A0A087WZ71_HUMAN Loading...

ATP-dependent RNA helicase DDX1

AlphaFold DB , UniProt , Accession A0A087WZ71, Species HUMAN (Homo sapiens, Human), Gene DDX1, Length 648 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
1M90.6Very high82.6Confident16 Ų1641.7 Ų41.78%0.07925%0.245CC..  0153.90-65.7-59.9-77.200109.5P3 I12 G16 C19 C30 A32 F148 F150M1-P3 WeakPolarHBondContact O-CD 3.42Å; M1-I12 HydrophobicContact CB-CD1 3.93Å; M1-I12 HydrophobicContact CB-CG1 4.5Å; M1-I12 HydrophobicContact CB-CG2 4.09Å; M1-G16 WeakPolarHBondContact CB-O 3.37Å; M1-G16 PolarHBondContact N-O 2.95Å; M1-C19 VanDerWaalsContact CG-SG 3.5Å; M1-C30 HydrophobicContact CE-CB 4.1Å; M1-A32 HydrophobicContact SD-CB 4.02Å; M1-F148 HydrophobicContact CE-CE1 4.31Å; M1-F148 HydrophobicContact CE-CE2 4.29Å; M1-F148 HydrophobicContact CE-CZ 4Å; M1-F148 HydrophobicContact CG-CD2 4.12Å; M1-F148 HydrophobicContact CG-CE2 4.37Å; M1-F148 HydrophobicContact CG-CG 4.31Å; M1-F148 HydrophobicContact SD-CD1 4.17Å; M1-F148 HydrophobicContact SD-CD2 4.47Å; M1-F148 HydrophobicContact SD-CE1 4.12Å; M1-F148 HydrophobicContact SD-CE2 4.44Å; M1-F148 HydrophobicContact SD-CG 4.36Å; M1-F148 HydrophobicContact SD-CZ 4.26Å; M1-F150 HydrophobicContact SD-CE2 4.38Å; M1-F150 HydrophobicContact SD-CZ 3.81Å
2N88.5Confident82.4Confident5 Ų540.8 Ų40.83%0.02724%0.238CC..  trans-95.4111.7-170.7-172-6.5000111.9Y4 D5 C30 R31 T33 S177 H179N2-Y4 PolarHBondContact O-N 3.19Å; N2-Y4 VanDerWaalsContact O-N 3.17Å; N2-Y4 PolarHBondContact OD1-N 3.2Å; N2-D5 HydrophobicContact CB-CB 3.98Å; N2-D5 PolarHBondContact O-N 3.41Å; N2-C30 PolarHBondContact O-SG 2.84Å; N2-R31 WeakPolarHBondContact CA-O 3.39Å; N2-R31 WeakPolarHBondContact CB-O 3.42Å; N2-R31 PolarHBondContact N-O 2.77Å; N2-T33 HydrophobicContact CB-CG2 3.69Å; N2-S177 PolarHBondContact ND2-OG 3.1Å; N2-H179 PolarHBondContact ND2-O 2.77Å
3P78.3Confident81.5Confident58 Ų5840.2 Ų40.238%0.37725%0.245SC..THydrogen-bonded Turntrans-67.7-14.4-179.628.9-35.6000114.3M1 R6 I12M1-P3 WeakPolarHBondContact O-CD 3.42Å; P3-R6 WeakPolarHBondContact O-CD 3.35Å; P3-R6 WeakPolarHBondContact O-CG 3.24Å; P3-R6 PolarHBondContact O-NE 2.77Å; P3-I12 HydrophobicContact CB-CD1 4.29Å
4Y82.5Confident80.5Confident115 Ų11547.4 Ų47.445%0.45130%0.298SS..THydrogen-bonded Turntrans-98.4-5.4179.1-53.5-71.3000113.4N2 H179 G181N2-Y4 PolarHBondContact O-N 3.19Å; N2-Y4 VanDerWaalsContact O-N 3.17Å; N2-Y4 PolarHBondContact OD1-N 3.2Å; Y4-H179 WeakPolarHBondContact CB-O 2.99Å; Y4-G181 VanDerWaalsContact CD2-N 3.28Å
5D89.3Confident80.1Confident6 Ų649.9 Ų49.93%0.03231%0.309CS..SBendtrans-12866.3-179.5-162.8-3.7000109.1N2 C30 R31 H179N2-D5 HydrophobicContact CB-CB 3.98Å; N2-D5 PolarHBondContact O-N 3.41Å; D5-C30 VanDerWaalsContact O-CA 3.3Å; D5-C30 WeakPolarHBondContact O-CA 3.37Å; D5-C30 PolarHBondContact O-SG 3.4Å; D5-C30 VanDerWaalsContact O-SG 3.41Å; D5-R31 VanDerWaalsContact CG-NE 3.29Å; D5-R31 PolarHBondContact O-N 3.21Å; D5-R31 VanDerWaalsContact O-N 3.11Å; D5-R31 IonicContact OD1-CZ 3.51Å; D5-R31 IonicContact OD1-NE 3.53Å; D5-R31 PolarHBondContact OD1-NE 2.93Å; D5-R31 IonicContact OD1-NH2 3.54Å; D5-R31 PolarHBondContact OD1-NH2 3.49Å; D5-R31 IonicContact OD2-CZ 3.46Å; D5-R31 IonicContact OD2-NE 3.57Å; D5-R31 PolarHBondContact OD2-NE 3.17Å; D5-R31 IonicContact OD2-NH2 3.83Å; D5-H179 HydrophobicContact CB-CB 3.74Å; D5-H179 IonicContact OD1-CE1 2.75Å; D5-H179 IonicContact OD1-ND1 2.85Å; D5-H179 IonicContact OD2-CE1 3.86Å; D5-H179 IonicContact OD2-CG 3.72Å; D5-H179 IonicContact OD2-ND1 3.7Å; D5-H179 PolarHBondContact OD2-ND1 2.92Å
6R90.1Very high80.2Confident67 Ų6747.9 Ų47.925%0.25330%0.302SS..BIsolated β-bridgetrans-148.6157.9-173.371.9177.6178.581.34.5113.1P3 S8 F10 G29 C30P3-R6 WeakPolarHBondContact O-CD 3.35Å; P3-R6 WeakPolarHBondContact O-CG 3.24Å; P3-R6 PolarHBondContact O-NE 2.77Å; R6-S8 PolarHBondContact NH1-O 2.8Å; R6-F10 HydrophobicContact CB-CB 4.1Å; R6-F10 HydrophobicContact CB-CD1 4.25Å; R6-F10 HydrophobicContact CB-CG 4.38Å; R6-F10 VanDerWaalsContact CD-O 3.31Å; R6-F10 WeakPolarHBondContact CD-O 3.29Å; R6-F10 PolarHBondContact NH1-O 3.19Å; R6-G29 CarbonylContact C-O 3.19Å; R6-G29 WeakPolarHBondContact CA-O 3.39Å; R6-C30 HydrophobicContact CB-CB 3.88Å
7G80.4Confident80.7Confident13 Ų1347.1 Ų47.113%0.13429%0.294CS..  trans-68.7158.2170.500000112.6A9 F10 G29G7-A9 PolarHBondContact O-N 3.15Å; G7-F10 VanDerWaalsContact O-CB 3.31Å; G7-F10 WeakPolarHBondContact O-CB 3.37Å; G7-F10 PolarHBondContact O-N 2.87Å; G7-G29 PolarHBondContact N-O 2.97Å
8S76Confident81.1Confident101 Ų10146.1 Ų46.171%0.70629%0.289SS*.THydrogen-bonded Turntrans-54.9-45.9-175.947.50000113.6R6R6-S8 PolarHBondContact NH1-O 2.8Å
9A74.4Confident81.6Confident37 Ų3743.7 Ų43.731%0.30627%0.274SS..THydrogen-bonded Turntrans-93.912179.300000113.9G7 E23G7-A9 PolarHBondContact O-N 3.15Å; A9-E23 HydrophobicContact CB-CG 3.63Å
10F82.7Confident81.9Confident1 Ų144.7 Ų44.70%0.00428%0.275CS..  trans-85.3119.6174.5-160-83.6000110.1R6 G7 I12 C19 H28 C30 C139 L141R6-F10 HydrophobicContact CB-CB 4.1Å; R6-F10 HydrophobicContact CB-CD1 4.25Å; R6-F10 HydrophobicContact CB-CG 4.38Å; R6-F10 VanDerWaalsContact CD-O 3.31Å; R6-F10 WeakPolarHBondContact CD-O 3.29Å; R6-F10 PolarHBondContact NH1-O 3.19Å; G7-F10 VanDerWaalsContact O-CB 3.31Å; G7-F10 WeakPolarHBondContact O-CB 3.37Å; G7-F10 PolarHBondContact O-N 2.87Å; F10-I12 HydrophobicContact CD1-CG1 3.98Å; F10-I12 HydrophobicContact CE1-CG1 4.02Å; F10-C19 HydrophobicContact CE1-CB 3.69Å; F10-C19 HydrophobicContact CZ-CB 3.64Å; F10-H28 HydrophobicContact CB-CB 4.04Å; F10-H28 VanDerWaalsContact CD2-C 3.46Å; F10-H28 HydrophobicContact CD2-CB 4.13Å; F10-H28 WeakPolarHBondContact CD2-O 3.3Å; F10-H28 WeakPolarHBondContact CE2-O 3.38Å; F10-C30 HydrophobicContact CD1-CB 3.52Å; F10-C30 HydrophobicContact CD2-CB 4.32Å; F10-C30 HydrophobicContact CE1-CB 3.25Å; F10-C30 HydrophobicContact CE2-CB 4.06Å; F10-C30 HydrophobicContact CG-CB 4.05Å; F10-C30 HydrophobicContact CZ-CB 3.53Å; F10-C139 VanDerWaalsContact CZ-SG 3.53Å; F10-L141 HydrophobicContact CD2-CD1 4.38Å; F10-L141 HydrophobicContact CE2-CB 4.17Å; F10-L141 HydrophobicContact CE2-CD1 3.55Å; F10-L141 HydrophobicContact CE2-CG 3.65Å; F10-L141 HydrophobicContact CZ-CD1 3.72Å; F10-L141 HydrophobicContact CZ-CG 4.18Å
11A75.3Confident82Confident40 Ų4042.6 Ų42.633%0.33126%0.262SS..EExtended strand (participates in β ladder)trans-105.2145.8175.900000111.2C19 Q20A11-C19 WeakPolarHBondContact O-CA 3.43Å; A11-Q20 HydrophobicContact CB-CG 3.77Å; A11-Q20 PolarHBondContact N-O 2.9Å; A11-Q20 PolarHBondContact O-N 2.82Å
12I81Confident81.4Confident31 Ų3145.8 Ų45.816%0.15927%0.273CS..EExtended strand (participates in β ladder)trans-123.7131176.1-50.5176.5000106.8M1 P3 F10 C18 C30M1-I12 HydrophobicContact CB-CD1 3.93Å; M1-I12 HydrophobicContact CB-CG1 4.5Å; M1-I12 HydrophobicContact CB-CG2 4.09Å; P3-I12 HydrophobicContact CB-CD1 4.29Å; F10-I12 HydrophobicContact CD1-CG1 3.98Å; F10-I12 HydrophobicContact CE1-CG1 4.02Å; I12-C18 CarbonylContact C-O 3.5Å; I12-C18 WeakPolarHBondContact CA-O 3.48Å; I12-C30 VanDerWaalsContact CD1-SG 3.6Å
13G70.9Confident80.8Confident32 Ų3249.5 Ų49.533%0.3329%0.29SS..  trans-61.2163.217500000112.1D15 G16 C18G13-D15 PolarHBondContact O-N 2.57Å; G13-G16 WeakPolarHBondContact O-CA 3.36Å; G13-G16 PolarHBondContact O-N 2.71Å; G13-C18 PolarHBondContact N-O 2.99Å
14S66.4Low80.8Confident141 Ų14151.4 Ų51.499%0.98630%0.301SS*.THydrogen-bonded Turntrans-62.7-26.4179.649.60000113.4G16S14-G16 PolarHBondContact O-N 3.26Å
15D75.9Confident80.6Confident85 Ų8554.2 Ų54.246%0.45532%0.315SS..THydrogen-bonded Turntrans-70.6-13172.164.5-1.4000112.9G13 L17 C18G13-D15 PolarHBondContact O-N 2.57Å; D15-L17 PolarHBondContact O-N 3.2Å; D15-L17 PolarHBondContact OD1-N 2.97Å; D15-C18 PolarHBondContact OD1-N 2.88Å
16G80.4Confident80.3Confident19 Ų1959.9 Ų59.920%0.19634%0.342CS..SBendtrans72.66.4-174.900000114M1 G13 S14M1-G16 WeakPolarHBondContact CB-O 3.37Å; M1-G16 PolarHBondContact N-O 2.95Å; G13-G16 WeakPolarHBondContact O-CA 3.36Å; G13-G16 PolarHBondContact O-N 2.71Å; S14-G16 PolarHBondContact O-N 3.26Å
17L89.9Confident80.5Confident34 Ų3460.4 Ų60.418%0.17834%0.344CS..  trans-117.6-32.7-170.9-64.1-178.6000112.7D15 F148 F150D15-L17 PolarHBondContact O-N 3.2Å; D15-L17 PolarHBondContact OD1-N 2.97Å; L17-F148 WeakPolarHBondContact CB-O 3.41Å; L17-F148 HydrophobicContact CD2-CB 4.34Å; L17-F148 WeakPolarHBondContact O-CD2 3.33Å; L17-F148 PolarHBondContact O-N 2.93Å; L17-F150 HydrophobicContact CD2-CD2 3.62Å; L17-F150 HydrophobicContact CD2-CE2 3.73Å
18C88.1Confident80.9Confident29 Ų2960.5 Ų60.520%0.19634%0.34CS..EExtended strand (participates in β ladder)trans-79.1130.1171.1-170.10000110.3I12 G13 D15 L146I12-C18 CarbonylContact C-O 3.5Å; I12-C18 WeakPolarHBondContact CA-O 3.48Å; G13-C18 PolarHBondContact N-O 2.99Å; D15-C18 PolarHBondContact OD1-N 2.88Å; C18-L146 CarbonylContact C-O 3.51Å
19C89.5Confident81.8Confident0 Ų055.7 Ų55.70%031%0.307CS..EExtended strand (participates in β ladder)trans-129133.4-178.5-70.20000110M1 F10 A11 L141 E145 L146 F148M1-C19 VanDerWaalsContact CG-SG 3.5Å; F10-C19 HydrophobicContact CE1-CB 3.69Å; F10-C19 HydrophobicContact CZ-CB 3.64Å; A11-C19 WeakPolarHBondContact O-CA 3.43Å; C19-L141 HydrophobicContact CB-CD1 4.09Å; C19-L141 WeakPolarHBondContact O-CD1 3.49Å; C19-E145 CarbonylContact O-C 3.56Å; C19-E145 VanDerWaalsContact O-CA 3.31Å; C19-E145 WeakPolarHBondContact O-CA 3.45Å; C19-L146 PolarHBondContact N-O 2.76Å; C19-L146 PolarHBondContact O-N 2.74Å; C19-F148 HydrophobicContact CB-CD2 4.49Å; C19-F148 HydrophobicContact CB-CE2 4.1Å
20Q88.1Confident82.8Confident63 Ų6354 Ų5429%0.29429%0.293SS..EExtended strand (participates in β ladder)trans-140.9151.3178.465.6176.8-25.600112.6A11 A144 E145A11-Q20 HydrophobicContact CB-CG 3.77Å; A11-Q20 PolarHBondContact N-O 2.9Å; A11-Q20 PolarHBondContact O-N 2.82Å; Q20-A144 WeakPolarHBondContact CA-O 3.18Å; Q20-E145 HydrophobicContact CB-CB 4.15Å; Q20-E145 HydrophobicContact CB-CG 4.12Å
21S84.2Confident83.5Confident1 Ų154.4 Ų54.41%0.00730%0.295CS..EExtended strand (participates in β ladder)trans-138126.3162.9174.70000107.3N143 A144S21-N143 CarbonylContact O-C 3.49Å; S21-N143 VanDerWaalsContact O-C 3.28Å; S21-N143 WeakPolarHBondContact O-CA 3.36Å; S21-N143 PolarHBondContact O-N 2.95Å; S21-A144 PolarHBondContact N-O 2.81Å; S21-A144 PolarHBondContact O-N 3.04Å
22R76.5Confident84.5Confident83 Ų8352.7 Ų52.731%0.31328%0.28SS..  trans-99.26.9177-55.3-58.8177.2173-7.5112.4V24 D49 E145R22-V24 PolarHBondContact O-N 2.85Å; R22-D49 IonicContact CZ-OD2 3.66Å; R22-D49 IonicContact NH1-OD2 2.69Å; R22-D49 PolarHBondContact NH1-OD2 2.91Å; R22-E145 IonicContact NH2-OE2 3.2Å; R22-E145 PolarHBondContact NH2-OE2 3.13Å
23E77.7Confident85Confident84 Ų8454.3 Ų54.339%0.39329%0.292SS..  trans-70.7125.7176.4-85.1-64.9168.800111.5A9 K142 N143A9-E23 HydrophobicContact CB-CG 3.63Å; E23-K142 CarbonylContact O-C 3.59Å; E23-N143 PolarHBondContact O-N 2.68Å
24V76.8Confident86.1Confident98 Ų9857.1 Ų57.159%0.59430%0.295SS*.SBendtrans-91-19.1-173.8-169.80000111.5R22 K142 N143R22-V24 PolarHBondContact O-N 2.85Å; V24-K142 WeakPolarHBondContact O-CE 3.24Å; V24-N143 HydrophobicContact CG2-CB 4.47Å
25K79.5Confident87.4Confident174 Ų17450.4 Ų50.476%0.75725%0.248SC*.SBendtrans-104.4-49.2-176.9-67.8-177.4-178.7176.60112.2K142K25-K142 VanDerWaalsContact O-CE 3.26Å; K25-K142 WeakPolarHBondContact O-CE 3.48Å; K25-K142 PolarHBondContact O-NZ 3.43Å
26E83.5Confident88.3Confident125 Ų12546.5 Ų46.558%0.58423%0.227SC*.SBendtrans-99.2156-172.1-61.8-168.816400112.7H28E26-H28 IonicContact OE2-CE1 2.73Å; E26-H28 IonicContact OE2-NE2 3.19Å
27W92.4Very high88.9Confident77 Ų7748.4 Ų48.429%0.29223%0.232SC..  trans-97.3129.6174.7-73.696000109.1L52 V140 K142W27-L52 HydrophobicContact CH2-CB 3.5Å; W27-L52 VanDerWaalsContact CH2-CB 3.5Å; W27-L52 HydrophobicContact CH2-CD1 4.48Å; W27-L52 HydrophobicContact CZ2-CB 4.04Å; W27-L52 HydrophobicContact CZ2-CD1 4.23Å; W27-L52 HydrophobicContact CZ3-CB 4.16Å; W27-V140 HydrophobicContact CB-CG2 3.69Å; W27-V140 HydrophobicContact CD2-CG2 4.4Å; W27-V140 HydrophobicContact CE3-CB 4.35Å; W27-V140 HydrophobicContact CE3-CG1 3.94Å; W27-V140 HydrophobicContact CE3-CG2 3.83Å; W27-V140 HydrophobicContact CG-CG2 4.41Å; W27-V140 HydrophobicContact CZ3-CG1 4.18Å; W27-K142 HydrophobicContact CD2-CB 3.79Å; W27-K142 HydrophobicContact CD2-CD 4.15Å; W27-K142 HydrophobicContact CE3-CB 3.7Å; W27-K142 HydrophobicContact CG-CB 4.42Å; W27-K142 HydrophobicContact CG-CD 4.39Å; W27-K142 HydrophobicContact CH2-CB 4.35Å; W27-K142 HydrophobicContact CZ2-CB 4.38Å; W27-K142 HydrophobicContact CZ2-CD 4.25Å; W27-K142 HydrophobicContact CZ3-CB 4Å
28H89.8Confident89Confident15 Ų1552.4 Ų52.47%0.06925%0.248CC..EExtended strand (participates in β ladder)trans-123.2137.1172.8-62.4-80.5000109.1F10 E26 V140 L141F10-H28 HydrophobicContact CB-CB 4.04Å; F10-H28 VanDerWaalsContact CD2-C 3.46Å; F10-H28 HydrophobicContact CD2-CB 4.13Å; F10-H28 WeakPolarHBondContact CD2-O 3.3Å; F10-H28 WeakPolarHBondContact CE2-O 3.38Å; E26-H28 IonicContact OE2-CE1 2.73Å; E26-H28 IonicContact OE2-NE2 3.19Å; H28-V140 VanDerWaalsContact C-CG2 3.48Å; H28-V140 CarbonylContact O-C 3.55Å; H28-V140 WeakPolarHBondContact O-CA 3.34Å; H28-V140 WeakPolarHBondContact O-CG2 3.43Å; H28-L141 PolarHBondContact N-O 3.19Å; H28-L141 VanDerWaalsContact N-O 3.09Å; H28-L141 PolarHBondContact O-N 2.73Å
29G95.2Very high89.3Confident1 Ų151.3 Ų51.31%0.0124%0.241CC..EExtended strand (participates in β ladder)trans-131.7174.2-179.400000113.8R6 G7 L64 C139R6-G29 CarbonylContact C-O 3.19Å; R6-G29 WeakPolarHBondContact CA-O 3.39Å; G7-G29 PolarHBondContact N-O 2.97Å; G29-L64 VanDerWaalsContact CA-O 3.22Å; G29-L64 WeakPolarHBondContact CA-O 3.46Å; G29-L64 PolarHBondContact N-O 3.33Å; G29-C139 CarbonylContact C-O 3.54Å; G29-C139 WeakPolarHBondContact CA-O 3.4Å
30C95.6Very high89.6Confident1 Ų154.1 Ų54.11%0.00725%0.253CS..EExtended strand (participates in β ladder)trans-150.9149.9-177179.90000110.4M1 N2 D5 R6 F10 I12 A138 C139M1-C30 HydrophobicContact CE-CB 4.1Å; N2-C30 PolarHBondContact O-SG 2.84Å; D5-C30 VanDerWaalsContact O-CA 3.3Å; D5-C30 WeakPolarHBondContact O-CA 3.37Å; D5-C30 PolarHBondContact O-SG 3.4Å; D5-C30 VanDerWaalsContact O-SG 3.41Å; R6-C30 HydrophobicContact CB-CB 3.88Å; F10-C30 HydrophobicContact CD1-CB 3.52Å; F10-C30 HydrophobicContact CD2-CB 4.32Å; F10-C30 HydrophobicContact CE1-CB 3.25Å; F10-C30 HydrophobicContact CE2-CB 4.06Å; F10-C30 HydrophobicContact CG-CB 4.05Å; F10-C30 HydrophobicContact CZ-CB 3.53Å; I12-C30 VanDerWaalsContact CD1-SG 3.6Å; C30-A138 WeakPolarHBondContact O-CA 3.23Å; C30-C139 PolarHBondContact N-O 2.91Å; C30-C139 PolarHBondContact O-N 3.23Å
31R96.5Very high90Very high10 Ų1051.2 Ų51.24%0.03824%0.24CC..EExtended strand (participates in β ladder)trans-108.7158.5170.8-76.4179-76.3-124.3-9.8111.7N2 D5 S58 T59 M60 A62 L64 F136 P137 A138N2-R31 WeakPolarHBondContact CA-O 3.39Å; N2-R31 WeakPolarHBondContact CB-O 3.42Å; N2-R31 PolarHBondContact N-O 2.77Å; D5-R31 VanDerWaalsContact CG-NE 3.29Å; D5-R31 PolarHBondContact O-N 3.21Å; D5-R31 VanDerWaalsContact O-N 3.11Å; D5-R31 IonicContact OD1-CZ 3.51Å; D5-R31 IonicContact OD1-NE 3.53Å; D5-R31 PolarHBondContact OD1-NE 2.93Å; D5-R31 IonicContact OD1-NH2 3.54Å; D5-R31 PolarHBondContact OD1-NH2 3.49Å; D5-R31 IonicContact OD2-CZ 3.46Å; D5-R31 IonicContact OD2-NE 3.57Å; D5-R31 PolarHBondContact OD2-NE 3.17Å; D5-R31 IonicContact OD2-NH2 3.83Å; R31-S58 WeakPolarHBondContact CD-OG 3.5Å; R31-T59 PolarHBondContact NH1-O 3.06Å; R31-M60 PolarHBondContact NH1-O 3.1Å; R31-A62 PolarHBondContact NH1-O 3.06Å; R31-L64 HydrophobicContact CG-CD2 4.19Å; R31-F136 HydrophobicContact CB-CB 4.49Å; R31-P137 CarbonylContact C-O 3.58Å; R31-P137 WeakPolarHBondContact CA-O 3.48Å; R31-A138 HydrophobicContact CG-CB 3.99Å
32A96.1Very high90.6Very high4 Ų451.2 Ų51.23%0.03324%0.24CC..  trans-74.9165173.100000112.5M1 K34 F136 P137 F150M1-A32 HydrophobicContact SD-CB 4.02Å; A32-K34 VanDerWaalsContact C-N 3.34Å; A32-F136 WeakPolarHBondContact O-CD1 3.36Å; A32-P137 HydrophobicContact CB-CB 3.91Å; A32-P137 HydrophobicContact CB-CG 4.02Å; A32-P137 PolarHBondContact N-O 3.41Å; A32-F150 HydrophobicContact CB-CZ 4.4Å
33T91.9Very high91.6Very high65 Ų6547.2 Ų47.240%0.39923%0.225SC..SBendtrans-78-20.1178.750.10000113.1N2 S177N2-T33 HydrophobicContact CB-CG2 3.69Å; T33-S177 PolarHBondContact O-N 2.92Å
34K93.4Very high92.6Very high91 Ų9143.5 Ų43.540%0.39621%0.207SC..EExtended strand (participates in β ladder)trans-124.9132.1-178.6-66.1179.4179.6-177.70109.3A32 P137 I174A32-K34 VanDerWaalsContact C-N 3.34Å; K34-P137 WeakPolarHBondContact O-CD 3.25Å; K34-I174 HydrophobicContact CB-CG2 3.94Å; K34-I174 HydrophobicContact CD-CD1 4.43Å; K34-I174 HydrophobicContact CD-CG2 4.07Å; K34-I174 HydrophobicContact CG-CG2 3.92Å
35G94.2Very high93.6Very high0 Ų038.8 Ų38.80%018%0.179CC..EExtended strand (participates in β ladder)trans-117.7169.4171.800000110.4L135 F136 I174 V175G35-L135 CarbonylContact C-O 3.58Å; G35-L135 WeakPolarHBondContact CA-O 3.47Å; G35-F136 VanDerWaalsContact CA-CD1 3.46Å; G35-I174 CarbonylContact O-C 3.58Å; G35-I174 WeakPolarHBondContact O-CA 3.31Å; G35-V175 PolarHBondContact N-O 2.83Å; G35-V175 PolarHBondContact O-N 2.81Å
36L95.1Very high94.5Very high2 Ų232 Ų321%0.0115%0.153CC..EExtended strand (participates in β ladder)trans-118.8142.9-173.7-65.6167.1000111.1H41 W57 L104 I106 A134 L135 L166 A169 Y173 I174L36-H41 HydrophobicContact CD1-CB 3.33Å; L36-H41 VanDerWaalsContact CD1-CG 3.42Å; L36-W57 HydrophobicContact CD1-CH2 4.07Å; L36-W57 HydrophobicContact CD1-CZ3 3.98Å; L36-L104 HydrophobicContact CB-CD2 4.3Å; L36-L104 HydrophobicContact CD1-CD2 4.25Å; L36-I106 HydrophobicContact CB-CD1 3.57Å; L36-I106 VanDerWaalsContact O-CD1 3.26Å; L36-I106 WeakPolarHBondContact O-CD1 3.42Å; L36-A134 VanDerWaalsContact O-CA 3.31Å; L36-A134 WeakPolarHBondContact O-CA 3.41Å; L36-L135 PolarHBondContact N-O 2.81Å; L36-L135 PolarHBondContact O-N 3.17Å; L36-L166 HydrophobicContact CD1-CD1 3.87Å; L36-L166 HydrophobicContact CD1-CG 4.17Å; L36-L166 HydrophobicContact CG-CD1 4.43Å; L36-A169 HydrophobicContact CD2-CB 3.6Å; L36-Y173 WeakPolarHBondContact CA-O 3.31Å; L36-I174 HydrophobicContact CD2-CG1 4.46Å
37M93.1Very high95Very high60 Ų6026.2 Ų26.230%0.29613%0.126SC..SBendtrans-116.7-16178.5-80-71.8-63.200114.2I106 N132 A134 Y173 V175M37-I106 WeakPolarHBondContact O-CG2 3.08Å; M37-N132 WeakPolarHBondContact CE-O 3.48Å; M37-A134 HydrophobicContact CG-CB 3.89Å; M37-A134 VanDerWaalsContact SD-CA 3.53Å; M37-A134 HydrophobicContact SD-CB 3.81Å; M37-A134 PolarHBondContact SD-N 3.13Å; M37-Y173 PolarHBondContact N-O 3.42Å; M37-V175 HydrophobicContact CB-CG2 4.42Å; M37-V175 HydrophobicContact CG-CB 4.49Å; M37-V175 HydrophobicContact CG-CG2 3.32Å; M37-V175 HydrophobicContact SD-CG2 4.43Å
38K92.8Very high94.7Very high118 Ų11826.2 Ų26.251%0.51313%0.129SC..SBendtrans-150.5164.5-178.8-67.8-171.1178.2-179.60111.6H41 Y173K38-H41 PolarHBondContact O-CE1 2.72Å; K38-H41 PolarHBondContact O-ND1 3.23Å; K38-Y173 HydrophobicContact CB-CD1 3.82Å; K38-Y173 HydrophobicContact CB-CD2 4.09Å; K38-Y173 HydrophobicContact CB-CE1 3.99Å; K38-Y173 HydrophobicContact CB-CE2 4.23Å; K38-Y173 HydrophobicContact CB-CG 3.88Å; K38-Y173 HydrophobicContact CD-CD1 4.31Å; K38-Y173 HydrophobicContact CD-CE1 4.14Å
39G93.2Very high94.5Very high6 Ų627.4 Ų27.46%0.06214%0.136CC..SBendtrans81.1-173.9169.600000114.9I106 D107G39-I106 PolarHBondContact O-N 3.39Å; G39-D107 WeakPolarHBondContact CA-OD2 3.32Å; G39-D107 PolarHBondContact N-OD1 3Å
40K95.5Very high93.9Very high59 Ų5934.4 Ų34.426%0.25717%0.169SC..EExtended strand (participates in β ladder)trans-115.4110.7-175.3-55-167.7-174.3-147.50111.3L104 D105 F163 V164K40-L104 CarbonylContact C-O 3.24Å; K40-L104 WeakPolarHBondContact CA-O 3.21Å; K40-D105 WeakPolarHBondContact CD-OD2 3.06Å; K40-D105 WeakPolarHBondContact CE-OD2 3.46Å; K40-D105 HydrophobicContact CG-CB 4.24Å; K40-D105 IonicContact NZ-OD2 3.67Å; K40-D105 PolarHBondContact NZ-OD2 3.46Å; K40-F163 HydrophobicContact CB-CD1 3.84Å; K40-F163 HydrophobicContact CB-CE1 4.04Å; K40-F163 HydrophobicContact CB-CG 4.12Å; K40-F163 HydrophobicContact CD-CE2 4.49Å; K40-V164 WeakPolarHBondContact O-CG2 3.4Å; K40-V164 PolarHBondContact O-N 3.15Å
41H96.8Very high93.5Very high2 Ų235.1 Ų35.11%0.00918%0.177CC..EExtended strand (participates in β ladder)trans-130157.9-171.5-60.283.3000113.3L36 K38 L104 F163 V164 A169 Y173L36-H41 HydrophobicContact CD1-CB 3.33Å; L36-H41 VanDerWaalsContact CD1-CG 3.42Å; K38-H41 PolarHBondContact O-CE1 2.72Å; K38-H41 PolarHBondContact O-ND1 3.23Å; H41-L104 PolarHBondContact N-O 3.15Å; H41-L104 PolarHBondContact O-N 3.4Å; H41-F163 WeakPolarHBondContact O-CD1 3.46Å; H41-V164 CarbonylContact C-O 3.6Å; H41-V164 VanDerWaalsContact CA-O 3.25Å; H41-V164 WeakPolarHBondContact CA-O 3.44Å; H41-A169 VanDerWaalsContact NE2-CB 3.3Å; H41-A169 WeakPolarHBondContact NE2-CB 3.17Å; H41-Y173 AromaticContact CE1-CD2 3.9Å
42Y97.4Very high93.4Very high0 Ų038.3 Ų38.30%019%0.194CC..EExtended strand (participates in β ladder)trans-143.6145.5-171.7174.3-97.9000111.9E44 G101 C102 Y103 F155 F157 P159 V164 L166Y42-E44 HydrophobicContact CE1-CG 3.66Å; Y42-E44 WeakPolarHBondContact OH-CG 3.31Å; Y42-E44 PolarHBondContact OH-OE1 3.25Å; Y42-G101 VanDerWaalsContact CE2-CA 3.42Å; Y42-C102 WeakPolarHBondContact CA-O 3.36Å; Y42-Y103 AromaticContact CD2-CD1 3.6Å; Y42-Y103 HydrophobicContact CD2-CD1 3.6Å; Y42-Y103 HydrophobicContact CD2-CD2 4.03Å; Y42-Y103 AromaticContact CD2-CE1 3.41Å; Y42-Y103 HydrophobicContact CD2-CE1 3.41Å; Y42-Y103 VanDerWaalsContact CD2-CE1 3.41Å; Y42-Y103 AromaticContact CD2-CE2 3.86Å; Y42-Y103 HydrophobicContact CD2-CE2 3.86Å; Y42-Y103 AromaticContact CD2-CG 3.89Å; Y42-Y103 HydrophobicContact CD2-CG 3.89Å; Y42-Y103 AromaticContact CD2-CZ 3.53Å; Y42-Y103 HydrophobicContact CE2-CD1 4.25Å; Y42-Y103 HydrophobicContact CE2-CD2 4.12Å; Y42-Y103 AromaticContact CE2-CE1 3.69Å; Y42-Y103 HydrophobicContact CE2-CE1 3.69Å; Y42-Y103 AromaticContact CE2-CE2 3.55Å; Y42-Y103 HydrophobicContact CE2-CE2 3.55Å; Y42-Y103 HydrophobicContact CE2-CG 4.43Å; Y42-Y103 AromaticContact CE2-CZ 3.29Å; Y42-Y103 WeakPolarHBondContact CE2-OH 3.07Å; Y42-Y103 HydrophobicContact CG-CD1 4.49Å; Y42-Y103 HydrophobicContact CG-CE1 4.32Å; Y42-F155 HydrophobicContact CD1-CD1 4.41Å; Y42-F155 HydrophobicContact CD1-CD2 4.04Å; Y42-F155 HydrophobicContact CD1-CE1 4.09Å; Y42-F155 AromaticContact CD1-CE2 3.68Å; Y42-F155 HydrophobicContact CD1-CE2 3.68Å; Y42-F155 HydrophobicContact CD1-CG 4.39Å; Y42-F155 AromaticContact CD1-CZ 3.71Å; Y42-F155 HydrophobicContact CD1-CZ 3.71Å; Y42-F155 HydrophobicContact CE1-CB 4.49Å; Y42-F155 AromaticContact CE1-CD1 3.87Å; Y42-F155 HydrophobicContact CE1-CD1 3.87Å; Y42-F155 AromaticContact CE1-CD2 3.91Å; Y42-F155 HydrophobicContact CE1-CD2 3.91Å; Y42-F155 AromaticContact CE1-CE1 3.97Å; Y42-F155 HydrophobicContact CE1-CE1 3.97Å; Y42-F155 AromaticContact CE1-CE2 3.99Å; Y42-F155 HydrophobicContact CE1-CE2 3.99Å; Y42-F155 AromaticContact CE1-CG 3.84Å; Y42-F155 HydrophobicContact CE1-CG 3.84Å; Y42-F155 HydrophobicContact CE1-CZ 4.02Å; Y42-F157 PolarHBondContact OH-O 3.27Å; Y42-P159 HydrophobicContact CD1-CB 3.78Å; Y42-P159 HydrophobicContact CD1-CG 3.55Å; Y42-P159 HydrophobicContact CD2-CB 3.94Å; Y42-P159 HydrophobicContact CE1-CB 4.24Å; Y42-P159 HydrophobicContact CE1-CG 4.14Å; Y42-P159 HydrophobicContact CE2-CB 4.37Å; Y42-P159 HydrophobicContact CG-CB 3.58Å; Y42-P159 HydrophobicContact CG-CG 3.79Å; Y42-V164 PolarHBondContact N-O 2.87Å; Y42-L166 PolarHBondContact O-N 3.33Å
43Y98.2Very high93.4Very high0 Ų038.3 Ų38.30%019%0.194CC..EExtended strand (participates in β ladder)trans-145.9159.716671.5-91.2000110.8V45 G56 W57 C102 P137 F148 N149 F150 L166Y43-V45 HydrophobicContact CD2-CG2 3.78Å; Y43-V45 HydrophobicContact CE2-CG2 3.36Å; Y43-G56 WeakPolarHBondContact OH-CA 3.47Å; Y43-G56 PolarHBondContact OH-N 3.45Å; Y43-G56 PolarHBondContact OH-O 2.92Å; Y43-W57 AromaticContact CD1-CH2 3.54Å; Y43-W57 HydrophobicContact CD1-CH2 3.54Å; Y43-W57 AromaticContact CD1-CZ2 3.52Å; Y43-W57 HydrophobicContact CD1-CZ2 3.52Å; Y43-W57 HydrophobicContact CD1-CZ3 4.31Å; Y43-W57 HydrophobicContact CE1-CD2 4.13Å; Y43-W57 AromaticContact CE1-CE2 3.6Å; Y43-W57 HydrophobicContact CE1-CE3 4.29Å; Y43-W57 AromaticContact CE1-CH2 3.55Å; Y43-W57 HydrophobicContact CE1-CH2 3.55Å; Y43-W57 AromaticContact CE1-CZ2 3.3Å; Y43-W57 HydrophobicContact CE1-CZ2 3.3Å; Y43-W57 HydrophobicContact CE1-CZ3 4.03Å; Y43-C102 HydrophobicContact CD1-CB 3.8Å; Y43-C102 HydrophobicContact CD2-CB 4.12Å; Y43-C102 HydrophobicContact CE1-CB 3.36Å; Y43-C102 HydrophobicContact CE2-CB 3.71Å; Y43-C102 HydrophobicContact CG-CB 4.14Å; Y43-C102 VanDerWaalsContact CZ-SG 3.56Å; Y43-C102 PolarHBondContact N-O 3.34Å; Y43-C102 PolarHBondContact O-N 2.82Å; Y43-C102 PolarHBondContact OH-SG 2.8Å; Y43-P137 HydrophobicContact CD1-CB 4.24Å; Y43-P137 HydrophobicContact CD1-CG 4.09Å; Y43-P137 HydrophobicContact CE1-CB 3.69Å; Y43-P137 HydrophobicContact CE1-CG 3.9Å; Y43-P137 HydrophobicContact CE2-CB 4.39Å; Y43-F148 HydrophobicContact CD2-CD1 4.05Å; Y43-F148 HydrophobicContact CD2-CE1 4.43Å; Y43-F148 AromaticContact CE2-CD1 3.87Å; Y43-F148 HydrophobicContact CE2-CD1 3.87Å; Y43-F148 AromaticContact CE2-CE1 3.79Å; Y43-F148 HydrophobicContact CE2-CE1 3.79Å; Y43-N149 WeakPolarHBondContact CB-O 3.39Å; Y43-F150 HydrophobicContact CD1-CE1 4.44Å; Y43-F150 HydrophobicContact CD2-CD1 4.36Å; Y43-F150 HydrophobicContact CD2-CE1 4.04Å; Y43-F150 AromaticContact CG-CD1 3.98Å; Y43-F150 HydrophobicContact CG-CD1 3.98Å; Y43-F150 AromaticContact CG-CE1 3.99Å; Y43-F150 HydrophobicContact CG-CE1 3.99Å; Y43-L166 HydrophobicContact CD1-CD1 4.38Å
44E98Very high93.7Very high5 Ų535.9 Ų35.92%0.02318%0.177CC..EExtended strand (participates in β ladder)trans-107.7150.8176-77.4-173.614500112.2Y42 T99 I100 N149 F155 K156 F157Y42-E44 HydrophobicContact CE1-CG 3.66Å; Y42-E44 WeakPolarHBondContact OH-CG 3.31Å; Y42-E44 PolarHBondContact OH-OE1 3.25Å; E44-T99 HydrophobicContact CB-CG2 4.09Å; E44-T99 HydrophobicContact CG-CG2 4.13Å; E44-I100 CarbonylContact C-O 3.47Å; E44-I100 WeakPolarHBondContact CA-O 3.47Å; E44-N149 HydrophobicContact CB-CB 4.31Å; E44-N149 PolarHBondContact N-O 2.6Å; E44-N149 PolarHBondContact O-N 3.5Å; E44-F155 HydrophobicContact CB-CD1 4.13Å; E44-F155 HydrophobicContact CB-CE1 4.49Å; E44-F155 HydrophobicContact CG-CD1 3.76Å; E44-F155 HydrophobicContact CG-CE1 4.38Å; E44-F155 HydrophobicContact CG-CG 4.44Å; E44-F155 VanDerWaalsContact OE2-CA 3.25Å; E44-F155 WeakPolarHBondContact OE2-CA 3.32Å; E44-F155 WeakPolarHBondContact OE2-CB 3.41Å; E44-F155 WeakPolarHBondContact OE2-CD1 3.44Å; E44-K156 PolarHBondContact OE1-N 3.39Å; E44-K156 PolarHBondContact OE2-N 2.78Å; E44-F157 WeakPolarHBondContact OE1-CA 3.26Å; E44-F157 WeakPolarHBondContact OE1-CB 3.36Å; E44-F157 PolarHBondContact OE1-N 3.29Å
45V98.1Very high93.9Very high0 Ų031.6 Ų31.60%016%0.159CC..EExtended strand (participates in β ladder)trans-132.6119.6169.4-165.30000109.8Y43 V55 T99 I100 L146 K147 F148Y43-V45 HydrophobicContact CD2-CG2 3.78Å; Y43-V45 HydrophobicContact CE2-CG2 3.36Å; V45-V55 HydrophobicContact CB-CG1 4.25Å; V45-V55 HydrophobicContact CG1-CG1 4.03Å; V45-V55 HydrophobicContact CG2-CB 4.39Å; V45-V55 HydrophobicContact CG2-CG1 4.11Å; V45-T99 CarbonylContact O-C 3.53Å; V45-T99 WeakPolarHBondContact O-CA 3.4Å; V45-I100 PolarHBondContact N-O 2.72Å; V45-I100 PolarHBondContact O-N 3.08Å; V45-L146 HydrophobicContact CG1-CB 3.68Å; V45-L146 HydrophobicContact CG1-CD1 3.8Å; V45-L146 HydrophobicContact CG1-CD2 4.09Å; V45-L146 HydrophobicContact CG1-CG 4.07Å; V45-K147 CarbonylContact C-O 3.51Å; V45-K147 WeakPolarHBondContact CA-O 3.48Å; V45-F148 HydrophobicContact CG1-CD2 4.4Å; V45-F148 HydrophobicContact CG1-CE1 4.41Å; V45-F148 HydrophobicContact CG1-CE2 4.21Å; V45-F148 HydrophobicContact CG1-CZ 4.2Å; V45-F148 HydrophobicContact CG2-CD1 3.78Å; V45-F148 HydrophobicContact CG2-CE1 3.66Å; V45-F148 HydrophobicContact CG2-CG 4.44Å; V45-F148 HydrophobicContact CG2-CZ 4.21Å
46S97.6Very high94.1Very high31 Ų3131.6 Ų31.622%0.21716%0.159CC..EExtended strand (participates in β ladder)trans-94.9132.7174-61.20000110.3T99 L146 K147S46-T99 PolarHBondContact OG-OG1 2.95Å; S46-L146 CarbonylContact O-C 3.55Å; S46-L146 WeakPolarHBondContact O-CA 3.5Å; S46-K147 PolarHBondContact N-O 3.23Å; S46-K147 PolarHBondContact O-N 3.25Å
47C94.5Very high94.3Very high3 Ų331.5 Ų31.52%0.0216%0.158CC..EExtended strand (participates in β ladder)trans-89.9124.4177.7-58.30000109.9T95 H97 D98 L146C47-T95 WeakPolarHBondContact CB-O 3.42Å; C47-H97 PolarHBondContact O-N 2.94Å; C47-D98 PolarHBondContact N-O 3.35Å; C47-L146 HydrophobicContact CB-CD2 4.06Å; C47-L146 VanDerWaalsContact SG-CD2 3.52Å
48H86.6Confident94.5Very high77 Ų7728.8 Ų28.836%0.35615%0.145SC..  trans-106.5-2.3-177.7-70-175.8000113.3E145H48-E145 HydrophobicContact CB-CB 4.27Å; H48-E145 HydrophobicContact CB-CG 4.17Å; H48-E145 IonicContact CG-OE1 3.74Å; H48-E145 PolarHBondContact N-O 3.42Å; H48-E145 IonicContact ND1-OE1 3.53Å; H48-E145 PolarHBondContact ND1-OE1 3.22Å
49D84.4Confident94.6Very high40 Ų4023.2 Ų23.221%0.21412%0.121CC..SBendtrans-146.8164-174.1-156-3.9000112.2R22 M96 E145R22-D49 IonicContact CZ-OD2 3.66Å; R22-D49 IonicContact NH1-OD2 2.69Å; R22-D49 PolarHBondContact NH1-OD2 2.91Å; D49-M96 PolarHBondContact O-N 3.06Å; D49-E145 HydrophobicContact CB-CB 4.18Å
50Q83.6Confident94.5Very high148 Ų14824.5 Ų24.569%0.69213%0.126SC*.SBendtrans-84.8-6-175.5-65.5-173.5-700114.4M96Q50-M96 HydrophobicContact CG-CB 4.21Å; Q50-M96 HydrophobicContact CG-SD 4.41Å
51G86.9Confident94.3Very high17 Ų1727.5 Ų27.518%0.17514%0.141CC..SBendtrans-64.7177.4178.900000114.9N143G51-N143 WeakPolarHBondContact CA-O 3.48Å
52L94.1Very high94.1Very high76 Ų7627.7 Ų27.740%0.39814%0.143SC..EExtended strand (participates in β ladder)trans-88.4135.9-179.7-61.1176000110.5W27 T78 K142W27-L52 HydrophobicContact CH2-CB 3.5Å; W27-L52 VanDerWaalsContact CH2-CB 3.5Å; W27-L52 HydrophobicContact CH2-CD1 4.48Å; W27-L52 HydrophobicContact CZ2-CB 4.04Å; W27-L52 HydrophobicContact CZ2-CD1 4.23Å; W27-L52 HydrophobicContact CZ3-CB 4.16Å; L52-T78 HydrophobicContact CD2-CG2 4.01Å; L52-K142 HydrophobicContact CB-CB 4.36Å; L52-K142 PolarHBondContact N-O 2.78Å; L52-K142 PolarHBondContact O-N 2.93Å
53C96.8Very high93.9Very high5 Ų530.1 Ų30.13%0.03416%0.16CC..EExtended strand (participates in β ladder)trans-140.7159.317663.10000111.4G76 G77 F94 V140 L141 A144 L146C53-G76 CarbonylContact O-C 3.44Å; C53-G76 VanDerWaalsContact O-CA 3.23Å; C53-G76 WeakPolarHBondContact O-CA 3.49Å; C53-G77 PolarHBondContact O-N 3.12Å; C53-F94 VanDerWaalsContact SG-CE2 3.53Å; C53-V140 CarbonylContact C-O 3.55Å; C53-V140 VanDerWaalsContact CA-O 3.29Å; C53-V140 WeakPolarHBondContact CA-O 3.41Å; C53-L141 HydrophobicContact CB-CD2 3.54Å; C53-A144 HydrophobicContact CB-CB 4.41Å; C53-L146 HydrophobicContact CB-CD1 4.03Å; C53-L146 HydrophobicContact CB-CD2 4.3Å; C53-L146 HydrophobicContact CB-CG 4.39Å
54R97.9Very high93.7Very high14 Ų1432.3 Ų32.35%0.05317%0.171CC..EExtended strand (participates in β ladder)trans-132.6137.8162.5-78.5167-77.2170-1.9109D65 L66 F75 C139 V140R54-D65 IonicContact CZ-OD1 3.72Å; R54-D65 VanDerWaalsContact CZ-OD1 3.29Å; R54-D65 IonicContact NH1-OD1 2.81Å; R54-D65 PolarHBondContact NH1-OD1 3Å; R54-D65 IonicContact NH2-OD1 3.29Å; R54-D65 PolarHBondContact NH2-OD1 2.96Å; R54-L66 PolarHBondContact NH1-O 2.89Å; R54-F75 CarbonylContact C-O 3.56Å; R54-F75 VanDerWaalsContact CA-O 3.26Å; R54-F75 WeakPolarHBondContact CA-O 3.27Å; R54-C139 CarbonylContact O-C 3.47Å; R54-C139 WeakPolarHBondContact O-CA 3.4Å; R54-C139 VanDerWaalsContact O-CB 3.25Å; R54-C139 WeakPolarHBondContact O-CB 3.36Å; R54-V140 HydrophobicContact CB-CG1 3.71Å; R54-V140 HydrophobicContact CG-CG1 4.5Å; R54-V140 PolarHBondContact N-O 2.9Å; R54-V140 PolarHBondContact O-N 3.21Å
55V98.3Very high93.6Very high1 Ų134.4 Ų34.41%0.00618%0.183CC..EExtended strand (participates in β ladder)trans-123.7153.7177.3-62.70000110.3V45 G74 F75 I100 C139 L146V45-V55 HydrophobicContact CB-CG1 4.25Å; V45-V55 HydrophobicContact CG1-CG1 4.03Å; V45-V55 HydrophobicContact CG2-CB 4.39Å; V45-V55 HydrophobicContact CG2-CG1 4.11Å; V55-G74 CarbonylContact O-C 3.55Å; V55-G74 WeakPolarHBondContact O-CA 3.41Å; V55-F75 PolarHBondContact N-O 3.45Å; V55-F75 PolarHBondContact O-N 3.47Å; V55-I100 HydrophobicContact CG2-CB 4.31Å; V55-I100 HydrophobicContact CG2-CG2 3.84Å; V55-C139 HydrophobicContact CG1-CB 4.16Å; V55-L146 HydrophobicContact CG1-CD1 3.5Å; V55-L146 VanDerWaalsContact CG1-CD1 3.5Å
56G98.1Very high93.6Very high0 Ų034.6 Ų34.60%018%0.183CC..EExtended strand (participates in β ladder)trans154.7-138.6173.700000112.7Y43 F73 P137 A138Y43-G56 WeakPolarHBondContact OH-CA 3.47Å; Y43-G56 PolarHBondContact OH-N 3.45Å; Y43-G56 PolarHBondContact OH-O 2.92Å; G56-F73 CarbonylContact C-O 3.52Å; G56-F73 WeakPolarHBondContact CA-O 3.36Å; G56-P137 CarbonylContact O-C 3.51Å; G56-P137 WeakPolarHBondContact O-CA 3.41Å; G56-A138 PolarHBondContact N-O 2.79Å; G56-A138 PolarHBondContact O-N 3.36Å
57W98.2Very high93.3Very high0 Ų033.1 Ų33.10%017%0.173CC..EExtended strand (participates in β ladder)trans-129.1139.6-166.4-55.891.6000110.9L36 Y43 F73 C102 L104 L135 F136 P137 L166L36-W57 HydrophobicContact CD1-CH2 4.07Å; L36-W57 HydrophobicContact CD1-CZ3 3.98Å; Y43-W57 AromaticContact CD1-CH2 3.54Å; Y43-W57 HydrophobicContact CD1-CH2 3.54Å; Y43-W57 AromaticContact CD1-CZ2 3.52Å; Y43-W57 HydrophobicContact CD1-CZ2 3.52Å; Y43-W57 HydrophobicContact CD1-CZ3 4.31Å; Y43-W57 HydrophobicContact CE1-CD2 4.13Å; Y43-W57 AromaticContact CE1-CE2 3.6Å; Y43-W57 HydrophobicContact CE1-CE3 4.29Å; Y43-W57 AromaticContact CE1-CH2 3.55Å; Y43-W57 HydrophobicContact CE1-CH2 3.55Å; Y43-W57 AromaticContact CE1-CZ2 3.3Å; Y43-W57 HydrophobicContact CE1-CZ2 3.3Å; Y43-W57 HydrophobicContact CE1-CZ3 4.03Å; W57-F73 PolarHBondContact N-O 2.99Å; W57-F73 PolarHBondContact O-N 3.49Å; W57-C102 HydrophobicContact CZ2-CB 4.48Å; W57-L104 HydrophobicContact CD2-CB 4.04Å; W57-L104 HydrophobicContact CD2-CD2 3.9Å; W57-L104 HydrophobicContact CD2-CG 4.42Å; W57-L104 HydrophobicContact CE3-CB 4.42Å; W57-L104 HydrophobicContact CE3-CD2 3.62Å; W57-L104 HydrophobicContact CH2-CB 3.81Å; W57-L104 HydrophobicContact CH2-CD2 4Å; W57-L104 HydrophobicContact CZ2-CB 3.38Å; W57-L104 HydrophobicContact CZ2-CD2 4.28Å; W57-L104 HydrophobicContact CZ2-CG 4.44Å; W57-L104 HydrophobicContact CZ3-CB 4.31Å; W57-L104 HydrophobicContact CZ3-CD2 3.67Å; W57-L135 HydrophobicContact CB-CB 4.37Å; W57-L135 HydrophobicContact CB-CD2 4.44Å; W57-L135 HydrophobicContact CE3-CB 4.47Å; W57-F136 CarbonylContact C-O 3.51Å; W57-F136 WeakPolarHBondContact CA-O 3.48Å; W57-P137 HydrophobicContact CE3-CG 4.14Å; W57-P137 HydrophobicContact CH2-CG 4.28Å; W57-P137 HydrophobicContact CZ3-CG 3.66Å; W57-L166 HydrophobicContact CH2-CD1 3.83Å; W57-L166 HydrophobicContact CZ3-CD1 3.85Å
58S97.3Very high93.4Very high2 Ų234.1 Ų34.11%0.01418%0.179CC..EExtended strand (participates in β ladder)trans-145.4156.7173.665.80000112.4R31 F71 F136 A138R31-S58 WeakPolarHBondContact CD-OG 3.5Å; S58-F71 WeakPolarHBondContact CA-O 3.39Å; S58-F136 PolarHBondContact N-O 3.11Å; S58-F136 PolarHBondContact O-N 3.24Å; S58-A138 WeakPolarHBondContact OG-CB 3.14Å
59T95.8Very high93.7Very high2 Ų231.7 Ų31.71%0.01217%0.169CC..  trans-81.2170.2169.779.40000110R31 Q61 A62 F71 M130 Q133 L135R31-T59 PolarHBondContact NH1-O 3.06Å; T59-Q61 PolarHBondContact O-N 3.13Å; T59-Q61 PolarHBondContact OG1-N 3.01Å; T59-A62 WeakPolarHBondContact O-CB 3.2Å; T59-A62 PolarHBondContact O-N 2.95Å; T59-F71 PolarHBondContact N-O 2.85Å; T59-M130 HydrophobicContact CG2-CE 3.42Å; T59-M130 VanDerWaalsContact CG2-CE 3.42Å; T59-Q133 HydrophobicContact CG2-CB 3.89Å; T59-Q133 PolarHBondContact OG1-OE1 3.19Å; T59-L135 HydrophobicContact CG2-CD2 3.73Å
60M91.7Very high94.2Very high32 Ų3234.8 Ų34.816%0.15818%0.18CC..THydrogen-bonded Turntrans-62.3-21.9174.2-74.2-159.756.700114.2R31 A62 F136 Q178R31-M60 PolarHBondContact NH1-O 3.1Å; M60-A62 VanDerWaalsContact C-N 3.34Å; M60-F136 HydrophobicContact CG-CD2 4.08Å; M60-F136 HydrophobicContact CG-CE2 3.46Å; M60-F136 VanDerWaalsContact CG-CE2 3.46Å; M60-F136 HydrophobicContact CG-CZ 3.84Å; M60-F136 HydrophobicContact SD-CE2 4.23Å; M60-F136 HydrophobicContact SD-CZ 4.04Å; M60-Q178 HydrophobicContact CE-CB 3.33Å; M60-Q178 HydrophobicContact CE-CG 3.62Å; M60-Q178 VanDerWaalsContact CE-N 3.3Å; M60-Q178 HydrophobicContact SD-CB 3.96Å; M60-Q178 HydrophobicContact SD-CG 3.57Å; M60-Q178 VanDerWaalsContact SD-CG 3.57Å; M60-Q178 PolarHBondContact SD-N 2.89Å; M60-Q178 VanDerWaalsContact SD-N 3.4Å
61Q90.6Very high94.8Very high122 Ų12229.3 Ų29.357%0.5715%0.154SC*.THydrogen-bonded Turntrans-83.7-12.6-179.4-63.6176.7-6.600112.8T59 F71T59-Q61 PolarHBondContact O-N 3.13Å; T59-Q61 PolarHBondContact OG1-N 3.01Å; Q61-F71 HydrophobicContact CB-CD1 4.48Å; Q61-F71 HydrophobicContact CB-CD2 4.03Å; Q61-F71 HydrophobicContact CB-CE2 4.14Å; Q61-F71 HydrophobicContact CB-CG 4.19Å; Q61-F71 HydrophobicContact CB-CZ 4.38Å
62A92.7Very high95.2Very high7 Ų728.5 Ų28.56%0.05815%0.146CC..SBendtrans-64155178.900000111.5R31 T59 M60 F71R31-A62 PolarHBondContact NH1-O 3.06Å; T59-A62 WeakPolarHBondContact O-CB 3.2Å; T59-A62 PolarHBondContact O-N 2.95Å; M60-A62 VanDerWaalsContact C-N 3.34Å; A62-F71 HydrophobicContact CB-CB 3.78Å
