A0A077Z2U0_TRITR Loading...

C2 domain containing protein

AlphaFold DB , UniProt , Accession A0A077Z2U0, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 162 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M97.1Very high96.7Very high13 Ų1359.5 Ų59.56%0.06428%0.283CS..  0133.90-176.6172.676.700107.8V3 I16 Q18 A19 I35 V81 V83 M99 Y116M1-V3 HydrophobicContact CE-CG2 3.6Å; M1-V3 HydrophobicContact CG-CG2 4.27Å; M1-I16 HydrophobicContact CE-CD1 4.45Å; M1-I16 HydrophobicContact CE-CG2 4.46Å; M1-I16 HydrophobicContact CG-CG2 3.89Å; M1-I16 HydrophobicContact SD-CG2 3.83Å; M1-Q18 CarbonylContact C-O 3.44Å; M1-Q18 VanDerWaalsContact CA-O 3.28Å; M1-Q18 WeakPolarHBondContact CA-O 3.35Å; M1-A19 HydrophobicContact CB-CB 4.32Å; M1-A19 HydrophobicContact CG-CB 4.38Å; M1-I35 HydrophobicContact SD-CD1 3.99Å; M1-V81 HydrophobicContact CE-CB 4.36Å; M1-V81 HydrophobicContact CE-CG1 3.46Å; M1-V81 VanDerWaalsContact CE-CG1 3.46Å; M1-V83 HydrophobicContact CE-CG2 4.4Å; M1-V83 HydrophobicContact SD-CG2 3.56Å; M1-V83 VanDerWaalsContact SD-CG2 3.56Å; M1-M99 HydrophobicContact CB-CE 4.37Å; M1-M99 HydrophobicContact CE-CE 3.53Å; M1-M99 HydrophobicContact CE-SD 3.92Å; M1-Y116 PolarHBondContact N-O 3.37Å; M1-Y116 PolarHBondContact O-N 2.95Å
2Y97.9Very high96.7Very high58 Ų5854.5 Ų54.523%0.22726%0.26CS..EExtended strand (participates in β ladder)trans-84.3128.5177-166.6-91.9000109.6D17 Q18 E113 G114 W115Y2-D17 HydrophobicContact CD1-CB 4.17Å; Y2-Q18 PolarHBondContact N-O 2.8Å; Y2-E113 HydrophobicContact CE1-CG 4.36Å; Y2-E113 VanDerWaalsContact OH-CG 3.29Å; Y2-E113 WeakPolarHBondContact OH-CG 3.07Å; Y2-E113 PolarHBondContact OH-OE1 3.41Å; Y2-G114 WeakPolarHBondContact CA-O 3.42Å; Y2-W115 AromaticContact CD2-CD1 3.77Å; Y2-W115 AromaticContact CD2-CD2 3.95Å; Y2-W115 HydrophobicContact CD2-CD2 3.95Å; Y2-W115 AromaticContact CD2-CE2 3.64Å; Y2-W115 HydrophobicContact CD2-CG 4.01Å; Y2-W115 HydrophobicContact CD2-CZ2 4.14Å; Y2-W115 AromaticContact CD2-NE1 3.53Å
3V98.2Very high96.8Very high0 Ų054.3 Ų54.30%026%0.264CS..EExtended strand (participates in β ladder)trans-134.3131.1-176.1-179.20000108.2M1 M5 M99 F101 E113 G114 Y116M1-V3 HydrophobicContact CE-CG2 3.6Å; M1-V3 HydrophobicContact CG-CG2 4.27Å; V3-M5 HydrophobicContact CG1-CE 3.72Å; V3-M5 HydrophobicContact CG1-CG 4.14Å; V3-M99 HydrophobicContact CG2-SD 4.01Å; V3-F101 HydrophobicContact CG1-CE2 4.37Å; V3-F101 HydrophobicContact CG1-CZ 4.38Å; V3-E113 CarbonylContact O-C 3.47Å; V3-E113 WeakPolarHBondContact O-CA 3.44Å; V3-G114 PolarHBondContact N-O 2.8Å; V3-G114 PolarHBondContact O-N 2.92Å; V3-Y116 HydrophobicContact CB-CD2 3.95Å; V3-Y116 HydrophobicContact CB-CE2 4.29Å; V3-Y116 HydrophobicContact CG2-CD2 4.27Å
4S97.9Very high96.9Very high16 Ų1650.4 Ų50.411%0.11225%0.245CC..EExtended strand (participates in β ladder)trans-124.1139168-1760000109.6I14 S15 V112S4-I14 WeakPolarHBondContact O-CA 3.23Å; S4-S15 PolarHBondContact N-O 3.38Å; S4-S15 PolarHBondContact O-N 3.08Å; S4-V112 CarbonylContact C-O 3.54Å; S4-V112 VanDerWaalsContact CA-O 3.28Å; S4-V112 WeakPolarHBondContact CA-O 3.38Å
5M98.2Very high97Very high0 Ų049.5 Ų49.50%025%0.246CC..EExtended strand (participates in β ladder)trans-138.1127.8178.6-62.2-174.7-179.800108.8V3 L12 T13 I14 I79 V81 F101 L106 Q111 V112V3-M5 HydrophobicContact CG1-CE 3.72Å; V3-M5 HydrophobicContact CG1-CG 4.14Å; M5-L12 HydrophobicContact CB-CD1 4.13Å; M5-T13 CarbonylContact C-O 3.57Å; M5-T13 VanDerWaalsContact CA-O 3.29Å; M5-T13 WeakPolarHBondContact CA-O 3.38Å; M5-I14 HydrophobicContact CE-CD1 4.46Å; M5-I14 HydrophobicContact CE-CG1 4.5Å; M5-I14 HydrophobicContact CE-CG2 4.09Å; M5-I14 HydrophobicContact CG-CG1 4.17Å; M5-I14 HydrophobicContact CG-CG2 4.22Å; M5-I79 HydrophobicContact CE-CB 4.4Å; M5-I79 HydrophobicContact CE-CG2 3.67Å; M5-I79 HydrophobicContact SD-CD1 3.93Å; M5-I79 HydrophobicContact SD-CG2 4.29Å; M5-V81 HydrophobicContact CE-CG2 4.08Å; M5-F101 HydrophobicContact CE-CD2 3.39Å; M5-F101 HydrophobicContact CE-CE2 3.63Å; M5-F101 HydrophobicContact CE-CG 4.02Å; M5-F101 HydrophobicContact CE-CZ 4.43Å; M5-F101 HydrophobicContact SD-CB 4.32Å; M5-F101 HydrophobicContact SD-CD2 4.07Å; M5-F101 HydrophobicContact SD-CG 4.08Å; M5-L106 HydrophobicContact CB-CD1 4.1Å; M5-L106 HydrophobicContact CB-CD2 4.19Å; M5-L106 HydrophobicContact SD-CD2 4.27Å; M5-Q111 CarbonylContact O-C 3.59Å; M5-Q111 VanDerWaalsContact O-CA 3.23Å; M5-Q111 WeakPolarHBondContact O-CA 3.36Å; M5-V112 HydrophobicContact CB-CB 4.31Å; M5-V112 PolarHBondContact N-O 3.22Å; M5-V112 PolarHBondContact O-N 2.79Å
6I98Very high97.1Very high88 Ų8846.4 Ų46.445%0.45123%0.231SC..EExtended strand (participates in β ladder)trans-128.5124.2178.5-59174.2000108.2L12 T13I6-L12 WeakPolarHBondContact O-CA 3.44Å; I6-T13 PolarHBondContact N-O 2.83Å; I6-T13 PolarHBondContact O-N 2.93Å
7L97.1Very high97.1Very high21 Ų2147.1 Ų47.111%0.1124%0.235CC..EExtended strand (participates in β ladder)trans-105.1113.7174.9-179.869.5000110.1M11 L12 V70 L106 V107 K110L7-M11 WeakPolarHBondContact CA-O 3.15Å; L7-L12 HydrophobicContact CD1-CB 4.04Å; L7-V70 HydrophobicContact CD1-CB 4.24Å; L7-V70 HydrophobicContact CD1-CG2 3.98Å; L7-L106 HydrophobicContact CB-CG 4.37Å; L7-V107 HydrophobicContact CD2-CB 4.23Å; L7-V107 HydrophobicContact CD2-CG2 3.72Å; L7-K110 PolarHBondContact N-O 3.05Å
8N96.2Very high97.2Very high104 Ų10446.6 Ų46.656%0.55623%0.232SC*.EExtended strand (participates in β ladder)trans-124.3115.9177.5-175.217.7000110.5G10 M11N8-G10 VanDerWaalsContact C-N 3.26Å; N8-G10 PolarHBondContact O-N 3.37Å; N8-G10 VanDerWaalsContact O-N 3.17Å; N8-M11 PolarHBondContact N-O 3.26Å; N8-M11 WeakPolarHBondContact O-CB 3.34Å; N8-M11 PolarHBondContact O-N 2.84Å
9R92.9Very high97.2Very high242 Ų24244.2 Ų44.291%0.91322%0.22SC*.THydrogen-bonded Turntrans4745.6176.5-61.7176.5-175.4-168.90.5113.7M11R9-M11 VanDerWaalsContact C-N 3.27Å; R9-M11 PolarHBondContact O-N 3.33Å
10G93.4Very high97.2Very high24 Ų2447.9 Ų47.925%0.24723%0.231CC..THydrogen-bonded Turntrans86.3-17.6-178.800000114.5N8 L12 V70N8-G10 VanDerWaalsContact C-N 3.26Å; N8-G10 PolarHBondContact O-N 3.37Å; N8-G10 VanDerWaalsContact O-N 3.17Å; G10-L12 PolarHBondContact O-N 2.86Å; G10-V70 PolarHBondContact O-N 3.17Å
11M96.7Very high97.2Very high88 Ų8854.8 Ų54.843%0.43326%0.256SS..EExtended strand (participates in β ladder)trans-85.8115.1175.3-64.5-54.6-62.100111L7 N8 R9 E69L7-M11 WeakPolarHBondContact CA-O 3.15Å; N8-M11 PolarHBondContact N-O 3.26Å; N8-M11 WeakPolarHBondContact O-CB 3.34Å; N8-M11 PolarHBondContact O-N 2.84Å; R9-M11 VanDerWaalsContact C-N 3.27Å; R9-M11 PolarHBondContact O-N 3.33Å; M11-E69 HydrophobicContact SD-CB 3.89Å; M11-E69 HydrophobicContact SD-CG 4.26Å
12L97.3Very high97.3Very high0 Ų054.7 Ų54.70%026%0.256CS..EExtended strand (participates in β ladder)trans-94.9120.1173.5172.255.2000109.8M5 I6 L7 G10 I14 S67 F68 V70 I79 L106M5-L12 HydrophobicContact CB-CD1 4.13Å; I6-L12 WeakPolarHBondContact O-CA 3.44Å; L7-L12 HydrophobicContact CD1-CB 4.04Å; G10-L12 PolarHBondContact O-N 2.86Å; L12-I14 HydrophobicContact CD1-CG1 4.2Å; L12-I14 HydrophobicContact CD2-CD1 4.2Å; L12-I14 HydrophobicContact CD2-CG1 4.2Å; L12-I14 HydrophobicContact CG-CD1 4.41Å; L12-I14 HydrophobicContact CG-CG1 3.94Å; L12-S67 CarbonylContact O-C 3.58Å; L12-S67 WeakPolarHBondContact O-CA 3.45Å; L12-F68 HydrophobicContact CB-CE2 4.43Å; L12-F68 HydrophobicContact CD2-CE1 4.22Å; L12-F68 HydrophobicContact CD2-CE2 3.87Å; L12-F68 HydrophobicContact CD2-CZ 3.55Å; L12-F68 HydrophobicContact CG-CZ 4.33Å; L12-F68 PolarHBondContact N-O 2.88Å; L12-F68 PolarHBondContact O-N 2.87Å; L12-V70 HydrophobicContact CB-CG2 3.59Å; L12-V70 HydrophobicContact CD2-CG2 4.06Å; L12-V70 HydrophobicContact CG-CG2 4.49Å; L12-I79 HydrophobicContact CD2-CD1 3.39Å; L12-I79 HydrophobicContact CD2-CG1 3.8Å; L12-L106 HydrophobicContact CD1-CD2 3.4Å; L12-L106 VanDerWaalsContact CD1-CD2 3.4Å; L12-L106 HydrophobicContact CD2-CD2 3.83Å; L12-L106 HydrophobicContact CG-CD2 4.26Å
13T97.7Very high97.2Very high52 Ų5259 Ų5932%0.31928%0.278SS..EExtended strand (participates in β ladder)trans-102.1127168.2-54.90000109.5M5 I6 S67M5-T13 CarbonylContact C-O 3.57Å; M5-T13 VanDerWaalsContact CA-O 3.29Å; M5-T13 WeakPolarHBondContact CA-O 3.38Å; I6-T13 PolarHBondContact N-O 2.83Å; I6-T13 PolarHBondContact O-N 2.93Å; T13-S67 PolarHBondContact OG1-OG 2.81Å
14I98.1Very high97.1Very high0 Ų060.9 Ų60.90%029%0.291CS..EExtended strand (participates in β ladder)trans-114.8122.9176.3-54.7173.1000108.2S4 M5 L12 I16 L37 N65 V66 F68 I79S4-I14 WeakPolarHBondContact O-CA 3.23Å; M5-I14 HydrophobicContact CE-CD1 4.46Å; M5-I14 HydrophobicContact CE-CG1 4.5Å; M5-I14 HydrophobicContact CE-CG2 4.09Å; M5-I14 HydrophobicContact CG-CG1 4.17Å; M5-I14 HydrophobicContact CG-CG2 4.22Å; L12-I14 HydrophobicContact CD1-CG1 4.2Å; L12-I14 HydrophobicContact CD2-CD1 4.2Å; L12-I14 HydrophobicContact CD2-CG1 4.2Å; L12-I14 HydrophobicContact CG-CD1 4.41Å; L12-I14 HydrophobicContact CG-CG1 3.94Å; I14-I16 HydrophobicContact CG2-CD1 4.46Å; I14-I16 HydrophobicContact CG2-CG1 4.24Å; I14-L37 HydrophobicContact CG2-CD1 4.41Å; I14-L37 HydrophobicContact CG2-CD2 4.49Å; I14-N65 WeakPolarHBondContact O-CA 3.39Å; I14-V66 PolarHBondContact N-O 2.91Å; I14-V66 PolarHBondContact O-N 3.29Å; I14-F68 HydrophobicContact CD1-CE1 3.64Å; I14-F68 HydrophobicContact CD1-CZ 4.18Å; I14-I79 HydrophobicContact CD1-CG2 3.48Å; I14-I79 VanDerWaalsContact CD1-CG2 3.48Å
15S98.2Very high97Very high36 Ų3661.7 Ų61.725%0.25230%0.296SS..EExtended strand (participates in β ladder)trans-112128.5174.1-540000109.9S4 L64 N65S4-S15 PolarHBondContact N-O 3.38Å; S4-S15 PolarHBondContact O-N 3.08Å; S15-L64 CarbonylContact C-O 3.56Å; S15-L64 VanDerWaalsContact CA-O 3.26Å; S15-L64 WeakPolarHBondContact CA-O 3.29Å; S15-N65 WeakPolarHBondContact CB-OD1 3.28Å; S15-N65 PolarHBondContact OG-OD1 3.2Å
16I98.4Very high96.8Very high1 Ų168.2 Ų68.21%0.00534%0.338CS..EExtended strand (participates in β ladder)trans-123.8109.5172.4-57.8172.8000108.5M1 I14 I35 L37 F62 N63 L64 V81M1-I16 HydrophobicContact CE-CD1 4.45Å; M1-I16 HydrophobicContact CE-CG2 4.46Å; M1-I16 HydrophobicContact CG-CG2 3.89Å; M1-I16 HydrophobicContact SD-CG2 3.83Å; I14-I16 HydrophobicContact CG2-CD1 4.46Å; I14-I16 HydrophobicContact CG2-CG1 4.24Å; I16-I35 HydrophobicContact CB-CD1 4Å; I16-I35 HydrophobicContact CD1-CD1 3.78Å; I16-I35 HydrophobicContact CD1-CG2 3.85Å; I16-I35 HydrophobicContact CG1-CD1 4.47Å; I16-I35 HydrophobicContact CG2-CD1 3.34Å; I16-L37 HydrophobicContact CD1-CD1 4.26Å; I16-L37 HydrophobicContact CD1-CD2 3.85Å; I16-L37 HydrophobicContact CD1-CG 4.4Å; I16-F62 HydrophobicContact CG2-CD2 4.17Å; I16-N63 PolarHBondContact O-N 2.99Å; I16-L64 HydrophobicContact CB-CB 4.27Å; I16-L64 HydrophobicContact CD1-CD2 4.34Å; I16-L64 PolarHBondContact N-O 3.48Å; I16-L64 PolarHBondContact O-N 3.5Å; I16-V81 HydrophobicContact CD1-CG1 3.54Å
17D97.9Very high96.6Very high57 Ų5768.5 Ų68.531%0.30536%0.362SS..EExtended strand (participates in β ladder)trans-80.3-79.3-178.5171.523.9000110.1Y2 F62 N63Y2-D17 HydrophobicContact CD1-CB 4.17Å; D17-F62 WeakPolarHBondContact O-CA 3.32Å; D17-F62 PolarHBondContact O-N 3.22Å; D17-N63 PolarHBondContact O-N 3.37Å; D17-N63 VanDerWaalsContact O-N 3.17Å; D17-N63 PolarHBondContact OD1-OD1 3.47Å
