A0A077Z8J8_TRITR Loading...

Prostamide/prostaglandin F synthase

Catalyzes the reduction of prostaglandin-ethanolamide H(2) (prostamide H(2)) to prostamide F(2alpha) with NADPH as proton donor. Also able to reduce prostaglandin H(2) to prostaglandin F(2alpha).

AlphaFold DB , UniProt , Accession A0A077Z8J8, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 199 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M94.5Very high97.1Very high15 Ų1559.1 Ų59.17%0.07428%0.276CS..  0-16.70-161.557.880.600112.9K3 V4 M20 W24 F33 L98 F142 V144 G148 M150M1-K3 VanDerWaalsContact C-N 3.29Å; M1-K3 PolarHBondContact O-N 2.76Å; M1-K3 VanDerWaalsContact O-N 3.11Å; M1-V4 HydrophobicContact CG-CG2 4.29Å; M1-V4 WeakPolarHBondContact O-CG2 3.46Å; M1-V4 PolarHBondContact O-N 3.33Å; M1-V4 VanDerWaalsContact O-N 3.12Å; M1-V4 HydrophobicContact SD-CG2 3.61Å; M1-M20 HydrophobicContact SD-CE 4.27Å; M1-W24 HydrophobicContact CB-CH2 4.07Å; M1-W24 HydrophobicContact CB-CZ2 3.99Å; M1-W24 HydrophobicContact CB-CZ3 4.49Å; M1-W24 HydrophobicContact CG-CD2 4.48Å; M1-W24 HydrophobicContact CG-CE3 4.08Å; M1-W24 HydrophobicContact CG-CH2 3.08Å; M1-W24 HydrophobicContact CG-CZ2 3.5Å; M1-W24 HydrophobicContact CG-CZ3 3.39Å; M1-W24 HydrophobicContact SD-CH2 4.31Å; M1-W24 HydrophobicContact SD-CZ3 4.43Å; M1-F33 HydrophobicContact CE-CE2 4.44Å; M1-L98 HydrophobicContact CE-CD2 4.4Å; M1-L98 HydrophobicContact SD-CD1 4.41Å; M1-L98 HydrophobicContact SD-CD2 3.63Å; M1-F142 HydrophobicContact CE-CB 3.56Å; M1-F142 HydrophobicContact CE-CD1 4.4Å; M1-F142 HydrophobicContact CE-CD2 3.97Å; M1-F142 HydrophobicContact CE-CG 3.72Å; M1-V144 HydrophobicContact CB-CB 4.45Å; M1-V144 HydrophobicContact CB-CG1 3.58Å; M1-V144 HydrophobicContact CB-CG2 3.92Å; M1-V144 HydrophobicContact CE-CG2 3.46Å; M1-V144 VanDerWaalsContact CE-CG2 3.46Å; M1-V144 HydrophobicContact CG-CG1 4.15Å; M1-V144 HydrophobicContact CG-CG2 4Å; M1-G148 WeakPolarHBondContact CB-O 3.47Å; M1-G148 PolarHBondContact N-O 2.78Å; M1-M150 HydrophobicContact CB-CE 4.42Å; M1-M150 HydrophobicContact CE-CE 4.32Å; M1-M150 HydrophobicContact SD-CE 4.34Å
2N93.9Very high97.1Very high95 Ų9554.7 Ų54.751%0.50826%0.256SS..G310 helixtrans-54.2-31.1-176.1-69.1-27.3000117.1V4 A5 D147 G148N2-V4 PolarHBondContact O-N 3.18Å; N2-A5 VanDerWaalsContact O-CB 3.28Å; N2-A5 WeakPolarHBondContact O-CB 3.26Å; N2-A5 PolarHBondContact O-N 2.71Å; N2-D147 PolarHBondContact ND2-O 3.15Å; N2-D147 PolarHBondContact OD1-O 2.94Å; N2-G148 WeakPolarHBondContact OD1-CA 3.45Å
3K95.8Very high96.9Very high144 Ų14455.5 Ų55.563%0.62626%0.263SS*.G310 helixtrans-56.4-35.9177.6-175.4-179.7171.7-161.20112.7M1 D97M1-K3 VanDerWaalsContact C-N 3.29Å; M1-K3 PolarHBondContact O-N 2.76Å; M1-K3 VanDerWaalsContact O-N 3.11Å; K3-D97 HydrophobicContact CD-CB 4.29Å; K3-D97 VanDerWaalsContact CE-OD1 3.29Å; K3-D97 WeakPolarHBondContact CE-OD1 3.37Å; K3-D97 PolarHBondContact NZ-O 2.67Å; K3-D97 IonicContact NZ-OD1 3.23Å; K3-D97 PolarHBondContact NZ-OD1 3.17Å
4V97.4Very high96.9Very high0 Ų057.4 Ų57.40%028%0.28CS..G310 helixtrans-108.113.5-176.8-57.50000112.2M1 N2 K6 D7 M20 L94 D97 L98M1-V4 HydrophobicContact CG-CG2 4.29Å; M1-V4 WeakPolarHBondContact O-CG2 3.46Å; M1-V4 PolarHBondContact O-N 3.33Å; M1-V4 VanDerWaalsContact O-N 3.12Å; M1-V4 HydrophobicContact SD-CG2 3.61Å; N2-V4 PolarHBondContact O-N 3.18Å; V4-K6 PolarHBondContact O-N 3.48Å; V4-K6 VanDerWaalsContact O-N 3.13Å; V4-D7 HydrophobicContact CB-CB 4.38Å; V4-D7 WeakPolarHBondContact O-CB 3.29Å; V4-D7 PolarHBondContact O-N 2.96Å; V4-M20 HydrophobicContact CG2-CE 4.37Å; V4-M20 VanDerWaalsContact O-CB 3.22Å; V4-M20 WeakPolarHBondContact O-CB 3.25Å; V4-L94 HydrophobicContact CB-CD1 3.54Å; V4-L94 HydrophobicContact CG1-CD1 3.78Å; V4-L94 HydrophobicContact CG2-CD1 3.77Å; V4-D97 HydrophobicContact CG1-CB 3.64Å; V4-L98 HydrophobicContact CG1-CD2 4.25Å; V4-L98 HydrophobicContact CG1-CG 4.15Å; V4-L98 HydrophobicContact CG2-CD1 4.38Å; V4-L98 HydrophobicContact CG2-CD2 3.76Å; V4-L98 HydrophobicContact CG2-CG 4.14Å
5A97.4Very high96.8Very high15 Ų1558.1 Ų58.112%0.12429%0.286CS..THydrogen-bonded Turntrans-59.2-28-176.200000113.8N2 S21 W24N2-A5 VanDerWaalsContact O-CB 3.28Å; N2-A5 WeakPolarHBondContact O-CB 3.26Å; N2-A5 PolarHBondContact O-N 2.71Å; A5-S21 VanDerWaalsContact O-CB 3.25Å; A5-S21 WeakPolarHBondContact O-CB 3.37Å; A5-S21 PolarHBondContact O-N 2.91Å; A5-S21 VanDerWaalsContact O-N 3.11Å; A5-S21 PolarHBondContact O-OG 3.11Å; A5-W24 HydrophobicContact CB-CZ2 4.2Å
6K97.6Very high96.9Very high183 Ų18361.5 Ų61.580%0.79630%0.301SS*.THydrogen-bonded Turntrans-95.5-1.6-179.6-61.3-176.2-178.8-179.70113.3V4V4-K6 PolarHBondContact O-N 3.48Å; V4-K6 VanDerWaalsContact O-N 3.13Å
7D98.1Very high97Very high44 Ų4466 Ų6624%0.23532%0.321CS..  trans-70.9147.8178-70.710.6000109.6V4 M20 L94V4-D7 HydrophobicContact CB-CB 4.38Å; V4-D7 WeakPolarHBondContact O-CB 3.29Å; V4-D7 PolarHBondContact O-N 2.96Å; D7-M20 HydrophobicContact CB-CG 3.96Å; D7-M20 WeakPolarHBondContact O-CG 3.06Å; D7-M20 PolarHBondContact O-N 3.5Å; D7-L94 HydrophobicContact CB-CD1 4.19Å; D7-L94 WeakPolarHBondContact OD2-CD1 3.27Å
8I98.2Very high97Very high54 Ų5463.4 Ų63.428%0.27731%0.31SS..EExtended strand (participates in β ladder)trans-99.4135.2177.2-61.1-65.1000108.8E17 V18 L19 P90I8-E17 HydrophobicContact CG2-CB 3.68Å; I8-E17 HydrophobicContact CG2-CG 3.8Å; I8-V18 WeakPolarHBondContact CA-O 3.46Å; I8-L19 HydrophobicContact CD1-CD2 3.6Å; I8-L19 HydrophobicContact CD1-CG 3.91Å; I8-P90 WeakPolarHBondContact O-CD 3.48Å
9V98.4Very high97.1Very high0 Ų064.3 Ų64.30%032%0.316CS..EExtended strand (participates in β ladder)trans-120.4155.1164.1-62.90000109.3V18 M20 F23 I66 Y87 Y88 L94V9-V18 PolarHBondContact N-O 2.98Å; V9-V18 PolarHBondContact O-N 2.95Å; V9-M20 HydrophobicContact CG1-CG 4.23Å; V9-M20 HydrophobicContact CG1-SD 3.61Å; V9-M20 HydrophobicContact CG2-SD 4.24Å; V9-F23 HydrophobicContact CG2-CE2 3.65Å; V9-F23 HydrophobicContact CG2-CZ 3.47Å; V9-F23 VanDerWaalsContact CG2-CZ 3.47Å; V9-I66 HydrophobicContact CG1-CD1 4.34Å; V9-I66 HydrophobicContact CG1-CG2 4.18Å; V9-Y87 HydrophobicContact CG2-CD1 3.91Å; V9-Y87 HydrophobicContact CG2-CG 4.13Å; V9-Y88 WeakPolarHBondContact CA-O 3.35Å; V9-L94 HydrophobicContact CG1-CD2 3.67Å
10C98.5Very high97.2Very high6 Ų661.1 Ų61.14%0.04130%0.3CS..EExtended strand (participates in β ladder)trans-111.1132.5-176.6-62.60000109.3V12 E16 Y87 Y88C10-V12 PolarHBondContact O-N 2.8Å; C10-E16 CarbonylContact C-O 3.53Å; C10-E16 VanDerWaalsContact CA-O 3.29Å; C10-E16 WeakPolarHBondContact CA-O 3.44Å; C10-Y87 CarbonylContact O-C 3.49Å; C10-Y87 WeakPolarHBondContact O-CA 3.23Å; C10-Y87 WeakPolarHBondContact O-CB 3.46Å; C10-Y88 HydrophobicContact CB-CD1 3.98Å; C10-Y88 HydrophobicContact CB-CE1 3.39Å; C10-Y88 HydrophobicContact CB-CE2 4.11Å; C10-Y88 VanDerWaalsContact CB-CZ 3.45Å; C10-Y88 PolarHBondContact N-O 3.06Å; C10-Y88 WeakPolarHBondContact O-CD1 3.42Å; C10-Y88 PolarHBondContact O-N 3.28Å
11R98.2Very high97.2Very high94 Ų9460 Ų6036%0.35530%0.298SS..EExtended strand (participates in β ladder)trans-63.2132173.1-163.1-177.6149.6143.30.7109.1D13 N15 E16 Y87R11-D13 VanDerWaalsContact C-N 3.31Å; R11-D13 VanDerWaalsContact CD-OD1 3.31Å; R11-D13 WeakPolarHBondContact CD-OD1 3.31Å; R11-D13 WeakPolarHBondContact CG-OD1 2.93Å; R11-D13 IonicContact CZ-OD1 3.5Å; R11-D13 IonicContact CZ-OD2 2.95Å; R11-D13 IonicContact NE-OD1 2.78Å; R11-D13 PolarHBondContact NE-OD1 2.67Å; R11-D13 IonicContact NE-OD2 3.53Å; R11-D13 PolarHBondContact NE-OD2 3.47Å; R11-D13 VanDerWaalsContact NE-OD2 3.15Å; R11-D13 IonicContact NH2-OD2 2.77Å; R11-D13 PolarHBondContact NH2-OD2 3.45Å; R11-D13 PolarHBondContact O-N 3.24Å; R11-N15 VanDerWaalsContact O-CA 3.24Å; R11-N15 WeakPolarHBondContact O-CA 3.24Å; R11-N15 PolarHBondContact O-N 3.22Å; R11-E16 HydrophobicContact CB-CB 4.11Å; R11-E16 PolarHBondContact N-O 3.1Å; R11-Y87 VanDerWaalsContact CA-CD1 3.48Å; R11-Y87 HydrophobicContact CB-CD1 4Å; R11-Y87 HydrophobicContact CB-CE1 3.79Å; R11-Y87 HydrophobicContact CG-CD1 4.41Å; R11-Y87 HydrophobicContact CG-CE1 4Å
12V96.9Very high97.3Very high6 Ų661 Ų614%0.03631%0.307CS..THydrogen-bonded Turntrans-69.3-26.7-16376.90000114.4C10 F37 R70 W73 I86 Y88C10-V12 PolarHBondContact O-N 2.8Å; V12-F37 HydrophobicContact CG2-CE2 4.13Å; V12-F37 HydrophobicContact CG2-CZ 4.11Å; V12-R70 HydrophobicContact CG2-CG 4.03Å; V12-R70 PolarHBondContact O-NE 2.83Å; V12-R70 PolarHBondContact O-NH2 3.1Å; V12-R70 VanDerWaalsContact O-NH2 3.08Å; V12-W73 HydrophobicContact CB-CD2 4.43Å; V12-W73 HydrophobicContact CB-CE3 4.36Å; V12-W73 HydrophobicContact CG1-CD2 4.02Å; V12-W73 HydrophobicContact CG1-CE3 3.49Å; V12-W73 VanDerWaalsContact CG1-CE3 3.49Å; V12-W73 HydrophobicContact CG1-CZ3 3.83Å; V12-W73 HydrophobicContact CG2-CB 3.57Å; V12-W73 HydrophobicContact CG2-CD2 3.66Å; V12-W73 HydrophobicContact CG2-CE3 4Å; V12-W73 HydrophobicContact CG2-CG 3.44Å; V12-W73 VanDerWaalsContact CG2-CG 3.44Å; V12-I86 HydrophobicContact CB-CB 4.45Å; V12-I86 HydrophobicContact CB-CG2 4.05Å; V12-I86 HydrophobicContact CG1-CB 3.74Å; V12-I86 HydrophobicContact CG1-CG2 3.72Å; V12-I86 WeakPolarHBondContact CG1-O 3.4Å; V12-I86 HydrophobicContact CG2-CG2 4.48Å; V12-I86 PolarHBondContact N-O 3.19Å; V12-Y88 HydrophobicContact CB-CD1 4.48Å; V12-Y88 HydrophobicContact CG2-CD1 4.27Å
13D95.2Very high97.5Very high66 Ų6656.7 Ų56.735%0.35328%0.284SS..THydrogen-bonded Turntrans-85.2-39.6-177.755.10.4000112.6R11 W73R11-D13 VanDerWaalsContact C-N 3.31Å; R11-D13 VanDerWaalsContact CD-OD1 3.31Å; R11-D13 WeakPolarHBondContact CD-OD1 3.31Å; R11-D13 WeakPolarHBondContact CG-OD1 2.93Å; R11-D13 IonicContact CZ-OD1 3.5Å; R11-D13 IonicContact CZ-OD2 2.95Å; R11-D13 IonicContact NE-OD1 2.78Å; R11-D13 PolarHBondContact NE-OD1 2.67Å; R11-D13 IonicContact NE-OD2 3.53Å; R11-D13 PolarHBondContact NE-OD2 3.47Å; R11-D13 VanDerWaalsContact NE-OD2 3.15Å; R11-D13 IonicContact NH2-OD2 2.77Å; R11-D13 PolarHBondContact NH2-OD2 3.45Å; R11-D13 PolarHBondContact O-N 3.24Å; D13-W73 HydrophobicContact CB-CH2 4.01Å; D13-W73 HydrophobicContact CB-CZ3 4.41Å
14T96.3Very high97.6Very high81 Ų8150.2 Ų50.250%0.49726%0.255SS..THydrogen-bonded Turntrans-112.6-15.9-167.849.70000113.9E16T14-E16 PolarHBondContact O-N 3.12Å; T14-E16 PolarHBondContact OG1-N 2.96Å
15N96.3Very high97.6Very high69 Ų6953.1 Ų53.137%0.36928%0.275SS..  trans59.918.9-167.3-50.4-60.3000114.3R11 E17 Y88R11-N15 VanDerWaalsContact O-CA 3.24Å; R11-N15 WeakPolarHBondContact O-CA 3.24Å; R11-N15 PolarHBondContact O-N 3.22Å; N15-E17 PolarHBondContact O-N 3.1Å; N15-Y88 PolarHBondContact OD1-OH 3.46Å
16E97.8Very high97.4Very high112 Ų11260.9 Ų60.952%0.52331%0.309SS..  trans-57.7126.2171.9-176.8-174.5176.100110C10 R11 T14 V18C10-E16 CarbonylContact C-O 3.53Å; C10-E16 VanDerWaalsContact CA-O 3.29Å; C10-E16 WeakPolarHBondContact CA-O 3.44Å; R11-E16 HydrophobicContact CB-CB 4.11Å; R11-E16 PolarHBondContact N-O 3.1Å; T14-E16 PolarHBondContact O-N 3.12Å; T14-E16 PolarHBondContact OG1-N 2.96Å; E16-V18 HydrophobicContact CG-CG2 4.46Å
17E98.4Very high97.3Very high138 Ų13853.2 Ų53.265%0.64528%0.282SS*.EExtended strand (participates in β ladder)trans-81.1130.6179-69.8-169.9172.500111.4I8 N15I8-E17 HydrophobicContact CG2-CB 3.68Å; I8-E17 HydrophobicContact CG2-CG 3.8Å; N15-E17 PolarHBondContact O-N 3.1Å
18V98.1Very high97.3Very high19 Ų1953 Ų5312%0.11528%0.282CS..EExtended strand (participates in β ladder)trans-133135.2-177.5-179.30000109.6I8 V9 E16 S22 F23 Y87I8-V18 WeakPolarHBondContact CA-O 3.46Å; V9-V18 PolarHBondContact N-O 2.98Å; V9-V18 PolarHBondContact O-N 2.95Å; E16-V18 HydrophobicContact CG-CG2 4.46Å; V18-S22 WeakPolarHBondContact CG1-OG 3.44Å; V18-F23 HydrophobicContact CG1-CD1 4.49Å; V18-F23 HydrophobicContact CG1-CE1 3.76Å; V18-F23 HydrophobicContact CG1-CZ 4.07Å; V18-Y87 HydrophobicContact CB-CE1 4.18Å; V18-Y87 HydrophobicContact CG2-CE1 3.89Å
19L98Very high97.3Very high81 Ų8150.4 Ų50.442%0.42427%0.269SS..EExtended strand (participates in β ladder)trans-70.3133.2171.7-78.2165.8000110.2I8 S21 S22I8-L19 HydrophobicContact CD1-CD2 3.6Å; I8-L19 HydrophobicContact CD1-CG 3.91Å; L19-S21 PolarHBondContact O-N 2.92Å; L19-S22 VanDerWaalsContact O-CB 3.27Å; L19-S22 WeakPolarHBondContact O-CB 3.28Å; L19-S22 PolarHBondContact O-N 3.49Å; L19-S22 PolarHBondContact O-OG 3.31Å
20M98.1Very high97.3Very high0 Ų050.4 Ų50.40%027%0.269CS..G310 helixtrans-49.5-46.9174.3-80.6-65-64.400112.1M1 V4 D7 V9 S22 F23 W24 V31 F33 I66 L94M1-M20 HydrophobicContact SD-CE 4.27Å; V4-M20 HydrophobicContact CG2-CE 4.37Å; V4-M20 VanDerWaalsContact O-CB 3.22Å; V4-M20 WeakPolarHBondContact O-CB 3.25Å; D7-M20 HydrophobicContact CB-CG 3.96Å; D7-M20 WeakPolarHBondContact O-CG 3.06Å; D7-M20 PolarHBondContact O-N 3.5Å; V9-M20 HydrophobicContact CG1-CG 4.23Å; V9-M20 HydrophobicContact CG1-SD 3.61Å; V9-M20 HydrophobicContact CG2-SD 4.24Å; M20-S22 PolarHBondContact O-N 2.85Å; M20-S22 VanDerWaalsContact O-N 3.12Å; M20-F23 WeakPolarHBondContact O-CB 3.22Å; M20-F23 VanDerWaalsContact O-CD2 3.23Å; M20-F23 WeakPolarHBondContact O-CD2 3.44Å; M20-F23 WeakPolarHBondContact O-CG 3.49Å; M20-F23 PolarHBondContact O-N 2.88Å; M20-F23 VanDerWaalsContact O-N 3.1Å; M20-F23 HydrophobicContact SD-CD2 4.16Å; M20-F23 HydrophobicContact SD-CE2 3.78Å; M20-W24 VanDerWaalsContact C-CZ3 3.48Å; M20-W24 HydrophobicContact CB-CH2 3.86Å; M20-W24 HydrophobicContact CB-CZ3 4.27Å; M20-W24 HydrophobicContact CE-CH2 4.37Å; M20-W24 HydrophobicContact CE-CZ3 4.12Å; M20-W24 VanDerWaalsContact O-CH2 3.31Å; M20-W24 WeakPolarHBondContact O-CH2 3.44Å; M20-W24 WeakPolarHBondContact O-CZ3 3.35Å; M20-V31 HydrophobicContact CE-CG1 4.4Å; M20-F33 HydrophobicContact CE-CZ 3.83Å; M20-I66 HydrophobicContact CE-CD1 3.98Å; M20-I66 HydrophobicContact SD-CD1 3.64Å; M20-L94 HydrophobicContact CE-CD1 4.34Å; M20-L94 HydrophobicContact CG-CD1 4.34Å; M20-L94 HydrophobicContact SD-CD1 4.45Å; M20-L94 HydrophobicContact SD-CD2 4.07Å
21S97.9Very high97.3Very high37 Ų3750.1 Ų50.126%0.25927%0.267SS..G310 helixtrans-60.7-21.8179.748.40000115.6A5 L19 F23 W24 S25A5-S21 VanDerWaalsContact O-CB 3.25Å; A5-S21 WeakPolarHBondContact O-CB 3.37Å; A5-S21 PolarHBondContact O-N 2.91Å; A5-S21 VanDerWaalsContact O-N 3.11Å; A5-S21 PolarHBondContact O-OG 3.11Å; L19-S21 PolarHBondContact O-N 2.92Å; S21-F23 PolarHBondContact O-N 3.03Å; S21-W24 PolarHBondContact O-N 3.13Å; S21-S25 WeakPolarHBondContact O-CB 3.2Å; S21-S25 PolarHBondContact O-N 3.18Å; S21-S25 VanDerWaalsContact O-N 3.1Å
22S97.8Very high97.3Very high38 Ų3846 Ų4627%0.26625%0.252SS..G310 helixtrans-63.3-26.6176.7750000112.3V18 L19 M20 W24 S25 R62V18-S22 WeakPolarHBondContact CG1-OG 3.44Å; L19-S22 VanDerWaalsContact O-CB 3.27Å; L19-S22 WeakPolarHBondContact O-CB 3.28Å; L19-S22 PolarHBondContact O-N 3.49Å; L19-S22 PolarHBondContact O-OG 3.31Å; M20-S22 PolarHBondContact O-N 2.85Å; M20-S22 VanDerWaalsContact O-N 3.12Å; S22-W24 PolarHBondContact O-N 3.02Å; S22-S25 PolarHBondContact O-N 3.34Å; S22-S25 PolarHBondContact O-OG 3.22Å; S22-R62 PolarHBondContact O-NH1 2.91Å