63S92.8Very high95.4Very high51 Ų5125 Ų2536%0.35713%0.127SC..  trans-65.9162.2159.572.30000110.2D65 T68 D69S63-D65 PolarHBondContact O-N 3.37Å; S63-D65 PolarHBondContact OG-N 3.02Å; S63-D65 PolarHBondContact OG-O 3.04Å; S63-T68 PolarHBondContact OG-OG1 3.2Å; S63-D69 WeakPolarHBondContact CA-OD2 3.17Å; S63-D69 VanDerWaalsContact CB-OD2 3.26Å; S63-D69 WeakPolarHBondContact CB-OD2 3.22Å; S63-D69 PolarHBondContact N-OD2 3.26Å; S63-D69 PolarHBondContact OG-OD2 2.89Å
64L94.9Very high95.4Very high46 Ų4624.7 Ų24.724%0.24113%0.126CC..SBendtrans-81.46.2172.2-67.8175.7000112.9G29 R31G29-L64 VanDerWaalsContact CA-O 3.22Å; G29-L64 WeakPolarHBondContact CA-O 3.46Å; G29-L64 PolarHBondContact N-O 3.33Å; R31-L64 HydrophobicContact CG-CD2 4.19Å
65D95.3Very high95.4Very high49 Ų4924 Ų2426%0.26212%0.123SC..SBendtrans-99.682.4169.3-172.3-7.1000109.2R54 S63 G67 T68R54-D65 IonicContact CZ-OD1 3.72Å; R54-D65 VanDerWaalsContact CZ-OD1 3.29Å; R54-D65 IonicContact NH1-OD1 2.81Å; R54-D65 PolarHBondContact NH1-OD1 3Å; R54-D65 IonicContact NH2-OD1 3.29Å; R54-D65 PolarHBondContact NH2-OD1 2.96Å; S63-D65 PolarHBondContact O-N 3.37Å; S63-D65 PolarHBondContact OG-N 3.02Å; S63-D65 PolarHBondContact OG-O 3.04Å; D65-G67 PolarHBondContact O-N 3Å; D65-T68 HydrophobicContact CB-CG2 4.19Å; D65-T68 WeakPolarHBondContact CB-OG1 3.37Å; D65-T68 WeakPolarHBondContact O-CB 3.22Å; D65-T68 WeakPolarHBondContact O-CG2 3.45Å; D65-T68 PolarHBondContact O-N 3.02Å; D65-T68 VanDerWaalsContact O-N 3.09Å; D65-T68 PolarHBondContact O-OG1 3.29Å; D65-T68 VanDerWaalsContact OD1-CG2 3.32Å; D65-T68 WeakPolarHBondContact OD1-CG2 3.49Å
66L97.1Very high95.4Very high3 Ų324.1 Ų24.12%0.01612%0.124CC..THydrogen-bonded Turntrans-52.1125.4-168.2-178.164.2000113.1R54 A138 V140R54-L66 PolarHBondContact NH1-O 2.89Å; L66-A138 HydrophobicContact CD1-CB 3.95Å; L66-A138 HydrophobicContact CD2-CB 4.2Å; L66-V140 HydrophobicContact CB-CB 4.33Å; L66-V140 HydrophobicContact CB-CG1 3.92Å
67G92.9Very high95.2Very high0 Ų024.7 Ų24.70%013%0.13CC..THydrogen-bonded Turntrans87.5-0.3177.400000114.9D65 S82 H83 N84 K85D65-G67 PolarHBondContact O-N 3Å; G67-S82 WeakPolarHBondContact CA-O 3.48Å; G67-H83 CarbonylContact O-C 3.6Å; G67-H83 VanDerWaalsContact O-C 3.24Å; G67-H83 WeakPolarHBondContact O-CA 3.49Å; G67-H83 PolarHBondContact O-N 3.4Å; G67-N84 PolarHBondContact O-N 3.33Å; G67-N84 VanDerWaalsContact O-N 3.12Å; G67-K85 PolarHBondContact O-N 2.89Å; G67-K85 VanDerWaalsContact O-N 3.12Å
68T95.1Very high95.1Very high24 Ų2427.8 Ų27.815%0.14715%0.149CC..SBendtrans-91.94.1176.368.60000114.1S63 D65 K85 F87S63-T68 PolarHBondContact OG-OG1 3.2Å; D65-T68 HydrophobicContact CB-CG2 4.19Å; D65-T68 WeakPolarHBondContact CB-OG1 3.37Å; D65-T68 WeakPolarHBondContact O-CB 3.22Å; D65-T68 WeakPolarHBondContact O-CG2 3.45Å; D65-T68 PolarHBondContact O-N 3.02Å; D65-T68 VanDerWaalsContact O-N 3.09Å; D65-T68 PolarHBondContact O-OG1 3.29Å; D65-T68 VanDerWaalsContact OD1-CG2 3.32Å; D65-T68 WeakPolarHBondContact OD1-CG2 3.49Å; T68-K85 WeakPolarHBondContact O-CE 3.37Å; T68-K85 WeakPolarHBondContact O-CG 3.15Å; T68-F87 HydrophobicContact CG2-CZ 4.37Å
69D93.2Very high95Very high26 Ų2627.8 Ų27.814%0.13915%0.149CC..SBendtrans-136.7173.1174.261.861.7000110.6S63 F71 G72 N84S63-D69 WeakPolarHBondContact CA-OD2 3.17Å; S63-D69 VanDerWaalsContact CB-OD2 3.26Å; S63-D69 WeakPolarHBondContact CB-OD2 3.22Å; S63-D69 PolarHBondContact N-OD2 3.26Å; S63-D69 PolarHBondContact OG-OD2 2.89Å; D69-F71 PolarHBondContact O-N 3.05Å; D69-F71 VanDerWaalsContact OD1-CA 3.29Å; D69-F71 WeakPolarHBondContact OD1-CA 3.47Å; D69-F71 WeakPolarHBondContact OD1-CB 3.26Å; D69-F71 PolarHBondContact OD1-N 2.75Å; D69-G72 PolarHBondContact OD1-N 2.8Å; D69-N84 WeakPolarHBondContact O-CA 3.45Å; D69-N84 PolarHBondContact O-N 2.86Å
70K94.3Very high95.1Very high105 Ų10531.5 Ų31.546%0.45717%0.165SC..THydrogen-bonded Turntrans-74.50.8-178.368.2-177.5-176-178.10114.8H83 N84 M130K70-H83 PolarHBondContact O-CE1 2.85Å; K70-H83 VanDerWaalsContact O-CE1 3.23Å; K70-N84 HydrophobicContact CB-CB 4.47Å; K70-M130 VanDerWaalsContact O-SD 3.37Å
71F96.3Very high95.4Very high33 Ų3332.1 Ų32.115%0.14517%0.167CC..THydrogen-bonded Turntrans-115.9-2.1-174.2-59-64.4000113.5S58 T59 Q61 A62 D69 M130S58-F71 WeakPolarHBondContact CA-O 3.39Å; T59-F71 PolarHBondContact N-O 2.85Å; Q61-F71 HydrophobicContact CB-CD1 4.48Å; Q61-F71 HydrophobicContact CB-CD2 4.03Å; Q61-F71 HydrophobicContact CB-CE2 4.14Å; Q61-F71 HydrophobicContact CB-CG 4.19Å; Q61-F71 HydrophobicContact CB-CZ 4.38Å; A62-F71 HydrophobicContact CB-CB 3.78Å; D69-F71 PolarHBondContact O-N 3.05Å; D69-F71 VanDerWaalsContact OD1-CA 3.29Å; D69-F71 WeakPolarHBondContact OD1-CA 3.47Å; D69-F71 WeakPolarHBondContact OD1-CB 3.26Å; D69-F71 PolarHBondContact OD1-N 2.75Å; F71-M130 HydrophobicContact CB-CE 4.48Å; F71-M130 WeakPolarHBondContact O-CE 3.45Å
72G96.3Very high95.7Very high0 Ų026.3 Ų26.30%014%0.14CC..EExtended strand (participates in β ladder)trans-122146178.100000113.5D69 H83D69-G72 PolarHBondContact OD1-N 2.8Å; G72-H83 PolarHBondContact O-ND1 2.8Å
73F97.8Very high95.9Very high2 Ų227.9 Ų27.91%0.00915%0.146CC..EExtended strand (participates in β ladder)trans-123.7111.3176.5-54.6-74.8000108.5G56 W57 H83 V111 F124 I126 M130 L135G56-F73 CarbonylContact C-O 3.52Å; G56-F73 WeakPolarHBondContact CA-O 3.36Å; W57-F73 PolarHBondContact N-O 2.99Å; W57-F73 PolarHBondContact O-N 3.49Å; F73-H83 HydrophobicContact CD1-CB 4.4Å; F73-H83 AromaticContact CD1-ND1 3.49Å; F73-H83 WeakPolarHBondContact CD1-ND1 3.46Å; F73-H83 AromaticContact CE1-CE1 3.47Å; F73-H83 VanDerWaalsContact CE1-CE1 3.47Å; F73-H83 WeakPolarHBondContact CE1-CE1 3.41Å; F73-H83 AromaticContact CE1-ND1 3.38Å; F73-H83 WeakPolarHBondContact CE1-ND1 3.37Å; F73-V111 HydrophobicContact CD2-CG2 4.49Å; F73-F124 HydrophobicContact CB-CD2 3.77Å; F73-F124 HydrophobicContact CB-CE2 3.77Å; F73-F124 HydrophobicContact CB-CG 4.33Å; F73-F124 HydrophobicContact CB-CZ 4.34Å; F73-F124 HydrophobicContact CD1-CB 3.85Å; F73-F124 AromaticContact CD1-CD1 3.86Å; F73-F124 HydrophobicContact CD1-CD1 3.86Å; F73-F124 AromaticContact CD1-CD2 3.97Å; F73-F124 HydrophobicContact CD1-CD2 3.97Å; F73-F124 HydrophobicContact CD1-CE1 4.35Å; F73-F124 HydrophobicContact CD1-CE2 4.44Å; F73-F124 AromaticContact CD1-CG 3.63Å; F73-F124 HydrophobicContact CD1-CG 3.63Å; F73-F124 HydrophobicContact CE1-CB 4.2Å; F73-F124 HydrophobicContact CE1-CG 4.38Å; F73-F124 HydrophobicContact CG-CD2 4.2Å; F73-F124 HydrophobicContact CG-CG 4.3Å; F73-I126 HydrophobicContact CE2-CG1 4.41Å; F73-I126 HydrophobicContact CZ-CG1 4.47Å; F73-M130 HydrophobicContact CE2-CE 3.56Å; F73-M130 HydrophobicContact CE2-SD 4.18Å; F73-M130 HydrophobicContact CZ-CE 3.83Å; F73-M130 HydrophobicContact CZ-SD 3.81Å; F73-L135 HydrophobicContact CD2-CD2 4.36Å; F73-L135 HydrophobicContact CE2-CD2 4.15Å
74G97.6Very high96Very high0 Ų029.3 Ų29.30%015%0.15CC..EExtended strand (participates in β ladder)trans-115.9146.7-17800000112.6V55 K81 S82V55-G74 CarbonylContact O-C 3.55Å; V55-G74 WeakPolarHBondContact O-CA 3.41Å; G74-K81 CarbonylContact O-C 3.5Å; G74-K81 WeakPolarHBondContact O-CA 3.48Å; G74-S82 PolarHBondContact N-O 3.39Å; G74-S82 PolarHBondContact O-N 3Å; G74-S82 PolarHBondContact O-OG 3.36Å
75F98.4Very high95.9Very high0 Ų034.5 Ų34.50%017%0.17CC..EExtended strand (participates in β ladder)trans-120.1122.8162.7176.6-131.7000108.4R54 V55 K80 Y90 F94 I100 F113 L120R54-F75 CarbonylContact C-O 3.56Å; R54-F75 VanDerWaalsContact CA-O 3.26Å; R54-F75 WeakPolarHBondContact CA-O 3.27Å; V55-F75 PolarHBondContact N-O 3.45Å; V55-F75 PolarHBondContact O-N 3.47Å; F75-K80 WeakPolarHBondContact CD2-O 3.44Å; F75-Y90 AromaticContact CD2-CD1 3.73Å; F75-Y90 HydrophobicContact CD2-CD1 3.73Å; F75-Y90 HydrophobicContact CD2-CE1 4.24Å; F75-Y90 AromaticContact CE2-CD1 3.78Å; F75-Y90 HydrophobicContact CE2-CD1 3.78Å; F75-Y90 HydrophobicContact CE2-CE1 4.35Å; F75-Y90 HydrophobicContact CG-CD1 4.43Å; F75-F94 HydrophobicContact CD1-CD1 4.24Å; F75-F94 AromaticContact CD1-CE1 3.54Å; F75-F94 HydrophobicContact CD1-CE1 3.54Å; F75-F94 HydrophobicContact CD1-CZ 4.31Å; F75-F94 HydrophobicContact CD2-CE1 4.45Å; F75-F94 AromaticContact CE1-CD1 3.56Å; F75-F94 HydrophobicContact CE1-CD1 3.56Å; F75-F94 AromaticContact CE1-CE1 3.34Å; F75-F94 HydrophobicContact CE1-CE1 3.34Å; F75-F94 HydrophobicContact CE1-CZ 4.42Å; F75-F94 HydrophobicContact CE2-CE1 4.28Å; F75-F94 HydrophobicContact CG-CE1 4.1Å; F75-F94 AromaticContact CZ-CD1 3.76Å; F75-F94 HydrophobicContact CZ-CD1 3.76Å; F75-F94 AromaticContact CZ-CE1 3.74Å; F75-F94 HydrophobicContact CZ-CE1 3.74Å; F75-I100 HydrophobicContact CD1-CG2 4.06Å; F75-I100 HydrophobicContact CE1-CD1 4.32Å; F75-I100 HydrophobicContact CE1-CG2 4.41Å; F75-F113 HydrophobicContact CB-CD1 3.94Å; F75-F113 HydrophobicContact CB-CD2 3.71Å; F75-F113 HydrophobicContact CB-CE1 3.9Å; F75-F113 HydrophobicContact CB-CE2 3.69Å; F75-F113 HydrophobicContact CB-CG 3.84Å; F75-F113 HydrophobicContact CB-CZ 3.78Å; F75-F113 HydrophobicContact CD1-CB 3.86Å; F75-F113 HydrophobicContact CD1-CD1 4.2Å; F75-F113 HydrophobicContact CD1-CD2 4.4Å; F75-F113 AromaticContact CD1-CG 3.9Å; F75-F113 HydrophobicContact CD1-CG 3.9Å; F75-F113 HydrophobicContact CE1-CB 4.36Å; F75-F113 HydrophobicContact CG-CB 4.42Å; F75-F113 HydrophobicContact CG-CD1 4.48Å; F75-F113 HydrophobicContact CG-CD2 4.14Å; F75-F113 HydrophobicContact CG-CG 4.09Å; F75-L120 HydrophobicContact CE1-CD1 3.68Å; F75-L120 HydrophobicContact CZ-CD1 3.64Å
76G96.8Very high95.9Very high3 Ų337.9 Ų37.93%0.03118%0.184CC..EExtended strand (participates in β ladder)trans-105.5154.1-170.400000114.1C53 T78 G79 K80 F94C53-G76 CarbonylContact O-C 3.44Å; C53-G76 VanDerWaalsContact O-CA 3.23Å; C53-G76 WeakPolarHBondContact O-CA 3.49Å; G76-T78 PolarHBondContact O-N 3.05Å; G76-G79 PolarHBondContact O-N 2.83Å; G76-K80 PolarHBondContact N-O 3.41Å; G76-F94 WeakPolarHBondContact O-CE1 3.35Å
77G95.2Very high95.9Very high11 Ų1142.3 Ų42.311%0.11320%0.204CC..THydrogen-bonded Turntrans-55.3-19.4178.900000114.4C53 G79 E93 F94C53-G77 PolarHBondContact O-N 3.12Å; G77-G79 PolarHBondContact O-N 2.86Å; G77-E93 CarbonylContact O-C 3.51Å; G77-E93 WeakPolarHBondContact O-CA 3.45Å; G77-E93 WeakPolarHBondContact O-CB 3.39Å; G77-F94 VanDerWaalsContact CA-O 3.3Å; G77-F94 WeakPolarHBondContact CA-O 3.49Å; G77-F94 PolarHBondContact O-N 3.09Å
78T95.1Very high96.1Very high65 Ų6546.1 Ų46.140%0.39922%0.224SC..THydrogen-bonded Turntrans-82.517173.371.70000113.7L52 G76 K80L52-T78 HydrophobicContact CD2-CG2 4.01Å; G76-T78 PolarHBondContact O-N 3.05Å; T78-K80 PolarHBondContact O-N 3.37Å
79G96.1Very high96.2Very high2 Ų251.3 Ų51.32%0.02125%0.251CS..SBendtrans72.48.5178.300000115.1G76 G77 Y90 G91 E92G76-G79 PolarHBondContact O-N 2.83Å; G77-G79 PolarHBondContact O-N 2.86Å; G79-Y90 PolarHBondContact O-N 3.07Å; G79-G91 WeakPolarHBondContact CA-O 3.45Å; G79-G91 PolarHBondContact O-N 3.12Å; G79-G91 VanDerWaalsContact O-O 3.08Å; G79-E92 WeakPolarHBondContact CA-O 3.39Å
80K97.6Very high96.3Very high80 Ų8052 Ų5235%0.34825%0.252SS..EExtended strand (participates in β ladder)trans-102.8140.1-176.6-65.8-175.9-177.6-176.60111.8F75 G76 T78 F87 D88 N89F75-K80 WeakPolarHBondContact CD2-O 3.44Å; G76-K80 PolarHBondContact N-O 3.41Å; T78-K80 PolarHBondContact O-N 3.37Å; K80-F87 HydrophobicContact CD-CB 4.17Å; K80-D88 CarbonylContact C-O 3.59Å; K80-D88 WeakPolarHBondContact CA-O 3.42Å; K80-D88 WeakPolarHBondContact CB-O 3.12Å; K80-N89 WeakPolarHBondContact CE-OD1 3.37Å
81K97.7Very high96.3Very high46 Ų4648.2 Ų48.220%0.224%0.242CC..EExtended strand (participates in β ladder)trans-88143.2165.173177.4178.3179.20109.1G74 F87 D88 Y90 A123 F124G74-K81 CarbonylContact O-C 3.5Å; G74-K81 WeakPolarHBondContact O-CA 3.48Å; K81-F87 WeakPolarHBondContact O-CA 3.47Å; K81-D88 HydrophobicContact CG-CB 4.16Å; K81-D88 PolarHBondContact N-O 3.27Å; K81-D88 PolarHBondContact O-N 3.22Å; K81-Y90 HydrophobicContact CB-CD1 4.13Å; K81-Y90 HydrophobicContact CB-CG 4.03Å; K81-Y90 HydrophobicContact CD-CD2 4.16Å; K81-Y90 HydrophobicContact CD-CG 4Å; K81-Y90 HydrophobicContact CG-CG 4.27Å; K81-A123 HydrophobicContact CD-CB 4.46Å; K81-A123 VanDerWaalsContact CD-O 3.29Å; K81-A123 WeakPolarHBondContact CD-O 3.33Å; K81-A123 PolarHBondContact NZ-O 3.22Å; K81-F124 HydrophobicContact CB-CE1 4.14Å; K81-F124 HydrophobicContact CB-CE2 4.17Å; K81-F124 HydrophobicContact CB-CZ 3.57Å; K81-F124 HydrophobicContact CD-CD1 4.44Å; K81-F124 HydrophobicContact CD-CE1 3.96Å; K81-F124 HydrophobicContact CD-CZ 4.15Å; K81-F124 HydrophobicContact CG-CE1 4.09Å; K81-F124 HydrophobicContact CG-CZ 4.05Å
82S97.6Very high96.1Very high0 Ų051 Ų510%026%0.256CS..EExtended strand (participates in β ladder)trans-132128.6-175.761.60000112.8G67 G74 Q86G67-S82 WeakPolarHBondContact CA-O 3.48Å; G74-S82 PolarHBondContact N-O 3.39Å; G74-S82 PolarHBondContact O-N 3Å; G74-S82 PolarHBondContact O-OG 3.36Å; S82-Q86 WeakPolarHBondContact CA-O 3.49Å
83H96.4Very high96.1Very high39 Ų3957.6 Ų57.618%0.18129%0.287CS..EExtended strand (participates in β ladder)trans-151.7135.7173.1177.872.3000109.3G67 K70 G72 F73 K85 Q86 F124G67-H83 CarbonylContact O-C 3.6Å; G67-H83 VanDerWaalsContact O-C 3.24Å; G67-H83 WeakPolarHBondContact O-CA 3.49Å; G67-H83 PolarHBondContact O-N 3.4Å; K70-H83 PolarHBondContact O-CE1 2.85Å; K70-H83 VanDerWaalsContact O-CE1 3.23Å; G72-H83 PolarHBondContact O-ND1 2.8Å; F73-H83 HydrophobicContact CD1-CB 4.4Å; F73-H83 AromaticContact CD1-ND1 3.49Å; F73-H83 WeakPolarHBondContact CD1-ND1 3.46Å; F73-H83 AromaticContact CE1-CE1 3.47Å; F73-H83 VanDerWaalsContact CE1-CE1 3.47Å; F73-H83 WeakPolarHBondContact CE1-CE1 3.41Å; F73-H83 AromaticContact CE1-ND1 3.38Å; F73-H83 WeakPolarHBondContact CE1-ND1 3.37Å; H83-K85 VanDerWaalsContact C-N 3.26Å; H83-K85 PolarHBondContact O-N 3.34Å; H83-Q86 PolarHBondContact N-O 3.24Å; H83-Q86 VanDerWaalsContact N-O 3.13Å; H83-Q86 WeakPolarHBondContact O-CB 3.47Å; H83-Q86 PolarHBondContact O-N 3.23Å; H83-F124 HydrophobicContact CB-CD1 4.23Å; H83-F124 HydrophobicContact CB-CE1 3.7Å; H83-F124 HydrophobicContact CB-CZ 4.43Å
84N95.4Very high96Very high82 Ų8257.8 Ų57.844%0.43929%0.288SS..THydrogen-bonded Turntrans51.241178.2-164.238000114.5G67 D69 K70 Q86G67-N84 PolarHBondContact O-N 3.33Å; G67-N84 VanDerWaalsContact O-N 3.12Å; D69-N84 WeakPolarHBondContact O-CA 3.45Å; D69-N84 PolarHBondContact O-N 2.86Å; K70-N84 HydrophobicContact CB-CB 4.47Å; N84-Q86 PolarHBondContact O-N 2.9Å
85K92.4Very high95.7Very high155 Ų15560.8 Ų60.867%0.67431%0.306SS*.THydrogen-bonded Turntrans6310.7-175.7-49.9-173177178.70115.3G67 T68 H83 F87G67-K85 PolarHBondContact O-N 2.89Å; G67-K85 VanDerWaalsContact O-N 3.12Å; T68-K85 WeakPolarHBondContact O-CE 3.37Å; T68-K85 WeakPolarHBondContact O-CG 3.15Å; H83-K85 VanDerWaalsContact C-N 3.26Å; H83-K85 PolarHBondContact O-N 3.34Å; K85-F87 WeakPolarHBondContact O-CD2 3.46Å; K85-F87 WeakPolarHBondContact O-CE2 3.3Å
86Q95.4Very high95.4Very high119 Ų11964 Ų6456%0.55632%0.321SS*.EExtended strand (participates in β ladder)trans-90.9134.7168.7-62.7-180-12.500108.6S82 H83 N84S82-Q86 WeakPolarHBondContact CA-O 3.49Å; H83-Q86 PolarHBondContact N-O 3.24Å; H83-Q86 VanDerWaalsContact N-O 3.13Å; H83-Q86 WeakPolarHBondContact O-CB 3.47Å; H83-Q86 PolarHBondContact O-N 3.23Å; N84-Q86 PolarHBondContact O-N 2.9Å
87F96.4Very high95.1Very high96 Ų9670.6 Ų70.642%0.42135%0.351SS..EExtended strand (participates in β ladder)trans-127.494.3-175.7-65.4-92.5000109.3T68 K80 K81 K85T68-F87 HydrophobicContact CG2-CZ 4.37Å; K80-F87 HydrophobicContact CD-CB 4.17Å; K81-F87 WeakPolarHBondContact O-CA 3.47Å; K85-F87 WeakPolarHBondContact O-CD2 3.46Å; K85-F87 WeakPolarHBondContact O-CE2 3.3Å
88D96.4Very high95.2Very high80 Ų8071.1 Ų71.143%0.42835%0.351SS..EExtended strand (participates in β ladder)trans-102.9145.7-174.1-56-49.7000110.9K80 K81 Y90K80-D88 CarbonylContact C-O 3.59Å; K80-D88 WeakPolarHBondContact CA-O 3.42Å; K80-D88 WeakPolarHBondContact CB-O 3.12Å; K81-D88 HydrophobicContact CG-CB 4.16Å; K81-D88 PolarHBondContact N-O 3.27Å; K81-D88 PolarHBondContact O-N 3.22Å; D88-Y90 PolarHBondContact O-N 3.15Å
89N97.2Very high95.3Very high134 Ų13468.1 Ų68.172%0.71733%0.333SS*.EExtended strand (participates in β ladder)trans-62.9135.2170.8-65.9-17.4000109.3K80K80-N89 WeakPolarHBondContact CE-OD1 3.37Å
90Y96.7Very high95.4Very high41 Ų4168 Ų6816%0.16133%0.332CS..  trans-143.3-50.9-176.4165.3-113.3000112.3F75 G79 K81 D88 F113 L120 G121 L122 A123F75-Y90 AromaticContact CD2-CD1 3.73Å; F75-Y90 HydrophobicContact CD2-CD1 3.73Å; F75-Y90 HydrophobicContact CD2-CE1 4.24Å; F75-Y90 AromaticContact CE2-CD1 3.78Å; F75-Y90 HydrophobicContact CE2-CD1 3.78Å; F75-Y90 HydrophobicContact CE2-CE1 4.35Å; F75-Y90 HydrophobicContact CG-CD1 4.43Å; G79-Y90 PolarHBondContact O-N 3.07Å; K81-Y90 HydrophobicContact CB-CD1 4.13Å; K81-Y90 HydrophobicContact CB-CG 4.03Å; K81-Y90 HydrophobicContact CD-CD2 4.16Å; K81-Y90 HydrophobicContact CD-CG 4Å; K81-Y90 HydrophobicContact CG-CG 4.27Å; D88-Y90 PolarHBondContact O-N 3.15Å; Y90-F113 HydrophobicContact CE1-CB 4.18Å; Y90-F113 AromaticContact CE1-CD2 3.82Å; Y90-F113 HydrophobicContact CE1-CD2 3.82Å; Y90-F113 HydrophobicContact CE1-CG 4.46Å; Y90-F113 PolarHBondContact OH-N 2.84Å; Y90-F113 VanDerWaalsContact OH-N 3.15Å; Y90-L120 HydrophobicContact CE1-CB 3.9Å; Y90-L120 HydrophobicContact CE1-CD1 4.17Å; Y90-L120 HydrophobicContact CE2-CB 4.39Å; Y90-L120 WeakPolarHBondContact CE2-O 3.24Å; Y90-G121 PolarHBondContact OH-O 2.79Å; Y90-L122 WeakPolarHBondContact CE2-O 3.3Å; Y90-A123 HydrophobicContact CD1-CB 4.45Å; Y90-A123 HydrophobicContact CD2-CB 4.34Å; Y90-A123 HydrophobicContact CE1-CB 3.9Å; Y90-A123 HydrophobicContact CE2-CB 3.79Å
91G93.4Very high95.5Very high24 Ų2464.2 Ų64.225%0.24732%0.316CS..SBendtrans-131.6-169.4-177.800000112G79G79-G91 WeakPolarHBondContact CA-O 3.45Å; G79-G91 PolarHBondContact O-N 3.12Å; G79-G91 VanDerWaalsContact O-O 3.08Å
92E92.6Very high95.5Very high92 Ų9262 Ų6243%0.4331%0.306SS..  trans-80151.8172.6-66.3168.1-159.400110.4G79 K115 K118G79-E92 WeakPolarHBondContact CA-O 3.39Å; E92-K115 HydrophobicContact CB-CD 4.36Å; E92-K118 IonicContact OE1-NZ 3.96Å; E92-K118 PolarHBondContact OE1-NZ 3.1Å
93E95.1Very high95.5Very high138 Ų13862.9 Ų62.965%0.64531%0.31SS*.  trans-58.3148.4170.1-57.1-169.3157.400110.6G77 K115G77-E93 CarbonylContact O-C 3.51Å; G77-E93 WeakPolarHBondContact O-CA 3.45Å; G77-E93 WeakPolarHBondContact O-CB 3.39Å; E93-K115 WeakPolarHBondContact O-CE 3.49Å; E93-K115 PolarHBondContact O-NZ 3.18Å
94F95.8Very high95.6Very high7 Ų761 Ų613%0.03130%0.301CS..  trans-141148.117867.4-96000111.5C53 F75 G76 G77 D98 I100 K115C53-F94 VanDerWaalsContact SG-CE2 3.53Å; F75-F94 HydrophobicContact CD1-CD1 4.24Å; F75-F94 AromaticContact CD1-CE1 3.54Å; F75-F94 HydrophobicContact CD1-CE1 3.54Å; F75-F94 HydrophobicContact CD1-CZ 4.31Å; F75-F94 HydrophobicContact CD2-CE1 4.45Å; F75-F94 AromaticContact CE1-CD1 3.56Å; F75-F94 HydrophobicContact CE1-CD1 3.56Å; F75-F94 AromaticContact CE1-CE1 3.34Å; F75-F94 HydrophobicContact CE1-CE1 3.34Å; F75-F94 HydrophobicContact CE1-CZ 4.42Å; F75-F94 HydrophobicContact CE2-CE1 4.28Å; F75-F94 HydrophobicContact CG-CE1 4.1Å; F75-F94 AromaticContact CZ-CD1 3.76Å; F75-F94 HydrophobicContact CZ-CD1 3.76Å; F75-F94 AromaticContact CZ-CE1 3.74Å; F75-F94 HydrophobicContact CZ-CE1 3.74Å; G76-F94 WeakPolarHBondContact O-CE1 3.35Å; G77-F94 VanDerWaalsContact CA-O 3.3Å; G77-F94 WeakPolarHBondContact CA-O 3.49Å; G77-F94 PolarHBondContact O-N 3.09Å; F94-D98 WeakPolarHBondContact CA-OD2 3.49Å; F94-D98 HydrophobicContact CB-CB 3.96Å; F94-D98 WeakPolarHBondContact CB-OD2 3.32Å; F94-I100 HydrophobicContact CB-CD1 3.89Å; F94-I100 HydrophobicContact CD1-CD1 3.77Å; F94-I100 HydrophobicContact CD1-CG1 4.22Å; F94-I100 HydrophobicContact CD2-CD1 3.82Å; F94-I100 HydrophobicContact CD2-CG1 3.69Å; F94-I100 HydrophobicContact CE1-CD1 4.2Å; F94-I100 HydrophobicContact CE1-CG1 4.21Å; F94-I100 HydrophobicContact CE2-CD1 4.24Å; F94-I100 HydrophobicContact CE2-CG1 3.69Å; F94-I100 HydrophobicContact CG-CD1 3.56Å; F94-I100 HydrophobicContact CG-CG1 3.97Å; F94-I100 HydrophobicContact CZ-CD1 4.42Å; F94-I100 HydrophobicContact CZ-CG1 3.96Å; F94-K115 HydrophobicContact CB-CD 4.12Å; F94-K115 HydrophobicContact CB-CG 4.47Å
95T93Very high95.6Very high62 Ų6257.5 Ų57.538%0.3828%0.282SS..  trans-152.1-164-174.3-1670000110.8C47 H97 D98C47-T95 WeakPolarHBondContact CB-O 3.42Å; T95-H97 PolarHBondContact O-N 2.84Å; T95-D98 PolarHBondContact N-OD2 3.37Å; T95-D98 VanDerWaalsContact O-CB 3.26Å; T95-D98 WeakPolarHBondContact O-CB 3.49Å; T95-D98 PolarHBondContact O-N 3.34Å
96M90.6Very high95.6Very high67 Ų6751.3 Ų51.333%0.3326%0.256SS..THydrogen-bonded Turntrans-38.4133.4174.8-168.8177-177.600112.4D49 Q50 D98D49-M96 PolarHBondContact O-N 3.06Å; Q50-M96 HydrophobicContact CG-CB 4.21Å; Q50-M96 HydrophobicContact CG-SD 4.41Å; M96-D98 VanDerWaalsContact C-N 3.26Å; M96-D98 PolarHBondContact O-N 3.1Å
97H90.8Very high95.4Very high142 Ų14250.8 Ų50.866%0.65726%0.257SS*.THydrogen-bonded Turntrans75.9-11.3-175.9-49.3-61.9000116.9C47 T95C47-H97 PolarHBondContact O-N 2.94Å; T95-H97 PolarHBondContact O-N 2.84Å
98D97.3Very high95.3Very high22 Ų2252.6 Ų52.612%0.11827%0.265CS..  trans-75.9148.8170.7-68.5-47.5000111.7C47 F94 T95 M96 K115 N116C47-D98 PolarHBondContact N-O 3.35Å; F94-D98 WeakPolarHBondContact CA-OD2 3.49Å; F94-D98 HydrophobicContact CB-CB 3.96Å; F94-D98 WeakPolarHBondContact CB-OD2 3.32Å; T95-D98 PolarHBondContact N-OD2 3.37Å; T95-D98 VanDerWaalsContact O-CB 3.26Å; T95-D98 WeakPolarHBondContact O-CB 3.49Å; T95-D98 PolarHBondContact O-N 3.34Å; M96-D98 VanDerWaalsContact C-N 3.26Å; M96-D98 PolarHBondContact O-N 3.1Å; D98-K115 WeakPolarHBondContact OD1-CE 3.41Å; D98-K115 IonicContact OD1-NZ 3.37Å; D98-K115 WeakPolarHBondContact OD2-CE 3.32Å; D98-K115 IonicContact OD2-NZ 3.32Å; D98-K115 PolarHBondContact OD2-NZ 3.29Å; D98-N116 WeakPolarHBondContact CA-OD1 3.38Å; D98-N116 PolarHBondContact OD1-ND2 3.18Å
99T97.9Very high95.2Very high2 Ų249 Ų491%0.01225%0.247CC..EExtended strand (participates in β ladder)trans-121.3126.4173.5-55.70000109.9E44 V45 S46 N116 F157E44-T99 HydrophobicContact CB-CG2 4.09Å; E44-T99 HydrophobicContact CG-CG2 4.13Å; V45-T99 CarbonylContact O-C 3.53Å; V45-T99 WeakPolarHBondContact O-CA 3.4Å; S46-T99 PolarHBondContact OG-OG1 2.95Å; T99-N116 PolarHBondContact N-OD1 2.63Å; T99-N116 PolarHBondContact O-N 2.69Å; T99-F157 HydrophobicContact CG2-CD2 4.14Å; T99-F157 HydrophobicContact CG2-CE2 4.39Å
100I98.5Very high95.2Very high0 Ų045.7 Ų45.70%023%0.227CC..EExtended strand (participates in β ladder)trans-104.7120.3-178.1-54.3-52.8000109.8E44 V45 V55 F75 F94 F113 S114 K115E44-I100 CarbonylContact C-O 3.47Å; E44-I100 WeakPolarHBondContact CA-O 3.47Å; V45-I100 PolarHBondContact N-O 2.72Å; V45-I100 PolarHBondContact O-N 3.08Å; V55-I100 HydrophobicContact CG2-CB 4.31Å; V55-I100 HydrophobicContact CG2-CG2 3.84Å; F75-I100 HydrophobicContact CD1-CG2 4.06Å; F75-I100 HydrophobicContact CE1-CD1 4.32Å; F75-I100 HydrophobicContact CE1-CG2 4.41Å; F94-I100 HydrophobicContact CB-CD1 3.89Å; F94-I100 HydrophobicContact CD1-CD1 3.77Å; F94-I100 HydrophobicContact CD1-CG1 4.22Å; F94-I100 HydrophobicContact CD2-CD1 3.82Å; F94-I100 HydrophobicContact CD2-CG1 3.69Å; F94-I100 HydrophobicContact CE1-CD1 4.2Å; F94-I100 HydrophobicContact CE1-CG1 4.21Å; F94-I100 HydrophobicContact CE2-CD1 4.24Å; F94-I100 HydrophobicContact CE2-CG1 3.69Å; F94-I100 HydrophobicContact CG-CD1 3.56Å; F94-I100 HydrophobicContact CG-CG1 3.97Å; F94-I100 HydrophobicContact CZ-CD1 4.42Å; F94-I100 HydrophobicContact CZ-CG1 3.96Å; I100-F113 HydrophobicContact CG2-CB 4.48Å; I100-F113 HydrophobicContact CG2-CD1 4.23Å; I100-S114 CarbonylContact C-O 3.56Å; I100-S114 VanDerWaalsContact CA-O 3.3Å; I100-S114 WeakPolarHBondContact CA-O 3.42Å; I100-K115 HydrophobicContact CD1-CB 4.06Å; I100-K115 HydrophobicContact CD1-CG 3.98Å
101G98.2Very high95.2Very high1 Ų143.7 Ų43.71%0.0122%0.219CC..EExtended strand (participates in β ladder)trans-85.8124.1170.700000110.5Y42 F113 S114Y42-G101 VanDerWaalsContact CE2-CA 3.42Å; G101-F113 CarbonylContact O-C 3.52Å; G101-F113 WeakPolarHBondContact O-CA 3.29Å; G101-S114 WeakPolarHBondContact CA-OG 3.37Å; G101-S114 PolarHBondContact N-O 2.66Å; G101-S114 PolarHBondContact O-N 3.07Å
102C98.3Very high95.4Very high0 Ų044.3 Ų44.30%022%0.215CC..EExtended strand (participates in β ladder)trans-108.4113.8-178.3-62.90000109.7Y42 Y43 W57 F113Y42-C102 WeakPolarHBondContact CA-O 3.36Å; Y43-C102 HydrophobicContact CD1-CB 3.8Å; Y43-C102 HydrophobicContact CD2-CB 4.12Å; Y43-C102 HydrophobicContact CE1-CB 3.36Å; Y43-C102 HydrophobicContact CE2-CB 3.71Å; Y43-C102 HydrophobicContact CG-CB 4.14Å; Y43-C102 VanDerWaalsContact CZ-SG 3.56Å; Y43-C102 PolarHBondContact N-O 3.34Å; Y43-C102 PolarHBondContact O-N 2.82Å; Y43-C102 PolarHBondContact OH-SG 2.8Å; W57-C102 HydrophobicContact CZ2-CB 4.48Å; C102-F113 HydrophobicContact CB-CD1 4.31Å; C102-F113 HydrophobicContact CB-CE1 4.31Å
103Y98.3Very high95.7Very high18 Ų1840 Ų407%0.07119%0.194CC..EExtended strand (participates in β ladder)trans-108.9137.8-175.7-59.5-101.7000111Y42 K112 S114 P159 F163Y42-Y103 AromaticContact CD2-CD1 3.6Å; Y42-Y103 HydrophobicContact CD2-CD1 3.6Å; Y42-Y103 HydrophobicContact CD2-CD2 4.03Å; Y42-Y103 AromaticContact CD2-CE1 3.41Å; Y42-Y103 HydrophobicContact CD2-CE1 3.41Å; Y42-Y103 VanDerWaalsContact CD2-CE1 3.41Å; Y42-Y103 AromaticContact CD2-CE2 3.86Å; Y42-Y103 HydrophobicContact CD2-CE2 3.86Å; Y42-Y103 AromaticContact CD2-CG 3.89Å; Y42-Y103 HydrophobicContact CD2-CG 3.89Å; Y42-Y103 AromaticContact CD2-CZ 3.53Å; Y42-Y103 HydrophobicContact CE2-CD1 4.25Å; Y42-Y103 HydrophobicContact CE2-CD2 4.12Å; Y42-Y103 AromaticContact CE2-CE1 3.69Å; Y42-Y103 HydrophobicContact CE2-CE1 3.69Å; Y42-Y103 AromaticContact CE2-CE2 3.55Å; Y42-Y103 HydrophobicContact CE2-CE2 3.55Å; Y42-Y103 HydrophobicContact CE2-CG 4.43Å; Y42-Y103 AromaticContact CE2-CZ 3.29Å; Y42-Y103 WeakPolarHBondContact CE2-OH 3.07Å; Y42-Y103 HydrophobicContact CG-CD1 4.49Å; Y42-Y103 HydrophobicContact CG-CE1 4.32Å; Y103-K112 WeakPolarHBondContact CB-O 3.47Å; Y103-K112 HydrophobicContact CD2-CG 4.01Å; Y103-K112 HydrophobicContact CG-CG 3.89Å; Y103-K112 PolarHBondContact N-O 3.34Å; Y103-K112 PolarHBondContact O-N 3.26Å; Y103-S114 WeakPolarHBondContact CE2-OG 3.32Å; Y103-S114 PolarHBondContact OH-OG 2.96Å; Y103-P159 HydrophobicContact CE1-CB 3.84Å; Y103-F163 HydrophobicContact CD1-CB 4.44Å; Y103-F163 AromaticContact CD1-CD1 3.81Å; Y103-F163 HydrophobicContact CD1-CD1 3.81Å; Y103-F163 HydrophobicContact CD1-CD2 4.1Å; Y103-F163 AromaticContact CD1-CE1 3.99Å; Y103-F163 HydrophobicContact CD1-CE1 3.99Å; Y103-F163 HydrophobicContact CD1-CE2 4.26Å; Y103-F163 AromaticContact CD1-CG 3.86Å; Y103-F163 HydrophobicContact CD1-CG 3.86Å; Y103-F163 HydrophobicContact CD1-CZ 4.2Å; Y103-F163 HydrophobicContact CE1-CG 4.5Å; Y103-F163 HydrophobicContact CG-CE1 4.38Å
104L97.4Very high95.8Very high0 Ų033.4 Ų33.40%016%0.164CC..EExtended strand (participates in β ladder)trans-134.4114.7174.5177.566000110.4L36 K40 H41 W57 I106 V111 I126 L135L36-L104 HydrophobicContact CB-CD2 4.3Å; L36-L104 HydrophobicContact CD1-CD2 4.25Å; K40-L104 CarbonylContact C-O 3.24Å; K40-L104 WeakPolarHBondContact CA-O 3.21Å; H41-L104 PolarHBondContact N-O 3.15Å; H41-L104 PolarHBondContact O-N 3.4Å; W57-L104 HydrophobicContact CD2-CB 4.04Å; W57-L104 HydrophobicContact CD2-CD2 3.9Å; W57-L104 HydrophobicContact CD2-CG 4.42Å; W57-L104 HydrophobicContact CE3-CB 4.42Å; W57-L104 HydrophobicContact CE3-CD2 3.62Å; W57-L104 HydrophobicContact CH2-CB 3.81Å; W57-L104 HydrophobicContact CH2-CD2 4Å; W57-L104 HydrophobicContact CZ2-CB 3.38Å; W57-L104 HydrophobicContact CZ2-CD2 4.28Å; W57-L104 HydrophobicContact CZ2-CG 4.44Å; W57-L104 HydrophobicContact CZ3-CB 4.31Å; W57-L104 HydrophobicContact CZ3-CD2 3.67Å; L104-I106 HydrophobicContact CD1-CG1 4.03Å; L104-I106 HydrophobicContact CD2-CD1 3.78Å; L104-I106 HydrophobicContact CD2-CG1 3.7Å; L104-I106 HydrophobicContact CG-CD1 4.26Å; L104-I106 HydrophobicContact CG-CG1 3.62Å; L104-V111 HydrophobicContact CD1-CG2 3.79Å; L104-I126 HydrophobicContact CD1-CD1 3.78Å; L104-L135 HydrophobicContact CD1-CD1 3.7Å; L104-L135 HydrophobicContact CD2-CB 3.89Å; L104-L135 HydrophobicContact CD2-CD1 4.27Å
105D96.2Very high95.9Very high7 Ų734.7 Ų34.74%0.03717%0.169CC..EExtended strand (participates in β ladder)trans-107.991.8171.3-175.8-20.8000107.5K40 D107 K108 G109 H110 F163K40-D105 WeakPolarHBondContact CD-OD2 3.06Å; K40-D105 WeakPolarHBondContact CE-OD2 3.46Å; K40-D105 HydrophobicContact CG-CB 4.24Å; K40-D105 IonicContact NZ-OD2 3.67Å; K40-D105 PolarHBondContact NZ-OD2 3.46Å; D105-D107 VanDerWaalsContact C-N 3.27Å; D105-D107 PolarHBondContact O-N 3.14Å; D105-D107 PolarHBondContact OD1-N 2.54Å; D105-K108 PolarHBondContact OD1-N 2.83Å; D105-G109 CarbonylContact O-C 3.09Å; D105-G109 WeakPolarHBondContact O-CA 3.33Å; D105-G109 PolarHBondContact O-N 3.44Å; D105-H110 HydrophobicContact CB-CB 4.34Å; D105-H110 PolarHBondContact N-O 3.43Å; D105-H110 PolarHBondContact O-N 3.37Å; D105-F163 HydrophobicContact CB-CE1 4.19Å; D105-F163 HydrophobicContact CB-CZ 3.95Å
106I93Very high96.1Very high26 Ų2634.5 Ų34.513%0.13317%0.166CC..THydrogen-bonded Turntrans-68.6-33.5-176.4-59.1-179.9000110.6L36 M37 G39 L104 K108 G109L36-I106 HydrophobicContact CB-CD1 3.57Å; L36-I106 VanDerWaalsContact O-CD1 3.26Å; L36-I106 WeakPolarHBondContact O-CD1 3.42Å; M37-I106 WeakPolarHBondContact O-CG2 3.08Å; G39-I106 PolarHBondContact O-N 3.39Å; L104-I106 HydrophobicContact CD1-CG1 4.03Å; L104-I106 HydrophobicContact CD2-CD1 3.78Å; L104-I106 HydrophobicContact CD2-CG1 3.7Å; L104-I106 HydrophobicContact CG-CD1 4.26Å; L104-I106 HydrophobicContact CG-CG1 3.62Å; I106-K108 VanDerWaalsContact C-N 3.31Å; I106-K108 PolarHBondContact O-N 3.31Å; I106-G109 PolarHBondContact O-N 3.19Å
107D91.3Very high96.3Very high107 Ų10733.2 Ų33.257%0.57217%0.17SC*.THydrogen-bonded Turntrans-64.1-38.7-176.5-54.8-29.3000111.1G39 D105G39-D107 WeakPolarHBondContact CA-OD2 3.32Å; G39-D107 PolarHBondContact N-OD1 3Å; D105-D107 VanDerWaalsContact C-N 3.27Å; D105-D107 PolarHBondContact O-N 3.14Å; D105-D107 PolarHBondContact OD1-N 2.54Å
108K93.4Very high96.6Very high135 Ų13532.1 Ų32.159%0.58716%0.164SC*.THydrogen-bonded Turntrans-88.5-15.5170.8-67.2-170.7175.1-174.60113.8D105 I106D105-K108 PolarHBondContact OD1-N 2.83Å; I106-K108 VanDerWaalsContact C-N 3.31Å; I106-K108 PolarHBondContact O-N 3.31Å
109G94.6Very high96.5Very high4 Ų434.8 Ų34.84%0.04118%0.178CC..THydrogen-bonded Turntrans72.538.1-173.800000112.6D105 I106 E125 I126D105-G109 CarbonylContact O-C 3.09Å; D105-G109 WeakPolarHBondContact O-CA 3.33Å; D105-G109 PolarHBondContact O-N 3.44Å; I106-G109 PolarHBondContact O-N 3.19Å; G109-E125 CarbonylContact O-C 3.28Å; G109-E125 WeakPolarHBondContact O-CA 3.38Å; G109-I126 WeakPolarHBondContact O-CG1 3.42Å; G109-I126 PolarHBondContact O-N 2.91Å
110H96.9Very high96.5Very high64 Ų6436.1 Ų36.130%0.29619%0.185SC..EExtended strand (participates in β ladder)trans-114.4138.5-176.3-68.9174.1000112.2D105 L122D105-H110 HydrophobicContact CB-CB 4.34Å; D105-H110 PolarHBondContact N-O 3.43Å; D105-H110 PolarHBondContact O-N 3.37Å; H110-L122 HydrophobicContact CB-CD1 3.58Å
111V97.6Very high96.4Very high0 Ų037.7 Ų37.70%020%0.201CC..EExtended strand (participates in β ladder)trans-118.1132168.4-179.90000108.5F73 L104 F113 A123 F124 I126F73-V111 HydrophobicContact CD2-CG2 4.49Å; L104-V111 HydrophobicContact CD1-CG2 3.79Å; V111-F113 HydrophobicContact CG1-CE2 3.84Å; V111-F113 HydrophobicContact CG1-CZ 3.83Å; V111-A123 WeakPolarHBondContact O-CA 3.36Å; V111-A123 WeakPolarHBondContact O-CB 3.38Å; V111-A123 PolarHBondContact O-N 2.8Å; V111-F124 HydrophobicContact CB-CB 4.18Å; V111-F124 HydrophobicContact CB-CD2 4.07Å; V111-F124 HydrophobicContact CG1-CD2 4.03Å; V111-F124 PolarHBondContact N-O 3.38Å; V111-F124 PolarHBondContact O-N 2.89Å; V111-I126 HydrophobicContact CG2-CD1 4.21Å; V111-I126 HydrophobicContact CG2-CG1 4.17Å
112K97.5Very high96.3Very high37 Ų3741.4 Ų41.416%0.16122%0.22CC..EExtended strand (participates in β ladder)trans-142.6165.3173.768.1173.1-172.1170.20111.6Y103 D119 G121Y103-K112 WeakPolarHBondContact CB-O 3.47Å; Y103-K112 HydrophobicContact CD2-CG 4.01Å; Y103-K112 HydrophobicContact CG-CG 3.89Å; Y103-K112 PolarHBondContact N-O 3.34Å; Y103-K112 PolarHBondContact O-N 3.26Å; K112-D119 IonicContact NZ-OD1 2.63Å; K112-D119 IonicContact NZ-OD2 2.7Å; K112-D119 PolarHBondContact NZ-OD2 2.88Å; K112-G121 WeakPolarHBondContact CB-O 3.41Å
113F98.3Very high96.3Very high0 Ų041.6 Ų41.60%022%0.221CC..EExtended strand (participates in β ladder)trans-130.9156.7179.4-55.6-89.9000111.6F75 Y90 I100 G101 C102 V111 L120 A123 F124F75-F113 HydrophobicContact CB-CD1 3.94Å; F75-F113 HydrophobicContact CB-CD2 3.71Å; F75-F113 HydrophobicContact CB-CE1 3.9Å; F75-F113 HydrophobicContact CB-CE2 3.69Å; F75-F113 HydrophobicContact CB-CG 3.84Å; F75-F113 HydrophobicContact CB-CZ 3.78Å; F75-F113 HydrophobicContact CD1-CB 3.86Å; F75-F113 HydrophobicContact CD1-CD1 4.2Å; F75-F113 HydrophobicContact CD1-CD2 4.4Å; F75-F113 AromaticContact CD1-CG 3.9Å; F75-F113 HydrophobicContact CD1-CG 3.9Å; F75-F113 HydrophobicContact CE1-CB 4.36Å; F75-F113 HydrophobicContact CG-CB 4.42Å; F75-F113 HydrophobicContact CG-CD1 4.48Å; F75-F113 HydrophobicContact CG-CD2 4.14Å; F75-F113 HydrophobicContact CG-CG 4.09Å; Y90-F113 HydrophobicContact CE1-CB 4.18Å; Y90-F113 AromaticContact CE1-CD2 3.82Å; Y90-F113 HydrophobicContact CE1-CD2 3.82Å; Y90-F113 HydrophobicContact CE1-CG 4.46Å; Y90-F113 PolarHBondContact OH-N 2.84Å; Y90-F113 VanDerWaalsContact OH-N 3.15Å; I100-F113 HydrophobicContact CG2-CB 4.48Å; I100-F113 HydrophobicContact CG2-CD1 4.23Å; G101-F113 CarbonylContact O-C 3.52Å; G101-F113 WeakPolarHBondContact O-CA 3.29Å; C102-F113 HydrophobicContact CB-CD1 4.31Å; C102-F113 HydrophobicContact CB-CE1 4.31Å; V111-F113 HydrophobicContact CG1-CE2 3.84Å; V111-F113 HydrophobicContact CG1-CZ 3.83Å; F113-L120 HydrophobicContact CB-CD1 4.42Å; F113-L120 WeakPolarHBondContact O-CB 3.37Å; F113-L120 PolarHBondContact O-N 3.05Å; F113-A123 HydrophobicContact CD2-CB 3.74Å; F113-A123 HydrophobicContact CE2-CB 3.75Å; F113-F124 HydrophobicContact CE2-CD2 4.33Å; F113-F124 AromaticContact CE2-CE2 3.96Å; F113-F124 HydrophobicContact CE2-CE2 3.96Å
114S97.8Very high96.2Very high1 Ų141.7 Ų41.71%0.00722%0.222CC..EExtended strand (participates in β ladder)trans-125151.4166.366.50000110.3I100 G101 Y103 K118I100-S114 CarbonylContact C-O 3.56Å; I100-S114 VanDerWaalsContact CA-O 3.3Å; I100-S114 WeakPolarHBondContact CA-O 3.42Å; G101-S114 WeakPolarHBondContact CA-OG 3.37Å; G101-S114 PolarHBondContact N-O 2.66Å; G101-S114 PolarHBondContact O-N 3.07Å; Y103-S114 WeakPolarHBondContact CE2-OG 3.32Å; Y103-S114 PolarHBondContact OH-OG 2.96Å; S114-K118 CarbonylContact C-O 3.25Å; S114-K118 WeakPolarHBondContact CA-O 3.24Å; S114-K118 WeakPolarHBondContact CB-O 3.49Å
115K97.8Very high96.2Very high33 Ų3348.4 Ų48.414%0.14325%0.253CS..EExtended strand (participates in β ladder)trans-115.5121.5170.5-178.7-171.8178.1-173.10108.5E92 E93 F94 D98 I100 G117 K118 L120E92-K115 HydrophobicContact CB-CD 4.36Å; E93-K115 WeakPolarHBondContact O-CE 3.49Å; E93-K115 PolarHBondContact O-NZ 3.18Å; F94-K115 HydrophobicContact CB-CD 4.12Å; F94-K115 HydrophobicContact CB-CG 4.47Å; D98-K115 WeakPolarHBondContact OD1-CE 3.41Å; D98-K115 IonicContact OD1-NZ 3.37Å; D98-K115 WeakPolarHBondContact OD2-CE 3.32Å; D98-K115 IonicContact OD2-NZ 3.32Å; D98-K115 PolarHBondContact OD2-NZ 3.29Å; I100-K115 HydrophobicContact CD1-CB 4.06Å; I100-K115 HydrophobicContact CD1-CG 3.98Å; K115-G117 PolarHBondContact O-N 3.3Å; K115-G117 VanDerWaalsContact O-N 3.14Å; K115-K118 PolarHBondContact N-O 2.83Å; K115-K118 WeakPolarHBondContact O-CB 3.06Å; K115-K118 PolarHBondContact O-N 2.91Å; K115-L120 HydrophobicContact CB-CD1 4.33Å
116N97.3Very high96.1Very high59 Ų5948.6 Ų48.632%0.31626%0.255SS..THydrogen-bonded Turntrans48.741.5-179-57.8-31.8000112.9D98 T99 K118 F157D98-N116 WeakPolarHBondContact CA-OD1 3.38Å; D98-N116 PolarHBondContact OD1-ND2 3.18Å; T99-N116 PolarHBondContact N-OD1 2.63Å; T99-N116 PolarHBondContact O-N 2.69Å; N116-K118 VanDerWaalsContact C-N 3.29Å; N116-K118 PolarHBondContact O-N 2.9Å; N116-F157 VanDerWaalsContact C-CE1 3.49Å; N116-F157 VanDerWaalsContact CA-CE2 3.46Å; N116-F157 HydrophobicContact CB-CE2 4.12Å; N116-F157 HydrophobicContact CB-CZ 3.87Å; N116-F157 VanDerWaalsContact O-CE1 3.3Å; N116-F157 WeakPolarHBondContact O-CE1 3.19Å
117G94.9Very high96Very high40 Ų4048.7 Ų48.741%0.41226%0.257SS..THydrogen-bonded Turntrans80.4-8.8-178.100000116.1K115 D119K115-G117 PolarHBondContact O-N 3.3Å; K115-G117 VanDerWaalsContact O-N 3.14Å; G117-D119 PolarHBondContact O-N 2.88Å
118K96.4Very high95.8Very high119 Ų11948.9 Ų48.952%0.51726%0.264SS..EExtended strand (participates in β ladder)trans-80.2114.4173.5-176.3-176.9174.4-1740109.9E92 S114 K115 N116 L120E92-K118 IonicContact OE1-NZ 3.96Å; E92-K118 PolarHBondContact OE1-NZ 3.1Å; S114-K118 CarbonylContact C-O 3.25Å; S114-K118 WeakPolarHBondContact CA-O 3.24Å; S114-K118 WeakPolarHBondContact CB-O 3.49Å; K115-K118 PolarHBondContact N-O 2.83Å; K115-K118 WeakPolarHBondContact O-CB 3.06Å; K115-K118 PolarHBondContact O-N 2.91Å; N116-K118 VanDerWaalsContact C-N 3.29Å; N116-K118 PolarHBondContact O-N 2.9Å; K118-L120 PolarHBondContact O-N 3.12Å
119D96.2Very high95.5Very high78 Ų7847.3 Ų47.342%0.41726%0.258SS..EExtended strand (participates in β ladder)trans-63.4129.8175.3-167.6-13.1000110.4K112 G117 G121K112-D119 IonicContact NZ-OD1 2.63Å; K112-D119 IonicContact NZ-OD2 2.7Å; K112-D119 PolarHBondContact NZ-OD2 2.88Å; G117-D119 PolarHBondContact O-N 2.88Å; D119-G121 PolarHBondContact OD1-N 2.86Å
