.848%0.48145%0.445SS..Hα-helixtrans-66.2-49175.8-176.290.3000111.4K280 S281 D282 N286 K287 H288K280-W284 PolarHBondContact O-N 3.26Å; S281-W284 WeakPolarHBondContact O-CB 3.4Å; S281-W284 PolarHBondContact O-N 3.22Å; S281-W284 VanDerWaalsContact O-N 3.15Å; D282-W284 VanDerWaalsContact C-N 3.28Å; D282-W284 PolarHBondContact O-N 3.39Å; W284-N286 VanDerWaalsContact C-N 3.34Å; W284-N286 PolarHBondContact O-N 2.89Å; W284-K287 PolarHBondContact O-N 2.93Å; W284-K287 VanDerWaalsContact O-N 3.13Å; W284-H288 AromaticContact CD1-CE1 3.63Å; W284-H288 AromaticContact CD1-ND1 3.88Å; W284-H288 AromaticContact CD2-ND1 3.83Å; W284-H288 AromaticContact CE2-CE1 3.71Å; W284-H288 AromaticContact CE2-ND1 3.66Å; W284-H288 AromaticContact CG-ND1 3.97Å; W284-H288 AromaticContact NE1-CE1 3.31Å; W284-H288 PolarHBondContact NE1-CE1 2.9Å; W284-H288 VanDerWaalsContact NE1-CE1 3.31Å; W284-H288 AromaticContact NE1-ND1 3.68Å; W284-H288 AromaticContact NE1-NE2 3.86Å; W284-H288 PolarHBondContact O-N 3.25Å; W284-H288 PolarHBondContact O-ND1 3.49Å
285F87.5Confident84.1Confident8 Ų881.2 Ų81.24%0.03544%0.442CS..Hα-helixtrans-59.1-44177.8-71.9-60.3000111.9G76 G78 S281 D282 K287 H288 G289 G290 K291G76-F285 VanDerWaalsContact C-CZ 3.44Å; G78-F285 VanDerWaalsContact CA-CZ 3.46Å; S281-F285 WeakPolarHBondContact O-CD2 3.18Å; S281-F285 WeakPolarHBondContact O-CG 3.45Å; S281-F285 PolarHBondContact O-N 3.48Å; D282-F285 PolarHBondContact O-N 3.31Å; F285-K287 PolarHBondContact O-N 3.19Å; F285-H288 CarbonylContact O-C 3.47Å; F285-H288 PolarHBondContact O-N 3.46Å; F285-G289 PolarHBondContact O-N 3.46Å; F285-G290 WeakPolarHBondContact O-CA 3.44Å; F285-G290 PolarHBondContact O-N 3.15Å; F285-K291 HydrophobicContact CB-CG 4.04Å; F285-K291 HydrophobicContact CD1-CG 4.12Å; F285-K291 HydrophobicContact CD2-CD 4.3Å; F285-K291 HydrophobicContact CD2-CG 3.66Å; F285-K291 HydrophobicContact CE2-CG 4.12Å; F285-K291 HydrophobicContact CG-CG 3.69Å
286N86.8Confident83.4Confident131 Ų13184.7 Ų84.770%0.70146%0.459SS*.Hα-helixtrans-59.8-31.8178.8-72-19.5000112.7D282 W284 H288D282-N286 WeakPolarHBondContact O-CB 3.3Å; D282-N286 PolarHBondContact O-N 3.5Å; D282-N286 PolarHBondContact O-ND2 2.96Å; W284-N286 VanDerWaalsContact C-N 3.34Å; W284-N286 PolarHBondContact O-N 2.89Å; N286-H288 VanDerWaalsContact C-N 3.35Å
287K87.9Confident82.7Confident166 Ų16688.6 Ų88.672%0.72248%0.48SS*.Hα-helixtrans-78.2-16.4174.9-69.5174.4-175.4174.50113.8E283 W284 F285E283-K287 WeakPolarHBondContact O-CG 3.42Å; E283-K287 PolarHBondContact O-N 2.92Å; W284-K287 PolarHBondContact O-N 2.93Å; W284-K287 VanDerWaalsContact O-N 3.13Å; F285-K287 PolarHBondContact O-N 3.19Å