23F97.8Very high97.4Very high4 Ų445.8 Ų45.82%0.01825%0.25CS..G310 helixtrans-64.7-38.7-177.6-61.5-38.4000113.4V9 V18 M20 S21 C29 R62 V64 I66 Y87V9-F23 HydrophobicContact CG2-CE2 3.65Å; V9-F23 HydrophobicContact CG2-CZ 3.47Å; V9-F23 VanDerWaalsContact CG2-CZ 3.47Å; V18-F23 HydrophobicContact CG1-CD1 4.49Å; V18-F23 HydrophobicContact CG1-CE1 3.76Å; V18-F23 HydrophobicContact CG1-CZ 4.07Å; M20-F23 WeakPolarHBondContact O-CB 3.22Å; M20-F23 VanDerWaalsContact O-CD2 3.23Å; M20-F23 WeakPolarHBondContact O-CD2 3.44Å; M20-F23 WeakPolarHBondContact O-CG 3.49Å; M20-F23 PolarHBondContact O-N 2.88Å; M20-F23 VanDerWaalsContact O-N 3.1Å; M20-F23 HydrophobicContact SD-CD2 4.16Å; M20-F23 HydrophobicContact SD-CE2 3.78Å; S21-F23 PolarHBondContact O-N 3.03Å; F23-C29 WeakPolarHBondContact O-CB 3.35Å; F23-R62 WeakPolarHBondContact O-CD 3.49Å; F23-V64 HydrophobicContact CD1-CG1 4.08Å; F23-V64 HydrophobicContact CD2-CG2 4.12Å; F23-V64 HydrophobicContact CE1-CG1 4.31Å; F23-V64 HydrophobicContact CE2-CG2 4.29Å; F23-V64 HydrophobicContact CG-CG1 4.47Å; F23-V64 HydrophobicContact CG-CG2 4.25Å; F23-I66 HydrophobicContact CE2-CD1 3.95Å; F23-Y87 HydrophobicContact CE1-CD2 4.28Å; F23-Y87 HydrophobicContact CE1-CE1 4.13Å; F23-Y87 AromaticContact CE1-CE2 3.71Å; F23-Y87 HydrophobicContact CE1-CE2 3.71Å; F23-Y87 AromaticContact CE1-CZ 3.66Å; F23-Y87 HydrophobicContact CZ-CD1 4.13Å; F23-Y87 AromaticContact CZ-CD2 3.94Å; F23-Y87 HydrophobicContact CZ-CD2 3.94Å; F23-Y87 HydrophobicContact CZ-CE1 4.08Å; F23-Y87 AromaticContact CZ-CE2 3.84Å; F23-Y87 HydrophobicContact CZ-CE2 3.84Å; F23-Y87 HydrophobicContact CZ-CG 4.1Å; F23-Y87 AromaticContact CZ-CZ 3.95Å
24W97.5Very high97.5Very high7 Ų742.7 Ų42.73%0.02723%0.234CC..THydrogen-bonded Turntrans-105.3-1.3178.457.289000113.5M1 A5 M20 S21 S22 Q26 G27 C29 V144 D145 K146M1-W24 HydrophobicContact CB-CH2 4.07Å; M1-W24 HydrophobicContact CB-CZ2 3.99Å; M1-W24 HydrophobicContact CB-CZ3 4.49Å; M1-W24 HydrophobicContact CG-CD2 4.48Å; M1-W24 HydrophobicContact CG-CE3 4.08Å; M1-W24 HydrophobicContact CG-CH2 3.08Å; M1-W24 HydrophobicContact CG-CZ2 3.5Å; M1-W24 HydrophobicContact CG-CZ3 3.39Å; M1-W24 HydrophobicContact SD-CH2 4.31Å; M1-W24 HydrophobicContact SD-CZ3 4.43Å; A5-W24 HydrophobicContact CB-CZ2 4.2Å; M20-W24 VanDerWaalsContact C-CZ3 3.48Å; M20-W24 HydrophobicContact CB-CH2 3.86Å; M20-W24 HydrophobicContact CB-CZ3 4.27Å; M20-W24 HydrophobicContact CE-CH2 4.37Å; M20-W24 HydrophobicContact CE-CZ3 4.12Å; M20-W24 VanDerWaalsContact O-CH2 3.31Å; M20-W24 WeakPolarHBondContact O-CH2 3.44Å; M20-W24 WeakPolarHBondContact O-CZ3 3.35Å; S21-W24 PolarHBondContact O-N 3.13Å; S22-W24 PolarHBondContact O-N 3.02Å; W24-Q26 PolarHBondContact O-N 3.12Å; W24-G27 CarbonylContact C-O 3.44Å; W24-G27 VanDerWaalsContact CA-O 3.26Å; W24-G27 WeakPolarHBondContact CA-O 3.27Å; W24-G27 PolarHBondContact O-N 3.11Å; W24-C29 HydrophobicContact CB-CB 4.03Å; W24-V144 HydrophobicContact CB-CB 4.37Å; W24-V144 HydrophobicContact CB-CG1 4.16Å; W24-V144 HydrophobicContact CD2-CB 4.43Å; W24-V144 HydrophobicContact CD2-CG1 3.76Å; W24-V144 HydrophobicContact CE3-CB 4.42Å; W24-V144 HydrophobicContact CE3-CG1 4.14Å; W24-V144 HydrophobicContact CG-CB 4.43Å; W24-V144 HydrophobicContact CG-CG1 3.77Å; W24-D145 WeakPolarHBondContact CB-O 3.31Å; W24-K146 VanDerWaalsContact O-CA 3.24Å; W24-K146 WeakPolarHBondContact O-CA 3.21Å
25S96.2Very high97.4Very high61 Ų6139.2 Ų39.243%0.42721%0.211SC..THydrogen-bonded Turntrans-55.6-25.1-176.265.90000115.4S21 S22S21-S25 WeakPolarHBondContact O-CB 3.2Å; S21-S25 PolarHBondContact O-N 3.18Å; S21-S25 VanDerWaalsContact O-N 3.1Å; S22-S25 PolarHBondContact O-N 3.34Å; S22-S25 PolarHBondContact O-OG 3.22Å
26Q93.8Very high97.3Very high179 Ų17936.8 Ų36.884%0.83620%0.197SC*.THydrogen-bonded Turntrans-108.2-4.1-178.5-58.2-54.4-60.300113.8W24W24-Q26 PolarHBondContact O-N 3.12Å
27G96.6Very high97.1Very high21 Ų2131.5 Ų31.522%0.21617%0.172CC..SBendtrans161.4-175.5-17400000113.6W24 C29W24-G27 CarbonylContact C-O 3.44Å; W24-G27 VanDerWaalsContact CA-O 3.26Å; W24-G27 WeakPolarHBondContact CA-O 3.27Å; W24-G27 PolarHBondContact O-N 3.11Å; G27-C29 PolarHBondContact O-N 3.23Å
28T98Very high96.7Very high40 Ų4024.9 Ų24.925%0.24514%0.142CC..  trans-61.5137.6178.3-55.80000110.8V61 R62 V143 V144 L151T28-V61 HydrophobicContact CG2-CG1 4.1Å; T28-V61 WeakPolarHBondContact O-CA 3.41Å; T28-R62 PolarHBondContact O-N 3.39Å; T28-R62 VanDerWaalsContact O-N 3.12Å; T28-V143 HydrophobicContact CG2-CG1 3.57Å; T28-V144 CarbonylContact C-O 3.56Å; T28-V144 VanDerWaalsContact CA-O 3.27Å; T28-V144 WeakPolarHBondContact CA-O 3.24Å; T28-L151 HydrophobicContact CG2-CD1 4.24Å
29C98.4Very high96.3Very high0 Ų024.6 Ų24.60%014%0.14CC..EExtended strand (participates in β ladder)trans-133.1131.9178.3-175.30000111.9F23 W24 G27 R62 V143 V144F23-C29 WeakPolarHBondContact O-CB 3.35Å; W24-C29 HydrophobicContact CB-CB 4.03Å; G27-C29 PolarHBondContact O-N 3.23Å; C29-R62 CarbonylContact C-O 3.57Å; C29-R62 WeakPolarHBondContact CA-O 3.4Å; C29-R62 HydrophobicContact CB-CB 4.31Å; C29-R62 PolarHBondContact SG-O 3.18Å; C29-R62 VanDerWaalsContact SG-O 3.36Å; C29-V143 WeakPolarHBondContact O-CA 3.2Å; C29-V144 PolarHBondContact N-O 3Å; C29-V144 PolarHBondContact O-N 2.95Å
30L98.4Very high95.7Very high0 Ų024.5 Ų24.50%013%0.134CC..EExtended strand (participates in β ladder)trans-84.6117.9162.9173.261.9000109.2V49 L56 R62 A63 V64 W82 F142 V143 I168L30-V49 HydrophobicContact CD2-CG1 3.8Å; L30-L56 HydrophobicContact CB-CD1 4.42Å; L30-L56 HydrophobicContact CD2-CD1 3.64Å; L30-R62 PolarHBondContact N-O 2.92Å; L30-A63 HydrophobicContact CB-CB 4.16Å; L30-A63 HydrophobicContact CD2-CB 4.41Å; L30-A63 CarbonylContact O-C 3.51Å; L30-A63 VanDerWaalsContact O-CA 3.31Å; L30-A63 WeakPolarHBondContact O-CA 3.38Å; L30-V64 PolarHBondContact O-N 2.84Å; L30-W82 HydrophobicContact CD2-CH2 4.45Å; L30-F142 WeakPolarHBondContact CA-O 3.35Å; L30-V143 HydrophobicContact CD1-CG2 4.02Å; L30-I168 HydrophobicContact CD1-CG2 4.19Å; L30-I168 HydrophobicContact CD2-CG2 4.29Å
31V98.4Very high95.1Very high0 Ų024.9 Ų24.90%014%0.136CC..EExtended strand (participates in β ladder)trans-111.2107.1174.9-168.50000108.4M20 F33 V64 I66 F142 V144M20-V31 HydrophobicContact CE-CG1 4.4Å; V31-F33 HydrophobicContact CB-CE2 4.1Å; V31-F33 HydrophobicContact CG1-CD2 3.99Å; V31-F33 HydrophobicContact CG1-CE2 3.33Å; V31-F33 HydrophobicContact CG1-CZ 3.8Å; V31-V64 HydrophobicContact CB-CG2 4.29Å; V31-V64 HydrophobicContact CG1-CG2 3.9Å; V31-V64 HydrophobicContact CG2-CG2 4.19Å; V31-I66 HydrophobicContact CG1-CD1 3.54Å; V31-I66 HydrophobicContact CG1-CG1 4.15Å; V31-F142 PolarHBondContact N-O 3.08Å; V31-F142 PolarHBondContact O-N 3.15Å; V31-V144 HydrophobicContact CG2-CG2 4.36Å
32Y98.2Very high94.7Very high8 Ų823.2 Ų23.23%0.03112%0.124CC..EExtended strand (participates in β ladder)trans-97.2116.3-179.7-174.2-119.8000110.8L34 H45 A46 V49 V64 A65 I66 W82 G140 A141 P163Y32-L34 HydrophobicContact CD1-CD2 4.11Å; Y32-L34 HydrophobicContact CD1-CG 4.24Å; Y32-L34 HydrophobicContact CE1-CD2 3.54Å; Y32-L34 HydrophobicContact CE1-CG 4.13Å; Y32-H45 WeakPolarHBondContact OH-CB 3.29Å; Y32-A46 HydrophobicContact CE1-CB 3.89Å; Y32-V49 HydrophobicContact CD2-CG2 4.32Å; Y32-V49 HydrophobicContact CE2-CG2 4.06Å; Y32-V64 PolarHBondContact N-O 2.81Å; Y32-A65 CarbonylContact O-C 3.54Å; Y32-A65 VanDerWaalsContact O-CA 3.24Å; Y32-A65 WeakPolarHBondContact O-CA 3.44Å; Y32-I66 PolarHBondContact O-N 2.96Å; Y32-W82 HydrophobicContact CD1-CE3 4.29Å; Y32-W82 HydrophobicContact CD1-CZ3 4.03Å; Y32-W82 HydrophobicContact CG-CZ3 4.23Å; Y32-G140 WeakPolarHBondContact CD2-O 3.45Å; Y32-A141 HydrophobicContact CD2-CB 3.89Å; Y32-A141 HydrophobicContact CE2-CB 4.37Å; Y32-P163 HydrophobicContact CE2-CG 3.86Å
33F98Very high94.4Very high1 Ų121.5 Ų21.50%0.00411%0.112CC..EExtended strand (participates in β ladder)trans-96108.6178.6-73.8-94.6000110.2M1 M20 V31 I66 L94 Y95 L98 M100 G139 G140 F142M1-F33 HydrophobicContact CE-CE2 4.44Å; M20-F33 HydrophobicContact CE-CZ 3.83Å; V31-F33 HydrophobicContact CB-CE2 4.1Å; V31-F33 HydrophobicContact CG1-CD2 3.99Å; V31-F33 HydrophobicContact CG1-CE2 3.33Å; V31-F33 HydrophobicContact CG1-CZ 3.8Å; F33-I66 CarbonylContact C-O 3.6Å; F33-I66 WeakPolarHBondContact CA-O 3.5Å; F33-I66 HydrophobicContact CD1-CB 3.94Å; F33-I66 HydrophobicContact CD1-CG2 4.17Å; F33-I66 HydrophobicContact CE1-CB 3.99Å; F33-I66 HydrophobicContact CE1-CD1 3.94Å; F33-I66 HydrophobicContact CE1-CG1 4.48Å; F33-I66 HydrophobicContact CE1-CG2 4.01Å; F33-I66 HydrophobicContact CZ-CD1 3.88Å; F33-L94 HydrophobicContact CE1-CD2 3.88Å; F33-L94 HydrophobicContact CE1-CG 4.1Å; F33-L94 HydrophobicContact CZ-CD2 4.48Å; F33-Y95 HydrophobicContact CB-CE1 4.24Å; F33-Y95 HydrophobicContact CD1-CD2 4.39Å; F33-Y95 HydrophobicContact CD1-CE1 4.27Å; F33-Y95 AromaticContact CD1-CE2 3.75Å; F33-Y95 HydrophobicContact CD1-CE2 3.75Å; F33-Y95 AromaticContact CD1-CZ 3.68Å; F33-Y95 HydrophobicContact CE1-CE2 4.29Å; F33-L98 HydrophobicContact CD1-CD1 4.48Å; F33-L98 HydrophobicContact CD2-CD1 4.4Å; F33-L98 HydrophobicContact CE1-CD1 3.73Å; F33-L98 HydrophobicContact CE2-CD1 3.63Å; F33-L98 HydrophobicContact CZ-CD1 3.23Å; F33-M100 HydrophobicContact CB-CE 3.85Å; F33-M100 HydrophobicContact CB-SD 3.64Å; F33-M100 HydrophobicContact CD1-CE 3.37Å; F33-M100 HydrophobicContact CD1-SD 4.3Å; F33-M100 HydrophobicContact CD2-CE 4.18Å; F33-M100 HydrophobicContact CE1-CE 3.87Å; F33-M100 HydrophobicContact CG-CE 3.53Å; F33-M100 HydrophobicContact CG-SD 4.02Å; F33-M100 HydrophobicContact CZ-CE 4.45Å; F33-G139 CarbonylContact O-C 3.47Å; F33-G139 WeakPolarHBondContact O-CA 3.47Å; F33-G140 WeakPolarHBondContact CA-O 3.48Å; F33-G140 PolarHBondContact N-O 2.92Å; F33-G140 PolarHBondContact O-N 3.46Å; F33-F142 AromaticContact CD2-CD2 3.59Å; F33-F142 HydrophobicContact CD2-CD2 3.59Å; F33-F142 AromaticContact CD2-CE2 3.66Å; F33-F142 HydrophobicContact CD2-CE2 3.66Å; F33-F142 AromaticContact CE2-CD2 3.66Å; F33-F142 HydrophobicContact CE2-CD2 3.66Å; F33-F142 AromaticContact CE2-CE2 3.91Å; F33-F142 HydrophobicContact CE2-CE2 3.91Å
34L96.9Very high94Very high1 Ų122.7 Ų22.71%0.00512%0.117CC..  trans-69.4145.5171.8-67.7161.8000109.7Y32 F37 A46 A65 I66 A67 P68 F76 Y95Y32-L34 HydrophobicContact CD1-CD2 4.11Å; Y32-L34 HydrophobicContact CD1-CG 4.24Å; Y32-L34 HydrophobicContact CE1-CD2 3.54Å; Y32-L34 HydrophobicContact CE1-CG 4.13Å; L34-F37 HydrophobicContact CD1-CD1 3.71Å; L34-F37 HydrophobicContact CD1-CE1 3.44Å; L34-F37 VanDerWaalsContact CD1-CE1 3.44Å; L34-F37 HydrophobicContact CD1-CZ 4.39Å; L34-A46 HydrophobicContact CD2-CB 4.01Å; L34-A65 HydrophobicContact CD1-CB 4.16Å; L34-I66 PolarHBondContact N-O 3.02Å; L34-A67 HydrophobicContact CB-CB 4.28Å; L34-A67 HydrophobicContact CD1-CB 4.39Å; L34-P68 WeakPolarHBondContact O-CD 3.3Å; L34-F76 HydrophobicContact CD1-CE1 4.11Å; L34-F76 HydrophobicContact CD1-CE2 4.22Å; L34-F76 HydrophobicContact CD1-CZ 3.79Å; L34-F76 HydrophobicContact CD2-CE2 3.88Å; L34-F76 HydrophobicContact CD2-CZ 3.84Å; L34-F76 HydrophobicContact CG-CZ 4.48Å; L34-Y95 WeakPolarHBondContact O-CE1 3.28Å; L34-Y95 PolarHBondContact O-OH 2.83Å
35R94.5Very high93.7Very high7 Ų722.4 Ų22.43%0.02612%0.116CC..SBendtrans-71.9-42.9168148.1175.4-155.5-40.811.2112P68 D134 P135 Q137R35-P68 WeakPolarHBondContact O-CD 3.42Å; R35-P68 WeakPolarHBondContact O-CG 3.06Å; R35-D134 PolarHBondContact NH1-O 3.32Å; R35-P135 PolarHBondContact NH2-O 3.24Å; R35-Q137 WeakPolarHBondContact CD-O 3.47Å; R35-Q137 WeakPolarHBondContact CG-O 3.25Å; R35-Q137 PolarHBondContact NE-O 3.38Å
36R94Very high93.6Very high18 Ų1819.5 Ų19.57%0.06810%0.095CC..  trans-172.8152.8170.365-168.6179.987.33.9108.9G38 C39 N130 Y131 R132 D134R36-G38 VanDerWaalsContact C-N 3.29Å; R36-G38 PolarHBondContact O-N 2.84Å; R36-C39 HydrophobicContact CG-CB 3.79Å; R36-C39 PolarHBondContact O-N 2.69Å; R36-N130 VanDerWaalsContact CZ-O 3.31Å; R36-N130 PolarHBondContact NH1-O 2.85Å; R36-N130 PolarHBondContact NH2-O 3.39Å; R36-Y131 VanDerWaalsContact NH1-C 3.26Å; R36-R132 WeakPolarHBondContact CD-O 3.2Å; R36-R132 PolarHBondContact NH1-O 3.18Å; R36-D134 WeakPolarHBondContact CD-O 3.4Å
37F94.6Very high93.5Very high1 Ų111.2 Ų11.20%0.0046%0.057CC..THydrogen-bonded Turntrans-64.7-32-179.3-66.9-61.1000113.8V12 L34 C39 R43 A67 E69 G72 W73 F76 I86V12-F37 HydrophobicContact CG2-CE2 4.13Å; V12-F37 HydrophobicContact CG2-CZ 4.11Å; L34-F37 HydrophobicContact CD1-CD1 3.71Å; L34-F37 HydrophobicContact CD1-CE1 3.44Å; L34-F37 VanDerWaalsContact CD1-CE1 3.44Å; L34-F37 HydrophobicContact CD1-CZ 4.39Å; F37-C39 PolarHBondContact O-N 3.19Å; F37-R43 PolarHBondContact O-NE 3.46Å; F37-A67 HydrophobicContact CD1-CB 4.33Å; F37-A67 HydrophobicContact CD2-CB 3.83Å; F37-A67 HydrophobicContact CE1-CB 3.84Å; F37-A67 HydrophobicContact CE2-CB 3.28Å; F37-A67 HydrophobicContact CG-CB 4.33Å; F37-A67 HydrophobicContact CZ-CB 3.28Å; F37-E69 VanDerWaalsContact CE2-O 3.24Å; F37-E69 WeakPolarHBondContact CE2-O 3.46Å; F37-G72 VanDerWaalsContact CB-C 3.47Å; F37-G72 VanDerWaalsContact CB-O 3.26Å; F37-G72 WeakPolarHBondContact CB-O 3.5Å; F37-W73 HydrophobicContact CD1-CB 4.41Å; F37-W73 HydrophobicContact CD2-CB 3.6Å; F37-W73 HydrophobicContact CE1-CB 4.41Å; F37-W73 HydrophobicContact CE2-CB 3.59Å; F37-W73 HydrophobicContact CG-CB 4.02Å; F37-W73 HydrophobicContact CZ-CB 4.02Å; F37-F76 HydrophobicContact CB-CB 3.88Å; F37-F76 HydrophobicContact CB-CD2 4.43Å; F37-F76 HydrophobicContact CB-CG 4.3Å; F37-F76 HydrophobicContact CD1-CB 3.79Å; F37-F76 AromaticContact CD1-CD1 3.67Å; F37-F76 HydrophobicContact CD1-CD1 3.67Å; F37-F76 AromaticContact CD1-CD2 3.95Å; F37-F76 HydrophobicContact CD1-CD2 3.95Å; F37-F76 HydrophobicContact CD1-CE1 4.18Å; F37-F76 HydrophobicContact CD1-CE2 4.45Å; F37-F76 AromaticContact CD1-CG 3.54Å; F37-F76 HydrophobicContact CD1-CG 3.54Å; F37-F76 AromaticContact CE1-CD1 3.99Å; F37-F76 HydrophobicContact CE1-CD1 3.99Å; F37-F76 HydrophobicContact CE1-CE1 4.27Å; F37-F76 HydrophobicContact CE1-CG 4.33Å; F37-F76 HydrophobicContact CG-CB 4.19Å; F37-F76 HydrophobicContact CG-CG 4.36Å; F37-I86 HydrophobicContact CE1-CG2 3.55Å; F37-I86 HydrophobicContact CZ-CG2 3.55Å
38G89.5Confident93.2Very high0 Ų011.2 Ų11.20%05%0.052CC..THydrogen-bonded Turntrans-73.4-18-177.500000116R36 R40 G129 N130R36-G38 VanDerWaalsContact C-N 3.29Å; R36-G38 PolarHBondContact O-N 2.84Å; G38-R40 PolarHBondContact O-N 2.85Å; G38-G129 CarbonylContact O-C 3.55Å; G38-G129 VanDerWaalsContact O-CA 3.24Å; G38-G129 WeakPolarHBondContact O-CA 3.23Å; G38-N130 CarbonylContact C-O 3.47Å; G38-N130 WeakPolarHBondContact CA-OD1 3.46Å; G38-N130 PolarHBondContact O-N 2.89Å
39C88.7Confident93.1Very high12 Ų129.3 Ų9.38%0.0814%0.04CC..  trans-76.7122-170.3179.30000111.9R36 F37 V41 C42 R43R36-C39 HydrophobicContact CG-CB 3.79Å; R36-C39 PolarHBondContact O-N 2.69Å; F37-C39 PolarHBondContact O-N 3.19Å; C39-V41 PolarHBondContact O-N 2.76Å; C39-C42 HydrophobicContact CB-CB 3.74Å; C39-C42 WeakPolarHBondContact CB-SG 3.47Å; C39-C42 PolarHBondContact O-N 3.12Å; C39-C42 VanDerWaalsContact O-N 3.09Å; C39-C42 PolarHBondContact SG-SG 2.99Å; C39-R43 WeakPolarHBondContact O-CG 3.44Å; C39-R43 PolarHBondContact O-N 3.01Å
40R87.3Confident92.9Very high80 Ų809.6 Ų9.630%0.3024%0.041SC..Hα-helixtrans-51.7-50.2177.2171.4171.3176.7179.7-0.4113.2G38 C42 R43 W44 I121 S124 V127G38-R40 PolarHBondContact O-N 2.85Å; R40-C42 VanDerWaalsContact C-N 3.31Å; R40-C42 PolarHBondContact O-N 2.8Å; R40-R43 WeakPolarHBondContact O-CB 3.42Å; R40-R43 PolarHBondContact O-N 3.47Å; R40-W44 PolarHBondContact O-N 2.83Å; R40-W44 VanDerWaalsContact O-N 3.1Å; R40-I121 PolarHBondContact NH2-O 2.74Å; R40-S124 PolarHBondContact NE-O 2.94Å; R40-S124 PolarHBondContact NE-OG 3.43Å; R40-S124 VanDerWaalsContact NE-OG 3.08Å; R40-S124 PolarHBondContact NH2-O 2.81Å; R40-V127 WeakPolarHBondContact CD-O 3.41Å; R40-V127 HydrophobicContact CG-CB 4.28Å; R40-V127 HydrophobicContact CG-CG1 4.3Å; R40-V127 VanDerWaalsContact CG-O 3.25Å; R40-V127 WeakPolarHBondContact CG-O 3.38Å; R40-V127 PolarHBondContact NE-O 2.54Å
41V85Confident92.7Very high8 Ų812.1 Ų12.15%0.0485%0.052CC..Hα-helixtrans-66.1-37.31801790000110.8C39 W44 H45 A120 I121 F159C39-V41 PolarHBondContact O-N 2.76Å; V41-W44 WeakPolarHBondContact O-CB 3.47Å; V41-W44 PolarHBondContact O-N 2.93Å; V41-H45 PolarHBondContact O-N 2.87Å; V41-A120 HydrophobicContact CG1-CB 3.97Å; V41-A120 HydrophobicContact CG2-CB 4.25Å; V41-I121 HydrophobicContact CG2-CG1 4.37Å; V41-F159 WeakPolarHBondContact CG1-O 3.47Å