120L96.7Very high95.2Very high30 Ų3047.2 Ų47.216%0.15726%0.257CS..EExtended strand (participates in β ladder)trans-96.52.3-179.7-56.9174.9000112.5F75 Y90 F113 K115 K118F75-L120 HydrophobicContact CE1-CD1 3.68Å; F75-L120 HydrophobicContact CZ-CD1 3.64Å; Y90-L120 HydrophobicContact CE1-CB 3.9Å; Y90-L120 HydrophobicContact CE1-CD1 4.17Å; Y90-L120 HydrophobicContact CE2-CB 4.39Å; Y90-L120 WeakPolarHBondContact CE2-O 3.24Å; F113-L120 HydrophobicContact CB-CD1 4.42Å; F113-L120 WeakPolarHBondContact O-CB 3.37Å; F113-L120 PolarHBondContact O-N 3.05Å; K115-L120 HydrophobicContact CB-CD1 4.33Å; K118-L120 PolarHBondContact O-N 3.12Å
121G95.9Very high94.4Very high33 Ų3349.9 Ų49.934%0.3427%0.267SS..EExtended strand (participates in β ladder)trans82.7-172.8179.800000113.1Y90 K112 D119 A123Y90-G121 PolarHBondContact OH-O 2.79Å; K112-G121 WeakPolarHBondContact CB-O 3.41Å; D119-G121 PolarHBondContact OD1-N 2.86Å; G121-A123 PolarHBondContact O-N 3.19Å
122L97.4Very high93.7Very high79 Ų7956.7 Ų56.741%0.41430%0.304SS..EExtended strand (participates in β ladder)trans-68.5123.8-176.2-175.666.5000111.7Y90 H110 E125Y90-L122 WeakPolarHBondContact CE2-O 3.3Å; H110-L122 HydrophobicContact CB-CD1 3.58Å; L122-E125 HydrophobicContact CD2-CG 4.06Å
123A97.1Very high93.4Very high3 Ų357.3 Ų57.33%0.02531%0.307CS..EExtended strand (participates in β ladder)trans-89.4-50.4176.300000111.6K81 Y90 V111 F113 G121K81-A123 HydrophobicContact CD-CB 4.46Å; K81-A123 VanDerWaalsContact CD-O 3.29Å; K81-A123 WeakPolarHBondContact CD-O 3.33Å; K81-A123 PolarHBondContact NZ-O 3.22Å; Y90-A123 HydrophobicContact CD1-CB 4.45Å; Y90-A123 HydrophobicContact CD2-CB 4.34Å; Y90-A123 HydrophobicContact CE1-CB 3.9Å; Y90-A123 HydrophobicContact CE2-CB 3.79Å; V111-A123 WeakPolarHBondContact O-CA 3.36Å; V111-A123 WeakPolarHBondContact O-CB 3.38Å; V111-A123 PolarHBondContact O-N 2.8Å; F113-A123 HydrophobicContact CD2-CB 3.74Å; F113-A123 HydrophobicContact CE2-CB 3.75Å; G121-A123 PolarHBondContact O-N 3.19Å
124F97.5Very high93.2Very high21 Ų2157.9 Ų57.99%0.09231%0.312CS..EExtended strand (participates in β ladder)trans-142.7146.2-174.2-50.5-81.7000112.6F73 K81 H83 V111 F113F73-F124 HydrophobicContact CB-CD2 3.77Å; F73-F124 HydrophobicContact CB-CE2 3.77Å; F73-F124 HydrophobicContact CB-CG 4.33Å; F73-F124 HydrophobicContact CB-CZ 4.34Å; F73-F124 HydrophobicContact CD1-CB 3.85Å; F73-F124 AromaticContact CD1-CD1 3.86Å; F73-F124 HydrophobicContact CD1-CD1 3.86Å; F73-F124 AromaticContact CD1-CD2 3.97Å; F73-F124 HydrophobicContact CD1-CD2 3.97Å; F73-F124 HydrophobicContact CD1-CE1 4.35Å; F73-F124 HydrophobicContact CD1-CE2 4.44Å; F73-F124 AromaticContact CD1-CG 3.63Å; F73-F124 HydrophobicContact CD1-CG 3.63Å; F73-F124 HydrophobicContact CE1-CB 4.2Å; F73-F124 HydrophobicContact CE1-CG 4.38Å; F73-F124 HydrophobicContact CG-CD2 4.2Å; F73-F124 HydrophobicContact CG-CG 4.3Å; K81-F124 HydrophobicContact CB-CE1 4.14Å; K81-F124 HydrophobicContact CB-CE2 4.17Å; K81-F124 HydrophobicContact CB-CZ 3.57Å; K81-F124 HydrophobicContact CD-CD1 4.44Å; K81-F124 HydrophobicContact CD-CE1 3.96Å; K81-F124 HydrophobicContact CD-CZ 4.15Å; K81-F124 HydrophobicContact CG-CE1 4.09Å; K81-F124 HydrophobicContact CG-CZ 4.05Å; H83-F124 HydrophobicContact CB-CD1 4.23Å; H83-F124 HydrophobicContact CB-CE1 3.7Å; H83-F124 HydrophobicContact CB-CZ 4.43Å; V111-F124 HydrophobicContact CB-CB 4.18Å; V111-F124 HydrophobicContact CB-CD2 4.07Å; V111-F124 HydrophobicContact CG1-CD2 4.03Å; V111-F124 PolarHBondContact N-O 3.38Å; V111-F124 PolarHBondContact O-N 2.89Å; F113-F124 HydrophobicContact CE2-CD2 4.33Å; F113-F124 AromaticContact CE2-CE2 3.96Å; F113-F124 HydrophobicContact CE2-CE2 3.96Å
125E96.6Very high93.2Very high140 Ų14058 Ų5865%0.65431%0.313SS*.EExtended strand (participates in β ladder)trans-98.3128.2160.1-65.1-176.5-176.200108.8G109 L122 P127G109-E125 CarbonylContact O-C 3.28Å; G109-E125 WeakPolarHBondContact O-CA 3.38Å; L122-E125 HydrophobicContact CD2-CG 4.06Å; E125-P127 WeakPolarHBondContact O-CD 3.35Å
126I94.3Very high93.2Very high12 Ų1256.5 Ų56.56%0.06231%0.306CS..PPolyproline II helixtrans-70.3119.7-178.2-64.9172.4000108.4F73 L104 G109 V111 M130 L135F73-I126 HydrophobicContact CE2-CG1 4.41Å; F73-I126 HydrophobicContact CZ-CG1 4.47Å; L104-I126 HydrophobicContact CD1-CD1 3.78Å; G109-I126 WeakPolarHBondContact O-CG1 3.42Å; G109-I126 PolarHBondContact O-N 2.91Å; V111-I126 HydrophobicContact CG2-CD1 4.21Å; V111-I126 HydrophobicContact CG2-CG1 4.17Å; I126-M130 HydrophobicContact CG2-CB 3.79Å; I126-L135 HydrophobicContact CD1-CD1 3.47Å; I126-L135 VanDerWaalsContact CD1-CD1 3.47Å; I126-L135 HydrophobicContact CG1-CD1 4.28Å
127P91.4Very high93.3Very high28 Ų2853.7 Ų53.718%0.18229%0.291CS..PPolyproline II helixtrans-58147.8-179.3-27.436.3000112.6E125 H129 M130E125-P127 WeakPolarHBondContact O-CD 3.35Å; P127-H129 WeakPolarHBondContact CB-CE1 3.36Å; P127-H129 VanDerWaalsContact CB-ND1 3.33Å; P127-H129 WeakPolarHBondContact CB-ND1 3.41Å; P127-H129 PolarHBondContact O-N 2.91Å; P127-M130 HydrophobicContact CG-SD 4.19Å; P127-M130 PolarHBondContact O-N 3.26Å
128P87.3Confident93.4Very high110 Ų11051.9 Ų51.971%0.71427%0.272SS*.G310 helixtrans-52.7-35.8-178.1-29.335.2000114.7M130 K131P128-M130 PolarHBondContact O-N 3.43Å; P128-K131 PolarHBondContact O-N 2.71Å
129H85.9Confident93.5Very high103 Ų10346.2 Ų46.248%0.47725%0.248SC..G310 helixtrans-69.2-12.4179.771.4-87.4000114.3P127 Q133P127-H129 WeakPolarHBondContact CB-CE1 3.36Å; P127-H129 VanDerWaalsContact CB-ND1 3.33Å; P127-H129 WeakPolarHBondContact CB-ND1 3.41Å; P127-H129 PolarHBondContact O-N 2.91Å; H129-Q133 PolarHBondContact O-NE2 3.03Å
130M87.7Confident93.6Very high2 Ų242.5 Ų42.51%0.0123%0.228CC..G310 helixtrans-105.9-8.1179.1-63.9177.171.700113.4T59 K70 F71 F73 I126 P127 P128 N132 Q133 L135T59-M130 HydrophobicContact CG2-CE 3.42Å; T59-M130 VanDerWaalsContact CG2-CE 3.42Å; K70-M130 VanDerWaalsContact O-SD 3.37Å; F71-M130 HydrophobicContact CB-CE 4.48Å; F71-M130 WeakPolarHBondContact O-CE 3.45Å; F73-M130 HydrophobicContact CE2-CE 3.56Å; F73-M130 HydrophobicContact CE2-SD 4.18Å; F73-M130 HydrophobicContact CZ-CE 3.83Å; F73-M130 HydrophobicContact CZ-SD 3.81Å; I126-M130 HydrophobicContact CG2-CB 3.79Å; P127-M130 HydrophobicContact CG-SD 4.19Å; P127-M130 PolarHBondContact O-N 3.26Å; P128-M130 PolarHBondContact O-N 3.43Å; M130-N132 PolarHBondContact O-N 3.46Å; M130-Q133 WeakPolarHBondContact O-CB 3.25Å; M130-Q133 PolarHBondContact O-N 2.65Å; M130-L135 HydrophobicContact CE-CD2 4.18Å
131K80.1Confident93.5Very high119 Ų11941.1 Ų41.152%0.51722%0.221SC..THydrogen-bonded Turntrans-59.3-24.1-174.4-74.2-172.1175.6-172.10114.6P128P128-K131 PolarHBondContact O-N 2.71Å
132N83.9Confident93.4Very high144 Ų14442 Ų4277%0.7722%0.215SC*.THydrogen-bonded Turntrans-104.415.9177.5-64.8-27.1000113.1M37 M130M37-N132 WeakPolarHBondContact CE-O 3.48Å; M130-N132 PolarHBondContact O-N 3.46Å
133Q91.7Very high92.9Very high49 Ų4941.3 Ų41.323%0.22921%0.212CC..SBendtrans-109.3141.2177.9-59.8-171.93300110.3T59 H129 M130T59-Q133 HydrophobicContact CG2-CB 3.89Å; T59-Q133 PolarHBondContact OG1-OE1 3.19Å; H129-Q133 PolarHBondContact O-NE2 3.03Å; M130-Q133 WeakPolarHBondContact O-CB 3.25Å; M130-Q133 PolarHBondContact O-N 2.65Å
134A94.5Very high92.6Very high12 Ų1241.2 Ų41.210%0.09921%0.211CC..  trans-70.9135.1177.100000110.3L36 M37 F136 V175L36-A134 VanDerWaalsContact O-CA 3.31Å; L36-A134 WeakPolarHBondContact O-CA 3.41Å; M37-A134 HydrophobicContact CG-CB 3.89Å; M37-A134 VanDerWaalsContact SD-CA 3.53Å; M37-A134 HydrophobicContact SD-CB 3.81Å; M37-A134 PolarHBondContact SD-N 3.13Å; A134-F136 HydrophobicContact CB-CD2 4.49Å; A134-F136 HydrophobicContact CB-CE2 3.71Å; A134-F136 HydrophobicContact CB-CZ 4.22Å; A134-V175 HydrophobicContact CB-CB 3.65Å; A134-V175 HydrophobicContact CB-CG1 4Å; A134-V175 HydrophobicContact CB-CG2 3.85Å
135L97.2Very high92.5Very high3 Ų342.1 Ų42.12%0.01622%0.216CC..BIsolated β-bridgetrans-104.1124.6174.9-74.4171.8000110.2G35 L36 W57 T59 F73 L104 I126 M130G35-L135 CarbonylContact C-O 3.58Å; G35-L135 WeakPolarHBondContact CA-O 3.47Å; L36-L135 PolarHBondContact N-O 2.81Å; L36-L135 PolarHBondContact O-N 3.17Å; W57-L135 HydrophobicContact CB-CB 4.37Å; W57-L135 HydrophobicContact CB-CD2 4.44Å; W57-L135 HydrophobicContact CE3-CB 4.47Å; T59-L135 HydrophobicContact CG2-CD2 3.73Å; F73-L135 HydrophobicContact CD2-CD2 4.36Å; F73-L135 HydrophobicContact CE2-CD2 4.15Å; L104-L135 HydrophobicContact CD1-CD1 3.7Å; L104-L135 HydrophobicContact CD2-CB 3.89Å; L104-L135 HydrophobicContact CD2-CD1 4.27Å; I126-L135 HydrophobicContact CD1-CD1 3.47Å; I126-L135 VanDerWaalsContact CD1-CD1 3.47Å; I126-L135 HydrophobicContact CG1-CD1 4.28Å; M130-L135 HydrophobicContact CE-CD2 4.18Å
136F97.9Very high92.4Very high2 Ų235.5 Ų35.51%0.00919%0.185CC..EExtended strand (participates in β ladder)trans-103.8137.9-178.2-64.9-103.1000109R31 A32 G35 W57 S58 M60 A134 A138 V175R31-F136 HydrophobicContact CB-CB 4.49Å; A32-F136 WeakPolarHBondContact O-CD1 3.36Å; G35-F136 VanDerWaalsContact CA-CD1 3.46Å; W57-F136 CarbonylContact C-O 3.51Å; W57-F136 WeakPolarHBondContact CA-O 3.48Å; S58-F136 PolarHBondContact N-O 3.11Å; S58-F136 PolarHBondContact O-N 3.24Å; M60-F136 HydrophobicContact CG-CD2 4.08Å; M60-F136 HydrophobicContact CG-CE2 3.46Å; M60-F136 VanDerWaalsContact CG-CE2 3.46Å; M60-F136 HydrophobicContact CG-CZ 3.84Å; M60-F136 HydrophobicContact SD-CE2 4.23Å; M60-F136 HydrophobicContact SD-CZ 4.04Å; A134-F136 HydrophobicContact CB-CD2 4.49Å; A134-F136 HydrophobicContact CB-CE2 3.71Å; A134-F136 HydrophobicContact CB-CZ 4.22Å; F136-A138 PolarHBondContact O-N 2.79Å; F136-V175 HydrophobicContact CZ-CG1 4.28Å
137P98.3Very high92.5Very high0 Ų037.5 Ų37.50%019%0.193CC..EExtended strand (participates in β ladder)trans-52.1133.8162.8-24.331.3000110.2R31 A32 K34 Y43 G56 W57 F150 L166R31-P137 CarbonylContact C-O 3.58Å; R31-P137 WeakPolarHBondContact CA-O 3.48Å; A32-P137 HydrophobicContact CB-CB 3.91Å; A32-P137 HydrophobicContact CB-CG 4.02Å; A32-P137 PolarHBondContact N-O 3.41Å; K34-P137 WeakPolarHBondContact O-CD 3.25Å; Y43-P137 HydrophobicContact CD1-CB 4.24Å; Y43-P137 HydrophobicContact CD1-CG 4.09Å; Y43-P137 HydrophobicContact CE1-CB 3.69Å; Y43-P137 HydrophobicContact CE1-CG 3.9Å; Y43-P137 HydrophobicContact CE2-CB 4.39Å; G56-P137 CarbonylContact O-C 3.51Å; G56-P137 WeakPolarHBondContact O-CA 3.41Å; W57-P137 HydrophobicContact CE3-CG 4.14Å; W57-P137 HydrophobicContact CH2-CG 4.28Å; W57-P137 HydrophobicContact CZ3-CG 3.66Å; P137-F150 HydrophobicContact CB-CE1 3.64Å; P137-F150 HydrophobicContact CB-CZ 4.19Å; P137-F150 HydrophobicContact CG-CD1 4.35Å; P137-F150 HydrophobicContact CG-CE1 3.68Å; P137-L166 HydrophobicContact CG-CD1 3.33Å
138A98.1Very high92.8Very high2 Ų236.2 Ų36.22%0.01719%0.185CC..EExtended strand (participates in β ladder)trans-144.3154.2-174.300000110.4C30 R31 G56 S58 L66 F136C30-A138 WeakPolarHBondContact O-CA 3.23Å; R31-A138 HydrophobicContact CG-CB 3.99Å; G56-A138 PolarHBondContact N-O 2.79Å; G56-A138 PolarHBondContact O-N 3.36Å; S58-A138 WeakPolarHBondContact OG-CB 3.14Å; L66-A138 HydrophobicContact CD1-CB 3.95Å; L66-A138 HydrophobicContact CD2-CB 4.2Å; F136-A138 PolarHBondContact O-N 2.79Å
139C98.1Very high93.3Very high1 Ų131.6 Ų31.61%0.00715%0.154CC..EExtended strand (participates in β ladder)trans-150165.8168.363.80000112F10 G29 C30 R54 V55 L146 F148F10-C139 VanDerWaalsContact CZ-SG 3.53Å; G29-C139 CarbonylContact C-O 3.54Å; G29-C139 WeakPolarHBondContact CA-O 3.4Å; C30-C139 PolarHBondContact N-O 2.91Å; C30-C139 PolarHBondContact O-N 3.23Å; R54-C139 CarbonylContact O-C 3.47Å; R54-C139 WeakPolarHBondContact O-CA 3.4Å; R54-C139 VanDerWaalsContact O-CB 3.25Å; R54-C139 WeakPolarHBondContact O-CB 3.36Å; V55-C139 HydrophobicContact CG1-CB 4.16Å; C139-L146 HydrophobicContact CB-CD1 4.25Å; C139-F148 HydrophobicContact CB-CE2 4.5Å; C139-F148 HydrophobicContact CB-CZ 3.75Å; C139-F148 VanDerWaalsContact SG-CZ 3.51Å
140V97.8Very high93.8Very high0 Ų027.8 Ų27.80%014%0.136CC..EExtended strand (participates in β ladder)trans-140.6138.7171.465.90000108.8W27 H28 C53 R54 L66W27-V140 HydrophobicContact CB-CG2 3.69Å; W27-V140 HydrophobicContact CD2-CG2 4.4Å; W27-V140 HydrophobicContact CE3-CB 4.35Å; W27-V140 HydrophobicContact CE3-CG1 3.94Å; W27-V140 HydrophobicContact CE3-CG2 3.83Å; W27-V140 HydrophobicContact CG-CG2 4.41Å; W27-V140 HydrophobicContact CZ3-CG1 4.18Å; H28-V140 VanDerWaalsContact C-CG2 3.48Å; H28-V140 CarbonylContact O-C 3.55Å; H28-V140 WeakPolarHBondContact O-CA 3.34Å; H28-V140 WeakPolarHBondContact O-CG2 3.43Å; C53-V140 CarbonylContact C-O 3.55Å; C53-V140 VanDerWaalsContact CA-O 3.29Å; C53-V140 WeakPolarHBondContact CA-O 3.41Å; R54-V140 HydrophobicContact CB-CG1 3.71Å; R54-V140 HydrophobicContact CG-CG1 4.5Å; R54-V140 PolarHBondContact N-O 2.9Å; R54-V140 PolarHBondContact O-N 3.21Å; L66-V140 HydrophobicContact CB-CB 4.33Å; L66-V140 HydrophobicContact CB-CG1 3.92Å
141L95.4Very high94.1Very high0 Ų028.3 Ų28.30%014%0.142CC..EExtended strand (participates in β ladder)trans-129144.8-169-58.4179.2000110.7F10 C19 H28 C53 A144 L146F10-L141 HydrophobicContact CD2-CD1 4.38Å; F10-L141 HydrophobicContact CE2-CB 4.17Å; F10-L141 HydrophobicContact CE2-CD1 3.55Å; F10-L141 HydrophobicContact CE2-CG 3.65Å; F10-L141 HydrophobicContact CZ-CD1 3.72Å; F10-L141 HydrophobicContact CZ-CG 4.18Å; C19-L141 HydrophobicContact CB-CD1 4.09Å; C19-L141 WeakPolarHBondContact O-CD1 3.49Å; H28-L141 PolarHBondContact N-O 3.19Å; H28-L141 VanDerWaalsContact N-O 3.09Å; H28-L141 PolarHBondContact O-N 2.73Å; C53-L141 HydrophobicContact CB-CD2 3.54Å; L141-A144 HydrophobicContact CB-CB 4.43Å; L141-A144 HydrophobicContact CD2-CB 4.15Å; L141-L146 HydrophobicContact CD2-CD1 3.45Å; L141-L146 VanDerWaalsContact CD2-CD1 3.45Å; L141-L146 HydrophobicContact CD2-CG 3.58Å
142K92.9Very high94.4Very high51 Ų5130.1 Ų30.122%0.22215%0.152CC..EExtended strand (participates in β ladder)trans-141.6106.1173179.8172.1178.31680108.6E23 V24 K25 W27 L52 A144E23-K142 CarbonylContact O-C 3.59Å; V24-K142 WeakPolarHBondContact O-CE 3.24Å; K25-K142 VanDerWaalsContact O-CE 3.26Å; K25-K142 WeakPolarHBondContact O-CE 3.48Å; K25-K142 PolarHBondContact O-NZ 3.43Å; W27-K142 HydrophobicContact CD2-CB 3.79Å; W27-K142 HydrophobicContact CD2-CD 4.15Å; W27-K142 HydrophobicContact CE3-CB 3.7Å; W27-K142 HydrophobicContact CG-CB 4.42Å; W27-K142 HydrophobicContact CG-CD 4.39Å; W27-K142 HydrophobicContact CH2-CB 4.35Å; W27-K142 HydrophobicContact CZ2-CB 4.38Å; W27-K142 HydrophobicContact CZ2-CD 4.25Å; W27-K142 HydrophobicContact CZ3-CB 4Å; L52-K142 HydrophobicContact CB-CB 4.36Å; L52-K142 PolarHBondContact N-O 2.78Å; L52-K142 PolarHBondContact O-N 2.93Å; K142-A144 VanDerWaalsContact C-N 3.3Å; K142-A144 PolarHBondContact O-N 3Å
143N87.9Confident94.7Very high65 Ų6528 Ų2835%0.34814%0.138SC..SBendtrans49.843.8-171-16642.8000114.2S21 E23 V24 G51S21-N143 CarbonylContact O-C 3.49Å; S21-N143 VanDerWaalsContact O-C 3.28Å; S21-N143 WeakPolarHBondContact O-CA 3.36Å; S21-N143 PolarHBondContact O-N 2.95Å; E23-N143 PolarHBondContact O-N 2.68Å; V24-N143 HydrophobicContact CG2-CB 4.47Å; G51-N143 WeakPolarHBondContact CA-O 3.48Å
144A91.4Very high94.8Very high2 Ų234.4 Ų34.42%0.01717%0.168CC..EExtended strand (participates in β ladder)trans-137.3160.6-171.800000112.6Q20 S21 C53 L141 K142Q20-A144 WeakPolarHBondContact CA-O 3.18Å; S21-A144 PolarHBondContact N-O 2.81Å; S21-A144 PolarHBondContact O-N 3.04Å; C53-A144 HydrophobicContact CB-CB 4.41Å; L141-A144 HydrophobicContact CB-CB 4.43Å; L141-A144 HydrophobicContact CD2-CB 4.15Å; K142-A144 VanDerWaalsContact C-N 3.3Å; K142-A144 PolarHBondContact O-N 3Å
145E93.4Very high94.9Very high40 Ų4035.1 Ų35.119%0.18717%0.168CC..EExtended strand (participates in β ladder)trans-132.3136.4173.6-177.2178.5112.800111.2C19 Q20 R22 H48 D49C19-E145 CarbonylContact O-C 3.56Å; C19-E145 VanDerWaalsContact O-CA 3.31Å; C19-E145 WeakPolarHBondContact O-CA 3.45Å; Q20-E145 HydrophobicContact CB-CB 4.15Å; Q20-E145 HydrophobicContact CB-CG 4.12Å; R22-E145 IonicContact NH2-OE2 3.2Å; R22-E145 PolarHBondContact NH2-OE2 3.13Å; H48-E145 HydrophobicContact CB-CB 4.27Å; H48-E145 HydrophobicContact CB-CG 4.17Å; H48-E145 IonicContact CG-OE1 3.74Å; H48-E145 PolarHBondContact N-O 3.42Å; H48-E145 IonicContact ND1-OE1 3.53Å; H48-E145 PolarHBondContact ND1-OE1 3.22Å; D49-E145 HydrophobicContact CB-CB 4.18Å
146L96.3Very high94.8Very high1 Ų141.1 Ų41.11%0.00519%0.194CC..EExtended strand (participates in β ladder)trans-130.8139.8179-62.5-176.4000110.9C18 C19 V45 S46 C47 C53 V55 C139 L141 F148C18-L146 CarbonylContact C-O 3.51Å; C19-L146 PolarHBondContact N-O 2.76Å; C19-L146 PolarHBondContact O-N 2.74Å; V45-L146 HydrophobicContact CG1-CB 3.68Å; V45-L146 HydrophobicContact CG1-CD1 3.8Å; V45-L146 HydrophobicContact CG1-CD2 4.09Å; V45-L146 HydrophobicContact CG1-CG 4.07Å; S46-L146 CarbonylContact O-C 3.55Å; S46-L146 WeakPolarHBondContact O-CA 3.5Å; C47-L146 HydrophobicContact CB-CD2 4.06Å; C47-L146 VanDerWaalsContact SG-CD2 3.52Å; C53-L146 HydrophobicContact CB-CD1 4.03Å; C53-L146 HydrophobicContact CB-CD2 4.3Å; C53-L146 HydrophobicContact CB-CG 4.39Å; V55-L146 HydrophobicContact CG1-CD1 3.5Å; V55-L146 VanDerWaalsContact CG1-CD1 3.5Å; C139-L146 HydrophobicContact CB-CD1 4.25Å; L141-L146 HydrophobicContact CD2-CD1 3.45Å; L141-L146 VanDerWaalsContact CD2-CD1 3.45Å; L141-L146 HydrophobicContact CD2-CG 3.58Å; L146-F148 HydrophobicContact CB-CE2 4.13Å
147K96.3Very high94.8Very high54 Ų5443.7 Ų43.724%0.23521%0.206CC..EExtended strand (participates in β ladder)trans-107.2125.5167.2-168.8-173-176.7-156.30110.2V45 S46 E153V45-K147 CarbonylContact C-O 3.51Å; V45-K147 WeakPolarHBondContact CA-O 3.48Å; S46-K147 PolarHBondContact N-O 3.23Å; S46-K147 PolarHBondContact O-N 3.25Å; K147-E153 IonicContact NZ-OE1 3.28Å; K147-E153 PolarHBondContact NZ-OE1 3.3Å; K147-E153 IonicContact NZ-OE2 2.69Å; K147-E153 PolarHBondContact NZ-OE2 2.91Å
148F97.7Very high94.5Very high1 Ų147.6 Ų47.60%0.00423%0.231CC..EExtended strand (participates in β ladder)trans-91.1138.9176.9-73.5-103.5000111.2M1 L17 C19 Y43 V45 C139 L146 F150M1-F148 HydrophobicContact CE-CE1 4.31Å; M1-F148 HydrophobicContact CE-CE2 4.29Å; M1-F148 HydrophobicContact CE-CZ 4Å; M1-F148 HydrophobicContact CG-CD2 4.12Å; M1-F148 HydrophobicContact CG-CE2 4.37Å; M1-F148 HydrophobicContact CG-CG 4.31Å; M1-F148 HydrophobicContact SD-CD1 4.17Å; M1-F148 HydrophobicContact SD-CD2 4.47Å; M1-F148 HydrophobicContact SD-CE1 4.12Å; M1-F148 HydrophobicContact SD-CE2 4.44Å; M1-F148 HydrophobicContact SD-CG 4.36Å; M1-F148 HydrophobicContact SD-CZ 4.26Å; L17-F148 WeakPolarHBondContact CB-O 3.41Å; L17-F148 HydrophobicContact CD2-CB 4.34Å; L17-F148 WeakPolarHBondContact O-CD2 3.33Å; L17-F148 PolarHBondContact O-N 2.93Å; C19-F148 HydrophobicContact CB-CD2 4.49Å; C19-F148 HydrophobicContact CB-CE2 4.1Å; Y43-F148 HydrophobicContact CD2-CD1 4.05Å; Y43-F148 HydrophobicContact CD2-CE1 4.43Å; Y43-F148 AromaticContact CE2-CD1 3.87Å; Y43-F148 HydrophobicContact CE2-CD1 3.87Å; Y43-F148 AromaticContact CE2-CE1 3.79Å; Y43-F148 HydrophobicContact CE2-CE1 3.79Å; V45-F148 HydrophobicContact CG1-CD2 4.4Å; V45-F148 HydrophobicContact CG1-CE1 4.41Å; V45-F148 HydrophobicContact CG1-CE2 4.21Å; V45-F148 HydrophobicContact CG1-CZ 4.2Å; V45-F148 HydrophobicContact CG2-CD1 3.78Å; V45-F148 HydrophobicContact CG2-CE1 3.66Å; V45-F148 HydrophobicContact CG2-CG 4.44Å; V45-F148 HydrophobicContact CG2-CZ 4.21Å; C139-F148 HydrophobicContact CB-CE2 4.5Å; C139-F148 HydrophobicContact CB-CZ 3.75Å; C139-F148 VanDerWaalsContact SG-CZ 3.51Å; L146-F148 HydrophobicContact CB-CE2 4.13Å; F148-F150 HydrophobicContact CB-CE2 3.85Å; F148-F150 HydrophobicContact CB-CZ 3.95Å; F148-F150 HydrophobicContact CD1-CE1 4.03Å; F148-F150 HydrophobicContact CD1-CE2 4.38Å; F148-F150 AromaticContact CD1-CZ 3.61Å; F148-F150 HydrophobicContact CD1-CZ 3.61Å; F148-F150 HydrophobicContact CE1-CZ 4.49Å; F148-F150 HydrophobicContact CG-CE2 4.39Å; F148-F150 HydrophobicContact CG-CZ 4.05Å
149N97.4Very high94.1Very high13 Ų1349 Ų497%0.0724%0.24CC..EExtended strand (participates in β ladder)trans-123.1113.1164-178.15.9000108.5Y43 E44 G151 E153 E154 F155Y43-N149 WeakPolarHBondContact CB-O 3.39Å; E44-N149 HydrophobicContact CB-CB 4.31Å; E44-N149 PolarHBondContact N-O 2.6Å; E44-N149 PolarHBondContact O-N 3.5Å; N149-G151 VanDerWaalsContact C-N 3.31Å; N149-G151 WeakPolarHBondContact OD1-CA 3.29Å; N149-G151 PolarHBondContact OD1-N 2.95Å; N149-E153 PolarHBondContact ND2-O 3.28Å; N149-E153 PolarHBondContact OD1-N 3.36Å; N149-E153 PolarHBondContact OD1-O 2.96Å; N149-E154 PolarHBondContact ND2-O 3.41Å; N149-F155 HydrophobicContact CB-CD1 4.46Å; N149-F155 HydrophobicContact CB-CE1 4.39Å; N149-F155 WeakPolarHBondContact ND2-CD1 2.97Å; N149-F155 WeakPolarHBondContact O-CE1 3.39Å
150F97.1Very high93.6Very high23 Ų2356.7 Ų56.710%0.10127%0.273CS..SBendtrans-88.30.1176-63.2-66.9000113.2M1 L17 A32 Y43 P137 F148 L166 S167M1-F150 HydrophobicContact SD-CE2 4.38Å; M1-F150 HydrophobicContact SD-CZ 3.81Å; L17-F150 HydrophobicContact CD2-CD2 3.62Å; L17-F150 HydrophobicContact CD2-CE2 3.73Å; A32-F150 HydrophobicContact CB-CZ 4.4Å; Y43-F150 HydrophobicContact CD1-CE1 4.44Å; Y43-F150 HydrophobicContact CD2-CD1 4.36Å; Y43-F150 HydrophobicContact CD2-CE1 4.04Å; Y43-F150 AromaticContact CG-CD1 3.98Å; Y43-F150 HydrophobicContact CG-CD1 3.98Å; Y43-F150 AromaticContact CG-CE1 3.99Å; Y43-F150 HydrophobicContact CG-CE1 3.99Å; P137-F150 HydrophobicContact CB-CE1 3.64Å; P137-F150 HydrophobicContact CB-CZ 4.19Å; P137-F150 HydrophobicContact CG-CD1 4.35Å; P137-F150 HydrophobicContact CG-CE1 3.68Å; F148-F150 HydrophobicContact CB-CE2 3.85Å; F148-F150 HydrophobicContact CB-CZ 3.95Å; F148-F150 HydrophobicContact CD1-CE1 4.03Å; F148-F150 HydrophobicContact CD1-CE2 4.38Å; F148-F150 AromaticContact CD1-CZ 3.61Å; F148-F150 HydrophobicContact CD1-CZ 3.61Å; F148-F150 HydrophobicContact CE1-CZ 4.49Å; F148-F150 HydrophobicContact CG-CE2 4.39Å; F148-F150 HydrophobicContact CG-CZ 4.05Å; F150-L166 HydrophobicContact CB-CB 4.39Å; F150-L166 HydrophobicContact CB-CD2 4.26Å; F150-L166 HydrophobicContact CD1-CB 4.34Å; F150-L166 HydrophobicContact CD1-CD1 4.22Å; F150-L166 HydrophobicContact CD1-CD2 3.98Å; F150-L166 HydrophobicContact CD1-CG 4.42Å; F150-L166 HydrophobicContact CG-CD2 4.28Å; F150-L166 PolarHBondContact O-N 3.02Å; F150-S167 WeakPolarHBondContact O-CB 3.3Å; F150-S167 PolarHBondContact O-N 2.99Å; F150-S167 PolarHBondContact O-OG 2.94Å
151G92.5Very high93.2Very high12 Ų1262.6 Ų62.612%0.12431%0.305CS..SBendtrans103.924.117900000114.9N149 S167N149-G151 VanDerWaalsContact C-N 3.31Å; N149-G151 WeakPolarHBondContact OD1-CA 3.29Å; N149-G151 PolarHBondContact OD1-N 2.95Å; G151-S167 PolarHBondContact O-OG 3.03Å
152E87.6Confident92.9Very high157 Ų15765.6 Ų65.673%0.73434%0.336SS*.SBendtrans-81.8-32.3164.5-61.5-64.9161.500110.8S167E152-S167 VanDerWaalsContact OE1-CB 3.24Å; E152-S167 WeakPolarHBondContact OE1-CB 3.42Å
153E90.4Very high93Very high101 Ų10164.2 Ų64.247%0.47233%0.33SS..SBendtrans-98.2157.5168.3-65.6178.1177.400109.5K147 N149 F155K147-E153 IonicContact NZ-OE1 3.28Å; K147-E153 PolarHBondContact NZ-OE1 3.3Å; K147-E153 IonicContact NZ-OE2 2.69Å; K147-E153 PolarHBondContact NZ-OE2 2.91Å; N149-E153 PolarHBondContact ND2-O 3.28Å; N149-E153 PolarHBondContact OD1-N 3.36Å; N149-E153 PolarHBondContact OD1-O 2.96Å; E153-F155 PolarHBondContact O-N 3.29Å
154E93.1Very high93.3Very high183 Ų18364.3 Ų64.386%0.85533%0.333SS*.PPolyproline II helixtrans-60.7134.1173.6-167.8174.3-174.100110.6N149N149-E154 PolarHBondContact ND2-O 3.41Å
155F96.6Very high93.5Very high27 Ų2764.6 Ų64.612%0.11834%0.335CS..PPolyproline II helixtrans-72.2138.8177.3-67.2-53.8000110.7Y42 E44 N149 E153 F157 P158 A165Y42-F155 HydrophobicContact CD1-CD1 4.41Å; Y42-F155 HydrophobicContact CD1-CD2 4.04Å; Y42-F155 HydrophobicContact CD1-CE1 4.09Å; Y42-F155 AromaticContact CD1-CE2 3.68Å; Y42-F155 HydrophobicContact CD1-CE2 3.68Å; Y42-F155 HydrophobicContact CD1-CG 4.39Å; Y42-F155 AromaticContact CD1-CZ 3.71Å; Y42-F155 HydrophobicContact CD1-CZ 3.71Å; Y42-F155 HydrophobicContact CE1-CB 4.49Å; Y42-F155 AromaticContact CE1-CD1 3.87Å; Y42-F155 HydrophobicContact CE1-CD1 3.87Å; Y42-F155 AromaticContact CE1-CD2 3.91Å; Y42-F155 HydrophobicContact CE1-CD2 3.91Å; Y42-F155 AromaticContact CE1-CE1 3.97Å; Y42-F155 HydrophobicContact CE1-CE1 3.97Å; Y42-F155 AromaticContact CE1-CE2 3.99Å; Y42-F155 HydrophobicContact CE1-CE2 3.99Å; Y42-F155 AromaticContact CE1-CG 3.84Å; Y42-F155 HydrophobicContact CE1-CG 3.84Å; Y42-F155 HydrophobicContact CE1-CZ 4.02Å; E44-F155 HydrophobicContact CB-CD1 4.13Å; E44-F155 HydrophobicContact CB-CE1 4.49Å; E44-F155 HydrophobicContact CG-CD1 3.76Å; E44-F155 HydrophobicContact CG-CE1 4.38Å; E44-F155 HydrophobicContact CG-CG 4.44Å; E44-F155 VanDerWaalsContact OE2-CA 3.25Å; E44-F155 WeakPolarHBondContact OE2-CA 3.32Å; E44-F155 WeakPolarHBondContact OE2-CB 3.41Å; E44-F155 WeakPolarHBondContact OE2-CD1 3.44Å; N149-F155 HydrophobicContact CB-CD1 4.46Å; N149-F155 HydrophobicContact CB-CE1 4.39Å; N149-F155 WeakPolarHBondContact ND2-CD1 2.97Å; N149-F155 WeakPolarHBondContact O-CE1 3.39Å; E153-F155 PolarHBondContact O-N 3.29Å; F155-F157 VanDerWaalsContact C-N 3.26Å; F155-F157 PolarHBondContact O-N 3.23Å; F155-P158 HydrophobicContact CB-CG 4.36Å; F155-A165 HydrophobicContact CE2-CB 3.75Å; F155-A165 HydrophobicContact CZ-CB 3.85Å
156K95.4Very high93.5Very high129 Ų12963.3 Ų63.356%0.56133%0.329SS*.SBendtrans-66-34.4173.6-169.6175.9176.8-177.70111E44E44-K156 PolarHBondContact OE1-N 3.39Å; E44-K156 PolarHBondContact OE2-N 2.78Å
157F96.4Very high93.3Very high55 Ų5564.8 Ų64.824%0.24134%0.34CS..SBendtrans-13281.7178-55.8-74.8000110.6Y42 E44 T99 N116 F155Y42-F157 PolarHBondContact OH-O 3.27Å; E44-F157 WeakPolarHBondContact OE1-CA 3.26Å; E44-F157 WeakPolarHBondContact OE1-CB 3.36Å; E44-F157 PolarHBondContact OE1-N 3.29Å; T99-F157 HydrophobicContact CG2-CD2 4.14Å; T99-F157 HydrophobicContact CG2-CE2 4.39Å; N116-F157 VanDerWaalsContact C-CE1 3.49Å; N116-F157 VanDerWaalsContact CA-CE2 3.46Å; N116-F157 HydrophobicContact CB-CE2 4.12Å; N116-F157 HydrophobicContact CB-CZ 3.87Å; N116-F157 VanDerWaalsContact O-CE1 3.3Å; N116-F157 WeakPolarHBondContact O-CE1 3.19Å; F155-F157 VanDerWaalsContact C-N 3.26Å; F155-F157 PolarHBondContact O-N 3.23Å
158P93Very high93.1Very high83 Ų8369.7 Ų69.754%0.53936%0.361SS..  trans-54.6141.7-176-26.334.3000113.4F155F155-P158 HydrophobicContact CB-CG 4.36Å
159P90.1Very high92.8Very high31 Ų3170 Ų7020%0.20136%0.364CS..  trans-71.5147.9-177.931.6-36.5000112.1Y42 Y103 F163Y42-P159 HydrophobicContact CD1-CB 3.78Å; Y42-P159 HydrophobicContact CD1-CG 3.55Å; Y42-P159 HydrophobicContact CD2-CB 3.94Å; Y42-P159 HydrophobicContact CE1-CB 4.24Å; Y42-P159 HydrophobicContact CE1-CG 4.14Å; Y42-P159 HydrophobicContact CE2-CB 4.37Å; Y42-P159 HydrophobicContact CG-CB 3.58Å; Y42-P159 HydrophobicContact CG-CG 3.79Å; Y103-P159 HydrophobicContact CE1-CB 3.84Å; P159-F163 HydrophobicContact CB-CB 3.78Å; P159-F163 HydrophobicContact CG-CB 4.36Å; P159-F163 WeakPolarHBondContact CG-O 3.45Å
160K88Confident92.6Very high163 Ų16372.7 Ų72.771%0.70938%0.382SS*.  trans-103.1-177.2175.2-61.9-179.4-177.6176.20110.5G162 F163K160-G162 VanDerWaalsContact C-N 3.31Å; K160-G162 PolarHBondContact O-N 3.21Å; K160-F163 WeakPolarHBondContact O-CD2 3.43Å; K160-F163 PolarHBondContact O-N 2.75Å
161D87.9Confident92.1Very high123 Ų12378.5 Ų78.566%0.65841%0.414SS*.THydrogen-bonded Turntrans59.732.2169.1-49.4-35.6000115.9F163D161-F163 VanDerWaalsContact C-N 3.29Å; D161-F163 HydrophobicContact CB-CD2 4.33Å; D161-F163 PolarHBondContact O-N 3.17Å
162G90.4Very high91.9Very high64 Ų6481.4 Ų81.466%0.6645%0.445SS*.THydrogen-bonded Turntrans76.212175.200000114.9K160K160-G162 VanDerWaalsContact C-N 3.31Å; K160-G162 PolarHBondContact O-N 3.21Å
163F94.9Very high92.1Very high21 Ų2178.1 Ų78.19%0.09243%0.426CS..  trans-71.2133.2169.7-79.2-96000110.5K40 H41 Y103 D105 P159 K160 D161K40-F163 HydrophobicContact CB-CD1 3.84Å; K40-F163 HydrophobicContact CB-CE1 4.04Å; K40-F163 HydrophobicContact CB-CG 4.12Å; K40-F163 HydrophobicContact CD-CE2 4.49Å; H41-F163 WeakPolarHBondContact O-CD1 3.46Å; Y103-F163 HydrophobicContact CD1-CB 4.44Å; Y103-F163 AromaticContact CD1-CD1 3.81Å; Y103-F163 HydrophobicContact CD1-CD1 3.81Å; Y103-F163 HydrophobicContact CD1-CD2 4.1Å; Y103-F163 AromaticContact CD1-CE1 3.99Å; Y103-F163 HydrophobicContact CD1-CE1 3.99Å; Y103-F163 HydrophobicContact CD1-CE2 4.26Å; Y103-F163 AromaticContact CD1-CG 3.86Å; Y103-F163 HydrophobicContact CD1-CG 3.86Å; Y103-F163 HydrophobicContact CD1-CZ 4.2Å; Y103-F163 HydrophobicContact CE1-CG 4.5Å; Y103-F163 HydrophobicContact CG-CE1 4.38Å; D105-F163 HydrophobicContact CB-CE1 4.19Å; D105-F163 HydrophobicContact CB-CZ 3.95Å; P159-F163 HydrophobicContact CB-CB 3.78Å; P159-F163 HydrophobicContact CG-CB 4.36Å; P159-F163 WeakPolarHBondContact CG-O 3.45Å; K160-F163 WeakPolarHBondContact O-CD2 3.43Å; K160-F163 PolarHBondContact O-N 2.75Å; D161-F163 VanDerWaalsContact C-N 3.29Å; D161-F163 HydrophobicContact CB-CD2 4.33Å; D161-F163 PolarHBondContact O-N 3.17Å
164V94.1Very high92.2Very high67 Ų6774.8 Ų74.841%0.40641%0.411SS..EExtended strand (participates in β ladder)trans-108.4156.6178.3-64.40000111.4K40 H41 Y42K40-V164 WeakPolarHBondContact O-CG2 3.4Å; K40-V164 PolarHBondContact O-N 3.15Å; H41-V164 CarbonylContact C-O 3.6Å; H41-V164 VanDerWaalsContact CA-O 3.25Å; H41-V164 WeakPolarHBondContact CA-O 3.44Å; Y42-V164 PolarHBondContact N-O 2.87Å
165A94.9Very high92.2Very high8 Ų868.5 Ų68.57%0.06639%0.385CS..EExtended strand (participates in β ladder)trans-55.5140.4172.400000111.3F155 S167 K168F155-A165 HydrophobicContact CE2-CB 3.75Å; F155-A165 HydrophobicContact CZ-CB 3.85Å; A165-S167 VanDerWaalsContact C-N 3.25Å; A165-S167 PolarHBondContact O-N 2.96Å; A165-K168 HydrophobicContact CB-CB 4.29Å; A165-K168 HydrophobicContact CB-CD 4.21Å; A165-K168 HydrophobicContact CB-CG 4.08Å; A165-K168 PolarHBondContact O-N 3.2Å
166L92.7Very high91.9Very high13 Ų1375 Ų757%0.06841%0.414CS..G310 helixtrans-59.9-35.6175.5-173.6148.4000112.5L36 Y42 Y43 W57 P137 F150 K168 A169L36-L166 HydrophobicContact CD1-CD1 3.87Å; L36-L166 HydrophobicContact CD1-CG 4.17Å; L36-L166 HydrophobicContact CG-CD1 4.43Å; Y42-L166 PolarHBondContact O-N 3.33Å; Y43-L166 HydrophobicContact CD1-CD1 4.38Å; W57-L166 HydrophobicContact CH2-CD1 3.83Å; W57-L166 HydrophobicContact CZ3-CD1 3.85Å; P137-L166 HydrophobicContact CG-CD1 3.33Å; F150-L166 HydrophobicContact CB-CB 4.39Å; F150-L166 HydrophobicContact CB-CD2 4.26Å; F150-L166 HydrophobicContact CD1-CB 4.34Å; F150-L166 HydrophobicContact CD1-CD1 4.22Å; F150-L166 HydrophobicContact CD1-CD2 3.98Å; F150-L166 HydrophobicContact CD1-CG 4.42Å; F150-L166 HydrophobicContact CG-CD2 4.28Å; F150-L166 PolarHBondContact O-N 3.02Å; L166-K168 PolarHBondContact O-N 3.31Å; L166-A169 VanDerWaalsContact O-CB 3.29Å; L166-A169 WeakPolarHBondContact O-CB 3.27Å; L166-A169 PolarHBondContact O-N 2.8Å
167S92.1Very high91.5Very high32 Ų3269.5 Ų69.522%0.22439%0.391CS..G310 helixtrans-60.9-27.1175.357.60000113.4F150 G151 E152 A165F150-S167 WeakPolarHBondContact O-CB 3.3Å; F150-S167 PolarHBondContact O-N 2.99Å; F150-S167 PolarHBondContact O-OG 2.94Å; G151-S167 PolarHBondContact O-OG 3.03Å; E152-S167 VanDerWaalsContact OE1-CB 3.24Å; E152-S167 WeakPolarHBondContact OE1-CB 3.42Å; A165-S167 VanDerWaalsContact C-N 3.25Å; A165-S167 PolarHBondContact O-N 2.96Å
168K92.8Very high90.9Very high158 Ų15874.5 Ų74.569%0.68742%0.415SS*.G310 helixtrans-94.97.7-178.8-61.5-176.7-179.1178.90113.3A165 L166A165-K168 HydrophobicContact CB-CB 4.29Å; A165-K168 HydrophobicContact CB-CD 4.21Å; A165-K168 HydrophobicContact CB-CG 4.08Å; A165-K168 PolarHBondContact O-N 3.2Å; L166-K168 PolarHBondContact O-N 3.31Å
169A92Very high90.1Very high8 Ų874.2 Ų74.27%0.06641%0.406CS..  trans-60.1132.9175.900000110.5L36 H41 L166 I174L36-A169 HydrophobicContact CD2-CB 3.6Å; H41-A169 VanDerWaalsContact NE2-CB 3.3Å; H41-A169 WeakPolarHBondContact NE2-CB 3.17Å; L166-A169 VanDerWaalsContact O-CB 3.29Å; L166-A169 WeakPolarHBondContact O-CB 3.27Å; L166-A169 PolarHBondContact O-N 2.8Å; A169-I174 HydrophobicContact CB-CD1 4.01Å; A169-I174 HydrophobicContact CB-CG1 3.85Å; A169-I174 WeakPolarHBondContact O-CD1 3.2Å
170P92.1Very high88.7Confident69 Ų6976.3 Ų76.345%0.44842%0.422SS..  trans-58144.8174.4-23.833.1000111.8G172 Y173P170-G172 PolarHBondContact O-N 3.41Å; P170-G172 VanDerWaalsContact O-N 3.1Å; P170-Y173 HydrophobicContact CB-CD2 4.48Å; P170-Y173 HydrophobicContact CB-CG 4.37Å; P170-Y173 HydrophobicContact CG-CD2 4.02Å; P170-Y173 HydrophobicContact CG-CE2 4.14Å; P170-Y173 HydrophobicContact CG-CG 4.39Å; P170-Y173 WeakPolarHBondContact O-CB 3.42Å; P170-Y173 PolarHBondContact O-N 3.45Å
171D87Confident86.8Confident144 Ų14469.6 Ų69.677%0.7740%0.399SS*.G310 helixtrans-54.6-35.8-178.1-76.6-34.8000113.2Y173 I174D171-Y173 PolarHBondContact O-N 2.96Å; D171-I174 PolarHBondContact O-N 3.47Å
172G89.5Confident84.4Confident74 Ų7471.4 Ų71.476%0.76341%0.409SS*.G310 helixtrans-67.6-11.9176.800000114.9P170P170-G172 PolarHBondContact O-N 3.41Å; P170-G172 VanDerWaalsContact O-N 3.1Å
173Y91.7Very high81.7Confident88 Ų8870.6 Ų70.635%0.34540%0.396SS..G310 helixtrans-98.5-14.3177.2-66.24.5000111.9L36 M37 K38 H41 P170 D171L36-Y173 WeakPolarHBondContact CA-O 3.31Å; M37-Y173 PolarHBondContact N-O 3.42Å; K38-Y173 HydrophobicContact CB-CD1 3.82Å; K38-Y173 HydrophobicContact CB-CD2 4.09Å; K38-Y173 HydrophobicContact CB-CE1 3.99Å; K38-Y173 HydrophobicContact CB-CE2 4.23Å; K38-Y173 HydrophobicContact CB-CG 3.88Å; K38-Y173 HydrophobicContact CD-CD1 4.31Å; K38-Y173 HydrophobicContact CD-CE1 4.14Å; H41-Y173 AromaticContact CE1-CD2 3.9Å; P170-Y173 HydrophobicContact CB-CD2 4.48Å; P170-Y173 HydrophobicContact CB-CG 4.37Å; P170-Y173 HydrophobicContact CG-CD2 4.02Å; P170-Y173 HydrophobicContact CG-CE2 4.14Å; P170-Y173 HydrophobicContact CG-CG 4.39Å; P170-Y173 WeakPolarHBondContact O-CB 3.42Å; P170-Y173 PolarHBondContact O-N 3.45Å; D171-Y173 PolarHBondContact O-N 2.96Å
174I92.2Very high78.5Confident30 Ų3076.6 Ų76.615%0.15442%0.424CS..EExtended strand (participates in β ladder)trans-91.7133.7-174.1-64.6170.8000110.2K34 G35 L36 A169 D171K34-I174 HydrophobicContact CB-CG2 3.94Å; K34-I174 HydrophobicContact CD-CD1 4.43Å; K34-I174 HydrophobicContact CD-CG2 4.07Å; K34-I174 HydrophobicContact CG-CG2 3.92Å; G35-I174 CarbonylContact O-C 3.58Å; G35-I174 WeakPolarHBondContact O-CA 3.31Å; L36-I174 HydrophobicContact CD2-CG1 4.46Å; A169-I174 HydrophobicContact CB-CD1 4.01Å; A169-I174 HydrophobicContact CB-CG1 3.85Å; A169-I174 WeakPolarHBondContact O-CD1 3.2Å; D171-I174 PolarHBondContact O-N 3.47Å
175V92.8Very high75.7Confident52 Ų5280 Ų8032%0.31545%0.445SS..EExtended strand (participates in β ladder)trans-113.6127.3166.3177.10000108.7G35 M37 A134 F136G35-V175 PolarHBondContact N-O 2.83Å; G35-V175 PolarHBondContact O-N 2.81Å; M37-V175 HydrophobicContact CB-CG2 4.42Å; M37-V175 HydrophobicContact CG-CB 4.49Å; M37-V175 HydrophobicContact CG-CG2 3.32Å; M37-V175 HydrophobicContact SD-CG2 4.43Å; A134-V175 HydrophobicContact CB-CB 3.65Å; A134-V175 HydrophobicContact CB-CG1 4Å; A134-V175 HydrophobicContact CB-CG2 3.85Å; F136-V175 HydrophobicContact CZ-CG1 4.28Å
176K90Very high72.6Confident164 Ų16483.8 Ų83.871%0.71347%0.467SS*.EExtended strand (participates in β ladder)trans-77.8143.4174.9-64.8-178.9-178.1176.90109.8
177S86.7Confident69.9Low12 Ų1291.3 Ų91.38%0.08450%0.502CS..  trans-60.4137175.6-1770000110.9N2 T33 H179N2-S177 PolarHBondContact ND2-OG 3.1Å; T33-S177 PolarHBondContact O-N 2.92Å; S177-H179 VanDerWaalsContact C-N 3.28Å; S177-H179 PolarHBondContact OG-N 3.12Å
178Q83.2Confident67.6Low160 Ų16093 Ų9375%0.74851%0.511SS*.SBendtrans-76.6-16.6171.4-48.7163.2-7.200112.1M60 S180M60-Q178 HydrophobicContact CE-CB 3.33Å; M60-Q178 HydrophobicContact CE-CG 3.62Å; M60-Q178 VanDerWaalsContact CE-N 3.3Å; M60-Q178 HydrophobicContact SD-CB 3.96Å; M60-Q178 HydrophobicContact SD-CG 3.57Å; M60-Q178 VanDerWaalsContact SD-CG 3.57Å; M60-Q178 PolarHBondContact SD-N 2.89Å; M60-Q178 VanDerWaalsContact SD-N 3.4Å; Q178-S180 PolarHBondContact O-N 3.38Å
179H76.4Confident65.6Low77 Ų7794 Ų9436%0.35652%0.516SS..  trans-77.158.3166-60.7116000109.1N2 Y4 D5 S177N2-H179 PolarHBondContact ND2-O 2.77Å; Y4-H179 WeakPolarHBondContact CB-O 2.99Å; D5-H179 HydrophobicContact CB-CB 3.74Å; D5-H179 IonicContact OD1-CE1 2.75Å; D5-H179 IonicContact OD1-ND1 2.85Å; D5-H179 IonicContact OD2-CE1 3.86Å; D5-H179 IonicContact OD2-CG 3.72Å; D5-H179 IonicContact OD2-ND1 3.7Å; D5-H179 PolarHBondContact OD2-ND1 2.92Å; S177-H179 VanDerWaalsContact C-N 3.28Å; S177-H179 PolarHBondContact OG-N 3.12Å
180S62Low64.2Low75 Ų7598.9 Ų98.952%0.52454%0.535SS..  trans-85.3124.7167.253.80000107Q178 N182Q178-S180 PolarHBondContact O-N 3.38Å; S180-N182 PolarHBondContact O-N 2.75Å
181G47.8Very low63.6Low23 Ų2398.7 Ų98.724%0.23753%0.53CS..  trans-58.4109.5158.700000107.4Y4 A183Y4-G181 VanDerWaalsContact CD2-N 3.28Å; G181-A183 CarbonylContact O-C 3.54Å; G181-A183 PolarHBondContact O-N 3.01Å
182N36.7Very low63.4Low160 Ų16094 Ų9486%0.85651%0.508SS*.  trans-67.625.6151.8-99-4.2000111S180 Q184S180-N182 PolarHBondContact O-N 2.75Å; N182-Q184 PolarHBondContact O-N 2.89Å
183A34.3Very low63.3Low47 Ų4792.5 Ų92.539%0.38848%0.482SS..  trans-58.495.9136.400000106.6G181G181-A183 CarbonylContact O-C 3.54Å; G181-A183 PolarHBondContact O-N 3.01Å