288H83.9Confident81.9Confident115 Ų11589.2 Ų89.253%0.53247%0.471SS..THydrogen-bonded Turntrans-119.226.6-172.5-63.482.6000113.4W284 F285 N286W284-H288 AromaticContact CD1-CE1 3.63Å; W284-H288 AromaticContact CD1-ND1 3.88Å; W284-H288 AromaticContact CD2-ND1 3.83Å; W284-H288 AromaticContact CE2-CE1 3.71Å; W284-H288 AromaticContact CE2-ND1 3.66Å; W284-H288 AromaticContact CG-ND1 3.97Å; W284-H288 AromaticContact NE1-CE1 3.31Å; W284-H288 PolarHBondContact NE1-CE1 2.9Å; W284-H288 VanDerWaalsContact NE1-CE1 3.31Å; W284-H288 AromaticContact NE1-ND1 3.68Å; W284-H288 AromaticContact NE1-NE2 3.86Å; W284-H288 PolarHBondContact O-N 3.25Å; W284-H288 PolarHBondContact O-ND1 3.49Å; F285-H288 CarbonylContact O-C 3.47Å; F285-H288 PolarHBondContact O-N 3.46Å; N286-H288 VanDerWaalsContact C-N 3.35Å
289G79.9Confident81.1Confident75 Ų7589.1 Ų89.177%0.77346%0.46SS*.THydrogen-bonded Turntrans8911.917400000115.3F285F285-G289 PolarHBondContact O-N 3.46Å
290G78.6Confident80.4Confident23 Ų2392.7 Ų92.724%0.23748%0.479CS..SBendtrans96.5-175.9175.300000114.2F285 T292F285-G290 WeakPolarHBondContact O-CA 3.44Å; F285-G290 PolarHBondContact O-N 3.15Å; G290-T292 PolarHBondContact O-N 2.86Å
291K76.9Confident79.6Confident85 Ų8591 Ų9137%0.3748%0.477SS..  trans-79.4110.6176.5-69.8179.3178.9-177.40109G78 D282 F285G78-K291 WeakPolarHBondContact O-CD 3.35Å; D282-K291 WeakPolarHBondContact OD1-CE 3.4Å; D282-K291 IonicContact OD1-NZ 3.56Å; D282-K291 PolarHBondContact OD1-NZ 3.37Å; D282-K291 IonicContact OD2-NZ 3.81Å; F285-K291 HydrophobicContact CB-CG 4.04Å; F285-K291 HydrophobicContact CD1-CG 4.12Å; F285-K291 HydrophobicContact CD2-CD 4.3Å; F285-K291 HydrophobicContact CD2-CG 3.66Å; F285-K291 HydrophobicContact CE2-CG 4.12Å; F285-K291 HydrophobicContact CG-CG 3.69Å
292T66.2Low78.9Confident96 Ų9697.2 Ų97.259%0.58951%0.507SS*.  trans-101.5148.3169.153.60000110.1G290 K294G290-T292 PolarHBondContact O-N 2.86Å; T292-K294 PolarHBondContact O-N 3.19Å
293T58.6Low78.3Confident83 Ų8398.8 Ų98.851%0.50952%0.515SS..BIsolated β-bridgetrans-66.6127.6166.643.20000108.6A79A79-T293 HydrophobicContact CB-CG2 3.56Å
294K56.9Low77.4Confident180 Ų18099 Ų9978%0.78352%0.521SS*.  trans-86.70164-74.4-159.2-170.11730110.6I77 S194 T292I77-K294 HydrophobicContact CD1-CD 3.63Å; I77-K294 HydrophobicContact CD1-CG 4.3Å; S194-K294 PolarHBondContact OG-O 2.62Å; T292-K294 PolarHBondContact O-N 3.19Å

Retrieved 294 of 294 residues in 1064.4 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).