18Q97.9Very high96.5Very high39 Ų3970 Ų7018%0.18238%0.375CS..EExtended strand (participates in β ladder)trans-140.3158-175.959.6165.1110.900114M1 Y2 P60 V61 W115M1-Q18 CarbonylContact C-O 3.44Å; M1-Q18 VanDerWaalsContact CA-O 3.28Å; M1-Q18 WeakPolarHBondContact CA-O 3.35Å; Y2-Q18 PolarHBondContact N-O 2.8Å; Q18-P60 CarbonylContact C-O 3.37Å; Q18-P60 VanDerWaalsContact CA-O 3.25Å; Q18-P60 WeakPolarHBondContact CA-O 3.29Å; Q18-P60 VanDerWaalsContact CB-O 3.27Å; Q18-P60 WeakPolarHBondContact CB-O 3.23Å; Q18-V61 HydrophobicContact CB-CB 4.44Å; Q18-V61 HydrophobicContact CB-CG2 4.1Å; Q18-W115 HydrophobicContact CG-CH2 3.78Å
19A98.4Very high96.5Very high1 Ų171.2 Ų71.21%0.00839%0.386CS..  trans-102.7163.1161.900000110.8M1 L22 A59 P60 F62M1-A19 HydrophobicContact CB-CB 4.32Å; M1-A19 HydrophobicContact CG-CB 4.38Å; A19-L22 HydrophobicContact CB-CD1 4.09Å; A19-L22 HydrophobicContact CB-CD2 3.87Å; A19-L22 HydrophobicContact CB-CG 3.97Å; A19-A59 CarbonylContact O-C 3.57Å; A19-A59 VanDerWaalsContact O-CA 3.23Å; A19-A59 WeakPolarHBondContact O-CA 3.27Å; A19-P60 HydrophobicContact CB-CG 4.03Å; A19-P60 PolarHBondContact N-O 2.89Å; A19-F62 HydrophobicContact CB-CE2 3.99Å
20R97.2Very high96.8Very high117 Ų11761.5 Ų61.544%0.44236%0.355SS..  trans-139.2148.3176.5-65.1-178.1-178.3171.63.1108.4L22 N58 W115R20-L22 PolarHBondContact O-N 2.98Å; R20-N58 CarbonylContact C-O 3.6Å; R20-W115 HydrophobicContact CG-CH2 3.9Å; R20-W115 HydrophobicContact CG-CZ3 3.95Å; R20-W115 VanDerWaalsContact CZ-CH2 3.45Å
21Y96.8Very high97Very high193 Ų19360.3 Ų60.376%0.75734%0.343SS*.SBendtrans54.536.2174.2-45.1-67.3000114Q23 N58Y21-Q23 PolarHBondContact O-N 3.12Å; Y21-Q23 PolarHBondContact O-NE2 2.85Å; Y21-N58 PolarHBondContact N-O 3.33Å; Y21-N58 VanDerWaalsContact N-O 3.09Å
22L98.1Very high97.1Very high12 Ų1257.7 Ų57.76%0.06333%0.331CS..PPolyproline II helixtrans-59.9138.1171.9-64.6-175.4000109.5A19 R20 P24 A33 N58 P60 V83 L96 L118A19-L22 HydrophobicContact CB-CD1 4.09Å; A19-L22 HydrophobicContact CB-CD2 3.87Å; A19-L22 HydrophobicContact CB-CG 3.97Å; R20-L22 PolarHBondContact O-N 2.98Å; L22-P24 WeakPolarHBondContact O-CD 3.39Å; L22-A33 HydrophobicContact CD1-CB 3.88Å; L22-N58 PolarHBondContact N-O 3.21Å; L22-P60 HydrophobicContact CD1-CG 3.54Å; L22-V83 HydrophobicContact CD1-CG1 4.22Å; L22-L96 HydrophobicContact CD1-CD1 4.1Å; L22-L118 HydrophobicContact CD2-CD2 3.9Å
23Q96.9Very high97.2Very high147 Ų14757.7 Ų57.769%0.68733%0.331SS*.PPolyproline II helixtrans-85.5118.9176.9-61-58.4-57.400109.1Y21 L96Y21-Q23 PolarHBondContact O-N 3.12Å; Y21-Q23 PolarHBondContact O-NE2 2.85Å; Q23-L96 WeakPolarHBondContact O-CD2 3.44Å
24P96.5Very high97.2Very high41 Ų4155.5 Ų55.527%0.26632%0.317SS..PPolyproline II helixtrans-59.9150.1173.4-22.833.8000112.2L22 S28 T29L22-P24 WeakPolarHBondContact O-CD 3.39Å; P24-S28 VanDerWaalsContact CB-O 3.27Å; P24-S28 WeakPolarHBondContact CB-O 3.5Å; P24-T29 WeakPolarHBondContact CG-O 3.48Å
25P95.3Very high97.2Very high33 Ų3355.5 Ų55.521%0.21432%0.317CS..PPolyproline II helixtrans-61159.1166.8-17.729.3000112.1G27 S28 N85P25-G27 PolarHBondContact O-N 3.45Å; P25-S28 PolarHBondContact O-N 3.08Å; P25-S28 VanDerWaalsContact O-N 3.1Å; P25-N85 HydrophobicContact CG-CB 3.99Å; P25-N85 WeakPolarHBondContact CG-ND2 3.5Å
26P94.3Very high97.2Very high137 Ų13758.4 Ų58.489%0.8932%0.322SS*.THydrogen-bonded Turntrans-52.2134.6174.2-25.834.8000112.4S28P26-S28 VanDerWaalsContact C-N 3.29Å; P26-S28 PolarHBondContact O-N 3Å
27G93.4Very high97.2Very high93 Ų9358.6 Ų58.696%0.95932%0.323SS*.THydrogen-bonded Turntrans80.71.2-179.500000115.2P25P25-G27 PolarHBondContact O-N 3.45Å
28S95.6Very high97.1Very high54 Ų5457.1 Ų57.138%0.37832%0.316SS..  trans-117.4149.8175.1-63.10000111.4P24 P25 P26P24-S28 VanDerWaalsContact CB-O 3.27Å; P24-S28 WeakPolarHBondContact CB-O 3.5Å; P25-S28 PolarHBondContact O-N 3.08Å; P25-S28 VanDerWaalsContact O-N 3.1Å; P26-S28 VanDerWaalsContact C-N 3.29Å; P26-S28 PolarHBondContact O-N 3Å
29T96.7Very high96.9Very high128 Ų12855.3 Ų55.379%0.78531%0.308SS*.SBendtrans-96.4-14.8174.155.20000112.9P24 N58P24-T29 WeakPolarHBondContact CG-O 3.48Å; T29-N58 PolarHBondContact O-ND2 3.35Å
30S97.8Very high96.7Very high38 Ų3858.1 Ų58.127%0.26632%0.322SS..SBendtrans-142.1163.4-177.659.60000112.2N58S30-N58 VanDerWaalsContact CA-OD1 3.27Å; S30-N58 WeakPolarHBondContact CA-OD1 3.42Å
31C98.5Very high96.4Very high0 Ų056 Ų560%032%0.323CS..  trans-99.5144.3173.2-63.20000111.8A33 G56 S57 N58 N85 L96C31-A33 HydrophobicContact CB-CB 4.39Å; C31-G56 PolarHBondContact O-N 3.21Å; C31-G56 VanDerWaalsContact O-N 3.09Å; C31-S57 WeakPolarHBondContact CB-O 3.49Å; C31-S57 PolarHBondContact O-N 2.79Å; C31-N58 PolarHBondContact N-OD1 3.31Å; C31-N58 VanDerWaalsContact N-OD1 3.1Å; C31-N85 WeakPolarHBondContact CA-OD1 3.48Å; C31-L96 HydrophobicContact CB-CD1 4.16Å
32N98.5Very high95.7Very high33 Ų3348.1 Ų48.118%0.17629%0.294CS..  trans-99.880.9160.4-58.5-43.9000107.9V53 V54 P55 G56 N85 R86N32-V53 HydrophobicContact CB-CG1 3.74Å; N32-V54 CarbonylContact C-O 3.13Å; N32-V54 WeakPolarHBondContact CA-O 3.43Å; N32-P55 WeakPolarHBondContact OD1-CA 3.48Å; N32-G56 PolarHBondContact OD1-N 2.88Å; N32-N85 PolarHBondContact N-OD1 3Å; N32-N85 CarbonylContact O-C 3.37Å; N32-N85 WeakPolarHBondContact O-CA 3.43Å; N32-R86 HydrophobicContact CB-CB 4.36Å; N32-R86 VanDerWaalsContact CB-O 3.27Å; N32-R86 WeakPolarHBondContact CB-O 3.26Å; N32-R86 PolarHBondContact ND2-O 3Å; N32-R86 PolarHBondContact O-N 3.3Å
33A98.6Very high94.9Very high0 Ų055.7 Ų55.70%033%0.329CS..EExtended strand (participates in β ladder)trans-83.6141.4-164.900000112.5L22 C31 V53 V54 P60 F62 V83 W84L22-A33 HydrophobicContact CD1-CB 3.88Å; C31-A33 HydrophobicContact CB-CB 4.39Å; A33-V53 CarbonylContact O-C 3.49Å; A33-V53 WeakPolarHBondContact O-CA 3.45Å; A33-V54 PolarHBondContact N-O 3.47Å; A33-V54 PolarHBondContact O-N 2.97Å; A33-P60 HydrophobicContact CB-CB 4.11Å; A33-P60 HydrophobicContact CB-CG 3.74Å; A33-F62 HydrophobicContact CB-CE1 4.06Å; A33-F62 HydrophobicContact CB-CZ 3.87Å; A33-V83 HydrophobicContact CB-CG1 4.36Å; A33-W84 CarbonylContact C-O 3.55Å; A33-W84 VanDerWaalsContact CA-O 3.23Å; A33-W84 WeakPolarHBondContact CA-O 3.49Å
34Y98.7Very high94.2Very high6 Ų654.5 Ų54.52%0.02432%0.323CS..EExtended strand (participates in β ladder)trans-144.6160.6167.369.1-84000110.5R36 K50 E52 V53 V83 W84 R86Y34-R36 HydrophobicContact CD2-CG 4.34Å; Y34-R36 HydrophobicContact CE2-CG 3.93Å; Y34-R36 PolarHBondContact OH-NH2 3.05Å; Y34-R36 VanDerWaalsContact OH-NH2 3.09Å; Y34-K50 HydrophobicContact CD2-CD 4.42Å; Y34-K50 HydrophobicContact CD2-CG 3.9Å; Y34-K50 HydrophobicContact CE2-CD 4.34Å; Y34-K50 HydrophobicContact CE2-CG 4.15Å; Y34-E52 WeakPolarHBondContact CB-O 3.47Å; Y34-V53 HydrophobicContact CD1-CG2 4.09Å; Y34-V53 HydrophobicContact CG-CG2 4.26Å; Y34-V83 WeakPolarHBondContact O-CA 3.19Å; Y34-W84 HydrophobicContact CD1-CB 3.84Å; Y34-W84 HydrophobicContact CD2-CB 4.18Å; Y34-W84 HydrophobicContact CE1-CB 3.31Å; Y34-W84 HydrophobicContact CE1-CG 4.33Å; Y34-W84 HydrophobicContact CE2-CB 3.69Å; Y34-W84 AromaticContact CE2-CG 3.96Å; Y34-W84 HydrophobicContact CE2-CG 3.96Å; Y34-W84 HydrophobicContact CG-CB 4.25Å; Y34-W84 AromaticContact CZ-CG 3.76Å; Y34-W84 PolarHBondContact N-O 3.22Å; Y34-W84 PolarHBondContact O-N 3.34Å; Y34-R86 HydrophobicContact CD1-CB 4.2Å; Y34-R86 HydrophobicContact CE1-CB 4.08Å
35I98.6Very high93.6Very high0 Ų059.5 Ų59.50%034%0.341CS..EExtended strand (participates in β ladder)trans-107.8143.2-176.5-59.4-162.7000110.4M1 I16 L37 K50 S51 F62 L64 V81 S82 V83M1-I35 HydrophobicContact SD-CD1 3.99Å; I16-I35 HydrophobicContact CB-CD1 4Å; I16-I35 HydrophobicContact CD1-CD1 3.78Å; I16-I35 HydrophobicContact CD1-CG2 3.85Å; I16-I35 HydrophobicContact CG1-CD1 4.47Å; I16-I35 HydrophobicContact CG2-CD1 3.34Å; I35-L37 HydrophobicContact CG2-CD2 4.34Å; I35-L37 HydrophobicContact CG2-CG 4.06Å; I35-K50 WeakPolarHBondContact O-CA 3.35Å; I35-S51 PolarHBondContact N-OG 3.31Å; I35-S51 PolarHBondContact O-N 3.32Å; I35-F62 HydrophobicContact CD1-CB 4.35Å; I35-F62 HydrophobicContact CD1-CD1 4.08Å; I35-F62 HydrophobicContact CD1-CD2 3.57Å; I35-F62 HydrophobicContact CD1-CE1 4.24Å; I35-F62 HydrophobicContact CD1-CE2 3.73Å; I35-F62 HydrophobicContact CD1-CG 3.73Å; I35-F62 HydrophobicContact CD1-CZ 4.06Å; I35-F62 HydrophobicContact CG1-CD1 3.88Å; I35-F62 HydrophobicContact CG1-CD2 4.19Å; I35-F62 HydrophobicContact CG1-CE1 3.77Å; I35-F62 HydrophobicContact CG1-CE2 4.07Å; I35-F62 HydrophobicContact CG1-CG 4.07Å; I35-F62 HydrophobicContact CG1-CZ 3.86Å; I35-L64 HydrophobicContact CB-CD2 4.27Å; I35-L64 HydrophobicContact CG2-CD2 4.18Å; I35-V81 HydrophobicContact CG2-CG1 4.12Å; I35-S82 CarbonylContact C-O 3.58Å; I35-S82 WeakPolarHBondContact CA-O 3.49Å; I35-V83 HydrophobicContact CG1-CG2 4.43Å
36R97.6Very high93.2Very high97 Ų9762 Ų6237%0.36635%0.346SS..EExtended strand (participates in β ladder)trans-119.2136.3160.6-60.6-175.7-178.6175.68.2110.8Y34 Y49 K50 S82Y34-R36 HydrophobicContact CD2-CG 4.34Å; Y34-R36 HydrophobicContact CE2-CG 3.93Å; Y34-R36 PolarHBondContact OH-NH2 3.05Å; Y34-R36 VanDerWaalsContact OH-NH2 3.09Å; R36-Y49 CarbonylContact C-O 3.49Å; R36-Y49 VanDerWaalsContact CA-O 3.24Å; R36-Y49 WeakPolarHBondContact CA-O 3.39Å; R36-K50 HydrophobicContact CG-CG 4.38Å; R36-S82 PolarHBondContact N-O 3.4Å; R36-S82 PolarHBondContact O-N 3.05Å; R36-S82 PolarHBondContact O-OG 2.8Å
37L97.1Very high92.9Very high4 Ų456 Ų562%0.02131%0.307CS..EExtended strand (participates in β ladder)trans-121.7141.4175.6-64168000109.5I14 I16 I35 T47 Q48 Y49 L64 V66 F80 V81I14-L37 HydrophobicContact CG2-CD1 4.41Å; I14-L37 HydrophobicContact CG2-CD2 4.49Å; I16-L37 HydrophobicContact CD1-CD1 4.26Å; I16-L37 HydrophobicContact CD1-CD2 3.85Å; I16-L37 HydrophobicContact CD1-CG 4.4Å; I35-L37 HydrophobicContact CG2-CD2 4.34Å; I35-L37 HydrophobicContact CG2-CG 4.06Å; L37-T47 VanDerWaalsContact O-O 3.08Å; L37-Q48 WeakPolarHBondContact O-CA 3.32Å; L37-Y49 HydrophobicContact CD1-CD1 4.18Å; L37-Y49 PolarHBondContact N-O 2.71Å; L37-Y49 PolarHBondContact O-N 3.29Å; L37-L64 HydrophobicContact CD1-CD2 3.84Å; L37-V66 HydrophobicContact CD1-CB 4.07Å; L37-V66 HydrophobicContact CD1-CG2 3.74Å; L37-F80 WeakPolarHBondContact CA-O 3.5Å; L37-V81 HydrophobicContact CD2-CB 3.88Å; L37-V81 HydrophobicContact CD2-CG1 3.66Å; L37-V81 HydrophobicContact CD2-CG2 3.51Å
38T96Very high92.9Very high26 Ų2657.2 Ų57.216%0.1629%0.287CS..EExtended strand (participates in β ladder)trans-165.6152.8178.1176.30000110.6D42 T47 F80T38-D42 VanDerWaalsContact OG1-CB 3.23Å; T38-D42 WeakPolarHBondContact OG1-CB 3.3Å; T38-D42 VanDerWaalsContact OG1-CG 3.25Å; T38-D42 PolarHBondContact OG1-OD2 3.31Å; T38-T47 WeakPolarHBondContact CA-O 3.36Å; T38-F80 HydrophobicContact CG2-CB 3.98Å; T38-F80 HydrophobicContact CG2-CD1 3.88Å; T38-F80 HydrophobicContact CG2-CG 4.43Å; T38-F80 PolarHBondContact N-O 3.01Å; T38-F80 VanDerWaalsContact N-O 3.17Å; T38-F80 PolarHBondContact O-N 3.38Å