184Q28.3Very low63.3Low147 Ų14788.4 Ų88.469%0.68747%0.466SS*.  -35.8151.4122.1-76-171.5-25.600106.3N182 T186N182-Q184 PolarHBondContact O-N 2.89Å; Q184-T186 HydrophobicContact CB-CG2 4.27Å; Q184-T186 VanDerWaalsContact CB-N 3.28Å; Q184-T186 PolarHBondContact O-N 2.86Å; Q184-T186 PolarHBondContact O-OG1 2.73Å
185V33.6Very low63.4Low139 Ų13987 Ų8784%0.84246%0.459SS*.  trans-61.171.4142.4-172.80000105.1Q187V185-Q187 PolarHBondContact O-N 2.86Å
186T30.3Very low63.4Low88 Ų8887.9 Ų87.954%0.5446%0.459SS..  trans-54.595.114626.6000099.2Q184 T188Q184-T186 HydrophobicContact CB-CG2 4.27Å; Q184-T186 VanDerWaalsContact CB-N 3.28Å; Q184-T186 PolarHBondContact O-N 2.86Å; Q184-T186 PolarHBondContact O-OG1 2.73Å; T186-T188 PolarHBondContact O-N 3.2Å
187Q36Very low63.7Low170 Ų17080.8 Ų80.879%0.79443%0.431SS*.  trans-26.7107144.2-72.1179.2-16.700104.1V185 K189V185-Q187 PolarHBondContact O-N 2.86Å; Q187-K189 VanDerWaalsContact C-N 3.29Å; Q187-K189 WeakPolarHBondContact O-CA 3.35Å; Q187-K189 PolarHBondContact O-N 2.94Å
188T44.9Very low64.2Low67 Ų6780.3 Ų80.341%0.41143%0.427SS..  trans-50.8108.2-176.7-31.30000103.1T186 F190T186-T188 PolarHBondContact O-N 3.2Å; T188-F190 PolarHBondContact O-N 2.91Å
189K50.4Low65Low181 Ų18173.8 Ų73.879%0.78740%0.397SS*.  trans-52.2118.5-164.6-132.3-178.1-174.9-178.60104.4Q187 L191 Q271Q187-K189 VanDerWaalsContact C-N 3.29Å; Q187-K189 WeakPolarHBondContact O-CA 3.35Å; Q187-K189 PolarHBondContact O-N 2.94Å; K189-L191 PolarHBondContact O-N 2.93Å; K189-Q271 PolarHBondContact O-NE2 3.23Å
190F63.3Low66Low109 Ų10970.1 Ų70.148%0.47838%0.38SS..  trans-56.8110.6-174.1178-90.8000105.9T188 P192T188-F190 PolarHBondContact O-N 2.91Å; F190-P192 WeakPolarHBondContact O-CD 3.25Å
191L78.8Confident67.5Low65 Ų6566.5 Ų66.534%0.3436%0.355SS..  trans-90.5115.7178.7-75.2176.8000104.5K189 N193 A194K189-L191 PolarHBondContact O-N 2.93Å; L191-N193 PolarHBondContact O-N 2.89Å; L191-A194 HydrophobicContact CB-CB 3.62Å; L191-A194 HydrophobicContact CD1-CB 4.39Å; L191-A194 PolarHBondContact O-N 2.84Å
192P82.1Confident69.6Low47 Ų4765.8 Ų65.831%0.30535%0.346SS..THydrogen-bonded Turntrans-55-33.8-173.4-2835.4000113.1F190 L244 E245 G247 V248F190-P192 WeakPolarHBondContact O-CD 3.25Å; P192-L244 CarbonylContact C-O 3.5Å; P192-L244 WeakPolarHBondContact CB-O 3.1Å; P192-E245 VanDerWaalsContact CB-O 3.24Å; P192-E245 WeakPolarHBondContact CB-O 3.42Å; P192-G247 CarbonylContact O-C 3.51Å; P192-G247 WeakPolarHBondContact O-CA 3.42Å; P192-V248 PolarHBondContact O-N 2.86Å
193N88.8Confident71.9Confident42 Ų4258.5 Ų58.523%0.22531%0.308CS..THydrogen-bonded Turntrans-93.518.2-179.571.9-29.3000114.6L191 L244 K266 N268L191-N193 PolarHBondContact O-N 2.89Å; N193-L244 HydrophobicContact CB-CB 4.34Å; N193-L244 HydrophobicContact CB-CD2 4.42Å; N193-L244 PolarHBondContact N-O 3.49Å; N193-K266 WeakPolarHBondContact CB-O 3.48Å; N193-K266 PolarHBondContact ND2-O 2.89Å; N193-N268 PolarHBondContact O-N 3.06Å
194A91.5Very high74.3Confident1 Ų159.8 Ų59.81%0.00830%0.303CS..  trans-12290.8-17900000112.3L191 N268 Q271L191-A194 HydrophobicContact CB-CB 3.62Å; L191-A194 HydrophobicContact CD1-CB 4.39Å; L191-A194 PolarHBondContact O-N 2.84Å; A194-N268 VanDerWaalsContact CA-O 3.27Å; A194-N268 WeakPolarHBondContact CA-O 3.22Å; A194-N268 HydrophobicContact CB-CB 4.05Å; A194-N268 WeakPolarHBondContact CB-O 3.39Å; A194-Q271 HydrophobicContact CB-CB 3.79Å; A194-Q271 HydrophobicContact CB-CG 3.67Å
195P94.6Very high77Confident0 Ų053.9 Ų53.90%028%0.275CS..  trans-67.8157.2-17829.2-36.3000113.1V248 D249 V251 L267 Q271 V272P195-V248 WeakPolarHBondContact CA-O 3.45Å; P195-V248 HydrophobicContact CB-CG1 4.18Å; P195-D249 WeakPolarHBondContact CB-O 3.34Å; P195-V251 HydrophobicContact CB-CB 4.34Å; P195-V251 HydrophobicContact CB-CG2 3.88Å; P195-V251 HydrophobicContact CG-CB 4.16Å; P195-V251 HydrophobicContact CG-CG2 3.75Å; P195-L267 HydrophobicContact CG-CD1 4.02Å; P195-Q271 CarbonylContact O-C 3.45Å; P195-V272 HydrophobicContact CG-CG2 4.33Å; P195-V272 WeakPolarHBondContact O-CA 3.45Å; P195-V272 WeakPolarHBondContact O-CG2 3.17Å; P195-V272 PolarHBondContact O-N 3.45Å
196K92.4Very high79.5Confident72 Ų7247.8 Ų47.831%0.31324%0.238SC..SBendtrans-82.7-32.4170.1-63.2-58.3-171.8-160.20112.5D249 Q271 R273 F274K196-D249 PolarHBondContact N-O 2.77Å; K196-Q271 WeakPolarHBondContact CD-O 3.36Å; K196-R273 HydrophobicContact CD-CG 4.43Å; K196-R273 PolarHBondContact O-N 2.69Å; K196-F274 PolarHBondContact O-N 2.87Å; K196-F274 VanDerWaalsContact O-N 3.12Å
197A95.8Very high82.4Confident15 Ų1543.6 Ų43.612%0.12421%0.212CC..EExtended strand (participates in β ladder)trans-124.8135.6178.200000111D249 I250 V251 F274A197-D249 PolarHBondContact N-O 3.25Å; A197-I250 HydrophobicContact CB-CG1 4.24Å; A197-I250 HydrophobicContact CB-CG2 4.21Å; A197-V251 PolarHBondContact O-N 3.36Å; A197-F274 WeakPolarHBondContact CA-O 3.25Å; A197-F274 HydrophobicContact CB-CB 4.05Å
198L97.8Very high85Confident1 Ų138.2 Ų38.21%0.00519%0.187CC..EExtended strand (participates in β ladder)trans-123.4117.9174.1179.457.8000109V200 V251 L258 L269 V272 F274 L275 V276 M295L198-V200 HydrophobicContact CG-CG2 4.31Å; L198-V251 WeakPolarHBondContact CA-O 3.35Å; L198-V251 HydrophobicContact CD1-CB 3.93Å; L198-V251 HydrophobicContact CD1-CG1 3.57Å; L198-L258 HydrophobicContact CD1-CD1 4.27Å; L198-L258 HydrophobicContact CD1-CD2 3.91Å; L198-L269 HydrophobicContact CD2-CD2 3.79Å; L198-V272 HydrophobicContact CB-CG1 4.28Å; L198-V272 HydrophobicContact CB-CG2 4.33Å; L198-F274 PolarHBondContact N-O 2.93Å; L198-L275 HydrophobicContact CB-CD1 4.41Å; L198-L275 HydrophobicContact CD2-CD1 4.34Å; L198-L275 HydrophobicContact CG-CD1 4.32Å; L198-L275 WeakPolarHBondContact O-CA 3.22Å; L198-V276 PolarHBondContact O-N 2.89Å; L198-M295 HydrophobicContact CD2-CG 4.13Å; L198-M295 HydrophobicContact CD2-SD 3.29Å; L198-M295 WeakPolarHBondContact CD2-SD 3.45Å; L198-M295 HydrophobicContact CG-SD 4.25Å
199I98.4Very high87Confident23 Ų2337.7 Ų37.712%0.11818%0.18CC..EExtended strand (participates in β ladder)trans-110.6122.6178-50.4-177.1000108.3E201 T210 I214 I250 V251 V252 G253 V276I199-E201 HydrophobicContact CG2-CG 4.25Å; I199-T210 HydrophobicContact CD1-CG2 4.19Å; I199-T210 HydrophobicContact CG2-CG2 4.17Å; I199-I214 HydrophobicContact CD1-CD1 3.91Å; I199-I250 HydrophobicContact CD1-CG2 4.35Å; I199-V251 PolarHBondContact N-O 3.14Å; I199-V252 HydrophobicContact CB-CG1 4.37Å; I199-V252 HydrophobicContact CB-CG2 4.27Å; I199-V252 HydrophobicContact CD1-CG2 4.25Å; I199-V252 HydrophobicContact CG2-CG1 4.46Å; I199-V252 WeakPolarHBondContact O-CA 3.33Å; I199-G253 PolarHBondContact O-N 3.25Å; I199-V276 WeakPolarHBondContact CA-O 3.38Å; I199-V276 HydrophobicContact CB-CB 4.29Å; I199-V276 HydrophobicContact CG1-CB 4.05Å; I199-V276 HydrophobicContact CG1-CG2 4.14Å; I199-V276 HydrophobicContact CG2-CB 4.07Å; I199-V276 HydrophobicContact CG2-CG1 4.17Å
200V97.8Very high89.1Confident0 Ų030 Ų300%015%0.148CC..EExtended strand (participates in β ladder)trans-109.1125.3-176.4-173.70000108.8L198 G253 P255 L258 L275 V276 L277 D278 L283 F291 M295L198-V200 HydrophobicContact CG-CG2 4.31Å; V200-G253 WeakPolarHBondContact CA-O 3.36Å; V200-P255 HydrophobicContact CG1-CG 3.97Å; V200-L258 HydrophobicContact CG1-CD1 4.38Å; V200-L258 HydrophobicContact CG2-CD1 4.18Å; V200-L275 HydrophobicContact CG2-CD1 4.23Å; V200-V276 PolarHBondContact N-O 2.77Å; V200-L277 HydrophobicContact CB-CD2 3.82Å; V200-L277 HydrophobicContact CG1-CD2 4.45Å; V200-L277 HydrophobicContact CG2-CD2 3.84Å; V200-D278 PolarHBondContact O-N 2.82Å; V200-D278 VanDerWaalsContact O-N 3.07Å; V200-L283 HydrophobicContact CB-CD1 4.5Å; V200-L283 HydrophobicContact CG1-CD1 4.07Å; V200-L283 HydrophobicContact CG1-CD2 4.04Å; V200-F291 HydrophobicContact CG1-CE1 4.01Å; V200-M295 HydrophobicContact CG2-CE 3.77Å; V200-M295 HydrophobicContact CG2-SD 4.07Å
201E95.1Very high90.6Very high0 Ų025.3 Ų25.30%013%0.128CC..  trans-125.3137.4-171.7-63.5-76.1-168.700109.9I199 S203 L206 A207 T210 V252 G253 T254 P255 D278I199-E201 HydrophobicContact CG2-CG 4.25Å; E201-S203 VanDerWaalsContact C-N 3.33Å; E201-S203 PolarHBondContact O-N 3.21Å; E201-L206 WeakPolarHBondContact OE2-CD2 3.49Å; E201-L206 WeakPolarHBondContact OE2-CG 3.38Å; E201-A207 HydrophobicContact CB-CB 3.82Å; E201-A207 HydrophobicContact CG-CB 4.04Å; E201-T210 VanDerWaalsContact OE1-CB 3.28Å; E201-T210 WeakPolarHBondContact OE1-CB 3Å; E201-T210 WeakPolarHBondContact OE1-CG2 3.42Å; E201-T210 PolarHBondContact OE1-OG1 2.72Å; E201-V252 HydrophobicContact CG-CG1 3.88Å; E201-G253 PolarHBondContact N-O 3.16Å; E201-T254 WeakPolarHBondContact O-CA 3.5Å; E201-P255 WeakPolarHBondContact O-CD 3.32Å; E201-D278 WeakPolarHBondContact OE2-CB 3.26Å
202P89.9Confident91.3Very high8 Ų825.8 Ų25.85%0.05213%0.131CC..SBendtrans-69.1-27.2-177.227.1-37.5000114.1L206 D278 E279 L283P202-L206 HydrophobicContact CG-CD2 4.16Å; P202-D278 WeakPolarHBondContact CD-O 3.46Å; P202-E279 HydrophobicContact CG-CB 3.64Å; P202-E279 HydrophobicContact CG-CG 4.45Å; P202-E279 WeakPolarHBondContact CG-OE2 3.37Å; P202-L283 HydrophobicContact CB-CD2 4Å; P202-L283 HydrophobicContact CB-CG 4.2Å
203S85.8Confident91.8Very high7 Ų726.7 Ų26.75%0.04913%0.133CC..SBendtrans-127.5157.8-175.581.20000111.9E201 E205 L206 A207 T254E201-S203 VanDerWaalsContact C-N 3.33Å; E201-S203 PolarHBondContact O-N 3.21Å; S203-E205 VanDerWaalsContact C-N 3.32Å; S203-L206 WeakPolarHBondContact OG-CB 3.47Å; S203-L206 PolarHBondContact OG-N 2.97Å; S203-L206 VanDerWaalsContact OG-N 3.14Å; S203-A207 WeakPolarHBondContact O-CB 3.34Å; S203-A207 PolarHBondContact O-N 3.3Å; S203-A207 VanDerWaalsContact O-N 3.16Å; S203-T254 VanDerWaalsContact C-CG2 3.46Å; S203-T254 WeakPolarHBondContact O-CG2 3.42Å
204R85.6Confident92.1Very high74 Ų7425.7 Ų25.728%0.27913%0.128SC..Hα-helixtrans-69.7-37.5178.9-62.9-176-177.7159.3-3.4110.9A207 E208 I232 G233 T254R204-A207 PolarHBondContact O-N 3.13Å; R204-E208 WeakPolarHBondContact O-CG 3.15Å; R204-E208 PolarHBondContact O-N 3.15Å; R204-I232 HydrophobicContact CB-CB 4.49Å; R204-I232 HydrophobicContact CB-CD1 4.18Å; R204-I232 HydrophobicContact CB-CG2 4.41Å; R204-I232 HydrophobicContact CG-CB 4.07Å; R204-I232 HydrophobicContact CG-CD1 4.45Å; R204-I232 HydrophobicContact CG-CG2 4.31Å; R204-G233 WeakPolarHBondContact CD-O 3.31Å; R204-G233 PolarHBondContact NE-O 2.84Å; R204-G233 PolarHBondContact NH1-O 2.7Å; R204-T254 HydrophobicContact CG-CG2 4.09Å
205E83.4Confident92.2Very high23 Ų2329.5 Ų29.511%0.10714%0.144CC..Hα-helixtrans-63-46.3-179.3-68.162.6-142.500110.8S203 E208 Q209 R462 I487S203-E205 VanDerWaalsContact C-N 3.32Å; E205-E208 PolarHBondContact O-N 3.13Å; E205-Q209 PolarHBondContact O-N 3.28Å; E205-R462 IonicContact OE1-CZ 2.86Å; E205-R462 IonicContact OE1-NE 2.78Å; E205-R462 IonicContact OE1-NH1 2.72Å; E205-R462 PolarHBondContact OE1-NH1 3.09Å; E205-R462 IonicContact OE1-NH2 3.43Å; E205-R462 PolarHBondContact OE1-NH2 3.39Å; E205-R462 IonicContact OE2-CZ 3.4Å; E205-R462 IonicContact OE2-NH1 2.92Å; E205-R462 PolarHBondContact OE2-NH1 2.69Å; E205-I487 HydrophobicContact CB-CG2 4.46Å
206L85.9Confident92.1Very high10 Ų1034.7 Ų34.75%0.05217%0.168CC..Hα-helixtrans-66.5-42.5176.3-175.157.8000111.2E201 P202 S203 E208 Q209 T210 E279 G486E201-L206 WeakPolarHBondContact OE2-CD2 3.49Å; E201-L206 WeakPolarHBondContact OE2-CG 3.38Å; P202-L206 HydrophobicContact CG-CD2 4.16Å; S203-L206 WeakPolarHBondContact OG-CB 3.47Å; S203-L206 PolarHBondContact OG-N 2.97Å; S203-L206 VanDerWaalsContact OG-N 3.14Å; L206-E208 VanDerWaalsContact C-N 3.33Å; L206-E208 PolarHBondContact O-N 3.02Å; L206-Q209 WeakPolarHBondContact O-CA 3.35Å; L206-Q209 WeakPolarHBondContact O-CB 3.24Å; L206-Q209 PolarHBondContact O-N 3.14Å; L206-T210 PolarHBondContact O-N 3.36Å; L206-T210 PolarHBondContact O-OG1 3.07Å; L206-E279 HydrophobicContact CD2-CB 4.36Å; L206-E279 HydrophobicContact CD2-CG 3.82Å; L206-G486 WeakPolarHBondContact CD1-O 3.46Å
207A92Very high91.9Very high0 Ų038 Ų380%018%0.183CC..Hα-helixtrans-58.6-41.3174.200000113.4E201 S203 R204 Q209 L211 L230 I232 V252 T254E201-A207 HydrophobicContact CB-CB 3.82Å; E201-A207 HydrophobicContact CG-CB 4.04Å; S203-A207 WeakPolarHBondContact O-CB 3.34Å; S203-A207 PolarHBondContact O-N 3.3Å; S203-A207 VanDerWaalsContact O-N 3.16Å; R204-A207 PolarHBondContact O-N 3.13Å; A207-Q209 VanDerWaalsContact C-N 3.34Å; A207-L211 WeakPolarHBondContact O-CB 3.5Å; A207-L211 PolarHBondContact O-N 3.34Å; A207-L230 HydrophobicContact CB-CD1 3.77Å; A207-L230 WeakPolarHBondContact O-CD1 3.41Å; A207-I232 HydrophobicContact CB-CG2 3.93Å; A207-V252 HydrophobicContact CB-CG1 4.05Å; A207-T254 HydrophobicContact CB-CG2 4.4Å
208E90.4Very high91.7Very high58 Ų5840.4 Ų40.427%0.27119%0.19SC..Hα-helixtrans-63-41.4173.9-78.3-177.5-170.500111.7R204 E205 L206 N212 L230 I232R204-E208 WeakPolarHBondContact O-CG 3.15Å; R204-E208 PolarHBondContact O-N 3.15Å; E205-E208 PolarHBondContact O-N 3.13Å; L206-E208 VanDerWaalsContact C-N 3.33Å; L206-E208 PolarHBondContact O-N 3.02Å; E208-N212 WeakPolarHBondContact O-CB 3.32Å; E208-N212 PolarHBondContact O-N 3.26Å; E208-N212 PolarHBondContact O-ND2 2.85Å; E208-N212 VanDerWaalsContact O-ND2 3.13Å; E208-L230 HydrophobicContact CG-CD2 3.55Å; E208-I232 HydrophobicContact CG-CD1 4.3Å
209Q87.9Confident91.4Very high55 Ų5547.3 Ų47.326%0.25722%0.22SC..Hα-helixtrans-64.3-50.1177.6179.8178.2-33.200111.9E205 L206 A207 L211 N212 N213 G486 D488E205-Q209 PolarHBondContact O-N 3.28Å; L206-Q209 WeakPolarHBondContact O-CA 3.35Å; L206-Q209 WeakPolarHBondContact O-CB 3.24Å; L206-Q209 PolarHBondContact O-N 3.14Å; A207-Q209 VanDerWaalsContact C-N 3.34Å; Q209-L211 VanDerWaalsContact C-N 3.31Å; Q209-L211 PolarHBondContact O-N 2.89Å; Q209-N212 WeakPolarHBondContact O-CB 3.43Å; Q209-N212 PolarHBondContact O-N 2.99Å; Q209-N212 VanDerWaalsContact O-N 3.08Å; Q209-N213 PolarHBondContact O-N 3.42Å; Q209-G486 PolarHBondContact OE1-O 3.17Å; Q209-D488 VanDerWaalsContact OE1-CB 3.25Å
210T93.9Very high90.9Very high21 Ų2155.7 Ų55.713%0.12925%0.252CS..Hα-helixtrans-57.9-44177-62.60000111.2I199 E201 L206 N212 N213 I214 V252I199-T210 HydrophobicContact CD1-CG2 4.19Å; I199-T210 HydrophobicContact CG2-CG2 4.17Å; E201-T210 VanDerWaalsContact OE1-CB 3.28Å; E201-T210 WeakPolarHBondContact OE1-CB 3Å; E201-T210 WeakPolarHBondContact OE1-CG2 3.42Å; E201-T210 PolarHBondContact OE1-OG1 2.72Å; L206-T210 PolarHBondContact O-N 3.36Å; L206-T210 PolarHBondContact O-OG1 3.07Å; T210-N212 PolarHBondContact O-N 2.95Å; T210-N213 WeakPolarHBondContact O-CB 3.46Å; T210-N213 PolarHBondContact O-N 2.92Å; T210-I214 HydrophobicContact CG2-CD1 4.14Å; T210-I214 WeakPolarHBondContact O-CG1 3.42Å; T210-I214 PolarHBondContact O-N 3.42Å; T210-V252 HydrophobicContact CG2-CG1 4.08Å; T210-V252 HydrophobicContact CG2-CG2 4.28Å
211L95.2Very high90.4Very high9 Ų959 Ų595%0.04727%0.269CS..Hα-helixtrans-64-38.7175.3-167.588.9000112.7A207 Q209 N213 I214 K215 E228 L230 V252A207-L211 WeakPolarHBondContact O-CB 3.5Å; A207-L211 PolarHBondContact O-N 3.34Å; Q209-L211 VanDerWaalsContact C-N 3.31Å; Q209-L211 PolarHBondContact O-N 2.89Å; L211-N213 VanDerWaalsContact C-N 3.31Å; L211-N213 PolarHBondContact O-N 3.15Å; L211-I214 PolarHBondContact O-N 2.91Å; L211-K215 WeakPolarHBondContact O-CB 3.46Å; L211-K215 WeakPolarHBondContact O-CG 3.28Å; L211-K215 PolarHBondContact O-N 2.96Å; L211-E228 HydrophobicContact CD1-CB 4Å; L211-E228 HydrophobicContact CD1-CG 3.64Å; L211-E228 HydrophobicContact CG-CG 4.14Å; L211-L230 HydrophobicContact CB-CD1 4.23Å; L211-L230 HydrophobicContact CD1-CB 4.35Å; L211-L230 HydrophobicContact CD2-CB 3.69Å; L211-L230 HydrophobicContact CD2-CD1 4.38Å; L211-L230 HydrophobicContact CD2-CD2 4.36Å; L211-L230 HydrophobicContact CD2-CG 4.36Å; L211-V252 HydrophobicContact CB-CG2 4.42Å; L211-V252 HydrophobicContact CD1-CB 4.15Å; L211-V252 HydrophobicContact CD1-CG2 3.86Å
212N92.9Very high89.8Confident76 Ų7665.7 Ų65.741%0.40631%0.305SS..Hα-helixtrans-64.3-37.9176.4-73.8-29000111.5E208 Q209 T210 K215 Q216E208-N212 WeakPolarHBondContact O-CB 3.32Å; E208-N212 PolarHBondContact O-N 3.26Å; E208-N212 PolarHBondContact O-ND2 2.85Å; E208-N212 VanDerWaalsContact O-ND2 3.13Å; Q209-N212 WeakPolarHBondContact O-CB 3.43Å; Q209-N212 PolarHBondContact O-N 2.99Å; Q209-N212 VanDerWaalsContact O-N 3.08Å; T210-N212 PolarHBondContact O-N 2.95Å; N212-K215 WeakPolarHBondContact O-CB 3.44Å; N212-K215 PolarHBondContact O-N 3.49Å; N212-Q216 WeakPolarHBondContact O-CG 3.43Å; N212-Q216 PolarHBondContact O-N 2.93Å
213N92.9Very high89.3Confident66 Ų6672.6 Ų72.635%0.35334%0.341SS..Hα-helixtrans-63.6-47.2173.2-69.7-14.7000111Q209 T210 L211 K215 Q216 F217Q209-N213 PolarHBondContact O-N 3.42Å; T210-N213 WeakPolarHBondContact O-CB 3.46Å; T210-N213 PolarHBondContact O-N 2.92Å; L211-N213 VanDerWaalsContact C-N 3.31Å; L211-N213 PolarHBondContact O-N 3.15Å; N213-K215 VanDerWaalsContact C-N 3.25Å; N213-K215 PolarHBondContact O-N 2.72Å; N213-Q216 WeakPolarHBondContact O-CA 3.03Å; N213-Q216 WeakPolarHBondContact O-CB 3.45Å; N213-Q216 PolarHBondContact O-N 3.34Å; N213-F217 HydrophobicContact CB-CD2 4.5Å; N213-F217 HydrophobicContact CB-CE2 4.08Å; N213-F217 WeakPolarHBondContact O-CD2 3.5Å; N213-F217 PolarHBondContact O-N 2.81Å
214I94.3Very high89Confident21 Ų2176.4 Ų76.411%0.10837%0.366CS..Hα-helixtrans-56-42.2173.8-69.1159.9000111.1I199 T210 L211 Q216 F217 K218 E228 I250 V252I199-I214 HydrophobicContact CD1-CD1 3.91Å; T210-I214 HydrophobicContact CG2-CD1 4.14Å; T210-I214 WeakPolarHBondContact O-CG1 3.42Å; T210-I214 PolarHBondContact O-N 3.42Å; L211-I214 PolarHBondContact O-N 2.91Å; I214-Q216 VanDerWaalsContact C-N 3.27Å; I214-Q216 PolarHBondContact O-N 3.04Å; I214-F217 PolarHBondContact O-N 3.38Å; I214-K218 WeakPolarHBondContact O-CB 3.48Å; I214-K218 PolarHBondContact O-N 3.42Å; I214-E228 HydrophobicContact CG2-CB 4.08Å; I214-E228 HydrophobicContact CG2-CG 4.29Å; I214-I250 HydrophobicContact CD1-CG2 3.98Å; I214-I250 HydrophobicContact CG2-CD1 4.18Å; I214-V252 HydrophobicContact CD1-CG2 3.47Å; I214-V252 VanDerWaalsContact CD1-CG2 3.47Å
215K93.8Very high89Confident81 Ų8181.1 Ų81.135%0.35239%0.388SS..Hα-helixtrans-63.7-29.3175.5-78.7174.6-180177.70113.7L211 N212 N213 K219 E228L211-K215 WeakPolarHBondContact O-CB 3.46Å; L211-K215 WeakPolarHBondContact O-CG 3.28Å; L211-K215 PolarHBondContact O-N 2.96Å; N212-K215 WeakPolarHBondContact O-CB 3.44Å; N212-K215 PolarHBondContact O-N 3.49Å; N213-K215 VanDerWaalsContact C-N 3.25Å; N213-K215 PolarHBondContact O-N 2.72Å; K215-K219 WeakPolarHBondContact O-CG 3.49Å; K215-E228 WeakPolarHBondContact CE-OE1 3.46Å; K215-E228 HydrophobicContact CG-CG 4.25Å; K215-E228 WeakPolarHBondContact CG-OE1 3.35Å
216Q92.3Very high89.3Confident108 Ų10882 Ų8251%0.50539%0.394SS..Hα-helixtrans-75-45.6174.2-69176.429.900110.6N212 N213 I214 K219N212-Q216 WeakPolarHBondContact O-CG 3.43Å; N212-Q216 PolarHBondContact O-N 2.93Å; N213-Q216 WeakPolarHBondContact O-CA 3.03Å; N213-Q216 WeakPolarHBondContact O-CB 3.45Å; N213-Q216 PolarHBondContact O-N 3.34Å; I214-Q216 VanDerWaalsContact C-N 3.27Å; I214-Q216 PolarHBondContact O-N 3.04Å; Q216-K219 PolarHBondContact O-N 3.35Å
217F89.6Confident89.7Confident143 Ų14386.6 Ų86.663%0.62741%0.41SS*.Hα-helixtrans-65.3-43.7179-64.4-55.7000112.7N213 I214 K219 Y220N213-F217 HydrophobicContact CB-CD2 4.5Å; N213-F217 HydrophobicContact CB-CE2 4.08Å; N213-F217 WeakPolarHBondContact O-CD2 3.5Å; N213-F217 PolarHBondContact O-N 2.81Å; I214-F217 PolarHBondContact O-N 3.38Å; F217-K219 PolarHBondContact O-N 3.36Å; F217-Y220 PolarHBondContact O-N 2.66Å; F217-Y220 VanDerWaalsContact O-N 3.12Å
218K91.3Very high89.8Confident64 Ų6487.9 Ų87.928%0.27842%0.416SS..G310 helixtrans-62.1-20.7-176.482.6179.2-163.4172.60113.9I214 Y220 I221 L226 E228I214-K218 WeakPolarHBondContact O-CB 3.48Å; I214-K218 PolarHBondContact O-N 3.42Å; K218-Y220 PolarHBondContact O-N 2.7Å; K218-Y220 VanDerWaalsContact O-N 3.15Å; K218-I221 PolarHBondContact O-N 3.06Å; K218-I221 VanDerWaalsContact O-N 3.09Å; K218-L226 HydrophobicContact CB-CB 4.31Å; K218-L226 HydrophobicContact CB-CD1 4.49Å; K218-E228 WeakPolarHBondContact CD-OE2 3.35Å; K218-E228 WeakPolarHBondContact CE-OE2 3.5Å; K218-E228 IonicContact NZ-OE1 3.71Å; K218-E228 PolarHBondContact NZ-OE1 2.74Å; K218-E228 IonicContact NZ-OE2 3.92Å; K218-E228 PolarHBondContact NZ-OE2 3.41Å
219K90.3Very high90.1Very high146 Ų14685.9 Ų85.964%0.63541%0.407SS*.G310 helixtrans-60.4-21.4177.7-71.7173.5-176-179.50112.7K215 Q216 F217K215-K219 WeakPolarHBondContact O-CG 3.49Å; Q216-K219 PolarHBondContact O-N 3.35Å; F217-K219 PolarHBondContact O-N 3.36Å
220Y89Confident90.5Very high199 Ų19984.7 Ų84.778%0.7840%0.402SS*.G310 helixtrans-103.710.2-179-53.7-75000112.5F217 K218F217-Y220 PolarHBondContact O-N 2.66Å; F217-Y220 VanDerWaalsContact O-N 3.12Å; K218-Y220 PolarHBondContact O-N 2.7Å; K218-Y220 VanDerWaalsContact O-N 3.15Å
221I86Confident90.5Very high70 Ų7083.7 Ų83.736%0.35940%0.396SS..  trans-122.696.7-179-54.2176.8000108.8K218 P224 L226K218-I221 PolarHBondContact O-N 3.06Å; K218-I221 VanDerWaalsContact O-N 3.09Å; I221-P224 WeakPolarHBondContact CG2-O 3.37Å; I221-L226 HydrophobicContact CB-CD1 4.44Å; I221-L226 HydrophobicContact CD1-CD1 3.68Å; I221-L226 HydrophobicContact CG2-CD1 4.29Å; I221-L226 HydrophobicContact CG2-CG 4.32Å
222D83.7Confident90.4Very high140 Ų14083.4 Ų83.475%0.74940%0.395SS*.THydrogen-bonded Turntrans-91-23.8-177.5-65.5-39000113.2K225D222-K225 PolarHBondContact O-N 3.28Å
223N79.4Confident89.9Confident153 Ų15380.6 Ų80.682%0.81838%0.383SS*.THydrogen-bonded Turntrans-143.8109.1-179.9-171.524000112.4
224P78.3Confident89.1Confident87 Ų8780.5 Ų80.557%0.56540%0.398SS*.THydrogen-bonded Turncis-74146.3-2.931.2-34.7000112.1I221 L226I221-P224 WeakPolarHBondContact CG2-O 3.37Å; P224-L226 PolarHBondContact O-N 2.89Å; P224-L226 VanDerWaalsContact O-N 3.13Å
225K85.9Confident88.5Confident174 Ų17482.5 Ų82.576%0.75741%0.411SS*.THydrogen-bonded Turntrans-70.9106.8173-174.8172.2-174169.80110.2D222D222-K225 PolarHBondContact O-N 3.28Å
226L91.1Very high87.8Confident42 Ų4281.2 Ų81.222%0.2242%0.416CS..  trans-71.1137.1-175.8-63.4175.2000112.6K218 I221 P224 D249K218-L226 HydrophobicContact CB-CB 4.31Å; K218-L226 HydrophobicContact CB-CD1 4.49Å; I221-L226 HydrophobicContact CB-CD1 4.44Å; I221-L226 HydrophobicContact CD1-CD1 3.68Å; I221-L226 HydrophobicContact CG2-CD1 4.29Å; I221-L226 HydrophobicContact CG2-CG 4.32Å; P224-L226 PolarHBondContact O-N 2.89Å; P224-L226 VanDerWaalsContact O-N 3.13Å; L226-D249 HydrophobicContact CD2-CB 4.38Å
227R93.1Very high87.3Confident105 Ų10578 Ų7840%0.39641%0.408SS..  trans-115.5127.8172.9-62.5176.959.3119.93.3110.3N246 G247 V248 D249 I250R227-N246 PolarHBondContact NH1-O 3.48Å; R227-N246 PolarHBondContact NH2-O 3.04Å; R227-G247 PolarHBondContact NE-O 2.84Å; R227-G247 PolarHBondContact NH2-O 2.87Å; R227-V248 WeakPolarHBondContact O-CG2 3.14Å; R227-D249 PolarHBondContact N-OD2 2.89Å; R227-D249 WeakPolarHBondContact O-CA 3.4Å; R227-D249 WeakPolarHBondContact O-CB 3.26Å; R227-D249 PolarHBondContact O-N 2.91Å; R227-I250 PolarHBondContact O-N 2.88Å; R227-I250 VanDerWaalsContact O-N 3.08Å
228E95Very high87.1Confident28 Ų2881.3 Ų81.313%0.13142%0.416CS..EExtended strand (participates in β ladder)trans-121.1150.8-17877.2-66.1172.100111.9L211 I214 K215 K218 I250L211-E228 HydrophobicContact CD1-CB 4Å; L211-E228 HydrophobicContact CD1-CG 3.64Å; L211-E228 HydrophobicContact CG-CG 4.14Å; I214-E228 HydrophobicContact CG2-CB 4.08Å; I214-E228 HydrophobicContact CG2-CG 4.29Å; K215-E228 WeakPolarHBondContact CE-OE1 3.46Å; K215-E228 HydrophobicContact CG-CG 4.25Å; K215-E228 WeakPolarHBondContact CG-OE1 3.35Å; K218-E228 WeakPolarHBondContact CD-OE2 3.35Å; K218-E228 WeakPolarHBondContact CE-OE2 3.5Å; K218-E228 IonicContact NZ-OE1 3.71Å; K218-E228 PolarHBondContact NZ-OE1 2.74Å; K218-E228 IonicContact NZ-OE2 3.92Å; K218-E228 PolarHBondContact NZ-OE2 3.41Å; E228-I250 CarbonylContact C-O 3.6Å; E228-I250 WeakPolarHBondContact CA-O 3.31Å; E228-I250 HydrophobicContact CB-CB 4.4Å
229L95.9Very high86.9Confident15 Ų1582.6 Ų82.68%0.07943%0.426CS..EExtended strand (participates in β ladder)trans-137.7139.9175.2178.361.6000111.5I231 V243 L244 V248 I250 V251 V252L229-I231 HydrophobicContact CD2-CD1 4.06Å; L229-I231 HydrophobicContact CD2-CG1 3.93Å; L229-I231 HydrophobicContact CG-CG1 3.95Å; L229-V243 HydrophobicContact CB-CG1 4.38Å; L229-V243 HydrophobicContact CD1-CB 3.88Å; L229-V243 HydrophobicContact CD1-CG1 3.86Å; L229-V243 HydrophobicContact CD1-CG2 4.33Å; L229-V243 HydrophobicContact CD2-CB 4.43Å; L229-V243 HydrophobicContact CD2-CG1 4.44Å; L229-V243 HydrophobicContact CG-CG1 4.45Å; L229-L244 HydrophobicContact CD2-CD1 4.15Å; L229-L244 HydrophobicContact CD2-CD2 3.81Å; L229-L244 HydrophobicContact CD2-CG 3.49Å; L229-L244 VanDerWaalsContact CD2-CG 3.49Å; L229-V248 HydrophobicContact CB-CG2 3.72Å; L229-I250 PolarHBondContact N-O 3.31Å; L229-V251 HydrophobicContact CB-CG2 4.49Å; L229-V252 PolarHBondContact O-N 2.78Å
230L96.1Very high86.7Confident30 Ų3075.9 Ų75.916%0.15740%0.397CS..EExtended strand (participates in β ladder)trans-94.4122.1169.7-167.964.4000111.5A207 E208 L211 I232 Q240 V252A207-L230 HydrophobicContact CB-CD1 3.77Å; A207-L230 WeakPolarHBondContact O-CD1 3.41Å; E208-L230 HydrophobicContact CG-CD2 3.55Å; L211-L230 HydrophobicContact CB-CD1 4.23Å; L211-L230 HydrophobicContact CD1-CB 4.35Å; L211-L230 HydrophobicContact CD2-CB 3.69Å; L211-L230 HydrophobicContact CD2-CD1 4.38Å; L211-L230 HydrophobicContact CD2-CD2 4.36Å; L211-L230 HydrophobicContact CD2-CG 4.36Å; L230-I232 HydrophobicContact CD1-CG2 3.98Å; L230-I232 HydrophobicContact CD2-CD1 3.7Å; L230-I232 HydrophobicContact CD2-CG1 4.01Å; L230-I232 HydrophobicContact CD2-CG2 4.47Å; L230-I232 HydrophobicContact CG-CD1 4.26Å; L230-I232 HydrophobicContact CG-CG1 4.06Å; L230-I232 HydrophobicContact CG-CG2 3.98Å; L230-Q240 PolarHBondContact O-NE2 2.94Å; L230-V252 CarbonylContact C-O 3.51Å; L230-V252 WeakPolarHBondContact CA-O 3.3Å; L230-V252 HydrophobicContact CD1-CB 4.34Å; L230-V252 HydrophobicContact CD1-CG1 4.44Å
231I95.3Very high86.6Confident0 Ų068 Ų680%037%0.368CS..EExtended strand (participates in β ladder)trans-114.889.2178.5-59.5-174.8000109.4L229 V251 V252 G253 T254 R257 L258 L261 L267L229-I231 HydrophobicContact CD2-CD1 4.06Å; L229-I231 HydrophobicContact CD2-CG1 3.93Å; L229-I231 HydrophobicContact CG-CG1 3.95Å; I231-V251 HydrophobicContact CB-CG1 4.34Å; I231-V251 HydrophobicContact CD1-CB 4.5Å; I231-V251 HydrophobicContact CD1-CG1 3.47Å; I231-V251 VanDerWaalsContact CD1-CG1 3.47Å; I231-V251 HydrophobicContact CD1-CG2 4.15Å; I231-V251 HydrophobicContact CG1-CG1 3.89Å; I231-V252 PolarHBondContact N-O 3.43Å; I231-G253 CarbonylContact O-C 3.57Å; I231-G253 WeakPolarHBondContact O-CA 3.36Å; I231-T254 PolarHBondContact O-N 3.35Å; I231-R257 HydrophobicContact CG2-CB 3.97Å; I231-R257 HydrophobicContact CG2-CG 3.45Å; I231-R257 VanDerWaalsContact CG2-CG 3.45Å; I231-L258 HydrophobicContact CB-CD2 3.93Å; I231-L258 HydrophobicContact CD1-CD2 4.16Å; I231-L258 HydrophobicContact CG2-CD2 3.84Å; I231-L258 HydrophobicContact CG2-CG 4.26Å; I231-L261 HydrophobicContact CD1-CD1 3.93Å; I231-L261 HydrophobicContact CG1-CD1 4.4Å; I231-L261 HydrophobicContact CG2-CD1 3.64Å; I231-L267 HydrophobicContact CD1-CD1 4.45Å; I231-L267 HydrophobicContact CD1-CD2 4.01Å
232I91.8Very high86.7Confident4 Ų467.1 Ų67.12%0.02137%0.368CS..  trans-128.3156.9178.160.6169.5000111.3R204 A207 E208 L230 V235 Q240 T254R204-I232 HydrophobicContact CB-CB 4.49Å; R204-I232 HydrophobicContact CB-CD1 4.18Å; R204-I232 HydrophobicContact CB-CG2 4.41Å; R204-I232 HydrophobicContact CG-CB 4.07Å; R204-I232 HydrophobicContact CG-CD1 4.45Å; R204-I232 HydrophobicContact CG-CG2 4.31Å; A207-I232 HydrophobicContact CB-CG2 3.93Å; E208-I232 HydrophobicContact CG-CD1 4.3Å; L230-I232 HydrophobicContact CD1-CG2 3.98Å; L230-I232 HydrophobicContact CD2-CD1 3.7Å; L230-I232 HydrophobicContact CD2-CG1 4.01Å; L230-I232 HydrophobicContact CD2-CG2 4.47Å; L230-I232 HydrophobicContact CG-CD1 4.26Å; L230-I232 HydrophobicContact CG-CG1 4.06Å; L230-I232 HydrophobicContact CG-CG2 3.98Å; I232-V235 HydrophobicContact CD1-CG2 4.21Å; I232-V235 HydrophobicContact CG1-CG2 3.96Å; I232-Q240 PolarHBondContact O-NE2 3.47Å; I232-T254 HydrophobicContact CG2-CG2 3.89Å
233G83.9Confident87Confident16 Ų1662.8 Ų62.817%0.16535%0.347CS..THydrogen-bonded Turntrans-7015917100000112.4R204 V235R204-G233 WeakPolarHBondContact CD-O 3.31Å; R204-G233 PolarHBondContact NE-O 2.84Å; R204-G233 PolarHBondContact NH1-O 2.7Å; G233-V235 VanDerWaalsContact C-N 3.29Å; G233-V235 PolarHBondContact O-N 2.95Å
234G76.1Confident87.4Confident64 Ų6455.7 Ų55.766%0.6631%0.309SS*.THydrogen-bonded Turntrans84.1-4.2179.300000115.2
235V80.8Confident87.8Confident64 Ų6458.4 Ų58.439%0.38831%0.314SS..SBendtrans-100145.5168179.80000108.8I232 G233 A237 Q240I232-V235 HydrophobicContact CD1-CG2 4.21Å; I232-V235 HydrophobicContact CG1-CG2 3.96Å; G233-V235 VanDerWaalsContact C-N 3.29Å; G233-V235 PolarHBondContact O-N 2.95Å; V235-A237 PolarHBondContact O-N 3.26Å; V235-Q240 HydrophobicContact CG1-CG 4.28Å
236A79.9Confident87.8Confident54 Ų5455.4 Ų55.445%0.44631%0.306SS..  trans-61127.6179.200000110.6R238 D239A236-R238 PolarHBondContact O-N 2.96Å; A236-D239 PolarHBondContact O-N 2.88Å; A236-D239 VanDerWaalsContact O-N 3.15Å
237A80.3Confident87.7Confident41 Ų4153.4 Ų53.434%0.33930%0.296SS..Hα-helixtrans-56.8-36.2-177.900000112.8V235 D239 Q240 L241 R257V235-A237 PolarHBondContact O-N 3.26Å; A237-D239 VanDerWaalsContact C-N 3.3Å; A237-D239 PolarHBondContact O-N 3.13Å; A237-Q240 PolarHBondContact O-N 3.06Å; A237-L241 VanDerWaalsContact O-CG 3.23Å; A237-L241 WeakPolarHBondContact O-CG 3.3Å; A237-L241 PolarHBondContact O-N 3.46Å; A237-R257 VanDerWaalsContact CA-NH2 3.29Å
238R85.9Confident87.7Confident211 Ų21148.5 Ų48.580%0.79628%0.277SS*.Hα-helixtrans-59.3-40.6-179.7-173.7178.6178.5176.7-1112.2A236 L241 S242A236-R238 PolarHBondContact O-N 2.96Å; R238-L241 PolarHBondContact O-N 3.49Å; R238-S242 WeakPolarHBondContact O-CB 3.2Å; R238-S242 PolarHBondContact O-N 3.08Å
239D86.4Confident87.6Confident92 Ų9248.6 Ų48.649%0.49228%0.279SS..Hα-helixtrans-67.6-45.2-177.7-58.6-16000110.2A236 A237 L241 S242 V243A236-D239 PolarHBondContact O-N 2.88Å; A236-D239 VanDerWaalsContact O-N 3.15Å; A237-D239 VanDerWaalsContact C-N 3.3Å; A237-D239 PolarHBondContact O-N 3.13Å; D239-L241 VanDerWaalsContact C-N 3.33Å; D239-L241 PolarHBondContact O-N 3.03Å; D239-S242 PolarHBondContact O-N 3.38Å; D239-S242 PolarHBondContact O-OG 3.04Å; D239-V243 WeakPolarHBondContact O-CG2 3.13Å; D239-V243 PolarHBondContact O-N 2.85Å
240Q87Confident87.6Confident5 Ų549.3 Ų49.32%0.02328%0.282CS..Hα-helixtrans-61-41.8176.1-68.1173.1-23.400112L230 I232 V235 A237 V243 L244 R257L230-Q240 PolarHBondContact O-NE2 2.94Å; I232-Q240 PolarHBondContact O-NE2 3.47Å; V235-Q240 HydrophobicContact CG1-CG 4.28Å; A237-Q240 PolarHBondContact O-N 3.06Å; Q240-V243 PolarHBondContact O-N 3.42Å; Q240-L244 PolarHBondContact O-N 3.22Å; Q240-L244 VanDerWaalsContact O-N 3.1Å; Q240-R257 VanDerWaalsContact OE1-NH2 3.11Å
241L87.6Confident87.7Confident33 Ų3347.9 Ų47.917%0.17328%0.275CS..Hα-helixtrans-67.8-40.8179.4-68.2170.6000112.3A237 R238 D239 V243 L244 E245 L261 K266A237-L241 VanDerWaalsContact O-CG 3.23Å; A237-L241 WeakPolarHBondContact O-CG 3.3Å; A237-L241 PolarHBondContact O-N 3.46Å; R238-L241 PolarHBondContact O-N 3.49Å; D239-L241 VanDerWaalsContact C-N 3.33Å; D239-L241 PolarHBondContact O-N 3.03Å; L241-V243 PolarHBondContact O-N 3.24Å; L241-L244 HydrophobicContact CD2-CD1 4.13Å; L241-L244 WeakPolarHBondContact O-CB 3.47Å; L241-L244 PolarHBondContact O-N 3.4Å; L241-L244 VanDerWaalsContact O-N 3.13Å; L241-E245 WeakPolarHBondContact O-CG 3.31Å; L241-E245 PolarHBondContact O-N 2.92Å; L241-L261 HydrophobicContact CD2-CD2 4.11Å; L241-K266 HydrophobicContact CD1-CD 4.06Å; L241-K266 HydrophobicContact CD2-CB 3.82Å; L241-K266 HydrophobicContact CD2-CD 3.62Å; L241-K266 HydrophobicContact CD2-CG 4.1Å; L241-K266 HydrophobicContact CG-CD 4.49Å
242S88.3Confident87.8Confident51 Ų5147.9 Ų47.936%0.35728%0.275SS..Hα-helixtrans-59.7-33.5176.2750000112.4R238 D239 N246R238-S242 WeakPolarHBondContact O-CB 3.2Å; R238-S242 PolarHBondContact O-N 3.08Å; D239-S242 PolarHBondContact O-N 3.38Å; D239-S242 PolarHBondContact O-OG 3.04Å; S242-N246 PolarHBondContact O-ND2 2.99Å
243V88.4Confident88.1Confident50 Ų5047.7 Ų47.730%0.30327%0.274SS..Hα-helixtrans-74.5-41.9176-179.80000111.2L229 D239 Q240 L241 E245 N246 G247L229-V243 HydrophobicContact CB-CG1 4.38Å; L229-V243 HydrophobicContact CD1-CB 3.88Å; L229-V243 HydrophobicContact CD1-CG1 3.86Å; L229-V243 HydrophobicContact CD1-CG2 4.33Å; L229-V243 HydrophobicContact CD2-CB 4.43Å; L229-V243 HydrophobicContact CD2-CG1 4.44Å; L229-V243 HydrophobicContact CG-CG1 4.45Å; D239-V243 WeakPolarHBondContact O-CG2 3.13Å; D239-V243 PolarHBondContact O-N 2.85Å; Q240-V243 PolarHBondContact O-N 3.42Å; L241-V243 PolarHBondContact O-N 3.24Å; V243-E245 VanDerWaalsContact C-N 3.33Å; V243-E245 PolarHBondContact O-N 3.36Å; V243-N246 PolarHBondContact O-N 3.34Å; V243-N246 VanDerWaalsContact O-N 3.15Å; V243-G247 PolarHBondContact O-N 2.97Å
244L88.9Confident88.6Confident3 Ų347.6 Ų47.62%0.01627%0.27CS..Hα-helixtrans-58.2-43.3175.1-79.1165.3000112.2P192 N193 L229 Q240 L241 N246 G247 V248 L261 L267P192-L244 CarbonylContact C-O 3.5Å; P192-L244 WeakPolarHBondContact CB-O 3.1Å; N193-L244 HydrophobicContact CB-CB 4.34Å; N193-L244 HydrophobicContact CB-CD2 4.42Å; N193-L244 PolarHBondContact N-O 3.49Å; L229-L244 HydrophobicContact CD2-CD1 4.15Å; L229-L244 HydrophobicContact CD2-CD2 3.81Å; L229-L244 HydrophobicContact CD2-CG 3.49Å; L229-L244 VanDerWaalsContact CD2-CG 3.49Å; Q240-L244 PolarHBondContact O-N 3.22Å; Q240-L244 VanDerWaalsContact O-N 3.1Å; L241-L244 HydrophobicContact CD2-CD1 4.13Å; L241-L244 WeakPolarHBondContact O-CB 3.47Å; L241-L244 PolarHBondContact O-N 3.4Å; L241-L244 VanDerWaalsContact O-N 3.13Å; L244-N246 PolarHBondContact O-N 3.4Å; L244-G247 PolarHBondContact O-N 2.95Å; L244-G247 VanDerWaalsContact O-N 3.12Å; L244-V248 HydrophobicContact CD2-CG1 3.66Å; L244-L261 HydrophobicContact CD1-CD1 4.26Å; L244-L267 HydrophobicContact CD2-CD1 3.8Å
245E86.1Confident89.4Confident145 Ų14544.6 Ų44.668%0.67824%0.239SC*.Hα-helixtrans-60.9-26.5178.8-73.9169.8-176.800112.7P192 L241 V243P192-E245 VanDerWaalsContact CB-O 3.24Å; P192-E245 WeakPolarHBondContact CB-O 3.42Å; L241-E245 WeakPolarHBondContact O-CG 3.31Å; L241-E245 PolarHBondContact O-N 2.92Å; V243-E245 VanDerWaalsContact C-N 3.33Å; V243-E245 PolarHBondContact O-N 3.36Å
246N86.4Confident89.8Confident111 Ų11143.8 Ų43.859%0.59424%0.244SC*.THydrogen-bonded Turntrans-92-0.6179.7-73.4-59.3000114.2R227 S242 V243 L244R227-N246 PolarHBondContact NH1-O 3.48Å; R227-N246 PolarHBondContact NH2-O 3.04Å; S242-N246 PolarHBondContact O-ND2 2.99Å; V243-N246 PolarHBondContact O-N 3.34Å; V243-N246 VanDerWaalsContact O-N 3.15Å; L244-N246 PolarHBondContact O-N 3.4Å
247G88.9Confident90.4Very high0 Ų043 Ų430%023%0.23CC..  trans103.7134.718000000113.4P192 R227 V243 L244P192-G247 CarbonylContact O-C 3.51Å; P192-G247 WeakPolarHBondContact O-CA 3.42Å; R227-G247 PolarHBondContact NE-O 2.84Å; R227-G247 PolarHBondContact NH2-O 2.87Å; V243-G247 PolarHBondContact O-N 2.97Å; L244-G247 PolarHBondContact O-N 2.95Å; L244-G247 VanDerWaalsContact O-N 3.12Å
248V93.1Very high91.1Very high1 Ų141.1 Ų41.11%0.00621%0.214CC..  trans-141.8139.617167.20000110.8P192 P195 R227 L229 L244 I250 V251P192-V248 PolarHBondContact O-N 2.86Å; P195-V248 WeakPolarHBondContact CA-O 3.45Å; P195-V248 HydrophobicContact CB-CG1 4.18Å; R227-V248 WeakPolarHBondContact O-CG2 3.14Å; L229-V248 HydrophobicContact CB-CG2 3.72Å; L244-V248 HydrophobicContact CD2-CG1 3.66Å; V248-I250 WeakPolarHBondContact CG2-O 3.29Å; V248-V251 HydrophobicContact CG1-CG2 3.89Å; V248-V251 HydrophobicContact CG2-CG2 3.99Å
249D93Very high91.5Very high30 Ų3033.4 Ų33.416%0.1619%0.188CC..SBendtrans-99-38.7176.3-56.2-65.2000111.5P195 K196 A197 L226 R227P195-D249 WeakPolarHBondContact CB-O 3.34Å; K196-D249 PolarHBondContact N-O 2.77Å; A197-D249 PolarHBondContact N-O 3.25Å; L226-D249 HydrophobicContact CD2-CB 4.38Å; R227-D249 PolarHBondContact N-OD2 2.89Å; R227-D249 WeakPolarHBondContact O-CA 3.4Å; R227-D249 WeakPolarHBondContact O-CB 3.26Å; R227-D249 PolarHBondContact O-N 2.91Å
250I96.3Very high91.7Very high30 Ų3032.1 Ų32.115%0.15418%0.181CC..EExtended strand (participates in β ladder)trans-126.2123.7-177.5-52.1178.5000110A197 I199 I214 R227 E228 L229 V248 V252A197-I250 HydrophobicContact CB-CG1 4.24Å; A197-I250 HydrophobicContact CB-CG2 4.21Å; I199-I250 HydrophobicContact CD1-CG2 4.35Å; I214-I250 HydrophobicContact CD1-CG2 3.98Å; I214-I250 HydrophobicContact CG2-CD1 4.18Å; R227-I250 PolarHBondContact O-N 2.88Å; R227-I250 VanDerWaalsContact O-N 3.08Å; E228-I250 CarbonylContact C-O 3.6Å; E228-I250 WeakPolarHBondContact CA-O 3.31Å; E228-I250 HydrophobicContact CB-CB 4.4Å; L229-I250 PolarHBondContact N-O 3.31Å; V248-I250 WeakPolarHBondContact CG2-O 3.29Å; I250-V252 HydrophobicContact CG2-CG2 4.46Å
251V97.6Very high91.9Very high0 Ų031.9 Ų31.90%018%0.18CC..EExtended strand (participates in β ladder)trans-108.1128.7170.8167.10000109.1P195 A197 L198 I199 L229 I231 V248 L258 L267P195-V251 HydrophobicContact CB-CB 4.34Å; P195-V251 HydrophobicContact CB-CG2 3.88Å; P195-V251 HydrophobicContact CG-CB 4.16Å; P195-V251 HydrophobicContact CG-CG2 3.75Å; A197-V251 PolarHBondContact O-N 3.36Å; L198-V251 WeakPolarHBondContact CA-O 3.35Å; L198-V251 HydrophobicContact CD1-CB 3.93Å; L198-V251 HydrophobicContact CD1-CG1 3.57Å; I199-V251 PolarHBondContact N-O 3.14Å; L229-V251 HydrophobicContact CB-CG2 4.49Å; I231-V251 HydrophobicContact CB-CG1 4.34Å; I231-V251 HydrophobicContact CD1-CB 4.5Å; I231-V251 HydrophobicContact CD1-CG1 3.47Å; I231-V251 VanDerWaalsContact CD1-CG1 3.47Å; I231-V251 HydrophobicContact CD1-CG2 4.15Å; I231-V251 HydrophobicContact CG1-CG1 3.89Å; V248-V251 HydrophobicContact CG1-CG2 3.89Å; V248-V251 HydrophobicContact CG2-CG2 3.99Å; V251-L258 HydrophobicContact CG1-CD2 3.84Å; V251-L267 HydrophobicContact CG1-CD2 4.43Å; V251-L267 HydrophobicContact CG2-CD1 4.17Å