42C88.8Confident92.5Very high1 Ų112.1 Ų12.11%0.0075%0.052CC..Hα-helixtrans-69.1-36.1177.3-57.40000112.7C39 R40 W44 H45 A46C39-C42 HydrophobicContact CB-CB 3.74Å; C39-C42 WeakPolarHBondContact CB-SG 3.47Å; C39-C42 PolarHBondContact O-N 3.12Å; C39-C42 VanDerWaalsContact O-N 3.09Å; C39-C42 PolarHBondContact SG-SG 2.99Å; R40-C42 VanDerWaalsContact C-N 3.31Å; R40-C42 PolarHBondContact O-N 2.8Å; C42-W44 VanDerWaalsContact C-N 3.33Å; C42-H45 PolarHBondContact O-N 2.84Å; C42-A46 VanDerWaalsContact O-CB 3.29Å; C42-A46 WeakPolarHBondContact O-CB 3.47Å; C42-A46 PolarHBondContact O-N 2.81Å
43R92.6Very high92.4Very high3 Ų313 Ų131%0.0116%0.057CC..Hα-helixtrans-59.9-45.3171.7-73.6168.8176.8-158.6-4.7111F37 C39 R40 A46 S47 E75 F76 Y81 V127 C128F37-R43 PolarHBondContact O-NE 3.46Å; C39-R43 WeakPolarHBondContact O-CG 3.44Å; C39-R43 PolarHBondContact O-N 3.01Å; R40-R43 WeakPolarHBondContact O-CB 3.42Å; R40-R43 PolarHBondContact O-N 3.47Å; R43-A46 PolarHBondContact O-N 2.84Å; R43-S47 PolarHBondContact O-N 3.01Å; R43-S47 PolarHBondContact O-OG 3.07Å; R43-E75 VanDerWaalsContact NH2-CB 3.32Å; R43-F76 HydrophobicContact CG-CD2 3.84Å; R43-F76 HydrophobicContact CG-CE2 4.21Å; R43-Y81 HydrophobicContact CB-CD1 3.8Å; R43-Y81 HydrophobicContact CB-CD2 3.87Å; R43-Y81 HydrophobicContact CB-CE1 3.93Å; R43-Y81 HydrophobicContact CB-CE2 3.98Å; R43-Y81 HydrophobicContact CB-CG 3.78Å; R43-Y81 HydrophobicContact CG-CD1 4.4Å; R43-Y81 HydrophobicContact CG-CD2 3.54Å; R43-Y81 HydrophobicContact CG-CE1 4.46Å; R43-Y81 HydrophobicContact CG-CE2 3.6Å; R43-Y81 HydrophobicContact CG-CG 3.97Å; R43-V127 HydrophobicContact CB-CG1 3.55Å; R43-C128 WeakPolarHBondContact CD-O 3.46Å; R43-C128 PolarHBondContact NH1-O 2.83Å
44W89Confident92.3Very high29 Ų2916.8 Ų16.811%0.118%0.082CC..Hα-helixtrans-62-46.4175.4178.568.8000112.8R40 V41 C42 A46 S47 M48 A120 K123 V127 A182R40-W44 PolarHBondContact O-N 2.83Å; R40-W44 VanDerWaalsContact O-N 3.1Å; V41-W44 WeakPolarHBondContact O-CB 3.47Å; V41-W44 PolarHBondContact O-N 2.93Å; C42-W44 VanDerWaalsContact C-N 3.33Å; W44-A46 PolarHBondContact O-N 3.01Å; W44-S47 PolarHBondContact O-N 3.43Å; W44-M48 HydrophobicContact CD2-CE 4.17Å; W44-M48 HydrophobicContact CE3-CE 4.02Å; W44-M48 HydrophobicContact CH2-CE 3.61Å; W44-M48 HydrophobicContact CH2-SD 3.93Å; W44-M48 HydrophobicContact CZ2-CE 3.83Å; W44-M48 HydrophobicContact CZ2-SD 3.64Å; W44-M48 HydrophobicContact CZ3-CE 3.74Å; W44-M48 PolarHBondContact O-N 2.78Å; W44-A120 HydrophobicContact CZ3-CB 4.48Å; W44-K123 HydrophobicContact CD2-CB 4.48Å; W44-K123 HydrophobicContact CH2-CB 3.97Å; W44-K123 HydrophobicContact CH2-CD 3.66Å; W44-K123 HydrophobicContact CH2-CG 4.47Å; W44-K123 HydrophobicContact CZ2-CB 3.6Å; W44-K123 HydrophobicContact CZ2-CD 3.83Å; W44-K123 HydrophobicContact CZ2-CG 4.28Å; W44-K123 HydrophobicContact CZ3-CB 4.48Å; W44-K123 PolarHBondContact NE1-O 2.81Å; W44-V127 HydrophobicContact CB-CG2 4.34Å; W44-A182 HydrophobicContact CG-CB 4.37Å
45H90.6Very high92.2Very high1 Ų117.8 Ų17.81%0.0059%0.091CC..Hα-helixtrans-60.9-43.4174.2-68.4173000112.2Y32 V41 C42 S47 M48 V49 T160 E161Y32-H45 WeakPolarHBondContact OH-CB 3.29Å; V41-H45 PolarHBondContact O-N 2.87Å; C42-H45 PolarHBondContact O-N 2.84Å; H45-S47 VanDerWaalsContact C-N 3.32Å; H45-S47 PolarHBondContact O-N 3.16Å; H45-M48 HydrophobicContact CB-CE 4.45Å; H45-M48 VanDerWaalsContact CD2-CE 3.47Å; H45-M48 WeakPolarHBondContact CD2-CE 3.4Å; H45-M48 PolarHBondContact O-N 3.47Å; H45-M48 VanDerWaalsContact O-N 3.14Å; H45-V49 PolarHBondContact O-N 3.08Å; H45-V49 VanDerWaalsContact O-N 3.15Å; H45-T160 PolarHBondContact CE1-O 3Å; H45-E161 VanDerWaalsContact CE1-C 3.45Å; H45-E161 PolarHBondContact CE1-O 2.91Å; H45-E161 PolarHBondContact ND1-O 3.3Å
46A94.3Very high92.3Very high0 Ų017.5 Ų17.50%09%0.09CC..Hα-helixtrans-58.5-45.1176.600000111Y32 L34 C42 R43 W44 M48 V49 N50 F76 Y81Y32-A46 HydrophobicContact CE1-CB 3.89Å; L34-A46 HydrophobicContact CD2-CB 4.01Å; C42-A46 VanDerWaalsContact O-CB 3.29Å; C42-A46 WeakPolarHBondContact O-CB 3.47Å; C42-A46 PolarHBondContact O-N 2.81Å; R43-A46 PolarHBondContact O-N 2.84Å; W44-A46 PolarHBondContact O-N 3.01Å; A46-M48 VanDerWaalsContact C-N 3.28Å; A46-M48 PolarHBondContact O-N 2.8Å; A46-V49 PolarHBondContact O-N 3.32Å; A46-V49 VanDerWaalsContact O-N 3.15Å; A46-N50 VanDerWaalsContact O-CB 3.24Å; A46-N50 WeakPolarHBondContact O-CB 3.28Å; A46-N50 PolarHBondContact O-N 3.25Å; A46-F76 HydrophobicContact CB-CE2 3.89Å; A46-F76 HydrophobicContact CB-CZ 3.71Å; A46-Y81 CarbonylContact C-O 3.53Å; A46-Y81 WeakPolarHBondContact CB-O 3.2Å
47S92.2Very high92.4Very high4 Ų419.8 Ų19.83%0.02811%0.112CC..Hα-helixtrans-60.5-33176.1-69.20000114R43 W44 H45 N50 Y81R43-S47 PolarHBondContact O-N 3.01Å; R43-S47 PolarHBondContact O-OG 3.07Å; W44-S47 PolarHBondContact O-N 3.43Å; H45-S47 VanDerWaalsContact C-N 3.32Å; H45-S47 PolarHBondContact O-N 3.16Å; S47-N50 WeakPolarHBondContact O-CB 3.38Å; S47-Y81 PolarHBondContact N-O 3.26Å; S47-Y81 WeakPolarHBondContact OG-CD1 3.19Å
48M90.6Very high92.5Very high22 Ų2227.3 Ų27.311%0.10815%0.147CC..Hα-helixtrans-68.4-44.7174.7-69.4-170.2-67.400111.5W44 H45 A46 N50 K51 A162 A182W44-M48 HydrophobicContact CD2-CE 4.17Å; W44-M48 HydrophobicContact CE3-CE 4.02Å; W44-M48 HydrophobicContact CH2-CE 3.61Å; W44-M48 HydrophobicContact CH2-SD 3.93Å; W44-M48 HydrophobicContact CZ2-CE 3.83Å; W44-M48 HydrophobicContact CZ2-SD 3.64Å; W44-M48 HydrophobicContact CZ3-CE 3.74Å; W44-M48 PolarHBondContact O-N 2.78Å; H45-M48 HydrophobicContact CB-CE 4.45Å; H45-M48 VanDerWaalsContact CD2-CE 3.47Å; H45-M48 WeakPolarHBondContact CD2-CE 3.4Å; H45-M48 PolarHBondContact O-N 3.47Å; H45-M48 VanDerWaalsContact O-N 3.14Å; A46-M48 VanDerWaalsContact C-N 3.28Å; A46-M48 PolarHBondContact O-N 2.8Å; M48-N50 VanDerWaalsContact C-N 3.33Å; M48-K51 WeakPolarHBondContact O-CB 3.5Å; M48-K51 PolarHBondContact O-N 3.13Å; M48-A162 HydrophobicContact CE-CB 4.11Å; M48-A182 HydrophobicContact CG-CB 3.9Å
49V94.8Very high92.7Very high0 Ų033.2 Ų33.20%017%0.173CC..Hα-helixtrans-69.1-34.2176.8-173.30000111.1L30 Y32 H45 A46 K51 L52 W82 P163 I165L30-V49 HydrophobicContact CD2-CG1 3.8Å; Y32-V49 HydrophobicContact CD2-CG2 4.32Å; Y32-V49 HydrophobicContact CE2-CG2 4.06Å; H45-V49 PolarHBondContact O-N 3.08Å; H45-V49 VanDerWaalsContact O-N 3.15Å; A46-V49 PolarHBondContact O-N 3.32Å; A46-V49 VanDerWaalsContact O-N 3.15Å; V49-K51 PolarHBondContact O-N 3.29Å; V49-K51 VanDerWaalsContact O-N 3.14Å; V49-L52 HydrophobicContact CG1-CD1 4.41Å; V49-L52 VanDerWaalsContact O-CB 3.26Å; V49-L52 WeakPolarHBondContact O-CB 3.31Å; V49-L52 WeakPolarHBondContact O-CG 3.44Å; V49-L52 PolarHBondContact O-N 3.47Å; V49-W82 HydrophobicContact CB-CZ3 3.99Å; V49-W82 HydrophobicContact CG1-CH2 4.14Å; V49-W82 HydrophobicContact CG1-CZ3 3.66Å; V49-P163 HydrophobicContact CG2-CG 4.29Å; V49-I165 HydrophobicContact CG2-CD1 3.94Å
50N95.3Very high93.1Very high5 Ų539.5 Ų39.53%0.02721%0.206CC..Hα-helixtrans-56-29.9177.1-175.152.9000112.9A46 S47 M48 L52 L53 Y81 W82 N83A46-N50 VanDerWaalsContact O-CB 3.24Å; A46-N50 WeakPolarHBondContact O-CB 3.28Å; A46-N50 PolarHBondContact O-N 3.25Å; S47-N50 WeakPolarHBondContact O-CB 3.38Å; M48-N50 VanDerWaalsContact C-N 3.33Å; N50-L52 PolarHBondContact O-N 3.45Å; N50-L53 WeakPolarHBondContact O-CB 3.32Å; N50-L53 VanDerWaalsContact O-CG 3.3Å; N50-L53 WeakPolarHBondContact O-CG 3.24Å; N50-L53 PolarHBondContact O-N 3.05Å; N50-L53 VanDerWaalsContact O-N 3.15Å; N50-L53 WeakPolarHBondContact OD1-CD1 3.48Å; N50-Y81 WeakPolarHBondContact CB-O 3.47Å; N50-W82 HydrophobicContact CB-CE3 4.45Å; N50-W82 WeakPolarHBondContact OD1-CA 3.43Å; N50-N83 PolarHBondContact ND2-ND2 3.21Å; N50-N83 PolarHBondContact OD1-N 2.81Å
51K93Very high93.6Very high54 Ų5436.3 Ų36.324%0.23520%0.195CC..THydrogen-bonded Turntrans-64.4-19.5175.5-69.7-173.2169.6-1480113.9M48 V49 L53 P54 G179 E181M48-K51 WeakPolarHBondContact O-CB 3.5Å; M48-K51 PolarHBondContact O-N 3.13Å; V49-K51 PolarHBondContact O-N 3.29Å; V49-K51 VanDerWaalsContact O-N 3.14Å; K51-L53 VanDerWaalsContact C-N 3.34Å; K51-P54 WeakPolarHBondContact O-CD 3.19Å; K51-G179 PolarHBondContact NZ-O 3.45Å; K51-E181 WeakPolarHBondContact CE-O 3.23Å; K51-E181 PolarHBondContact NZ-O 3.08Å
52L95.4Very high94.2Very high0 Ų039.9 Ų39.90%021%0.208CC..THydrogen-bonded Turntrans-78-22.2177.7-54.8-175.9000112.1V49 N50 P54 A55 L56 I165 I168 I174 P177V49-L52 HydrophobicContact CG1-CD1 4.41Å; V49-L52 VanDerWaalsContact O-CB 3.26Å; V49-L52 WeakPolarHBondContact O-CB 3.31Å; V49-L52 WeakPolarHBondContact O-CG 3.44Å; V49-L52 PolarHBondContact O-N 3.47Å; N50-L52 PolarHBondContact O-N 3.45Å; L52-P54 VanDerWaalsContact C-CD 3.5Å; L52-A55 PolarHBondContact O-N 3.27Å; L52-A55 VanDerWaalsContact O-N 3.11Å; L52-L56 HydrophobicContact CB-CD1 3.75Å; L52-L56 HydrophobicContact CB-CG 4.09Å; L52-L56 VanDerWaalsContact O-CG 3.28Å; L52-L56 WeakPolarHBondContact O-CG 3.36Å; L52-L56 PolarHBondContact O-N 2.93Å; L52-I165 HydrophobicContact CD1-CD1 4.25Å; L52-I165 HydrophobicContact CD1-CG2 4.25Å; L52-I165 HydrophobicContact CD2-CG2 3.87Å; L52-I165 HydrophobicContact CG-CG2 4.48Å; L52-I168 HydrophobicContact CD1-CB 4.34Å; L52-I168 HydrophobicContact CD1-CG2 3.69Å; L52-I174 HydrophobicContact CB-CD1 4.39Å; L52-I174 HydrophobicContact CD2-CD1 4.37Å; L52-P177 HydrophobicContact CD2-CG 3.72Å
53L96.1Very high94.6Very high26 Ų2640.5 Ų40.514%0.13621%0.213CC..Hα-helixtrans-53.2-43.3-170.7-63.2-175000114.2N50 K51 L56 A57 A63 W82 N83 G84N50-L53 WeakPolarHBondContact O-CB 3.32Å; N50-L53 VanDerWaalsContact O-CG 3.3Å; N50-L53 WeakPolarHBondContact O-CG 3.24Å; N50-L53 PolarHBondContact O-N 3.05Å; N50-L53 VanDerWaalsContact O-N 3.15Å; N50-L53 WeakPolarHBondContact OD1-CD1 3.48Å; K51-L53 VanDerWaalsContact C-N 3.34Å; L53-L56 HydrophobicContact CD2-CD1 4.45Å; L53-L56 PolarHBondContact O-N 3.48Å; L53-A57 WeakPolarHBondContact O-CB 3.36Å; L53-A57 PolarHBondContact O-N 3.08Å; L53-A63 HydrophobicContact CD2-CB 3.37Å; L53-W82 HydrophobicContact CD2-CH2 4Å; L53-W82 HydrophobicContact CD2-CZ2 3.86Å; L53-N83 HydrophobicContact CD1-CB 4.11Å; L53-G84 VanDerWaalsContact CD1-N 3.29Å
54P95Very high94.9Very high80 Ų8040.3 Ų40.352%0.51921%0.212SC..Hα-helixtrans-61.1-48.3177.6-23.935.9000112.8K51 L52 L56 A57 E58K51-P54 WeakPolarHBondContact O-CD 3.19Å; L52-P54 VanDerWaalsContact C-CD 3.5Å; P54-L56 VanDerWaalsContact C-N 3.34Å; P54-L56 PolarHBondContact O-N 2.94Å; P54-A57 PolarHBondContact O-N 3.41Å; P54-E58 WeakPolarHBondContact O-CG 3.42Å; P54-E58 PolarHBondContact O-N 2.91Å
55A95.1Very high95.3Very high23 Ų2339 Ų3919%0.1921%0.207CC..Hα-helixtrans-66.8-35.7179.800000112.4L52 E58 K59 I174L52-A55 PolarHBondContact O-N 3.27Å; L52-A55 VanDerWaalsContact O-N 3.11Å; A55-E58 PolarHBondContact O-N 2.87Å; A55-K59 PolarHBondContact O-N 2.79Å; A55-I174 HydrophobicContact CB-CB 4.3Å; A55-I174 HydrophobicContact CB-CD1 4.01Å; A55-I174 HydrophobicContact CB-CG2 4.31Å; A55-I174 WeakPolarHBondContact O-CG2 3.29Å
56L97Very high95.7Very high1 Ų138.9 Ų38.91%0.00521%0.207CC..Hα-helixtrans-63.6-44.8173.9-67.1172.1000110.9L30 L52 L53 P54 E58 K59 N60 V61 A63 C172 I174L30-L56 HydrophobicContact CB-CD1 4.42Å; L30-L56 HydrophobicContact CD2-CD1 3.64Å; L52-L56 HydrophobicContact CB-CD1 3.75Å; L52-L56 HydrophobicContact CB-CG 4.09Å; L52-L56 VanDerWaalsContact O-CG 3.28Å; L52-L56 WeakPolarHBondContact O-CG 3.36Å; L52-L56 PolarHBondContact O-N 2.93Å; L53-L56 HydrophobicContact CD2-CD1 4.45Å; L53-L56 PolarHBondContact O-N 3.48Å; P54-L56 VanDerWaalsContact C-N 3.34Å; P54-L56 PolarHBondContact O-N 2.94Å; L56-E58 PolarHBondContact O-N 2.92Å; L56-K59 CarbonylContact O-C 3.53Å; L56-K59 PolarHBondContact O-N 3.36Å; L56-K59 VanDerWaalsContact O-N 3.13Å; L56-N60 PolarHBondContact O-N 3.2Å; L56-V61 CarbonylContact C-O 3.5Å; L56-V61 HydrophobicContact CB-CB 4.12Å; L56-V61 HydrophobicContact CD2-CB 3.9Å; L56-V61 HydrophobicContact CD2-CG1 3.76Å; L56-V61 HydrophobicContact CD2-CG2 4.49Å; L56-V61 PolarHBondContact O-N 3.26Å; L56-A63 HydrophobicContact CD1-CB 3.95Å; L56-C172 HydrophobicContact CD2-CB 3.54Å; L56-I174 HydrophobicContact CD2-CD1 3.69Å; L56-I174 HydrophobicContact CD2-CG1 4.37Å; L56-I174 HydrophobicContact CD2-CG2 4.39Å; L56-I174 HydrophobicContact CG-CD1 4.02Å
57A95.7Very high95.9Very high65 Ų6538.9 Ų38.954%0.53721%0.207SC..Hα-helixtrans-61.3-42.5177.300000112.1L53 P54 K59 N60L53-A57 WeakPolarHBondContact O-CB 3.36Å; L53-A57 PolarHBondContact O-N 3.08Å; P54-A57 PolarHBondContact O-N 3.41Å; A57-K59 PolarHBondContact O-N 3.02Å; A57-N60 PolarHBondContact O-N 3.18Å
58E95.5Very high96.1Very high159 Ų15938.8 Ų38.874%0.74321%0.206SC*.Hα-helixtrans-59.9-28.6175.4-72.7174.3-170.700113.3P54 A55 L56P54-E58 WeakPolarHBondContact O-CG 3.42Å; P54-E58 PolarHBondContact O-N 2.91Å; A55-E58 PolarHBondContact O-N 2.87Å; L56-E58 PolarHBondContact O-N 2.92Å
59K95.4Very high96.3Very high124 Ų12439.1 Ų39.154%0.53921%0.207SC..THydrogen-bonded Turntrans-95.49.4175.4-67.4-59.1-172.2177.70114.1A55 L56 A57 V61 I174A55-K59 PolarHBondContact O-N 2.79Å; L56-K59 CarbonylContact O-C 3.53Å; L56-K59 PolarHBondContact O-N 3.36Å; L56-K59 VanDerWaalsContact O-N 3.13Å; A57-K59 PolarHBondContact O-N 3.02Å; K59-V61 HydrophobicContact CB-CG2 4.05Å; K59-V61 PolarHBondContact O-N 2.95Å; K59-I174 HydrophobicContact CB-CG2 3.97Å; K59-I174 HydrophobicContact CG-CG2 3.45Å; K59-I174 VanDerWaalsContact CG-CG2 3.45Å
60N95.8Very high96.3Very high145 Ų14543.1 Ų43.178%0.77522%0.222SC*.THydrogen-bonded Turntrans5531-174.3-56.3-70.1000113.3L56 A57L56-N60 PolarHBondContact O-N 3.2Å; A57-N60 PolarHBondContact O-N 3.18Å
61V97.6Very high96.3Very high12 Ų1246.9 Ų46.97%0.07324%0.24CC..  trans-90115.2172-179.20000107.9T28 L56 K59 C172T28-V61 HydrophobicContact CG2-CG1 4.1Å; T28-V61 WeakPolarHBondContact O-CA 3.41Å; L56-V61 CarbonylContact C-O 3.5Å; L56-V61 HydrophobicContact CB-CB 4.12Å; L56-V61 HydrophobicContact CD2-CB 3.9Å; L56-V61 HydrophobicContact CD2-CG1 3.76Å; L56-V61 HydrophobicContact CD2-CG2 4.49Å; L56-V61 PolarHBondContact O-N 3.26Å; K59-V61 HydrophobicContact CB-CG2 4.05Å; K59-V61 PolarHBondContact O-N 2.95Å; V61-C172 HydrophobicContact CG1-CB 4.41Å; V61-C172 HydrophobicContact CG2-CB 4.38Å
62R97.6Very high96.2Very high84 Ų8444.3 Ų44.332%0.31723%0.229SC..EExtended strand (participates in β ladder)trans-69.9143.6177.2-170177-175.1-177.6-1.5109.6S22 F23 T28 C29 L30 V64 E85S22-R62 PolarHBondContact O-NH1 2.91Å; F23-R62 WeakPolarHBondContact O-CD 3.49Å; T28-R62 PolarHBondContact O-N 3.39Å; T28-R62 VanDerWaalsContact O-N 3.12Å; C29-R62 CarbonylContact C-O 3.57Å; C29-R62 WeakPolarHBondContact CA-O 3.4Å; C29-R62 HydrophobicContact CB-CB 4.31Å; C29-R62 PolarHBondContact SG-O 3.18Å; C29-R62 VanDerWaalsContact SG-O 3.36Å; L30-R62 PolarHBondContact N-O 2.92Å; R62-V64 HydrophobicContact CG-CG1 4.31Å; R62-E85 IonicContact CZ-OE1 3.68Å; R62-E85 IonicContact CZ-OE2 3.38Å; R62-E85 IonicContact NE-OE1 3.97Å; R62-E85 IonicContact NE-OE2 3.66Å; R62-E85 PolarHBondContact NE-OE2 3.49Å; R62-E85 VanDerWaalsContact NH2-CD 3.34Å; R62-E85 IonicContact NH2-OE1 2.71Å; R62-E85 PolarHBondContact NH2-OE1 2.8Å; R62-E85 IonicContact NH2-OE2 3.18Å; R62-E85 PolarHBondContact NH2-OE2 2.8Å
63A98Very high96.2Very high13 Ų1345.4 Ų45.411%0.10723%0.233CC..EExtended strand (participates in β ladder)trans-134.7126.1176.800000111.1L30 L53 L56 W82L30-A63 HydrophobicContact CB-CB 4.16Å; L30-A63 HydrophobicContact CD2-CB 4.41Å; L30-A63 CarbonylContact O-C 3.51Å; L30-A63 VanDerWaalsContact O-CA 3.31Å; L30-A63 WeakPolarHBondContact O-CA 3.38Å; L53-A63 HydrophobicContact CD2-CB 3.37Å; L56-A63 HydrophobicContact CD1-CB 3.95Å; A63-W82 HydrophobicContact CB-CH2 4.39Å; A63-W82 HydrophobicContact CB-CZ2 4.1Å