39L95.2Very high92.9Very high1 Ų158.7 Ų58.71%0.00529%0.285CS..EExtended strand (participates in β ladder)trans-82.1121.4164-72.1178.7000109.9P41 D42 T47 F68 D74 K77 R78 I79 V103L39-P41 CarbonylContact O-C 3.53Å; L39-D42 WeakPolarHBondContact O-CA 3.3Å; L39-D42 WeakPolarHBondContact O-CB 3.26Å; L39-D42 PolarHBondContact O-N 2.88Å; L39-T47 HydrophobicContact CB-CG2 4.44Å; L39-T47 VanDerWaalsContact CB-OG1 3.32Å; L39-T47 WeakPolarHBondContact CB-OG1 3.39Å; L39-T47 HydrophobicContact CD1-CG2 3.64Å; L39-T47 HydrophobicContact CG-CG2 3.86Å; L39-T47 PolarHBondContact N-OG1 2.97Å; L39-F68 HydrophobicContact CD1-CD2 4.43Å; L39-F68 HydrophobicContact CD1-CE2 3.81Å; L39-F68 HydrophobicContact CD1-CZ 4.46Å; L39-F68 HydrophobicContact CD2-CE2 3.86Å; L39-F68 HydrophobicContact CD2-CZ 3.84Å; L39-F68 HydrophobicContact CG-CE2 3.82Å; L39-F68 HydrophobicContact CG-CZ 3.96Å; L39-D74 HydrophobicContact CD1-CB 4.28Å; L39-K77 HydrophobicContact CB-CB 4.5Å; L39-K77 HydrophobicContact CB-CD 4.15Å; L39-K77 HydrophobicContact CD1-CD 4.44Å; L39-R78 CarbonylContact C-O 3.57Å; L39-R78 VanDerWaalsContact CA-O 3.31Å; L39-R78 WeakPolarHBondContact CA-O 3.49Å; L39-I79 HydrophobicContact CD2-CG1 3.85Å; L39-V103 HydrophobicContact CD2-CG2 3.74Å
40M93.5Very high92.9Very high61 Ų6158.2 Ų58.230%0.327%0.272SS..EExtended strand (participates in β ladder)trans-104.4132.7179.1-172.8-179.1-6700111.6K77 R78 F80M40-K77 CarbonylContact O-C 3.57Å; M40-K77 VanDerWaalsContact O-CA 3.29Å; M40-K77 WeakPolarHBondContact O-CA 3.23Å; M40-K77 WeakPolarHBondContact O-CB 3.43Å; M40-R78 PolarHBondContact N-O 3.31Å; M40-R78 PolarHBondContact O-N 3.19Å; M40-F80 HydrophobicContact CB-CB 4.23Å; M40-F80 HydrophobicContact CE-CB 4.16Å; M40-F80 HydrophobicContact CE-CD1 3.68Å; M40-F80 HydrophobicContact CE-CD2 3.97Å; M40-F80 HydrophobicContact CE-CE1 3.99Å; M40-F80 HydrophobicContact CE-CE2 4.26Å; M40-F80 HydrophobicContact CE-CG 3.66Å; M40-F80 HydrophobicContact CE-CZ 4.27Å
41P91.4Very high92.9Very high71 Ų7156.9 Ų56.946%0.46126%0.263SS..SBendcis-67.9141.6-9.129.6-35.5000112.6L39L39-P41 CarbonylContact O-C 3.53Å
42D80.7Confident92.9Very high29 Ų2965.1 Ų65.116%0.15530%0.302CS..  trans-107.263.5-178-156.41.8000111.1T38 L39 E44 K45 R46 Q48T38-D42 VanDerWaalsContact OG1-CB 3.23Å; T38-D42 WeakPolarHBondContact OG1-CB 3.3Å; T38-D42 VanDerWaalsContact OG1-CG 3.25Å; T38-D42 PolarHBondContact OG1-OD2 3.31Å; L39-D42 WeakPolarHBondContact O-CA 3.3Å; L39-D42 WeakPolarHBondContact O-CB 3.26Å; L39-D42 PolarHBondContact O-N 2.88Å; D42-E44 VanDerWaalsContact C-N 3.27Å; D42-E44 PolarHBondContact O-N 2.84Å; D42-K45 PolarHBondContact O-N 3.42Å; D42-K45 WeakPolarHBondContact OD1-CA 3.33Å; D42-K45 PolarHBondContact OD1-N 3.37Å; D42-R46 PolarHBondContact OD1-N 3.27Å; D42-Q48 WeakPolarHBondContact OD2-CG 3.31Å; D42-Q48 PolarHBondContact OD2-NE2 2.84Å
43E81.4Confident92.9Very high170 Ų17065.5 Ų65.579%0.79431%0.305SS*.THydrogen-bonded Turntrans-61.9-38.6-175.5-65.2178.5-172.500111.8
44E82Confident92.9Very high122 Ų12267.2 Ų67.257%0.5732%0.315SS*.THydrogen-bonded Turntrans-86.3-6.2-177.7-66164.1-163.400113.5D42 R46D42-E44 VanDerWaalsContact C-N 3.27Å; D42-E44 PolarHBondContact O-N 2.84Å; E44-R46 HydrophobicContact CB-CB 4.29Å; E44-R46 PolarHBondContact O-N 2.79Å; E44-R46 VanDerWaalsContact O-N 3.08Å
45K84.5Confident92.8Very high146 Ų14671.4 Ų71.464%0.63534%0.343SS*.  trans5326-174.3-52.9-173.4-179.3171.10113.8D42 T47 Q48D42-K45 PolarHBondContact O-N 3.42Å; D42-K45 WeakPolarHBondContact OD1-CA 3.33Å; D42-K45 PolarHBondContact OD1-N 3.37Å; K45-T47 VanDerWaalsContact C-N 3.26Å; K45-T47 PolarHBondContact O-N 2.94Å; K45-Q48 HydrophobicContact CB-CG 4.26Å
46R87Confident92.8Very high87 Ų8773.7 Ų73.733%0.32837%0.367SS..THydrogen-bonded Turntrans-69.9-24-171.6-174.7174.463.380.61.5112.8D42 E44 E69 D74D42-R46 PolarHBondContact OD1-N 3.27Å; E44-R46 HydrophobicContact CB-CB 4.29Å; E44-R46 PolarHBondContact O-N 2.79Å; E44-R46 VanDerWaalsContact O-N 3.08Å; R46-E69 PolarHBondContact NH1-O 3.21Å; R46-E69 PolarHBondContact NH2-O 2.88Å; R46-D74 IonicContact CZ-OD2 3.89Å; R46-D74 IonicContact NH2-OD1 3.05Å; R46-D74 PolarHBondContact NH2-OD1 3.18Å; R46-D74 IonicContact NH2-OD2 3.82Å; R46-D74 PolarHBondContact NH2-OD2 3.26Å
47T88.1Confident92.8Very high9 Ų970.7 Ų70.76%0.05536%0.361CS..THydrogen-bonded Turntrans-123.622.4-16657.30000113.8L37 T38 L39 K45 Y49 F68L37-T47 VanDerWaalsContact O-O 3.08Å; T38-T47 WeakPolarHBondContact CA-O 3.36Å; L39-T47 HydrophobicContact CB-CG2 4.44Å; L39-T47 VanDerWaalsContact CB-OG1 3.32Å; L39-T47 WeakPolarHBondContact CB-OG1 3.39Å; L39-T47 HydrophobicContact CD1-CG2 3.64Å; L39-T47 HydrophobicContact CG-CG2 3.86Å; L39-T47 PolarHBondContact N-OG1 2.97Å; K45-T47 VanDerWaalsContact C-N 3.26Å; K45-T47 PolarHBondContact O-N 2.94Å; T47-Y49 PolarHBondContact O-N 3.39Å; T47-F68 HydrophobicContact CG2-CB 4.38Å; T47-F68 HydrophobicContact CG2-CD1 4.44Å; T47-F68 HydrophobicContact CG2-CD2 3.82Å; T47-F68 HydrophobicContact CG2-CE2 4.15Å; T47-F68 HydrophobicContact CG2-CG 3.98Å
48Q93.3Very high92.9Very high119 Ų11973.1 Ų73.156%0.55637%0.374SS*.  trans-78.9115.8-178.4-59.3-170.3-6.500111.4L37 D42 K45L37-Q48 WeakPolarHBondContact O-CA 3.32Å; D42-Q48 WeakPolarHBondContact OD2-CG 3.31Å; D42-Q48 PolarHBondContact OD2-NE2 2.84Å; K45-Q48 HydrophobicContact CB-CG 4.26Å
49Y95.9Very high93Very high86 Ų8674.1 Ų74.134%0.33739%0.385SS..EExtended strand (participates in β ladder)trans-124.3144.2172.1178-84.5000110.7R36 L37 T47 S51 L64 V66R36-Y49 CarbonylContact C-O 3.49Å; R36-Y49 VanDerWaalsContact CA-O 3.24Å; R36-Y49 WeakPolarHBondContact CA-O 3.39Å; L37-Y49 HydrophobicContact CD1-CD1 4.18Å; L37-Y49 PolarHBondContact N-O 2.71Å; L37-Y49 PolarHBondContact O-N 3.29Å; T47-Y49 PolarHBondContact O-N 3.39Å; Y49-S51 VanDerWaalsContact CE1-N 3.35Å; Y49-L64 HydrophobicContact CD1-CD1 4.2Å; Y49-L64 HydrophobicContact CD1-CD2 4.03Å; Y49-L64 HydrophobicContact CE1-CD1 3.22Å; Y49-L64 HydrophobicContact CE1-CD2 3.57Å; Y49-L64 HydrophobicContact CE1-CG 4.01Å; Y49-L64 HydrophobicContact CE2-CD1 4.29Å; Y49-L64 WeakPolarHBondContact OH-CD1 3.49Å; Y49-V66 HydrophobicContact CD1-CG2 3.66Å; Y49-V66 HydrophobicContact CD2-CG1 4.3Å; Y49-V66 HydrophobicContact CD2-CG2 3.74Å; Y49-V66 HydrophobicContact CE1-CG2 3.87Å; Y49-V66 HydrophobicContact CE2-CG2 3.92Å; Y49-V66 HydrophobicContact CG-CG1 4.25Å; Y49-V66 HydrophobicContact CG-CG2 3.61Å
50K96.8Very high93.1Very high117 Ų11774 Ų7451%0.50939%0.385SS..EExtended strand (participates in β ladder)trans-133128.4173.5-178.4-168.8167.7-169.40108.8Y34 I35 R36Y34-K50 HydrophobicContact CD2-CD 4.42Å; Y34-K50 HydrophobicContact CD2-CG 3.9Å; Y34-K50 HydrophobicContact CE2-CD 4.34Å; Y34-K50 HydrophobicContact CE2-CG 4.15Å; I35-K50 WeakPolarHBondContact O-CA 3.35Å; R36-K50 HydrophobicContact CG-CG 4.38Å
51S98.1Very high93.4Very high11 Ų1174.5 Ų74.58%0.07739%0.391CS..PPolyproline II helixtrans-77.7169.7175.375.30000112.3I35 Y49I35-S51 PolarHBondContact N-OG 3.31Å; I35-S51 PolarHBondContact O-N 3.32Å; Y49-S51 VanDerWaalsContact CE1-N 3.35Å
52E97.6Very high93.7Very high173 Ų17372.3 Ų72.381%0.80837%0.374SS*.PPolyproline II helixtrans-61.4162.7158.9-61.2-169.5153.900111.4Y34Y34-E52 WeakPolarHBondContact CB-O 3.47Å
53V98.4Very high94.5Very high40 Ų4076.5 Ų76.524%0.24240%0.396CS..PPolyproline II helixtrans-90.6126.6177.5179.30000108.6N32 A33 Y34 P55 R86N32-V53 HydrophobicContact CB-CG1 3.74Å; A33-V53 CarbonylContact O-C 3.49Å; A33-V53 WeakPolarHBondContact O-CA 3.45Å; Y34-V53 HydrophobicContact CD1-CG2 4.09Å; Y34-V53 HydrophobicContact CG-CG2 4.26Å; V53-P55 VanDerWaalsContact O-CD 3.3Å; V53-P55 WeakPolarHBondContact O-CD 3.49Å; V53-R86 HydrophobicContact CG1-CB 4.33Å; V53-R86 HydrophobicContact CG2-CB 4.24Å
54V98.5Very high95.2Very high36 Ų3668.9 Ų68.922%0.21836%0.361CS..BIsolated β-bridgetrans-89.4106167.9-176.30000107.6N32 A33 P60 V61 F62N32-V54 CarbonylContact C-O 3.13Å; N32-V54 WeakPolarHBondContact CA-O 3.43Å; A33-V54 PolarHBondContact N-O 3.47Å; A33-V54 PolarHBondContact O-N 2.97Å; V54-P60 HydrophobicContact CB-CB 3.77Å; V54-P60 HydrophobicContact CG1-CB 3.65Å; V54-P60 HydrophobicContact CG2-CB 4.2Å; V54-V61 WeakPolarHBondContact CG2-O 3.48Å; V54-F62 HydrophobicContact CG2-CD1 3.8Å; V54-F62 HydrophobicContact CG2-CE1 4.02Å
55P97.9Very high96Very high94 Ų9468.1 Ų68.161%0.6136%0.361SS*.THydrogen-bonded Turntrans-77.2149.7-174.432.2-35.1000112.1N32 V53 S57N32-P55 WeakPolarHBondContact OD1-CA 3.48Å; V53-P55 VanDerWaalsContact O-CD 3.3Å; V53-P55 WeakPolarHBondContact O-CD 3.49Å; P55-S57 PolarHBondContact O-N 2.96Å
56G97.8Very high96.5Very high49 Ų4962.1 Ų62.151%0.50534%0.337SS..THydrogen-bonded Turntrans62.530.8163.300000116.7C31 N32C31-G56 PolarHBondContact O-N 3.21Å; C31-G56 VanDerWaalsContact O-N 3.09Å; N32-G56 PolarHBondContact OD1-N 2.88Å
57S98.3Very high97Very high34 Ų3461.3 Ų61.324%0.23834%0.344CS..  trans-137.1132.7-177-176.10000114C31 P55 A59C31-S57 WeakPolarHBondContact CB-O 3.49Å; C31-S57 PolarHBondContact O-N 2.79Å; P55-S57 PolarHBondContact O-N 2.96Å; S57-A59 VanDerWaalsContact C-N 3.35Å; S57-A59 PolarHBondContact OG-N 3.02Å; S57-A59 VanDerWaalsContact OG-N 3.07Å; S57-A59 PolarHBondContact OG-O 2.97Å
58N98.3Very high97.3Very high54 Ų5462 Ų6229%0.28935%0.346SS..SBendtrans-90.2-3.3169.6-62.5-26000112.7R20 Y21 L22 T29 S30 C31 P60R20-N58 CarbonylContact C-O 3.6Å; Y21-N58 PolarHBondContact N-O 3.33Å; Y21-N58 VanDerWaalsContact N-O 3.09Å; L22-N58 PolarHBondContact N-O 3.21Å; T29-N58 PolarHBondContact O-ND2 3.35Å; S30-N58 VanDerWaalsContact CA-OD1 3.27Å; S30-N58 WeakPolarHBondContact CA-OD1 3.42Å; C31-N58 PolarHBondContact N-OD1 3.31Å; C31-N58 VanDerWaalsContact N-OD1 3.1Å; N58-P60 VanDerWaalsContact C-CD 3.46Å
59A98.2Very high97.3Very high47 Ų4761.3 Ų61.339%0.38834%0.343SS..SBendtrans-132.860.7172.400000110A19 S57A19-A59 CarbonylContact O-C 3.57Å; A19-A59 VanDerWaalsContact O-CA 3.23Å; A19-A59 WeakPolarHBondContact O-CA 3.27Å; S57-A59 VanDerWaalsContact C-N 3.35Å; S57-A59 PolarHBondContact OG-N 3.02Å; S57-A59 VanDerWaalsContact OG-N 3.07Å; S57-A59 PolarHBondContact OG-O 2.97Å
60P98.5Very high97.3Very high0 Ų058.2 Ų58.20%033%0.333CS..  trans-67.5140.5-174.829.8-37.3000111.2Q18 A19 L22 A33 V54 N58 F62Q18-P60 CarbonylContact C-O 3.37Å; Q18-P60 VanDerWaalsContact CA-O 3.25Å; Q18-P60 WeakPolarHBondContact CA-O 3.29Å; Q18-P60 VanDerWaalsContact CB-O 3.27Å; Q18-P60 WeakPolarHBondContact CB-O 3.23Å; A19-P60 HydrophobicContact CB-CG 4.03Å; A19-P60 PolarHBondContact N-O 2.89Å; L22-P60 HydrophobicContact CD1-CG 3.54Å; A33-P60 HydrophobicContact CB-CB 4.11Å; A33-P60 HydrophobicContact CB-CG 3.74Å; V54-P60 HydrophobicContact CB-CB 3.77Å; V54-P60 HydrophobicContact CG1-CB 3.65Å; V54-P60 HydrophobicContact CG2-CB 4.2Å; N58-P60 VanDerWaalsContact C-CD 3.46Å; P60-F62 HydrophobicContact CB-CE1 4.1Å; P60-F62 HydrophobicContact CB-CE2 4.14Å; P60-F62 HydrophobicContact CB-CZ 3.79Å; P60-F62 HydrophobicContact CG-CE1 4.19Å; P60-F62 HydrophobicContact CG-CE2 3.66Å; P60-F62 HydrophobicContact CG-CZ 3.4Å; P60-F62 VanDerWaalsContact CG-CZ 3.4Å