252V98Very high92.1Very high0 Ų030.9 Ų30.90%018%0.175CC..EExtended strand (participates in β ladder)trans-112.4131.4167.3-1720000107.6I199 E201 A207 T210 L211 I214 L229 L230 I231 I250I199-V252 HydrophobicContact CB-CG1 4.37Å; I199-V252 HydrophobicContact CB-CG2 4.27Å; I199-V252 HydrophobicContact CD1-CG2 4.25Å; I199-V252 HydrophobicContact CG2-CG1 4.46Å; I199-V252 WeakPolarHBondContact O-CA 3.33Å; E201-V252 HydrophobicContact CG-CG1 3.88Å; A207-V252 HydrophobicContact CB-CG1 4.05Å; T210-V252 HydrophobicContact CG2-CG1 4.08Å; T210-V252 HydrophobicContact CG2-CG2 4.28Å; L211-V252 HydrophobicContact CB-CG2 4.42Å; L211-V252 HydrophobicContact CD1-CB 4.15Å; L211-V252 HydrophobicContact CD1-CG2 3.86Å; I214-V252 HydrophobicContact CD1-CG2 3.47Å; I214-V252 VanDerWaalsContact CD1-CG2 3.47Å; L229-V252 PolarHBondContact O-N 2.78Å; L230-V252 CarbonylContact C-O 3.51Å; L230-V252 WeakPolarHBondContact CA-O 3.3Å; L230-V252 HydrophobicContact CD1-CB 4.34Å; L230-V252 HydrophobicContact CD1-CG1 4.44Å; I231-V252 PolarHBondContact N-O 3.43Å; I250-V252 HydrophobicContact CG2-CG2 4.46Å
253G96.3Very high92.1Very high0 Ų032.5 Ų32.50%019%0.187CC..EExtended strand (participates in β ladder)trans-165.1167.7-178.900000116.3I199 V200 E201 I231 L258I199-G253 PolarHBondContact O-N 3.25Å; V200-G253 WeakPolarHBondContact CA-O 3.36Å; E201-G253 PolarHBondContact N-O 3.16Å; I231-G253 CarbonylContact O-C 3.57Å; I231-G253 WeakPolarHBondContact O-CA 3.36Å; G253-L258 WeakPolarHBondContact O-CD1 3.34Å
254T94.4Very high92.1Very high14 Ų1433.3 Ų33.39%0.08619%0.192CC..  trans-95.2143.4176.954.70000111.3E201 S203 R204 A207 I231 I232 G256 R257 L258E201-T254 WeakPolarHBondContact O-CA 3.5Å; S203-T254 VanDerWaalsContact C-CG2 3.46Å; S203-T254 WeakPolarHBondContact O-CG2 3.42Å; R204-T254 HydrophobicContact CG-CG2 4.09Å; A207-T254 HydrophobicContact CB-CG2 4.4Å; I231-T254 PolarHBondContact O-N 3.35Å; I232-T254 HydrophobicContact CG2-CG2 3.89Å; T254-G256 PolarHBondContact O-N 3.22Å; T254-R257 PolarHBondContact O-N 3.12Å; T254-R257 VanDerWaalsContact O-N 3.16Å; T254-L258 PolarHBondContact O-N 3.3Å; T254-L258 VanDerWaalsContact O-N 3.12Å
255P93.8Very high91.9Very high1 Ų135.6 Ų35.61%0.00622%0.216CC..Hα-helixtrans-44.2-53.1-174.6-35.936.7000115.9V200 E201 R257 L258 D259 L283 Y288 F291V200-P255 HydrophobicContact CG1-CG 3.97Å; E201-P255 WeakPolarHBondContact O-CD 3.32Å; P255-R257 VanDerWaalsContact C-N 3.32Å; P255-R257 PolarHBondContact O-N 2.84Å; P255-L258 PolarHBondContact O-N 3.18Å; P255-D259 WeakPolarHBondContact O-CB 3.37Å; P255-D259 PolarHBondContact O-N 3.18Å; P255-L283 HydrophobicContact CG-CD2 3.51Å; P255-Y288 HydrophobicContact CB-CD1 3.43Å; P255-Y288 VanDerWaalsContact CB-CD1 3.43Å; P255-Y288 HydrophobicContact CB-CD2 3.95Å; P255-Y288 HydrophobicContact CB-CE1 3.6Å; P255-Y288 HydrophobicContact CB-CE2 4.06Å; P255-Y288 HydrophobicContact CB-CG 3.63Å; P255-Y288 HydrophobicContact CG-CD1 4.09Å; P255-Y288 HydrophobicContact CG-CD2 3.68Å; P255-Y288 HydrophobicContact CG-CE1 4.37Å; P255-Y288 HydrophobicContact CG-CE2 3.95Å; P255-Y288 HydrophobicContact CG-CG 3.74Å; P255-F291 VanDerWaalsContact CA-CE1 3.46Å; P255-F291 HydrophobicContact CB-CD1 3.59Å; P255-F291 HydrophobicContact CB-CE1 3.49Å; P255-F291 VanDerWaalsContact CB-CE1 3.49Å; P255-F291 HydrophobicContact CB-CG 4.27Å; P255-F291 HydrophobicContact CB-CZ 4.11Å; P255-F291 HydrophobicContact CG-CD1 4.11Å; P255-F291 HydrophobicContact CG-CE1 3.85Å
256G90.1Very high92.1Very high48 Ų4833.2 Ų33.250%0.49520%0.204SC..Hα-helixtrans-60.9-36.8-173.900000114.2T254T254-G256 PolarHBondContact O-N 3.22Å
257R91.5Very high92.5Very high38 Ų3828.1 Ų28.114%0.14318%0.176CC..Hα-helixtrans-81.2-35.6178.7-170.869.7-179.613716.5111.8I231 A237 Q240 T254 P255 D260 L261I231-R257 HydrophobicContact CG2-CB 3.97Å; I231-R257 HydrophobicContact CG2-CG 3.45Å; I231-R257 VanDerWaalsContact CG2-CG 3.45Å; A237-R257 VanDerWaalsContact CA-NH2 3.29Å; Q240-R257 VanDerWaalsContact OE1-NH2 3.11Å; T254-R257 PolarHBondContact O-N 3.12Å; T254-R257 VanDerWaalsContact O-N 3.16Å; P255-R257 VanDerWaalsContact C-N 3.32Å; P255-R257 PolarHBondContact O-N 2.84Å; R257-D260 IonicContact CZ-OD2 2.8Å; R257-D260 IonicContact NH1-OD2 3.15Å; R257-D260 PolarHBondContact NH1-OD2 2.92Å; R257-L261 PolarHBondContact O-N 3.21Å
258L95.3Very high92.6Very high1 Ų130.7 Ų30.71%0.00519%0.19CC..Hα-helixtrans-62.4-45.8174.1-73.3172.6000111L198 V200 I231 V251 G253 T254 P255 D260 L261 V262 L267 F291L198-L258 HydrophobicContact CD1-CD1 4.27Å; L198-L258 HydrophobicContact CD1-CD2 3.91Å; V200-L258 HydrophobicContact CG1-CD1 4.38Å; V200-L258 HydrophobicContact CG2-CD1 4.18Å; I231-L258 HydrophobicContact CB-CD2 3.93Å; I231-L258 HydrophobicContact CD1-CD2 4.16Å; I231-L258 HydrophobicContact CG2-CD2 3.84Å; I231-L258 HydrophobicContact CG2-CG 4.26Å; V251-L258 HydrophobicContact CG1-CD2 3.84Å; G253-L258 WeakPolarHBondContact O-CD1 3.34Å; T254-L258 PolarHBondContact O-N 3.3Å; T254-L258 VanDerWaalsContact O-N 3.12Å; P255-L258 PolarHBondContact O-N 3.18Å; L258-D260 VanDerWaalsContact C-N 3.33Å; L258-D260 PolarHBondContact O-N 2.82Å; L258-L261 PolarHBondContact O-N 2.83Å; L258-V262 WeakPolarHBondContact O-CB 3.49Å; L258-V262 VanDerWaalsContact O-CG2 3.27Å; L258-V262 WeakPolarHBondContact O-CG2 3.32Å; L258-V262 PolarHBondContact O-N 3.49Å; L258-L267 HydrophobicContact CD2-CD2 3.91Å; L258-F291 HydrophobicContact CB-CE2 4.1Å; L258-F291 HydrophobicContact CB-CZ 3.68Å; L258-F291 HydrophobicContact CD1-CZ 4.24Å
259D93.2Very high92.6Very high48 Ų4830.9 Ų30.926%0.25719%0.191SC..Hα-helixtrans-59.5-42.8179.9-157.125.7000111.6P255 S263 F291 R294P255-D259 WeakPolarHBondContact O-CB 3.37Å; P255-D259 PolarHBondContact O-N 3.18Å; D259-S263 WeakPolarHBondContact O-CB 3.47Å; D259-S263 PolarHBondContact O-N 2.95Å; D259-S263 PolarHBondContact O-OG 2.98Å; D259-F291 HydrophobicContact CB-CD2 3.53Å; D259-F291 HydrophobicContact CB-CE2 3.6Å; D259-R294 IonicContact OD1-NE 3.38Å; D259-R294 IonicContact OD1-NH2 3.59Å; D259-R294 PolarHBondContact OD1-NH2 2.84Å; D259-R294 IonicContact OD2-CZ 2.7Å; D259-R294 IonicContact OD2-NH2 3.37Å; D259-R294 PolarHBondContact OD2-NH2 2.89Å
260D90.8Very high92.3Very high65 Ų6531.8 Ų31.835%0.34820%0.2SC..Hα-helixtrans-59.2-49174.6176.551.8000112.2R257 L258 S263 T264R257-D260 IonicContact CZ-OD2 2.8Å; R257-D260 IonicContact NH1-OD2 3.15Å; R257-D260 PolarHBondContact NH1-OD2 2.92Å; L258-D260 VanDerWaalsContact C-N 3.33Å; L258-D260 PolarHBondContact O-N 2.82Å; D260-S263 PolarHBondContact O-OG 2.8Å; D260-S263 VanDerWaalsContact O-OG 3.13Å; D260-T264 WeakPolarHBondContact O-CB 3.33Å; D260-T264 VanDerWaalsContact O-CG2 3.3Å; D260-T264 WeakPolarHBondContact O-CG2 3.37Å; D260-T264 PolarHBondContact O-N 2.96Å; D260-T264 VanDerWaalsContact O-N 3.09Å; D260-T264 PolarHBondContact O-OG1 3.38Å
261L91.6Very high91.9Very high0 Ų030.5 Ų30.50%019%0.193CC..Hα-helixtrans-72.5-32.7-177.4-66.3-175.2000113.2I231 L241 L244 R257 L258 T264 G265 K266 L267I231-L261 HydrophobicContact CD1-CD1 3.93Å; I231-L261 HydrophobicContact CG1-CD1 4.4Å; I231-L261 HydrophobicContact CG2-CD1 3.64Å; L241-L261 HydrophobicContact CD2-CD2 4.11Å; L244-L261 HydrophobicContact CD1-CD1 4.26Å; R257-L261 PolarHBondContact O-N 3.21Å; L258-L261 PolarHBondContact O-N 2.83Å; L261-T264 PolarHBondContact O-OG1 3.26Å; L261-G265 PolarHBondContact O-N 3.47Å; L261-K266 HydrophobicContact CB-CB 4.5Å; L261-K266 HydrophobicContact CD2-CB 4.1Å; L261-K266 HydrophobicContact CD2-CD 3.96Å; L261-K266 PolarHBondContact O-N 3.4Å; L261-L267 HydrophobicContact CB-CB 3.93Å; L261-L267 PolarHBondContact O-N 3.43Å
262V92.3Very high91.7Very high12 Ų1230.5 Ų30.57%0.07319%0.193CC..Hα-helixtrans-71.6-49.6175.4171.90000110.5L258 T264 G265 L267 L269L258-V262 WeakPolarHBondContact O-CB 3.49Å; L258-V262 VanDerWaalsContact O-CG2 3.27Å; L258-V262 WeakPolarHBondContact O-CG2 3.32Å; L258-V262 PolarHBondContact O-N 3.49Å; V262-T264 VanDerWaalsContact C-N 3.27Å; V262-T264 PolarHBondContact O-N 2.89Å; V262-G265 PolarHBondContact O-N 3.35Å; V262-L267 HydrophobicContact CG2-CB 4.21Å; V262-L267 HydrophobicContact CG2-CD2 3.91Å; V262-L267 HydrophobicContact CG2-CG 4.25Å; V262-L269 HydrophobicContact CG1-CD1 3.74Å; V262-L269 HydrophobicContact CG1-CG 4.23Å; V262-L269 HydrophobicContact CG2-CD1 4.01Å; V262-L269 HydrophobicContact CG2-CD2 4.02Å; V262-L269 HydrophobicContact CG2-CG 4.1Å
263S87.9Confident91.3Very high85 Ų8532.3 Ų32.359%0.59420%0.2SC*.Hα-helixtrans-63.4-31.4-178.7600000113.2D259 D260 G265D259-S263 WeakPolarHBondContact O-CB 3.47Å; D259-S263 PolarHBondContact O-N 2.95Å; D259-S263 PolarHBondContact O-OG 2.98Å; D260-S263 PolarHBondContact O-OG 2.8Å; D260-S263 VanDerWaalsContact O-OG 3.13Å; S263-G265 VanDerWaalsContact C-N 3.29Å
264T87.7Confident91.2Very high68 Ų6837.1 Ų37.142%0.41722%0.221SC..THydrogen-bonded Turntrans-841.5174.457.80000113.9D260 L261 V262 K266D260-T264 WeakPolarHBondContact O-CB 3.33Å; D260-T264 VanDerWaalsContact O-CG2 3.3Å; D260-T264 WeakPolarHBondContact O-CG2 3.37Å; D260-T264 PolarHBondContact O-N 2.96Å; D260-T264 VanDerWaalsContact O-N 3.09Å; D260-T264 PolarHBondContact O-OG1 3.38Å; L261-T264 PolarHBondContact O-OG1 3.26Å; V262-T264 VanDerWaalsContact C-N 3.27Å; V262-T264 PolarHBondContact O-N 2.89Å; T264-K266 PolarHBondContact O-N 3.31Å; T264-K266 WeakPolarHBondContact OG1-CD 3.43Å
265G86.5Confident91.4Very high51 Ų5136.5 Ų36.553%0.52622%0.217SC..THydrogen-bonded Turntrans71.18-179.800000114.8L261 V262 S263L261-G265 PolarHBondContact O-N 3.47Å; V262-G265 PolarHBondContact O-N 3.35Å; S263-G265 VanDerWaalsContact C-N 3.29Å
266K90.3Very high91.6Very high95 Ų9537.6 Ų37.641%0.41322%0.224SC..SBendtrans-75.3-32.9-179.5-66.9178.2-178.4179.40112N193 L241 L261 T264N193-K266 WeakPolarHBondContact CB-O 3.48Å; N193-K266 PolarHBondContact ND2-O 2.89Å; L241-K266 HydrophobicContact CD1-CD 4.06Å; L241-K266 HydrophobicContact CD2-CB 3.82Å; L241-K266 HydrophobicContact CD2-CD 3.62Å; L241-K266 HydrophobicContact CD2-CG 4.1Å; L241-K266 HydrophobicContact CG-CD 4.49Å; L261-K266 HydrophobicContact CB-CB 4.5Å; L261-K266 HydrophobicContact CD2-CB 4.1Å; L261-K266 HydrophobicContact CD2-CD 3.96Å; L261-K266 PolarHBondContact O-N 3.4Å; T264-K266 PolarHBondContact O-N 3.31Å; T264-K266 WeakPolarHBondContact OG1-CD 3.43Å
267L93.8Very high91.9Very high3 Ų335.3 Ų35.32%0.01620%0.2CC..SBendtrans-107.7119.1169.1-179.465.4000109.2P195 I231 L244 V251 L258 L261 V262 L269P195-L267 HydrophobicContact CG-CD1 4.02Å; I231-L267 HydrophobicContact CD1-CD1 4.45Å; I231-L267 HydrophobicContact CD1-CD2 4.01Å; L244-L267 HydrophobicContact CD2-CD1 3.8Å; V251-L267 HydrophobicContact CG1-CD2 4.43Å; V251-L267 HydrophobicContact CG2-CD1 4.17Å; L258-L267 HydrophobicContact CD2-CD2 3.91Å; L261-L267 HydrophobicContact CB-CB 3.93Å; L261-L267 PolarHBondContact O-N 3.43Å; V262-L267 HydrophobicContact CG2-CB 4.21Å; V262-L267 HydrophobicContact CG2-CD2 3.91Å; V262-L267 HydrophobicContact CG2-CG 4.25Å; L267-L269 HydrophobicContact CD2-CD2 4.39Å; L267-L269 HydrophobicContact CG-CD2 4.34Å
268N91.8Very high92Very high54 Ų5435.6 Ų35.629%0.28920%0.204SC..  trans-100.1124.1-176.5-173.4-30.8000110.8N193 A194 S270N193-N268 PolarHBondContact O-N 3.06Å; A194-N268 VanDerWaalsContact CA-O 3.27Å; A194-N268 WeakPolarHBondContact CA-O 3.22Å; A194-N268 HydrophobicContact CB-CB 4.05Å; A194-N268 WeakPolarHBondContact CB-O 3.39Å; N268-S270 WeakPolarHBondContact OD1-CB 2.95Å; N268-S270 PolarHBondContact OD1-N 2.91Å; N268-S270 PolarHBondContact OD1-OG 3.36Å
269L92.4Very high91.8Very high5 Ų537.5 Ų37.53%0.02621%0.213CC..  trans-89.7-2.6-175.9-57.7-176.4000114.3L198 V262 L267 Q271 V272 M295 Q298 I299 P300L198-L269 HydrophobicContact CD2-CD2 3.79Å; V262-L269 HydrophobicContact CG1-CD1 3.74Å; V262-L269 HydrophobicContact CG1-CG 4.23Å; V262-L269 HydrophobicContact CG2-CD1 4.01Å; V262-L269 HydrophobicContact CG2-CD2 4.02Å; V262-L269 HydrophobicContact CG2-CG 4.1Å; L267-L269 HydrophobicContact CD2-CD2 4.39Å; L267-L269 HydrophobicContact CG-CD2 4.34Å; L269-Q271 PolarHBondContact O-N 3.48Å; L269-Q271 VanDerWaalsContact O-N 3.1Å; L269-V272 HydrophobicContact CB-CG2 4.42Å; L269-V272 HydrophobicContact CD2-CG2 4.17Å; L269-V272 WeakPolarHBondContact O-CB 3.29Å; L269-V272 PolarHBondContact O-N 2.96Å; L269-V272 VanDerWaalsContact O-N 3.12Å; L269-M295 HydrophobicContact CD1-CB 4.48Å; L269-M295 HydrophobicContact CD1-CG 3.59Å; L269-Q298 HydrophobicContact CD1-CB 4.08Å; L269-I299 HydrophobicContact CB-CG1 3.89Å; L269-I299 HydrophobicContact CD1-CG1 4.1Å; L269-I299 HydrophobicContact CG-CG1 4.5Å; L269-P300 WeakPolarHBondContact O-CD 3.2Å
270S87.1Confident91.7Very high49 Ų4935.2 Ų35.234%0.34320%0.201SC..THydrogen-bonded Turntrans-62.4-19.5-174.961.50000115.1N268 P300N268-S270 WeakPolarHBondContact OD1-CB 2.95Å; N268-S270 PolarHBondContact OD1-N 2.91Å; N268-S270 PolarHBondContact OD1-OG 3.36Å; S270-P300 WeakPolarHBondContact O-CG 3.4Å
271Q88Confident91.5Very high3 Ų333 Ų331%0.01419%0.189CC..THydrogen-bonded Turntrans-1050.5179.2-61.4-156.313.800114.2K189 A194 P195 K196 L269 R273K189-Q271 PolarHBondContact O-NE2 3.23Å; A194-Q271 HydrophobicContact CB-CB 3.79Å; A194-Q271 HydrophobicContact CB-CG 3.67Å; P195-Q271 CarbonylContact O-C 3.45Å; K196-Q271 WeakPolarHBondContact CD-O 3.36Å; L269-Q271 PolarHBondContact O-N 3.48Å; L269-Q271 VanDerWaalsContact O-N 3.1Å; Q271-R273 PolarHBondContact O-N 3.25Å
272V92.4Very high91.1Very high0 Ų033 Ų330%019%0.189CC..  trans-64.1135.9178.4176.60000109.6P195 L198 L269 F274 I299 L309P195-V272 HydrophobicContact CG-CG2 4.33Å; P195-V272 WeakPolarHBondContact O-CA 3.45Å; P195-V272 WeakPolarHBondContact O-CG2 3.17Å; P195-V272 PolarHBondContact O-N 3.45Å; L198-V272 HydrophobicContact CB-CG1 4.28Å; L198-V272 HydrophobicContact CB-CG2 4.33Å; L269-V272 HydrophobicContact CB-CG2 4.42Å; L269-V272 HydrophobicContact CD2-CG2 4.17Å; L269-V272 WeakPolarHBondContact O-CB 3.29Å; L269-V272 PolarHBondContact O-N 2.96Å; L269-V272 VanDerWaalsContact O-N 3.12Å; V272-F274 WeakPolarHBondContact CG1-O 3.25Å; V272-I299 HydrophobicContact CB-CG1 4.24Å; V272-I299 HydrophobicContact CB-CG2 3.91Å; V272-I299 HydrophobicContact CG1-CD1 4.09Å; V272-I299 HydrophobicContact CG1-CG1 4.34Å; V272-I299 HydrophobicContact CG1-CG2 4.03Å; V272-L309 HydrophobicContact CG1-CD1 4.2Å
273R90.4Very high91Very high38 Ų3832.4 Ų32.414%0.14319%0.186CC..  trans-125.7-25.7178.7-62.8-62.1179.7-102.91.4112K196 Q271 T303 Q310K196-R273 HydrophobicContact CD-CG 4.43Å; K196-R273 PolarHBondContact O-N 2.69Å; Q271-R273 PolarHBondContact O-N 3.25Å; R273-T303 PolarHBondContact NE-OG1 2.89Å; R273-T303 VanDerWaalsContact NE-OG1 3.14Å; R273-T303 VanDerWaalsContact NH1-CG2 3.33Å; R273-T303 PolarHBondContact NH2-OG1 2.93Å; R273-Q310 PolarHBondContact O-N 2.78Å
274F94.8Very high91.2Very high102 Ų10229.4 Ų29.445%0.44716%0.163SC..EExtended strand (participates in β ladder)trans-124.8119.4176.3-57.1-85.2000109K196 A197 L198 V272 Q310K196-F274 PolarHBondContact O-N 2.87Å; K196-F274 VanDerWaalsContact O-N 3.12Å; A197-F274 WeakPolarHBondContact CA-O 3.25Å; A197-F274 HydrophobicContact CB-CB 4.05Å; L198-F274 PolarHBondContact N-O 2.93Å; V272-F274 WeakPolarHBondContact CG1-O 3.25Å; F274-Q310 WeakPolarHBondContact CA-O 3.23Å; F274-Q310 HydrophobicContact CD1-CB 3.79Å; F274-Q310 HydrophobicContact CD1-CG 4.14Å; F274-Q310 HydrophobicContact CE1-CB 4.06Å; F274-Q310 HydrophobicContact CE1-CG 4.36Å
275L97.1Very high90.9Very high1 Ų128.3 Ų28.31%0.00516%0.158CC..EExtended strand (participates in β ladder)trans-109.8118.2168.8175.963.4000108.1L198 V200 L277 M295 I299 L309 Q310 V311 I312L198-L275 HydrophobicContact CB-CD1 4.41Å; L198-L275 HydrophobicContact CD2-CD1 4.34Å; L198-L275 HydrophobicContact CG-CD1 4.32Å; L198-L275 WeakPolarHBondContact O-CA 3.22Å; V200-L275 HydrophobicContact CG2-CD1 4.23Å; L275-L277 HydrophobicContact CD1-CD2 4.19Å; L275-L277 HydrophobicContact CG-CD2 4.33Å; L275-M295 HydrophobicContact CD1-SD 3.71Å; L275-I299 HydrophobicContact CB-CD1 4.4Å; L275-I299 HydrophobicContact CD1-CD1 4.17Å; L275-I299 HydrophobicContact CD2-CD1 4Å; L275-I299 HydrophobicContact CG-CD1 4.43Å; L275-L309 HydrophobicContact CB-CD1 4.34Å; L275-Q310 PolarHBondContact N-O 2.9Å; L275-V311 HydrophobicContact CB-CG2 4.41Å; L275-V311 HydrophobicContact CD2-CG1 4.45Å; L275-V311 CarbonylContact O-C 3.58Å; L275-V311 VanDerWaalsContact O-CA 3.31Å; L275-V311 WeakPolarHBondContact O-CA 3.49Å; L275-I312 PolarHBondContact O-N 3.02Å
276V98Very high90.7Very high24 Ų2428.2 Ų28.215%0.14514%0.144CC..EExtended strand (participates in β ladder)trans-113.1124177.7-173.80000108.5L198 I199 V200 I312L198-V276 PolarHBondContact O-N 2.89Å; I199-V276 WeakPolarHBondContact CA-O 3.38Å; I199-V276 HydrophobicContact CB-CB 4.29Å; I199-V276 HydrophobicContact CG1-CB 4.05Å; I199-V276 HydrophobicContact CG1-CG2 4.14Å; I199-V276 HydrophobicContact CG2-CB 4.07Å; I199-V276 HydrophobicContact CG2-CG1 4.17Å; V200-V276 PolarHBondContact N-O 2.77Å; V276-I312 CarbonylContact C-O 3.53Å; V276-I312 WeakPolarHBondContact CA-O 3.28Å; V276-I312 HydrophobicContact CG1-CB 4.31Å; V276-I312 HydrophobicContact CG1-CG2 4.42Å; V276-I312 HydrophobicContact CG2-CB 4.24Å; V276-I312 HydrophobicContact CG2-CD1 4.25Å
277L97.4Very high90.6Very high0 Ų026.3 Ų26.30%015%0.151CC..EExtended strand (participates in β ladder)trans-107.9103.1169.6-53.9-176.6000107.1V200 L275 A280 L283 I292 I312 V313 C314 L326 I330V200-L277 HydrophobicContact CB-CD2 3.82Å; V200-L277 HydrophobicContact CG1-CD2 4.45Å; V200-L277 HydrophobicContact CG2-CD2 3.84Å; L275-L277 HydrophobicContact CD1-CD2 4.19Å; L275-L277 HydrophobicContact CG-CD2 4.33Å; L277-A280 HydrophobicContact CB-CB 4.46Å; L277-L283 HydrophobicContact CB-CD1 4.22Å; L277-I292 HydrophobicContact CD1-CD1 4.31Å; L277-I292 HydrophobicContact CD1-CG2 3.64Å; L277-I292 HydrophobicContact CD2-CG1 4.46Å; L277-I292 HydrophobicContact CD2-CG2 4.39Å; L277-I312 PolarHBondContact N-O 3Å; L277-V313 HydrophobicContact CB-CG2 4.38Å; L277-V313 HydrophobicContact CD1-CG2 4.25Å; L277-V313 WeakPolarHBondContact O-CA 3.27Å; L277-C314 PolarHBondContact O-N 2.86Å; L277-L326 HydrophobicContact CD1-CD2 3.9Å; L277-I330 HydrophobicContact CD1-CD1 3.47Å; L277-I330 VanDerWaalsContact CD1-CD1 3.47Å
278D94.3Very high90.5Very high43 Ų4329.5 Ų29.523%0.2316%0.163CC..SBendtrans-94149.3176.1-163.210.8000110.4V200 E201 P202 A280 L283 C314V200-D278 PolarHBondContact O-N 2.82Å; V200-D278 VanDerWaalsContact O-N 3.07Å; E201-D278 WeakPolarHBondContact OE2-CB 3.26Å; P202-D278 WeakPolarHBondContact CD-O 3.46Å; D278-A280 VanDerWaalsContact C-N 3.32Å; D278-A280 PolarHBondContact O-N 2.55Å; D278-L283 WeakPolarHBondContact O-CD1 3.39Å; D278-C314 VanDerWaalsContact OD1-CB 3.3Å; D278-C314 WeakPolarHBondContact OD1-CB 3.26Å
279E89.6Confident90.5Very high42 Ų4228.9 Ų28.920%0.19616%0.164CC..SBendtrans42.255.8-169-72.2-166.3168.300112.4P202 L206 D281 G282 L283 C314 R485 G486P202-E279 HydrophobicContact CG-CB 3.64Å; P202-E279 HydrophobicContact CG-CG 4.45Å; P202-E279 WeakPolarHBondContact CG-OE2 3.37Å; L206-E279 HydrophobicContact CD2-CB 4.36Å; L206-E279 HydrophobicContact CD2-CG 3.82Å; E279-D281 VanDerWaalsContact C-N 3.31Å; E279-D281 VanDerWaalsContact C-OD1 3.31Å; E279-D281 PolarHBondContact O-N 3.39Å; E279-G282 CarbonylContact O-C 3.33Å; E279-G282 VanDerWaalsContact O-CA 3.24Å; E279-G282 WeakPolarHBondContact O-CA 3.26Å; E279-G282 PolarHBondContact O-N 2.76Å; E279-L283 PolarHBondContact O-N 2.67Å; E279-C314 PolarHBondContact N-O 2.92Å; E279-C314 VanDerWaalsContact N-O 3.14Å; E279-R485 WeakPolarHBondContact OE2-CB 3.41Å; E279-G486 WeakPolarHBondContact OE1-CA 3.38Å; E279-G486 PolarHBondContact OE1-N 3.08Å; E279-G486 PolarHBondContact OE2-N 3.2Å
280A91.8Very high90.4Very high0 Ų034 Ų340%019%0.191CC..Hα-helixtrans-62.4-33.8-170.700000113.9L277 D278 G282 L283 L284 V313 C314L277-A280 HydrophobicContact CB-CB 4.46Å; D278-A280 VanDerWaalsContact C-N 3.32Å; D278-A280 PolarHBondContact O-N 2.55Å; A280-G282 VanDerWaalsContact C-N 3.32Å; A280-L283 WeakPolarHBondContact O-CB 3.43Å; A280-L283 PolarHBondContact O-N 3.24Å; A280-L284 WeakPolarHBondContact O-CB 3.08Å; A280-L284 WeakPolarHBondContact O-CG 3.44Å; A280-L284 PolarHBondContact O-N 3.38Å; A280-V313 HydrophobicContact CB-CG1 3.59Å; A280-C314 PolarHBondContact N-O 2.84Å
281D86.4Confident90.7Very high18 Ų1832.1 Ų32.110%0.09618%0.177CC..Hα-helixtrans-59-41.5167.460.5-36.3000112.3E279 L283 L284 S285 S315 T317 V323 H509E279-D281 VanDerWaalsContact C-N 3.31Å; E279-D281 VanDerWaalsContact C-OD1 3.31Å; E279-D281 PolarHBondContact O-N 3.39Å; D281-L283 VanDerWaalsContact C-N 3.35Å; D281-L283 PolarHBondContact O-N 3.09Å; D281-L284 PolarHBondContact O-N 2.86Å; D281-S285 WeakPolarHBondContact O-CB 3.32Å; D281-S285 PolarHBondContact O-N 3.13Å; D281-S285 PolarHBondContact O-OG 3.19Å; D281-S315 WeakPolarHBondContact CB-OG 3.45Å; D281-S315 PolarHBondContact OD1-OG 3.37Å; D281-T317 WeakPolarHBondContact CB-OG1 3.39Å; D281-V323 HydrophobicContact CB-CG2 4.06Å; D281-H509 IonicContact OD2-CE1 2.67Å; D281-H509 PolarHBondContact OD2-CE1 2.7Å; D281-H509 VanDerWaalsContact OD2-CE1 3.26Å
282G83.7Confident91Very high0 Ų032 Ų320%018%0.176CC..Hα-helixtrans-62.4-37.3172.100000113.4E279 A280 S285 Q286E279-G282 CarbonylContact O-C 3.33Å; E279-G282 VanDerWaalsContact O-CA 3.24Å; E279-G282 WeakPolarHBondContact O-CA 3.26Å; E279-G282 PolarHBondContact O-N 2.76Å; A280-G282 VanDerWaalsContact C-N 3.32Å; G282-S285 PolarHBondContact O-OG 2.7Å; G282-Q286 WeakPolarHBondContact O-CG 3.04Å; G282-Q286 PolarHBondContact O-NE2 2.93Å
283L90.6Very high90.9Very high0 Ų033.2 Ų33.20%018%0.182CC..Hα-helixtrans-69.2-43.5174.4-71.3169.7000112V200 P202 P255 L277 D278 E279 A280 D281 Q286 Y288 I292V200-L283 HydrophobicContact CB-CD1 4.5Å; V200-L283 HydrophobicContact CG1-CD1 4.07Å; V200-L283 HydrophobicContact CG1-CD2 4.04Å; P202-L283 HydrophobicContact CB-CD2 4Å; P202-L283 HydrophobicContact CB-CG 4.2Å; P255-L283 HydrophobicContact CG-CD2 3.51Å; L277-L283 HydrophobicContact CB-CD1 4.22Å; D278-L283 WeakPolarHBondContact O-CD1 3.39Å; E279-L283 PolarHBondContact O-N 2.67Å; A280-L283 WeakPolarHBondContact O-CB 3.43Å; A280-L283 PolarHBondContact O-N 3.24Å; D281-L283 VanDerWaalsContact C-N 3.35Å; D281-L283 PolarHBondContact O-N 3.09Å; L283-Q286 PolarHBondContact O-N 3.12Å; L283-Y288 HydrophobicContact CD2-CD2 4.28Å; L283-Y288 WeakPolarHBondContact O-CB 3.5Å; L283-Y288 WeakPolarHBondContact O-CD2 3.42Å; L283-Y288 PolarHBondContact O-N 3.12Å; L283-Y288 VanDerWaalsContact O-N 3.15Å; L283-I292 HydrophobicContact CB-CD1 4.2Å; L283-I292 HydrophobicContact CD1-CD1 4.45Å
284L90.5Very high90.9Very high21 Ų2136.5 Ų36.511%0.1120%0.195CC..Hα-helixtrans-69.6-45.3-177.8-68.3169.7000112A280 D281 Q286 G287 S289 D322 V323 L326A280-L284 WeakPolarHBondContact O-CB 3.08Å; A280-L284 WeakPolarHBondContact O-CG 3.44Å; A280-L284 PolarHBondContact O-N 3.38Å; D281-L284 PolarHBondContact O-N 2.86Å; L284-Q286 PolarHBondContact O-N 3.17Å; L284-G287 WeakPolarHBondContact O-CA 3.17Å; L284-G287 PolarHBondContact O-N 2.83Å; L284-S289 WeakPolarHBondContact CD2-OG 3.35Å; L284-D322 HydrophobicContact CD1-CB 4.01Å; L284-V323 HydrophobicContact CD1-CG2 3.86Å; L284-L326 HydrophobicContact CD1-CB 4.38Å; L284-L326 HydrophobicContact CD1-CD2 4.15Å; L284-L326 HydrophobicContact CD2-CD2 4.2Å; L284-L326 HydrophobicContact CG-CD2 4.4Å
285S82.1Confident90.7Very high46 Ų4631.9 Ų31.932%0.32218%0.175SC..Hα-helixtrans-60.2-28.2176.554.10000113.1D281 G282 G287 R485D281-S285 WeakPolarHBondContact O-CB 3.32Å; D281-S285 PolarHBondContact O-N 3.13Å; D281-S285 PolarHBondContact O-OG 3.19Å; G282-S285 PolarHBondContact O-OG 2.7Å; S285-G287 VanDerWaalsContact C-N 3.27Å; S285-G287 PolarHBondContact O-N 2.79Å; S285-R485 PolarHBondContact OG-NH1 3.13Å; S285-R485 PolarHBondContact OG-NH2 3.19Å
286Q82.6Confident90.5Very high48 Ų4832.6 Ų32.622%0.22418%0.178CC..THydrogen-bonded Turntrans-82.3-0.5174.3-70.5179.568.800114.1G282 L283 L284 Y288G282-Q286 WeakPolarHBondContact O-CG 3.04Å; G282-Q286 PolarHBondContact O-NE2 2.93Å; L283-Q286 PolarHBondContact O-N 3.12Å; L284-Q286 PolarHBondContact O-N 3.17Å; Q286-Y288 HydrophobicContact CB-CD2 3.62Å; Q286-Y288 HydrophobicContact CB-CE2 3.52Å; Q286-Y288 HydrophobicContact CG-CE2 4.41Å
287G87.2Confident90Very high55 Ų5537.3 Ų37.357%0.56720%0.203SC*.THydrogen-bonded Turntrans81.425.917700000114.4L284 S285 S289L284-G287 WeakPolarHBondContact O-CA 3.17Å; L284-G287 PolarHBondContact O-N 2.83Å; S285-G287 VanDerWaalsContact C-N 3.27Å; S285-G287 PolarHBondContact O-N 2.79Å; G287-S289 VanDerWaalsContact C-N 3.33Å; G287-S289 PolarHBondContact O-N 3.17Å
288Y92.4Very high89.6Confident70 Ų7042.2 Ų42.228%0.27523%0.226SC..  trans-87.99.2-179.2-64.8-58.6000115.1P255 L283 Q286 D290 F291 I292P255-Y288 HydrophobicContact CB-CD1 3.43Å; P255-Y288 VanDerWaalsContact CB-CD1 3.43Å; P255-Y288 HydrophobicContact CB-CD2 3.95Å; P255-Y288 HydrophobicContact CB-CE1 3.6Å; P255-Y288 HydrophobicContact CB-CE2 4.06Å; P255-Y288 HydrophobicContact CB-CG 3.63Å; P255-Y288 HydrophobicContact CG-CD1 4.09Å; P255-Y288 HydrophobicContact CG-CD2 3.68Å; P255-Y288 HydrophobicContact CG-CE1 4.37Å; P255-Y288 HydrophobicContact CG-CE2 3.95Å; P255-Y288 HydrophobicContact CG-CG 3.74Å; L283-Y288 HydrophobicContact CD2-CD2 4.28Å; L283-Y288 WeakPolarHBondContact O-CB 3.5Å; L283-Y288 WeakPolarHBondContact O-CD2 3.42Å; L283-Y288 PolarHBondContact O-N 3.12Å; L283-Y288 VanDerWaalsContact O-N 3.15Å; Q286-Y288 HydrophobicContact CB-CD2 3.62Å; Q286-Y288 HydrophobicContact CB-CE2 3.52Å; Q286-Y288 HydrophobicContact CG-CE2 4.41Å; Y288-D290 VanDerWaalsContact C-N 3.33Å; Y288-D290 PolarHBondContact O-N 2.88Å; Y288-F291 WeakPolarHBondContact O-CB 3.22Å; Y288-F291 PolarHBondContact O-N 3.44Å; Y288-F291 VanDerWaalsContact O-N 3.13Å; Y288-I292 WeakPolarHBondContact O-CG1 3.35Å; Y288-I292 PolarHBondContact O-N 2.79Å
289S91.2Very high89.3Confident42 Ų4240.4 Ų40.429%0.29422%0.216SC..Hα-helixtrans-54-45-179.6-480000113.3L284 G287 F291 I292 N293L284-S289 WeakPolarHBondContact CD2-OG 3.35Å; G287-S289 VanDerWaalsContact C-N 3.33Å; G287-S289 PolarHBondContact O-N 3.17Å; S289-F291 PolarHBondContact O-N 2.74Å; S289-I292 PolarHBondContact O-N 3.39Å; S289-N293 VanDerWaalsContact O-CG 3.29Å; S289-N293 PolarHBondContact O-N 3.46Å; S289-N293 PolarHBondContact O-ND2 2.85Å
290D90.3Very high88.8Confident113 Ų11340.4 Ų40.460%0.60422%0.219SC*.Hα-helixtrans-68.1-37.1-179.7-69.9-25.3000112.3Y288 N293 R294Y288-D290 VanDerWaalsContact C-N 3.33Å; Y288-D290 PolarHBondContact O-N 2.88Å; D290-N293 PolarHBondContact O-N 3.28Å; D290-R294 WeakPolarHBondContact O-CG 3.34Å; D290-R294 PolarHBondContact O-N 3.29Å; D290-R294 PolarHBondContact O-NH1 3.03Å
291F93.1Very high88.3Confident9 Ų944.2 Ų44.24%0.03924%0.237CC..Hα-helixtrans-62.6-48174.9160-103.5000111.2V200 P255 L258 D259 Y288 S289 N293 R294 M295V200-F291 HydrophobicContact CG1-CE1 4.01Å; P255-F291 VanDerWaalsContact CA-CE1 3.46Å; P255-F291 HydrophobicContact CB-CD1 3.59Å; P255-F291 HydrophobicContact CB-CE1 3.49Å; P255-F291 VanDerWaalsContact CB-CE1 3.49Å; P255-F291 HydrophobicContact CB-CG 4.27Å; P255-F291 HydrophobicContact CB-CZ 4.11Å; P255-F291 HydrophobicContact CG-CD1 4.11Å; P255-F291 HydrophobicContact CG-CE1 3.85Å; L258-F291 HydrophobicContact CB-CE2 4.1Å; L258-F291 HydrophobicContact CB-CZ 3.68Å; L258-F291 HydrophobicContact CD1-CZ 4.24Å; D259-F291 HydrophobicContact CB-CD2 3.53Å; D259-F291 HydrophobicContact CB-CE2 3.6Å; Y288-F291 WeakPolarHBondContact O-CB 3.22Å; Y288-F291 PolarHBondContact O-N 3.44Å; Y288-F291 VanDerWaalsContact O-N 3.13Å; S289-F291 PolarHBondContact O-N 2.74Å; F291-N293 VanDerWaalsContact C-N 3.31Å; F291-N293 PolarHBondContact O-N 3.36Å; F291-R294 PolarHBondContact O-N 2.97Å; F291-M295 HydrophobicContact CD1-CE 3.97Å; F291-M295 HydrophobicContact CD2-CE 4.46Å; F291-M295 HydrophobicContact CE1-CE 3.17Å; F291-M295 HydrophobicContact CE2-CE 3.76Å; F291-M295 HydrophobicContact CZ-CE 3.07Å; F291-M295 WeakPolarHBondContact O-CB 3.42Å; F291-M295 PolarHBondContact O-N 3.11Å
292I95.5Very high87.4Confident1 Ų146.2 Ų46.21%0.00525%0.25CC..Hα-helixtrans-58-46.6177.8-65.9163.3000110.3L277 L283 Y288 S289 M295 H296 L326 I330L277-I292 HydrophobicContact CD1-CD1 4.31Å; L277-I292 HydrophobicContact CD1-CG2 3.64Å; L277-I292 HydrophobicContact CD2-CG1 4.46Å; L277-I292 HydrophobicContact CD2-CG2 4.39Å; L283-I292 HydrophobicContact CB-CD1 4.2Å; L283-I292 HydrophobicContact CD1-CD1 4.45Å; Y288-I292 WeakPolarHBondContact O-CG1 3.35Å; Y288-I292 PolarHBondContact O-N 2.79Å; S289-I292 PolarHBondContact O-N 3.39Å; I292-M295 PolarHBondContact O-N 3.42Å; I292-H296 VanDerWaalsContact O-CB 3.31Å; I292-H296 WeakPolarHBondContact O-CB 3.45Å; I292-H296 PolarHBondContact O-N 2.97Å; I292-L326 HydrophobicContact CD1-CD2 4.45Å; I292-L326 HydrophobicContact CG2-CD1 3.99Å; I292-I330 HydrophobicContact CG2-CD1 4.21Å
293N90.4Very high86.3Confident24 Ų2446.8 Ų46.813%0.12825%0.253CS..Hα-helixtrans-61.4-45.8178.3-73.1-49.6000112.5S289 D290 F291 N297 K329S289-N293 VanDerWaalsContact O-CG 3.29Å; S289-N293 PolarHBondContact O-N 3.46Å; S289-N293 PolarHBondContact O-ND2 2.85Å; D290-N293 PolarHBondContact O-N 3.28Å; F291-N293 VanDerWaalsContact C-N 3.31Å; F291-N293 PolarHBondContact O-N 3.36Å; N293-N297 WeakPolarHBondContact O-CB 3.45Å; N293-N297 PolarHBondContact O-N 2.8Å; N293-N297 PolarHBondContact O-ND2 2.9Å; N293-N297 PolarHBondContact O-OD1 3.32Å; N293-K329 PolarHBondContact ND2-NZ 3.42Å; N293-K329 VanDerWaalsContact ND2-NZ 3.14Å; N293-K329 WeakPolarHBondContact OD1-CD 3.17Å; N293-K329 WeakPolarHBondContact OD1-CE 3.44Å; N293-K329 PolarHBondContact OD1-NZ 3.41Å
294R89Confident84.5Confident107 Ų10750.6 Ų50.640%0.40428%0.28SS..Hα-helixtrans-61.2-45.7177.8-76.4-167.2-54.9-876.3111.6D259 D290 F291 N297 Q298D259-R294 IonicContact OD1-NE 3.38Å; D259-R294 IonicContact OD1-NH2 3.59Å; D259-R294 PolarHBondContact OD1-NH2 2.84Å; D259-R294 IonicContact OD2-CZ 2.7Å; D259-R294 IonicContact OD2-NH2 3.37Å; D259-R294 PolarHBondContact OD2-NH2 2.89Å; D290-R294 WeakPolarHBondContact O-CG 3.34Å; D290-R294 PolarHBondContact O-N 3.29Å; D290-R294 PolarHBondContact O-NH1 3.03Å; F291-R294 PolarHBondContact O-N 2.97Å; R294-N297 PolarHBondContact O-N 2.94Å; R294-Q298 WeakPolarHBondContact O-CG 3.47Å; R294-Q298 PolarHBondContact O-N 3.2Å
295M92.6Very high82.9Confident5 Ų553.9 Ų53.93%0.02530%0.298CS..Hα-helixtrans-62.7-50.2179.5-173.4-157.2-38.100111.2L198 V200 L269 L275 F291 I292 N297 Q298 I299L198-M295 HydrophobicContact CD2-CG 4.13Å; L198-M295 HydrophobicContact CD2-SD 3.29Å; L198-M295 WeakPolarHBondContact CD2-SD 3.45Å; L198-M295 HydrophobicContact CG-SD 4.25Å; V200-M295 HydrophobicContact CG2-CE 3.77Å; V200-M295 HydrophobicContact CG2-SD 4.07Å; L269-M295 HydrophobicContact CD1-CB 4.48Å; L269-M295 HydrophobicContact CD1-CG 3.59Å; L275-M295 HydrophobicContact CD1-SD 3.71Å; F291-M295 HydrophobicContact CD1-CE 3.97Å; F291-M295 HydrophobicContact CD2-CE 4.46Å; F291-M295 HydrophobicContact CE1-CE 3.17Å; F291-M295 HydrophobicContact CE2-CE 3.76Å; F291-M295 HydrophobicContact CZ-CE 3.07Å; F291-M295 WeakPolarHBondContact O-CB 3.42Å; F291-M295 PolarHBondContact O-N 3.11Å; I292-M295 PolarHBondContact O-N 3.42Å; M295-N297 VanDerWaalsContact C-N 3.28Å; M295-N297 PolarHBondContact O-N 3.23Å; M295-Q298 PolarHBondContact O-N 2.79Å; M295-I299 HydrophobicContact CG-CD1 4.14Å; M295-I299 WeakPolarHBondContact O-CG1 3.43Å; M295-I299 PolarHBondContact O-N 3.02Å; M295-I299 VanDerWaalsContact O-N 3.15Å; M295-I299 HydrophobicContact SD-CD1 4.44Å
296H92.2Very high81.4Confident17 Ų1753.8 Ų53.88%0.07930%0.304CS..Hα-helixtrans-54.2-45177.3175.8-94.8000111.8I292 Q298 I299 Q301 I330I292-H296 VanDerWaalsContact O-CB 3.31Å; I292-H296 WeakPolarHBondContact O-CB 3.45Å; I292-H296 PolarHBondContact O-N 2.97Å; H296-Q298 PolarHBondContact O-N 3.41Å; H296-I299 PolarHBondContact O-N 2.96Å; H296-I299 VanDerWaalsContact O-N 3.13Å; H296-Q301 PolarHBondContact CE1-NE2 3.16Å; H296-Q301 VanDerWaalsContact CE1-NE2 3.25Å; H296-Q301 PolarHBondContact NE2-NE2 3.5Å; H296-Q301 VanDerWaalsContact NE2-NE2 3.18Å; H296-Q301 PolarHBondContact NE2-OE1 3.14Å; H296-Q301 PolarHBondContact O-NE2 2.81Å; H296-I330 HydrophobicContact CB-CG2 4.45Å; H296-I330 PolarHBondContact NE2-O 3.4Å
297N87.2Confident80.5Confident123 Ų12358.3 Ų58.366%0.65832%0.323SS*.Hα-helixtrans-66.6-23179.4-69-11000113.9N293 R294 M295N293-N297 WeakPolarHBondContact O-CB 3.45Å; N293-N297 PolarHBondContact O-N 2.8Å; N293-N297 PolarHBondContact O-ND2 2.9Å; N293-N297 PolarHBondContact O-OD1 3.32Å; R294-N297 PolarHBondContact O-N 2.94Å; M295-N297 VanDerWaalsContact C-N 3.28Å; M295-N297 PolarHBondContact O-N 3.23Å
298Q88.1Confident80Confident103 Ų10361.6 Ų61.648%0.48132%0.318SS..Hα-helixtrans-87.1-17175.3-70179.637.800113L269 R294 M295 H296L269-Q298 HydrophobicContact CD1-CB 4.08Å; R294-Q298 WeakPolarHBondContact O-CG 3.47Å; R294-Q298 PolarHBondContact O-N 3.2Å; M295-Q298 PolarHBondContact O-N 2.79Å; H296-Q298 PolarHBondContact O-N 3.41Å
299I88.6Confident79.6Confident4 Ų458.9 Ų58.92%0.02131%0.309CS..SBendtrans-80.8132.2176.2-64.2162000109.1L269 V272 L275 M295 H296 Q301 L309L269-I299 HydrophobicContact CB-CG1 3.89Å; L269-I299 HydrophobicContact CD1-CG1 4.1Å; L269-I299 HydrophobicContact CG-CG1 4.5Å; V272-I299 HydrophobicContact CB-CG1 4.24Å; V272-I299 HydrophobicContact CB-CG2 3.91Å; V272-I299 HydrophobicContact CG1-CD1 4.09Å; V272-I299 HydrophobicContact CG1-CG1 4.34Å; V272-I299 HydrophobicContact CG1-CG2 4.03Å; L275-I299 HydrophobicContact CB-CD1 4.4Å; L275-I299 HydrophobicContact CD1-CD1 4.17Å; L275-I299 HydrophobicContact CD2-CD1 4Å; L275-I299 HydrophobicContact CG-CD1 4.43Å; M295-I299 HydrophobicContact CG-CD1 4.14Å; M295-I299 WeakPolarHBondContact O-CG1 3.43Å; M295-I299 PolarHBondContact O-N 3.02Å; M295-I299 VanDerWaalsContact O-N 3.15Å; M295-I299 HydrophobicContact SD-CD1 4.44Å; H296-I299 PolarHBondContact O-N 2.96Å; H296-I299 VanDerWaalsContact O-N 3.13Å; I299-Q301 PolarHBondContact O-N 2.71Å; I299-Q301 VanDerWaalsContact O-N 3.14Å; I299-Q301 PolarHBondContact O-NE2 3.24Å; I299-Q301 VanDerWaalsContact O-NE2 3.17Å; I299-L309 HydrophobicContact CB-CD2 4.19Å; I299-L309 HydrophobicContact CG2-CD1 3.62Å; I299-L309 HydrophobicContact CG2-CD2 3.63Å; I299-L309 HydrophobicContact CG2-CG 4.17Å
300P80.2Confident79.6Confident42 Ų4260.6 Ų60.627%0.27331%0.312SS..  trans-60.4117.9173-26.237.3000111.8L269 S270 V302L269-P300 WeakPolarHBondContact O-CD 3.2Å; S270-P300 WeakPolarHBondContact O-CG 3.4Å; P300-V302 VanDerWaalsContact C-N 3.33Å
301Q79.8Confident79.7Confident80 Ų8055.6 Ų55.637%0.37429%0.286SS..SBendtrans-70.8-31.6-179.5-60.3-58.8-43.100112.5H296 I299 R308 L309H296-Q301 PolarHBondContact CE1-NE2 3.16Å; H296-Q301 VanDerWaalsContact CE1-NE2 3.25Å; H296-Q301 PolarHBondContact NE2-NE2 3.5Å; H296-Q301 VanDerWaalsContact NE2-NE2 3.18Å; H296-Q301 PolarHBondContact NE2-OE1 3.14Å; H296-Q301 PolarHBondContact O-NE2 2.81Å; I299-Q301 PolarHBondContact O-N 2.71Å; I299-Q301 VanDerWaalsContact O-N 3.14Å; I299-Q301 PolarHBondContact O-NE2 3.24Å; I299-Q301 VanDerWaalsContact O-NE2 3.17Å; Q301-R308 WeakPolarHBondContact O-CA 3.26Å; Q301-L309 PolarHBondContact O-N 2.94Å
302V68.4Low79.9Confident60 Ų6058.7 Ų58.736%0.36430%0.301SS..BIsolated β-bridgetrans-131.2139.1171.2-176.40000108P300 K307P300-V302 VanDerWaalsContact C-N 3.33Å; V302-K307 CarbonylContact C-O 3.57Å; V302-K307 WeakPolarHBondContact CA-O 3.44Å
303T61Low79.8Confident12 Ų1259.6 Ų59.67%0.07431%0.307CS..  trans-106.7166.5-169119.70000111.3R273 D305 G306 K307R273-T303 PolarHBondContact NE-OG1 2.89Å; R273-T303 VanDerWaalsContact NE-OG1 3.14Å; R273-T303 VanDerWaalsContact NH1-CG2 3.33Å; R273-T303 PolarHBondContact NH2-OG1 2.93Å; T303-D305 PolarHBondContact O-N 3.17Å; T303-D305 PolarHBondContact OG1-OD1 3.41Å; T303-G306 PolarHBondContact O-N 2.66Å; T303-K307 WeakPolarHBondContact CG2-O 3.18Å; T303-K307 PolarHBondContact N-O 3.25Å
304S53.1Low79.9Confident81 Ų8160.9 Ų60.957%0.56632%0.318SS*.THydrogen-bonded Turntrans-58.9-20.7-175.353.60000114
305D55.7Low79.9Confident89 Ų8956.8 Ų56.848%0.47631%0.305SS..THydrogen-bonded Turntrans-90.98.1174.669.1-8.3000113.7T303 K307T303-D305 PolarHBondContact O-N 3.17Å; T303-D305 PolarHBondContact OG1-OD1 3.41Å; D305-K307 PolarHBondContact O-N 2.85Å; D305-K307 VanDerWaalsContact OD1-CA 3.26Å; D305-K307 WeakPolarHBondContact OD1-CA 3.47Å; D305-K307 PolarHBondContact OD1-N 3.07Å; D305-K307 WeakPolarHBondContact OD2-CD 3.21Å
306G51.3Low79.2Confident44 Ų4459.3 Ų59.345%0.45433%0.327SS..SBendtrans78.2-5.2-174.200000114.5T303T303-G306 PolarHBondContact O-N 2.66Å
307K64.4Low78.4Confident144 Ų14458.9 Ų58.963%0.62633%0.325SS*.PPolyproline II helixtrans-49.4132.5171.850.196.7173.8-171.10111.4V302 T303 D305V302-K307 CarbonylContact C-O 3.57Å; V302-K307 WeakPolarHBondContact CA-O 3.44Å; T303-K307 WeakPolarHBondContact CG2-O 3.18Å; T303-K307 PolarHBondContact N-O 3.25Å; D305-K307 PolarHBondContact O-N 2.85Å; D305-K307 VanDerWaalsContact OD1-CA 3.26Å; D305-K307 WeakPolarHBondContact OD1-CA 3.47Å; D305-K307 PolarHBondContact OD1-N 3.07Å; D305-K307 WeakPolarHBondContact OD2-CD 3.21Å
308R75.3Confident78.1Confident124 Ų12454.3 Ų54.347%0.46830%0.301SS..BIsolated β-bridgetrans-85.1153.4163.769177.2-179.4165.41.5111Q301 Q310 H332Q301-R308 WeakPolarHBondContact O-CA 3.26Å; R308-Q310 PolarHBondContact O-N 2.93Å; R308-H332 PolarHBondContact NH1-ND1 3.32Å; R308-H332 PolarHBondContact NH1-O 3.09Å