64V98.3Very high96.1Very high0 Ų047.8 Ų47.80%024%0.243CC..EExtended strand (participates in β ladder)trans-130.5147.2-178.6-52.90000110.8F23 L30 V31 Y32 R62 I66 E85 Y87F23-V64 HydrophobicContact CD1-CG1 4.08Å; F23-V64 HydrophobicContact CD2-CG2 4.12Å; F23-V64 HydrophobicContact CE1-CG1 4.31Å; F23-V64 HydrophobicContact CE2-CG2 4.29Å; F23-V64 HydrophobicContact CG-CG1 4.47Å; F23-V64 HydrophobicContact CG-CG2 4.25Å; L30-V64 PolarHBondContact O-N 2.84Å; V31-V64 HydrophobicContact CB-CG2 4.29Å; V31-V64 HydrophobicContact CG1-CG2 3.9Å; V31-V64 HydrophobicContact CG2-CG2 4.19Å; Y32-V64 PolarHBondContact N-O 2.81Å; R62-V64 HydrophobicContact CG-CG1 4.31Å; V64-I66 HydrophobicContact CG2-CG1 4.43Å; V64-E85 WeakPolarHBondContact CA-O 3.4Å; V64-E85 HydrophobicContact CG1-CB 4.12Å; V64-Y87 HydrophobicContact CB-CD2 4.25Å; V64-Y87 HydrophobicContact CB-CE2 4.18Å; V64-Y87 HydrophobicContact CG1-CE2 4.11Å
65A98.4Very high96Very high0 Ų046.4 Ų46.40%023%0.23CC..EExtended strand (participates in β ladder)trans-108.6138170.100000110.5Y32 L34 W82 E85 I86 Y87Y32-A65 CarbonylContact O-C 3.54Å; Y32-A65 VanDerWaalsContact O-CA 3.24Å; Y32-A65 WeakPolarHBondContact O-CA 3.44Å; L34-A65 HydrophobicContact CD1-CB 4.16Å; A65-W82 HydrophobicContact CB-CD2 3.79Å; A65-W82 HydrophobicContact CB-CE3 4.42Å; A65-W82 HydrophobicContact CB-CG 3.91Å; A65-W82 HydrophobicContact CB-CZ2 4.17Å; A65-E85 PolarHBondContact N-O 3.15Å; A65-I86 CarbonylContact O-C 3.57Å; A65-I86 WeakPolarHBondContact O-CA 3.31Å; A65-Y87 PolarHBondContact O-N 2.84Å
66I98.5Very high95.9Very high0 Ų045.3 Ų45.30%022%0.221CC..EExtended strand (participates in β ladder)trans-127.8130.3-179.9-50.8-177.2000108.6V9 M20 F23 V31 Y32 F33 L34 V64 Y87 L94 Y95V9-I66 HydrophobicContact CG1-CD1 4.34Å; V9-I66 HydrophobicContact CG1-CG2 4.18Å; M20-I66 HydrophobicContact CE-CD1 3.98Å; M20-I66 HydrophobicContact SD-CD1 3.64Å; F23-I66 HydrophobicContact CE2-CD1 3.95Å; V31-I66 HydrophobicContact CG1-CD1 3.54Å; V31-I66 HydrophobicContact CG1-CG1 4.15Å; Y32-I66 PolarHBondContact O-N 2.96Å; F33-I66 CarbonylContact C-O 3.6Å; F33-I66 WeakPolarHBondContact CA-O 3.5Å; F33-I66 HydrophobicContact CD1-CB 3.94Å; F33-I66 HydrophobicContact CD1-CG2 4.17Å; F33-I66 HydrophobicContact CE1-CB 3.99Å; F33-I66 HydrophobicContact CE1-CD1 3.94Å; F33-I66 HydrophobicContact CE1-CG1 4.48Å; F33-I66 HydrophobicContact CE1-CG2 4.01Å; F33-I66 HydrophobicContact CZ-CD1 3.88Å; L34-I66 PolarHBondContact N-O 3.02Å; V64-I66 HydrophobicContact CG2-CG1 4.43Å; I66-Y87 CarbonylContact C-O 3.58Å; I66-Y87 WeakPolarHBondContact CA-O 3.29Å; I66-L94 HydrophobicContact CG2-CD2 4.49Å; I66-Y95 PolarHBondContact O-OH 2.89Å
67A97.9Very high95.8Very high0 Ų050.9 Ų50.90%024%0.242CC..EExtended strand (participates in β ladder)trans-107.8159.1172.500000111.7L34 F37 E69 Y87 Y88 T89 Y95L34-A67 HydrophobicContact CB-CB 4.28Å; L34-A67 HydrophobicContact CD1-CB 4.39Å; F37-A67 HydrophobicContact CD1-CB 4.33Å; F37-A67 HydrophobicContact CD2-CB 3.83Å; F37-A67 HydrophobicContact CE1-CB 3.84Å; F37-A67 HydrophobicContact CE2-CB 3.28Å; F37-A67 HydrophobicContact CG-CB 4.33Å; F37-A67 HydrophobicContact CZ-CB 3.28Å; A67-E69 WeakPolarHBondContact CB-O 3.46Å; A67-E69 PolarHBondContact O-N 2.97Å; A67-Y87 PolarHBondContact N-O 3.18Å; A67-Y88 CarbonylContact O-C 3.15Å; A67-Y88 WeakPolarHBondContact O-CA 3.37Å; A67-T89 PolarHBondContact O-N 3.4Å; A67-Y95 VanDerWaalsContact CA-OH 3.29Å; A67-Y95 WeakPolarHBondContact CA-OH 3.4Å
68P97.1Very high95.6Very high1 Ų152.5 Ų52.51%0.00624%0.241CC..SBendtrans-75.5-11.1178.532.3-36.2000113.2L34 R35 K92 Y95 Q137L34-P68 WeakPolarHBondContact O-CD 3.3Å; R35-P68 WeakPolarHBondContact O-CD 3.42Å; R35-P68 WeakPolarHBondContact O-CG 3.06Å; P68-K92 HydrophobicContact CB-CG 4.42Å; P68-K92 WeakPolarHBondContact O-CE 3.15Å; P68-Y95 HydrophobicContact CB-CD2 4.24Å; P68-Y95 HydrophobicContact CB-CE1 4.29Å; P68-Y95 HydrophobicContact CB-CE2 3.88Å; P68-Y95 VanDerWaalsContact CD-OH 3.31Å; P68-Y95 WeakPolarHBondContact CD-OH 3.42Å; P68-Q137 HydrophobicContact CB-CG 4.27Å; P68-Q137 HydrophobicContact CG-CG 4.21Å
69E95.4Very high95.5Very high30 Ų3045.3 Ų45.314%0.1421%0.21CC..SBendtrans-164.6171.9-177.866.8-147.9131.400110.2F37 A67 E71 K92 G133 D134F37-E69 VanDerWaalsContact CE2-O 3.24Å; F37-E69 WeakPolarHBondContact CE2-O 3.46Å; A67-E69 WeakPolarHBondContact CB-O 3.46Å; A67-E69 PolarHBondContact O-N 2.97Å; E69-E71 WeakPolarHBondContact CB-OE2 3.26Å; E69-E71 WeakPolarHBondContact CG-OE2 3.36Å; E69-K92 IonicContact OE1-NZ 3.83Å; E69-K92 IonicContact OE2-NZ 3.87Å; E69-K92 PolarHBondContact OE2-NZ 3.29Å; E69-G133 WeakPolarHBondContact OE1-CA 3.39Å; E69-D134 WeakPolarHBondContact OE1-CB 3.39Å; E69-D134 PolarHBondContact OE1-N 3.34Å
70R95Very high95.4Very high83 Ų8345 Ų4531%0.31321%0.21SC..  trans-91.3-17.8-170.3-170.9173.4-176.1-151.21113.1V12 G72 W73 Y88V12-R70 HydrophobicContact CG2-CG 4.03Å; V12-R70 PolarHBondContact O-NE 2.83Å; V12-R70 PolarHBondContact O-NH2 3.1Å; V12-R70 VanDerWaalsContact O-NH2 3.08Å; R70-G72 PolarHBondContact O-N 3.39Å; R70-W73 HydrophobicContact CG-CG 4.34Å; R70-W73 WeakPolarHBondContact O-CB 3.24Å; R70-W73 VanDerWaalsContact O-CD1 3.24Å; R70-W73 PolarHBondContact O-N 2.8Å; R70-Y88 HydrophobicContact CB-CD1 4.24Å; R70-Y88 HydrophobicContact CB-CD2 4.41Å; R70-Y88 HydrophobicContact CB-CE1 4.42Å; R70-Y88 HydrophobicContact CB-CG 4.23Å; R70-Y88 HydrophobicContact CG-CD1 4.39Å; R70-Y88 HydrophobicContact CG-CE1 4.44Å
71E94Very high95.3Very high85 Ų8538.4 Ų38.440%0.39717%0.174SC..THydrogen-bonded Turntrans-61.4125.3-171.5-71.876.9178.800112.4E69 R132E69-E71 WeakPolarHBondContact CB-OE2 3.26Å; E69-E71 WeakPolarHBondContact CG-OE2 3.36Å; E71-R132 HydrophobicContact CB-CB 4.29Å
72G92Very high95.2Very high0 Ų038.1 Ų38.10%017%0.172CC..THydrogen-bonded Turntrans88.19.9177.200000114.7F37 R70 E75 F76F37-G72 VanDerWaalsContact CB-C 3.47Å; F37-G72 VanDerWaalsContact CB-O 3.26Å; F37-G72 WeakPolarHBondContact CB-O 3.5Å; R70-G72 PolarHBondContact O-N 3.39Å; G72-E75 WeakPolarHBondContact CA-OE2 3.49Å; G72-F76 PolarHBondContact O-N 3.48Å
73W94.8Very high95.1Very high23 Ų2338.6 Ų38.69%0.08718%0.181CC..Hα-helixtrans-70.9-32.5-175.584.5-82.4000113.1V12 D13 F37 R70 F76 R77V12-W73 HydrophobicContact CB-CD2 4.43Å; V12-W73 HydrophobicContact CB-CE3 4.36Å; V12-W73 HydrophobicContact CG1-CD2 4.02Å; V12-W73 HydrophobicContact CG1-CE3 3.49Å; V12-W73 VanDerWaalsContact CG1-CE3 3.49Å; V12-W73 HydrophobicContact CG1-CZ3 3.83Å; V12-W73 HydrophobicContact CG2-CB 3.57Å; V12-W73 HydrophobicContact CG2-CD2 3.66Å; V12-W73 HydrophobicContact CG2-CE3 4Å; V12-W73 HydrophobicContact CG2-CG 3.44Å; V12-W73 VanDerWaalsContact CG2-CG 3.44Å; D13-W73 HydrophobicContact CB-CH2 4.01Å; D13-W73 HydrophobicContact CB-CZ3 4.41Å; F37-W73 HydrophobicContact CD1-CB 4.41Å; F37-W73 HydrophobicContact CD2-CB 3.6Å; F37-W73 HydrophobicContact CE1-CB 4.41Å; F37-W73 HydrophobicContact CE2-CB 3.59Å; F37-W73 HydrophobicContact CG-CB 4.02Å; F37-W73 HydrophobicContact CZ-CB 4.02Å; R70-W73 HydrophobicContact CG-CG 4.34Å; R70-W73 WeakPolarHBondContact O-CB 3.24Å; R70-W73 VanDerWaalsContact O-CD1 3.24Å; R70-W73 PolarHBondContact O-N 2.8Å; W73-F76 PolarHBondContact O-N 2.95Å; W73-R77 HydrophobicContact CE3-CB 4.26Å; W73-R77 HydrophobicContact CZ3-CB 4.28Å; W73-R77 WeakPolarHBondContact O-CB 3.26Å; W73-R77 PolarHBondContact O-N 3.23Å
74E93.7Very high94.9Very high76 Ų7639.3 Ų39.336%0.35519%0.19SC..Hα-helixtrans-61.5-49.9177.9-65.287172.500110.2F76 R77 D78E74-F76 PolarHBondContact O-N 3.47Å; E74-R77 PolarHBondContact O-N 2.77Å; E74-D78 WeakPolarHBondContact O-CB 3.42Å; E74-D78 PolarHBondContact O-N 2.91Å
75E92.7Very high94.8Very high50 Ų5042.3 Ų42.323%0.23420%0.204CC..Hα-helixtrans-64.3-29.1177.5-5596.2131.300111.6R43 G72 G79 N130 R132R43-E75 VanDerWaalsContact NH2-CB 3.32Å; G72-E75 WeakPolarHBondContact CA-OE2 3.49Å; E75-G79 PolarHBondContact O-N 3.24Å; E75-N130 PolarHBondContact OE1-ND2 3.14Å; E75-R132 IonicContact OE1-NH1 2.8Å; E75-R132 PolarHBondContact OE1-NH1 3.27Å; E75-R132 IonicContact OE2-NH1 3.34Å
76F94.5Very high94.8Very high1 Ų143.2 Ų43.20%0.00421%0.208CC..Hα-helixtrans-73.8-40.9175.9-178-88.4000112.5L34 F37 R43 A46 G72 W73 E74 Y81 W82 I86L34-F76 HydrophobicContact CD1-CE1 4.11Å; L34-F76 HydrophobicContact CD1-CE2 4.22Å; L34-F76 HydrophobicContact CD1-CZ 3.79Å; L34-F76 HydrophobicContact CD2-CE2 3.88Å; L34-F76 HydrophobicContact CD2-CZ 3.84Å; L34-F76 HydrophobicContact CG-CZ 4.48Å; F37-F76 HydrophobicContact CB-CB 3.88Å; F37-F76 HydrophobicContact CB-CD2 4.43Å; F37-F76 HydrophobicContact CB-CG 4.3Å; F37-F76 HydrophobicContact CD1-CB 3.79Å; F37-F76 AromaticContact CD1-CD1 3.67Å; F37-F76 HydrophobicContact CD1-CD1 3.67Å; F37-F76 AromaticContact CD1-CD2 3.95Å; F37-F76 HydrophobicContact CD1-CD2 3.95Å; F37-F76 HydrophobicContact CD1-CE1 4.18Å; F37-F76 HydrophobicContact CD1-CE2 4.45Å; F37-F76 AromaticContact CD1-CG 3.54Å; F37-F76 HydrophobicContact CD1-CG 3.54Å; F37-F76 AromaticContact CE1-CD1 3.99Å; F37-F76 HydrophobicContact CE1-CD1 3.99Å; F37-F76 HydrophobicContact CE1-CE1 4.27Å; F37-F76 HydrophobicContact CE1-CG 4.33Å; F37-F76 HydrophobicContact CG-CB 4.19Å; F37-F76 HydrophobicContact CG-CG 4.36Å; R43-F76 HydrophobicContact CG-CD2 3.84Å; R43-F76 HydrophobicContact CG-CE2 4.21Å; A46-F76 HydrophobicContact CB-CE2 3.89Å; A46-F76 HydrophobicContact CB-CZ 3.71Å; G72-F76 PolarHBondContact O-N 3.48Å; W73-F76 PolarHBondContact O-N 2.95Å; E74-F76 PolarHBondContact O-N 3.47Å; F76-Y81 HydrophobicContact CB-CD2 4.4Å; F76-Y81 AromaticContact CD2-CD2 3.76Å; F76-Y81 HydrophobicContact CD2-CD2 3.76Å; F76-Y81 HydrophobicContact CD2-CG 4.3Å; F76-Y81 HydrophobicContact CE2-CD2 4.24Å; F76-Y81 HydrophobicContact CE2-CG 4.32Å; F76-Y81 HydrophobicContact CG-CD2 4.09Å; F76-Y81 VanDerWaalsContact O-CD2 3.23Å; F76-Y81 WeakPolarHBondContact O-CD2 3.39Å; F76-Y81 PolarHBondContact O-N 2.95Å; F76-W82 HydrophobicContact CE1-CB 3.61Å; F76-W82 HydrophobicContact CZ-CB 3.92Å; F76-I86 HydrophobicContact CD1-CD1 4.09Å; F76-I86 HydrophobicContact CE1-CD1 4.04Å
77R93.9Very high94.8Very high118 Ų11843.6 Ų43.645%0.44521%0.21SC..Hα-helixtrans-63.7-49.5173.5178.4-160.565.9-160.8-3.9110.6W73 E74 G79 Q80W73-R77 HydrophobicContact CE3-CB 4.26Å; W73-R77 HydrophobicContact CZ3-CB 4.28Å; W73-R77 WeakPolarHBondContact O-CB 3.26Å; W73-R77 PolarHBondContact O-N 3.23Å; E74-R77 PolarHBondContact O-N 2.77Å; R77-G79 PolarHBondContact O-N 3.4Å; R77-Q80 WeakPolarHBondContact O-CA 3.46Å; R77-Q80 PolarHBondContact O-N 3.49Å
78D92.4Very high94.8Very high98 Ų9845.4 Ų45.452%0.52422%0.217SC..Hα-helixtrans-66.1-31.1-174.4-64.7-11.2000111.3E74 Q80E74-D78 WeakPolarHBondContact O-CB 3.42Å; E74-D78 PolarHBondContact O-N 2.91Å; D78-Q80 PolarHBondContact O-N 2.91Å
79G91.7Very high94.9Very high8 Ų845.5 Ų45.58%0.08222%0.218CC..THydrogen-bonded Turntrans-75.3-2.2170.800000115.2E75 R77 Y81E75-G79 PolarHBondContact O-N 3.24Å; R77-G79 PolarHBondContact O-N 3.4Å; G79-Y81 PolarHBondContact O-N 3.38Å; G79-Y81 VanDerWaalsContact O-N 3.15Å
80Q93.4Very high94.8Very high118 Ų11847.6 Ų47.655%0.55123%0.234SC*.THydrogen-bonded Turntrans52.733.2179.9-54.1-171-77.300113.9R77 D78 W82R77-Q80 WeakPolarHBondContact O-CA 3.46Å; R77-Q80 PolarHBondContact O-N 3.49Å; D78-Q80 PolarHBondContact O-N 2.91Å; Q80-W82 PolarHBondContact O-N 3.11Å
81Y94.7Very high94.9Very high6 Ų651.1 Ų51.12%0.02425%0.251CS..SBendtrans-70.5-16.7-179.1-54.1-61.9000112.7R43 A46 S47 N50 F76 G79 V127 A185R43-Y81 HydrophobicContact CB-CD1 3.8Å; R43-Y81 HydrophobicContact CB-CD2 3.87Å; R43-Y81 HydrophobicContact CB-CE1 3.93Å; R43-Y81 HydrophobicContact CB-CE2 3.98Å; R43-Y81 HydrophobicContact CB-CG 3.78Å; R43-Y81 HydrophobicContact CG-CD1 4.4Å; R43-Y81 HydrophobicContact CG-CD2 3.54Å; R43-Y81 HydrophobicContact CG-CE1 4.46Å; R43-Y81 HydrophobicContact CG-CE2 3.6Å; R43-Y81 HydrophobicContact CG-CG 3.97Å; A46-Y81 CarbonylContact C-O 3.53Å; A46-Y81 WeakPolarHBondContact CB-O 3.2Å; S47-Y81 PolarHBondContact N-O 3.26Å; S47-Y81 WeakPolarHBondContact OG-CD1 3.19Å; N50-Y81 WeakPolarHBondContact CB-O 3.47Å; F76-Y81 HydrophobicContact CB-CD2 4.4Å; F76-Y81 AromaticContact CD2-CD2 3.76Å; F76-Y81 HydrophobicContact CD2-CD2 3.76Å; F76-Y81 HydrophobicContact CD2-CG 4.3Å; F76-Y81 HydrophobicContact CE2-CD2 4.24Å; F76-Y81 HydrophobicContact CE2-CG 4.32Å; F76-Y81 HydrophobicContact CG-CD2 4.09Å; F76-Y81 VanDerWaalsContact O-CD2 3.23Å; F76-Y81 WeakPolarHBondContact O-CD2 3.39Å; F76-Y81 PolarHBondContact O-N 2.95Å; G79-Y81 PolarHBondContact O-N 3.38Å; G79-Y81 VanDerWaalsContact O-N 3.15Å; Y81-V127 HydrophobicContact CE1-CG1 3.8Å; Y81-A185 HydrophobicContact CE1-CB 3.88Å
82W96.3Very high94.9Very high6 Ų650.6 Ų50.62%0.02325%0.248CC..  trans-151.6124.9172.1-173.9-93.7000109.8L30 Y32 V49 N50 L53 A63 A65 F76 Q80 G84 E85 I86L30-W82 HydrophobicContact CD2-CH2 4.45Å; Y32-W82 HydrophobicContact CD1-CE3 4.29Å; Y32-W82 HydrophobicContact CD1-CZ3 4.03Å; Y32-W82 HydrophobicContact CG-CZ3 4.23Å; V49-W82 HydrophobicContact CB-CZ3 3.99Å; V49-W82 HydrophobicContact CG1-CH2 4.14Å; V49-W82 HydrophobicContact CG1-CZ3 3.66Å; N50-W82 HydrophobicContact CB-CE3 4.45Å; N50-W82 WeakPolarHBondContact OD1-CA 3.43Å; L53-W82 HydrophobicContact CD2-CH2 4Å; L53-W82 HydrophobicContact CD2-CZ2 3.86Å; A63-W82 HydrophobicContact CB-CH2 4.39Å; A63-W82 HydrophobicContact CB-CZ2 4.1Å; A65-W82 HydrophobicContact CB-CD2 3.79Å; A65-W82 HydrophobicContact CB-CE3 4.42Å; A65-W82 HydrophobicContact CB-CG 3.91Å; A65-W82 HydrophobicContact CB-CZ2 4.17Å; F76-W82 HydrophobicContact CE1-CB 3.61Å; F76-W82 HydrophobicContact CZ-CB 3.92Å; Q80-W82 PolarHBondContact O-N 3.11Å; W82-G84 VanDerWaalsContact CD1-C 3.49Å; W82-G84 VanDerWaalsContact NE1-C 3.32Å; W82-G84 VanDerWaalsContact NE1-CA 3.3Å; W82-E85 PolarHBondContact NE1-O 3.03Å; W82-I86 HydrophobicContact CB-CD1 4.41Å; W82-I86 HydrophobicContact CG-CG1 4.42Å
83N94.8Very high95.1Very high94 Ų9455.4 Ų55.450%0.50327%0.27SS..  trans-102.63.8-178.1-64.8-35.2000113.2N50 L53N50-N83 PolarHBondContact ND2-ND2 3.21Å; N50-N83 PolarHBondContact OD1-N 2.81Å; L53-N83 HydrophobicContact CD1-CB 4.11Å
84G93Very high95.2Very high29 Ų2954.3 Ų54.330%0.29927%0.266SS..SBendtrans-92-166.1174.300000112.2L53 W82L53-G84 VanDerWaalsContact CD1-N 3.29Å; W82-G84 VanDerWaalsContact CD1-C 3.49Å; W82-G84 VanDerWaalsContact NE1-C 3.32Å; W82-G84 VanDerWaalsContact NE1-CA 3.3Å
85E96.6Very high95.4Very high63 Ų6350.7 Ų50.729%0.29425%0.249SC..EExtended strand (participates in β ladder)trans-70.3138.9177.8-52.9171.166.800110.9R62 V64 A65 W82 Y87R62-E85 IonicContact CZ-OE1 3.68Å; R62-E85 IonicContact CZ-OE2 3.38Å; R62-E85 IonicContact NE-OE1 3.97Å; R62-E85 IonicContact NE-OE2 3.66Å; R62-E85 PolarHBondContact NE-OE2 3.49Å; R62-E85 VanDerWaalsContact NH2-CD 3.34Å; R62-E85 IonicContact NH2-OE1 2.71Å; R62-E85 PolarHBondContact NH2-OE1 2.8Å; R62-E85 IonicContact NH2-OE2 3.18Å; R62-E85 PolarHBondContact NH2-OE2 2.8Å; V64-E85 WeakPolarHBondContact CA-O 3.4Å; V64-E85 HydrophobicContact CG1-CB 4.12Å; A65-E85 PolarHBondContact N-O 3.15Å; W82-E85 PolarHBondContact NE1-O 3.03Å; E85-Y87 HydrophobicContact CB-CD2 4.37Å; E85-Y87 HydrophobicContact CB-CE2 3.52Å; E85-Y87 PolarHBondContact OE1-OH 2.9Å
86I98.3Very high95.6Very high18 Ų1851.9 Ų51.99%0.09226%0.26CS..EExtended strand (participates in β ladder)trans-124.2130.5-177.8-54.9174.3000109.8V12 F37 A65 F76 W82V12-I86 HydrophobicContact CB-CB 4.45Å; V12-I86 HydrophobicContact CB-CG2 4.05Å; V12-I86 HydrophobicContact CG1-CB 3.74Å; V12-I86 HydrophobicContact CG1-CG2 3.72Å; V12-I86 WeakPolarHBondContact CG1-O 3.4Å; V12-I86 HydrophobicContact CG2-CG2 4.48Å; V12-I86 PolarHBondContact N-O 3.19Å; F37-I86 HydrophobicContact CE1-CG2 3.55Å; F37-I86 HydrophobicContact CZ-CG2 3.55Å; A65-I86 CarbonylContact O-C 3.57Å; A65-I86 WeakPolarHBondContact O-CA 3.31Å; F76-I86 HydrophobicContact CD1-CD1 4.09Å; F76-I86 HydrophobicContact CE1-CD1 4.04Å; W82-I86 HydrophobicContact CB-CD1 4.41Å; W82-I86 HydrophobicContact CG-CG1 4.42Å