61V98.5Very high97.2Very high70 Ų7054.4 Ų54.442%0.42432%0.318SS..EExtended strand (participates in β ladder)trans-101118.5169.1-177.80000107.4Q18 V54 N63Q18-V61 HydrophobicContact CB-CB 4.44Å; Q18-V61 HydrophobicContact CB-CG2 4.1Å; V54-V61 WeakPolarHBondContact CG2-O 3.48Å; V61-N63 WeakPolarHBondContact CG1-ND2 3.29Å
62F98.2Very high96.9Very high26 Ų2659.5 Ų59.511%0.11435%0.351CS..EExtended strand (participates in β ladder)trans-97.6-34.5-177.3-58.9-75.2000112.5I16 D17 A19 A33 I35 V54 P60 L64 V83I16-F62 HydrophobicContact CG2-CD2 4.17Å; D17-F62 WeakPolarHBondContact O-CA 3.32Å; D17-F62 PolarHBondContact O-N 3.22Å; A19-F62 HydrophobicContact CB-CE2 3.99Å; A33-F62 HydrophobicContact CB-CE1 4.06Å; A33-F62 HydrophobicContact CB-CZ 3.87Å; I35-F62 HydrophobicContact CD1-CB 4.35Å; I35-F62 HydrophobicContact CD1-CD1 4.08Å; I35-F62 HydrophobicContact CD1-CD2 3.57Å; I35-F62 HydrophobicContact CD1-CE1 4.24Å; I35-F62 HydrophobicContact CD1-CE2 3.73Å; I35-F62 HydrophobicContact CD1-CG 3.73Å; I35-F62 HydrophobicContact CD1-CZ 4.06Å; I35-F62 HydrophobicContact CG1-CD1 3.88Å; I35-F62 HydrophobicContact CG1-CD2 4.19Å; I35-F62 HydrophobicContact CG1-CE1 3.77Å; I35-F62 HydrophobicContact CG1-CE2 4.07Å; I35-F62 HydrophobicContact CG1-CG 4.07Å; I35-F62 HydrophobicContact CG1-CZ 3.86Å; V54-F62 HydrophobicContact CG2-CD1 3.8Å; V54-F62 HydrophobicContact CG2-CE1 4.02Å; P60-F62 HydrophobicContact CB-CE1 4.1Å; P60-F62 HydrophobicContact CB-CE2 4.14Å; P60-F62 HydrophobicContact CB-CZ 3.79Å; P60-F62 HydrophobicContact CG-CE1 4.19Å; P60-F62 HydrophobicContact CG-CE2 3.66Å; P60-F62 HydrophobicContact CG-CZ 3.4Å; P60-F62 VanDerWaalsContact CG-CZ 3.4Å; F62-L64 HydrophobicContact CB-CB 4.23Å; F62-L64 PolarHBondContact O-N 3.17Å; F62-L64 VanDerWaalsContact O-N 3.11Å; F62-V83 HydrophobicContact CZ-CG1 4.33Å
63N96.8Very high96.7Very high116 Ų11656.7 Ų56.762%0.6234%0.338SS*.EExtended strand (participates in β ladder)trans46.440.5-175.7-69.7-32.9000113I16 D17 V61I16-N63 PolarHBondContact O-N 2.99Å; D17-N63 PolarHBondContact O-N 3.37Å; D17-N63 VanDerWaalsContact O-N 3.17Å; D17-N63 PolarHBondContact OD1-OD1 3.47Å; V61-N63 WeakPolarHBondContact CG1-ND2 3.29Å
64L97.4Very high96.6Very high10 Ų1054.8 Ų54.85%0.05233%0.326CS..EExtended strand (participates in β ladder)trans-87.5132.2-172.217360.6000110.5S15 I16 I35 L37 Y49 F62 V66S15-L64 CarbonylContact C-O 3.56Å; S15-L64 VanDerWaalsContact CA-O 3.26Å; S15-L64 WeakPolarHBondContact CA-O 3.29Å; I16-L64 HydrophobicContact CB-CB 4.27Å; I16-L64 HydrophobicContact CD1-CD2 4.34Å; I16-L64 PolarHBondContact N-O 3.48Å; I16-L64 PolarHBondContact O-N 3.5Å; I35-L64 HydrophobicContact CB-CD2 4.27Å; I35-L64 HydrophobicContact CG2-CD2 4.18Å; L37-L64 HydrophobicContact CD1-CD2 3.84Å; Y49-L64 HydrophobicContact CD1-CD1 4.2Å; Y49-L64 HydrophobicContact CD1-CD2 4.03Å; Y49-L64 HydrophobicContact CE1-CD1 3.22Å; Y49-L64 HydrophobicContact CE1-CD2 3.57Å; Y49-L64 HydrophobicContact CE1-CG 4.01Å; Y49-L64 HydrophobicContact CE2-CD1 4.29Å; Y49-L64 WeakPolarHBondContact OH-CD1 3.49Å; F62-L64 HydrophobicContact CB-CB 4.23Å; F62-L64 PolarHBondContact O-N 3.17Å; F62-L64 VanDerWaalsContact O-N 3.11Å; L64-V66 HydrophobicContact CD1-CG2 3.63Å; L64-V66 HydrophobicContact CD2-CG2 4.23Å; L64-V66 HydrophobicContact CG-CG2 3.93Å
65N97.2Very high96.4Very high106 Ų10656.1 Ų56.157%0.56733%0.332SS*.EExtended strand (participates in β ladder)trans-127.2125.7168-69.5-74.5000109.7I14 S15I14-N65 WeakPolarHBondContact O-CA 3.39Å; S15-N65 WeakPolarHBondContact CB-OD1 3.28Å; S15-N65 PolarHBondContact OG-OD1 3.2Å
66V96.6Very high96.3Very high21 Ų2162.5 Ų62.513%0.12734%0.344CS..EExtended strand (participates in β ladder)trans-132.4135.6177.7-176.70000108.7I14 L37 Y49 L64I14-V66 PolarHBondContact N-O 2.91Å; I14-V66 PolarHBondContact O-N 3.29Å; L37-V66 HydrophobicContact CD1-CB 4.07Å; L37-V66 HydrophobicContact CD1-CG2 3.74Å; Y49-V66 HydrophobicContact CD1-CG2 3.66Å; Y49-V66 HydrophobicContact CD2-CG1 4.3Å; Y49-V66 HydrophobicContact CD2-CG2 3.74Å; Y49-V66 HydrophobicContact CE1-CG2 3.87Å; Y49-V66 HydrophobicContact CE2-CG2 3.92Å; Y49-V66 HydrophobicContact CG-CG1 4.25Å; Y49-V66 HydrophobicContact CG-CG2 3.61Å; L64-V66 HydrophobicContact CD1-CG2 3.63Å; L64-V66 HydrophobicContact CD2-CG2 4.23Å; L64-V66 HydrophobicContact CG-CG2 3.93Å
67S95.9Very high96.2Very high70 Ų7061.6 Ų61.649%0.4933%0.326SS..EExtended strand (participates in β ladder)trans-125.4142174.8-60.20000111.2L12 T13L12-S67 CarbonylContact O-C 3.58Å; L12-S67 WeakPolarHBondContact O-CA 3.45Å; T13-S67 PolarHBondContact OG1-OG 2.81Å
68F94.7Very high96.1Very high22 Ų2262.9 Ų62.910%0.09633%0.326CS..EExtended strand (participates in β ladder)trans-150.3159.8170.659.7-97.2000110.9L12 I14 L39 T47 V70 I79L12-F68 HydrophobicContact CB-CE2 4.43Å; L12-F68 HydrophobicContact CD2-CE1 4.22Å; L12-F68 HydrophobicContact CD2-CE2 3.87Å; L12-F68 HydrophobicContact CD2-CZ 3.55Å; L12-F68 HydrophobicContact CG-CZ 4.33Å; L12-F68 PolarHBondContact N-O 2.88Å; L12-F68 PolarHBondContact O-N 2.87Å; I14-F68 HydrophobicContact CD1-CE1 3.64Å; I14-F68 HydrophobicContact CD1-CZ 4.18Å; L39-F68 HydrophobicContact CD1-CD2 4.43Å; L39-F68 HydrophobicContact CD1-CE2 3.81Å; L39-F68 HydrophobicContact CD1-CZ 4.46Å; L39-F68 HydrophobicContact CD2-CE2 3.86Å; L39-F68 HydrophobicContact CD2-CZ 3.84Å; L39-F68 HydrophobicContact CG-CE2 3.82Å; L39-F68 HydrophobicContact CG-CZ 3.96Å; T47-F68 HydrophobicContact CG2-CB 4.38Å; T47-F68 HydrophobicContact CG2-CD1 4.44Å; T47-F68 HydrophobicContact CG2-CD2 3.82Å; T47-F68 HydrophobicContact CG2-CE2 4.15Å; T47-F68 HydrophobicContact CG2-CG 3.98Å; F68-V70 HydrophobicContact CD2-CG2 4.38Å; F68-V70 HydrophobicContact CE2-CG2 4.01Å; F68-I79 HydrophobicContact CZ-CG1 4.39Å
69E94.7Very high96.1Very high106 Ų10660.4 Ų60.450%0.49531%0.312SS..EExtended strand (participates in β ladder)trans-77.9130.7174.7-172176.6-160.900110.8M11 R46 L71M11-E69 HydrophobicContact SD-CB 3.89Å; M11-E69 HydrophobicContact SD-CG 4.26Å; R46-E69 PolarHBondContact NH1-O 3.21Å; R46-E69 PolarHBondContact NH2-O 2.88Å; E69-L71 HydrophobicContact CG-CD2 3.85Å
70V94.7Very high96Very high20 Ų2059 Ų5912%0.12130%0.298CS..  trans-94.1115.9170.9177.90000107.8L7 G10 L12 F68 D74 V103L7-V70 HydrophobicContact CD1-CB 4.24Å; L7-V70 HydrophobicContact CD1-CG2 3.98Å; G10-V70 PolarHBondContact O-N 3.17Å; L12-V70 HydrophobicContact CB-CG2 3.59Å; L12-V70 HydrophobicContact CD2-CG2 4.06Å; L12-V70 HydrophobicContact CG-CG2 4.49Å; F68-V70 HydrophobicContact CD2-CG2 4.38Å; F68-V70 HydrophobicContact CE2-CG2 4.01Å; V70-D74 HydrophobicContact CG1-CB 4.21Å; V70-V103 HydrophobicContact CG1-CG1 3.51Å
71L94.3Very high96Very high38 Ų3859 Ų5920%0.19930%0.298CS..  trans-92.2157.2-178.8-56.2174000110.4E69 E73 D74E69-L71 HydrophobicContact CG-CD2 3.85Å; L71-E73 HydrophobicContact CB-CG 3.98Å; L71-E73 WeakPolarHBondContact CB-OE1 3.46Å; L71-E73 WeakPolarHBondContact CB-OE2 3.01Å; L71-E73 VanDerWaalsContact CD1-OE1 3.24Å; L71-E73 WeakPolarHBondContact CD1-OE1 3.34Å; L71-E73 PolarHBondContact O-N 2.84Å; L71-D74 PolarHBondContact N-OD2 3.48Å; L71-D74 VanDerWaalsContact O-CB 3.32Å; L71-D74 WeakPolarHBondContact O-CB 3.46Å; L71-D74 PolarHBondContact O-N 2.89Å
72P93.4Very high96Very high117 Ų11755.9 Ų55.976%0.7628%0.279SS*.G310 helixtrans-53.3-36177.4-2836.4000114.2D74 D75P72-D74 PolarHBondContact O-N 2.76Å; P72-D75 PolarHBondContact O-N 2.93Å
73E93.4Very high96Very high115 Ų11554.6 Ų54.654%0.53727%0.273SS..G310 helixtrans-68.1-15.6176.658.1-93.4-144.600114.1L71 D75L71-E73 HydrophobicContact CB-CG 3.98Å; L71-E73 WeakPolarHBondContact CB-OE1 3.46Å; L71-E73 WeakPolarHBondContact CB-OE2 3.01Å; L71-E73 VanDerWaalsContact CD1-OE1 3.24Å; L71-E73 WeakPolarHBondContact CD1-OE1 3.34Å; L71-E73 PolarHBondContact O-N 2.84Å; E73-D75 VanDerWaalsContact C-N 3.28Å; E73-D75 PolarHBondContact O-N 2.92Å
74D94.6Very high96.1Very high0 Ų051.6 Ų51.60%025%0.253CS..G310 helixtrans-80.7-4.3177.8-61-41.6000113.2L39 R46 V70 L71 P72 R76 K77 V103L39-D74 HydrophobicContact CD1-CB 4.28Å; R46-D74 IonicContact CZ-OD2 3.89Å; R46-D74 IonicContact NH2-OD1 3.05Å; R46-D74 PolarHBondContact NH2-OD1 3.18Å; R46-D74 IonicContact NH2-OD2 3.82Å; R46-D74 PolarHBondContact NH2-OD2 3.26Å; V70-D74 HydrophobicContact CG1-CB 4.21Å; L71-D74 PolarHBondContact N-OD2 3.48Å; L71-D74 VanDerWaalsContact O-CB 3.32Å; L71-D74 WeakPolarHBondContact O-CB 3.46Å; L71-D74 PolarHBondContact O-N 2.89Å; P72-D74 PolarHBondContact O-N 2.76Å; D74-R76 PolarHBondContact O-N 3.37Å; D74-K77 HydrophobicContact CB-CD 4.24Å; D74-K77 WeakPolarHBondContact O-CA 3.49Å; D74-K77 VanDerWaalsContact O-CB 3.31Å; D74-K77 WeakPolarHBondContact O-CB 3.41Å; D74-K77 PolarHBondContact O-N 3.45Å; D74-K77 WeakPolarHBondContact OD1-CD 3.34Å; D74-K77 WeakPolarHBondContact OD1-CE 3.4Å; D74-K77 IonicContact OD1-NZ 2.75Å; D74-K77 PolarHBondContact OD1-NZ 2.82Å; D74-V103 HydrophobicContact CB-CG1 4.31Å; D74-V103 WeakPolarHBondContact O-CB 3.47Å; D74-V103 WeakPolarHBondContact O-CG1 3.41Å
75D94.2Very high96.1Very high63 Ų6351.5 Ų51.534%0.33725%0.253SS..THydrogen-bonded Turntrans-48-41.4-174.3176.969.4000113.5P72 E73 R104P72-D75 PolarHBondContact O-N 2.93Å; E73-D75 VanDerWaalsContact C-N 3.28Å; E73-D75 PolarHBondContact O-N 2.92Å; D75-R104 WeakPolarHBondContact O-CB 3.32Å; D75-R104 PolarHBondContact O-N 2.91Å; D75-R104 WeakPolarHBondContact OD1-CB 3.32Å
76R95.4Very high96.2Very high228 Ų22851.4 Ų51.486%0.8624%0.244SC*.THydrogen-bonded Turntrans-86.9-7.1-178.6-61.6-177.9-177.6172.71.3114.1D74D74-R76 PolarHBondContact O-N 3.37Å
77K96.1Very high96.2Very high30 Ų3052.6 Ų52.613%0.1325%0.25CC..  trans-80.4171.5-179.1-60.8-174.6-172.4161.60111.3L39 M40 D74 V103L39-K77 HydrophobicContact CB-CB 4.5Å; L39-K77 HydrophobicContact CB-CD 4.15Å; L39-K77 HydrophobicContact CD1-CD 4.44Å; M40-K77 CarbonylContact O-C 3.57Å; M40-K77 VanDerWaalsContact O-CA 3.29Å; M40-K77 WeakPolarHBondContact O-CA 3.23Å; M40-K77 WeakPolarHBondContact O-CB 3.43Å; D74-K77 HydrophobicContact CB-CD 4.24Å; D74-K77 WeakPolarHBondContact O-CA 3.49Å; D74-K77 VanDerWaalsContact O-CB 3.31Å; D74-K77 WeakPolarHBondContact O-CB 3.41Å; D74-K77 PolarHBondContact O-N 3.45Å; D74-K77 WeakPolarHBondContact OD1-CD 3.34Å; D74-K77 WeakPolarHBondContact OD1-CE 3.4Å; D74-K77 IonicContact OD1-NZ 2.75Å; D74-K77 PolarHBondContact OD1-NZ 2.82Å; K77-V103 HydrophobicContact CB-CG2 4.29Å; K77-V103 WeakPolarHBondContact O-CG2 3.39Å; K77-V103 PolarHBondContact O-N 3.32Å
78R97.1Very high96.2Very high62 Ų6252.5 Ų52.523%0.23425%0.254CS..EExtended strand (participates in β ladder)trans-128.3137177.8-53.4-174.172.993.95111.1L39 M40 F80 A100 F101 H126L39-R78 CarbonylContact C-O 3.57Å; L39-R78 VanDerWaalsContact CA-O 3.31Å; L39-R78 WeakPolarHBondContact CA-O 3.49Å; M40-R78 PolarHBondContact N-O 3.31Å; M40-R78 PolarHBondContact O-N 3.19Å; R78-F80 PolarHBondContact O-N 3.32Å; R78-A100 HydrophobicContact CB-CB 4.2Å; R78-A100 PolarHBondContact NH2-O 3.02Å; R78-F101 CarbonylContact C-O 3.59Å; R78-F101 WeakPolarHBondContact CA-O 3.27Å; R78-F101 WeakPolarHBondContact CB-O 3.47Å; R78-H126 PolarHBondContact NH1-O 2.93Å; R78-H126 PolarHBondContact NH2-O 2.76Å