309L84.9Confident77.5Confident13 Ų1355.1 Ų55.17%0.06830%0.304CS..PPolyproline II helixtrans-59.7127.1165.4176.763.5000109.1V272 L275 I299 Q301 V311V272-L309 HydrophobicContact CG1-CD1 4.2Å; L275-L309 HydrophobicContact CB-CD1 4.34Å; I299-L309 HydrophobicContact CB-CD2 4.19Å; I299-L309 HydrophobicContact CG2-CD1 3.62Å; I299-L309 HydrophobicContact CG2-CD2 3.63Å; I299-L309 HydrophobicContact CG2-CG 4.17Å; Q301-L309 PolarHBondContact O-N 2.94Å; L309-V311 HydrophobicContact CD2-CG2 3.88Å; L309-V311 HydrophobicContact CG-CG2 3.93Å
310Q89.8Confident77.1Confident77 Ų7756.2 Ų56.236%0.3631%0.313SS..EExtended strand (participates in β ladder)trans-91.6122.1169.4-172.862.945.800108.6R273 F274 L275 R308 I312R273-Q310 PolarHBondContact O-N 2.78Å; F274-Q310 WeakPolarHBondContact CA-O 3.23Å; F274-Q310 HydrophobicContact CD1-CB 3.79Å; F274-Q310 HydrophobicContact CD1-CG 4.14Å; F274-Q310 HydrophobicContact CE1-CB 4.06Å; F274-Q310 HydrophobicContact CE1-CG 4.36Å; L275-Q310 PolarHBondContact N-O 2.9Å; R308-Q310 PolarHBondContact O-N 2.93Å; Q310-I312 HydrophobicContact CG-CG1 4.46Å
311V94.3Very high77.3Confident9 Ų961.4 Ų61.46%0.05533%0.331CS..EExtended strand (participates in β ladder)trans-108.7134.1174.4-173.20000108.6L275 L309 V313 I330 M331L275-V311 HydrophobicContact CB-CG2 4.41Å; L275-V311 HydrophobicContact CD2-CG1 4.45Å; L275-V311 CarbonylContact O-C 3.58Å; L275-V311 VanDerWaalsContact O-CA 3.31Å; L275-V311 WeakPolarHBondContact O-CA 3.49Å; L309-V311 HydrophobicContact CD2-CG2 3.88Å; L309-V311 HydrophobicContact CG-CG2 3.93Å; V311-V313 HydrophobicContact CG1-CG2 4.22Å; V311-I330 HydrophobicContact CG1-CD1 4.03Å; V311-I330 HydrophobicContact CG1-CG1 4.2Å; V311-M331 HydrophobicContact CB-CG 4.16Å; V311-M331 HydrophobicContact CG1-CG 3.99Å; V311-M331 WeakPolarHBondContact O-CE 3.3Å
312I95.8Very high77.6Confident73 Ų7362.2 Ų62.237%0.37434%0.338SS..EExtended strand (participates in β ladder)trans-123.4127.3175.6-56.4174.4000106.9L275 V276 L277 Q310L275-I312 PolarHBondContact O-N 3.02Å; V276-I312 CarbonylContact C-O 3.53Å; V276-I312 WeakPolarHBondContact CA-O 3.28Å; V276-I312 HydrophobicContact CG1-CB 4.31Å; V276-I312 HydrophobicContact CG1-CG2 4.42Å; V276-I312 HydrophobicContact CG2-CB 4.24Å; V276-I312 HydrophobicContact CG2-CD1 4.25Å; L277-I312 PolarHBondContact N-O 3Å; Q310-I312 HydrophobicContact CG-CG1 4.46Å
313V94.8Very high78.6Confident20 Ų2059.4 Ų59.412%0.12132%0.321CS..EExtended strand (participates in β ladder)trans-120.6116.9177.2176.70000107.5L277 A280 V311 I330 M331L277-V313 HydrophobicContact CB-CG2 4.38Å; L277-V313 HydrophobicContact CD1-CG2 4.25Å; L277-V313 WeakPolarHBondContact O-CA 3.27Å; A280-V313 HydrophobicContact CB-CG1 3.59Å; V311-V313 HydrophobicContact CG1-CG2 4.22Å; V313-I330 HydrophobicContact CG2-CD1 4.39Å; V313-M331 HydrophobicContact CB-CE 4.39Å; V313-M331 HydrophobicContact CB-SD 4.01Å; V313-M331 HydrophobicContact CG2-CE 4.18Å; V313-M331 HydrophobicContact CG2-CG 4.28Å; V313-M331 HydrophobicContact CG2-SD 3.57Å; V313-M331 VanDerWaalsContact CG2-SD 3.57Å
314C92.5Very high79.9Confident52 Ų5263.7 Ų63.735%0.35134%0.339SS..  trans-106.6129.1174-62.80000108L277 D278 E279 A280L277-C314 PolarHBondContact O-N 2.86Å; D278-C314 VanDerWaalsContact OD1-CB 3.3Å; D278-C314 WeakPolarHBondContact OD1-CB 3.26Å; E279-C314 PolarHBondContact N-O 2.92Å; E279-C314 VanDerWaalsContact N-O 3.14Å; A280-C314 PolarHBondContact N-O 2.84Å
315S87.6Confident81.6Confident20 Ų2065.6 Ų65.614%0.1434%0.337CS..  trans-153.8143.5-179.1-178.80000109D281 T317D281-S315 WeakPolarHBondContact CB-OG 3.45Å; D281-S315 PolarHBondContact OD1-OG 3.37Å; S315-T317 VanDerWaalsContact C-N 3.27Å; S315-T317 PolarHBondContact OG-N 2.99Å
316A78.4Confident83.3Confident58 Ų5861.9 Ų61.948%0.47932%0.316SS..SBendtrans-69.9-29.9171.400000111.5H509A316-H509 WeakPolarHBondContact CB-NE2 3.33Å
317T76.5Confident85Confident8 Ų860 Ų605%0.04930%0.296CS..  trans-114.767.6-175.270.80000110.7D281 S315 H319 S320 Q505D281-T317 WeakPolarHBondContact CB-OG1 3.39Å; S315-T317 VanDerWaalsContact C-N 3.27Å; S315-T317 PolarHBondContact OG-N 2.99Å; T317-H319 PolarHBondContact O-N 3.4Å; T317-S320 PolarHBondContact O-N 2.72Å; T317-S320 VanDerWaalsContact O-N 3.11Å; T317-S320 PolarHBondContact O-OG 3.33Å; T317-S320 PolarHBondContact OG1-OG 2.93Å; T317-Q505 HydrophobicContact CG2-CB 4Å; T317-Q505 HydrophobicContact CG2-CG 3.73Å
318L80.1Confident86Confident27 Ų2759.5 Ų59.514%0.14130%0.296CS..THydrogen-bonded Turntrans-57.9-29.9-178.1-72.8174.3000113.1W336 D338L318-W336 HydrophobicContact CB-CE3 4.34Å; L318-W336 HydrophobicContact CB-CZ3 4.05Å; L318-W336 HydrophobicContact CD2-CZ3 4.36Å; L318-W336 WeakPolarHBondContact O-CZ3 3.42Å; L318-D338 HydrophobicContact CD1-CB 4.36Å
319H75.2Confident86.5Confident120 Ų12059.7 Ų59.756%0.55630%0.301SS*.THydrogen-bonded Turntrans-87.7-1.9-179-58.7-59.8000114.5T317 D338T317-H319 PolarHBondContact O-N 3.4Å; H319-D338 IonicContact CD2-OD2 3.71Å; H319-D338 IonicContact CE1-OD2 2.79Å; H319-D338 IonicContact NE2-OD2 3.76Å; H319-D338 PolarHBondContact NE2-OD2 2.92Å
320S81.3Confident86.7Confident28 Ų2859.4 Ų59.420%0.19630%0.299CS..SBendtrans-64.2141.9176.580.70000110.1T317 D322 V323 K324T317-S320 PolarHBondContact O-N 2.72Å; T317-S320 VanDerWaalsContact O-N 3.11Å; T317-S320 PolarHBondContact O-OG 3.33Å; T317-S320 PolarHBondContact OG1-OG 2.93Å; S320-D322 PolarHBondContact O-N 3.39Å; S320-V323 PolarHBondContact O-N 2.83Å; S320-V323 WeakPolarHBondContact OG-CB 3.19Å; S320-V323 WeakPolarHBondContact OG-CG2 3.07Å; S320-V323 PolarHBondContact OG-N 3.02Å; S320-K324 WeakPolarHBondContact O-CB 3.23Å; S320-K324 PolarHBondContact O-N 3Å
321F83.3Confident86.4Confident151 Ų15157.4 Ų57.466%0.66229%0.29SS*.Hα-helixtrans-54.1-42.9-176.7175.6-97.8000112K325F321-K325 HydrophobicContact CE1-CD 3.93Å; F321-K325 HydrophobicContact CZ-CD 4.18Å; F321-K325 WeakPolarHBondContact O-CB 3.42Å; F321-K325 PolarHBondContact O-N 2.59Å
322D87.1Confident85.3Confident97 Ų9762.1 Ų62.152%0.51931%0.311SS..Hα-helixtrans-70.2-40-177.6-66.7-42.4000112.7L284 S320 L326L284-D322 HydrophobicContact CD1-CB 4.01Å; S320-D322 PolarHBondContact O-N 3.39Å; D322-L326 WeakPolarHBondContact O-CB 3.3Å; D322-L326 PolarHBondContact O-N 3.5Å
323V88.8Confident83.9Confident0 Ų067 Ų670%033%0.33CS..Hα-helixtrans-67-45.1176.3173.20000110.2D281 L284 S320 K325 L326 S327D281-V323 HydrophobicContact CB-CG2 4.06Å; L284-V323 HydrophobicContact CD1-CG2 3.86Å; S320-V323 PolarHBondContact O-N 2.83Å; S320-V323 WeakPolarHBondContact OG-CB 3.19Å; S320-V323 WeakPolarHBondContact OG-CG2 3.07Å; S320-V323 PolarHBondContact OG-N 3.02Å; V323-K325 PolarHBondContact O-N 3.41Å; V323-L326 WeakPolarHBondContact O-CB 3.44Å; V323-L326 PolarHBondContact O-N 3.13Å; V323-S327 PolarHBondContact O-N 3.29Å; V323-S327 PolarHBondContact O-OG 3.46Å; V323-S327 VanDerWaalsContact O-OG 3.11Å
324K87.3Confident83.2Confident103 Ų10368 Ų6845%0.44834%0.337SS..Hα-helixtrans-60.4-47.1177.2-174.1174.6-179.61760112S320 L326 S327 E328 W336S320-K324 WeakPolarHBondContact O-CB 3.23Å; S320-K324 PolarHBondContact O-N 3Å; K324-L326 VanDerWaalsContact C-N 3.3Å; K324-L326 PolarHBondContact O-N 2.94Å; K324-S327 PolarHBondContact O-N 2.95Å; K324-E328 VanDerWaalsContact CE-OE1 3.26Å; K324-E328 WeakPolarHBondContact CE-OE1 3.21Å; K324-E328 WeakPolarHBondContact O-CG 3.12Å; K324-E328 PolarHBondContact O-N 2.88Å; K324-W336 HydrophobicContact CB-CH2 4.4Å; K324-W336 HydrophobicContact CG-CH2 4.22Å; K324-W336 HydrophobicContact CG-CZ2 4.46Å
325K89.1Confident82.7Confident121 Ų12171.4 Ų71.453%0.52636%0.356SS..Hα-helixtrans-61.3-37.7176.4-177.6179.2179.1-1780112.3F321 V323 K329F321-K325 HydrophobicContact CE1-CD 3.93Å; F321-K325 HydrophobicContact CZ-CD 4.18Å; F321-K325 WeakPolarHBondContact O-CB 3.42Å; F321-K325 PolarHBondContact O-N 2.59Å; V323-K325 PolarHBondContact O-N 3.41Å; K325-K329 WeakPolarHBondContact O-CB 3.42Å; K325-K329 PolarHBondContact O-N 3.45Å
326L91.6Very high82.5Confident10 Ų1075.8 Ų75.85%0.05237%0.37CS..Hα-helixtrans-63.8-51.8173.9-179.369.7000110.5L277 L284 I292 D322 V323 K324 E328 K329 I330L277-L326 HydrophobicContact CD1-CD2 3.9Å; L284-L326 HydrophobicContact CD1-CB 4.38Å; L284-L326 HydrophobicContact CD1-CD2 4.15Å; L284-L326 HydrophobicContact CD2-CD2 4.2Å; L284-L326 HydrophobicContact CG-CD2 4.4Å; I292-L326 HydrophobicContact CD1-CD2 4.45Å; I292-L326 HydrophobicContact CG2-CD1 3.99Å; D322-L326 WeakPolarHBondContact O-CB 3.3Å; D322-L326 PolarHBondContact O-N 3.5Å; V323-L326 WeakPolarHBondContact O-CB 3.44Å; V323-L326 PolarHBondContact O-N 3.13Å; K324-L326 VanDerWaalsContact C-N 3.3Å; K324-L326 PolarHBondContact O-N 2.94Å; L326-E328 PolarHBondContact O-N 3.17Å; L326-K329 WeakPolarHBondContact O-CB 3.47Å; L326-K329 PolarHBondContact O-N 3.05Å; L326-I330 HydrophobicContact CD1-CD1 4.04Å; L326-I330 HydrophobicContact CD1-CG2 4.22Å; L326-I330 HydrophobicContact CD2-CD1 4.37Å; L326-I330 HydrophobicContact CG-CD1 3.94Å; L326-I330 HydrophobicContact CG-CG1 4.41Å; L326-I330 WeakPolarHBondContact O-CG1 3.43Å; L326-I330 PolarHBondContact O-N 2.97Å
327S87.9Confident82.8Confident4 Ų478 Ų783%0.02838%0.377CS..Hα-helixtrans-57.4-46.2-179.3-63.40000112.1V323 K324 K329 M331V323-S327 PolarHBondContact O-N 3.29Å; V323-S327 PolarHBondContact O-OG 3.46Å; V323-S327 VanDerWaalsContact O-OG 3.11Å; K324-S327 PolarHBondContact O-N 2.95Å; S327-K329 PolarHBondContact O-N 2.91Å; S327-M331 WeakPolarHBondContact O-CA 3.45Å; S327-M331 WeakPolarHBondContact O-CB 3.32Å; S327-M331 WeakPolarHBondContact O-CG 2.94Å; S327-M331 PolarHBondContact O-N 2.84Å
328E85.1Confident83Confident134 Ų13480.7 Ų80.763%0.62639%0.391SS*.Hα-helixtrans-60.7-27.7175.9-73173.3-179.500113.1K324 L326K324-E328 VanDerWaalsContact CE-OE1 3.26Å; K324-E328 WeakPolarHBondContact CE-OE1 3.21Å; K324-E328 WeakPolarHBondContact O-CG 3.12Å; K324-E328 PolarHBondContact O-N 2.88Å; L326-E328 PolarHBondContact O-N 3.17Å
329K86.1Confident82.4Confident129 Ų12987.1 Ų87.156%0.56143%0.425SS*.Hα-helixtrans-86-39.4-177.1-174.7179-179.4-174.30113.5N293 K325 L326 S327N293-K329 PolarHBondContact ND2-NZ 3.42Å; N293-K329 VanDerWaalsContact ND2-NZ 3.14Å; N293-K329 WeakPolarHBondContact OD1-CD 3.17Å; N293-K329 WeakPolarHBondContact OD1-CE 3.44Å; N293-K329 PolarHBondContact OD1-NZ 3.41Å; K325-K329 WeakPolarHBondContact O-CB 3.42Å; K325-K329 PolarHBondContact O-N 3.45Å; L326-K329 WeakPolarHBondContact O-CB 3.47Å; L326-K329 PolarHBondContact O-N 3.05Å; S327-K329 PolarHBondContact O-N 2.91Å
330I87.6Confident81.6Confident7 Ų787.5 Ų87.54%0.03643%0.425CS..Hα-helixtrans-109.9-13.4-171.272.9175.5000113.7L277 I292 H296 V311 V313 L326L277-I330 HydrophobicContact CD1-CD1 3.47Å; L277-I330 VanDerWaalsContact CD1-CD1 3.47Å; I292-I330 HydrophobicContact CG2-CD1 4.21Å; H296-I330 HydrophobicContact CB-CG2 4.45Å; H296-I330 PolarHBondContact NE2-O 3.4Å; V311-I330 HydrophobicContact CG1-CD1 4.03Å; V311-I330 HydrophobicContact CG1-CG1 4.2Å; V313-I330 HydrophobicContact CG2-CD1 4.39Å; L326-I330 HydrophobicContact CD1-CD1 4.04Å; L326-I330 HydrophobicContact CD1-CG2 4.22Å; L326-I330 HydrophobicContact CD2-CD1 4.37Å; L326-I330 HydrophobicContact CG-CD1 3.94Å; L326-I330 HydrophobicContact CG-CG1 4.41Å; L326-I330 WeakPolarHBondContact O-CG1 3.43Å; L326-I330 PolarHBondContact O-N 2.97Å
331M84.6Confident80.7Confident35 Ų3587.9 Ų87.917%0.17243%0.433CS..  trans-108137.4-178.4-49.4178.978.500110.5V311 V313 S327 P334V311-M331 HydrophobicContact CB-CG 4.16Å; V311-M331 HydrophobicContact CG1-CG 3.99Å; V311-M331 WeakPolarHBondContact O-CE 3.3Å; V313-M331 HydrophobicContact CB-CE 4.39Å; V313-M331 HydrophobicContact CB-SD 4.01Å; V313-M331 HydrophobicContact CG2-CE 4.18Å; V313-M331 HydrophobicContact CG2-CG 4.28Å; V313-M331 HydrophobicContact CG2-SD 3.57Å; V313-M331 VanDerWaalsContact CG2-SD 3.57Å; S327-M331 WeakPolarHBondContact O-CA 3.45Å; S327-M331 WeakPolarHBondContact O-CB 3.32Å; S327-M331 WeakPolarHBondContact O-CG 2.94Å; S327-M331 PolarHBondContact O-N 2.84Å; M331-P334 HydrophobicContact CB-CB 3.97Å; M331-P334 HydrophobicContact CB-CG 4.15Å; M331-P334 HydrophobicContact CE-CB 3.82Å; M331-P334 HydrophobicContact SD-CB 3.94Å
332H71.4Confident79.7Confident107 Ų10788.8 Ų88.850%0.49544%0.44SS..SBendtrans-100.5104.7176.9-177.7-69.5000111R308R308-H332 PolarHBondContact NH1-ND1 3.32Å; R308-H332 PolarHBondContact NH1-O 3.09Å
333F65.6Low78.6Confident176 Ų17685.9 Ų85.977%0.77242%0.424SS*.SBendtrans56.363.4-177.5-157.9-98.9000112.1
334P80.7Confident77.7Confident41 Ų4189 Ų8927%0.26645%0.445SS..PPolyproline II helixtrans-68.9138.6-177.829.4-34.2000111.4M331M331-P334 HydrophobicContact CB-CB 3.97Å; M331-P334 HydrophobicContact CB-CG 4.15Å; M331-P334 HydrophobicContact CE-CB 3.82Å; M331-P334 HydrophobicContact SD-CB 3.94Å
335T82.7Confident77.2Confident124 Ų12485.6 Ų85.676%0.76143%0.433SS*.PPolyproline II helixtrans-82.4123.2164.3-55.90000108.4V337T335-V337 HydrophobicContact CG2-CG2 4.41Å
336W82.4Confident76.5Confident111 Ų11182.1 Ų82.142%0.4242%0.423SS..PPolyproline II helixtrans-85.6119.4175.8-66.282.8000109.2L318 K324L318-W336 HydrophobicContact CB-CE3 4.34Å; L318-W336 HydrophobicContact CB-CZ3 4.05Å; L318-W336 HydrophobicContact CD2-CZ3 4.36Å; L318-W336 WeakPolarHBondContact O-CZ3 3.42Å; K324-W336 HydrophobicContact CB-CH2 4.4Å; K324-W336 HydrophobicContact CG-CH2 4.22Å; K324-W336 HydrophobicContact CG-CZ2 4.46Å
337V84.1Confident75.7Confident105 Ų10589.3 Ų89.364%0.63646%0.462SS*.  trans-111.893172.3-176.10000106.9T335 L339T335-V337 HydrophobicContact CG2-CG2 4.41Å; V337-L339 HydrophobicContact CG1-CD2 4.13Å; V337-L339 HydrophobicContact CG1-CG 4.44Å
338D80.9Confident75.3Confident64 Ų6491 Ų9134%0.34247%0.472SS..  trans-102112.8177-176.2-0.8000109.5L318 H319 K340 G341L318-D338 HydrophobicContact CD1-CB 4.36Å; H319-D338 IonicContact CD2-OD2 3.71Å; H319-D338 IonicContact CE1-OD2 2.79Å; H319-D338 IonicContact NE2-OD2 3.76Å; H319-D338 PolarHBondContact NE2-OD2 2.92Å; D338-K340 PolarHBondContact OD1-N 3.47Å; D338-G341 PolarHBondContact OD1-N 2.88Å; D338-G341 WeakPolarHBondContact OD2-CA 3.23Å; D338-G341 PolarHBondContact OD2-N 2.91Å
339L68.4Low75.4Confident162 Ų16285.1 Ų85.185%0.84845%0.445SS*.SBendtrans-91.6-12.3-177.3-61.4177.4000113.1V337V337-L339 HydrophobicContact CG1-CD2 4.13Å; V337-L339 HydrophobicContact CG1-CG 4.44Å
340K57.8Low75.5Confident129 Ų12980.4 Ų80.456%0.56143%0.425SS*.SBendtrans-121.2-28.1-171.2-88-166.3167-159.30114.1D338D338-K340 PolarHBondContact OD1-N 3.47Å
341G62.9Low75.7Confident35 Ų3581.1 Ų81.136%0.36143%0.428SS..SBendtrans72.5-137-165.800000110.7D338D338-G341 PolarHBondContact OD1-N 2.88Å; D338-G341 WeakPolarHBondContact OD2-CA 3.23Å; D338-G341 PolarHBondContact OD2-N 2.91Å
342E61.5Low76.2Confident171 Ų17179.5 Ų79.580%0.79942%0.42SS*.SBendtrans-67.9151.8176.8-67.4-176.5166.500112.3S344E342-S344 PolarHBondContact O-N 3.23Å
343D65Low77.4Confident35 Ų3574.6 Ų74.619%0.18740%0.398CS..  trans-59.7107178.4-75.9-52.2000110.6V508 H573D343-V508 HydrophobicContact CB-CG2 4.42Å; D343-H573 IonicContact OD2-CE1 3.85Å; D343-H573 PolarHBondContact OD2-CE1 2.96Å; D343-H573 IonicContact OD2-NE2 3.22Å; D343-H573 PolarHBondContact OD2-NE2 3.04Å
344S68.9Low78.9Confident65 Ų6566.2 Ų66.246%0.45536%0.361SS..  trans-115.9145.8178.550.30000111.8E342E342-S344 PolarHBondContact O-N 3.23Å
345V76.8Confident79.7Confident32 Ų3265.8 Ų65.819%0.19436%0.358CS..  trans-78125.7171.6-175.20000108.2V349 I511 L574V345-V349 HydrophobicContact CG1-CB 3.8Å; V345-V349 HydrophobicContact CG1-CG1 3.93Å; V345-I511 HydrophobicContact CB-CD1 4.46Å; V345-I511 HydrophobicContact CG1-CD1 3.89Å; V345-I511 HydrophobicContact CG2-CD1 3.82Å; V345-L574 HydrophobicContact CG2-CD1 3.79Å; V345-L574 HydrophobicContact CG2-CD2 3.77Å; V345-L574 HydrophobicContact CG2-CG 4.34Å
346P75Confident80.4Confident49 Ų4959.9 Ų59.932%0.31832%0.322SS..  trans-61.4143.3175.7-19.630.9000111.3T348 V349P346-T348 PolarHBondContact O-N 2.87Å; P346-V349 HydrophobicContact CB-CG2 4.13Å; P346-V349 HydrophobicContact CG-CG2 4.1Å; P346-V349 WeakPolarHBondContact O-CB 3.3Å; P346-V349 PolarHBondContact O-N 3.17Å
347D74.9Confident81.1Confident160 Ų16056.4 Ų56.486%0.85631%0.312SS*.THydrogen-bonded Turntrans-56.2-22.3177.6-60.4-23.8000113.6V349D347-V349 VanDerWaalsContact C-N 3.25Å; D347-V349 PolarHBondContact O-N 3.45Å
348T79.5Confident81.6Confident41 Ų4151.4 Ų51.425%0.25228%0.282SS..THydrogen-bonded Turntrans-79.8-2.1177.246.60000114P346 G515 M520 G521P346-T348 PolarHBondContact O-N 2.87Å; T348-G515 VanDerWaalsContact CB-O 3.27Å; T348-G515 WeakPolarHBondContact CB-O 3.38Å; T348-G515 WeakPolarHBondContact O-CA 3.29Å; T348-G515 PolarHBondContact OG1-O 3.1Å; T348-M520 WeakPolarHBondContact O-CA 3.44Å; T348-G521 PolarHBondContact O-N 3.31Å
349V86.4Confident82.2Confident9 Ų953 Ų536%0.05529%0.285CS..EExtended strand (participates in β ladder)trans-111.3105.4-179.8179.30000109V345 P346 D347 I511 V514V345-V349 HydrophobicContact CG1-CB 3.8Å; V345-V349 HydrophobicContact CG1-CG1 3.93Å; P346-V349 HydrophobicContact CB-CG2 4.13Å; P346-V349 HydrophobicContact CG-CG2 4.1Å; P346-V349 WeakPolarHBondContact O-CB 3.3Å; P346-V349 PolarHBondContact O-N 3.17Å; D347-V349 VanDerWaalsContact C-N 3.25Å; D347-V349 PolarHBondContact O-N 3.45Å; V349-I511 HydrophobicContact CG1-CB 4.07Å; V349-I511 HydrophobicContact CG1-CD1 4.31Å; V349-I511 HydrophobicContact CG1-CG1 4.3Å; V349-V514 HydrophobicContact CB-CG2 4.32Å; V349-V514 HydrophobicContact CG1-CG2 3.75Å; V349-V514 HydrophobicContact CG2-CG2 4.04Å
350H88.7Confident83.4Confident30 Ų3050.2 Ų50.214%0.13928%0.275CS..EExtended strand (participates in β ladder)trans-85.2123.1165.4-174.3-170000108.5V352 M520 G521 L522 A523 V587 Y598H350-V352 WeakPolarHBondContact NE2-CG1 3.36Å; H350-M520 HydrophobicContact CB-CE 4.37Å; H350-G521 PolarHBondContact N-O 3.09Å; H350-L522 HydrophobicContact CB-CD1 4.41Å; H350-L522 CarbonylContact O-C 3.56Å; H350-L522 VanDerWaalsContact O-CA 3.3Å; H350-L522 WeakPolarHBondContact O-CA 3.38Å; H350-A523 PolarHBondContact O-N 3.3Å; H350-V587 VanDerWaalsContact CE1-CG1 3.42Å; H350-V587 WeakPolarHBondContact CE1-CG1 3.41Å; H350-Y598 HydrophobicContact CB-CE1 4.1Å; H350-Y598 PolarHBondContact CE1-OH 2.79Å; H350-Y598 AromaticContact ND1-CE1 3.9Å; H350-Y598 AromaticContact ND1-CZ 3.68Å; H350-Y598 PolarHBondContact ND1-OH 2.8Å
351H92.3Very high85.1Confident23 Ų2345.2 Ų45.211%0.10626%0.255CS..EExtended strand (participates in β ladder)trans-122.8139.9177.164.8171.8000111.7Y507 A523H351-Y507 AromaticContact ND1-CE1 3.76Å; H351-Y507 PolarHBondContact ND1-OH 2.85Å; H351-A523 CarbonylContact C-O 3.52Å; H351-A523 VanDerWaalsContact CA-O 3.26Å; H351-A523 WeakPolarHBondContact CA-O 3.21Å; H351-A523 HydrophobicContact CB-CB 4.03Å
352V94.4Very high86.5Confident1 Ų150 Ų501%0.00626%0.262CS..EExtended strand (participates in β ladder)trans-137.3155.2-177.9-62.40000111.4H350 L522 A523 I524 S525 S579 V581 V587H350-V352 WeakPolarHBondContact NE2-CG1 3.36Å; V352-L522 HydrophobicContact CG2-CD1 4.25Å; V352-A523 PolarHBondContact N-O 2.96Å; V352-I524 HydrophobicContact CG2-CB 4.35Å; V352-I524 HydrophobicContact CG2-CG1 3.98Å; V352-I524 HydrophobicContact CG2-CG2 4.35Å; V352-S525 PolarHBondContact O-N 3.48Å; V352-S579 CarbonylContact C-O 3.53Å; V352-S579 VanDerWaalsContact CA-O 3.32Å; V352-S579 WeakPolarHBondContact CA-O 3.31Å; V352-V581 HydrophobicContact CB-CG2 3.75Å; V352-V581 HydrophobicContact CG1-CG2 3.85Å; V352-V581 HydrophobicContact CG2-CG2 4.11Å; V352-V587 HydrophobicContact CG1-CG1 4.08Å; V352-V587 HydrophobicContact CG2-CG2 4.01Å
353V96.9Very high87.9Confident3 Ų343.8 Ų43.82%0.01823%0.234CC..EExtended strand (participates in β ladder)trans-109.1132.9173.4165.70000109.7S525 V527 L567 I578 S579 Q580 V581V353-S525 CarbonylContact C-O 3.58Å; V353-S525 WeakPolarHBondContact CA-O 3.31Å; V353-V527 HydrophobicContact CB-CG2 4.42Å; V353-V527 HydrophobicContact CG1-CB 3.86Å; V353-V527 HydrophobicContact CG1-CG2 3.57Å; V353-V527 HydrophobicContact CG2-CG2 4.11Å; V353-L567 HydrophobicContact CG1-CD2 4.09Å; V353-L567 HydrophobicContact CG2-CD1 3.71Å; V353-L567 HydrophobicContact CG2-CD2 4.18Å; V353-I578 HydrophobicContact CB-CG2 4.46Å; V353-I578 HydrophobicContact CG2-CB 4.13Å; V353-I578 HydrophobicContact CG2-CG2 3.77Å; V353-S579 PolarHBondContact N-O 2.97Å; V353-Q580 HydrophobicContact CB-CG 4.4Å; V353-Q580 HydrophobicContact CG1-CG 4.42Å; V353-Q580 CarbonylContact O-C 3.54Å; V353-Q580 VanDerWaalsContact O-CA 3.31Å; V353-Q580 WeakPolarHBondContact O-CA 3.41Å; V353-V581 PolarHBondContact O-N 2.82Å
354V97.5Very high89.3Confident0 Ų042.8 Ų42.80%023%0.228CC..EExtended strand (participates in β ladder)trans-111.1113169.6-176.70000107.8V356 Y404 I524 S525 L526 V527 V581 I585V354-V356 PolarHBondContact O-N 3.33Å; V354-Y404 HydrophobicContact CG1-CD2 3.71Å; V354-Y404 HydrophobicContact CG1-CE2 3.73Å; V354-I524 HydrophobicContact CG2-CG2 3.79Å; V354-S525 PolarHBondContact N-O 2.94Å; V354-L526 HydrophobicContact CB-CD2 3.98Å; V354-L526 HydrophobicContact CG2-CD2 4.38Å; V354-V527 PolarHBondContact O-N 3.26Å; V354-V581 HydrophobicContact CG2-CB 4.28Å; V354-I585 HydrophobicContact CG1-CD1 4.49Å; V354-I585 HydrophobicContact CG1-CG1 4.12Å; V354-I585 HydrophobicContact CG2-CG1 4.22Å; V354-I585 HydrophobicContact CG2-CG2 4.21Å
355P97Very high90.4Very high33 Ų3342.3 Ų42.321%0.21422%0.218CC..EExtended strand (participates in β ladder)trans-69.8126.2177.127.8-30.2000110.5V527 T529 V581P355-V527 CarbonylContact C-O 3.56Å; P355-V527 WeakPolarHBondContact CA-O 3.38Å; P355-T529 HydrophobicContact CB-CG2 3.82Å; P355-V581 VanDerWaalsContact CD-O 3.22Å; P355-V581 WeakPolarHBondContact CD-O 3.47Å
356V97.6Very high91.1Very high0 Ų049.7 Ų49.70%024%0.243CC..EExtended strand (participates in β ladder)trans-101.297.8174.9-174.80000107.8V354 L400 K401 Y404 L526 V527 A528 T529V354-V356 PolarHBondContact O-N 3.33Å; V356-L400 HydrophobicContact CG1-CB 3.64Å; V356-L400 HydrophobicContact CG1-CD1 4.09Å; V356-K401 HydrophobicContact CG1-CG 4.35Å; V356-K401 HydrophobicContact CG2-CG 4.19Å; V356-Y404 HydrophobicContact CB-CE2 4.5Å; V356-Y404 HydrophobicContact CG2-CD2 3.77Å; V356-Y404 HydrophobicContact CG2-CE2 3.9Å; V356-L526 HydrophobicContact CG2-CB 4.01Å; V356-V527 PolarHBondContact N-O 3.48Å; V356-A528 WeakPolarHBondContact O-CA 3.34Å; V356-T529 PolarHBondContact O-N 3.3Å
357N96.3Very high91.7Very high38 Ų3848.9 Ų48.920%0.20324%0.235CC..  trans-110.2108.4-179.6-174.7-27.7000110.6K359 T360 D361 T529N357-K359 PolarHBondContact O-N 2.82Å; N357-K359 WeakPolarHBondContact OD1-CA 3.27Å; N357-K359 VanDerWaalsContact OD1-CB 3.3Å; N357-K359 WeakPolarHBondContact OD1-CB 3.44Å; N357-K359 PolarHBondContact OD1-N 3.49Å; N357-T360 WeakPolarHBondContact CB-OG1 3.39Å; N357-T360 PolarHBondContact O-N 3.44Å; N357-T360 PolarHBondContact O-OG1 3.43Å; N357-T360 PolarHBondContact OD1-N 2.8Å; N357-D361 PolarHBondContact O-N 2.8Å; N357-T529 VanDerWaalsContact CA-OG1 3.3Å; N357-T529 WeakPolarHBondContact CA-OG1 3.13Å; N357-T529 HydrophobicContact CB-CG2 3.91Å; N357-T529 VanDerWaalsContact CB-OG1 3.25Å; N357-T529 WeakPolarHBondContact CB-OG1 3.33Å; N357-T529 VanDerWaalsContact CG-OG1 3.23Å; N357-T529 PolarHBondContact ND2-OG1 2.98Å
358P94.8Very high92.1Very high0 Ų043.8 Ų43.80%022%0.221CC..THydrogen-bonded Turntrans-73.6-14.2-176.734.7-40.3000113.5W364 W393 A396 I397 L400 E530P358-W364 PolarHBondContact O-NE1 3.02Å; P358-W393 HydrophobicContact CB-CE3 3.93Å; P358-W393 HydrophobicContact CG-CB 4.13Å; P358-W393 HydrophobicContact CG-CE3 3.95Å; P358-W393 WeakPolarHBondContact O-CZ3 3.32Å; P358-A396 HydrophobicContact CB-CB 3.62Å; P358-I397 HydrophobicContact CB-CG1 4.16Å; P358-I397 HydrophobicContact CG-CD1 4.05Å; P358-I397 HydrophobicContact CG-CG1 3.74Å; P358-L400 HydrophobicContact CB-CD1 4.08Å; P358-E530 HydrophobicContact CG-CG 4.17Å
359K93.1Very high92.2Very high96 Ų9651.7 Ų51.742%0.41725%0.252SS..THydrogen-bonded Turntrans-81.5-32.4177.5-60.5174.5178.9162.50111.5N357 W393 E530N357-K359 PolarHBondContact O-N 2.82Å; N357-K359 WeakPolarHBondContact OD1-CA 3.27Å; N357-K359 VanDerWaalsContact OD1-CB 3.3Å; N357-K359 WeakPolarHBondContact OD1-CB 3.44Å; N357-K359 PolarHBondContact OD1-N 3.49Å; K359-W393 HydrophobicContact CB-CZ3 4.49Å; K359-W393 HydrophobicContact CG-CD2 4.13Å; K359-W393 HydrophobicContact CG-CE3 4.04Å; K359-W393 HydrophobicContact CG-CH2 3.99Å; K359-W393 HydrophobicContact CG-CZ2 4.07Å; K359-W393 HydrophobicContact CG-CZ3 3.97Å; K359-E530 VanDerWaalsContact CE-CD 3.47Å; K359-E530 VanDerWaalsContact CE-OE1 3.29Å; K359-E530 WeakPolarHBondContact CE-OE1 3.42Å; K359-E530 IonicContact NZ-OE1 2.8Å; K359-E530 PolarHBondContact NZ-OE1 2.82Å; K359-E530 IonicContact NZ-OE2 2.67Å; K359-E530 PolarHBondContact NZ-OE2 3.38Å
360T93.6Very high92.3Very high104 Ų10455 Ų5564%0.63828%0.275SS*.THydrogen-bonded Turntrans-95-44179.359.20000112.1N357 R362N357-T360 WeakPolarHBondContact CB-OG1 3.39Å; N357-T360 PolarHBondContact O-N 3.44Å; N357-T360 PolarHBondContact O-OG1 3.43Å; N357-T360 PolarHBondContact OD1-N 2.8Å; T360-R362 PolarHBondContact O-N 2.68Å
361D94.1Very high92.4Very high25 Ų2555.5 Ų55.513%0.13428%0.278CS..  trans-86.799.5173.6-168-18.1000110.4N357 L363 W364 L400 Y404 R407N357-D361 PolarHBondContact O-N 2.8Å; D361-L363 VanDerWaalsContact C-N 3.29Å; D361-L363 PolarHBondContact O-N 3.48Å; D361-L363 WeakPolarHBondContact OD1-CB 3.11Å; D361-L363 PolarHBondContact OD1-N 3.46Å; D361-W364 PolarHBondContact O-NE1 3.27Å; D361-L400 HydrophobicContact CB-CD1 4.22Å; D361-L400 HydrophobicContact CB-CD2 4.26Å; D361-Y404 WeakPolarHBondContact OD2-CE1 3.26Å; D361-Y404 PolarHBondContact OD2-OH 2.72Å; D361-Y404 VanDerWaalsContact OD2-OH 3.09Å; D361-R407 IonicContact OD2-NH1 3.83Å
362R91.8Very high92.6Very high136 Ų13655.1 Ų55.151%0.51328%0.276SS..  trans-90.323.4177.1-55.8-173.172.8-172.71.9113.3T360 W364 E365 R366T360-R362 PolarHBondContact O-N 2.68Å; R362-W364 VanDerWaalsContact C-N 3.32Å; R362-E365 IonicContact CZ-OE1 2.8Å; R362-E365 VanDerWaalsContact CZ-OE1 3.22Å; R362-E365 IonicContact CZ-OE2 3.22Å; R362-E365 VanDerWaalsContact NE-CD 3.27Å; R362-E365 IonicContact NE-OE1 3.55Å; R362-E365 PolarHBondContact NE-OE1 2.88Å; R362-E365 IonicContact NE-OE2 3.2Å; R362-E365 PolarHBondContact NE-OE2 2.62Å; R362-E365 VanDerWaalsContact NE-OE2 3.17Å; R362-E365 IonicContact NH2-OE1 2.88Å; R362-E365 PolarHBondContact NH2-OE1 2.94Å; R362-E365 IonicContact NH2-OE2 3.17Å; R362-E365 PolarHBondContact NH2-OE2 2.74Å; R362-R366 PolarHBondContact O-NE 3.03Å
363L92.6Very high92.6Very high40 Ų4062.2 Ų62.221%0.20930%0.303CS..  trans-61.6-41.7174.9177.863000111.3D361 E365 R366 L367 L400 E403D361-L363 VanDerWaalsContact C-N 3.29Å; D361-L363 PolarHBondContact O-N 3.48Å; D361-L363 WeakPolarHBondContact OD1-CB 3.11Å; D361-L363 PolarHBondContact OD1-N 3.46Å; L363-E365 PolarHBondContact O-N 3.3Å; L363-E365 VanDerWaalsContact O-N 3.12Å; L363-R366 PolarHBondContact O-N 3.34Å; L363-L367 HydrophobicContact CD1-CD2 4.04Å; L363-L367 HydrophobicContact CD1-CG 4.33Å; L363-L367 HydrophobicContact CG-CD1 4.14Å; L363-L367 HydrophobicContact CG-CD2 4.14Å; L363-L367 HydrophobicContact CG-CG 4.1Å; L363-L367 WeakPolarHBondContact O-CG 3.3Å; L363-L367 PolarHBondContact O-N 2.85Å; L363-L400 HydrophobicContact CB-CD2 4.08Å; L363-E403 HydrophobicContact CD2-CB 4.23Å; L363-E403 HydrophobicContact CD2-CG 4.08Å
364W93.1Very high92.4Very high14 Ų1462.7 Ų62.75%0.05331%0.306CS..THydrogen-bonded Turntrans-55.3-32.4-177.564.5-88.6000113.7P358 D361 R362 R366 P385 M392 W393 A396 I399 L400P358-W364 PolarHBondContact O-NE1 3.02Å; D361-W364 PolarHBondContact O-NE1 3.27Å; R362-W364 VanDerWaalsContact C-N 3.32Å; W364-R366 VanDerWaalsContact C-N 3.25Å; W364-R366 PolarHBondContact O-N 2.89Å; W364-P385 HydrophobicContact CH2-CB 4.28Å; W364-P385 HydrophobicContact CH2-CG 4.37Å; W364-P385 HydrophobicContact CZ3-CB 4.27Å; W364-P385 HydrophobicContact CZ3-CG 3.87Å; W364-M392 HydrophobicContact CH2-CE 4.21Å; W364-M392 HydrophobicContact CH2-CG 3.86Å; W364-M392 HydrophobicContact CH2-SD 3.94Å; W364-M392 HydrophobicContact CZ2-CE 4.48Å; W364-M392 HydrophobicContact CZ3-CG 4.34Å; W364-W393 HydrophobicContact CZ2-CE3 4.34Å; W364-W393 AromaticContact CZ2-CZ3 3.87Å; W364-W393 HydrophobicContact CZ2-CZ3 3.87Å; W364-A396 HydrophobicContact CB-CB 4.48Å; W364-A396 HydrophobicContact CD2-CB 3.38Å; W364-A396 VanDerWaalsContact CE2-CB 3.46Å; W364-A396 HydrophobicContact CE3-CB 3.76Å; W364-A396 HydrophobicContact CG-CB 3.71Å; W364-A396 HydrophobicContact CH2-CB 4.24Å; W364-A396 HydrophobicContact CZ2-CB 3.92Å; W364-A396 HydrophobicContact CZ3-CB 4.16Å; W364-I399 HydrophobicContact CB-CB 4.22Å; W364-I399 HydrophobicContact CB-CG2 3.75Å; W364-L400 HydrophobicContact CB-CD2 4.21Å; W364-L400 HydrophobicContact CB-CG 4.16Å; W364-L400 HydrophobicContact CG-CG 4.49Å
365E92.7Very high92.1Very high55 Ų5563 Ų6326%0.25731%0.308SS..THydrogen-bonded Turntrans-67.8-26.1177-58.8-177.3-176.900113.2R362 L363 P385R362-E365 IonicContact CZ-OE1 2.8Å; R362-E365 VanDerWaalsContact CZ-OE1 3.22Å; R362-E365 IonicContact CZ-OE2 3.22Å; R362-E365 VanDerWaalsContact NE-CD 3.27Å; R362-E365 IonicContact NE-OE1 3.55Å; R362-E365 PolarHBondContact NE-OE1 2.88Å; R362-E365 IonicContact NE-OE2 3.2Å; R362-E365 PolarHBondContact NE-OE2 2.62Å; R362-E365 VanDerWaalsContact NE-OE2 3.17Å; R362-E365 IonicContact NH2-OE1 2.88Å; R362-E365 PolarHBondContact NH2-OE1 2.94Å; R362-E365 IonicContact NH2-OE2 3.17Å; R362-E365 PolarHBondContact NH2-OE2 2.74Å; L363-E365 PolarHBondContact O-N 3.3Å; L363-E365 VanDerWaalsContact O-N 3.12Å; E365-P385 HydrophobicContact CG-CB 4.18Å; E365-P385 HydrophobicContact CG-CG 4.39Å
366R90.5Very high92Very high187 Ų18765 Ų6571%0.70632%0.317SS*.THydrogen-bonded Turntrans-99-13.5-172.1-67.3178.2-83.7177.1-2.5113.3R362 L363 W364 G368R362-R366 PolarHBondContact O-NE 3.03Å; L363-R366 PolarHBondContact O-N 3.34Å; W364-R366 VanDerWaalsContact C-N 3.25Å; W364-R366 PolarHBondContact O-N 2.89Å; R366-G368 VanDerWaalsContact C-N 3.27Å; R366-G368 PolarHBondContact O-N 3.32Å
367L88Confident91.8Very high31 Ų3165 Ų6516%0.16232%0.317CS..  trans-72.9-18.6-178.1-66.2170.3000113.2L363 K369 S370 H371 I399 E403L363-L367 HydrophobicContact CD1-CD2 4.04Å; L363-L367 HydrophobicContact CD1-CG 4.33Å; L363-L367 HydrophobicContact CG-CD1 4.14Å; L363-L367 HydrophobicContact CG-CD2 4.14Å; L363-L367 HydrophobicContact CG-CG 4.1Å; L363-L367 WeakPolarHBondContact O-CG 3.3Å; L363-L367 PolarHBondContact O-N 2.85Å; L367-K369 PolarHBondContact O-N 3.44Å; L367-K369 VanDerWaalsContact O-N 3.16Å; L367-S370 WeakPolarHBondContact O-CB 3.31Å; L367-S370 PolarHBondContact O-N 3.41Å; L367-H371 HydrophobicContact CB-CB 4.12Å; L367-H371 HydrophobicContact CD1-CB 3.96Å; L367-I399 HydrophobicContact CD1-CG2 3.73Å; L367-E403 HydrophobicContact CD1-CG 3.56Å
368G84.1Confident91.8Very high54 Ų5463.7 Ų63.756%0.55731%0.309SS*.THydrogen-bonded Turntrans60.1-117.5-179.800000111.4R366 H371R366-G368 VanDerWaalsContact C-N 3.27Å; R366-G368 PolarHBondContact O-N 3.32Å; G368-H371 PolarHBondContact O-CD2 2.76Å; G368-H371 PolarHBondContact O-NE2 3.45Å
369K81.8Confident91.6Very high206 Ų20667.2 Ų67.290%0.89634%0.339SS*.THydrogen-bonded Turntrans-98.1-1.1173.3-65.3-175.8179.6-179.60113.5L367 H371L367-K369 PolarHBondContact O-N 3.44Å; L367-K369 VanDerWaalsContact O-N 3.16Å; K369-H371 PolarHBondContact O-N 3.45Å; K369-H371 VanDerWaalsContact O-N 3.17Å
370S86.7Confident91.6Very high79 Ų7969.8 Ų69.855%0.55235%0.35SS*.  trans-90.354.3-175.8-1750000110.8L367L367-S370 WeakPolarHBondContact O-CB 3.31Å; L367-S370 PolarHBondContact O-N 3.41Å
371H92.6Very high91.5Very high41 Ų4167 Ų6719%0.1933%0.331CS..SBendtrans-140.3170.4177.46576.5000111L367 G368 K369 I399L367-H371 HydrophobicContact CB-CB 4.12Å; L367-H371 HydrophobicContact CD1-CB 3.96Å; G368-H371 PolarHBondContact O-CD2 2.76Å; G368-H371 PolarHBondContact O-NE2 3.45Å; K369-H371 PolarHBondContact O-N 3.45Å; K369-H371 VanDerWaalsContact O-N 3.17Å; H371-I399 HydrophobicContact CB-CG2 3.85Å
372I95.4Very high91.3Very high15 Ų1570.3 Ų70.38%0.07735%0.349CS..  trans-55.6136.9174.4-174.6160.4000111.5N429 L430 Y433I372-N429 HydrophobicContact CG1-CB 4.36Å; I372-L430 HydrophobicContact CD1-CB 4.11Å; I372-L430 HydrophobicContact CD1-CD1 3.79Å; I372-Y433 HydrophobicContact CB-CD1 3.91Å; I372-Y433 HydrophobicContact CB-CD2 4.15Å; I372-Y433 HydrophobicContact CB-CE1 4.41Å; I372-Y433 HydrophobicContact CB-CG 3.78Å; I372-Y433 HydrophobicContact CD1-CD1 4.44Å; I372-Y433 HydrophobicContact CG1-CD1 4.46Å; I372-Y433 HydrophobicContact CG1-CG 4.18Å
373R94.9Very high91.3Very high149 Ų14965.8 Ų65.856%0.56234%0.336SS*.  trans-66.9134.3169-178.5179.8176.6179.7-3.1109.4D376 N429R373-D376 IonicContact CZ-OD2 3.58Å; R373-D376 IonicContact NE-OD2 3.66Å; R373-D376 IonicContact NH2-OD2 2.94Å; R373-D376 PolarHBondContact NH2-OD2 2.85Å; R373-N429 VanDerWaalsContact O-CB 3.24Å; R373-N429 WeakPolarHBondContact O-CB 3.27Å; R373-N429 PolarHBondContact O-ND2 3.17Å; R373-N429 VanDerWaalsContact O-ND2 3.08Å
374T93.2Very high91.1Very high14 Ų1473 Ų739%0.08636%0.361CS..  trans-88.5176.7177.957.40000111.9D376 E395 K398 I399 N429T374-D376 PolarHBondContact O-N 3.09Å; T374-E395 WeakPolarHBondContact CB-OE1 3.39Å; T374-E395 VanDerWaalsContact CG2-OE1 3.25Å; T374-E395 WeakPolarHBondContact CG2-OE1 3.39Å; T374-E395 PolarHBondContact OG1-OE1 2.81Å; T374-K398 HydrophobicContact CG2-CB 3.65Å; T374-K398 HydrophobicContact CG2-CD 4.25Å; T374-I399 HydrophobicContact CG2-CG1 4.11Å; T374-N429 VanDerWaalsContact C-ND2 3.31Å; T374-N429 PolarHBondContact O-ND2 3.32Å
375D91.5Very high90.7Very high6 Ų676.1 Ų76.13%0.03238%0.382CS..  trans-8012.5-172.962-3.9000114.3V377 K398 I425 W535D375-V377 PolarHBondContact O-N 3.48Å; D375-V377 WeakPolarHBondContact OD1-CB 3.26Å; D375-V377 WeakPolarHBondContact OD1-CG1 3.18Å; D375-V377 PolarHBondContact OD1-N 2.89Å; D375-K398 WeakPolarHBondContact OD1-CE 3.48Å; D375-K398 IonicContact OD1-NZ 2.74Å; D375-K398 PolarHBondContact OD1-NZ 2.72Å; D375-K398 IonicContact OD2-NZ 3.4Å; D375-K398 PolarHBondContact OD2-NZ 3.49Å; D375-I425 HydrophobicContact CB-CG2 4.19Å; D375-W535 PolarHBondContact O-NE1 3.42Å
376D93.5Very high90.4Very high76 Ų7676.8 Ų76.841%0.40640%0.404SS..SBendtrans56.315.4-178.6-66-41.9000114R373 T374 H378 A379R373-D376 IonicContact CZ-OD2 3.58Å; R373-D376 IonicContact NE-OD2 3.66Å; R373-D376 IonicContact NH2-OD2 2.94Å; R373-D376 PolarHBondContact NH2-OD2 2.85Å; T374-D376 PolarHBondContact O-N 3.09Å; D376-H378 PolarHBondContact O-N 2.83Å; D376-A379 HydrophobicContact CB-CB 4.34Å; D376-A379 VanDerWaalsContact O-CB 3.23Å; D376-A379 WeakPolarHBondContact O-CB 3.28Å; D376-A379 PolarHBondContact O-N 3.14Å; D376-A379 VanDerWaalsContact O-N 3.09Å
377V94.5Very high90.2Very high0 Ų069.7 Ų69.70%039%0.385CS..THydrogen-bonded Turntrans-62.7-28177.877.10000111.9D375 K533 W535 T549 T558D375-V377 PolarHBondContact O-N 3.48Å; D375-V377 WeakPolarHBondContact OD1-CB 3.26Å; D375-V377 WeakPolarHBondContact OD1-CG1 3.18Å; D375-V377 PolarHBondContact OD1-N 2.89Å; V377-K533 WeakPolarHBondContact CG1-O 3.3Å; V377-K533 HydrophobicContact CG2-CG 4.26Å; V377-W535 HydrophobicContact CB-CZ2 4.27Å; V377-W535 HydrophobicContact CG2-CD2 4.14Å; V377-W535 HydrophobicContact CG2-CG 4.46Å; V377-W535 HydrophobicContact CG2-CZ2 4.26Å; V377-T549 WeakPolarHBondContact O-CB 3.15Å; V377-T549 WeakPolarHBondContact O-CG2 3.32Å; V377-T558 HydrophobicContact CG2-CG2 3.44Å; V377-T558 VanDerWaalsContact CG2-CG2 3.44Å
378H94.9Very high90.2Very high9 Ų973.9 Ų73.94%0.04241%0.408CS..THydrogen-bonded Turntrans-98.314.1178.6-66.4-61.6000113.8D376 K380 D381 T383 S394 E395 K533D376-H378 PolarHBondContact O-N 2.83Å; H378-K380 PolarHBondContact O-N 2.63Å; H378-D381 HydrophobicContact CB-CB 4.16Å; H378-D381 IonicContact CE1-OD2 2.68Å; H378-D381 IonicContact CG-OD2 2.72Å; H378-D381 IonicContact ND1-OD2 3.35Å; H378-D381 PolarHBondContact ND1-OD2 2.87Å; H378-D381 PolarHBondContact O-N 3.1Å; H378-T383 HydrophobicContact CB-CG2 3.63Å; H378-S394 PolarHBondContact CE1-OG 2.92Å; H378-S394 VanDerWaalsContact NE2-CB 3.27Å; H378-S394 WeakPolarHBondContact NE2-CB 3.41Å; H378-S394 PolarHBondContact NE2-OG 3.37Å; H378-E395 IonicContact CD2-OE2 2.75Å; H378-E395 PolarHBondContact CD2-OE2 2.91Å; H378-E395 VanDerWaalsContact CD2-OE2 3.22Å; H378-E395 IonicContact CG-OE2 2.75Å; H378-K533 VanDerWaalsContact CE1-CB 3.49Å; H378-K533 WeakPolarHBondContact CE1-CB 3.11Å
379A91.7Very high90.6Very high75 Ų7572.5 Ų72.562%0.6239%0.39SS*.THydrogen-bonded Turntrans-58.6-17.3-178.300000114.6D376D376-A379 HydrophobicContact CB-CB 4.34Å; D376-A379 VanDerWaalsContact O-CB 3.23Å; D376-A379 WeakPolarHBondContact O-CB 3.28Å; D376-A379 PolarHBondContact O-N 3.14Å; D376-A379 VanDerWaalsContact O-N 3.09Å
380K92.3Very high91.3Very high150 Ų15066.3 Ų66.365%0.65237%0.371SS*.THydrogen-bonded Turntrans-110.6-0.9177.2-63.5178.1-178.5162.50113.6H378 Y547H378-K380 PolarHBondContact O-N 2.63Å; K380-Y547 PolarHBondContact NZ-O 2.97Å; K380-Y547 VanDerWaalsContact NZ-O 3.13Å
381D92.4Very high91.7Very high44 Ų4465 Ų6524%0.23536%0.356CS..SBendtrans-99.1156.9-175.9-60.3-30.7000110.2H378 T383 E391 K533H378-D381 HydrophobicContact CB-CB 4.16Å; H378-D381 IonicContact CE1-OD2 2.68Å; H378-D381 IonicContact CG-OD2 2.72Å; H378-D381 IonicContact ND1-OD2 3.35Å; H378-D381 PolarHBondContact ND1-OD2 2.87Å; H378-D381 PolarHBondContact O-N 3.1Å; D381-T383 HydrophobicContact CB-CG2 4.34Å; D381-T383 PolarHBondContact O-N 2.9Å; D381-E391 HydrophobicContact CB-CB 3.84Å; D381-E391 HydrophobicContact CB-CG 3.91Å; D381-E391 WeakPolarHBondContact OD2-CG 3.3Å; D381-K533 IonicContact OD1-NZ 2.71Å; D381-K533 IonicContact OD2-NZ 3.58Å; D381-K533 PolarHBondContact OD2-NZ 2.92Å