87Y98.6Very high95.7Very high8 Ų853.9 Ų53.93%0.03127%0.271CS..EExtended strand (participates in β ladder)trans-129.3165.4179.9-60.5-95.6000110.5V9 C10 R11 V18 F23 V64 A65 I66 A67 E85V9-Y87 HydrophobicContact CG2-CD1 3.91Å; V9-Y87 HydrophobicContact CG2-CG 4.13Å; C10-Y87 CarbonylContact O-C 3.49Å; C10-Y87 WeakPolarHBondContact O-CA 3.23Å; C10-Y87 WeakPolarHBondContact O-CB 3.46Å; R11-Y87 VanDerWaalsContact CA-CD1 3.48Å; R11-Y87 HydrophobicContact CB-CD1 4Å; R11-Y87 HydrophobicContact CB-CE1 3.79Å; R11-Y87 HydrophobicContact CG-CD1 4.41Å; R11-Y87 HydrophobicContact CG-CE1 4Å; V18-Y87 HydrophobicContact CB-CE1 4.18Å; V18-Y87 HydrophobicContact CG2-CE1 3.89Å; F23-Y87 HydrophobicContact CE1-CD2 4.28Å; F23-Y87 HydrophobicContact CE1-CE1 4.13Å; F23-Y87 AromaticContact CE1-CE2 3.71Å; F23-Y87 HydrophobicContact CE1-CE2 3.71Å; F23-Y87 AromaticContact CE1-CZ 3.66Å; F23-Y87 HydrophobicContact CZ-CD1 4.13Å; F23-Y87 AromaticContact CZ-CD2 3.94Å; F23-Y87 HydrophobicContact CZ-CD2 3.94Å; F23-Y87 HydrophobicContact CZ-CE1 4.08Å; F23-Y87 AromaticContact CZ-CE2 3.84Å; F23-Y87 HydrophobicContact CZ-CE2 3.84Å; F23-Y87 HydrophobicContact CZ-CG 4.1Å; F23-Y87 AromaticContact CZ-CZ 3.95Å; V64-Y87 HydrophobicContact CB-CD2 4.25Å; V64-Y87 HydrophobicContact CB-CE2 4.18Å; V64-Y87 HydrophobicContact CG1-CE2 4.11Å; A65-Y87 PolarHBondContact O-N 2.84Å; I66-Y87 CarbonylContact C-O 3.58Å; I66-Y87 WeakPolarHBondContact CA-O 3.29Å; A67-Y87 PolarHBondContact N-O 3.18Å; E85-Y87 HydrophobicContact CB-CD2 4.37Å; E85-Y87 HydrophobicContact CB-CE2 3.52Å; E85-Y87 PolarHBondContact OE1-OH 2.9Å
88Y98.3Very high95.8Very high38 Ų3848.8 Ų48.815%0.14925%0.252CS..EExtended strand (participates in β ladder)trans-131.5157.616372.9-80.9000109.5V9 C10 V12 N15 A67 R70V9-Y88 WeakPolarHBondContact CA-O 3.35Å; C10-Y88 HydrophobicContact CB-CD1 3.98Å; C10-Y88 HydrophobicContact CB-CE1 3.39Å; C10-Y88 HydrophobicContact CB-CE2 4.11Å; C10-Y88 VanDerWaalsContact CB-CZ 3.45Å; C10-Y88 PolarHBondContact N-O 3.06Å; C10-Y88 WeakPolarHBondContact O-CD1 3.42Å; C10-Y88 PolarHBondContact O-N 3.28Å; V12-Y88 HydrophobicContact CB-CD1 4.48Å; V12-Y88 HydrophobicContact CG2-CD1 4.27Å; N15-Y88 PolarHBondContact OD1-OH 3.46Å; A67-Y88 CarbonylContact O-C 3.15Å; A67-Y88 WeakPolarHBondContact O-CA 3.37Å; R70-Y88 HydrophobicContact CB-CD1 4.24Å; R70-Y88 HydrophobicContact CB-CD2 4.41Å; R70-Y88 HydrophobicContact CB-CE1 4.42Å; R70-Y88 HydrophobicContact CB-CG 4.23Å; R70-Y88 HydrophobicContact CG-CD1 4.39Å; R70-Y88 HydrophobicContact CG-CE1 4.44Å
89T98Very high96Very high4 Ų446.1 Ų46.13%0.02525%0.248CC..  trans-94.3131.6172.1178.10000111.2A67 K91 L94 Y95A67-T89 PolarHBondContact O-N 3.4Å; T89-K91 PolarHBondContact O-N 3.2Å; T89-K91 VanDerWaalsContact OG1-C 3.29Å; T89-K91 PolarHBondContact OG1-N 3.42Å; T89-K91 PolarHBondContact OG1-O 2.98Å; T89-L94 HydrophobicContact CG2-CB 4.32Å; T89-L94 HydrophobicContact CG2-CD2 4.2Å; T89-Y95 HydrophobicContact CG2-CD2 3.97Å; T89-Y95 HydrophobicContact CG2-CE2 3.86Å
90P95.4Very high96.2Very high73 Ų7346.2 Ų46.247%0.47425%0.247SC..SBendtrans-70.4-18.4167.930.1-34.2000112I8I8-P90 WeakPolarHBondContact O-CD 3.48Å
91K96Very high96.2Very high158 Ų15845.5 Ų45.569%0.68724%0.242SC*.  trans-121.2101.4-179.3-66.1-178.5-177.3175.40110.3T89 Q93 L94T89-K91 PolarHBondContact O-N 3.2Å; T89-K91 VanDerWaalsContact OG1-C 3.29Å; T89-K91 PolarHBondContact OG1-N 3.42Å; T89-K91 PolarHBondContact OG1-O 2.98Å; K91-Q93 PolarHBondContact O-N 3.42Å; K91-L94 WeakPolarHBondContact O-CB 3.07Å; K91-L94 PolarHBondContact O-N 3.46Å
92K93.7Very high96.2Very high73 Ų7351.4 Ų51.432%0.31726%0.264SS..THydrogen-bonded Turntrans-56.1-16.8175.7-64.4-172.7179.2-173.10113.6P68 E69 L94 Y95 D134P68-K92 HydrophobicContact CB-CG 4.42Å; P68-K92 WeakPolarHBondContact O-CE 3.15Å; E69-K92 IonicContact OE1-NZ 3.83Å; E69-K92 IonicContact OE2-NZ 3.87Å; E69-K92 PolarHBondContact OE2-NZ 3.29Å; K92-L94 PolarHBondContact O-N 2.95Å; K92-L94 VanDerWaalsContact O-N 3.16Å; K92-Y95 WeakPolarHBondContact O-CB 3.14Å; K92-Y95 PolarHBondContact O-N 2.76Å; K92-D134 IonicContact NZ-OD2 2.84Å
93Q95.6Very high95.8Very high101 Ų10151.9 Ų51.947%0.47227%0.267SS..Hα-helixtrans-52.2-31.1170.4-172.759.441.700113.1K91 Y95 T96 D97K91-Q93 PolarHBondContact O-N 3.42Å; Q93-Y95 PolarHBondContact O-N 2.8Å; Q93-T96 CarbonylContact O-C 3.51Å; Q93-T96 WeakPolarHBondContact O-CB 3.41Å; Q93-T96 PolarHBondContact O-N 3.33Å; Q93-T96 VanDerWaalsContact O-N 3.07Å; Q93-D97 WeakPolarHBondContact CG-OD2 3.22Å; Q93-D97 PolarHBondContact NE2-OD1 3.04Å; Q93-D97 VanDerWaalsContact NE2-OD1 3.08Å; Q93-D97 PolarHBondContact NE2-OD2 2.72Å; Q93-D97 WeakPolarHBondContact O-CB 3.41Å; Q93-D97 PolarHBondContact O-N 2.98Å
94L97.9Very high95.3Very high0 Ų049.6 Ų49.60%027%0.266CS..Hα-helixtrans-52.1-42.2172.7173.661.1000111.8V4 D7 V9 M20 F33 I66 T89 K91 K92 D97 L98V4-L94 HydrophobicContact CB-CD1 3.54Å; V4-L94 HydrophobicContact CG1-CD1 3.78Å; V4-L94 HydrophobicContact CG2-CD1 3.77Å; D7-L94 HydrophobicContact CB-CD1 4.19Å; D7-L94 WeakPolarHBondContact OD2-CD1 3.27Å; V9-L94 HydrophobicContact CG1-CD2 3.67Å; M20-L94 HydrophobicContact CE-CD1 4.34Å; M20-L94 HydrophobicContact CG-CD1 4.34Å; M20-L94 HydrophobicContact SD-CD1 4.45Å; M20-L94 HydrophobicContact SD-CD2 4.07Å; F33-L94 HydrophobicContact CE1-CD2 3.88Å; F33-L94 HydrophobicContact CE1-CG 4.1Å; F33-L94 HydrophobicContact CZ-CD2 4.48Å; I66-L94 HydrophobicContact CG2-CD2 4.49Å; T89-L94 HydrophobicContact CG2-CB 4.32Å; T89-L94 HydrophobicContact CG2-CD2 4.2Å; K91-L94 WeakPolarHBondContact O-CB 3.07Å; K91-L94 PolarHBondContact O-N 3.46Å; K92-L94 PolarHBondContact O-N 2.95Å; K92-L94 VanDerWaalsContact O-N 3.16Å; L94-D97 PolarHBondContact O-N 2.89Å; L94-L98 HydrophobicContact CD1-CD1 4.02Å; L94-L98 HydrophobicContact CD1-CG 4.46Å; L94-L98 HydrophobicContact CG-CD1 4.39Å; L94-L98 WeakPolarHBondContact O-CG 3.43Å; L94-L98 PolarHBondContact O-N 2.66Å; L94-L98 VanDerWaalsContact O-N 3.14Å
95Y97.6Very high94.8Very high0 Ų056 Ų560%029%0.285CS..Hα-helixtrans-67.3-44.8178.8-81.7-116.6000111.4F33 L34 I66 A67 P68 T89 K92 Q93 D97 L98 G99 M100 Q137F33-Y95 HydrophobicContact CB-CE1 4.24Å; F33-Y95 HydrophobicContact CD1-CD2 4.39Å; F33-Y95 HydrophobicContact CD1-CE1 4.27Å; F33-Y95 AromaticContact CD1-CE2 3.75Å; F33-Y95 HydrophobicContact CD1-CE2 3.75Å; F33-Y95 AromaticContact CD1-CZ 3.68Å; F33-Y95 HydrophobicContact CE1-CE2 4.29Å; L34-Y95 WeakPolarHBondContact O-CE1 3.28Å; L34-Y95 PolarHBondContact O-OH 2.83Å; I66-Y95 PolarHBondContact O-OH 2.89Å; A67-Y95 VanDerWaalsContact CA-OH 3.29Å; A67-Y95 WeakPolarHBondContact CA-OH 3.4Å; P68-Y95 HydrophobicContact CB-CD2 4.24Å; P68-Y95 HydrophobicContact CB-CE1 4.29Å; P68-Y95 HydrophobicContact CB-CE2 3.88Å; P68-Y95 VanDerWaalsContact CD-OH 3.31Å; P68-Y95 WeakPolarHBondContact CD-OH 3.42Å; T89-Y95 HydrophobicContact CG2-CD2 3.97Å; T89-Y95 HydrophobicContact CG2-CE2 3.86Å; K92-Y95 WeakPolarHBondContact O-CB 3.14Å; K92-Y95 PolarHBondContact O-N 2.76Å; Q93-Y95 PolarHBondContact O-N 2.8Å; Y95-D97 VanDerWaalsContact C-N 3.35Å; Y95-D97 PolarHBondContact O-N 2.78Å; Y95-L98 PolarHBondContact O-N 2.85Å; Y95-G99 PolarHBondContact O-N 3.35Å; Y95-M100 HydrophobicContact CD1-CB 4.08Å; Y95-M100 HydrophobicContact CD1-CE 3.36Å; Y95-M100 HydrophobicContact CD1-CG 4.3Å; Y95-M100 HydrophobicContact CD1-SD 3.24Å; Y95-M100 WeakPolarHBondContact CD1-SD 3.24Å; Y95-M100 HydrophobicContact CD2-CE 3.97Å; Y95-M100 HydrophobicContact CE1-CE 3.78Å; Y95-M100 HydrophobicContact CE1-SD 3.51Å; Y95-M100 VanDerWaalsContact CE1-SD 3.51Å; Y95-M100 HydrophobicContact CE2-CE 4.32Å; Y95-M100 HydrophobicContact CG-CE 3.46Å; Y95-M100 VanDerWaalsContact CG-CE 3.46Å; Y95-M100 HydrophobicContact CG-SD 4Å; Y95-M100 WeakPolarHBondContact O-CB 3.24Å; Y95-M100 PolarHBondContact O-N 2.93Å; Y95-Q137 HydrophobicContact CD1-CG 3.65Å; Y95-Q137 HydrophobicContact CE1-CG 3.99Å; Y95-Q137 HydrophobicContact CG-CG 4.4Å
96T96.5Very high94Very high75 Ų7558.9 Ų58.946%0.4631%0.307SS..Hα-helixtrans-61.7-42.4176.6-57.20000111.8Q93 L98 G99Q93-T96 CarbonylContact O-C 3.51Å; Q93-T96 WeakPolarHBondContact O-CB 3.41Å; Q93-T96 PolarHBondContact O-N 3.33Å; Q93-T96 VanDerWaalsContact O-N 3.07Å; T96-L98 VanDerWaalsContact C-N 3.28Å; T96-L98 PolarHBondContact O-N 2.79Å; T96-G99 WeakPolarHBondContact O-CA 3.5Å; T96-G99 PolarHBondContact O-N 3.43Å
97D97.2Very high93.1Very high44 Ų4459.4 Ų59.424%0.23532%0.318CS..Hα-helixtrans-70.6-26.9-178-79.8-29000113.5K3 V4 Q93 L94 Y95 G99K3-D97 HydrophobicContact CD-CB 4.29Å; K3-D97 VanDerWaalsContact CE-OD1 3.29Å; K3-D97 WeakPolarHBondContact CE-OD1 3.37Å; K3-D97 PolarHBondContact NZ-O 2.67Å; K3-D97 IonicContact NZ-OD1 3.23Å; K3-D97 PolarHBondContact NZ-OD1 3.17Å; V4-D97 HydrophobicContact CG1-CB 3.64Å; Q93-D97 WeakPolarHBondContact CG-OD2 3.22Å; Q93-D97 PolarHBondContact NE2-OD1 3.04Å; Q93-D97 VanDerWaalsContact NE2-OD1 3.08Å; Q93-D97 PolarHBondContact NE2-OD2 2.72Å; Q93-D97 WeakPolarHBondContact O-CB 3.41Å; Q93-D97 PolarHBondContact O-N 2.98Å; L94-D97 PolarHBondContact O-N 2.89Å; Y95-D97 VanDerWaalsContact C-N 3.35Å; Y95-D97 PolarHBondContact O-N 2.78Å; D97-G99 VanDerWaalsContact C-N 3.26Å
98L97.2Very high92.1Very high10 Ų1060.1 Ų60.15%0.05232%0.322CS..THydrogen-bonded Turntrans-80.9-2.5168.3-70.2174.1000113.4M1 V4 F33 L94 Y95 T96 M100 F142 M150 R155M1-L98 HydrophobicContact CE-CD2 4.4Å; M1-L98 HydrophobicContact SD-CD1 4.41Å; M1-L98 HydrophobicContact SD-CD2 3.63Å; V4-L98 HydrophobicContact CG1-CD2 4.25Å; V4-L98 HydrophobicContact CG1-CG 4.15Å; V4-L98 HydrophobicContact CG2-CD1 4.38Å; V4-L98 HydrophobicContact CG2-CD2 3.76Å; V4-L98 HydrophobicContact CG2-CG 4.14Å; F33-L98 HydrophobicContact CD1-CD1 4.48Å; F33-L98 HydrophobicContact CD2-CD1 4.4Å; F33-L98 HydrophobicContact CE1-CD1 3.73Å; F33-L98 HydrophobicContact CE2-CD1 3.63Å; F33-L98 HydrophobicContact CZ-CD1 3.23Å; L94-L98 HydrophobicContact CD1-CD1 4.02Å; L94-L98 HydrophobicContact CD1-CG 4.46Å; L94-L98 HydrophobicContact CG-CD1 4.39Å; L94-L98 WeakPolarHBondContact O-CG 3.43Å; L94-L98 PolarHBondContact O-N 2.66Å; L94-L98 VanDerWaalsContact O-N 3.14Å; Y95-L98 PolarHBondContact O-N 2.85Å; T96-L98 VanDerWaalsContact C-N 3.28Å; T96-L98 PolarHBondContact O-N 2.79Å; L98-M100 HydrophobicContact CB-CE 3.97Å; L98-M100 HydrophobicContact CD1-CE 3.77Å; L98-F142 HydrophobicContact CB-CZ 4.43Å; L98-F142 HydrophobicContact CD1-CE2 4.32Å; L98-M150 HydrophobicContact CD2-CE 4.01Å; L98-R155 PolarHBondContact O-NE 2.03Å; L98-R155 PolarHBondContact O-NH2 3Å
99G96.2Very high91.3Very high43 Ų4364.9 Ų64.944%0.44334%0.343SS..THydrogen-bonded Turntrans76.219.2179.100000114.2Y95 T96 D97 K101Y95-G99 PolarHBondContact O-N 3.35Å; T96-G99 WeakPolarHBondContact O-CA 3.5Å; T96-G99 PolarHBondContact O-N 3.43Å; D97-G99 VanDerWaalsContact C-N 3.26Å; G99-K101 PolarHBondContact O-N 3.35Å
100M96.1Very high90.3Very high9 Ų967.3 Ų67.34%0.04436%0.364CS..  trans-69.5126.8175.1-73-176.4-95.200110.4F33 Y95 L98F33-M100 HydrophobicContact CB-CE 3.85Å; F33-M100 HydrophobicContact CB-SD 3.64Å; F33-M100 HydrophobicContact CD1-CE 3.37Å; F33-M100 HydrophobicContact CD1-SD 4.3Å; F33-M100 HydrophobicContact CD2-CE 4.18Å; F33-M100 HydrophobicContact CE1-CE 3.87Å; F33-M100 HydrophobicContact CG-CE 3.53Å; F33-M100 HydrophobicContact CG-SD 4.02Å; F33-M100 HydrophobicContact CZ-CE 4.45Å; Y95-M100 HydrophobicContact CD1-CB 4.08Å; Y95-M100 HydrophobicContact CD1-CE 3.36Å; Y95-M100 HydrophobicContact CD1-CG 4.3Å; Y95-M100 HydrophobicContact CD1-SD 3.24Å; Y95-M100 WeakPolarHBondContact CD1-SD 3.24Å; Y95-M100 HydrophobicContact CD2-CE 3.97Å; Y95-M100 HydrophobicContact CE1-CE 3.78Å; Y95-M100 HydrophobicContact CE1-SD 3.51Å; Y95-M100 VanDerWaalsContact CE1-SD 3.51Å; Y95-M100 HydrophobicContact CE2-CE 4.32Å; Y95-M100 HydrophobicContact CG-CE 3.46Å; Y95-M100 VanDerWaalsContact CG-CE 3.46Å; Y95-M100 HydrophobicContact CG-SD 4Å; Y95-M100 WeakPolarHBondContact O-CB 3.24Å; Y95-M100 PolarHBondContact O-N 2.93Å; L98-M100 HydrophobicContact CB-CE 3.97Å; L98-M100 HydrophobicContact CD1-CE 3.77Å
101K92.9Very high89.3Confident104 Ų10464.5 Ų64.545%0.45235%0.346SS..  trans-69.2158.9-175.9-73.2178.4176.2172.10111.9G99 Q137 C138 D157G99-K101 PolarHBondContact O-N 3.35Å; K101-Q137 PolarHBondContact O-NE2 3.32Å; K101-Q137 VanDerWaalsContact O-NE2 3.17Å; K101-C138 HydrophobicContact CB-CB 4.45Å; K101-C138 VanDerWaalsContact O-CB 3.24Å; K101-C138 WeakPolarHBondContact O-CB 3.45Å; K101-C138 PolarHBondContact O-N 3.1Å; K101-D157 WeakPolarHBondContact CE-OD1 3.12Å; K101-D157 VanDerWaalsContact NZ-CG 3.34Å; K101-D157 IonicContact NZ-OD1 2.65Å; K101-D157 PolarHBondContact NZ-OD1 3.4Å; K101-D157 IonicContact NZ-OD2 3.62Å
102R93.3Very high88.3Confident130 Ų13061.4 Ų61.449%0.49133%0.333SS..BIsolated β-bridgetrans-114.9127.6160.9-65.1176.267.794.86.2107.5D134 Y136R102-D134 IonicContact CZ-OD2 3.35Å; R102-D134 VanDerWaalsContact CZ-OD2 3.23Å; R102-D134 IonicContact NH1-OD2 3.96Å; R102-D134 PolarHBondContact NH1-OD2 2.75Å; R102-D134 IonicContact NH2-OD1 2.76Å; R102-D134 PolarHBondContact NH2-OD1 2.89Å; R102-D134 IonicContact NH2-OD2 3.24Å; R102-D134 PolarHBondContact NH2-OD2 3.35Å; R102-Y136 CarbonylContact C-O 3.55Å; R102-Y136 VanDerWaalsContact CA-O 3.23Å; R102-Y136 WeakPolarHBondContact CA-O 2.95Å
103V88Confident87.4Confident15 Ų1564.6 Ų64.69%0.09135%0.347CS..  trans-74136.6172.3-65.10000109.5L108 Y136V103-L108 HydrophobicContact CG2-CB 4.05Å; V103-L108 HydrophobicContact CG2-CD1 4.26Å; V103-Y136 HydrophobicContact CG2-CD1 4.49Å; V103-Y136 WeakPolarHBondContact CG2-O 3.34Å; V103-Y136 PolarHBondContact N-O 3.09Å; V103-Y136 WeakPolarHBondContact O-CB 3.48Å; V103-Y136 VanDerWaalsContact O-CD1 3.26Å; V103-Y136 WeakPolarHBondContact O-CD1 3.37Å
104G85.8Confident86.5Confident46 Ų4661.3 Ų61.347%0.47434%0.335SS..  trans-71.3169.817100000111.5V106 G107 L108G104-V106 VanDerWaalsContact C-N 3.3Å; G104-V106 PolarHBondContact O-N 3.15Å; G104-G107 CarbonylContact O-C 3.57Å; G104-G107 WeakPolarHBondContact O-CA 3.5Å; G104-G107 PolarHBondContact O-N 3.33Å; G104-L108 WeakPolarHBondContact O-CB 3.49Å; G104-L108 PolarHBondContact O-N 2.84Å
105K81.3Confident85.6Confident163 Ų16371 Ų7171%0.70937%0.371SS*.Hα-helixtrans-54.5-45.1176.7-69.1-175.6178.2-174.90112.8L108 F109 Y136K105-L108 PolarHBondContact O-N 3.26Å; K105-F109 PolarHBondContact O-N 3.42Å; K105-F109 VanDerWaalsContact O-N 3.08Å; K105-Y136 HydrophobicContact CG-CE1 4.02Å
106V81Confident84.6Confident124 Ų12478.5 Ų78.575%0.75240%0.4SS*.Hα-helixtrans-64.6-42.2176.6179.40000111G104 F109 A110G104-V106 VanDerWaalsContact C-N 3.3Å; G104-V106 PolarHBondContact O-N 3.15Å; V106-F109 PolarHBondContact O-N 3.14Å; V106-A110 VanDerWaalsContact O-CB 3.29Å; V106-A110 WeakPolarHBondContact O-CB 3.48Å; V106-A110 PolarHBondContact O-N 3.24Å
107G78.4Confident83.5Confident30 Ų3075 Ų7531%0.30938%0.378SS..Hα-helixtrans-63.2-44.7176.500000112.3G104 F109 A110 S111G104-G107 CarbonylContact O-C 3.57Å; G104-G107 WeakPolarHBondContact O-CA 3.5Å; G104-G107 PolarHBondContact O-N 3.33Å; G107-F109 PolarHBondContact O-N 2.92Å; G107-A110 PolarHBondContact O-N 3.49Å; G107-S111 VanDerWaalsContact O-CB 3.31Å; G107-S111 WeakPolarHBondContact O-CB 3.16Å; G107-S111 PolarHBondContact O-N 3.15Å; G107-S111 PolarHBondContact O-OG 3.18Å