79I97.3Very high96.2Very high1 Ų157.7 Ų57.71%0.00529%0.287CS..EExtended strand (participates in β ladder)trans-73.5107.6167.2-57.2144.7000107.2M5 L12 I14 L39 F68 V81 A100 F101 V103 L106M5-I79 HydrophobicContact CE-CB 4.4Å; M5-I79 HydrophobicContact CE-CG2 3.67Å; M5-I79 HydrophobicContact SD-CD1 3.93Å; M5-I79 HydrophobicContact SD-CG2 4.29Å; L12-I79 HydrophobicContact CD2-CD1 3.39Å; L12-I79 HydrophobicContact CD2-CG1 3.8Å; I14-I79 HydrophobicContact CD1-CG2 3.48Å; I14-I79 VanDerWaalsContact CD1-CG2 3.48Å; L39-I79 HydrophobicContact CD2-CG1 3.85Å; F68-I79 HydrophobicContact CZ-CG1 4.39Å; I79-V81 HydrophobicContact CG2-CG2 4.46Å; I79-A100 CarbonylContact O-C 3.53Å; I79-A100 VanDerWaalsContact O-CA 3.26Å; I79-A100 WeakPolarHBondContact O-CA 3.32Å; I79-F101 HydrophobicContact CB-CB 4.38Å; I79-F101 HydrophobicContact CD1-CB 4.4Å; I79-F101 PolarHBondContact N-O 2.85Å; I79-F101 PolarHBondContact O-N 2.99Å; I79-V103 HydrophobicContact CG1-CG2 4.24Å; I79-L106 HydrophobicContact CD1-CD2 3.45Å; I79-L106 VanDerWaalsContact CD1-CD2 3.45Å
80F97.4Very high96.3Very high19 Ų1956.5 Ų56.58%0.08329%0.287CS..EExtended strand (participates in β ladder)trans-98.5119-178.7-177.1-114.5000110.2L37 T38 M40 R78 C98 A100 R125L37-F80 WeakPolarHBondContact CA-O 3.5Å; T38-F80 HydrophobicContact CG2-CB 3.98Å; T38-F80 HydrophobicContact CG2-CD1 3.88Å; T38-F80 HydrophobicContact CG2-CG 4.43Å; T38-F80 PolarHBondContact N-O 3.01Å; T38-F80 VanDerWaalsContact N-O 3.17Å; T38-F80 PolarHBondContact O-N 3.38Å; M40-F80 HydrophobicContact CB-CB 4.23Å; M40-F80 HydrophobicContact CE-CB 4.16Å; M40-F80 HydrophobicContact CE-CD1 3.68Å; M40-F80 HydrophobicContact CE-CD2 3.97Å; M40-F80 HydrophobicContact CE-CE1 3.99Å; M40-F80 HydrophobicContact CE-CE2 4.26Å; M40-F80 HydrophobicContact CE-CG 3.66Å; M40-F80 HydrophobicContact CE-CZ 4.27Å; R78-F80 PolarHBondContact O-N 3.32Å; F80-C98 HydrophobicContact CD2-CB 4.47Å; F80-C98 HydrophobicContact CE2-CB 3.46Å; F80-C98 VanDerWaalsContact CE2-CB 3.46Å; F80-C98 HydrophobicContact CZ-CB 3.48Å; F80-C98 VanDerWaalsContact CZ-CB 3.48Å; F80-A100 HydrophobicContact CD2-CB 4.17Å; F80-R125 HydrophobicContact CE2-CG 3.93Å; F80-R125 HydrophobicContact CZ-CG 4.3Å
81V98.2Very high96.3Very high0 Ų060 Ų600%030%0.302CS..EExtended strand (participates in β ladder)trans-111.2125176.9-1700000108.3M1 M5 I16 I35 L37 I79 C98 M99 F101M1-V81 HydrophobicContact CE-CB 4.36Å; M1-V81 HydrophobicContact CE-CG1 3.46Å; M1-V81 VanDerWaalsContact CE-CG1 3.46Å; M5-V81 HydrophobicContact CE-CG2 4.08Å; I16-V81 HydrophobicContact CD1-CG1 3.54Å; I35-V81 HydrophobicContact CG2-CG1 4.12Å; L37-V81 HydrophobicContact CD2-CB 3.88Å; L37-V81 HydrophobicContact CD2-CG1 3.66Å; L37-V81 HydrophobicContact CD2-CG2 3.51Å; I79-V81 HydrophobicContact CG2-CG2 4.46Å; V81-C98 CarbonylContact O-C 3.57Å; V81-C98 WeakPolarHBondContact O-CA 3.48Å; V81-C98 VanDerWaalsContact O-CB 3.26Å; V81-C98 WeakPolarHBondContact O-CB 3.41Å; V81-M99 HydrophobicContact CB-CG 3.92Å; V81-M99 HydrophobicContact CG2-CG 4.34Å; V81-M99 PolarHBondContact N-O 3.06Å; V81-M99 PolarHBondContact O-N 2.86Å; V81-F101 HydrophobicContact CG2-CE2 4.48Å
82S98.1Very high96.4Very high3 Ų365.4 Ų65.42%0.02132%0.324CS..EExtended strand (participates in β ladder)trans-132.3138.8178.3570000111.5I35 R36 W84I35-S82 CarbonylContact C-O 3.58Å; I35-S82 WeakPolarHBondContact CA-O 3.49Å; R36-S82 PolarHBondContact N-O 3.4Å; R36-S82 PolarHBondContact O-N 3.05Å; R36-S82 PolarHBondContact O-OG 2.8Å; S82-W84 PolarHBondContact OG-NE1 3.45Å
83V98.6Very high96.6Very high0 Ų061.6 Ų61.60%031%0.306CS..EExtended strand (participates in β ladder)trans-109.1130.2177.7-174.50000108.1M1 L22 A33 Y34 I35 F62 L95 L96 G97 L118M1-V83 HydrophobicContact CE-CG2 4.4Å; M1-V83 HydrophobicContact SD-CG2 3.56Å; M1-V83 VanDerWaalsContact SD-CG2 3.56Å; L22-V83 HydrophobicContact CD1-CG1 4.22Å; A33-V83 HydrophobicContact CB-CG1 4.36Å; Y34-V83 WeakPolarHBondContact O-CA 3.19Å; I35-V83 HydrophobicContact CG1-CG2 4.43Å; F62-V83 HydrophobicContact CZ-CG1 4.33Å; V83-L95 WeakPolarHBondContact O-CD1 3.19Å; V83-L96 HydrophobicContact CG1-CD1 4.25Å; V83-L96 WeakPolarHBondContact O-CB 3.36Å; V83-L96 PolarHBondContact O-N 2.9Å; V83-G97 PolarHBondContact N-O 2.93Å; V83-G97 PolarHBondContact O-N 2.64Å; V83-L118 HydrophobicContact CB-CD1 4.07Å; V83-L118 HydrophobicContact CB-CD2 3.87Å; V83-L118 HydrophobicContact CG2-CD1 3.63Å; V83-L118 HydrophobicContact CG2-CD2 4.14Å
84W98.6Very high96.8Very high52 Ų5257.9 Ų57.920%0.19730%0.299CS..EExtended strand (participates in β ladder)trans-124.7150.9-173.1-6773.3000110.2A33 Y34 S82 G94 L95A33-W84 CarbonylContact C-O 3.55Å; A33-W84 VanDerWaalsContact CA-O 3.23Å; A33-W84 WeakPolarHBondContact CA-O 3.49Å; Y34-W84 HydrophobicContact CD1-CB 3.84Å; Y34-W84 HydrophobicContact CD2-CB 4.18Å; Y34-W84 HydrophobicContact CE1-CB 3.31Å; Y34-W84 HydrophobicContact CE1-CG 4.33Å; Y34-W84 HydrophobicContact CE2-CB 3.69Å; Y34-W84 AromaticContact CE2-CG 3.96Å; Y34-W84 HydrophobicContact CE2-CG 3.96Å; Y34-W84 HydrophobicContact CG-CB 4.25Å; Y34-W84 AromaticContact CZ-CG 3.76Å; Y34-W84 PolarHBondContact N-O 3.22Å; Y34-W84 PolarHBondContact O-N 3.34Å; S82-W84 PolarHBondContact OG-NE1 3.45Å; W84-G94 CarbonylContact C-O 3.06Å; W84-G94 VanDerWaalsContact CA-O 3.28Å; W84-G94 WeakPolarHBondContact CA-O 3.26Å; W84-L95 HydrophobicContact CD2-CB 4.35Å; W84-L95 HydrophobicContact CD2-CD1 4.28Å; W84-L95 HydrophobicContact CE3-CB 4.25Å; W84-L95 HydrophobicContact CG-CD1 4.48Å; W84-L95 HydrophobicContact CH2-CB 4.34Å; W84-L95 HydrophobicContact CZ2-CB 4.43Å; W84-L95 HydrophobicContact CZ2-CD1 4.26Å; W84-L95 HydrophobicContact CZ3-CB 4.25Å
85N98.6Very high96.9Very high8 Ų860.7 Ų60.74%0.04331%0.313CS..EExtended strand (participates in β ladder)trans-98.4132.6166.3-179.771.8000109.8P25 C31 N32 G93 G94 L96P25-N85 HydrophobicContact CG-CB 3.99Å; P25-N85 WeakPolarHBondContact CG-ND2 3.5Å; C31-N85 WeakPolarHBondContact CA-OD1 3.48Å; N32-N85 PolarHBondContact N-OD1 3Å; N32-N85 CarbonylContact O-C 3.37Å; N32-N85 WeakPolarHBondContact O-CA 3.43Å; N85-G93 CarbonylContact O-C 3.49Å; N85-G93 VanDerWaalsContact O-CA 3.32Å; N85-G93 WeakPolarHBondContact O-CA 3.24Å; N85-G94 PolarHBondContact N-O 2.86Å; N85-G94 PolarHBondContact O-N 2.77Å; N85-L96 HydrophobicContact CB-CD1 4.12Å; N85-L96 HydrophobicContact CB-CD2 3.92Å; N85-L96 HydrophobicContact CB-CG 4.01Å
86R98.3Very high97.1Very high104 Ų10459.9 Ų59.939%0.39231%0.309SS..EExtended strand (participates in β ladder)trans-93.2111.7166.8-174.1175.8-178.7-164-1.1109.2N32 Y34 V53 A88N32-R86 HydrophobicContact CB-CB 4.36Å; N32-R86 VanDerWaalsContact CB-O 3.27Å; N32-R86 WeakPolarHBondContact CB-O 3.26Å; N32-R86 PolarHBondContact ND2-O 3Å; N32-R86 PolarHBondContact O-N 3.3Å; Y34-R86 HydrophobicContact CD1-CB 4.2Å; Y34-R86 HydrophobicContact CE1-CB 4.08Å; V53-R86 HydrophobicContact CG1-CB 4.33Å; V53-R86 HydrophobicContact CG2-CB 4.24Å; R86-A88 PolarHBondContact O-N 3.36Å
87D97.5Very high97.2Very high46 Ų4649.1 Ų49.125%0.24627%0.268CS..  trans-59.8132.1177.9-176-101.7000111.2V89 T90 Q91 K92D87-V89 VanDerWaalsContact C-N 3.3Å; D87-V89 PolarHBondContact O-N 2.77Å; D87-V89 PolarHBondContact OD1-N 3.36Å; D87-V89 VanDerWaalsContact OD1-N 3.15Å; D87-T90 VanDerWaalsContact CB-OG1 3.3Å; D87-T90 WeakPolarHBondContact CB-OG1 3.39Å; D87-T90 VanDerWaalsContact CG-OG1 3.23Å; D87-T90 WeakPolarHBondContact OD1-CB 3.35Å; D87-T90 WeakPolarHBondContact OD1-CG2 3.39Å; D87-T90 PolarHBondContact OD1-N 2.67Å; D87-T90 PolarHBondContact OD1-OG1 2.83Å; D87-Q91 WeakPolarHBondContact O-CA 3.1Å; D87-Q91 PolarHBondContact O-N 2.95Å; D87-K92 PolarHBondContact N-O 2.92Å
88A94.5Very high97.3Very high69 Ų6947.7 Ų47.757%0.5726%0.262SS*.THydrogen-bonded Turntrans-69.2-28.8-172.600000112.8R86 Q91R86-A88 PolarHBondContact O-N 3.36Å; A88-Q91 PolarHBondContact O-NE2 2.75Å
89V94.6Very high97.4Very high131 Ų13144.7 Ų44.779%0.79425%0.251SS*.THydrogen-bonded Turntrans-94-57.5-175.4-1780000110.3D87D87-V89 VanDerWaalsContact C-N 3.3Å; D87-V89 PolarHBondContact O-N 2.77Å; D87-V89 PolarHBondContact OD1-N 3.36Å; D87-V89 VanDerWaalsContact OD1-N 3.15Å
90T96.5Very high97.4Very high81 Ų8144.7 Ų44.750%0.49725%0.251SS..THydrogen-bonded Turntrans-83.8-13-174.367.40000113.6D87 K92D87-T90 VanDerWaalsContact CB-OG1 3.3Å; D87-T90 WeakPolarHBondContact CB-OG1 3.39Å; D87-T90 VanDerWaalsContact CG-OG1 3.23Å; D87-T90 WeakPolarHBondContact OD1-CB 3.35Å; D87-T90 WeakPolarHBondContact OD1-CG2 3.39Å; D87-T90 PolarHBondContact OD1-N 2.67Å; D87-T90 PolarHBondContact OD1-OG1 2.83Å; T90-K92 PolarHBondContact O-N 2.96Å; T90-K92 PolarHBondContact OG1-N 2.78Å
91Q95.9Very high97.5Very high93 Ų9344 Ų4444%0.43525%0.247SC..  trans62.57.2-177.1-56.2-64.9-4800114.4D87 A88D87-Q91 WeakPolarHBondContact O-CA 3.1Å; D87-Q91 PolarHBondContact O-N 2.95Å; A88-Q91 PolarHBondContact O-NE2 2.75Å
92K96.6Very high97.4Very high152 Ų15245.8 Ų45.866%0.66126%0.26SS*.  trans-75.3146.5179.8-68.7-177.1178.7179.10111.3D87 T90D87-K92 PolarHBondContact N-O 2.92Å; T90-K92 PolarHBondContact O-N 2.96Å; T90-K92 PolarHBondContact OG1-N 2.78Å
93G96.6Very high97.3Very high37 Ų3745.8 Ų45.838%0.38126%0.26SS..EExtended strand (participates in β ladder)trans-87.8123.6174.900000112N85N85-G93 CarbonylContact O-C 3.49Å; N85-G93 VanDerWaalsContact O-CA 3.32Å; N85-G93 WeakPolarHBondContact O-CA 3.24Å
94G97.5Very high97.2Very high37 Ų3752.5 Ų52.538%0.38129%0.285SS..EExtended strand (participates in β ladder)trans-109.5132.9168.300000111.2W84 N85 L96W84-G94 CarbonylContact C-O 3.06Å; W84-G94 VanDerWaalsContact CA-O 3.28Å; W84-G94 WeakPolarHBondContact CA-O 3.26Å; N85-G94 PolarHBondContact N-O 2.86Å; N85-G94 PolarHBondContact O-N 2.77Å; G94-L96 PolarHBondContact O-N 2.83Å
95L97.7Very high97.1Very high58 Ų5851.4 Ų51.430%0.30429%0.291SS..EExtended strand (participates in β ladder)trans-73.9121.6179.3178.960.9000110.2V83 W84 G97 P121V83-L95 WeakPolarHBondContact O-CD1 3.19Å; W84-L95 HydrophobicContact CD2-CB 4.35Å; W84-L95 HydrophobicContact CD2-CD1 4.28Å; W84-L95 HydrophobicContact CE3-CB 4.25Å; W84-L95 HydrophobicContact CG-CD1 4.48Å; W84-L95 HydrophobicContact CH2-CB 4.34Å; W84-L95 HydrophobicContact CZ2-CB 4.43Å; W84-L95 HydrophobicContact CZ2-CD1 4.26Å; W84-L95 HydrophobicContact CZ3-CB 4.25Å; L95-G97 VanDerWaalsContact CD1-O 3.32Å; L95-G97 WeakPolarHBondContact CD1-O 3.41Å; L95-P121 HydrophobicContact CD2-CB 4.1Å; L95-P121 HydrophobicContact CD2-CG 3.61Å; L95-P121 HydrophobicContact CG-CG 4.45Å
96L97.9Very high96.9Very high47 Ų4751.3 Ų51.325%0.24629%0.29CS..EExtended strand (participates in β ladder)trans-84.7-31.2173.7-62.8179.7000111.4L22 Q23 C31 V83 N85 G94 L118L22-L96 HydrophobicContact CD1-CD1 4.1Å; Q23-L96 WeakPolarHBondContact O-CD2 3.44Å; C31-L96 HydrophobicContact CB-CD1 4.16Å; V83-L96 HydrophobicContact CG1-CD1 4.25Å; V83-L96 WeakPolarHBondContact O-CB 3.36Å; V83-L96 PolarHBondContact O-N 2.9Å; N85-L96 HydrophobicContact CB-CD1 4.12Å; N85-L96 HydrophobicContact CB-CD2 3.92Å; N85-L96 HydrophobicContact CB-CG 4.01Å; G94-L96 PolarHBondContact O-N 2.83Å; L96-L118 HydrophobicContact CB-CD2 4.15Å