382N89.9Confident91.9Very high96 Ų9663.1 Ų63.151%0.51335%0.347SS..  trans-89.197.7172.1-179.121.6000110.3R384N382-R384 WeakPolarHBondContact OD1-CG 3.33Å; N382-R384 PolarHBondContact OD1-N 3.42Å
383T91.3Very high91.9Very high40 Ų4064.2 Ų64.225%0.24535%0.35CS..  trans-10214.6-177.656.80000113.8H378 D381 E395H378-T383 HydrophobicContact CB-CG2 3.63Å; D381-T383 HydrophobicContact CB-CG2 4.34Å; D381-T383 PolarHBondContact O-N 2.9Å; T383-E395 HydrophobicContact CG2-CB 3.7Å; T383-E395 HydrophobicContact CG2-CG 4.04Å
384R87.3Confident92Very high193 Ų19357.1 Ų57.173%0.72832%0.324SS*.  trans-64.8140.7-178.9-66.1179.3-177.7-174.91.9111N382 G386 A387N382-R384 WeakPolarHBondContact OD1-CG 3.33Å; N382-R384 PolarHBondContact OD1-N 3.42Å; R384-G386 PolarHBondContact O-N 3.16Å; R384-A387 VanDerWaalsContact O-CB 3.29Å; R384-A387 WeakPolarHBondContact O-CB 3.49Å; R384-A387 PolarHBondContact O-N 3.48Å
385P86.1Confident92.1Very high79 Ų7957.7 Ų57.751%0.51333%0.325SS..THydrogen-bonded Turntrans-49.9129.7172.9-27.734.4000111.9W364 E365W364-P385 HydrophobicContact CH2-CB 4.28Å; W364-P385 HydrophobicContact CH2-CG 4.37Å; W364-P385 HydrophobicContact CZ3-CB 4.27Å; W364-P385 HydrophobicContact CZ3-CG 3.87Å; E365-P385 HydrophobicContact CG-CB 4.18Å; E365-P385 HydrophobicContact CG-CG 4.39Å
386G85Confident92.4Very high69 Ų6957.4 Ų57.471%0.71132%0.324SS*.THydrogen-bonded Turntrans93.7-5.5-177.600000115.7R384 N388R384-G386 PolarHBondContact O-N 3.16Å; G386-N388 PolarHBondContact O-N 3.08Å
387A87Confident92.6Very high38 Ų3853.8 Ų53.831%0.31431%0.305SS..  trans-64.5-25.6174.800000113.5R384 S389 M392R384-A387 VanDerWaalsContact O-CB 3.29Å; R384-A387 WeakPolarHBondContact O-CB 3.49Å; R384-A387 PolarHBondContact O-N 3.48Å; A387-S389 PolarHBondContact O-N 3.02Å; A387-M392 HydrophobicContact CB-CB 4.33Å; A387-M392 HydrophobicContact CB-CG 4.46Å; A387-M392 HydrophobicContact CB-SD 3.88Å; A387-M392 PolarHBondContact N-SD 3.32Å; A387-M392 VanDerWaalsContact N-SD 3.35Å
388N87.5Confident92.7Very high118 Ų11854.7 Ų54.763%0.63131%0.308SS*.  trans50.536.7-179.8-164.831.6000113.9G386 M392 W393G386-N388 PolarHBondContact O-N 3.08Å; N388-M392 PolarHBondContact N-SD 3.29Å; N388-M392 VanDerWaalsContact N-SD 3.38Å; N388-W393 VanDerWaalsContact OD1-CZ2 3.29Å; N388-W393 WeakPolarHBondContact OD1-CZ2 3.2Å; N388-W393 PolarHBondContact OD1-NE1 2.68Å
389S93.8Very high92.7Very high25 Ų2554.7 Ų54.718%0.17531%0.309CS..  trans-102155.9176.666.10000111.3A387 E391 M392 W393A387-S389 PolarHBondContact O-N 3.02Å; S389-E391 PolarHBondContact O-N 3.14Å; S389-M392 WeakPolarHBondContact O-CB 3.37Å; S389-M392 PolarHBondContact O-N 3.49Å; S389-M392 VanDerWaalsContact O-N 3.16Å; S389-M392 WeakPolarHBondContact OG-CB 3.47Å; S389-M392 PolarHBondContact OG-N 3.24Å; S389-M392 VanDerWaalsContact OG-N 3.13Å; S389-W393 PolarHBondContact O-N 2.87Å; S389-W393 VanDerWaalsContact O-N 3.12Å
390P95.3Very high93Very high77 Ų7751.1 Ų51.150%0.528%0.279SS..Hα-helixtrans-51.8-37.6170.4-27.336.6000112.9W393 S394 W560P390-W393 PolarHBondContact O-N 3.11Å; P390-S394 VanDerWaalsContact O-CB 3.32Å; P390-S394 WeakPolarHBondContact O-CB 3.33Å; P390-S394 PolarHBondContact O-N 2.98Å; P390-W560 HydrophobicContact CB-CH2 3.46Å; P390-W560 VanDerWaalsContact CB-CH2 3.46Å; P390-W560 HydrophobicContact CB-CZ2 3.84Å; P390-W560 HydrophobicContact CB-CZ3 4.18Å
391E96Very high93.3Very high50 Ų5044.2 Ų44.223%0.23425%0.249CC..Hα-helixtrans-67.3-40.9179.5-66.274.2-165.600112.2D381 S389 S394 E395 W560D381-E391 HydrophobicContact CB-CB 3.84Å; D381-E391 HydrophobicContact CB-CG 3.91Å; D381-E391 WeakPolarHBondContact OD2-CG 3.3Å; S389-E391 PolarHBondContact O-N 3.14Å; E391-S394 PolarHBondContact O-N 3.47Å; E391-E395 PolarHBondContact O-N 2.93Å; E391-W560 HydrophobicContact CG-CH2 4.41Å
392M95.5Very high93.4Very high2 Ų242.2 Ų42.21%0.0124%0.239CC..Hα-helixtrans-61.3-46.2173.5-177.2-16575.700111.1W364 A387 N388 S389 S394 E395 A396W364-M392 HydrophobicContact CH2-CE 4.21Å; W364-M392 HydrophobicContact CH2-CG 3.86Å; W364-M392 HydrophobicContact CH2-SD 3.94Å; W364-M392 HydrophobicContact CZ2-CE 4.48Å; W364-M392 HydrophobicContact CZ3-CG 4.34Å; A387-M392 HydrophobicContact CB-CB 4.33Å; A387-M392 HydrophobicContact CB-CG 4.46Å; A387-M392 HydrophobicContact CB-SD 3.88Å; A387-M392 PolarHBondContact N-SD 3.32Å; A387-M392 VanDerWaalsContact N-SD 3.35Å; N388-M392 PolarHBondContact N-SD 3.29Å; N388-M392 VanDerWaalsContact N-SD 3.38Å; S389-M392 WeakPolarHBondContact O-CB 3.37Å; S389-M392 PolarHBondContact O-N 3.49Å; S389-M392 VanDerWaalsContact O-N 3.16Å; S389-M392 WeakPolarHBondContact OG-CB 3.47Å; S389-M392 PolarHBondContact OG-N 3.24Å; S389-M392 VanDerWaalsContact OG-N 3.13Å; M392-S394 VanDerWaalsContact C-N 3.32Å; M392-S394 PolarHBondContact O-N 2.96Å; M392-E395 PolarHBondContact O-N 3.22Å; M392-A396 WeakPolarHBondContact O-CB 3.4Å; M392-A396 PolarHBondContact O-N 3Å
393W96.3Very high93.8Very high39 Ų3938.9 Ų38.915%0.14822%0.22CC..Hα-helixtrans-63.9-38.9178.5-61.9126.7000112.1P358 K359 W364 N388 S389 P390 A396 I397P358-W393 HydrophobicContact CB-CE3 3.93Å; P358-W393 HydrophobicContact CG-CB 4.13Å; P358-W393 HydrophobicContact CG-CE3 3.95Å; P358-W393 WeakPolarHBondContact O-CZ3 3.32Å; K359-W393 HydrophobicContact CB-CZ3 4.49Å; K359-W393 HydrophobicContact CG-CD2 4.13Å; K359-W393 HydrophobicContact CG-CE3 4.04Å; K359-W393 HydrophobicContact CG-CH2 3.99Å; K359-W393 HydrophobicContact CG-CZ2 4.07Å; K359-W393 HydrophobicContact CG-CZ3 3.97Å; W364-W393 HydrophobicContact CZ2-CE3 4.34Å; W364-W393 AromaticContact CZ2-CZ3 3.87Å; W364-W393 HydrophobicContact CZ2-CZ3 3.87Å; N388-W393 VanDerWaalsContact OD1-CZ2 3.29Å; N388-W393 WeakPolarHBondContact OD1-CZ2 3.2Å; N388-W393 PolarHBondContact OD1-NE1 2.68Å; S389-W393 PolarHBondContact O-N 2.87Å; S389-W393 VanDerWaalsContact O-N 3.12Å; P390-W393 PolarHBondContact O-N 3.11Å; W393-A396 PolarHBondContact O-N 3.29Å; W393-I397 WeakPolarHBondContact O-CD1 3.13Å; W393-I397 WeakPolarHBondContact O-CG1 3.24Å; W393-I397 PolarHBondContact O-N 2.96Å
394S97.1Very high94.1Very high0 Ų037 Ų370%021%0.209CC..Hα-helixtrans-62.1-46.6174.1173.30000112.7H378 P390 E391 M392 A396 I397 K398 K533H378-S394 PolarHBondContact CE1-OG 2.92Å; H378-S394 VanDerWaalsContact NE2-CB 3.27Å; H378-S394 WeakPolarHBondContact NE2-CB 3.41Å; H378-S394 PolarHBondContact NE2-OG 3.37Å; P390-S394 VanDerWaalsContact O-CB 3.32Å; P390-S394 WeakPolarHBondContact O-CB 3.33Å; P390-S394 PolarHBondContact O-N 2.98Å; E391-S394 PolarHBondContact O-N 3.47Å; M392-S394 VanDerWaalsContact C-N 3.32Å; M392-S394 PolarHBondContact O-N 2.96Å; S394-A396 VanDerWaalsContact C-N 3.34Å; S394-A396 PolarHBondContact O-N 3.15Å; S394-I397 WeakPolarHBondContact O-CB 3.49Å; S394-I397 PolarHBondContact O-N 3.15Å; S394-K398 PolarHBondContact O-N 3.35Å; S394-K533 PolarHBondContact OG-N 3.42Å
395E96.2Very high94.5Very high25 Ų2527.9 Ų27.912%0.11717%0.174CC..Hα-helixtrans-62.7-41.9175.8-175.467.2-175.900111.6T374 H378 T383 E391 M392 I397 K398 I399T374-E395 WeakPolarHBondContact CB-OE1 3.39Å; T374-E395 VanDerWaalsContact CG2-OE1 3.25Å; T374-E395 WeakPolarHBondContact CG2-OE1 3.39Å; T374-E395 PolarHBondContact OG1-OE1 2.81Å; H378-E395 IonicContact CD2-OE2 2.75Å; H378-E395 PolarHBondContact CD2-OE2 2.91Å; H378-E395 VanDerWaalsContact CD2-OE2 3.22Å; H378-E395 IonicContact CG-OE2 2.75Å; T383-E395 HydrophobicContact CG2-CB 3.7Å; T383-E395 HydrophobicContact CG2-CG 4.04Å; E391-E395 PolarHBondContact O-N 2.93Å; M392-E395 PolarHBondContact O-N 3.22Å; E395-I397 VanDerWaalsContact C-N 3.32Å; E395-I397 PolarHBondContact O-N 3.24Å; E395-K398 PolarHBondContact O-N 2.69Å; E395-I399 HydrophobicContact CG-CD1 4.35Å; E395-I399 WeakPolarHBondContact O-CG1 3.38Å; E395-I399 PolarHBondContact O-N 3.31Å; E395-I399 VanDerWaalsContact O-N 3.15Å
396A96.4Very high95Very high1 Ų124.3 Ų24.31%0.00815%0.151CC..Hα-helixtrans-60-39.917600000112.5P358 W364 M392 W393 S394 I399 L400P358-A396 HydrophobicContact CB-CB 3.62Å; W364-A396 HydrophobicContact CB-CB 4.48Å; W364-A396 HydrophobicContact CD2-CB 3.38Å; W364-A396 VanDerWaalsContact CE2-CB 3.46Å; W364-A396 HydrophobicContact CE3-CB 3.76Å; W364-A396 HydrophobicContact CG-CB 3.71Å; W364-A396 HydrophobicContact CH2-CB 4.24Å; W364-A396 HydrophobicContact CZ2-CB 3.92Å; W364-A396 HydrophobicContact CZ3-CB 4.16Å; M392-A396 WeakPolarHBondContact O-CB 3.4Å; M392-A396 PolarHBondContact O-N 3Å; W393-A396 PolarHBondContact O-N 3.29Å; S394-A396 VanDerWaalsContact C-N 3.34Å; S394-A396 PolarHBondContact O-N 3.15Å; A396-I399 PolarHBondContact O-N 2.85Å; A396-L400 WeakPolarHBondContact O-CB 3.42Å; A396-L400 VanDerWaalsContact O-CG 3.31Å; A396-L400 WeakPolarHBondContact O-CG 3.22Å; A396-L400 PolarHBondContact O-N 3.25Å
397I97.3Very high95.6Very high0 Ų024.4 Ų24.40%013%0.13CC..Hα-helixtrans-58.9-47.4174.6-76.5158.8000111.1P358 W393 S394 E395 I399 L400 K401 A528 E530 E532P358-I397 HydrophobicContact CB-CG1 4.16Å; P358-I397 HydrophobicContact CG-CD1 4.05Å; P358-I397 HydrophobicContact CG-CG1 3.74Å; W393-I397 WeakPolarHBondContact O-CD1 3.13Å; W393-I397 WeakPolarHBondContact O-CG1 3.24Å; W393-I397 PolarHBondContact O-N 2.96Å; S394-I397 WeakPolarHBondContact O-CB 3.49Å; S394-I397 PolarHBondContact O-N 3.15Å; E395-I397 VanDerWaalsContact C-N 3.32Å; E395-I397 PolarHBondContact O-N 3.24Å; I397-I399 VanDerWaalsContact C-N 3.29Å; I397-I399 PolarHBondContact O-N 3.28Å; I397-L400 PolarHBondContact O-N 3.06Å; I397-K401 HydrophobicContact CG2-CD 3.87Å; I397-K401 HydrophobicContact CG2-CG 4.31Å; I397-K401 WeakPolarHBondContact O-CB 3.11Å; I397-K401 WeakPolarHBondContact O-CG 3.18Å; I397-K401 PolarHBondContact O-N 2.92Å; I397-A528 HydrophobicContact CD1-CB 3.88Å; I397-A528 HydrophobicContact CG1-CB 4.25Å; I397-A528 HydrophobicContact CG2-CB 3.69Å; I397-E530 HydrophobicContact CD1-CB 3.85Å; I397-E530 WeakPolarHBondContact CD1-O 3.25Å; I397-E532 HydrophobicContact CG2-CG 4.39Å
398K96.6Very high96Very high18 Ų1822.6 Ų22.68%0.07812%0.115CC..Hα-helixtrans-59.3-42.6-179.9-66.4175.4-169.6-72.40111.5T374 D375 S394 E395 G402 E532 K533T374-K398 HydrophobicContact CG2-CB 3.65Å; T374-K398 HydrophobicContact CG2-CD 4.25Å; D375-K398 WeakPolarHBondContact OD1-CE 3.48Å; D375-K398 IonicContact OD1-NZ 2.74Å; D375-K398 PolarHBondContact OD1-NZ 2.72Å; D375-K398 IonicContact OD2-NZ 3.4Å; D375-K398 PolarHBondContact OD2-NZ 3.49Å; S394-K398 PolarHBondContact O-N 3.35Å; E395-K398 PolarHBondContact O-N 2.69Å; K398-G402 PolarHBondContact O-N 3.2Å; K398-E532 WeakPolarHBondContact CE-OE1 3.45Å; K398-E532 HydrophobicContact CG-CG 4.35Å; K398-E532 WeakPolarHBondContact CG-OE1 3.17Å; K398-E532 IonicContact NZ-OE1 3.55Å; K398-E532 PolarHBondContact NZ-OE1 2.88Å; K398-K533 WeakPolarHBondContact CE-O 3.45Å; K398-K533 PolarHBondContact NZ-O 3.14Å; K398-K533 VanDerWaalsContact NZ-O 3.1Å
399I96.8Very high96.4Very high10 Ų1017 Ų175%0.0519%0.085CC..Hα-helixtrans-62.8-50.8175.9-67.5171.6000110.8W364 L367 H371 T374 E395 A396 I397 K401 G402 E403W364-I399 HydrophobicContact CB-CB 4.22Å; W364-I399 HydrophobicContact CB-CG2 3.75Å; L367-I399 HydrophobicContact CD1-CG2 3.73Å; H371-I399 HydrophobicContact CB-CG2 3.85Å; T374-I399 HydrophobicContact CG2-CG1 4.11Å; E395-I399 HydrophobicContact CG-CD1 4.35Å; E395-I399 WeakPolarHBondContact O-CG1 3.38Å; E395-I399 PolarHBondContact O-N 3.31Å; E395-I399 VanDerWaalsContact O-N 3.15Å; A396-I399 PolarHBondContact O-N 2.85Å; I397-I399 VanDerWaalsContact C-N 3.29Å; I397-I399 PolarHBondContact O-N 3.28Å; I399-K401 PolarHBondContact O-N 3.42Å; I399-G402 PolarHBondContact O-N 2.81Å; I399-E403 PolarHBondContact O-N 3.31Å
400L97.3Very high96.4Very high0 Ų020.6 Ų20.60%010%0.098CC..Hα-helixtrans-62.7-39.6-178.8-73.5173.5000112.6V356 P358 D361 L363 W364 A396 I397 G402 E403 Y404V356-L400 HydrophobicContact CG1-CB 3.64Å; V356-L400 HydrophobicContact CG1-CD1 4.09Å; P358-L400 HydrophobicContact CB-CD1 4.08Å; D361-L400 HydrophobicContact CB-CD1 4.22Å; D361-L400 HydrophobicContact CB-CD2 4.26Å; L363-L400 HydrophobicContact CB-CD2 4.08Å; W364-L400 HydrophobicContact CB-CD2 4.21Å; W364-L400 HydrophobicContact CB-CG 4.16Å; W364-L400 HydrophobicContact CG-CG 4.49Å; A396-L400 WeakPolarHBondContact O-CB 3.42Å; A396-L400 VanDerWaalsContact O-CG 3.31Å; A396-L400 WeakPolarHBondContact O-CG 3.22Å; A396-L400 PolarHBondContact O-N 3.25Å; I397-L400 PolarHBondContact O-N 3.06Å; L400-G402 VanDerWaalsContact C-N 3.27Å; L400-G402 PolarHBondContact O-N 3.5Å; L400-E403 WeakPolarHBondContact O-CB 3.36Å; L400-E403 PolarHBondContact O-N 2.69Å; L400-E403 VanDerWaalsContact O-N 3.1Å; L400-Y404 HydrophobicContact CB-CE1 4.48Å; L400-Y404 HydrophobicContact CD2-CE1 4.32Å; L400-Y404 WeakPolarHBondContact O-CB 3.32Å; L400-Y404 WeakPolarHBondContact O-CD1 3.14Å; L400-Y404 PolarHBondContact O-N 3.37Å
401K97.5Very high96.4Very high5 Ų521.2 Ų21.22%0.0229%0.094CC..Hα-helixtrans-58.1-39.3176.6-81.4176.1169.3178.50112.1V356 I397 I399 Y404 A405 V498 L526 E532 E563V356-K401 HydrophobicContact CG1-CG 4.35Å; V356-K401 HydrophobicContact CG2-CG 4.19Å; I397-K401 HydrophobicContact CG2-CD 3.87Å; I397-K401 HydrophobicContact CG2-CG 4.31Å; I397-K401 WeakPolarHBondContact O-CB 3.11Å; I397-K401 WeakPolarHBondContact O-CG 3.18Å; I397-K401 PolarHBondContact O-N 2.92Å; I399-K401 PolarHBondContact O-N 3.42Å; K401-Y404 PolarHBondContact O-N 3.36Å; K401-A405 PolarHBondContact O-N 2.82Å; K401-V498 HydrophobicContact CB-CG1 4.11Å; K401-V498 VanDerWaalsContact CD-O 3.25Å; K401-V498 WeakPolarHBondContact CD-O 3.45Å; K401-V498 WeakPolarHBondContact CE-O 3.44Å; K401-L526 HydrophobicContact CB-CD1 4.47Å; K401-L526 HydrophobicContact CG-CB 4.4Å; K401-L526 WeakPolarHBondContact O-CD1 3.47Å; K401-E532 IonicContact NZ-OE2 3.42Å; K401-E532 PolarHBondContact NZ-OE2 3.33Å; K401-E563 WeakPolarHBondContact CE-OE2 3.47Å; K401-E563 IonicContact NZ-OE1 3.72Å; K401-E563 PolarHBondContact NZ-OE1 3.46Å; K401-E563 IonicContact NZ-OE2 3.77Å; K401-E563 PolarHBondContact NZ-OE2 3.18Å
402G96.6Very high96.1Very high2 Ų220.2 Ų20.22%0.0219%0.089CC..Hα-helixtrans-61.9-44.4173.100000112.8K398 I399 L400 A405 V406K398-G402 PolarHBondContact O-N 3.2Å; I399-G402 PolarHBondContact O-N 2.81Å; L400-G402 VanDerWaalsContact C-N 3.27Å; L400-G402 PolarHBondContact O-N 3.5Å; G402-A405 PolarHBondContact O-N 2.76Å; G402-V406 PolarHBondContact O-N 3.33Å
403E96.4Very high95.9Very high26 Ų2628 Ų2812%0.12112%0.123CC..Hα-helixtrans-65.7-40.3176.2-67.1-52.9132.600112.8L363 L367 I399 L400 A405 V406 R407 Y433L363-E403 HydrophobicContact CD2-CB 4.23Å; L363-E403 HydrophobicContact CD2-CG 4.08Å; L367-E403 HydrophobicContact CD1-CG 3.56Å; I399-E403 PolarHBondContact O-N 3.31Å; L400-E403 WeakPolarHBondContact O-CB 3.36Å; L400-E403 PolarHBondContact O-N 2.69Å; L400-E403 VanDerWaalsContact O-N 3.1Å; E403-A405 VanDerWaalsContact C-N 3.34Å; E403-V406 PolarHBondContact O-N 2.75Å; E403-R407 WeakPolarHBondContact O-CB 2.81Å; E403-R407 PolarHBondContact O-N 2.7Å; E403-Y433 PolarHBondContact OE1-OH 2.87Å
404Y97.7Very high95.7Very high1 Ų126.2 Ų26.20%0.00412%0.116CC..Hα-helixtrans-68.4-35.8-179.6-82.638.3000110.9V354 V356 D361 L400 K401 R407 A408 L526 P583 I585V354-Y404 HydrophobicContact CG1-CD2 3.71Å; V354-Y404 HydrophobicContact CG1-CE2 3.73Å; V356-Y404 HydrophobicContact CB-CE2 4.5Å; V356-Y404 HydrophobicContact CG2-CD2 3.77Å; V356-Y404 HydrophobicContact CG2-CE2 3.9Å; D361-Y404 WeakPolarHBondContact OD2-CE1 3.26Å; D361-Y404 PolarHBondContact OD2-OH 2.72Å; D361-Y404 VanDerWaalsContact OD2-OH 3.09Å; L400-Y404 HydrophobicContact CB-CE1 4.48Å; L400-Y404 HydrophobicContact CD2-CE1 4.32Å; L400-Y404 WeakPolarHBondContact O-CB 3.32Å; L400-Y404 WeakPolarHBondContact O-CD1 3.14Å; L400-Y404 PolarHBondContact O-N 3.37Å; K401-Y404 PolarHBondContact O-N 3.36Å; Y404-R407 PolarHBondContact O-N 2.73Å; Y404-A408 WeakPolarHBondContact O-CB 3.18Å; Y404-A408 PolarHBondContact O-N 3.08Å; Y404-L526 HydrophobicContact CD2-CD2 4.27Å; Y404-P583 HydrophobicContact CE2-CB 4.3Å; Y404-P583 WeakPolarHBondContact OH-CB 3.27Å; Y404-I585 HydrophobicContact CD2-CD1 4.33Å; Y404-I585 HydrophobicContact CG-CD1 4.34Å; Y404-I585 VanDerWaalsContact O-CD1 3.29Å; Y404-I585 WeakPolarHBondContact O-CD1 3.39Å
405A97.5Very high95.3Very high0 Ų030.2 Ų30.20%014%0.137CC..Hα-helixtrans-60.6-44.7171.400000111.6K401 G402 E403 A408 I409 V498K401-A405 PolarHBondContact O-N 2.82Å; G402-A405 PolarHBondContact O-N 2.76Å; E403-A405 VanDerWaalsContact C-N 3.34Å; A405-A408 PolarHBondContact O-N 3.5Å; A405-I409 WeakPolarHBondContact O-CD1 3.37Å; A405-I409 VanDerWaalsContact O-CG1 3.3Å; A405-I409 WeakPolarHBondContact O-CG1 3.48Å; A405-I409 PolarHBondContact O-N 3.5Å; A405-I409 VanDerWaalsContact O-N 3.1Å; A405-V498 HydrophobicContact CB-CG2 4.46Å
406V96.3Very high95.1Very high5 Ų531.4 Ų31.43%0.0314%0.143CC..Hα-helixtrans-63.5-41.9175171.50000111.4G402 E403 I409 K410 Y433 F434 F448G402-V406 PolarHBondContact O-N 3.33Å; E403-V406 PolarHBondContact O-N 2.75Å; V406-I409 PolarHBondContact O-N 2.92Å; V406-K410 HydrophobicContact CG1-CD 4.05Å; V406-K410 WeakPolarHBondContact O-CG 3.32Å; V406-K410 PolarHBondContact O-N 2.94Å; V406-Y433 HydrophobicContact CG2-CD1 4.18Å; V406-Y433 HydrophobicContact CG2-CE1 3.64Å; V406-F434 HydrophobicContact CG2-CD1 4.4Å; V406-F434 HydrophobicContact CG2-CE1 3.9Å; V406-F448 HydrophobicContact CB-CE1 4.49Å; V406-F448 HydrophobicContact CG1-CE1 4.04Å; V406-F448 HydrophobicContact CG1-CZ 3.89Å; V406-F448 HydrophobicContact CG2-CE1 4.33Å
407R95.9Very high95Very high70 Ų7031.4 Ų31.426%0.26414%0.143SC..Hα-helixtrans-61.9-48178-172.4178.6-62.6166.14.7111.2D361 E403 Y404 I409 K410 E411 P583 I585D361-R407 IonicContact OD2-NH1 3.83Å; E403-R407 WeakPolarHBondContact O-CB 2.81Å; E403-R407 PolarHBondContact O-N 2.7Å; Y404-R407 PolarHBondContact O-N 2.73Å; R407-I409 VanDerWaalsContact C-N 3.33Å; R407-I409 PolarHBondContact O-N 3.42Å; R407-K410 PolarHBondContact O-N 3.44Å; R407-E411 WeakPolarHBondContact O-CB 3.1Å; R407-E411 PolarHBondContact O-N 3.17Å; R407-P583 WeakPolarHBondContact CD-O 3.32Å; R407-P583 PolarHBondContact NH1-O 3.38Å; R407-I585 HydrophobicContact CB-CD1 4Å; R407-I585 HydrophobicContact CG-CD1 4.1Å; R407-I585 HydrophobicContact CG-CG1 4.33Å
408A95.9Very high95Very high0 Ų031.4 Ų31.40%014%0.143CC..Hα-helixtrans-57.6-45.1176.800000111.9Y404 A405 K410 H412 M414 I496 I524 I585Y404-A408 WeakPolarHBondContact O-CB 3.18Å; Y404-A408 PolarHBondContact O-N 3.08Å; A405-A408 PolarHBondContact O-N 3.5Å; A408-K410 VanDerWaalsContact C-N 3.35Å; A408-K410 PolarHBondContact O-N 3.26Å; A408-H412 PolarHBondContact O-CD2 2.96Å; A408-H412 PolarHBondContact O-N 3.07Å; A408-H412 VanDerWaalsContact O-N 3.13Å; A408-M414 HydrophobicContact CB-CE 4.29Å; A408-I496 HydrophobicContact CB-CD1 4.11Å; A408-I524 HydrophobicContact CB-CD1 4.04Å; A408-I585 HydrophobicContact CB-CD1 4Å; A408-I585 HydrophobicContact CB-CG2 4.08Å
409I96Very high95Very high0 Ų030.5 Ų30.50%014%0.139CC..Hα-helixtrans-59.9-44.5177-73.5164.2000111.7A405 V406 R407 K413 M414 I419 F434 Q447 F448 F476 I496A405-I409 WeakPolarHBondContact O-CD1 3.37Å; A405-I409 VanDerWaalsContact O-CG1 3.3Å; A405-I409 WeakPolarHBondContact O-CG1 3.48Å; A405-I409 PolarHBondContact O-N 3.5Å; A405-I409 VanDerWaalsContact O-N 3.1Å; V406-I409 PolarHBondContact O-N 2.92Å; R407-I409 VanDerWaalsContact C-N 3.33Å; R407-I409 PolarHBondContact O-N 3.42Å; I409-K413 WeakPolarHBondContact O-CA 3.23Å; I409-K413 PolarHBondContact O-N 3.03Å; I409-K413 VanDerWaalsContact O-N 3.15Å; I409-M414 HydrophobicContact CG1-SD 4.1Å; I409-M414 PolarHBondContact O-N 3.19Å; I409-M414 VanDerWaalsContact O-N 3.12Å; I409-I419 HydrophobicContact CD1-CD1 4.23Å; I409-F434 HydrophobicContact CD1-CE1 4.11Å; I409-F434 HydrophobicContact CD1-CE2 3.82Å; I409-F434 HydrophobicContact CD1-CZ 3.33Å; I409-Q447 HydrophobicContact CG2-CG 4Å; I409-F448 HydrophobicContact CB-CE1 4.12Å; I409-F448 HydrophobicContact CD1-CD1 4.22Å; I409-F448 HydrophobicContact CD1-CE1 4.16Å; I409-F448 HydrophobicContact CG2-CD1 4.17Å; I409-F448 HydrophobicContact CG2-CE1 3.6Å; I409-F448 HydrophobicContact CG2-CZ 4.29Å; I409-F476 HydrophobicContact CB-CZ 4.2Å; I409-F476 HydrophobicContact CD1-CD2 4.15Å; I409-F476 HydrophobicContact CD1-CE1 4.39Å; I409-F476 HydrophobicContact CD1-CE2 3.61Å; I409-F476 HydrophobicContact CD1-CZ 3.8Å; I409-F476 HydrophobicContact CG1-CE1 4.15Å; I409-F476 HydrophobicContact CG1-CE2 4.02Å; I409-F476 HydrophobicContact CG1-CZ 3.66Å; I409-F476 HydrophobicContact CG2-CE2 3.83Å; I409-F476 HydrophobicContact CG2-CZ 3.52Å; I409-I496 HydrophobicContact CD1-CD1 4.48Å; I409-I496 HydrophobicContact CG1-CD1 3.96Å
410K95Very high95.1Very high102 Ų10230.2 Ų30.244%0.44314%0.137SC..Hα-helixtrans-70.8-48.1-178-72.9177.5-178.3177.20111.7V406 R407 A408 K413 F448V406-K410 HydrophobicContact CG1-CD 4.05Å; V406-K410 WeakPolarHBondContact O-CG 3.32Å; V406-K410 PolarHBondContact O-N 2.94Å; R407-K410 PolarHBondContact O-N 3.44Å; A408-K410 VanDerWaalsContact C-N 3.35Å; A408-K410 PolarHBondContact O-N 3.26Å; K410-K413 PolarHBondContact O-N 2.86Å; K410-F448 HydrophobicContact CD-CZ 4.43Å; K410-F448 HydrophobicContact CG-CZ 4.06Å
411E93.6Very high95.1Very high89 Ų8930.2 Ų30.242%0.41614%0.138SC..Hα-helixtrans-62-48.7-176-173.258.3-151.900111.1R407 K413 K586R407-E411 WeakPolarHBondContact O-CB 3.1Å; R407-E411 PolarHBondContact O-N 3.17Å; E411-K413 VanDerWaalsContact C-N 3.29Å; E411-K413 PolarHBondContact O-N 2.94Å; E411-K586 HydrophobicContact CG-CG 4.43Å
412H90.2Very high94.8Very high29 Ų2931.8 Ų31.813%0.13414%0.143CC..THydrogen-bonded Turntrans-86.22.3-179.8-63.6-65.1000114.2A408 M414 Y494 I585 V587A408-H412 PolarHBondContact O-CD2 2.96Å; A408-H412 PolarHBondContact O-N 3.07Å; A408-H412 VanDerWaalsContact O-N 3.13Å; H412-M414 HydrophobicContact CB-CE 4.06Å; H412-M414 HydrophobicContact CB-CG 3.99Å; H412-M414 PolarHBondContact O-N 3.41Å; H412-Y494 HydrophobicContact CB-CE1 4.07Å; H412-Y494 PolarHBondContact O-OH 3.41Å; H412-I585 PolarHBondContact NE2-O 3.07Å; H412-I585 VanDerWaalsContact NE2-O 3.12Å; H412-V587 VanDerWaalsContact CE1-CG2 3.46Å; H412-V587 WeakPolarHBondContact CE1-CG2 3.49Å; H412-V587 WeakPolarHBondContact NE2-CG2 3.08Å
413K91.3Very high94.6Very high167 Ų16732.8 Ų32.873%0.72615%0.149SC*.THydrogen-bonded Turntrans47.945.2-178.8-59.9177.9-177.4172.70112.6I409 K410 E411 D415I409-K413 WeakPolarHBondContact O-CA 3.23Å; I409-K413 PolarHBondContact O-N 3.03Å; I409-K413 VanDerWaalsContact O-N 3.15Å; K410-K413 PolarHBondContact O-N 2.86Å; E411-K413 VanDerWaalsContact C-N 3.29Å; E411-K413 PolarHBondContact O-N 2.94Å; K413-D415 PolarHBondContact O-N 3.19Å
414M92.1Very high94.4Very high0 Ų035.3 Ų35.30%016%0.16CC..  trans-57.2125.8-170.2-61.5-175.8176.700111.4A408 I409 H412 A417 R475 F476 Y494 I496 I524A408-M414 HydrophobicContact CB-CE 4.29Å; I409-M414 HydrophobicContact CG1-SD 4.1Å; I409-M414 PolarHBondContact O-N 3.19Å; I409-M414 VanDerWaalsContact O-N 3.12Å; H412-M414 HydrophobicContact CB-CE 4.06Å; H412-M414 HydrophobicContact CB-CG 3.99Å; H412-M414 PolarHBondContact O-N 3.41Å; M414-A417 HydrophobicContact SD-CB 4.11Å; M414-R475 PolarHBondContact O-NH1 3.03Å; M414-F476 HydrophobicContact CB-CE1 3.87Å; M414-F476 HydrophobicContact CB-CZ 4.12Å; M414-Y494 HydrophobicContact CB-CD2 3.78Å; M414-Y494 HydrophobicContact CB-CE2 4.14Å; M414-Y494 HydrophobicContact CB-CG 4.26Å; M414-Y494 HydrophobicContact CE-CD1 3.86Å; M414-Y494 HydrophobicContact CE-CG 4.04Å; M414-Y494 HydrophobicContact CG-CD1 4Å; M414-Y494 HydrophobicContact CG-CD2 3.65Å; M414-Y494 HydrophobicContact CG-CE1 4.32Å; M414-Y494 HydrophobicContact CG-CE2 4.04Å; M414-Y494 HydrophobicContact CG-CG 3.67Å; M414-Y494 HydrophobicContact SD-CD1 4.31Å; M414-Y494 HydrophobicContact SD-CD2 4.37Å; M414-Y494 HydrophobicContact SD-CG 3.9Å; M414-I496 HydrophobicContact CE-CD1 4.02Å; M414-I496 HydrophobicContact CE-CG1 4.08Å; M414-I496 HydrophobicContact SD-CD1 3.8Å; M414-I496 HydrophobicContact SD-CG1 4.2Å; M414-I524 HydrophobicContact CE-CD1 3.73Å
415D88.9Confident94.2Very high84 Ų8438.8 Ų38.845%0.44918%0.177SC..SBendtrans-92.4-34.517859.7-14.4000111.5K413 R475K413-D415 PolarHBondContact O-N 3.19Å; D415-R475 WeakPolarHBondContact O-CB 3Å; D415-R475 WeakPolarHBondContact O-CG 3.34Å
416Q92.4Very high94.1Very high51 Ų5140.2 Ų40.224%0.23819%0.185CC..SBendtrans-150.7128.7174.1-163176.33200111.3F469 R475 V492 Y494Q416-F469 HydrophobicContact CG-CE1 4.4Å; Q416-F469 HydrophobicContact CG-CE2 3.61Å; Q416-F469 HydrophobicContact CG-CZ 3.56Å; Q416-F469 PolarHBondContact NE2-O 2.99Å; Q416-F469 VanDerWaalsContact NE2-O 3.17Å; Q416-R475 CarbonylContact C-O 3.59Å; Q416-R475 VanDerWaalsContact CA-O 3.24Å; Q416-R475 WeakPolarHBondContact CA-O 3.21Å; Q416-V492 HydrophobicContact CB-CG1 4.38Å; Q416-V492 HydrophobicContact CG-CG1 4.13Å; Q416-V492 WeakPolarHBondContact O-CG1 3.44Å; Q416-Y494 WeakPolarHBondContact O-CD2 3.49Å; Q416-Y494 PolarHBondContact O-N 3.01Å
417A94.8Very high94.1Very high0 Ų040 Ų400%018%0.184CC..EExtended strand (participates in β ladder)trans-145.1152.2177.300000113.7M414 F469 R475 F476 L477 Y494M414-A417 HydrophobicContact SD-CB 4.11Å; A417-F469 WeakPolarHBondContact O-CE2 3.37Å; A417-R475 PolarHBondContact N-O 2.81Å; A417-F476 HydrophobicContact CB-CD1 3.6Å; A417-F476 HydrophobicContact CB-CE1 3.75Å; A417-F476 WeakPolarHBondContact O-CA 3.23Å; A417-L477 PolarHBondContact O-N 2.87Å; A417-L477 VanDerWaalsContact O-N 3.08Å; A417-Y494 WeakPolarHBondContact CA-O 3.29Å; A417-Y494 WeakPolarHBondContact CB-O 3.39Å
418I96.1Very high94.2Very high0 Ų039 Ų390%018%0.184CC..EExtended strand (participates in β ladder)trans-99.7130163.8-54.8-177.6000108.5F420 F469 L477 C479 I489 V492 Y494 V495 I496 R513I418-F420 HydrophobicContact CB-CE2 4.24Å; I418-F420 HydrophobicContact CG2-CD2 4.07Å; I418-F420 HydrophobicContact CG2-CE1 4.44Å; I418-F420 HydrophobicContact CG2-CE2 3.55Å; I418-F420 HydrophobicContact CG2-CZ 3.77Å; I418-F469 HydrophobicContact CG1-CE1 4.42Å; I418-F469 HydrophobicContact CG1-CZ 4.06Å; I418-L477 WeakPolarHBondContact CA-O 3.3Å; I418-C479 WeakPolarHBondContact CG2-SG 3.41Å; I418-I489 HydrophobicContact CD1-CG2 4.04Å; I418-V492 HydrophobicContact CD1-CG2 4.12Å; I418-V492 HydrophobicContact CG1-CG1 4.45Å; I418-V492 HydrophobicContact CG1-CG2 4.16Å; I418-Y494 PolarHBondContact N-O 3.21Å; I418-Y494 VanDerWaalsContact N-O 3.14Å; I418-V495 HydrophobicContact CB-CG2 4.21Å; I418-V495 CarbonylContact O-C 3.55Å; I418-V495 VanDerWaalsContact O-CA 3.3Å; I418-V495 WeakPolarHBondContact O-CA 3.32Å; I418-I496 PolarHBondContact O-N 3.31Å; I418-R513 HydrophobicContact CD1-CB 3.91Å; I418-R513 HydrophobicContact CD1-CG 4.07Å
419I97.9Very high94.2Very high0 Ų039.7 Ų39.70%019%0.188CC..EExtended strand (participates in β ladder)trans-114.9116-178.6-53.2179.4000108.8I409 L430 F434 F476 L477 I478 C479 I496 V498I409-I419 HydrophobicContact CD1-CD1 4.23Å; I419-L430 HydrophobicContact CG2-CD2 3.62Å; I419-F434 HydrophobicContact CD1-CE2 3.68Å; I419-F434 HydrophobicContact CD1-CZ 3.92Å; I419-F476 HydrophobicContact CD1-CB 4.03Å; I419-F476 HydrophobicContact CD1-CD1 4.3Å; I419-F476 HydrophobicContact CD1-CG 4.07Å; I419-L477 PolarHBondContact N-O 3.28Å; I419-I478 HydrophobicContact CB-CG1 4.26Å; I419-I478 HydrophobicContact CD1-CG1 4.39Å; I419-I478 CarbonylContact O-C 3.58Å; I419-I478 WeakPolarHBondContact O-CA 3.33Å; I419-C479 PolarHBondContact O-N 2.75Å; I419-I496 CarbonylContact C-O 3.48Å; I419-I496 WeakPolarHBondContact CA-O 3.46Å; I419-I496 HydrophobicContact CD1-CD1 4.43Å; I419-I496 HydrophobicContact CG1-CB 4.28Å; I419-I496 HydrophobicContact CG1-CD1 4.4Å; I419-I496 HydrophobicContact CG2-CB 4.22Å; I419-I496 HydrophobicContact CG2-CG2 4.45Å; I419-V498 HydrophobicContact CG2-CG2 3.46Å; I419-V498 VanDerWaalsContact CG2-CG2 3.46Å
420F97.8Very high94.3Very high3 Ų339.8 Ų39.81%0.01319%0.188CC..EExtended strand (participates in β ladder)trans-94.4126.7-179.3-72.3-84.5000111.5I418 C479 A484 V495 I496 V498 R510 R513I418-F420 HydrophobicContact CB-CE2 4.24Å; I418-F420 HydrophobicContact CG2-CD2 4.07Å; I418-F420 HydrophobicContact CG2-CE1 4.44Å; I418-F420 HydrophobicContact CG2-CE2 3.55Å; I418-F420 HydrophobicContact CG2-CZ 3.77Å; F420-C479 WeakPolarHBondContact CA-O 3.39Å; F420-A484 HydrophobicContact CD1-CB 4.46Å; F420-A484 HydrophobicContact CE1-CB 3.42Å; F420-A484 VanDerWaalsContact CE1-CB 3.42Å; F420-A484 HydrophobicContact CZ-CB 3.97Å; F420-V495 HydrophobicContact CD2-CG1 4.01Å; F420-V495 HydrophobicContact CE2-CG1 4.17Å; F420-V495 HydrophobicContact CE2-CG2 4.35Å; F420-I496 PolarHBondContact N-O 2.82Å; F420-V498 WeakPolarHBondContact O-CB 3.45Å; F420-V498 PolarHBondContact O-N 3.05Å; F420-R510 HydrophobicContact CD1-CG 3.75Å; F420-R510 HydrophobicContact CD2-CB 3.89Å; F420-R510 HydrophobicContact CD2-CG 3.79Å; F420-R510 HydrophobicContact CE1-CG 3.74Å; F420-R510 HydrophobicContact CE2-CB 3.72Å; F420-R510 HydrophobicContact CE2-CG 3.8Å; F420-R510 HydrophobicContact CG-CB 4.38Å; F420-R510 HydrophobicContact CG-CG 3.77Å; F420-R510 HydrophobicContact CZ-CB 4.06Å; F420-R510 HydrophobicContact CZ-CG 3.78Å; F420-R513 HydrophobicContact CE2-CG 4.46Å; F420-R513 HydrophobicContact CZ-CG 4.24Å
421C96.3Very high94.4Very high1 Ų135.4 Ų35.41%0.00717%0.169CC..  trans-117.5154.3168.7-52.10000109.8D426 C479C421-D426 HydrophobicContact CB-CB 3.77Å; C421-C479 PolarHBondContact N-O 3.47Å
422R92.9Very high94.6Very high37 Ų3735.4 Ų35.414%0.1417%0.169CC..SBendtrans-71.8-43.2179.7-176.8175.4178.4-77.8-15112.4T499 D502 W535R422-T499 HydrophobicContact CB-CG2 3.75Å; R422-T499 HydrophobicContact CG-CG2 4.5Å; R422-D502 IonicContact CZ-OD1 2.59Å; R422-D502 IonicContact CZ-OD2 2.68Å; R422-D502 IonicContact NE-OD1 3.57Å; R422-D502 PolarHBondContact NE-OD1 2.92Å; R422-D502 IonicContact NE-OD2 2.88Å; R422-D502 PolarHBondContact NE-OD2 3.4Å; R422-D502 IonicContact NH2-OD1 3.98Å; R422-D502 IonicContact NH2-OD2 3.51Å; R422-D502 PolarHBondContact NH2-OD2 3.41Å; R422-W535 PolarHBondContact NH1-O 2.71Å
423T92.4Very high94.9Very high24 Ų2434.3 Ų34.315%0.14716%0.164CC..SBendtrans-115.9160.9-177.181.40000113.1I425 D426 C427T423-I425 VanDerWaalsContact C-N 3.29Å; T423-I425 PolarHBondContact O-N 3.22Å; T423-I425 PolarHBondContact OG1-N 3.26Å; T423-D426 WeakPolarHBondContact CB-OD2 3.46Å; T423-D426 WeakPolarHBondContact CG2-OD2 3.07Å; T423-D426 PolarHBondContact N-OD2 3.17Å; T423-D426 PolarHBondContact O-N 3.32Å; T423-D426 PolarHBondContact OG1-N 2.88Å; T423-D426 PolarHBondContact OG1-OD2 3.06Å; T423-C427 PolarHBondContact O-N 2.94Å; T423-C427 PolarHBondContact O-SG 3.1Å
424K92.2Very high95.2Very high79 Ų7926.4 Ų26.434%0.34313%0.129SC..Hα-helixtrans-62.7-37.4175.9-56.3-179.6-170.9168.20111.9D426 C427 D428 H454 D456 T480K424-D426 VanDerWaalsContact C-N 3.35Å; K424-C427 WeakPolarHBondContact O-CB 3.2Å; K424-C427 PolarHBondContact O-N 3.4Å; K424-D428 PolarHBondContact O-N 3.24Å; K424-D428 VanDerWaalsContact O-N 3.1Å; K424-H454 HydrophobicContact CB-CB 4.44Å; K424-H454 WeakPolarHBondContact CB-ND1 3.39Å; K424-H454 HydrophobicContact CG-CB 4.07Å; K424-D456 HydrophobicContact CD-CB 4.01Å; K424-D456 WeakPolarHBondContact CD-OD1 3.18Å; K424-D456 WeakPolarHBondContact CD-OD2 3.38Å; K424-D456 IonicContact NZ-OD1 3.04Å; K424-D456 PolarHBondContact NZ-OD1 2.9Å; K424-D456 IonicContact NZ-OD2 2.71Å; K424-T480 HydrophobicContact CG-CG2 4.28Å
425I93.2Very high95.4Very high73 Ų7329.4 Ų29.437%0.37415%0.145SC..Hα-helixtrans-66.4-41178.9-62.6171.7000109.8D375 T423 C427 D428 N429D375-I425 HydrophobicContact CB-CG2 4.19Å; T423-I425 VanDerWaalsContact C-N 3.29Å; T423-I425 PolarHBondContact O-N 3.22Å; T423-I425 PolarHBondContact OG1-N 3.26Å; I425-C427 VanDerWaalsContact C-N 3.32Å; I425-C427 PolarHBondContact O-N 3.26Å; I425-D428 PolarHBondContact O-N 3.33Å; I425-N429 WeakPolarHBondContact O-CB 3.39Å; I425-N429 PolarHBondContact O-N 3.2Å; I425-N429 PolarHBondContact O-ND2 3Å
426D95.3Very high95.7Very high31 Ų3131 Ų3117%0.16615%0.15CC..Hα-helixtrans-63.6-39.2176.2-58.6-39.2000111.7C421 T423 K424 N429 L430C421-D426 HydrophobicContact CB-CB 3.77Å; T423-D426 WeakPolarHBondContact CB-OD2 3.46Å; T423-D426 WeakPolarHBondContact CG2-OD2 3.07Å; T423-D426 PolarHBondContact N-OD2 3.17Å; T423-D426 PolarHBondContact O-N 3.32Å; T423-D426 PolarHBondContact OG1-N 2.88Å; T423-D426 PolarHBondContact OG1-OD2 3.06Å; K424-D426 VanDerWaalsContact C-N 3.35Å; D426-N429 PolarHBondContact O-N 2.68Å; D426-L430 WeakPolarHBondContact O-CB 3.36Å; D426-L430 PolarHBondContact O-N 3.11Å
427C96.7Very high95.7Very high0 Ų031.6 Ų31.60%015%0.153CC..Hα-helixtrans-58-50.6172.9-65.10000111.2T423 K424 I425 L430 E431 C452 I478 C479T423-C427 PolarHBondContact O-N 2.94Å; T423-C427 PolarHBondContact O-SG 3.1Å; K424-C427 WeakPolarHBondContact O-CB 3.2Å; K424-C427 PolarHBondContact O-N 3.4Å; I425-C427 VanDerWaalsContact C-N 3.32Å; I425-C427 PolarHBondContact O-N 3.26Å; C427-L430 PolarHBondContact O-N 3.2Å; C427-E431 PolarHBondContact O-N 3.44Å; C427-C452 PolarHBondContact O-SG 2.91Å; C427-I478 HydrophobicContact CB-CG2 3.81Å; C427-C479 VanDerWaalsContact SG-C 3.54Å
428D96.4Very high95.6Very high48 Ų4833.2 Ų33.226%0.25717%0.169SC..Hα-helixtrans-62.1-44.3-179.3-68.9-27.1000111.5K424 I425 L430 E431 Q432 H454 R457K424-D428 PolarHBondContact O-N 3.24Å; K424-D428 VanDerWaalsContact O-N 3.1Å; I425-D428 PolarHBondContact O-N 3.33Å; D428-L430 VanDerWaalsContact C-N 3.33Å; D428-L430 PolarHBondContact O-N 3.43Å; D428-E431 PolarHBondContact O-N 2.9Å; D428-Q432 WeakPolarHBondContact O-CG 3.16Å; D428-Q432 PolarHBondContact O-N 3.11Å; D428-H454 IonicContact OD1-CE1 3.94Å; D428-H454 PolarHBondContact OD1-CE1 3.29Å; D428-H454 IonicContact OD1-NE2 2.77Å; D428-H454 PolarHBondContact OD1-NE2 3.4Å; D428-H454 IonicContact OD2-CE1 3.95Å; D428-H454 IonicContact OD2-NE2 3.84Å; D428-R457 IonicContact OD1-CZ 3.25Å; D428-R457 VanDerWaalsContact OD1-CZ 3.23Å; D428-R457 IonicContact OD1-NE 3.35Å; D428-R457 PolarHBondContact OD1-NE 2.94Å; D428-R457 VanDerWaalsContact OD1-NE 3.1Å; D428-R457 IonicContact OD1-NH2 3.83Å; D428-R457 PolarHBondContact OD1-NH2 3.25Å
429N96.9Very high95.6Very high16 Ų1633.4 Ų33.49%0.08617%0.171CC..Hα-helixtrans-61.6-40.5177.8-80.3-20000112.2I372 R373 T374 I425 D426 Q432 Y433I372-N429 HydrophobicContact CG1-CB 4.36Å; R373-N429 VanDerWaalsContact O-CB 3.24Å; R373-N429 WeakPolarHBondContact O-CB 3.27Å; R373-N429 PolarHBondContact O-ND2 3.17Å; R373-N429 VanDerWaalsContact O-ND2 3.08Å; T374-N429 VanDerWaalsContact C-ND2 3.31Å; T374-N429 PolarHBondContact O-ND2 3.32Å; I425-N429 WeakPolarHBondContact O-CB 3.39Å; I425-N429 PolarHBondContact O-N 3.2Å; I425-N429 PolarHBondContact O-ND2 3Å; D426-N429 PolarHBondContact O-N 2.68Å; N429-Q432 PolarHBondContact O-N 3.18Å; N429-Y433 WeakPolarHBondContact O-CB 3.26Å; N429-Y433 PolarHBondContact O-N 3.5Å
430L97.8Very high95.4Very high2 Ų233.4 Ų33.41%0.0117%0.171CC..Hα-helixtrans-69.6-40177.4-172.963000112.2I372 I419 D426 C427 D428 Y433 F434 I478 V498I372-L430 HydrophobicContact CD1-CB 4.11Å; I372-L430 HydrophobicContact CD1-CD1 3.79Å; I419-L430 HydrophobicContact CG2-CD2 3.62Å; D426-L430 WeakPolarHBondContact O-CB 3.36Å; D426-L430 PolarHBondContact O-N 3.11Å; C427-L430 PolarHBondContact O-N 3.2Å; D428-L430 VanDerWaalsContact C-N 3.33Å; D428-L430 PolarHBondContact O-N 3.43Å; L430-Y433 PolarHBondContact O-N 3.22Å; L430-F434 HydrophobicContact CD1-CD1 4.27Å; L430-F434 HydrophobicContact CD1-CE1 3.71Å; L430-F434 HydrophobicContact CD1-CZ 3.98Å; L430-F434 HydrophobicContact CD2-CZ 4.43Å; L430-F434 HydrophobicContact CG-CE1 4.24Å; L430-F434 HydrophobicContact CG-CE2 4.47Å; L430-F434 HydrophobicContact CG-CZ 4.13Å; L430-F434 PolarHBondContact O-N 3.46Å; L430-I478 HydrophobicContact CB-CD1 4.27Å; L430-I478 HydrophobicContact CD2-CD1 4.19Å; L430-I478 HydrophobicContact CD2-CG1 4.36Å; L430-I478 HydrophobicContact CD2-CG2 4.16Å; L430-I478 HydrophobicContact CG-CD1 4.03Å; L430-V498 HydrophobicContact CD2-CG2 4.13Å
431E97.6Very high95.2Very high9 Ų934.7 Ų34.74%0.04218%0.18CC..Hα-helixtrans-60.8-45.9172.9-176.4-174-11300111.1C427 D428 Y433 F434 I435 C452 R457 I478C427-E431 PolarHBondContact O-N 3.44Å; D428-E431 PolarHBondContact O-N 2.9Å; E431-Y433 VanDerWaalsContact C-N 3.29Å; E431-Y433 PolarHBondContact O-N 3.36Å; E431-F434 PolarHBondContact O-N 3.4Å; E431-I435 HydrophobicContact CG-CD1 4.13Å; E431-I435 VanDerWaalsContact O-CG1 3.32Å; E431-I435 WeakPolarHBondContact O-CG1 3.3Å; E431-I435 PolarHBondContact O-N 2.92Å; E431-C452 VanDerWaalsContact CB-SG 3.51Å; E431-C452 PolarHBondContact OE1-N 3.23Å; E431-C452 VanDerWaalsContact OE1-N 3.09Å; E431-R457 IonicContact OE1-NH2 2.72Å; E431-R457 IonicContact OE2-CZ 3.29Å; E431-R457 IonicContact OE2-NH1 4Å; E431-R457 IonicContact OE2-NH2 2.87Å; E431-R457 PolarHBondContact OE2-NH2 3.25Å; E431-I478 HydrophobicContact CB-CD1 4.06Å
432Q97.2Very high95Very high90 Ų9040.6 Ų40.642%0.42121%0.211SC..Hα-helixtrans-61.7-38.4175.4-69.1-51.6-57.200112D428 N429 I435 Q436D428-Q432 WeakPolarHBondContact O-CG 3.16Å; D428-Q432 PolarHBondContact O-N 3.11Å; N429-Q432 PolarHBondContact O-N 3.18Å; Q432-I435 WeakPolarHBondContact O-CB 3.4Å; Q432-I435 PolarHBondContact O-N 3.21Å; Q432-Q436 WeakPolarHBondContact O-CG 3.41Å; Q432-Q436 PolarHBondContact O-N 3.4Å