108L78.9Confident82.5Confident22 Ų2277.4 Ų77.412%0.11539%0.39CS..Hα-helixtrans-57.1-49.5175.9179.563.7000111.1V103 G104 K105 S111 F112 P135 Y136 F159V103-L108 HydrophobicContact CG2-CB 4.05Å; V103-L108 HydrophobicContact CG2-CD1 4.26Å; G104-L108 WeakPolarHBondContact O-CB 3.49Å; G104-L108 PolarHBondContact O-N 2.84Å; K105-L108 PolarHBondContact O-N 3.26Å; L108-S111 PolarHBondContact O-N 3.15Å; L108-F112 HydrophobicContact CD1-CD2 4.23Å; L108-F112 HydrophobicContact CD1-CE2 3.59Å; L108-F112 HydrophobicContact CD1-CZ 4.28Å; L108-F112 HydrophobicContact CD2-CE2 4.49Å; L108-F112 HydrophobicContact CG-CD2 4.21Å; L108-F112 HydrophobicContact CG-CE2 3.79Å; L108-F112 WeakPolarHBondContact O-CD2 3.29Å; L108-F112 PolarHBondContact O-N 3.43Å; L108-P135 VanDerWaalsContact CD1-O 3.31Å; L108-P135 WeakPolarHBondContact CD1-O 3.24Å; L108-P135 HydrophobicContact CD2-CB 4.24Å; L108-P135 WeakPolarHBondContact CD2-O 3.11Å; L108-Y136 HydrophobicContact CB-CE1 4.47Å; L108-Y136 HydrophobicContact CD2-CD1 4.01Å; L108-Y136 HydrophobicContact CD2-CE1 3.62Å; L108-F159 HydrophobicContact CD1-CD1 4.14Å; L108-F159 HydrophobicContact CD1-CE1 3.67Å
109F80.3Confident81.7Confident138 Ų13880.7 Ų80.761%0.60541%0.408SS*.Hα-helixtrans-61.4-51.3176.9-171.6-92000111.2K105 V106 G107 S111 F112 F113K105-F109 PolarHBondContact O-N 3.42Å; K105-F109 VanDerWaalsContact O-N 3.08Å; V106-F109 PolarHBondContact O-N 3.14Å; G107-F109 PolarHBondContact O-N 2.92Å; F109-S111 VanDerWaalsContact C-N 3.29Å; F109-S111 PolarHBondContact O-N 3.3Å; F109-F112 WeakPolarHBondContact O-CB 3.1Å; F109-F112 PolarHBondContact O-N 2.95Å; F109-F113 AromaticContact CD1-CD2 3.85Å; F109-F113 HydrophobicContact CD1-CD2 3.85Å; F109-F113 AromaticContact CD1-CE2 3.86Å; F109-F113 HydrophobicContact CD1-CE2 3.86Å; F109-F113 AromaticContact CD2-CE2 3.86Å; F109-F113 HydrophobicContact CD2-CE2 3.86Å; F109-F113 AromaticContact CE1-CD2 3.63Å; F109-F113 HydrophobicContact CE1-CD2 3.63Å; F109-F113 AromaticContact CE1-CE2 3.42Å; F109-F113 HydrophobicContact CE1-CE2 3.42Å; F109-F113 VanDerWaalsContact CE1-CE2 3.42Å; F109-F113 HydrophobicContact CE1-CZ 4.36Å; F109-F113 HydrophobicContact CE2-CD2 4.38Å; F109-F113 AromaticContact CE2-CE2 3.44Å; F109-F113 HydrophobicContact CE2-CE2 3.44Å; F109-F113 VanDerWaalsContact CE2-CE2 3.44Å; F109-F113 HydrophobicContact CE2-CZ 4.12Å; F109-F113 HydrophobicContact CG-CD2 4.32Å; F109-F113 HydrophobicContact CG-CE2 4.07Å; F109-F113 AromaticContact CZ-CD2 3.93Å; F109-F113 HydrophobicContact CZ-CD2 3.93Å; F109-F113 AromaticContact CZ-CE2 3.2Å; F109-F113 HydrophobicContact CZ-CE2 3.2Å; F109-F113 AromaticContact CZ-CZ 3.84Å; F109-F113 HydrophobicContact CZ-CZ 3.84Å; F109-F113 WeakPolarHBondContact O-CD2 3.23Å; F109-F113 PolarHBondContact O-N 3.26Å
110A77.3Confident80.7Confident56 Ų5678.9 Ų78.946%0.46339%0.388SS..Hα-helixtrans-58.1-40.9179.600000112.6V106 G107 F112 F113 S114V106-A110 VanDerWaalsContact O-CB 3.29Å; V106-A110 WeakPolarHBondContact O-CB 3.48Å; V106-A110 PolarHBondContact O-N 3.24Å; G107-A110 PolarHBondContact O-N 3.49Å; A110-F112 VanDerWaalsContact C-N 3.33Å; A110-F112 PolarHBondContact O-N 3.27Å; A110-F113 PolarHBondContact O-N 3.25Å; A110-S114 PolarHBondContact O-N 2.75Å; A110-S114 VanDerWaalsContact O-N 3.07Å
111S75Confident79.8Confident13 Ų1381.4 Ų81.49%0.09140%0.402CS..Hα-helixtrans-63.3-37.6176.8-67.90000111.5G107 L108 F109 F113 S114 A117 F159G107-S111 VanDerWaalsContact O-CB 3.31Å; G107-S111 WeakPolarHBondContact O-CB 3.16Å; G107-S111 PolarHBondContact O-N 3.15Å; G107-S111 PolarHBondContact O-OG 3.18Å; L108-S111 PolarHBondContact O-N 3.15Å; F109-S111 VanDerWaalsContact C-N 3.29Å; F109-S111 PolarHBondContact O-N 3.3Å; S111-F113 VanDerWaalsContact C-N 3.26Å; S111-F113 PolarHBondContact O-N 3.18Å; S111-S114 WeakPolarHBondContact O-CB 3.4Å; S111-S114 PolarHBondContact O-N 3.14Å; S111-S114 VanDerWaalsContact O-N 3.1Å; S111-S114 PolarHBondContact O-OG 3.3Å; S111-A117 WeakPolarHBondContact O-CB 3.37Å; S111-F159 VanDerWaalsContact C-CZ 3.49Å
112F74.9Confident79Confident93 Ų9384.1 Ų84.141%0.40841%0.414SS..Hα-helixtrans-62.4-32.5177.2-83.1-65.7000113L108 F109 A110 F159L108-F112 HydrophobicContact CD1-CD2 4.23Å; L108-F112 HydrophobicContact CD1-CE2 3.59Å; L108-F112 HydrophobicContact CD1-CZ 4.28Å; L108-F112 HydrophobicContact CD2-CE2 4.49Å; L108-F112 HydrophobicContact CG-CD2 4.21Å; L108-F112 HydrophobicContact CG-CE2 3.79Å; L108-F112 WeakPolarHBondContact O-CD2 3.29Å; L108-F112 PolarHBondContact O-N 3.43Å; F109-F112 WeakPolarHBondContact O-CB 3.1Å; F109-F112 PolarHBondContact O-N 2.95Å; A110-F112 VanDerWaalsContact C-N 3.33Å; A110-F112 PolarHBondContact O-N 3.27Å; F112-F159 HydrophobicContact CB-CZ 4.48Å; F112-F159 HydrophobicContact CD1-CE2 4.32Å; F112-F159 AromaticContact CD1-CZ 3.97Å; F112-F159 HydrophobicContact CD1-CZ 3.97Å; F112-F159 HydrophobicContact CD2-CZ 4.17Å; F112-F159 HydrophobicContact CE1-CE2 4.48Å; F112-F159 HydrophobicContact CE1-CZ 4.22Å; F112-F159 HydrophobicContact CE2-CZ 4.42Å; F112-F159 AromaticContact CG-CZ 3.93Å; F112-F159 HydrophobicContact CG-CZ 3.93Å; F112-F159 HydrophobicContact CZ-CZ 4.44Å
113F74.9Confident78.1Confident141 Ų14184.3 Ų84.362%0.61842%0.418SS*.THydrogen-bonded Turntrans-93.31.2177.6-64.3-79000113.6F109 A110 S111F109-F113 AromaticContact CD1-CD2 3.85Å; F109-F113 HydrophobicContact CD1-CD2 3.85Å; F109-F113 AromaticContact CD1-CE2 3.86Å; F109-F113 HydrophobicContact CD1-CE2 3.86Å; F109-F113 AromaticContact CD2-CE2 3.86Å; F109-F113 HydrophobicContact CD2-CE2 3.86Å; F109-F113 AromaticContact CE1-CD2 3.63Å; F109-F113 HydrophobicContact CE1-CD2 3.63Å; F109-F113 AromaticContact CE1-CE2 3.42Å; F109-F113 HydrophobicContact CE1-CE2 3.42Å; F109-F113 VanDerWaalsContact CE1-CE2 3.42Å; F109-F113 HydrophobicContact CE1-CZ 4.36Å; F109-F113 HydrophobicContact CE2-CD2 4.38Å; F109-F113 AromaticContact CE2-CE2 3.44Å; F109-F113 HydrophobicContact CE2-CE2 3.44Å; F109-F113 VanDerWaalsContact CE2-CE2 3.44Å; F109-F113 HydrophobicContact CE2-CZ 4.12Å; F109-F113 HydrophobicContact CG-CD2 4.32Å; F109-F113 HydrophobicContact CG-CE2 4.07Å; F109-F113 AromaticContact CZ-CD2 3.93Å; F109-F113 HydrophobicContact CZ-CD2 3.93Å; F109-F113 AromaticContact CZ-CE2 3.2Å; F109-F113 HydrophobicContact CZ-CE2 3.2Å; F109-F113 AromaticContact CZ-CZ 3.84Å; F109-F113 HydrophobicContact CZ-CZ 3.84Å; F109-F113 WeakPolarHBondContact O-CD2 3.23Å; F109-F113 PolarHBondContact O-N 3.26Å; A110-F113 PolarHBondContact O-N 3.25Å; S111-F113 VanDerWaalsContact C-N 3.26Å; S111-F113 PolarHBondContact O-N 3.18Å
114S76.1Confident77.4Confident31 Ų3183.6 Ų83.622%0.21741%0.414CS..SBendtrans-69.9143.9176.675.30000110.5A110 S111 R116 A117 I118A110-S114 PolarHBondContact O-N 2.75Å; A110-S114 VanDerWaalsContact O-N 3.07Å; S111-S114 WeakPolarHBondContact O-CB 3.4Å; S111-S114 PolarHBondContact O-N 3.14Å; S111-S114 VanDerWaalsContact O-N 3.1Å; S111-S114 PolarHBondContact O-OG 3.3Å; S114-R116 PolarHBondContact O-N 3.27Å; S114-A117 PolarHBondContact O-N 3.46Å; S114-A117 WeakPolarHBondContact OG-CB 3.12Å; S114-A117 PolarHBondContact OG-N 3.37Å; S114-A117 VanDerWaalsContact OG-N 3.07Å; S114-I118 PolarHBondContact O-N 3.44Å
115R78.6Confident76.8Confident203 Ų20387.7 Ų87.777%0.76643%0.425SS*.Hα-helixtrans-54.8-37.4173.9-72.8-177.663.7-158.5-1.8111.9A117 I118 D119R115-A117 PolarHBondContact O-N 3.14Å; R115-I118 PolarHBondContact O-N 3.4Å; R115-D119 WeakPolarHBondContact O-CB 3.37Å; R115-D119 PolarHBondContact O-N 2.84Å
116R76.4Confident76.5Confident159 Ų15981.5 Ų81.560%0.641%0.407SS*.Hα-helixtrans-62.5-40.5176.6-65.6-177.7-176.2166.6-1.6112.5S114 D119 A120 T160 E161S114-R116 PolarHBondContact O-N 3.27Å; R116-D119 PolarHBondContact O-N 3.24Å; R116-A120 VanDerWaalsContact O-CB 3.3Å; R116-A120 WeakPolarHBondContact O-CB 3.38Å; R116-A120 PolarHBondContact O-N 3.22Å; R116-T160 WeakPolarHBondContact CB-OG1 3.13Å; R116-E161 IonicContact NH1-OE1 3.77Å
117A74.1Confident76.5Confident0 Ų075.9 Ų75.90%037%0.373CS..Hα-helixtrans-66.6-43.5174.600000112.1S111 S114 R115 D119 A120 I121 F159 T160S111-A117 WeakPolarHBondContact O-CB 3.37Å; S114-A117 PolarHBondContact O-N 3.46Å; S114-A117 WeakPolarHBondContact OG-CB 3.12Å; S114-A117 PolarHBondContact OG-N 3.37Å; S114-A117 VanDerWaalsContact OG-N 3.07Å; R115-A117 PolarHBondContact O-N 3.14Å; A117-D119 VanDerWaalsContact C-N 3.3Å; A117-D119 PolarHBondContact O-N 2.86Å; A117-A120 PolarHBondContact O-N 2.99Å; A117-I121 WeakPolarHBondContact O-CB 3.5Å; A117-I121 WeakPolarHBondContact O-CD1 3.41Å; A117-I121 WeakPolarHBondContact O-CG1 3.5Å; A117-I121 PolarHBondContact O-N 2.75Å; A117-F159 HydrophobicContact CB-CE2 4.13Å; A117-T160 HydrophobicContact CB-CG2 3.47Å; A117-T160 VanDerWaalsContact CB-CG2 3.47Å
118I76.7Confident76.7Confident95 Ų9575 Ų7549%0.48736%0.362SS..Hα-helixtrans-59-46.8176.9-64.5169.1000109.7S114 R115 A120 I121 F122S114-I118 PolarHBondContact O-N 3.44Å; R115-I118 PolarHBondContact O-N 3.4Å; I118-A120 PolarHBondContact O-N 3.25Å; I118-I121 PolarHBondContact O-N 3.01Å; I118-F122 WeakPolarHBondContact O-CB 3.31Å; I118-F122 PolarHBondContact O-N 3.47Å
119D78.3Confident76.9Confident79 Ų7974.7 Ų74.742%0.42236%0.364SS..Hα-helixtrans-62.5-42177.2-67.7-17.9000111.7R115 R116 A117 F122 K123R115-D119 WeakPolarHBondContact O-CB 3.37Å; R115-D119 PolarHBondContact O-N 2.84Å; R116-D119 PolarHBondContact O-N 3.24Å; A117-D119 VanDerWaalsContact C-N 3.3Å; A117-D119 PolarHBondContact O-N 2.86Å; D119-F122 PolarHBondContact O-N 3.39Å; D119-K123 WeakPolarHBondContact O-CB 3.01Å; D119-K123 VanDerWaalsContact O-CG 3.26Å; D119-K123 WeakPolarHBondContact O-CG 2.97Å; D119-K123 PolarHBondContact O-N 2.76Å
120A76.6Confident77.2Confident5 Ų569.1 Ų69.14%0.04134%0.341CS..Hα-helixtrans-67.8-37.2177.100000112.4V41 W44 R116 A117 I118 K123 S124V41-A120 HydrophobicContact CG1-CB 3.97Å; V41-A120 HydrophobicContact CG2-CB 4.25Å; W44-A120 HydrophobicContact CZ3-CB 4.48Å; R116-A120 VanDerWaalsContact O-CB 3.3Å; R116-A120 WeakPolarHBondContact O-CB 3.38Å; R116-A120 PolarHBondContact O-N 3.22Å; A117-A120 PolarHBondContact O-N 2.99Å; I118-A120 PolarHBondContact O-N 3.25Å; A120-K123 PolarHBondContact O-N 2.97Å; A120-S124 VanDerWaalsContact O-CB 3.27Å; A120-S124 WeakPolarHBondContact O-CB 3.42Å; A120-S124 PolarHBondContact O-N 2.93Å; A120-S124 PolarHBondContact O-OG 2.84Å
121I76.3Confident77.5Confident63 Ų6370.9 Ų70.932%0.32334%0.336SS..Hα-helixtrans-64-44.8173-71.2164.8000109.7R40 V41 A117 I118 S124 N125R40-I121 PolarHBondContact NH2-O 2.74Å; V41-I121 HydrophobicContact CG2-CG1 4.37Å; A117-I121 WeakPolarHBondContact O-CB 3.5Å; A117-I121 WeakPolarHBondContact O-CD1 3.41Å; A117-I121 WeakPolarHBondContact O-CG1 3.5Å; A117-I121 PolarHBondContact O-N 2.75Å; I118-I121 PolarHBondContact O-N 3.01Å; I121-S124 WeakPolarHBondContact CA-OG 3.36Å; I121-S124 CarbonylContact O-C 3.47Å; I121-S124 PolarHBondContact O-N 2.88Å; I121-S124 PolarHBondContact O-OG 2.65Å; I121-N125 PolarHBondContact O-N 3.08Å
122F77.1Confident78.2Confident160 Ų16075.8 Ų75.870%0.70235%0.353SS*.Hα-helixtrans-63.2-44.5176.6-174-91.9000111.8I118 D119 S124 N125I118-F122 WeakPolarHBondContact O-CB 3.31Å; I118-F122 PolarHBondContact O-N 3.47Å; D119-F122 PolarHBondContact O-N 3.39Å; F122-S124 VanDerWaalsContact C-N 3.27Å; F122-S124 PolarHBondContact O-N 3.43Å; F122-N125 VanDerWaalsContact O-CB 3.23Å; F122-N125 WeakPolarHBondContact O-CB 3.24Å; F122-N125 PolarHBondContact O-N 2.53Å; F122-N125 VanDerWaalsContact O-N 3.12Å
123K74.7Confident78.9Confident135 Ų13572.4 Ų72.459%0.58734%0.344SS*.Hα-helixtrans-66.7-28.2176.7-73.7176-178.5-179.10113.4W44 D119 A120 N125W44-K123 HydrophobicContact CD2-CB 4.48Å; W44-K123 HydrophobicContact CH2-CB 3.97Å; W44-K123 HydrophobicContact CH2-CD 3.66Å; W44-K123 HydrophobicContact CH2-CG 4.47Å; W44-K123 HydrophobicContact CZ2-CB 3.6Å; W44-K123 HydrophobicContact CZ2-CD 3.83Å; W44-K123 HydrophobicContact CZ2-CG 4.28Å; W44-K123 HydrophobicContact CZ3-CB 4.48Å; W44-K123 PolarHBondContact NE1-O 2.81Å; D119-K123 WeakPolarHBondContact O-CB 3.01Å; D119-K123 VanDerWaalsContact O-CG 3.26Å; D119-K123 WeakPolarHBondContact O-CG 2.97Å; D119-K123 PolarHBondContact O-N 2.76Å; A120-K123 PolarHBondContact O-N 2.97Å; K123-N125 PolarHBondContact O-N 3.17Å
124S72.1Confident79.7Confident0 Ų066.4 Ų66.40%032%0.318CS..THydrogen-bonded Turntrans-88.323.4173.762.70000112.4R40 A120 I121 F122 G126 V127R40-S124 PolarHBondContact NE-O 2.94Å; R40-S124 PolarHBondContact NE-OG 3.43Å; R40-S124 VanDerWaalsContact NE-OG 3.08Å; R40-S124 PolarHBondContact NH2-O 2.81Å; A120-S124 VanDerWaalsContact O-CB 3.27Å; A120-S124 WeakPolarHBondContact O-CB 3.42Å; A120-S124 PolarHBondContact O-N 2.93Å; A120-S124 PolarHBondContact O-OG 2.84Å; I121-S124 WeakPolarHBondContact CA-OG 3.36Å; I121-S124 CarbonylContact O-C 3.47Å; I121-S124 PolarHBondContact O-N 2.88Å; I121-S124 PolarHBondContact O-OG 2.65Å; F122-S124 VanDerWaalsContact C-N 3.27Å; F122-S124 PolarHBondContact O-N 3.43Å; S124-G126 PolarHBondContact O-N 3.4Å; S124-V127 WeakPolarHBondContact O-CB 3.26Å; S124-V127 PolarHBondContact O-N 3.11Å
125N74.1Confident80.2Confident131 Ų13167.3 Ų67.370%0.70132%0.324SS*.THydrogen-bonded Turntrans-58.4133172.5-163.429.7000110.5I121 F122 K123 V127I121-N125 PolarHBondContact O-N 3.08Å; F122-N125 VanDerWaalsContact O-CB 3.23Å; F122-N125 WeakPolarHBondContact O-CB 3.24Å; F122-N125 PolarHBondContact O-N 2.53Å; F122-N125 VanDerWaalsContact O-N 3.12Å; K123-N125 PolarHBondContact O-N 3.17Å; N125-V127 VanDerWaalsContact C-N 3.31Å
126G75.5Confident80.8Confident33 Ų3360.8 Ų60.834%0.3430%0.299SS..THydrogen-bonded Turntrans85.4-11.9-171.200000115.2S124S124-G126 PolarHBondContact O-N 3.4Å
127V80.2Confident81.7Confident6 Ų653.3 Ų53.34%0.03627%0.271CS..  trans-89.4114.1173.1-175.40000109.1R40 R43 W44 Y81 S124 N125 A185R40-V127 WeakPolarHBondContact CD-O 3.41Å; R40-V127 HydrophobicContact CG-CB 4.28Å; R40-V127 HydrophobicContact CG-CG1 4.3Å; R40-V127 VanDerWaalsContact CG-O 3.25Å; R40-V127 WeakPolarHBondContact CG-O 3.38Å; R40-V127 PolarHBondContact NE-O 2.54Å; R43-V127 HydrophobicContact CB-CG1 3.55Å; W44-V127 HydrophobicContact CB-CG2 4.34Å; Y81-V127 HydrophobicContact CE1-CG1 3.8Å; S124-V127 WeakPolarHBondContact O-CB 3.26Å; S124-V127 PolarHBondContact O-N 3.11Å; N125-V127 VanDerWaalsContact C-N 3.31Å; V127-A185 HydrophobicContact CB-CB 4.43Å; V127-A185 HydrophobicContact CG2-CB 3.88Å
128C81.6Confident82.7Confident11 Ų1153.3 Ų53.37%0.07427%0.271CS..  trans-78154.9173.9-23.50000110R43 C188 C192R43-C128 WeakPolarHBondContact CD-O 3.46Å; R43-C128 PolarHBondContact NH1-O 2.83Å; C128-C188 HydrophobicContact CB-CB 4.37Å; C128-C188 WeakPolarHBondContact CB-SG 3.49Å; C128-C188 WeakPolarHBondContact SG-CA 3.26Å; C128-C188 WeakPolarHBondContact SG-CB 3.41Å; C128-C188 CovalentContact SG-SG 2.03Å; C128-C188 PolarHBondContact SG-SG 3.42Å; C128-C192 HydrophobicContact CB-CB 3.52Å
129G84.5Confident83.6Confident16 Ų1648.8 Ų48.817%0.16525%0.248CC..  trans-146.1167.8172.700000110.6G38G38-G129 CarbonylContact O-C 3.55Å; G38-G129 VanDerWaalsContact O-CA 3.24Å; G38-G129 WeakPolarHBondContact O-CA 3.23Å
130N86.7Confident84.5Confident21 Ų2145 Ų4511%0.11223%0.228CC..  trans-131178.5174.566.244.5000110R36 G38 E75 R132R36-N130 VanDerWaalsContact CZ-O 3.31Å; R36-N130 PolarHBondContact NH1-O 2.85Å; R36-N130 PolarHBondContact NH2-O 3.39Å; G38-N130 CarbonylContact C-O 3.47Å; G38-N130 WeakPolarHBondContact CA-OD1 3.46Å; G38-N130 PolarHBondContact O-N 2.89Å; E75-N130 PolarHBondContact OE1-ND2 3.14Å; N130-R132 WeakPolarHBondContact OD1-CB 3.37Å; N130-R132 PolarHBondContact OD1-N 3.44Å
131Y84.2Confident85.5Confident93 Ų9344.8 Ų44.837%0.36523%0.226SC..  trans-101.812.6179.2-62.2-87.1000113.8R36 P194 T195 P197R36-Y131 VanDerWaalsContact NH1-C 3.26Å; Y131-P194 HydrophobicContact CE2-CB 4.19Å; Y131-T195 WeakPolarHBondContact CD2-O 3.46Å; Y131-T195 WeakPolarHBondContact CE2-O 3.43Å; Y131-P197 HydrophobicContact CE1-CB 4.06Å; Y131-P197 HydrophobicContact CE2-CB 4.49Å