97G98.3Very high96.8Very high1 Ų149 Ų491%0.0129%0.287CS..EExtended strand (participates in β ladder)trans159.7-176.7170.800000111.9V83 L95 L118 L119V83-G97 PolarHBondContact N-O 2.93Å; V83-G97 PolarHBondContact O-N 2.64Å; L95-G97 VanDerWaalsContact CD1-O 3.32Å; L95-G97 WeakPolarHBondContact CD1-O 3.41Å; G97-L118 VanDerWaalsContact C-CG 3.47Å; G97-L118 WeakPolarHBondContact O-CD1 2.97Å; G97-L119 CarbonylContact C-O 3.46Å; G97-L119 VanDerWaalsContact CA-O 3.28Å; G97-L119 WeakPolarHBondContact CA-O 3.38Å
98C98.4Very high96.7Very high0 Ų053 Ų530%031%0.305CS..EExtended strand (participates in β ladder)trans-156.5171.5-170.9580000113.5F80 V81 L119 G124F80-C98 HydrophobicContact CD2-CB 4.47Å; F80-C98 HydrophobicContact CE2-CB 3.46Å; F80-C98 VanDerWaalsContact CE2-CB 3.46Å; F80-C98 HydrophobicContact CZ-CB 3.48Å; F80-C98 VanDerWaalsContact CZ-CB 3.48Å; V81-C98 CarbonylContact O-C 3.57Å; V81-C98 WeakPolarHBondContact O-CA 3.48Å; V81-C98 VanDerWaalsContact O-CB 3.26Å; V81-C98 WeakPolarHBondContact O-CB 3.41Å; C98-L119 PolarHBondContact N-O 3.2Å; C98-L119 WeakPolarHBondContact O-CB 3.12Å; C98-L119 PolarHBondContact O-N 3Å; C98-G124 WeakPolarHBondContact O-CA 3.31Å
99M98.3Very high96.7Very high0 Ų052.5 Ų52.50%030%0.297CS..EExtended strand (participates in β ladder)trans-150.4157.6170.761.8-170.172.600110M1 V3 V81 F101 Y116 Y117 L118 G124 H128M1-M99 HydrophobicContact CB-CE 4.37Å; M1-M99 HydrophobicContact CE-CE 3.53Å; M1-M99 HydrophobicContact CE-SD 3.92Å; V3-M99 HydrophobicContact CG2-SD 4.01Å; V81-M99 HydrophobicContact CB-CG 3.92Å; V81-M99 HydrophobicContact CG2-CG 4.34Å; V81-M99 PolarHBondContact N-O 3.06Å; V81-M99 PolarHBondContact O-N 2.86Å; M99-F101 HydrophobicContact CG-CE2 3.8Å; M99-F101 HydrophobicContact CG-CZ 4.46Å; M99-F101 HydrophobicContact SD-CE2 3.73Å; M99-F101 HydrophobicContact SD-CZ 3.93Å; M99-Y116 HydrophobicContact SD-CG 4.18Å; M99-Y117 WeakPolarHBondContact CE-O 3.5Å; M99-L118 HydrophobicContact CE-CD1 4.22Å; M99-G124 CarbonylContact C-O 3.48Å; M99-G124 VanDerWaalsContact CA-O 3.24Å; M99-G124 WeakPolarHBondContact CA-O 3.29Å; M99-H128 HydrophobicContact CB-CB 4.11Å
100A98.1Very high96.6Very high0 Ų051.8 Ų51.80%028%0.283CS..EExtended strand (participates in β ladder)trans-138.6129.1-179.700000112R78 I79 F80 G124 R125 K127 H128R78-A100 HydrophobicContact CB-CB 4.2Å; R78-A100 PolarHBondContact NH2-O 3.02Å; I79-A100 CarbonylContact O-C 3.53Å; I79-A100 VanDerWaalsContact O-CA 3.26Å; I79-A100 WeakPolarHBondContact O-CA 3.32Å; F80-A100 HydrophobicContact CD2-CB 4.17Å; A100-G124 VanDerWaalsContact CB-O 3.25Å; A100-G124 WeakPolarHBondContact CB-O 3.25Å; A100-G124 PolarHBondContact N-O 2.83Å; A100-R125 VanDerWaalsContact CB-O 3.29Å; A100-R125 WeakPolarHBondContact CB-O 3.29Å; A100-K127 PolarHBondContact N-O 2.98Å; A100-K127 CarbonylContact O-C 3.58Å; A100-H128 PolarHBondContact O-CD2 2.72Å
101F97.8Very high96.6Very high4 Ų454.1 Ų54.12%0.01829%0.288CS..EExtended strand (participates in β ladder)trans-105.1135.3176.3-59.6-96.7000109.8V3 M5 R78 I79 V81 M99 V112 Y116 H128V3-F101 HydrophobicContact CG1-CE2 4.37Å; V3-F101 HydrophobicContact CG1-CZ 4.38Å; M5-F101 HydrophobicContact CE-CD2 3.39Å; M5-F101 HydrophobicContact CE-CE2 3.63Å; M5-F101 HydrophobicContact CE-CG 4.02Å; M5-F101 HydrophobicContact CE-CZ 4.43Å; M5-F101 HydrophobicContact SD-CB 4.32Å; M5-F101 HydrophobicContact SD-CD2 4.07Å; M5-F101 HydrophobicContact SD-CG 4.08Å; R78-F101 CarbonylContact C-O 3.59Å; R78-F101 WeakPolarHBondContact CA-O 3.27Å; R78-F101 WeakPolarHBondContact CB-O 3.47Å; I79-F101 HydrophobicContact CB-CB 4.38Å; I79-F101 HydrophobicContact CD1-CB 4.4Å; I79-F101 PolarHBondContact N-O 2.85Å; I79-F101 PolarHBondContact O-N 2.99Å; V81-F101 HydrophobicContact CG2-CE2 4.48Å; M99-F101 HydrophobicContact CG-CE2 3.8Å; M99-F101 HydrophobicContact CG-CZ 4.46Å; M99-F101 HydrophobicContact SD-CE2 3.73Å; M99-F101 HydrophobicContact SD-CZ 3.93Å; F101-V112 HydrophobicContact CD1-CG1 4.18Å; F101-V112 HydrophobicContact CE1-CG1 3.78Å; F101-Y116 HydrophobicContact CE1-CD1 4.16Å; F101-Y116 AromaticContact CE1-CE1 3.73Å; F101-Y116 HydrophobicContact CE1-CE1 3.73Å; F101-Y116 HydrophobicContact CE1-CE2 4.31Å; F101-Y116 AromaticContact CE1-CZ 3.83Å; F101-Y116 AromaticContact CZ-CD1 3.98Å; F101-Y116 HydrophobicContact CZ-CD1 3.98Å; F101-Y116 HydrophobicContact CZ-CD2 4.16Å; F101-Y116 AromaticContact CZ-CE1 3.98Å; F101-Y116 HydrophobicContact CZ-CE1 3.98Å; F101-Y116 HydrophobicContact CZ-CE2 4.16Å; F101-Y116 HydrophobicContact CZ-CG 4.1Å; F101-H128 HydrophobicContact CD1-CB 4.31Å; F101-H128 AromaticContact CD1-CD2 3.41Å; F101-H128 VanDerWaalsContact CD1-CD2 3.41Å; F101-H128 WeakPolarHBondContact CD1-CD2 3.39Å; F101-H128 AromaticContact CD1-CG 3.69Å; F101-H128 AromaticContact CD1-NE2 3.7Å; F101-H128 HydrophobicContact CE1-CB 3.88Å; F101-H128 AromaticContact CE1-CD2 3.73Å; F101-H128 AromaticContact CE1-CG 3.49Å; F101-H128 VanDerWaalsContact CE1-CG 3.49Å; F101-H128 AromaticContact CE1-ND1 3.69Å; F101-H128 HydrophobicContact CE2-CB 4.35Å; F101-H128 AromaticContact CG-CD2 3.98Å; F101-H128 HydrophobicContact CZ-CB 3.91Å
102S96.8Very high96.6Very high39 Ų3950.9 Ų50.927%0.27328%0.275SS..EExtended strand (participates in β ladder)trans-69.7134.1174.6168.40000109.6R104 G105 L106S102-R104 PolarHBondContact OG-N 3.01Å; S102-G105 PolarHBondContact O-N 3.31Å; S102-G105 PolarHBondContact OG-N 3.41Å; S102-L106 PolarHBondContact O-N 2.84Å; S102-L106 VanDerWaalsContact O-N 3.08Å
103V96.3Very high96.6Very high3 Ų349.5 Ų49.52%0.01827%0.271CS..Hα-helixtrans-60.2-51173171.10000109.8L39 V70 D74 K77 I79 G105 L106 V107L39-V103 HydrophobicContact CD2-CG2 3.74Å; V70-V103 HydrophobicContact CG1-CG1 3.51Å; D74-V103 HydrophobicContact CB-CG1 4.31Å; D74-V103 WeakPolarHBondContact O-CB 3.47Å; D74-V103 WeakPolarHBondContact O-CG1 3.41Å; K77-V103 HydrophobicContact CB-CG2 4.29Å; K77-V103 WeakPolarHBondContact O-CG2 3.39Å; K77-V103 PolarHBondContact O-N 3.32Å; I79-V103 HydrophobicContact CG1-CG2 4.24Å; V103-G105 VanDerWaalsContact C-N 3.32Å; V103-G105 PolarHBondContact O-N 3.11Å; V103-L106 CarbonylContact O-C 3.59Å; V103-L106 WeakPolarHBondContact O-CA 3.25Å; V103-L106 WeakPolarHBondContact O-CB 3.31Å; V103-L106 PolarHBondContact O-N 3.34Å; V103-V107 HydrophobicContact CG1-CG2 4.25Å; V103-V107 WeakPolarHBondContact O-CG2 3.28Å; V103-V107 PolarHBondContact O-N 3.37Å
104R96.2Very high96.6Very high140 Ų14048.1 Ų48.153%0.52826%0.257SS..Hα-helixtrans-50.2-48.4173.2-179.8173.2170.1172.13.1113.6D75 S102 L106 V107 E108D75-R104 WeakPolarHBondContact O-CB 3.32Å; D75-R104 PolarHBondContact O-N 2.91Å; D75-R104 WeakPolarHBondContact OD1-CB 3.32Å; S102-R104 PolarHBondContact OG-N 3.01Å; R104-L106 VanDerWaalsContact C-N 3.25Å; R104-L106 PolarHBondContact O-N 3.17Å; R104-V107 WeakPolarHBondContact O-CB 3.23Å; R104-V107 PolarHBondContact O-N 3.17Å; R104-V107 VanDerWaalsContact O-N 3.12Å; R104-E108 WeakPolarHBondContact CG-OE1 3.27Å; R104-E108 IonicContact CZ-OE1 3.9Å; R104-E108 IonicContact NE-OE1 3.36Å; R104-E108 PolarHBondContact NE-OE1 3.22Å; R104-E108 IonicContact NH2-OE1 2.67Å; R104-E108 WeakPolarHBondContact O-CG 3.4Å; R104-E108 PolarHBondContact O-N 2.83Å
105G95.6Very high96.6Very high30 Ų3049.2 Ų49.231%0.30925%0.25SC..Hα-helixtrans-60.1-35.9178.200000113.1S102 V103 S109S102-G105 PolarHBondContact O-N 3.31Å; S102-G105 PolarHBondContact OG-N 3.41Å; V103-G105 VanDerWaalsContact C-N 3.32Å; V103-G105 PolarHBondContact O-N 3.11Å; G105-S109 WeakPolarHBondContact O-CB 3.42Å; G105-S109 PolarHBondContact O-N 2.94Å; G105-S109 PolarHBondContact O-OG 3.17Å
106L95.7Very high96.6Very high6 Ų647.1 Ų47.13%0.03124%0.238CC..Hα-helixtrans-75.1-33.1175.3-174.863.5000112.7M5 L7 L12 I79 S102 V103 R104 E108 S109 K110 V112M5-L106 HydrophobicContact CB-CD1 4.1Å; M5-L106 HydrophobicContact CB-CD2 4.19Å; M5-L106 HydrophobicContact SD-CD2 4.27Å; L7-L106 HydrophobicContact CB-CG 4.37Å; L12-L106 HydrophobicContact CD1-CD2 3.4Å; L12-L106 VanDerWaalsContact CD1-CD2 3.4Å; L12-L106 HydrophobicContact CD2-CD2 3.83Å; L12-L106 HydrophobicContact CG-CD2 4.26Å; I79-L106 HydrophobicContact CD1-CD2 3.45Å; I79-L106 VanDerWaalsContact CD1-CD2 3.45Å; S102-L106 PolarHBondContact O-N 2.84Å; S102-L106 VanDerWaalsContact O-N 3.08Å; V103-L106 CarbonylContact O-C 3.59Å; V103-L106 WeakPolarHBondContact O-CA 3.25Å; V103-L106 WeakPolarHBondContact O-CB 3.31Å; V103-L106 PolarHBondContact O-N 3.34Å; R104-L106 VanDerWaalsContact C-N 3.25Å; R104-L106 PolarHBondContact O-N 3.17Å; L106-E108 VanDerWaalsContact C-N 3.26Å; L106-E108 PolarHBondContact O-N 2.72Å; L106-S109 PolarHBondContact O-N 2.87Å; L106-K110 VanDerWaalsContact O-CA 3.27Å; L106-K110 WeakPolarHBondContact O-CA 3.24Å; L106-K110 PolarHBondContact O-N 2.74Å; L106-V112 HydrophobicContact CD1-CB 4.28Å; L106-V112 HydrophobicContact CD1-CG2 3.68Å
107V95.2Very high96.6Very high55 Ų5549.7 Ų49.733%0.33325%0.245SC..Hα-helixtrans-61.7-38.1172.1172.30000110.9L7 V103 R104 K110L7-V107 HydrophobicContact CD2-CB 4.23Å; L7-V107 HydrophobicContact CD2-CG2 3.72Å; V103-V107 HydrophobicContact CG1-CG2 4.25Å; V103-V107 WeakPolarHBondContact O-CG2 3.28Å; V103-V107 PolarHBondContact O-N 3.37Å; R104-V107 WeakPolarHBondContact O-CB 3.23Å; R104-V107 PolarHBondContact O-N 3.17Å; R104-V107 VanDerWaalsContact O-N 3.12Å; V107-K110 WeakPolarHBondContact O-CD 3.17Å; V107-K110 VanDerWaalsContact O-CE 3.23Å; V107-K110 WeakPolarHBondContact O-CE 3.26Å; V107-K110 PolarHBondContact O-NZ 2.78Å
108E95.1Very high96.5Very high130 Ų13052 Ų5261%0.60726%0.257SS*.Hα-helixtrans-73.1-46.5176.7-69168.3-174.100111.7R104 L106R104-E108 WeakPolarHBondContact CG-OE1 3.27Å; R104-E108 IonicContact CZ-OE1 3.9Å; R104-E108 IonicContact NE-OE1 3.36Å; R104-E108 PolarHBondContact NE-OE1 3.22Å; R104-E108 IonicContact NH2-OE1 2.67Å; R104-E108 WeakPolarHBondContact O-CG 3.4Å; R104-E108 PolarHBondContact O-N 2.83Å; L106-E108 VanDerWaalsContact C-N 3.26Å; L106-E108 PolarHBondContact O-N 2.72Å
109S94.8Very high96.5Very high59 Ų5953.5 Ų53.541%0.41327%0.265SS..Hα-helixtrans-81.2-20.3-176.678.20000114.7G105 L106 Q111G105-S109 WeakPolarHBondContact O-CB 3.42Å; G105-S109 PolarHBondContact O-N 2.94Å; G105-S109 PolarHBondContact O-OG 3.17Å; L106-S109 PolarHBondContact O-N 2.87Å; S109-Q111 PolarHBondContact O-N 2.78Å; S109-Q111 PolarHBondContact OG-O 2.87Å
110K94Very high96.4Very high116 Ų11656 Ų5650%0.50429%0.285SS..SBendtrans61.6-31.1-171.4-56.4-57.1-176.8-160.20116.1L7 L106 V107L7-K110 PolarHBondContact N-O 3.05Å; L106-K110 VanDerWaalsContact O-CA 3.27Å; L106-K110 WeakPolarHBondContact O-CA 3.24Å; L106-K110 PolarHBondContact O-N 2.74Å; V107-K110 WeakPolarHBondContact O-CD 3.17Å; V107-K110 VanDerWaalsContact O-CE 3.23Å; V107-K110 WeakPolarHBondContact O-CE 3.26Å; V107-K110 PolarHBondContact O-NZ 2.78Å
111Q96Very high96.2Very high129 Ų12958.6 Ų58.660%0.60330%0.302SS*.EExtended strand (participates in β ladder)trans-139.7152.717964.3-177.1-4.900111.3M5 S109M5-Q111 CarbonylContact O-C 3.59Å; M5-Q111 VanDerWaalsContact O-CA 3.23Å; M5-Q111 WeakPolarHBondContact O-CA 3.36Å; S109-Q111 PolarHBondContact O-N 2.78Å; S109-Q111 PolarHBondContact OG-O 2.87Å
112V96Very high96Very high26 Ų2662.3 Ų62.316%0.15833%0.329CS..EExtended strand (participates in β ladder)trans-142.8131.1171.3173.40000106.9S4 M5 F101 L106 Y116S4-V112 CarbonylContact C-O 3.54Å; S4-V112 VanDerWaalsContact CA-O 3.28Å; S4-V112 WeakPolarHBondContact CA-O 3.38Å; M5-V112 HydrophobicContact CB-CB 4.31Å; M5-V112 PolarHBondContact N-O 3.22Å; M5-V112 PolarHBondContact O-N 2.79Å; F101-V112 HydrophobicContact CD1-CG1 4.18Å; F101-V112 HydrophobicContact CE1-CG1 3.78Å; L106-V112 HydrophobicContact CD1-CB 4.28Å; L106-V112 HydrophobicContact CD1-CG2 3.68Å; V112-Y116 HydrophobicContact CG1-CE2 4.21Å; V112-Y116 WeakPolarHBondContact CG1-OH 3.23Å
113E96.2Very high96Very high122 Ų12267.5 Ų67.557%0.5734%0.344SS*.EExtended strand (participates in β ladder)trans-148140.4-179.5-175.9170.8-154.900110.4Y2 V3Y2-E113 HydrophobicContact CE1-CG 4.36Å; Y2-E113 VanDerWaalsContact OH-CG 3.29Å; Y2-E113 WeakPolarHBondContact OH-CG 3.07Å; Y2-E113 PolarHBondContact OH-OE1 3.41Å; V3-E113 CarbonylContact O-C 3.47Å; V3-E113 WeakPolarHBondContact O-CA 3.44Å
114G96.8Very high96.1Very high9 Ų967.4 Ų67.49%0.09334%0.343CS..EExtended strand (participates in β ladder)trans140.1-168.9167.200000114.8Y2 V3 Y116Y2-G114 WeakPolarHBondContact CA-O 3.42Å; V3-G114 PolarHBondContact N-O 2.8Å; V3-G114 PolarHBondContact O-N 2.92Å; G114-Y116 VanDerWaalsContact O-CD2 3.23Å; G114-Y116 WeakPolarHBondContact O-CD2 3.33Å; G114-Y116 WeakPolarHBondContact O-CE2 3.49Å
115W97.4Very high96Very high59 Ų5966.6 Ų66.622%0.22334%0.34CS..EExtended strand (participates in β ladder)trans-83.4130.6177.1-72.396.8000111.5Y2 Q18 R20 A130 V131Y2-W115 AromaticContact CD2-CD1 3.77Å; Y2-W115 AromaticContact CD2-CD2 3.95Å; Y2-W115 HydrophobicContact CD2-CD2 3.95Å; Y2-W115 AromaticContact CD2-CE2 3.64Å; Y2-W115 HydrophobicContact CD2-CG 4.01Å; Y2-W115 HydrophobicContact CD2-CZ2 4.14Å; Y2-W115 AromaticContact CD2-NE1 3.53Å; Q18-W115 HydrophobicContact CG-CH2 3.78Å; R20-W115 HydrophobicContact CG-CH2 3.9Å; R20-W115 HydrophobicContact CG-CZ3 3.95Å; R20-W115 VanDerWaalsContact CZ-CH2 3.45Å; W115-A130 CarbonylContact O-C 3.59Å; W115-A130 WeakPolarHBondContact O-CA 3.39Å; W115-V131 HydrophobicContact CB-CB 3.86Å; W115-V131 HydrophobicContact CB-CG2 3.68Å; W115-V131 WeakPolarHBondContact O-CG2 3.24Å; W115-V131 PolarHBondContact O-N 2.84Å
116Y97.8Very high96Very high14 Ų1470.9 Ų70.96%0.05535%0.352CS..BIsolated β-bridgetrans-123.4144.2175.8-66.1-90.5000112.1M1 V3 M99 F101 V112 G114 H128 L129 A130M1-Y116 PolarHBondContact N-O 3.37Å; M1-Y116 PolarHBondContact O-N 2.95Å; V3-Y116 HydrophobicContact CB-CD2 3.95Å; V3-Y116 HydrophobicContact CB-CE2 4.29Å; V3-Y116 HydrophobicContact CG2-CD2 4.27Å; M99-Y116 HydrophobicContact SD-CG 4.18Å; F101-Y116 HydrophobicContact CE1-CD1 4.16Å; F101-Y116 AromaticContact CE1-CE1 3.73Å; F101-Y116 HydrophobicContact CE1-CE1 3.73Å; F101-Y116 HydrophobicContact CE1-CE2 4.31Å; F101-Y116 AromaticContact CE1-CZ 3.83Å; F101-Y116 AromaticContact CZ-CD1 3.98Å; F101-Y116 HydrophobicContact CZ-CD1 3.98Å; F101-Y116 HydrophobicContact CZ-CD2 4.16Å; F101-Y116 AromaticContact CZ-CE1 3.98Å; F101-Y116 HydrophobicContact CZ-CE1 3.98Å; F101-Y116 HydrophobicContact CZ-CE2 4.16Å; F101-Y116 HydrophobicContact CZ-CG 4.1Å; V112-Y116 HydrophobicContact CG1-CE2 4.21Å; V112-Y116 WeakPolarHBondContact CG1-OH 3.23Å; G114-Y116 VanDerWaalsContact O-CD2 3.23Å; G114-Y116 WeakPolarHBondContact O-CD2 3.33Å; G114-Y116 WeakPolarHBondContact O-CE2 3.49Å; Y116-H128 HydrophobicContact CD1-CB 4.09Å; Y116-H128 AromaticContact CD1-ND1 3.85Å; Y116-H128 HydrophobicContact CE1-CB 4.47Å; Y116-H128 AromaticContact CE1-ND1 3.43Å; Y116-H128 WeakPolarHBondContact CE1-ND1 3.07Å; Y116-L129 CarbonylContact C-O 3.52Å; Y116-L129 VanDerWaalsContact CA-O 3.27Å; Y116-L129 WeakPolarHBondContact CA-O 3.5Å; Y116-A130 HydrophobicContact CD1-CB 4.08Å; Y116-A130 HydrophobicContact CE1-CB 3.67Å
117Y97.1Very high96Very high102 Ų10276.7 Ų76.740%0.438%0.377SS..  trans-69.8136.8170-67.6-81000110.6M99 L119 L129 V131M99-Y117 WeakPolarHBondContact CE-O 3.5Å; Y117-L119 PolarHBondContact O-N 3.38Å; Y117-L129 HydrophobicContact CD2-CB 4Å; Y117-L129 HydrophobicContact CD2-CD2 3.57Å; Y117-L129 HydrophobicContact CD2-CG 3.63Å; Y117-L129 WeakPolarHBondContact CD2-O 3.32Å; Y117-L129 HydrophobicContact CE2-CD2 3.96Å; Y117-L129 HydrophobicContact CE2-CG 4.11Å; Y117-L129 HydrophobicContact CG-CD2 4.34Å; Y117-L129 PolarHBondContact N-O 3.28Å; Y117-V131 HydrophobicContact CD2-CG2 4.1Å; Y117-V131 HydrophobicContact CE1-CG2 4.41Å; Y117-V131 HydrophobicContact CE2-CB 4.34Å; Y117-V131 HydrophobicContact CE2-CG2 3.86Å
118L97.5Very high96.1Very high48 Ų4877.4 Ų77.425%0.25138%0.376SS..  trans-80.9110.3168.9-166.370.1000108L22 V83 L96 G97 M99L22-L118 HydrophobicContact CD2-CD2 3.9Å; V83-L118 HydrophobicContact CB-CD1 4.07Å; V83-L118 HydrophobicContact CB-CD2 3.87Å; V83-L118 HydrophobicContact CG2-CD1 3.63Å; V83-L118 HydrophobicContact CG2-CD2 4.14Å; L96-L118 HydrophobicContact CB-CD2 4.15Å; G97-L118 VanDerWaalsContact C-CG 3.47Å; G97-L118 WeakPolarHBondContact O-CD1 2.97Å; M99-L118 HydrophobicContact CE-CD1 4.22Å
119L97.7Very high96.1Very high32 Ų3275.1 Ų75.117%0.16837%0.368CS..BIsolated β-bridgetrans-93.4156.5-170.5-55.1178.5000111.7G97 C98 Y117 K127 L129G97-L119 CarbonylContact C-O 3.46Å; G97-L119 VanDerWaalsContact CA-O 3.28Å; G97-L119 WeakPolarHBondContact CA-O 3.38Å; C98-L119 PolarHBondContact N-O 3.2Å; C98-L119 WeakPolarHBondContact O-CB 3.12Å; C98-L119 PolarHBondContact O-N 3Å; Y117-L119 PolarHBondContact O-N 3.38Å; L119-K127 HydrophobicContact CD1-CB 4.44Å; L119-L129 HydrophobicContact CD2-CB 4.36Å
120A95.9Very high96.2Very high53 Ų5372.8 Ų72.844%0.43835%0.352SS..  trans-58.7151.316900000111S122 Y123 G124A120-S122 PolarHBondContact O-N 3.47Å; A120-S122 VanDerWaalsContact O-N 3.1Å; A120-Y123 PolarHBondContact O-N 2.84Å; A120-G124 PolarHBondContact O-N 3.08Å
121P93.8Very high96.1Very high54 Ų5470.1 Ų70.135%0.35135%0.345SS..Hα-helixtrans-55.1-34.3-174.6-22.629.1000114.5L95 Y123 R125L95-P121 HydrophobicContact CD2-CB 4.1Å; L95-P121 HydrophobicContact CD2-CG 3.61Å; L95-P121 HydrophobicContact CG-CG 4.45Å; P121-Y123 VanDerWaalsContact C-N 3.25Å; P121-Y123 PolarHBondContact O-N 3.19Å; P121-R125 WeakPolarHBondContact O-CD 3.49Å; P121-R125 VanDerWaalsContact O-CG 3.25Å; P121-R125 WeakPolarHBondContact O-CG 3.41Å; P121-R125 PolarHBondContact O-N 2.87Å
122S94.6Very high95.2Very high83 Ų8371.9 Ų71.958%0.5835%0.353SS*.Hα-helixtrans-63.1-28.6178.750.60000113.6A120A120-S122 PolarHBondContact O-N 3.47Å; A120-S122 VanDerWaalsContact O-N 3.1Å
123Y96.2Very high93.5Very high148 Ų14878.2 Ų78.258%0.5838%0.379SS*.Hα-helixtrans-104.7-44.7179-64.5-76.5000112A120 P121 R125 H126 K127A120-Y123 PolarHBondContact O-N 2.84Å; P121-Y123 VanDerWaalsContact C-N 3.25Å; P121-Y123 PolarHBondContact O-N 3.19Å; Y123-R125 PolarHBondContact O-N 2.95Å; Y123-H126 PolarHBondContact O-N 2.94Å; Y123-K127 PolarHBondContact O-N 3.48Å
124G97.6Very high91.5Very high0 Ų076.2 Ų76.20%038%0.375CS..Hα-helixtrans-65.8-20.5-172.500000114.5C98 M99 A100 A120 H126C98-G124 WeakPolarHBondContact O-CA 3.31Å; M99-G124 CarbonylContact C-O 3.48Å; M99-G124 VanDerWaalsContact CA-O 3.24Å; M99-G124 WeakPolarHBondContact CA-O 3.29Å; A100-G124 VanDerWaalsContact CB-O 3.25Å; A100-G124 WeakPolarHBondContact CB-O 3.25Å; A100-G124 PolarHBondContact N-O 2.83Å; A120-G124 PolarHBondContact O-N 3.08Å; G124-H126 PolarHBondContact O-N 2.91Å
125R95.7Very high89.3Confident124 Ų12479.5 Ų79.547%0.46839%0.39SS..THydrogen-bonded Turntrans-67.2-23.7171.7-74.2175.4177.9171.1-0.6113.5F80 A100 P121 Y123F80-R125 HydrophobicContact CE2-CG 3.93Å; F80-R125 HydrophobicContact CZ-CG 4.3Å; A100-R125 VanDerWaalsContact CB-O 3.29Å; A100-R125 WeakPolarHBondContact CB-O 3.29Å; P121-R125 WeakPolarHBondContact O-CD 3.49Å; P121-R125 VanDerWaalsContact O-CG 3.25Å; P121-R125 WeakPolarHBondContact O-CG 3.41Å; P121-R125 PolarHBondContact O-N 2.87Å; Y123-R125 PolarHBondContact O-N 2.95Å
126H95.4Very high87.3Confident120 Ų12081.9 Ų81.956%0.55641%0.405SS*.THydrogen-bonded Turntrans-121.7-8.7-171.7-53.6-62.9000113.2R78 Y123 G124R78-H126 PolarHBondContact NH1-O 2.93Å; R78-H126 PolarHBondContact NH2-O 2.76Å; Y123-H126 PolarHBondContact O-N 2.94Å; G124-H126 PolarHBondContact O-N 2.91Å
127K96Very high85.5Confident128 Ų12887.5 Ų87.556%0.55744%0.435SS*.  trans-147.2163.4-170.8-61.2-172.5179.6-177.20111.8A100 L119 Y123A100-K127 PolarHBondContact N-O 2.98Å; A100-K127 CarbonylContact O-C 3.58Å; L119-K127 HydrophobicContact CD1-CB 4.44Å; Y123-K127 PolarHBondContact O-N 3.48Å
128H96.1Very high83.7Confident70 Ų7087.3 Ų87.332%0.32445%0.445SS..  trans-132.9156.6164.16284.7000107.6M99 A100 F101 Y116M99-H128 HydrophobicContact CB-CB 4.11Å; A100-H128 PolarHBondContact O-CD2 2.72Å; F101-H128 HydrophobicContact CD1-CB 4.31Å; F101-H128 AromaticContact CD1-CD2 3.41Å; F101-H128 VanDerWaalsContact CD1-CD2 3.41Å; F101-H128 WeakPolarHBondContact CD1-CD2 3.39Å; F101-H128 AromaticContact CD1-CG 3.69Å; F101-H128 AromaticContact CD1-NE2 3.7Å; F101-H128 HydrophobicContact CE1-CB 3.88Å; F101-H128 AromaticContact CE1-CD2 3.73Å; F101-H128 AromaticContact CE1-CG 3.49Å; F101-H128 VanDerWaalsContact CE1-CG 3.49Å; F101-H128 AromaticContact CE1-ND1 3.69Å; F101-H128 HydrophobicContact CE2-CB 4.35Å; F101-H128 AromaticContact CG-CD2 3.98Å; F101-H128 HydrophobicContact CZ-CB 3.91Å; Y116-H128 HydrophobicContact CD1-CB 4.09Å; Y116-H128 AromaticContact CD1-ND1 3.85Å; Y116-H128 HydrophobicContact CE1-CB 4.47Å; Y116-H128 AromaticContact CE1-ND1 3.43Å; Y116-H128 WeakPolarHBondContact CE1-ND1 3.07Å
129L96Very high81.9Confident82 Ų8291.7 Ų91.743%0.42946%0.459SS..  trans-135114.9177.1-177.564.6000109Y116 Y117 L119Y116-L129 CarbonylContact C-O 3.52Å; Y116-L129 VanDerWaalsContact CA-O 3.27Å; Y116-L129 WeakPolarHBondContact CA-O 3.5Å; Y117-L129 HydrophobicContact CD2-CB 4Å; Y117-L129 HydrophobicContact CD2-CD2 3.57Å; Y117-L129 HydrophobicContact CD2-CG 3.63Å; Y117-L129 WeakPolarHBondContact CD2-O 3.32Å; Y117-L129 HydrophobicContact CE2-CD2 3.96Å; Y117-L129 HydrophobicContact CE2-CG 4.11Å; Y117-L129 HydrophobicContact CG-CD2 4.34Å; Y117-L129 PolarHBondContact N-O 3.28Å; L119-L129 HydrophobicContact CD2-CB 4.36Å
130A95.5Very high80.3Confident10 Ų1096.6 Ų96.68%0.08348%0.476CS..BIsolated β-bridgetrans-76143.217600000110.1W115 Y116 K133W115-A130 CarbonylContact O-C 3.59Å; W115-A130 WeakPolarHBondContact O-CA 3.39Å; Y116-A130 HydrophobicContact CD1-CB 4.08Å; Y116-A130 HydrophobicContact CE1-CB 3.67Å; A130-K133 HydrophobicContact CB-CB 4.19Å; A130-K133 HydrophobicContact CB-CD 4.12Å; A130-K133 HydrophobicContact CB-CG 3.97Å; A130-K133 PolarHBondContact O-N 3.37Å
131V92.2Very high78.6Confident60 Ų6096 Ų9636%0.36448%0.476SS..SBendtrans-69.2-37.9-179.8176.60000111.4W115 Y117 K133W115-V131 HydrophobicContact CB-CB 3.86Å; W115-V131 HydrophobicContact CB-CG2 3.68Å; W115-V131 WeakPolarHBondContact O-CG2 3.24Å; W115-V131 PolarHBondContact O-N 2.84Å; Y117-V131 HydrophobicContact CD2-CG2 4.1Å; Y117-V131 HydrophobicContact CE1-CG2 4.41Å; Y117-V131 HydrophobicContact CE2-CB 4.34Å; Y117-V131 HydrophobicContact CE2-CG2 3.86Å; V131-K133 VanDerWaalsContact C-N 3.28Å; V131-K133 PolarHBondContact O-N 2.88Å
132E77.9Confident77.1Confident165 Ų16596.4 Ų96.477%0.77148%0.48SS*.THydrogen-bonded Turntrans-73.4-17.3179.5-65.6177.6-175.800113.7V134E132-V134 PolarHBondContact O-N 3.38Å