132R87.9Confident86.6Confident117 Ų11741.8 Ų41.844%0.44221%0.211SC..  trans-72.4139.8179.9-58.7177.170.6-165.72.2111.5R36 E71 E75 N130R36-R132 WeakPolarHBondContact CD-O 3.2Å; R36-R132 PolarHBondContact NH1-O 3.18Å; E71-R132 HydrophobicContact CB-CB 4.29Å; E75-R132 IonicContact OE1-NH1 2.8Å; E75-R132 PolarHBondContact OE1-NH1 3.27Å; E75-R132 IonicContact OE2-NH1 3.34Å; N130-R132 WeakPolarHBondContact OD1-CB 3.37Å; N130-R132 PolarHBondContact OD1-N 3.44Å
133G89.4Confident87.6Confident22 Ų2234.2 Ų34.223%0.22718%0.177CC..SBendtrans90.3179.4-175.800000114E69 P135E69-G133 WeakPolarHBondContact OE1-CA 3.39Å; G133-P135 VanDerWaalsContact O-CD 3.31Å; G133-P135 WeakPolarHBondContact O-CD 2.94Å
134D91.7Very high88.8Confident15 Ų1527.8 Ų27.88%0.0815%0.15CC..  trans-66.4113.1-170.9-170.2-28.2000110.8R35 R36 E69 K92 R102 Y136 Q137R35-D134 PolarHBondContact NH1-O 3.32Å; R36-D134 WeakPolarHBondContact CD-O 3.4Å; E69-D134 WeakPolarHBondContact OE1-CB 3.39Å; E69-D134 PolarHBondContact OE1-N 3.34Å; K92-D134 IonicContact NZ-OD2 2.84Å; R102-D134 IonicContact CZ-OD2 3.35Å; R102-D134 VanDerWaalsContact CZ-OD2 3.23Å; R102-D134 IonicContact NH1-OD2 3.96Å; R102-D134 PolarHBondContact NH1-OD2 2.75Å; R102-D134 IonicContact NH2-OD1 2.76Å; R102-D134 PolarHBondContact NH2-OD1 2.89Å; R102-D134 IonicContact NH2-OD2 3.24Å; R102-D134 PolarHBondContact NH2-OD2 3.35Å; D134-Y136 PolarHBondContact O-N 3.48Å; D134-Y136 VanDerWaalsContact O-N 3.17Å; D134-Y136 WeakPolarHBondContact OD1-CA 3.49Å; D134-Y136 WeakPolarHBondContact OD1-CB 3.47Å; D134-Y136 PolarHBondContact OD1-N 2.87Å; D134-Q137 HydrophobicContact CB-CB 4.22Å; D134-Q137 PolarHBondContact OD1-N 2.79Å
135P87.6Confident90Very high50 Ų5029.1 Ų29.133%0.32516%0.157SC..SBendtrans-78.89.1-179.435.2-36.5000112.6R35 L108 G133R35-P135 PolarHBondContact NH2-O 3.24Å; L108-P135 VanDerWaalsContact CD1-O 3.31Å; L108-P135 WeakPolarHBondContact CD1-O 3.24Å; L108-P135 HydrophobicContact CD2-CB 4.24Å; L108-P135 WeakPolarHBondContact CD2-O 3.11Å; G133-P135 VanDerWaalsContact O-CD 3.31Å; G133-P135 WeakPolarHBondContact O-CD 2.94Å
136Y92.2Very high91.1Very high66 Ų6628.6 Ų28.626%0.25915%0.148SC..SBendtrans-120.8-19.9-179.1-55.2-65.1000114R102 V103 K105 L108 D134R102-Y136 CarbonylContact C-O 3.55Å; R102-Y136 VanDerWaalsContact CA-O 3.23Å; R102-Y136 WeakPolarHBondContact CA-O 2.95Å; V103-Y136 HydrophobicContact CG2-CD1 4.49Å; V103-Y136 WeakPolarHBondContact CG2-O 3.34Å; V103-Y136 PolarHBondContact N-O 3.09Å; V103-Y136 WeakPolarHBondContact O-CB 3.48Å; V103-Y136 VanDerWaalsContact O-CD1 3.26Å; V103-Y136 WeakPolarHBondContact O-CD1 3.37Å; K105-Y136 HydrophobicContact CG-CE1 4.02Å; L108-Y136 HydrophobicContact CB-CE1 4.47Å; L108-Y136 HydrophobicContact CD2-CD1 4.01Å; L108-Y136 HydrophobicContact CD2-CE1 3.62Å; D134-Y136 PolarHBondContact O-N 3.48Å; D134-Y136 VanDerWaalsContact O-N 3.17Å; D134-Y136 WeakPolarHBondContact OD1-CA 3.49Å; D134-Y136 WeakPolarHBondContact OD1-CB 3.47Å; D134-Y136 PolarHBondContact OD1-N 2.87Å
137Q94.5Very high92.1Very high1 Ų131.4 Ų31.41%0.00516%0.155CC..BIsolated β-bridgetrans-66.5140.5-176.9-17053.759.900111.6R35 P68 Y95 K101 D134R35-Q137 WeakPolarHBondContact CD-O 3.47Å; R35-Q137 WeakPolarHBondContact CG-O 3.25Å; R35-Q137 PolarHBondContact NE-O 3.38Å; P68-Q137 HydrophobicContact CB-CG 4.27Å; P68-Q137 HydrophobicContact CG-CG 4.21Å; Y95-Q137 HydrophobicContact CD1-CG 3.65Å; Y95-Q137 HydrophobicContact CE1-CG 3.99Å; Y95-Q137 HydrophobicContact CG-CG 4.4Å; K101-Q137 PolarHBondContact O-NE2 3.32Å; K101-Q137 VanDerWaalsContact O-NE2 3.17Å; D134-Q137 HydrophobicContact CB-CB 4.22Å; D134-Q137 PolarHBondContact OD1-N 2.79Å
138C95Very high92.9Very high0 Ų031.1 Ų31.10%015%0.154CC..  trans-102.2153.4165.7-740000110.6K101 Q156K101-C138 HydrophobicContact CB-CB 4.45Å; K101-C138 VanDerWaalsContact O-CB 3.24Å; K101-C138 WeakPolarHBondContact O-CB 3.45Å; K101-C138 PolarHBondContact O-N 3.1Å; C138-Q156 HydrophobicContact CB-CB 3.88Å; C138-Q156 WeakPolarHBondContact CB-O 3.39Å
139G96.1Very high93.7Very high0 Ų034.5 Ų34.50%017%0.171CC..  trans-97.6-164176.100000113.1F33 Q156F33-G139 CarbonylContact O-C 3.47Å; F33-G139 WeakPolarHBondContact O-CA 3.47Å; G139-Q156 PolarHBondContact O-N 3.34Å
140G97.1Very high94.3Very high1 Ų136.8 Ų36.81%0.0118%0.178CC..EExtended strand (participates in β ladder)trans-175.7178.7-179.500000112.5Y32 F33 F154Y32-G140 WeakPolarHBondContact CD2-O 3.45Å; F33-G140 WeakPolarHBondContact CA-O 3.48Å; F33-G140 PolarHBondContact N-O 2.92Å; F33-G140 PolarHBondContact O-N 3.46Å; G140-F154 CarbonylContact C-O 3.48Å; G140-F154 WeakPolarHBondContact CA-O 3.31Å
141A98.1Very high94.8Very high0 Ų039.8 Ų39.80%019%0.194CC..EExtended strand (participates in β ladder)trans-144.1137.1175.200000109.2Y32 Y152 F154 P163 I168Y32-A141 HydrophobicContact CD2-CB 3.89Å; Y32-A141 HydrophobicContact CE2-CB 4.37Å; A141-Y152 HydrophobicContact CB-CE1 4.24Å; A141-F154 HydrophobicContact CB-CB 4.37Å; A141-F154 HydrophobicContact CB-CD1 4.29Å; A141-F154 PolarHBondContact N-O 2.96Å; A141-F154 PolarHBondContact O-N 3.48Å; A141-P163 HydrophobicContact CB-CB 3.97Å; A141-P163 HydrophobicContact CB-CG 3.83Å; A141-I168 HydrophobicContact CB-CD1 4.37Å
142F98.5Very high95.5Very high0 Ų036.9 Ų36.90%018%0.183CC..EExtended strand (participates in β ladder)trans-135.3137.2-180-56-86.9000109.8M1 L30 V31 F33 L98 V144 M150 Y152 E153 R155M1-F142 HydrophobicContact CE-CB 3.56Å; M1-F142 HydrophobicContact CE-CD1 4.4Å; M1-F142 HydrophobicContact CE-CD2 3.97Å; M1-F142 HydrophobicContact CE-CG 3.72Å; L30-F142 WeakPolarHBondContact CA-O 3.35Å; V31-F142 PolarHBondContact N-O 3.08Å; V31-F142 PolarHBondContact O-N 3.15Å; F33-F142 AromaticContact CD2-CD2 3.59Å; F33-F142 HydrophobicContact CD2-CD2 3.59Å; F33-F142 AromaticContact CD2-CE2 3.66Å; F33-F142 HydrophobicContact CD2-CE2 3.66Å; F33-F142 AromaticContact CE2-CD2 3.66Å; F33-F142 HydrophobicContact CE2-CD2 3.66Å; F33-F142 AromaticContact CE2-CE2 3.91Å; F33-F142 HydrophobicContact CE2-CE2 3.91Å; L98-F142 HydrophobicContact CB-CZ 4.43Å; L98-F142 HydrophobicContact CD1-CE2 4.32Å; F142-V144 HydrophobicContact CB-CG2 4.16Å; F142-M150 HydrophobicContact CD1-CE 3.97Å; F142-M150 HydrophobicContact CD1-SD 3.95Å; F142-M150 HydrophobicContact CE1-CE 4.12Å; F142-M150 HydrophobicContact CE1-SD 4.26Å; F142-Y152 WeakPolarHBondContact CA-O 3.49Å; F142-E153 HydrophobicContact CD1-CB 3.77Å; F142-E153 HydrophobicContact CE1-CB 3.89Å; F142-R155 HydrophobicContact CE1-CG 4.47Å; F142-R155 HydrophobicContact CZ-CG 4.08Å
143V98.6Very high96Very high0 Ų036.5 Ų36.50%019%0.186CC..EExtended strand (participates in β ladder)trans-105.2125.4164.3-178.20000107.1T28 C29 L30 M150 L151 Y152 I168 A171T28-V143 HydrophobicContact CG2-CG1 3.57Å; C29-V143 WeakPolarHBondContact O-CA 3.2Å; L30-V143 HydrophobicContact CD1-CG2 4.02Å; V143-M150 CarbonylContact O-C 3.48Å; V143-M150 WeakPolarHBondContact O-CA 3.25Å; V143-L151 HydrophobicContact CB-CB 4.32Å; V143-L151 HydrophobicContact CG1-CB 4.15Å; V143-L151 HydrophobicContact CG1-CD1 4.21Å; V143-L151 PolarHBondContact O-N 3.17Å; V143-Y152 HydrophobicContact CG2-CD1 4.37Å; V143-Y152 HydrophobicContact CG2-CG 4.5Å; V143-Y152 PolarHBondContact N-O 3.25Å; V143-Y152 PolarHBondContact O-N 3.43Å; V143-I168 HydrophobicContact CG2-CG2 4.19Å; V143-A171 HydrophobicContact CB-CB 4.08Å; V143-A171 HydrophobicContact CG1-CB 4.14Å; V143-A171 HydrophobicContact CG2-CB 4.09Å
144V98.6Very high96.3Very high0 Ų037 Ų370%018%0.182CC..EExtended strand (participates in β ladder)trans-123.2130.4-171.5-169.40000109M1 W24 T28 C29 V31 F142 N149M1-V144 HydrophobicContact CB-CB 4.45Å; M1-V144 HydrophobicContact CB-CG1 3.58Å; M1-V144 HydrophobicContact CB-CG2 3.92Å; M1-V144 HydrophobicContact CE-CG2 3.46Å; M1-V144 VanDerWaalsContact CE-CG2 3.46Å; M1-V144 HydrophobicContact CG-CG1 4.15Å; M1-V144 HydrophobicContact CG-CG2 4Å; W24-V144 HydrophobicContact CB-CB 4.37Å; W24-V144 HydrophobicContact CB-CG1 4.16Å; W24-V144 HydrophobicContact CD2-CB 4.43Å; W24-V144 HydrophobicContact CD2-CG1 3.76Å; W24-V144 HydrophobicContact CE3-CB 4.42Å; W24-V144 HydrophobicContact CE3-CG1 4.14Å; W24-V144 HydrophobicContact CG-CB 4.43Å; W24-V144 HydrophobicContact CG-CG1 3.77Å; T28-V144 CarbonylContact C-O 3.56Å; T28-V144 VanDerWaalsContact CA-O 3.27Å; T28-V144 WeakPolarHBondContact CA-O 3.24Å; C29-V144 PolarHBondContact N-O 3Å; C29-V144 PolarHBondContact O-N 2.95Å; V31-V144 HydrophobicContact CG2-CG2 4.36Å; F142-V144 HydrophobicContact CB-CG2 4.16Å; V144-N149 VanDerWaalsContact CA-O 3.28Å; V144-N149 WeakPolarHBondContact CA-O 3.17Å
145D97.9Very high96.6Very high28 Ų2839.7 Ų39.715%0.1519%0.191CC..  trans-81175.8173.274.311.3000112.2W24 D147 G148 N149 L151W24-D145 WeakPolarHBondContact CB-O 3.31Å; D145-D147 PolarHBondContact O-N 2.6Å; D145-D147 VanDerWaalsContact O-N 3.1Å; D145-D147 WeakPolarHBondContact OD1-CA 3.14Å; D145-D147 PolarHBondContact OD1-N 2.78Å; D145-G148 PolarHBondContact O-N 3.47Å; D145-G148 PolarHBondContact OD1-N 2.59Å; D145-N149 PolarHBondContact N-O 3.48Å; D145-N149 WeakPolarHBondContact OD1-CB 3.02Å; D145-N149 PolarHBondContact OD1-N 3.43Å; D145-N149 PolarHBondContact OD1-ND2 3.38Å; D145-N149 WeakPolarHBondContact OD2-CB 3.34Å; D145-N149 PolarHBondContact OD2-ND2 3.07Å; D145-L151 HydrophobicContact CB-CD1 4.1Å; D145-L151 HydrophobicContact CB-CD2 4.31Å; D145-L151 HydrophobicContact CB-CG 4.2Å
146K97Very high96.8Very high121 Ų12137.6 Ų37.653%0.52618%0.177SC..THydrogen-bonded Turntrans-60.4-23-178.368.7175.4-176.360.40115W24 G148W24-K146 VanDerWaalsContact O-CA 3.24Å; W24-K146 WeakPolarHBondContact O-CA 3.21Å; K146-G148 VanDerWaalsContact C-N 3.33Å
147D96.6Very high96.5Very high91 Ų9138.5 Ų38.549%0.48719%0.186SC..THydrogen-bonded Turntrans-953.7-178.3-56.8-50000111.2N2 D145N2-D147 PolarHBondContact ND2-O 3.15Å; N2-D147 PolarHBondContact OD1-O 2.94Å; D145-D147 PolarHBondContact O-N 2.6Å; D145-D147 VanDerWaalsContact O-N 3.1Å; D145-D147 WeakPolarHBondContact OD1-CA 3.14Å; D145-D147 PolarHBondContact OD1-N 2.78Å
148G96.9Very high96.1Very high1 Ų139.6 Ų39.61%0.0119%0.192CC..SBendtrans81.612.4177.200000114.4M1 N2 D145 K146M1-G148 WeakPolarHBondContact CB-O 3.47Å; M1-G148 PolarHBondContact N-O 2.78Å; N2-G148 WeakPolarHBondContact OD1-CA 3.45Å; D145-G148 PolarHBondContact O-N 3.47Å; D145-G148 PolarHBondContact OD1-N 2.59Å; K146-G148 VanDerWaalsContact C-N 3.33Å
149N97.8Very high95.4Very high82 Ų8240 Ų4044%0.43919%0.194SC..  trans-76.3143.1175-51.3-53.8000110.1V144 D145 L151V144-N149 VanDerWaalsContact CA-O 3.28Å; V144-N149 WeakPolarHBondContact CA-O 3.17Å; D145-N149 PolarHBondContact N-O 3.48Å; D145-N149 WeakPolarHBondContact OD1-CB 3.02Å; D145-N149 PolarHBondContact OD1-N 3.43Å; D145-N149 PolarHBondContact OD1-ND2 3.38Å; D145-N149 WeakPolarHBondContact OD2-CB 3.34Å; D145-N149 PolarHBondContact OD2-ND2 3.07Å; N149-L151 PolarHBondContact O-N 3.31Å
150M97.1Very high94.6Very high63 Ų6340.6 Ų40.631%0.3120%0.198SC..EExtended strand (participates in β ladder)trans-86.2111.1176.5-65.1178.1175.300109.1M1 L98 F142 V143 E153M1-M150 HydrophobicContact CB-CE 4.42Å; M1-M150 HydrophobicContact CE-CE 4.32Å; M1-M150 HydrophobicContact SD-CE 4.34Å; L98-M150 HydrophobicContact CD2-CE 4.01Å; F142-M150 HydrophobicContact CD1-CE 3.97Å; F142-M150 HydrophobicContact CD1-SD 3.95Å; F142-M150 HydrophobicContact CE1-CE 4.12Å; F142-M150 HydrophobicContact CE1-SD 4.26Å; V143-M150 CarbonylContact O-C 3.48Å; V143-M150 WeakPolarHBondContact O-CA 3.25Å; M150-E153 HydrophobicContact SD-CB 4.35Å
151L98.1Very high94Very high85 Ų8542.9 Ų42.945%0.44521%0.208SC..EExtended strand (participates in β ladder)trans-80.6-26.9172.7-56.7-178.1000111.6T28 V143 D145 N149 A171T28-L151 HydrophobicContact CG2-CD1 4.24Å; V143-L151 HydrophobicContact CB-CB 4.32Å; V143-L151 HydrophobicContact CG1-CB 4.15Å; V143-L151 HydrophobicContact CG1-CD1 4.21Å; V143-L151 PolarHBondContact O-N 3.17Å; D145-L151 HydrophobicContact CB-CD1 4.1Å; D145-L151 HydrophobicContact CB-CD2 4.31Å; D145-L151 HydrophobicContact CB-CG 4.2Å; N149-L151 PolarHBondContact O-N 3.31Å; L151-A171 HydrophobicContact CB-CB 4.19Å
152Y98.5Very high93.5Very high32 Ų3244.7 Ų44.713%0.12522%0.223CC..EExtended strand (participates in β ladder)trans-145.3142.4173.5174.9-99.4000109A141 F142 V143 F154 D164 A167 I168A141-Y152 HydrophobicContact CB-CE1 4.24Å; F142-Y152 WeakPolarHBondContact CA-O 3.49Å; V143-Y152 HydrophobicContact CG2-CD1 4.37Å; V143-Y152 HydrophobicContact CG2-CG 4.5Å; V143-Y152 PolarHBondContact N-O 3.25Å; V143-Y152 PolarHBondContact O-N 3.43Å; Y152-F154 HydrophobicContact CE1-CB 3.61Å; Y152-F154 WeakPolarHBondContact OH-CB 3.36Å; Y152-D164 PolarHBondContact OH-N 3.1Å; Y152-A167 HydrophobicContact CD2-CB 3.9Å; Y152-A167 HydrophobicContact CE2-CB 3.54Å; Y152-I168 HydrophobicContact CD1-CD1 4.49Å; Y152-I168 HydrophobicContact CD1-CG1 3.69Å; Y152-I168 HydrophobicContact CE1-CD1 3.93Å; Y152-I168 HydrophobicContact CE1-CG1 3.45Å; Y152-I168 VanDerWaalsContact CE1-CG1 3.45Å; Y152-I168 HydrophobicContact CE2-CG1 4.49Å; Y152-I168 HydrophobicContact CG-CG1 4.29Å
153E97.9Very high93.2Very high108 Ų10845.2 Ų45.251%0.50523%0.226SC..EExtended strand (participates in β ladder)trans-138.3136.5171.854.6168.7-155.100111.2F142 M150 R155F142-E153 HydrophobicContact CD1-CB 3.77Å; F142-E153 HydrophobicContact CE1-CB 3.89Å; M150-E153 HydrophobicContact SD-CB 4.35Å; E153-R155 IonicContact OE1-NH1 2.79Å; E153-R155 IonicContact OE2-CZ 2.95Å; E153-R155 IonicContact OE2-NH1 2.85Å; E153-R155 PolarHBondContact OE2-NH1 2.94Å; E153-R155 IonicContact OE2-NH2 3.15Å; E153-R155 PolarHBondContact OE2-NH2 3.41Å
154F97.6Very high92.9Very high33 Ų3349.3 Ų49.315%0.14525%0.248CC..EExtended strand (participates in β ladder)trans-141.5132.8172.9169.3-103.6000108.9G140 A141 Y152 Q156 E161 A162 P163G140-F154 CarbonylContact C-O 3.48Å; G140-F154 WeakPolarHBondContact CA-O 3.31Å; A141-F154 HydrophobicContact CB-CB 4.37Å; A141-F154 HydrophobicContact CB-CD1 4.29Å; A141-F154 PolarHBondContact N-O 2.96Å; A141-F154 PolarHBondContact O-N 3.48Å; Y152-F154 HydrophobicContact CE1-CB 3.61Å; Y152-F154 WeakPolarHBondContact OH-CB 3.36Å; F154-Q156 HydrophobicContact CE1-CG 3.6Å; F154-Q156 HydrophobicContact CZ-CG 3.74Å; F154-E161 HydrophobicContact CE2-CB 4.37Å; F154-E161 HydrophobicContact CZ-CB 3.9Å; F154-A162 VanDerWaalsContact CZ-C 3.43Å; F154-A162 WeakPolarHBondContact CZ-O 3.41Å; F154-P163 HydrophobicContact CD1-CB 3.86Å; F154-P163 HydrophobicContact CD1-CG 3.68Å; F154-P163 HydrophobicContact CE1-CB 4.26Å; F154-P163 HydrophobicContact CE1-CG 3.79Å; F154-P163 HydrophobicContact CG-CB 4.26Å
155R96.5Very high92.7Very high72 Ų7250.1 Ų50.127%0.27225%0.252SS..EExtended strand (participates in β ladder)trans-130.2129.8174.9-63.4172.1-173.481.42.9106.5L98 F142 E153 D157L98-R155 PolarHBondContact O-NE 2.03Å; L98-R155 PolarHBondContact O-NH2 3Å; F142-R155 HydrophobicContact CE1-CG 4.47Å; F142-R155 HydrophobicContact CZ-CG 4.08Å; E153-R155 IonicContact OE1-NH1 2.79Å; E153-R155 IonicContact OE2-CZ 2.95Å; E153-R155 IonicContact OE2-NH1 2.85Å; E153-R155 PolarHBondContact OE2-NH1 2.94Å; E153-R155 IonicContact OE2-NH2 3.15Å; E153-R155 PolarHBondContact OE2-NH2 3.41Å; R155-D157 PolarHBondContact O-N 3.05Å
156Q92.7Very high92.5Very high6 Ų652.8 Ų52.83%0.02827%0.271CS..  trans-69126.6177-77.2-173.6-53.900110.3C138 G139 F154 D158 E161C138-Q156 HydrophobicContact CB-CB 3.88Å; C138-Q156 WeakPolarHBondContact CB-O 3.39Å; G139-Q156 PolarHBondContact O-N 3.34Å; F154-Q156 HydrophobicContact CE1-CG 3.6Å; F154-Q156 HydrophobicContact CZ-CG 3.74Å; Q156-D158 WeakPolarHBondContact CB-O 3.27Å; Q156-E161 HydrophobicContact CG-CB 4.46Å; Q156-E161 PolarHBondContact NE2-O 3.03Å
157D86.1Confident92.5Very high85 Ų8548.4 Ų48.446%0.45526%0.257SS..SBendtrans-76.9-33.5167-79.8-12.3000111.4K101 R155 E161K101-D157 WeakPolarHBondContact CE-OD1 3.12Å; K101-D157 VanDerWaalsContact NZ-CG 3.34Å; K101-D157 IonicContact NZ-OD1 2.65Å; K101-D157 PolarHBondContact NZ-OD1 3.4Å; K101-D157 IonicContact NZ-OD2 3.62Å; R155-D157 PolarHBondContact O-N 3.05Å; D157-E161 WeakPolarHBondContact CB-OE2 2.9Å; D157-E161 PolarHBondContact N-OE2 3.31Å