133K60.6Low75.5Confident159 Ų15994.9 Ų94.969%0.69147%0.467SS*.THydrogen-bonded Turntrans-82.47.6-179.9-70.9-172-178.4-174.70113.8A130 V131 N135A130-K133 HydrophobicContact CB-CB 4.19Å; A130-K133 HydrophobicContact CB-CD 4.12Å; A130-K133 HydrophobicContact CB-CG 3.97Å; A130-K133 PolarHBondContact O-N 3.37Å; V131-K133 VanDerWaalsContact C-N 3.28Å; V131-K133 PolarHBondContact O-N 2.88Å; K133-N135 PolarHBondContact O-N 2.93Å
134V54Low74Confident81 Ų8192.5 Ų92.549%0.49146%0.464SS..  trans-74.278.6162.9-1730000107.5E132 M136E132-V134 PolarHBondContact O-N 3.38Å; V134-M136 PolarHBondContact O-N 2.87Å
135N50.2Low72.5Confident78 Ų7894.9 Ų94.942%0.41748%0.481SS..  trans-63.5109.5172-173.7-7.9000107.6K133 L137 T138 Y139K133-N135 PolarHBondContact O-N 2.93Å; N135-L137 PolarHBondContact O-N 2.9Å; N135-L137 VanDerWaalsContact O-N 3.08Å; N135-L137 WeakPolarHBondContact OD1-CB 3.4Å; N135-L137 WeakPolarHBondContact OD1-CG 3.3Å; N135-L137 PolarHBondContact OD1-N 2.86Å; N135-T138 WeakPolarHBondContact O-CA 3.28Å; N135-T138 WeakPolarHBondContact O-CB 3.42Å; N135-T138 PolarHBondContact O-N 2.91Å; N135-Y139 PolarHBondContact O-N 3.27Å
136M56.2Low71.1Confident109 Ų10993.4 Ų93.454%0.53748%0.482SS..Hα-helixtrans-51.8-28.8173.7-83.5-84.2-93.500111.5V134 T138 Y139 Y140V134-M136 PolarHBondContact O-N 2.87Å; M136-T138 VanDerWaalsContact C-N 3.32Å; M136-T138 PolarHBondContact O-N 3.47Å; M136-Y139 WeakPolarHBondContact O-CB 3.25Å; M136-Y139 PolarHBondContact O-N 3.07Å; M136-Y139 HydrophobicContact SD-CD1 4.49Å; M136-Y140 HydrophobicContact CB-CD2 4.3Å; M136-Y140 HydrophobicContact CB-CE2 4.37Å; M136-Y140 HydrophobicContact CE-CE2 3.51Å; M136-Y140 WeakPolarHBondContact O-CD2 3.36Å; M136-Y140 PolarHBondContact O-N 3.09Å; M136-Y140 HydrophobicContact SD-CE2 3.91Å
137L59.3Low69.7Low131 Ų13193.2 Ų93.269%0.68648%0.481SS*.Hα-helixtrans-65-32.9174.2-60.6167.3000112.7N135 G141N135-L137 PolarHBondContact O-N 2.9Å; N135-L137 VanDerWaalsContact O-N 3.08Å; N135-L137 WeakPolarHBondContact OD1-CB 3.4Å; N135-L137 WeakPolarHBondContact OD1-CG 3.3Å; N135-L137 PolarHBondContact OD1-N 2.86Å; L137-G141 WeakPolarHBondContact O-CA 3.23Å; L137-G141 PolarHBondContact O-N 3.34Å
138T59.2Low68.2Low98 Ų9895.1 Ų95.160%0.60149%0.485SS*.Hα-helixtrans-73.4-35173.5-44.30000111N135 M136 S142N135-T138 WeakPolarHBondContact O-CA 3.28Å; N135-T138 WeakPolarHBondContact O-CB 3.42Å; N135-T138 PolarHBondContact O-N 2.91Å; M136-T138 VanDerWaalsContact C-N 3.32Å; M136-T138 PolarHBondContact O-N 3.47Å; T138-S142 VanDerWaalsContact O-CB 3.3Å; T138-S142 WeakPolarHBondContact O-CB 3.42Å; T138-S142 PolarHBondContact O-N 2.87Å
139Y59.3Low66.9Low141 Ų141100.3 Ų100.355%0.55350%0.501SS*.Hα-helixtrans-66.7-48.4174.1-176.3-104.3000111.6N135 M136 S142 V143N135-Y139 PolarHBondContact O-N 3.27Å; M136-Y139 WeakPolarHBondContact O-CB 3.25Å; M136-Y139 PolarHBondContact O-N 3.07Å; M136-Y139 HydrophobicContact SD-CD1 4.49Å; Y139-S142 WeakPolarHBondContact O-CB 3.37Å; Y139-S142 PolarHBondContact O-N 3.34Å; Y139-V143 PolarHBondContact O-N 3.26Å
140Y63.7Low65.8Low134 Ų134102.7 Ų102.753%0.52551%0.511SS..Hα-helixtrans-68.2-38.1175.3-74.2-67.1000113.4M136 S142 V143 D144M136-Y140 HydrophobicContact CB-CD2 4.3Å; M136-Y140 HydrophobicContact CB-CE2 4.37Å; M136-Y140 HydrophobicContact CE-CE2 3.51Å; M136-Y140 WeakPolarHBondContact O-CD2 3.36Å; M136-Y140 PolarHBondContact O-N 3.09Å; M136-Y140 HydrophobicContact SD-CE2 3.91Å; Y140-S142 VanDerWaalsContact C-N 3.26Å; Y140-S142 PolarHBondContact O-N 3.1Å; Y140-V143 HydrophobicContact CD1-CG2 3.91Å; Y140-V143 VanDerWaalsContact O-CG2 3.3Å; Y140-V143 WeakPolarHBondContact O-CG2 3.49Å; Y140-V143 PolarHBondContact O-N 2.79Å; Y140-D144 WeakPolarHBondContact O-CB 3.27Å; Y140-D144 PolarHBondContact O-N 3.09Å
141G61Low64.3Low41 Ų41107.6 Ų107.642%0.42354%0.535SS..Hα-helixtrans-63.1-34.4172.300000112.3L137 S145L137-G141 WeakPolarHBondContact O-CA 3.23Å; L137-G141 PolarHBondContact O-N 3.34Å; G141-S145 VanDerWaalsContact O-CB 3.26Å; G141-S145 WeakPolarHBondContact O-CB 3.39Å; G141-S145 PolarHBondContact O-N 2.85Å; G141-S145 PolarHBondContact O-OG 2.88Å
142S62.6Low63.1Low62 Ų62111.6 Ų111.643%0.43455%0.553SS.*Hα-helixtrans-69.2-45.1173.3-171.30000111.8T138 Y139 Y140 S145 L146T138-S142 VanDerWaalsContact O-CB 3.3Å; T138-S142 WeakPolarHBondContact O-CB 3.42Å; T138-S142 PolarHBondContact O-N 2.87Å; Y139-S142 WeakPolarHBondContact O-CB 3.37Å; Y139-S142 PolarHBondContact O-N 3.34Å; Y140-S142 VanDerWaalsContact C-N 3.26Å; Y140-S142 PolarHBondContact O-N 3.1Å; S142-S145 PolarHBondContact O-N 2.87Å; S142-S145 PolarHBondContact O-OG 3.1Å; S142-L146 WeakPolarHBondContact O-CG 3.4Å; S142-L146 PolarHBondContact O-N 2.98Å
143V60Low62.4Low52 Ų52114.1 Ų114.132%0.31556%0.556SS.*Hα-helixtrans-66.6-39.5177.1-60.30000112.4Y139 Y140 S145 L146 Q147Y139-V143 PolarHBondContact O-N 3.26Å; Y140-V143 HydrophobicContact CD1-CG2 3.91Å; Y140-V143 VanDerWaalsContact O-CG2 3.3Å; Y140-V143 WeakPolarHBondContact O-CG2 3.49Å; Y140-V143 PolarHBondContact O-N 2.79Å; V143-S145 VanDerWaalsContact C-N 3.34Å; V143-S145 PolarHBondContact O-N 3.09Å; V143-L146 PolarHBondContact O-N 2.96Å; V143-Q147 WeakPolarHBondContact O-CB 3.27Å; V143-Q147 PolarHBondContact O-N 2.77Å
144D65.7Low61.8Low97 Ų97115.8 Ų115.852%0.51956%0.558SS.*Hα-helixtrans-62.2-44.2174.5-171.661.5000110.4Y140 L146 Q147 R148Y140-D144 WeakPolarHBondContact O-CB 3.27Å; Y140-D144 PolarHBondContact O-N 3.09Å; D144-L146 VanDerWaalsContact C-N 3.31Å; D144-L146 PolarHBondContact O-N 3.27Å; D144-Q147 PolarHBondContact O-N 3.42Å; D144-R148 VanDerWaalsContact O-CB 3.29Å; D144-R148 WeakPolarHBondContact O-CB 3.27Å; D144-R148 PolarHBondContact O-N 2.91Å
145S65.3Low61.5Low51 Ų51117.7 Ų117.736%0.35757%0.572SS.*Hα-helixtrans-61.9-36.2176.276.20000113.3G141 S142 V143 R149G141-S145 VanDerWaalsContact O-CB 3.26Å; G141-S145 WeakPolarHBondContact O-CB 3.39Å; G141-S145 PolarHBondContact O-N 2.85Å; G141-S145 PolarHBondContact O-OG 2.88Å; S142-S145 PolarHBondContact O-N 2.87Å; S142-S145 PolarHBondContact O-OG 3.1Å; V143-S145 VanDerWaalsContact C-N 3.34Å; V143-S145 PolarHBondContact O-N 3.09Å; S145-R149 WeakPolarHBondContact O-CB 3.32Å; S145-R149 VanDerWaalsContact O-CG 3.31Å; S145-R149 WeakPolarHBondContact O-CG 3.28Å; S145-R149 PolarHBondContact O-N 3.38Å
146L66.2Low61.6Low92 Ų92121.9 Ų121.948%0.48259%0.592SS.*Hα-helixtrans-68.8-43.7175.5-74168.1000111S142 V143 D144 R149 Q150S142-L146 WeakPolarHBondContact O-CG 3.4Å; S142-L146 PolarHBondContact O-N 2.98Å; V143-L146 PolarHBondContact O-N 2.96Å; D144-L146 VanDerWaalsContact C-N 3.31Å; D144-L146 PolarHBondContact O-N 3.27Å; L146-R149 PolarHBondContact O-N 2.9Å; L146-Q150 WeakPolarHBondContact O-CG 3.38Å; L146-Q150 PolarHBondContact O-N 2.78Å
147Q66.5Low61.3Low117 Ų117122.3 Ų122.355%0.54761%0.606SS.*Hα-helixtrans-68.3-38.4179.6-153.2152.5-3.300111.3V143 D144 Q150 L151V143-Q147 WeakPolarHBondContact O-CB 3.27Å; V143-Q147 PolarHBondContact O-N 2.77Å; D144-Q147 PolarHBondContact O-N 3.42Å; Q147-Q150 WeakPolarHBondContact O-CB 3.48Å; Q147-Q150 PolarHBondContact O-N 2.99Å; Q147-L151 WeakPolarHBondContact O-CG 3.3Å; Q147-L151 PolarHBondContact O-N 3.01Å
148R64.4Low60.4Low168 Ų168118.5 Ų118.563%0.63460%0.599SS**Hα-helixtrans-65-41.6173.4-141.8172.7-149.9-107.82.2112D144 Q150 L151 L152D144-R148 VanDerWaalsContact O-CB 3.29Å; D144-R148 WeakPolarHBondContact O-CB 3.27Å; D144-R148 PolarHBondContact O-N 2.91Å; R148-Q150 VanDerWaalsContact C-N 3.3Å; R148-Q150 PolarHBondContact O-N 3.1Å; R148-L151 PolarHBondContact O-N 3.47Å; R148-L152 WeakPolarHBondContact O-CB 3.39Å; R148-L152 WeakPolarHBondContact O-CG 3.49Å; R148-L152 PolarHBondContact O-N 3.38Å
149R70Confident59.6Low178 Ų178119.1 Ų119.167%0.67260%0.604SS**Hα-helixtrans-64.1-33.7172.8-80178173.2-175.10.1112.5S145 L146 R153S145-R149 WeakPolarHBondContact O-CB 3.32Å; S145-R149 VanDerWaalsContact O-CG 3.31Å; S145-R149 WeakPolarHBondContact O-CG 3.28Å; S145-R149 PolarHBondContact O-N 3.38Å; L146-R149 PolarHBondContact O-N 2.9Å; R149-R153 WeakPolarHBondContact O-CG 3.16Å; R149-R153 PolarHBondContact O-N 2.87Å
150Q71.6Confident58.8Low133 Ų133117.3 Ų117.362%0.62162%0.618SS**Hα-helixtrans-72.7-40174.9-73.8173.5-10.500112.1L146 Q147 R148 R153L146-Q150 WeakPolarHBondContact O-CG 3.38Å; L146-Q150 PolarHBondContact O-N 2.78Å; Q147-Q150 WeakPolarHBondContact O-CB 3.48Å; Q147-Q150 PolarHBondContact O-N 2.99Å; R148-Q150 VanDerWaalsContact C-N 3.3Å; R148-Q150 PolarHBondContact O-N 3.1Å; Q150-R153 PolarHBondContact O-N 2.85Å
151L65Low57.8Low113 Ų113120.2 Ų120.259%0.59263%0.634SS**Hα-helixtrans-65.8-42.9176.8-74.3169.1000112.2Q147 R148 R153 R154Q147-L151 WeakPolarHBondContact O-CG 3.3Å; Q147-L151 PolarHBondContact O-N 3.01Å; R148-L151 PolarHBondContact O-N 3.47Å; L151-R153 PolarHBondContact O-N 3.02Å; L151-R154 PolarHBondContact O-N 3.44Å
152L65.9Low56.8Low143 Ų143130.4 Ų130.475%0.74968%0.677SS**THydrogen-bonded Turntrans-66.1-14.9176.3-72.7167.6000113.9R148R148-L152 WeakPolarHBondContact O-CB 3.39Å; R148-L152 WeakPolarHBondContact O-CG 3.49Å; R148-L152 PolarHBondContact O-N 3.38Å
153R63.9Low56.5Low218 Ų218133.9 Ų133.982%0.82369%0.69SS**THydrogen-bonded Turntrans-89.3-6.1176.2-79.1179.9178.1-108.60.9113.8R149 Q150 L151 P155R149-R153 WeakPolarHBondContact O-CG 3.16Å; R149-R153 PolarHBondContact O-N 2.87Å; Q150-R153 PolarHBondContact O-N 2.85Å; L151-R153 PolarHBondContact O-N 3.02Å; R153-P155 WeakPolarHBondContact O-CD 3.36Å
154R47.9Very low56.3Low195 Ų195138.2 Ų138.274%0.73671%0.709SS**SBendtrans-76.4120.4173.5-70-167.9171.2-161.9-2.3108.5L151 I156L151-R154 PolarHBondContact O-N 3.44Å; R154-I156 PolarHBondContact O-N 3.39Å
155P47.2Very low55.8Low121 Ų121140.4 Ų140.479%0.78672%0.72SS**  trans-59.7129.1176.722.8-29.3000108.6R153 S157R153-P155 WeakPolarHBondContact O-CD 3.36Å; P155-S157 VanDerWaalsContact C-N 3.34Å; P155-S157 PolarHBondContact O-N 3Å
156I51.8Low55.2Low166 Ų166145.7 Ų145.785%0.85174%0.741SS**  trans-63.2100172.3-56.9172.3000105.6R154 G158R154-I156 PolarHBondContact O-N 3.39Å; I156-G158 PolarHBondContact O-N 3.15Å
157S50.9Low54.6Low118 Ų118149.1 Ų149.183%0.82576%0.757SS**  trans-69.284.416759.20000107.1P155P155-S157 VanDerWaalsContact C-N 3.34Å; P155-S157 PolarHBondContact O-N 3Å
158G40.2Very low53.8Low51 Ų51151.2 Ų151.253%0.52677%0.771SS.*PPolyproline II helixtrans-63.6148.5165.800000109.5I156 A160I156-G158 PolarHBondContact O-N 3.15Å; G158-A160 PolarHBondContact O-N 2.71Å
159P42.4Very low53Low111 Ų111150 Ų15072%0.72178%0.781SS**PPolyproline II helixtrans-66127.8176.626.9-30.4000109.3F161P159-F161 PolarHBondContact O-N 2.7Å
160A42.2Very low51.7Low102 Ų102147.8 Ų147.884%0.84379%0.79SS**PPolyproline II helixtrans-64.1122.1171.300000108.9G158G158-A160 PolarHBondContact O-N 2.71Å
161F42.4Very low50Low196 Ų196149.1 Ų149.186%0.8680%0.804SS**PPolyproline II helixtrans-88.7136.8159.8-79.5-89.9000108.1P159P159-F161 PolarHBondContact O-N 2.7Å
162L40.6Very low48.7Very low255 Ų255152.4 Ų152.4100%1.33582%0.823SS**  trans-53.50-172.8-68.5164.2000114

Retrieved 162 of 162 residues in 401.7 ms (Link to these results)

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