158D85.1Confident92.5Very high24 Ų2444 Ų4413%0.12823%0.234CC..SBendtrans-142173.2170.470.452.6000111.8Q156 T160 E161Q156-D158 WeakPolarHBondContact CB-O 3.27Å; D158-T160 PolarHBondContact O-N 3.19Å; D158-T160 VanDerWaalsContact O-N 3.15Å; D158-T160 WeakPolarHBondContact OD1-CA 3.3Å; D158-T160 VanDerWaalsContact OD1-CB 3.25Å; D158-T160 WeakPolarHBondContact OD1-CB 3.19Å; D158-T160 PolarHBondContact OD1-N 3.08Å; D158-T160 PolarHBondContact OD1-OG1 2.74Å; D158-E161 PolarHBondContact O-N 2.77Å; D158-E161 PolarHBondContact OD1-N 3.38Å
159F80Confident92.5Very high8 Ų844.1 Ų44.14%0.03523%0.234CC..THydrogen-bonded Turntrans-72.5-4.3-174.154.3-102.8000115.2V41 L108 S111 F112 A117V41-F159 WeakPolarHBondContact CG1-O 3.47Å; L108-F159 HydrophobicContact CD1-CD1 4.14Å; L108-F159 HydrophobicContact CD1-CE1 3.67Å; S111-F159 VanDerWaalsContact C-CZ 3.49Å; F112-F159 HydrophobicContact CB-CZ 4.48Å; F112-F159 HydrophobicContact CD1-CE2 4.32Å; F112-F159 AromaticContact CD1-CZ 3.97Å; F112-F159 HydrophobicContact CD1-CZ 3.97Å; F112-F159 HydrophobicContact CD2-CZ 4.17Å; F112-F159 HydrophobicContact CE1-CE2 4.48Å; F112-F159 HydrophobicContact CE1-CZ 4.22Å; F112-F159 HydrophobicContact CE2-CZ 4.42Å; F112-F159 AromaticContact CG-CZ 3.93Å; F112-F159 HydrophobicContact CG-CZ 3.93Å; F112-F159 HydrophobicContact CZ-CZ 4.44Å; A117-F159 HydrophobicContact CB-CE2 4.13Å
160T80.1Confident92.5Very high13 Ų1348.9 Ų48.98%0.0825%0.251CS..THydrogen-bonded Turntrans-96.7-14.5-177.476.30000112.9H45 R116 A117 D158H45-T160 PolarHBondContact CE1-O 3Å; R116-T160 WeakPolarHBondContact CB-OG1 3.13Å; A117-T160 HydrophobicContact CB-CG2 3.47Å; A117-T160 VanDerWaalsContact CB-CG2 3.47Å; D158-T160 PolarHBondContact O-N 3.19Å; D158-T160 VanDerWaalsContact O-N 3.15Å; D158-T160 WeakPolarHBondContact OD1-CA 3.3Å; D158-T160 VanDerWaalsContact OD1-CB 3.25Å; D158-T160 WeakPolarHBondContact OD1-CB 3.19Å; D158-T160 PolarHBondContact OD1-N 3.08Å; D158-T160 PolarHBondContact OD1-OG1 2.74Å
161E84.2Confident92.5Very high48 Ų4847.1 Ų47.122%0.22425%0.247CC..  trans-78.4137.7-178.9-62.3-169.8153.100111.8H45 R116 F154 Q156 D157 D158H45-E161 VanDerWaalsContact CE1-C 3.45Å; H45-E161 PolarHBondContact CE1-O 2.91Å; H45-E161 PolarHBondContact ND1-O 3.3Å; R116-E161 IonicContact NH1-OE1 3.77Å; F154-E161 HydrophobicContact CE2-CB 4.37Å; F154-E161 HydrophobicContact CZ-CB 3.9Å; Q156-E161 HydrophobicContact CG-CB 4.46Å; Q156-E161 PolarHBondContact NE2-O 3.03Å; D157-E161 WeakPolarHBondContact CB-OE2 2.9Å; D157-E161 PolarHBondContact N-OE2 3.31Å; D158-E161 PolarHBondContact O-N 2.77Å; D158-E161 PolarHBondContact OD1-N 3.38Å
162A87.1Confident92.5Very high39 Ų3943.7 Ų43.732%0.32223%0.23SC..  trans-111.2151.2178.500000110.6M48 F154M48-A162 HydrophobicContact CE-CB 4.11Å; F154-A162 VanDerWaalsContact CZ-C 3.43Å; F154-A162 WeakPolarHBondContact CZ-O 3.41Å
163P92.2Very high92.4Very high10 Ų1044.7 Ų44.77%0.06525%0.25CC..  trans-61.2149.5169.2-15.727.4000112Y32 V49 A141 F154 I165 I168Y32-P163 HydrophobicContact CE2-CG 3.86Å; V49-P163 HydrophobicContact CG2-CG 4.29Å; A141-P163 HydrophobicContact CB-CB 3.97Å; A141-P163 HydrophobicContact CB-CG 3.83Å; F154-P163 HydrophobicContact CD1-CB 3.86Å; F154-P163 HydrophobicContact CD1-CG 3.68Å; F154-P163 HydrophobicContact CE1-CB 4.26Å; F154-P163 HydrophobicContact CE1-CG 3.79Å; F154-P163 HydrophobicContact CG-CB 4.26Å; P163-I165 PolarHBondContact O-N 3.47Å; P163-I168 HydrophobicContact CB-CD1 3.6Å
164D93.7Very high92.2Very high87 Ų8740.1 Ų40.147%0.46523%0.228SC..  trans-77.9102.3174.2-177.1-26.8000109.5Y152 P166 A167 I168Y152-D164 PolarHBondContact OH-N 3.1Å; D164-P166 WeakPolarHBondContact OD1-CD 3.48Å; D164-A167 HydrophobicContact CB-CB 3.83Å; D164-A167 PolarHBondContact O-N 2.79Å; D164-A167 PolarHBondContact OD1-N 3.3Å; D164-I168 WeakPolarHBondContact O-CG1 3.34Å; D164-I168 PolarHBondContact O-N 3.24Å
165I94.1Very high91.9Very high16 Ų1645.3 Ų45.38%0.08226%0.258CS..Hα-helixtrans-61.2-50.7-177.3-60.3-62.7000112.1V49 L52 P163 A167 I168 C169 V180V49-I165 HydrophobicContact CG2-CD1 3.94Å; L52-I165 HydrophobicContact CD1-CD1 4.25Å; L52-I165 HydrophobicContact CD1-CG2 4.25Å; L52-I165 HydrophobicContact CD2-CG2 3.87Å; L52-I165 HydrophobicContact CG-CG2 4.48Å; P163-I165 PolarHBondContact O-N 3.47Å; I165-A167 VanDerWaalsContact C-N 3.26Å; I165-A167 PolarHBondContact O-N 2.88Å; I165-I168 HydrophobicContact CD1-CD1 4.5Å; I165-I168 PolarHBondContact O-N 3.47Å; I165-I168 VanDerWaalsContact O-N 3.14Å; I165-C169 PolarHBondContact O-N 3.31Å; I165-C169 PolarHBondContact O-SG 3.07Å; I165-V180 HydrophobicContact CG2-CG1 3.89Å
166P93.8Very high91.2Very high85 Ų8545.8 Ų45.855%0.55227%0.27SS*.Hα-helixtrans-50.5-42.3171.9-29.332.8000114.4D164 C169 K170D164-P166 WeakPolarHBondContact OD1-CD 3.48Å; P166-C169 PolarHBondContact O-N 3.1Å; P166-K170 WeakPolarHBondContact O-CB 3.46Å; P166-K170 PolarHBondContact O-N 3.04Å
167A96.3Very high90.4Very high28 Ų2847.3 Ų47.323%0.23128%0.281CS..Hα-helixtrans-67.4-40.3178.200000112.6Y152 D164 I165 K170 A171Y152-A167 HydrophobicContact CD2-CB 3.9Å; Y152-A167 HydrophobicContact CE2-CB 3.54Å; D164-A167 HydrophobicContact CB-CB 3.83Å; D164-A167 PolarHBondContact O-N 2.79Å; D164-A167 PolarHBondContact OD1-N 3.3Å; I165-A167 VanDerWaalsContact C-N 3.26Å; I165-A167 PolarHBondContact O-N 2.88Å; A167-K170 PolarHBondContact O-N 3.44Å; A167-A171 WeakPolarHBondContact O-CB 3.31Å; A167-A171 PolarHBondContact O-N 3.06Å
168I97.7Very high89.7Confident0 Ų049.3 Ų49.30%030%0.301CS..Hα-helixtrans-60.9-47173.2-69.2169.1000110.4L30 L52 A141 V143 Y152 P163 D164 I165 K170 A171 C172L30-I168 HydrophobicContact CD1-CG2 4.19Å; L30-I168 HydrophobicContact CD2-CG2 4.29Å; L52-I168 HydrophobicContact CD1-CB 4.34Å; L52-I168 HydrophobicContact CD1-CG2 3.69Å; A141-I168 HydrophobicContact CB-CD1 4.37Å; V143-I168 HydrophobicContact CG2-CG2 4.19Å; Y152-I168 HydrophobicContact CD1-CD1 4.49Å; Y152-I168 HydrophobicContact CD1-CG1 3.69Å; Y152-I168 HydrophobicContact CE1-CD1 3.93Å; Y152-I168 HydrophobicContact CE1-CG1 3.45Å; Y152-I168 VanDerWaalsContact CE1-CG1 3.45Å; Y152-I168 HydrophobicContact CE2-CG1 4.49Å; Y152-I168 HydrophobicContact CG-CG1 4.29Å; P163-I168 HydrophobicContact CB-CD1 3.6Å; D164-I168 WeakPolarHBondContact O-CG1 3.34Å; D164-I168 PolarHBondContact O-N 3.24Å; I165-I168 HydrophobicContact CD1-CD1 4.5Å; I165-I168 PolarHBondContact O-N 3.47Å; I165-I168 VanDerWaalsContact O-N 3.14Å; I168-K170 VanDerWaalsContact C-N 3.34Å; I168-K170 PolarHBondContact O-N 3.48Å; I168-A171 PolarHBondContact O-N 3.18Å; I168-C172 WeakPolarHBondContact O-CB 3.21Å; I168-C172 PolarHBondContact O-N 3.18Å; I168-C172 PolarHBondContact O-SG 2.83Å
169C96.7Very high88.8Confident2 Ų250.4 Ų50.41%0.01432%0.318CS..Hα-helixtrans-58.4-46.7179.1-67.70000111.5I165 P166 A171 C172 G173 I174 P176I165-C169 PolarHBondContact O-N 3.31Å; I165-C169 PolarHBondContact O-SG 3.07Å; P166-C169 PolarHBondContact O-N 3.1Å; C169-A171 PolarHBondContact O-N 2.73Å; C169-C172 CarbonylContact O-C 3.46Å; C169-C172 PolarHBondContact O-N 3.3Å; C169-G173 PolarHBondContact O-N 3.25Å; C169-I174 CarbonylContact C-O 3.58Å; C169-I174 HydrophobicContact CB-CD1 4.3Å; C169-I174 HydrophobicContact CB-CG1 3.81Å; C169-I174 PolarHBondContact O-N 3.33Å; C169-P176 HydrophobicContact CB-CB 4.46Å
170K96.9Very high87.7Confident183 Ų18352.8 Ų52.880%0.79633%0.333SS*.Hα-helixtrans-59.4-45.4175.5-176.4-179.2178.6-177.60112.1P166 A167 I168 C172 G173P166-K170 WeakPolarHBondContact O-CB 3.46Å; P166-K170 PolarHBondContact O-N 3.04Å; A167-K170 PolarHBondContact O-N 3.44Å; I168-K170 VanDerWaalsContact C-N 3.34Å; I168-K170 PolarHBondContact O-N 3.48Å; K170-C172 VanDerWaalsContact C-N 3.26Å; K170-C172 PolarHBondContact O-N 3.47Å; K170-G173 PolarHBondContact O-N 3.07Å
171A97.9Very high86.6Confident26 Ų2659.8 Ų59.822%0.21537%0.365CS..Hα-helixtrans-65.9-28.8178.700000112.9V143 L151 A167 I168 C169V143-A171 HydrophobicContact CB-CB 4.08Å; V143-A171 HydrophobicContact CG1-CB 4.14Å; V143-A171 HydrophobicContact CG2-CB 4.09Å; L151-A171 HydrophobicContact CB-CB 4.19Å; A167-A171 WeakPolarHBondContact O-CB 3.31Å; A167-A171 PolarHBondContact O-N 3.06Å; I168-A171 PolarHBondContact O-N 3.18Å; C169-A171 PolarHBondContact O-N 2.73Å
172C97.5Very high85.1Confident12 Ų1258.8 Ų58.88%0.08137%0.365CS..Hα-helixtrans-90.2-6.7177.3-61.20000113.7L56 V61 I168 C169 K170 I174L56-C172 HydrophobicContact CD2-CB 3.54Å; V61-C172 HydrophobicContact CG1-CB 4.41Å; V61-C172 HydrophobicContact CG2-CB 4.38Å; I168-C172 WeakPolarHBondContact O-CB 3.21Å; I168-C172 PolarHBondContact O-N 3.18Å; I168-C172 PolarHBondContact O-SG 2.83Å; C169-C172 CarbonylContact O-C 3.46Å; C169-C172 PolarHBondContact O-N 3.3Å; K170-C172 VanDerWaalsContact C-N 3.26Å; K170-C172 PolarHBondContact O-N 3.47Å; C172-I174 VanDerWaalsContact C-N 3.33Å; C172-I174 HydrophobicContact CB-CG1 4.12Å; C172-I174 PolarHBondContact O-N 2.87Å
173G96Very high83.3Confident53 Ų5361.5 Ų61.555%0.54637%0.371SS..THydrogen-bonded Turntrans65.932.2-176.100000114C169 K170C169-G173 PolarHBondContact O-N 3.25Å; K170-G173 PolarHBondContact O-N 3.07Å
174I94.9Very high81.2Confident12 Ų1265.9 Ų65.96%0.06241%0.408CS..  trans-111.5153.7175.259.6166000110.7L52 A55 L56 K59 C169 C172L52-I174 HydrophobicContact CB-CD1 4.39Å; L52-I174 HydrophobicContact CD2-CD1 4.37Å; A55-I174 HydrophobicContact CB-CB 4.3Å; A55-I174 HydrophobicContact CB-CD1 4.01Å; A55-I174 HydrophobicContact CB-CG2 4.31Å; A55-I174 WeakPolarHBondContact O-CG2 3.29Å; L56-I174 HydrophobicContact CD2-CD1 3.69Å; L56-I174 HydrophobicContact CD2-CG1 4.37Å; L56-I174 HydrophobicContact CD2-CG2 4.39Å; L56-I174 HydrophobicContact CG-CD1 4.02Å; K59-I174 HydrophobicContact CB-CG2 3.97Å; K59-I174 HydrophobicContact CG-CG2 3.45Å; K59-I174 VanDerWaalsContact CG-CG2 3.45Å; C169-I174 CarbonylContact C-O 3.58Å; C169-I174 HydrophobicContact CB-CD1 4.3Å; C169-I174 HydrophobicContact CB-CG1 3.81Å; C169-I174 PolarHBondContact O-N 3.33Å; C172-I174 VanDerWaalsContact C-N 3.33Å; C172-I174 HydrophobicContact CB-CG1 4.12Å; C172-I174 PolarHBondContact O-N 2.87Å
175D90.4Very high79Confident142 Ų14262.5 Ų62.576%0.75939%0.392SS*.PPolyproline II helixtrans-75140.5167.7-65-50.2000109.9
176P82.4Confident76.8Confident82 Ų8264.8 Ų64.853%0.53241%0.408SS..PPolyproline II helixtrans-64.7133.6176.126.5-32.4000110.2C169C169-P176 HydrophobicContact CB-CB 4.46Å
177P75.2Confident74.6Confident39 Ų3966.5 Ų66.525%0.25342%0.419SS..PPolyproline II helixtrans-65146.3178.324.9-30.9000110.7L52 G179 V180L52-P177 HydrophobicContact CD2-CG 3.72Å; P177-G179 PolarHBondContact O-N 3.41Å; P177-V180 HydrophobicContact CG-CG1 3.77Å
178S72.5Confident72.3Confident126 Ų12668.8 Ų68.888%0.88143%0.433SS*.SBendtrans-60.8129.4174.2-36.70000109.9
179G65.4Low69.9Low47 Ų4773.6 Ų73.649%0.48546%0.458SS..  trans68.161.8173.700000114.6K51 P177 E181K51-G179 PolarHBondContact NZ-O 3.45Å; P177-G179 PolarHBondContact O-N 3.41Å; G179-E181 PolarHBondContact O-N 3.43Å
180V57.6Low67.5Low58 Ų5879 Ų7935%0.35250%0.496SS..  trans-66.125.4172.7-77.70000114.8I165 P177I165-V180 HydrophobicContact CG2-CG1 3.89Å; P177-V180 HydrophobicContact CG-CG1 3.77Å
181E57Low64.9Low161 Ų16175 Ų7575%0.75249%0.491SS*.SBendtrans-74.4133.7168.2-66.4165.817500109.1K51 G179K51-E181 WeakPolarHBondContact CE-O 3.23Å; K51-E181 PolarHBondContact NZ-O 3.08Å; G179-E181 PolarHBondContact O-N 3.43Å
182A52.4Low62.2Low27 Ų2775.3 Ų75.322%0.22349%0.491CS..PPolyproline II helixtrans-52.3147.4-173.900000114.2W44 M48W44-A182 HydrophobicContact CG-CB 4.37Å; M48-A182 HydrophobicContact CG-CB 3.9Å
183Q49.2Very low59.4Low96 Ų9677.6 Ų77.645%0.44951%0.511SS..PPolyproline II helixtrans-58141169.2-96.8170.4-8.400110.1A185Q183-A185 PolarHBondContact O-N 3.02Å; Q183-A185 VanDerWaalsContact O-N 3.11Å
184A47.8Very low56.8Low101 Ų10179 Ų7984%0.83551%0.511SS*.  trans-62.1113.4166.500000107.8
185A48.3Very low54.2Low17 Ų1783 Ų8314%0.1454%0.536CS..PPolyproline II helixtrans-63.1151173.400000109.9Y81 V127 Q183Y81-A185 HydrophobicContact CE1-CB 3.88Å; V127-A185 HydrophobicContact CB-CB 4.43Å; V127-A185 HydrophobicContact CG2-CB 3.88Å; Q183-A185 PolarHBondContact O-N 3.02Å; Q183-A185 VanDerWaalsContact O-N 3.11Å
186P48.1Very low51.7Low64 Ų6483 Ų8342%0.41654%0.536SS..PPolyproline II helixtrans-53.9138.4172.220.3-29.9000109.8C188P186-C188 PolarHBondContact O-N 3.12Å
187P47.3Very low49.6Very low121 Ų12182.8 Ų82.879%0.78653%0.534SS*.PPolyproline II helixtrans-57.8137.4-178.920.8-30.4000110.6D189P187-D189 PolarHBondContact O-N 2.86Å
188C47.7Very low47.9Very low75 Ų7586.1 Ų86.151%0.50756%0.556SS.*PPolyproline II helixtrans-55.4120.3179.3-61.60000110.2C128 P186C128-C188 HydrophobicContact CB-CB 4.37Å; C128-C188 WeakPolarHBondContact CB-SG 3.49Å; C128-C188 WeakPolarHBondContact SG-CA 3.26Å; C128-C188 WeakPolarHBondContact SG-CB 3.41Å; C128-C188 CovalentContact SG-SG 2.03Å; C128-C188 PolarHBondContact SG-SG 3.42Å; P186-C188 PolarHBondContact O-N 3.12Å
189D46.7Very low46.1Very low102 Ų10288.3 Ų88.355%0.54558%0.582SS.*PPolyproline II helixtrans-77.5158.5152.173.422.5000108.9P187 S191 C192P187-D189 PolarHBondContact O-N 2.86Å; D189-S191 PolarHBondContact O-N 3.45Å; D189-S191 WeakPolarHBondContact OD1-CB 3.37Å; D189-S191 PolarHBondContact OD1-N 3.35Å; D189-S191 VanDerWaalsContact OD1-N 3.08Å; D189-S191 PolarHBondContact OD1-OG 2.89Å; D189-C192 PolarHBondContact O-N 2.87Å
190S45.9Very low45.2Very low116 Ų11690.4 Ų90.481%0.81159%0.587SS**G310 helixtrans-60.1-7.3-177.546.80000114.6C192 A193S190-C192 PolarHBondContact O-N 3.29Å; S190-A193 PolarHBondContact O-N 2.83Å
191S42.7Very low44.5Very low97 Ų9792.1 Ų92.168%0.67860%0.599SS**G310 helixtrans-71.6-21.2176.579.20000112.7D189D189-S191 PolarHBondContact O-N 3.45Å; D189-S191 WeakPolarHBondContact OD1-CB 3.37Å; D189-S191 PolarHBondContact OD1-N 3.35Å; D189-S191 VanDerWaalsContact OD1-N 3.08Å; D189-S191 PolarHBondContact OD1-OG 2.89Å
192C42.2Very low43.8Very low33 Ų3388.3 Ų88.322%0.22359%0.591CS.*G310 helixtrans-96.715.6179.4-70.60000113.7C128 D189 S190C128-C192 HydrophobicContact CB-CB 3.52Å; D189-C192 PolarHBondContact O-N 2.87Å; S190-C192 PolarHBondContact O-N 3.29Å
193A37.1Very low43.3Very low61 Ų6191.9 Ų91.950%0.50461%0.612SS.*  trans-50.1132.3173.300000108.7S190 T195S190-A193 PolarHBondContact O-N 2.83Å; A193-T195 VanDerWaalsContact C-N 3.29Å; A193-T195 PolarHBondContact O-N 3.06Å
194P42Very low43Very low83 Ų8391.6 Ų91.654%0.53962%0.623SS.*  trans-59.5100.1175.423.1-29.9000106.9Y131 D196Y131-P194 HydrophobicContact CE2-CB 4.19Å; P194-D196 PolarHBondContact O-N 3.49Å; P194-D196 VanDerWaalsContact O-N 3.1Å
195T41.2Very low42.6Very low96 Ų9691 Ų9159%0.58961%0.609SS**  trans-53.3120.8163.153.60000104.4Y131 A193Y131-T195 WeakPolarHBondContact CD2-O 3.46Å; Y131-T195 WeakPolarHBondContact CE2-O 3.43Å; A193-T195 VanDerWaalsContact C-N 3.29Å; A193-T195 PolarHBondContact O-N 3.06Å
196D36.5Very low42.2Very low142 Ų14296.3 Ų96.376%0.75964%0.642SS**  trans-42145.2-169.3-64.7-60.9000112.8P194P194-D196 PolarHBondContact O-N 3.49Å; P194-D196 VanDerWaalsContact O-N 3.1Å
197P38.8Very low41.8Very low76 Ų7698.8 Ų98.849%0.49466%0.659SS.*  trans-50.3140172.721.9-31.5000109Y131 A199Y131-P197 HydrophobicContact CE1-CB 4.06Å; Y131-P197 HydrophobicContact CE2-CB 4.49Å; P197-A199 PolarHBondContact O-N 3.21Å
198P40.5Very low41.3Very low109 Ų10996.9 Ų96.971%0.70865%0.649SS**  trans-54.6129-17621-31.4000109.8
199A34.4Very low40.7Very low173 Ų17398.9 Ų98.9100%1.4366%0.662SS**  trans-550175.400000112.3P197P197-A199 PolarHBondContact O-N 3.21Å

Retrieved 199 of 199 residues in 61.5 ms (Link to these results)

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