433Y97Very high95Very high6 Ų644.2 Ų44.22%0.02423%0.228CC..Hα-helixtrans-64.4-43.4175.9-171.1-130.3000111.6I372 E403 V406 N429 L430 E431 I435 Q436 Q437I372-Y433 HydrophobicContact CB-CD1 3.91Å; I372-Y433 HydrophobicContact CB-CD2 4.15Å; I372-Y433 HydrophobicContact CB-CE1 4.41Å; I372-Y433 HydrophobicContact CB-CG 3.78Å; I372-Y433 HydrophobicContact CD1-CD1 4.44Å; I372-Y433 HydrophobicContact CG1-CD1 4.46Å; I372-Y433 HydrophobicContact CG1-CG 4.18Å; E403-Y433 PolarHBondContact OE1-OH 2.87Å; V406-Y433 HydrophobicContact CG2-CD1 4.18Å; V406-Y433 HydrophobicContact CG2-CE1 3.64Å; N429-Y433 WeakPolarHBondContact O-CB 3.26Å; N429-Y433 PolarHBondContact O-N 3.5Å; L430-Y433 PolarHBondContact O-N 3.22Å; E431-Y433 VanDerWaalsContact C-N 3.29Å; E431-Y433 PolarHBondContact O-N 3.36Å; Y433-I435 VanDerWaalsContact C-N 3.31Å; Y433-I435 PolarHBondContact O-N 2.95Å; Y433-Q436 WeakPolarHBondContact O-CB 3.38Å; Y433-Q436 PolarHBondContact O-N 2.94Å; Y433-Q436 VanDerWaalsContact O-N 3.13Å; Y433-Q437 WeakPolarHBondContact O-CG 3.39Å; Y433-Q437 PolarHBondContact O-N 3.47Å; Y433-Q437 PolarHBondContact OH-NE2 3.12Å
434F97.4Very high94.8Very high0 Ų050.2 Ų50.20%025%0.252CS..Hα-helixtrans-64.6-33.4174.6-75.24.8000113.1V406 I409 I419 L430 E431 Q437 G438 G439 F448 C450 F476 I478V406-F434 HydrophobicContact CG2-CD1 4.4Å; V406-F434 HydrophobicContact CG2-CE1 3.9Å; I409-F434 HydrophobicContact CD1-CE1 4.11Å; I409-F434 HydrophobicContact CD1-CE2 3.82Å; I409-F434 HydrophobicContact CD1-CZ 3.33Å; I419-F434 HydrophobicContact CD1-CE2 3.68Å; I419-F434 HydrophobicContact CD1-CZ 3.92Å; L430-F434 HydrophobicContact CD1-CD1 4.27Å; L430-F434 HydrophobicContact CD1-CE1 3.71Å; L430-F434 HydrophobicContact CD1-CZ 3.98Å; L430-F434 HydrophobicContact CD2-CZ 4.43Å; L430-F434 HydrophobicContact CG-CE1 4.24Å; L430-F434 HydrophobicContact CG-CE2 4.47Å; L430-F434 HydrophobicContact CG-CZ 4.13Å; L430-F434 PolarHBondContact O-N 3.46Å; E431-F434 PolarHBondContact O-N 3.4Å; F434-Q437 PolarHBondContact O-N 3.22Å; F434-G438 PolarHBondContact O-N 3Å; F434-G439 VanDerWaalsContact O-CA 3.3Å; F434-G439 WeakPolarHBondContact O-CA 3.19Å; F434-G439 PolarHBondContact O-N 2.62Å; F434-F448 HydrophobicContact CB-CB 4.04Å; F434-F448 HydrophobicContact CD1-CD1 4.13Å; F434-F448 HydrophobicContact CD2-CB 4.48Å; F434-F448 HydrophobicContact CE1-CD1 4.26Å; F434-F448 HydrophobicContact CG-CB 4.16Å; F434-F448 HydrophobicContact CG-CD1 4.33Å; F434-C450 HydrophobicContact CD2-CB 3.86Å; F434-F476 HydrophobicContact CD2-CD2 4.25Å; F434-F476 AromaticContact CE2-CD2 3.89Å; F434-F476 HydrophobicContact CE2-CD2 3.89Å; F434-F476 HydrophobicContact CE2-CG 4.45Å; F434-I478 HydrophobicContact CD2-CD1 4.15Å; F434-I478 HydrophobicContact CE2-CD1 4.26Å
435I96.5Very high94.5Very high63 Ų6349 Ų4932%0.32326%0.262SS..Hα-helixtrans-62.5-44.3170.9-71.5161.8000110.8E431 Q432 Y433 Q437 G438E431-I435 HydrophobicContact CG-CD1 4.13Å; E431-I435 VanDerWaalsContact O-CG1 3.32Å; E431-I435 WeakPolarHBondContact O-CG1 3.3Å; E431-I435 PolarHBondContact O-N 2.92Å; Q432-I435 WeakPolarHBondContact O-CB 3.4Å; Q432-I435 PolarHBondContact O-N 3.21Å; Y433-I435 VanDerWaalsContact C-N 3.31Å; Y433-I435 PolarHBondContact O-N 2.95Å; I435-Q437 PolarHBondContact O-N 2.93Å; I435-G438 WeakPolarHBondContact O-CA 3.32Å; I435-G438 PolarHBondContact O-N 3.37Å
436Q94.4Very high94.5Very high118 Ų11848.7 Ų48.755%0.55126%0.259SS*.Hα-helixtrans-62.1-32.3176.2-68.5169.21800112.3Q432 Y433 G438Q432-Q436 WeakPolarHBondContact O-CG 3.41Å; Q432-Q436 PolarHBondContact O-N 3.4Å; Y433-Q436 WeakPolarHBondContact O-CB 3.38Å; Y433-Q436 PolarHBondContact O-N 2.94Å; Y433-Q436 VanDerWaalsContact O-N 3.13Å; Q436-G438 PolarHBondContact O-N 3.46Å
437Q92.9Very high94.5Very high64 Ų6450.2 Ų50.230%0.29927%0.265SS..THydrogen-bonded Turntrans-75.76.7172.2-59.5-61-43.800113.5Y433 F434 I435 H446 F448Y433-Q437 WeakPolarHBondContact O-CG 3.39Å; Y433-Q437 PolarHBondContact O-N 3.47Å; Y433-Q437 PolarHBondContact OH-NE2 3.12Å; F434-Q437 PolarHBondContact O-N 3.22Å; I435-Q437 PolarHBondContact O-N 2.93Å; Q437-H446 PolarHBondContact O-CE1 3.41Å; Q437-H446 VanDerWaalsContact O-CE1 3.3Å; Q437-F448 HydrophobicContact CB-CD2 3.86Å; Q437-F448 HydrophobicContact CB-CE2 4.32Å; Q437-F448 HydrophobicContact CB-CG 4.27Å
438G93.6Very high94.5Very high34 Ų3450.6 Ų50.635%0.35127%0.267SS..THydrogen-bonded Turntrans931.8178.200000115.2F434 I435 Q436 K443F434-G438 PolarHBondContact O-N 3Å; I435-G438 WeakPolarHBondContact O-CA 3.32Å; I435-G438 PolarHBondContact O-N 3.37Å; Q436-G438 PolarHBondContact O-N 3.46Å; G438-K443 WeakPolarHBondContact O-CG 3.3Å
439G95.6Very high94.6Very high3 Ų348.4 Ų48.43%0.03126%0.255CS..  trans-93.9-142.8179.800000114.5F434 K443 H446 F448F434-G439 VanDerWaalsContact O-CA 3.3Å; F434-G439 WeakPolarHBondContact O-CA 3.19Å; F434-G439 PolarHBondContact O-N 2.62Å; G439-K443 WeakPolarHBondContact O-CG 3.35Å; G439-H446 VanDerWaalsContact CA-ND1 3.26Å; G439-H446 WeakPolarHBondContact CA-ND1 3.47Å; G439-H446 PolarHBondContact N-CE1 3.08Å; G439-H446 PolarHBondContact N-ND1 3.22Å; G439-F448 WeakPolarHBondContact CA-O 3.49Å
440G93.8Very high94.6Very high1 Ų147.6 Ų47.61%0.0125%0.251CS..SBendtrans102.7-172.2-178.300000114.9D442 F448 S449 C450G440-D442 PolarHBondContact O-N 3.23Å; G440-F448 PolarHBondContact N-O 3.03Å; G440-S449 WeakPolarHBondContact O-CA 3.33Å; G440-C450 CarbonylContact C-O 3.54Å; G440-C450 VanDerWaalsContact C-O 3.25Å; G440-C450 PolarHBondContact O-N 3.16Å
441P92.6Very high94.6Very high30 Ų3047.5 Ų47.520%0.19525%0.25CS..THydrogen-bonded Turntrans-61.5-47.8-170.419.5-31.1000111.9K443 C450 V451 R468 V474P441-K443 VanDerWaalsContact C-N 3.31Å; P441-K443 PolarHBondContact O-N 3.24Å; P441-C450 WeakPolarHBondContact CA-O 3.26Å; P441-C450 VanDerWaalsContact N-O 3.07Å; P441-V451 HydrophobicContact CB-CG1 4.05Å; P441-R468 VanDerWaalsContact O-CZ 3.27Å; P441-R468 PolarHBondContact O-NH2 2.97Å; P441-V474 WeakPolarHBondContact O-CG1 3.45Å
442D92.3Very high94.5Very high125 Ų12547.1 Ų47.167%0.66825%0.248SC*.THydrogen-bonded Turntrans-9214.4-169.2-53.4-44.3000114.1G440 R468G440-D442 PolarHBondContact O-N 3.23Å; D442-R468 IonicContact OD1-CZ 2.72Å; D442-R468 IonicContact OD1-NH1 2.94Å; D442-R468 PolarHBondContact OD1-NH1 2.7Å; D442-R468 VanDerWaalsContact OD1-NH1 3.11Å; D442-R468 IonicContact OD1-NH2 3.94Å; D442-R468 PolarHBondContact OD1-NH2 3.46Å
443K92.5Very high94.3Very high113 Ų11342.9 Ų42.949%0.49123%0.228SC..  trans-104.455.8-178.3-61.7-59.7-170.6178.20111.9G438 G439 P441 G445 H446 S449G438-K443 WeakPolarHBondContact O-CG 3.3Å; G439-K443 WeakPolarHBondContact O-CG 3.35Å; P441-K443 VanDerWaalsContact C-N 3.31Å; P441-K443 PolarHBondContact O-N 3.24Å; K443-G445 PolarHBondContact O-N 2.58Å; K443-H446 HydrophobicContact CB-CB 3.79Å; K443-H446 WeakPolarHBondContact O-CB 3.08Å; K443-H446 PolarHBondContact O-N 3.42Å; K443-S449 VanDerWaalsContact O-CB 3.27Å; K443-S449 WeakPolarHBondContact O-CB 3.4Å
444K89.6Confident94Very high150 Ų15042.6 Ų42.665%0.65223%0.227SC*.THydrogen-bonded Turntrans-49.3128.4-179.2-178.9167.2179.1166.40111.4H446 D473K444-H446 VanDerWaalsContact C-N 3.3Å; K444-H446 PolarHBondContact O-N 3.15Å; K444-D473 WeakPolarHBondContact CA-O 3.38Å; K444-D473 HydrophobicContact CD-CB 4.39Å; K444-D473 VanDerWaalsContact CE-OD1 3.27Å; K444-D473 WeakPolarHBondContact CE-OD1 3.35Å; K444-D473 IonicContact NZ-OD1 3.55Å; K444-D473 PolarHBondContact NZ-OD1 3.08Å
445G84.4Confident93.3Very high53 Ų5344.8 Ų44.855%0.54625%0.25SC..THydrogen-bonded Turntrans85.4-15.1-178.800000115.6K443 R475K443-G445 PolarHBondContact O-N 2.58Å; G445-R475 PolarHBondContact O-NH2 3.3Å
446H94.9Very high92.8Very high66 Ų6646.9 Ų46.931%0.30626%0.262SS..  trans-66.2146.3175.6-168-99.1000111.4Q437 G439 K443 K444 F448 S449Q437-H446 PolarHBondContact O-CE1 3.41Å; Q437-H446 VanDerWaalsContact O-CE1 3.3Å; G439-H446 VanDerWaalsContact CA-ND1 3.26Å; G439-H446 WeakPolarHBondContact CA-ND1 3.47Å; G439-H446 PolarHBondContact N-CE1 3.08Å; G439-H446 PolarHBondContact N-ND1 3.22Å; K443-H446 HydrophobicContact CB-CB 3.79Å; K443-H446 WeakPolarHBondContact O-CB 3.08Å; K443-H446 PolarHBondContact O-N 3.42Å; K444-H446 VanDerWaalsContact C-N 3.3Å; K444-H446 PolarHBondContact O-N 3.15Å; H446-F448 AromaticContact CE1-CD2 3.75Å; H446-F448 PolarHBondContact ND1-N 3.14Å; H446-F448 VanDerWaalsContact ND1-N 3.15Å; H446-F448 PolarHBondContact O-N 3.49Å; H446-S449 WeakPolarHBondContact O-CB 3.49Å; H446-S449 PolarHBondContact O-N 3.43Å; H446-S449 PolarHBondContact O-OG 3.01Å
447Q94.5Very high92.5Very high64 Ų6443.1 Ų43.130%0.29924%0.243SC..THydrogen-bonded Turntrans-57.9-35.5-178.1-175.7174.443.500111.9I409 F476I409-Q447 HydrophobicContact CG2-CG 4Å; Q447-F476 WeakPolarHBondContact O-CE2 3.36Å
448F96.8Very high92.2Very high8 Ų847.5 Ų47.54%0.03526%0.26CS..THydrogen-bonded Turntrans-102.524.5178.6-57.9-70.6000114V406 I409 K410 F434 Q437 G439 G440 H446 C450 F476V406-F448 HydrophobicContact CB-CE1 4.49Å; V406-F448 HydrophobicContact CG1-CE1 4.04Å; V406-F448 HydrophobicContact CG1-CZ 3.89Å; V406-F448 HydrophobicContact CG2-CE1 4.33Å; I409-F448 HydrophobicContact CB-CE1 4.12Å; I409-F448 HydrophobicContact CD1-CD1 4.22Å; I409-F448 HydrophobicContact CD1-CE1 4.16Å; I409-F448 HydrophobicContact CG2-CD1 4.17Å; I409-F448 HydrophobicContact CG2-CE1 3.6Å; I409-F448 HydrophobicContact CG2-CZ 4.29Å; K410-F448 HydrophobicContact CD-CZ 4.43Å; K410-F448 HydrophobicContact CG-CZ 4.06Å; F434-F448 HydrophobicContact CB-CB 4.04Å; F434-F448 HydrophobicContact CD1-CD1 4.13Å; F434-F448 HydrophobicContact CD2-CB 4.48Å; F434-F448 HydrophobicContact CE1-CD1 4.26Å; F434-F448 HydrophobicContact CG-CB 4.16Å; F434-F448 HydrophobicContact CG-CD1 4.33Å; Q437-F448 HydrophobicContact CB-CD2 3.86Å; Q437-F448 HydrophobicContact CB-CE2 4.32Å; Q437-F448 HydrophobicContact CB-CG 4.27Å; G439-F448 WeakPolarHBondContact CA-O 3.49Å; G440-F448 PolarHBondContact N-O 3.03Å; H446-F448 AromaticContact CE1-CD2 3.75Å; H446-F448 PolarHBondContact ND1-N 3.14Å; H446-F448 VanDerWaalsContact ND1-N 3.15Å; H446-F448 PolarHBondContact O-N 3.49Å; F448-C450 PolarHBondContact O-N 3.18Å; F448-F476 HydrophobicContact CD1-CE2 4.46Å
449S97.7Very high91.6Very high1 Ų148.5 Ų48.51%0.00726%0.261CS..  trans-65.7124.2174.356.50000110.3G440 K443 H446 R475 F476G440-S449 WeakPolarHBondContact O-CA 3.33Å; K443-S449 VanDerWaalsContact O-CB 3.27Å; K443-S449 WeakPolarHBondContact O-CB 3.4Å; H446-S449 WeakPolarHBondContact O-CB 3.49Å; H446-S449 PolarHBondContact O-N 3.43Å; H446-S449 PolarHBondContact O-OG 3.01Å; S449-R475 PolarHBondContact O-N 3.45Å; S449-R475 WeakPolarHBondContact OG-CG 3.23Å; S449-R475 PolarHBondContact OG-N 3.38Å; S449-F476 PolarHBondContact O-N 3.21Å
450C97.6Very high91.1Very high0 Ų055.2 Ų55.20%029%0.291CS..EExtended strand (participates in β ladder)trans-152160.9-169.262.60000112.7F434 G440 P441 F448 F476 I478F434-C450 HydrophobicContact CD2-CB 3.86Å; G440-C450 CarbonylContact C-O 3.54Å; G440-C450 VanDerWaalsContact C-O 3.25Å; G440-C450 PolarHBondContact O-N 3.16Å; P441-C450 WeakPolarHBondContact CA-O 3.26Å; P441-C450 VanDerWaalsContact N-O 3.07Å; F448-C450 PolarHBondContact O-N 3.18Å; C450-F476 CarbonylContact C-O 3.52Å; C450-F476 WeakPolarHBondContact CA-O 3.45Å; C450-F476 HydrophobicContact CB-CB 3.84Å; C450-I478 HydrophobicContact CB-CD1 4.08Å
451V97Very high90.9Very high0 Ų057.6 Ų57.60%030%0.302CS..EExtended strand (participates in β ladder)trans-142.7150.1172.3-70.10000110.5P441 N465 F469 V474 F476 L477 I478P441-V451 HydrophobicContact CB-CG1 4.05Å; V451-N465 HydrophobicContact CB-CB 3.74Å; V451-N465 HydrophobicContact CG1-CB 4.19Å; V451-N465 HydrophobicContact CG2-CB 3.81Å; V451-F469 HydrophobicContact CG2-CB 4.48Å; V451-V474 HydrophobicContact CB-CG2 4.49Å; V451-V474 HydrophobicContact CG1-CG1 4.1Å; V451-V474 HydrophobicContact CG1-CG2 4.03Å; V451-V474 HydrophobicContact CG2-CG2 3.79Å; V451-F476 PolarHBondContact N-O 2.63Å; V451-L477 HydrophobicContact CG2-CD1 3.79Å; V451-I478 PolarHBondContact O-N 2.85Å
452C95.6Very high90.7Very high0 Ų056.9 Ų56.90%030%0.296CS..EExtended strand (participates in β ladder)trans-93.6143.5173.6-79.70000114.7C427 E431 N465 I478C427-C452 PolarHBondContact O-SG 2.91Å; E431-C452 VanDerWaalsContact CB-SG 3.51Å; E431-C452 PolarHBondContact OE1-N 3.23Å; E431-C452 VanDerWaalsContact OE1-N 3.09Å; C452-N465 PolarHBondContact O-ND2 2.69Å; C452-I478 CarbonylContact C-O 3.54Å; C452-I478 VanDerWaalsContact CA-O 3.3Å; C452-I478 WeakPolarHBondContact CA-O 3.49Å
453L92.7Very high90.4Very high1 Ų156.6 Ų56.61%0.00529%0.288CS..EExtended strand (participates in β ladder)trans-133.199.2172.6-170.979.8000110.2R462 L466 L477 I478 C479 A483 I487L453-R462 HydrophobicContact CD1-CB 3.69Å; L453-R462 HydrophobicContact CD1-CG 4.12Å; L453-R462 WeakPolarHBondContact CD1-O 3.49Å; L453-L466 HydrophobicContact CD2-CD1 4.29Å; L453-L477 HydrophobicContact CB-CD1 3.82Å; L453-L477 HydrophobicContact CB-CG 4.49Å; L453-L477 HydrophobicContact CD2-CD2 4.41Å; L453-I478 PolarHBondContact N-O 3.45Å; L453-C479 HydrophobicContact CB-CB 4.14Å; L453-C479 VanDerWaalsContact O-CA 3.28Å; L453-C479 WeakPolarHBondContact O-CA 3.17Å; L453-C479 VanDerWaalsContact O-CB 3.26Å; L453-C479 WeakPolarHBondContact O-CB 3.36Å; L453-A483 HydrophobicContact CD2-CB 4.44Å; L453-A483 VanDerWaalsContact CD2-O 3.3Å; L453-A483 WeakPolarHBondContact CD2-O 3.33Å; L453-A483 HydrophobicContact CG-CB 4.17Å; L453-A483 WeakPolarHBondContact O-CB 3.41Å; L453-I487 HydrophobicContact CD2-CD1 4.37Å; L453-I487 HydrophobicContact CD2-CG2 4.23Å
454H91Very high90.3Very high0 Ų055.7 Ų55.70%029%0.286CS..SBendtrans-155.2168.6174.860.290.8000111.4K424 D428 D456 R457 R462 T480K424-H454 HydrophobicContact CB-CB 4.44Å; K424-H454 WeakPolarHBondContact CB-ND1 3.39Å; K424-H454 HydrophobicContact CG-CB 4.07Å; D428-H454 IonicContact OD1-CE1 3.94Å; D428-H454 PolarHBondContact OD1-CE1 3.29Å; D428-H454 IonicContact OD1-NE2 2.77Å; D428-H454 PolarHBondContact OD1-NE2 3.4Å; D428-H454 IonicContact OD2-CE1 3.95Å; D428-H454 IonicContact OD2-NE2 3.84Å; H454-D456 PolarHBondContact ND1-N 3.05Å; H454-D456 PolarHBondContact O-N 3.34Å; H454-D456 VanDerWaalsContact O-N 3.08Å; H454-R457 WeakPolarHBondContact NE2-CG 3.46Å; H454-R457 PolarHBondContact NE2-NE 2.99Å; H454-R457 PolarHBondContact O-N 3.29Å; H454-R457 VanDerWaalsContact O-N 3.16Å; H454-R462 WeakPolarHBondContact O-CD 3.19Å; H454-T480 HydrophobicContact CB-CG2 4Å
455G83.3Confident90.5Very high46 Ų4648.8 Ų48.847%0.47426%0.256SS..THydrogen-bonded Turntrans-64.9-12.7-168.700000117.6
456D86.5Confident90.7Very high107 Ų10747.3 Ų47.357%0.57224%0.236SC*.THydrogen-bonded Turntrans-92.6-14.7178.3-71-2.5000112.7K424 H454K424-D456 HydrophobicContact CD-CB 4.01Å; K424-D456 WeakPolarHBondContact CD-OD1 3.18Å; K424-D456 WeakPolarHBondContact CD-OD2 3.38Å; K424-D456 IonicContact NZ-OD1 3.04Å; K424-D456 PolarHBondContact NZ-OD1 2.9Å; K424-D456 IonicContact NZ-OD2 2.71Å; H454-D456 PolarHBondContact ND1-N 3.05Å; H454-D456 PolarHBondContact O-N 3.34Å; H454-D456 VanDerWaalsContact O-N 3.08Å
457R88.3Confident90.5Very high40 Ų4047.8 Ų47.815%0.15124%0.238CC..SBendtrans-68.8147.9170.9-61.7-50.6-175.4127.6-2.4110.7D428 E431 H454 E461 R462D428-R457 IonicContact OD1-CZ 3.25Å; D428-R457 VanDerWaalsContact OD1-CZ 3.23Å; D428-R457 IonicContact OD1-NE 3.35Å; D428-R457 PolarHBondContact OD1-NE 2.94Å; D428-R457 VanDerWaalsContact OD1-NE 3.1Å; D428-R457 IonicContact OD1-NH2 3.83Å; D428-R457 PolarHBondContact OD1-NH2 3.25Å; E431-R457 IonicContact OE1-NH2 2.72Å; E431-R457 IonicContact OE2-CZ 3.29Å; E431-R457 IonicContact OE2-NH1 4Å; E431-R457 IonicContact OE2-NH2 2.87Å; E431-R457 PolarHBondContact OE2-NH2 3.25Å; H454-R457 WeakPolarHBondContact NE2-CG 3.46Å; H454-R457 PolarHBondContact NE2-NE 2.99Å; H454-R457 PolarHBondContact O-N 3.29Å; H454-R457 VanDerWaalsContact O-N 3.16Å; R457-E461 WeakPolarHBondContact CD-OE1 3.47Å; R457-E461 IonicContact CZ-OE1 3.61Å; R457-E461 IonicContact NE-OE1 3.57Å; R457-E461 IonicContact NH1-OE1 3.79Å; R457-E461 PolarHBondContact NH1-OE1 3.13Å; R457-R462 HydrophobicContact CB-CG 3.55Å
458K86.9Confident90.5Very high155 Ų15546.9 Ų46.967%0.67423%0.232SC*.  trans-64.1146.2-179.1-67.7177.2-177.3172.30109.9H460 E461 R462K458-H460 VanDerWaalsContact C-N 3.33Å; K458-H460 PolarHBondContact O-N 3Å; K458-E461 HydrophobicContact CB-CB 4.08Å; K458-E461 PolarHBondContact N-OE2 2.92Å; K458-E461 WeakPolarHBondContact O-CB 3.26Å; K458-E461 PolarHBondContact O-N 3.46Å; K458-R462 PolarHBondContact O-N 3.24Å
459P80.1Confident90.3Very high56 Ų5646.5 Ų46.536%0.36423%0.23SC..Hα-helixtrans-52.8-45.5-178.5-28.735.4000114.3E461 R462 K463P459-E461 PolarHBondContact O-N 3.02Å; P459-R462 PolarHBondContact O-N 3.43Å; P459-K463 PolarHBondContact O-N 2.89Å
460H84.1Confident90Very high144 Ų14450.6 Ų50.667%0.66725%0.248SC*.Hα-helixtrans-63-40.9176.7177.7-83.4000112.6K458 K463 Q464K458-H460 VanDerWaalsContact C-N 3.33Å; K458-H460 PolarHBondContact O-N 3Å; H460-K463 PolarHBondContact O-N 2.88Å; H460-Q464 WeakPolarHBondContact O-CB 3.21Å; H460-Q464 PolarHBondContact O-N 2.91Å
461E89.9Confident89.6Confident51 Ų5157.3 Ų57.324%0.23828%0.277CS..Hα-helixtrans-63.3-44.4178-178.4-172178.600111.1R457 K458 P459 K463 Q464 N465R457-E461 WeakPolarHBondContact CD-OE1 3.47Å; R457-E461 IonicContact CZ-OE1 3.61Å; R457-E461 IonicContact NE-OE1 3.57Å; R457-E461 IonicContact NH1-OE1 3.79Å; R457-E461 PolarHBondContact NH1-OE1 3.13Å; K458-E461 HydrophobicContact CB-CB 4.08Å; K458-E461 PolarHBondContact N-OE2 2.92Å; K458-E461 WeakPolarHBondContact O-CB 3.26Å; K458-E461 PolarHBondContact O-N 3.46Å; P459-E461 PolarHBondContact O-N 3.02Å; E461-K463 PolarHBondContact O-N 2.97Å; E461-Q464 PolarHBondContact O-N 3.33Å; E461-N465 VanDerWaalsContact O-CB 3.3Å; E461-N465 WeakPolarHBondContact O-CB 3.4Å; E461-N465 PolarHBondContact O-N 2.97Å; E461-N465 PolarHBondContact O-OD1 2.9Å
462R88.3Confident89.3Confident15 Ų1559.5 Ų59.56%0.05730%0.3CS..Hα-helixtrans-57.6-47.3176.5-68.2-175.2-56.7138.819.5111.9E205 L453 H454 R457 K458 P459 N465 L466E205-R462 IonicContact OE1-CZ 2.86Å; E205-R462 IonicContact OE1-NE 2.78Å; E205-R462 IonicContact OE1-NH1 2.72Å; E205-R462 PolarHBondContact OE1-NH1 3.09Å; E205-R462 IonicContact OE1-NH2 3.43Å; E205-R462 PolarHBondContact OE1-NH2 3.39Å; E205-R462 IonicContact OE2-CZ 3.4Å; E205-R462 IonicContact OE2-NH1 2.92Å; E205-R462 PolarHBondContact OE2-NH1 2.69Å; L453-R462 HydrophobicContact CD1-CB 3.69Å; L453-R462 HydrophobicContact CD1-CG 4.12Å; L453-R462 WeakPolarHBondContact CD1-O 3.49Å; H454-R462 WeakPolarHBondContact O-CD 3.19Å; R457-R462 HydrophobicContact CB-CG 3.55Å; K458-R462 PolarHBondContact O-N 3.24Å; P459-R462 PolarHBondContact O-N 3.43Å; R462-N465 PolarHBondContact O-N 2.94Å; R462-L466 WeakPolarHBondContact O-CB 3.43Å; R462-L466 PolarHBondContact O-N 3.16Å
463K85.7Confident89.2Confident118 Ų11861.4 Ų61.451%0.51331%0.31SS..Hα-helixtrans-61.6-46.4176.3-177.5172.4-177.4165.50111.9P459 H460 E461 N465 L466 E467P459-K463 PolarHBondContact O-N 2.89Å; H460-K463 PolarHBondContact O-N 2.88Å; E461-K463 PolarHBondContact O-N 2.97Å; K463-N465 PolarHBondContact O-N 2.81Å; K463-L466 PolarHBondContact O-N 3.46Å; K463-E467 WeakPolarHBondContact O-CG 3.32Å; K463-E467 PolarHBondContact O-N 3.22Å
464Q91.3Very high89.3Confident94 Ų9461.4 Ų61.444%0.43931%0.31SS..Hα-helixtrans-62.1-43.6178.1-174.8179.518.500111.7H460 E461 E467 R468H460-Q464 WeakPolarHBondContact O-CB 3.21Å; H460-Q464 PolarHBondContact O-N 2.91Å; E461-Q464 PolarHBondContact O-N 3.33Å; Q464-E467 PolarHBondContact O-N 3.31Å; Q464-R468 VanDerWaalsContact O-CG 3.26Å; Q464-R468 WeakPolarHBondContact O-CG 3.38Å; Q464-R468 PolarHBondContact O-N 3.28Å
465N93.3Very high89.6Confident6 Ų665 Ų653%0.03232%0.324CS..Hα-helixtrans-62.8-45.3178.5-74.5-3.5000111.3V451 C452 E461 R462 K463 E467 R468 F469V451-N465 HydrophobicContact CB-CB 3.74Å; V451-N465 HydrophobicContact CG1-CB 4.19Å; V451-N465 HydrophobicContact CG2-CB 3.81Å; C452-N465 PolarHBondContact O-ND2 2.69Å; E461-N465 VanDerWaalsContact O-CB 3.3Å; E461-N465 WeakPolarHBondContact O-CB 3.4Å; E461-N465 PolarHBondContact O-N 2.97Å; E461-N465 PolarHBondContact O-OD1 2.9Å; R462-N465 PolarHBondContact O-N 2.94Å; K463-N465 PolarHBondContact O-N 2.81Å; N465-E467 VanDerWaalsContact C-N 3.32Å; N465-E467 PolarHBondContact O-N 3.38Å; N465-R468 PolarHBondContact O-N 3.15Å; N465-F469 PolarHBondContact O-N 2.85Å
466L90.3Very high90.2Very high22 Ų2262.8 Ų62.812%0.11530%0.301CS..Hα-helixtrans-57.7-45.6174.9-170.271.5000111.4L453 R462 K463 F469 K470 L477 I487 I489L453-L466 HydrophobicContact CD2-CD1 4.29Å; R462-L466 WeakPolarHBondContact O-CB 3.43Å; R462-L466 PolarHBondContact O-N 3.16Å; K463-L466 PolarHBondContact O-N 3.46Å; L466-F469 PolarHBondContact O-N 3.46Å; L466-K470 WeakPolarHBondContact O-CG 3.24Å; L466-K470 PolarHBondContact O-N 3.18Å; L466-L477 HydrophobicContact CD1-CD2 4.33Å; L466-I487 HydrophobicContact CD1-CB 4.47Å; L466-I487 HydrophobicContact CD1-CD1 4.34Å; L466-I489 HydrophobicContact CD1-CD1 3.25Å; L466-I489 HydrophobicContact CD1-CG1 4.16Å; L466-I489 HydrophobicContact CG-CD1 4.27Å
467E90.4Very high90.7Very high75 Ų7557.7 Ų57.735%0.3527%0.274SS..Hα-helixtrans-64.4-41.6177.8-75.3-62127.200113K463 Q464 N465 F469 K470 K471K463-E467 WeakPolarHBondContact O-CG 3.32Å; K463-E467 PolarHBondContact O-N 3.22Å; Q464-E467 PolarHBondContact O-N 3.31Å; N465-E467 VanDerWaalsContact C-N 3.32Å; N465-E467 PolarHBondContact O-N 3.38Å; E467-F469 VanDerWaalsContact C-N 3.28Å; E467-F469 PolarHBondContact O-N 3.27Å; E467-K470 PolarHBondContact O-N 3.31Å; E467-K471 WeakPolarHBondContact O-CB 2.95Å; E467-K471 VanDerWaalsContact O-CG 3.28Å; E467-K471 WeakPolarHBondContact O-CG 3.49Å; E467-K471 PolarHBondContact O-N 3.33Å; E467-K471 IonicContact OE2-NZ 2.69Å
468R93.3Very high91.2Very high45 Ų4555.8 Ų55.817%0.1727%0.266CS..Hα-helixtrans-59.5-42.5175.5-71.8170.780.5149.921.9111P441 D442 Q464 N465 G472 D473 V474P441-R468 VanDerWaalsContact O-CZ 3.27Å; P441-R468 PolarHBondContact O-NH2 2.97Å; D442-R468 IonicContact OD1-CZ 2.72Å; D442-R468 IonicContact OD1-NH1 2.94Å; D442-R468 PolarHBondContact OD1-NH1 2.7Å; D442-R468 VanDerWaalsContact OD1-NH1 3.11Å; D442-R468 IonicContact OD1-NH2 3.94Å; D442-R468 PolarHBondContact OD1-NH2 3.46Å; Q464-R468 VanDerWaalsContact O-CG 3.26Å; Q464-R468 WeakPolarHBondContact O-CG 3.38Å; Q464-R468 PolarHBondContact O-N 3.28Å; N465-R468 PolarHBondContact O-N 3.15Å; R468-G472 PolarHBondContact O-N 3.47Å; R468-D473 HydrophobicContact CB-CB 4.2Å; R468-D473 WeakPolarHBondContact O-CB 3.22Å; R468-D473 PolarHBondContact O-N 2.95Å; R468-V474 HydrophobicContact CB-CG2 4.16Å
469F93.9Very high91.6Very high0 Ų048.4 Ų48.40%023%0.234CC..Hα-helixtrans-67.9-45.9176.8180-96.2000112Q416 A417 I418 V451 N465 L466 E467 K471 G472 V474 R475 L477 I489 V492Q416-F469 HydrophobicContact CG-CE1 4.4Å; Q416-F469 HydrophobicContact CG-CE2 3.61Å; Q416-F469 HydrophobicContact CG-CZ 3.56Å; Q416-F469 PolarHBondContact NE2-O 2.99Å; Q416-F469 VanDerWaalsContact NE2-O 3.17Å; A417-F469 WeakPolarHBondContact O-CE2 3.37Å; I418-F469 HydrophobicContact CG1-CE1 4.42Å; I418-F469 HydrophobicContact CG1-CZ 4.06Å; V451-F469 HydrophobicContact CG2-CB 4.48Å; N465-F469 PolarHBondContact O-N 2.85Å; L466-F469 PolarHBondContact O-N 3.46Å; E467-F469 VanDerWaalsContact C-N 3.28Å; E467-F469 PolarHBondContact O-N 3.27Å; F469-K471 VanDerWaalsContact C-N 3.26Å; F469-K471 PolarHBondContact O-N 3.5Å; F469-G472 PolarHBondContact O-N 2.7Å; F469-V474 HydrophobicContact CB-CG2 4.07Å; F469-V474 HydrophobicContact CD2-CG2 4.43Å; F469-R475 WeakPolarHBondContact CE2-O 3.5Å; F469-L477 HydrophobicContact CB-CB 4.44Å; F469-L477 HydrophobicContact CB-CD1 4.49Å; F469-L477 HydrophobicContact CD1-CB 4.16Å; F469-L477 HydrophobicContact CD1-CD2 4.15Å; F469-L477 HydrophobicContact CD2-CB 3.59Å; F469-L477 HydrophobicContact CE1-CB 4.3Å; F469-L477 HydrophobicContact CE1-CD2 4.43Å; F469-L477 HydrophobicContact CE2-CB 3.73Å; F469-L477 HydrophobicContact CG-CB 3.79Å; F469-L477 HydrophobicContact CG-CD2 4.41Å; F469-L477 HydrophobicContact CZ-CB 4.07Å; F469-I489 HydrophobicContact CD1-CD1 3.62Å; F469-I489 HydrophobicContact CD1-CG2 4.37Å; F469-I489 HydrophobicContact CE1-CD1 3.92Å; F469-I489 HydrophobicContact CE1-CG2 3.67Å; F469-V492 HydrophobicContact CE1-CG2 4.33Å; F469-V492 HydrophobicContact CZ-CG1 4.35Å; F469-V492 HydrophobicContact CZ-CG2 4.29Å
470K90.1Very high92.2Very high87 Ų8746.3 Ų46.338%0.37822%0.22SC..Hα-helixtrans-58.5-36.6176.7-76.1-173.2174.8-159.10112.7L466 E467 G472 D488 I489L466-K470 WeakPolarHBondContact O-CG 3.24Å; L466-K470 PolarHBondContact O-N 3.18Å; E467-K470 PolarHBondContact O-N 3.31Å; K470-G472 VanDerWaalsContact C-N 3.3Å; K470-D488 WeakPolarHBondContact CE-O 3.27Å; K470-D488 PolarHBondContact NZ-O 3.19Å; K470-I489 HydrophobicContact CG-CD1 4.2Å; K470-I489 HydrophobicContact CG-CG1 4.18Å
471K90.2Very high92.3Very high141 Ų14140.6 Ų40.661%0.61320%0.195SC*.THydrogen-bonded Turntrans-79.6-7.7177.6-69.5173.3-174.5176.40114E467 F469 D473E467-K471 WeakPolarHBondContact O-CB 2.95Å; E467-K471 VanDerWaalsContact O-CG 3.28Å; E467-K471 WeakPolarHBondContact O-CG 3.49Å; E467-K471 PolarHBondContact O-N 3.33Å; E467-K471 IonicContact OE2-NZ 2.69Å; F469-K471 VanDerWaalsContact C-N 3.26Å; F469-K471 PolarHBondContact O-N 3.5Å; K471-D473 VanDerWaalsContact C-N 3.28Å; K471-D473 PolarHBondContact O-N 3.34Å
472G90.2Very high91.6Very high47 Ų4741.5 Ų41.549%0.48520%0.204SC..THydrogen-bonded Turntrans70.919.9-174.200000114R468 F469 K470 V474R468-G472 PolarHBondContact O-N 3.47Å; F469-G472 PolarHBondContact O-N 2.7Å; K470-G472 VanDerWaalsContact C-N 3.3Å; G472-V474 PolarHBondContact O-N 3.29Å
473D93Very high91Very high39 Ų3941 Ų4121%0.20920%0.203CC..SBendtrans-67.7-28.4173.3-69.6-34.1000111.5K444 R468 K471K444-D473 WeakPolarHBondContact CA-O 3.38Å; K444-D473 HydrophobicContact CD-CB 4.39Å; K444-D473 VanDerWaalsContact CE-OD1 3.27Å; K444-D473 WeakPolarHBondContact CE-OD1 3.35Å; K444-D473 IonicContact NZ-OD1 3.55Å; K444-D473 PolarHBondContact NZ-OD1 3.08Å; R468-D473 HydrophobicContact CB-CB 4.2Å; R468-D473 WeakPolarHBondContact O-CB 3.22Å; R468-D473 PolarHBondContact O-N 2.95Å; K471-D473 VanDerWaalsContact C-N 3.28Å; K471-D473 PolarHBondContact O-N 3.34Å
474V96.1Very high90.4Very high1 Ų135.5 Ų35.51%0.00618%0.179CC..SBendtrans-128.4147.3173.4-63.30000109.6P441 V451 R468 F469 G472P441-V474 WeakPolarHBondContact O-CG1 3.45Å; V451-V474 HydrophobicContact CB-CG2 4.49Å; V451-V474 HydrophobicContact CG1-CG1 4.1Å; V451-V474 HydrophobicContact CG1-CG2 4.03Å; V451-V474 HydrophobicContact CG2-CG2 3.79Å; R468-V474 HydrophobicContact CB-CG2 4.16Å; F469-V474 HydrophobicContact CB-CG2 4.07Å; F469-V474 HydrophobicContact CD2-CG2 4.43Å; G472-V474 PolarHBondContact O-N 3.29Å
475R95.7Very high89.6Confident76 Ų7631.9 Ų31.929%0.28716%0.161SC..SBendtrans-81.7-30.9-178.6-63.8-171.6-176.9-148.90.5113.1M414 D415 Q416 A417 G445 S449 F469M414-R475 PolarHBondContact O-NH1 3.03Å; D415-R475 WeakPolarHBondContact O-CB 3Å; D415-R475 WeakPolarHBondContact O-CG 3.34Å; Q416-R475 CarbonylContact C-O 3.59Å; Q416-R475 VanDerWaalsContact CA-O 3.24Å; Q416-R475 WeakPolarHBondContact CA-O 3.21Å; A417-R475 PolarHBondContact N-O 2.81Å; G445-R475 PolarHBondContact O-NH2 3.3Å; S449-R475 PolarHBondContact O-N 3.45Å; S449-R475 WeakPolarHBondContact OG-CG 3.23Å; S449-R475 PolarHBondContact OG-N 3.38Å; F469-R475 WeakPolarHBondContact CE2-O 3.5Å
476F97.6Very high88.3Confident0 Ų032 Ų320%016%0.164CC..EExtended strand (participates in β ladder)trans-122.3134.1-171.6-53-52.9000113.9I409 M414 A417 I419 F434 Q447 F448 S449 C450 V451I409-F476 HydrophobicContact CB-CZ 4.2Å; I409-F476 HydrophobicContact CD1-CD2 4.15Å; I409-F476 HydrophobicContact CD1-CE1 4.39Å; I409-F476 HydrophobicContact CD1-CE2 3.61Å; I409-F476 HydrophobicContact CD1-CZ 3.8Å; I409-F476 HydrophobicContact CG1-CE1 4.15Å; I409-F476 HydrophobicContact CG1-CE2 4.02Å; I409-F476 HydrophobicContact CG1-CZ 3.66Å; I409-F476 HydrophobicContact CG2-CE2 3.83Å; I409-F476 HydrophobicContact CG2-CZ 3.52Å; M414-F476 HydrophobicContact CB-CE1 3.87Å; M414-F476 HydrophobicContact CB-CZ 4.12Å; A417-F476 HydrophobicContact CB-CD1 3.6Å; A417-F476 HydrophobicContact CB-CE1 3.75Å; A417-F476 WeakPolarHBondContact O-CA 3.23Å; I419-F476 HydrophobicContact CD1-CB 4.03Å; I419-F476 HydrophobicContact CD1-CD1 4.3Å; I419-F476 HydrophobicContact CD1-CG 4.07Å; F434-F476 HydrophobicContact CD2-CD2 4.25Å; F434-F476 AromaticContact CE2-CD2 3.89Å; F434-F476 HydrophobicContact CE2-CD2 3.89Å; F434-F476 HydrophobicContact CE2-CG 4.45Å; Q447-F476 WeakPolarHBondContact O-CE2 3.36Å; F448-F476 HydrophobicContact CD1-CE2 4.46Å; S449-F476 PolarHBondContact O-N 3.21Å; C450-F476 CarbonylContact C-O 3.52Å; C450-F476 WeakPolarHBondContact CA-O 3.45Å; C450-F476 HydrophobicContact CB-CB 3.84Å; V451-F476 PolarHBondContact N-O 2.63Å
477L96.7Very high87.6Confident0 Ų031 Ų310%016%0.159CC..EExtended strand (participates in β ladder)trans-107.3111.3168.4-177.365000108.6A417 I418 I419 V451 L453 L466 F469 I487 I489A417-L477 PolarHBondContact O-N 2.87Å; A417-L477 VanDerWaalsContact O-N 3.08Å; I418-L477 WeakPolarHBondContact CA-O 3.3Å; I419-L477 PolarHBondContact N-O 3.28Å; V451-L477 HydrophobicContact CG2-CD1 3.79Å; L453-L477 HydrophobicContact CB-CD1 3.82Å; L453-L477 HydrophobicContact CB-CG 4.49Å; L453-L477 HydrophobicContact CD2-CD2 4.41Å; L466-L477 HydrophobicContact CD1-CD2 4.33Å; F469-L477 HydrophobicContact CB-CB 4.44Å; F469-L477 HydrophobicContact CB-CD1 4.49Å; F469-L477 HydrophobicContact CD1-CB 4.16Å; F469-L477 HydrophobicContact CD1-CD2 4.15Å; F469-L477 HydrophobicContact CD2-CB 3.59Å; F469-L477 HydrophobicContact CE1-CB 4.3Å; F469-L477 HydrophobicContact CE1-CD2 4.43Å; F469-L477 HydrophobicContact CE2-CB 3.73Å; F469-L477 HydrophobicContact CG-CB 3.79Å; F469-L477 HydrophobicContact CG-CD2 4.41Å; F469-L477 HydrophobicContact CZ-CB 4.07Å; L477-I487 HydrophobicContact CD2-CD1 3.99Å; L477-I489 HydrophobicContact CD2-CD1 3.87Å
478I97.8Very high86.8Confident0 Ų031.4 Ų31.40%016%0.163CC..EExtended strand (participates in β ladder)trans-95123.4178.4-55.4167.3000108.4I419 C427 L430 E431 F434 C450 V451 C452 L453I419-I478 HydrophobicContact CB-CG1 4.26Å; I419-I478 HydrophobicContact CD1-CG1 4.39Å; I419-I478 CarbonylContact O-C 3.58Å; I419-I478 WeakPolarHBondContact O-CA 3.33Å; C427-I478 HydrophobicContact CB-CG2 3.81Å; L430-I478 HydrophobicContact CB-CD1 4.27Å; L430-I478 HydrophobicContact CD2-CD1 4.19Å; L430-I478 HydrophobicContact CD2-CG1 4.36Å; L430-I478 HydrophobicContact CD2-CG2 4.16Å; L430-I478 HydrophobicContact CG-CD1 4.03Å; E431-I478 HydrophobicContact CB-CD1 4.06Å; F434-I478 HydrophobicContact CD2-CD1 4.15Å; F434-I478 HydrophobicContact CE2-CD1 4.26Å; C450-I478 HydrophobicContact CB-CD1 4.08Å; V451-I478 PolarHBondContact O-N 2.85Å; C452-I478 CarbonylContact C-O 3.54Å; C452-I478 VanDerWaalsContact CA-O 3.3Å; C452-I478 WeakPolarHBondContact CA-O 3.49Å; L453-I478 PolarHBondContact N-O 3.45Å
479C95.6Very high86Confident0 Ų029.9 Ų29.90%016%0.159CC..EExtended strand (participates in β ladder)trans-149.5161.2-172.358.60000114.8I418 I419 F420 C421 C427 L453 A484I418-C479 WeakPolarHBondContact CG2-SG 3.41Å; I419-C479 PolarHBondContact O-N 2.75Å; F420-C479 WeakPolarHBondContact CA-O 3.39Å; C421-C479 PolarHBondContact N-O 3.47Å; C427-C479 VanDerWaalsContact SG-C 3.54Å; L453-C479 HydrophobicContact CB-CB 4.14Å; L453-C479 VanDerWaalsContact O-CA 3.28Å; L453-C479 WeakPolarHBondContact O-CA 3.17Å; L453-C479 VanDerWaalsContact O-CB 3.26Å; L453-C479 WeakPolarHBondContact O-CB 3.36Å; C479-A484 HydrophobicContact CB-CB 4.36Å
480T92.8Very high84.9Confident11 Ų1133.8 Ų33.87%0.06718%0.177CC..  trans-93.8157.5166.260.60000110.5K424 H454 V482 A483 A484K424-T480 HydrophobicContact CG-CG2 4.28Å; H454-T480 HydrophobicContact CB-CG2 4Å; T480-V482 VanDerWaalsContact C-N 3.31Å; T480-V482 PolarHBondContact O-N 3.4Å; T480-A483 PolarHBondContact O-N 2.92Å; T480-A484 PolarHBondContact O-N 2.89Å; T480-A484 VanDerWaalsContact O-N 3.17Å
481D86.6Confident84.2Confident24 Ų2431 Ų3113%0.12817%0.172CC..Hα-helixtrans-47.7-49.9177.5-66-64000113.4A483 A484 R485 R510D481-A483 PolarHBondContact O-N 3.22Å; D481-A483 VanDerWaalsContact O-N 3.14Å; D481-A484 PolarHBondContact O-N 3.01Å; D481-R485 WeakPolarHBondContact O-CG 3.42Å; D481-R485 PolarHBondContact O-N 2.81Å; D481-R510 IonicContact OD1-CZ 2.81Å; D481-R510 IonicContact OD1-NE 3.98Å; D481-R510 PolarHBondContact OD1-NE 3.17Å; D481-R510 IonicContact OD1-NH2 2.81Å; D481-R510 PolarHBondContact OD1-NH2 2.99Å; D481-R510 IonicContact OD2-CZ 3.24Å; D481-R510 IonicContact OD2-NE 3.97Å; D481-R510 IonicContact OD2-NH2 2.71Å; D481-R510 PolarHBondContact OD2-NH2 2.96Å
482V75.8Confident84.1Confident71 Ų7124.4 Ų24.443%0.4314%0.144SC..Hα-helixtrans-56.6-36.1-177.3178.20000112.5T480T480-V482 VanDerWaalsContact C-N 3.31Å; T480-V482 PolarHBondContact O-N 3.4Å
483A74.3Confident84.1Confident4 Ų422.6 Ų22.63%0.03312%0.124CC..Hα-helixtrans-88.1-18.2-176.200000112.9L453 T480 D481 I487L453-A483 HydrophobicContact CD2-CB 4.44Å; L453-A483 VanDerWaalsContact CD2-O 3.3Å; L453-A483 WeakPolarHBondContact CD2-O 3.33Å; L453-A483 HydrophobicContact CG-CB 4.17Å; L453-A483 WeakPolarHBondContact O-CB 3.41Å; T480-A483 PolarHBondContact O-N 2.92Å; D481-A483 PolarHBondContact O-N 3.22Å; D481-A483 VanDerWaalsContact O-N 3.14Å; A483-I487 VanDerWaalsContact O-CG2 3.31Å; A483-I487 WeakPolarHBondContact O-CG2 3.11Å
484A73Confident84.1Confident2 Ų221.4 Ų21.42%0.01712%0.116CC..Hα-helixtrans-96.2-18.217900000113.7F420 C479 T480 D481 I487 R513F420-A484 HydrophobicContact CD1-CB 4.46Å; F420-A484 HydrophobicContact CE1-CB 3.42Å; F420-A484 VanDerWaalsContact CE1-CB 3.42Å; F420-A484 HydrophobicContact CZ-CB 3.97Å; C479-A484 HydrophobicContact CB-CB 4.36Å; T480-A484 PolarHBondContact O-N 2.89Å; T480-A484 VanDerWaalsContact O-N 3.17Å; D481-A484 PolarHBondContact O-N 3.01Å; A484-I487 HydrophobicContact CB-CD1 4.38Å; A484-I487 WeakPolarHBondContact O-CG1 3.38Å; A484-I487 PolarHBondContact O-N 3.18Å; A484-R513 PolarHBondContact O-NH2 3.43Å
485R75.1Confident84.1Confident18 Ų1821.4 Ų21.47%0.06812%0.116CC..THydrogen-bonded Turntrans-60.6134.2170.5-78.8-177.6-172161.4-8.5110.4E279 S285 D481 I487 E503 N506E279-R485 WeakPolarHBondContact OE2-CB 3.41Å; S285-R485 PolarHBondContact OG-NH1 3.13Å; S285-R485 PolarHBondContact OG-NH2 3.19Å; D481-R485 WeakPolarHBondContact O-CG 3.42Å; D481-R485 PolarHBondContact O-N 2.81Å; R485-I487 PolarHBondContact O-N 2.75Å; R485-E503 IonicContact NH2-OE2 3.29Å; R485-N506 PolarHBondContact NE-OD1 3.04Å; R485-N506 VanDerWaalsContact NH2-CG 3.27Å; R485-N506 PolarHBondContact NH2-ND2 3.11Å; R485-N506 VanDerWaalsContact NH2-ND2 3.11Å; R485-N506 PolarHBondContact NH2-OD1 2.92Å
486G65.7Low84.2Confident8 Ų817.8 Ų17.88%0.08210%0.102CC..THydrogen-bonded Turntrans69.41.2-179.200000118.1L206 Q209 E279 D488L206-G486 WeakPolarHBondContact CD1-O 3.46Å; Q209-G486 PolarHBondContact OE1-O 3.17Å; E279-G486 WeakPolarHBondContact OE1-CA 3.38Å; E279-G486 PolarHBondContact OE1-N 3.08Å; E279-G486 PolarHBondContact OE2-N 3.2Å; G486-D488 PolarHBondContact O-N 3.34Å
487I75.2Confident84.2Confident3 Ų317.8 Ų17.82%0.01510%0.102CC..  trans-73.2128.6175.474.8-175.9000109.8E205 L453 L466 L477 A483 A484 R485 I489 R513E205-I487 HydrophobicContact CB-CG2 4.46Å; L453-I487 HydrophobicContact CD2-CD1 4.37Å; L453-I487 HydrophobicContact CD2-CG2 4.23Å; L466-I487 HydrophobicContact CD1-CB 4.47Å; L466-I487 HydrophobicContact CD1-CD1 4.34Å; L477-I487 HydrophobicContact CD2-CD1 3.99Å; A483-I487 VanDerWaalsContact O-CG2 3.31Å; A483-I487 WeakPolarHBondContact O-CG2 3.11Å; A484-I487 HydrophobicContact CB-CD1 4.38Å; A484-I487 WeakPolarHBondContact O-CG1 3.38Å; A484-I487 PolarHBondContact O-N 3.18Å; R485-I487 PolarHBondContact O-N 2.75Å; I487-I489 HydrophobicContact CD1-CB 4.29Å; I487-I489 HydrophobicContact CD1-CD1 3.9Å; I487-I489 HydrophobicContact CD1-CG1 4.28Å; I487-I489 HydrophobicContact CG1-CB 4.15Å; I487-I489 HydrophobicContact CG1-CD1 4.39Å; I487-I489 HydrophobicContact CG1-CG1 4.24Å; I487-I489 PolarHBondContact O-N 2.86Å; I487-R513 PolarHBondContact O-NH1 3.16Å
488D74.6Confident84.3Confident83 Ų8318.4 Ų18.444%0.44411%0.106SC..  trans-73.774.9169.8179.530.3000111Q209 K470 G486 H490Q209-D488 VanDerWaalsContact OE1-CB 3.25Å; K470-D488 WeakPolarHBondContact CE-O 3.27Å; K470-D488 PolarHBondContact NZ-O 3.19Å; G486-D488 PolarHBondContact O-N 3.34Å; D488-H490 IonicContact OD1-CD2 3.42Å
489I76.3Confident84.2Confident13 Ų1318.8 Ų18.87%0.06711%0.108CC..  trans-136.8106.3169.5-61.8-178.3000106.2I418 L466 F469 K470 L477 I487 V492I418-I489 HydrophobicContact CD1-CG2 4.04Å; L466-I489 HydrophobicContact CD1-CD1 3.25Å; L466-I489 HydrophobicContact CD1-CG1 4.16Å; L466-I489 HydrophobicContact CG-CD1 4.27Å; F469-I489 HydrophobicContact CD1-CD1 3.62Å; F469-I489 HydrophobicContact CD1-CG2 4.37Å; F469-I489 HydrophobicContact CE1-CD1 3.92Å; F469-I489 HydrophobicContact CE1-CG2 3.67Å; K470-I489 HydrophobicContact CG-CD1 4.2Å; K470-I489 HydrophobicContact CG-CG1 4.18Å; L477-I489 HydrophobicContact CD2-CD1 3.87Å; I487-I489 HydrophobicContact CD1-CB 4.29Å; I487-I489 HydrophobicContact CD1-CD1 3.9Å; I487-I489 HydrophobicContact CD1-CG1 4.28Å; I487-I489 HydrophobicContact CG1-CB 4.15Å; I487-I489 HydrophobicContact CG1-CD1 4.39Å; I487-I489 HydrophobicContact CG1-CG1 4.24Å; I487-I489 PolarHBondContact O-N 2.86Å; I489-V492 HydrophobicContact CG2-CG2 3.55Å
490H71.1Confident84.2Confident82 Ų8218.8 Ų18.838%0.3811%0.109SC..  trans-132.3153.5-179.9-60.5-68.2000110.6D488 R513D488-H490 IonicContact OD1-CD2 3.42Å; H490-R513 PolarHBondContact CE1-NH1 3.38Å
491G75.1Confident84.2Confident27 Ų2718.3 Ų18.328%0.27811%0.106SC..  trans77.326.7177.500000113.5R513G491-R513 PolarHBondContact N-O 3.26Å
492V88.6Confident84.4Confident3 Ų320.8 Ų20.82%0.01812%0.119CC..BIsolated β-bridgetrans-69.9140.3171.8-174.40000108.7Q416 I418 F469 I489 Y494 R513 V514Q416-V492 HydrophobicContact CB-CG1 4.38Å; Q416-V492 HydrophobicContact CG-CG1 4.13Å; Q416-V492 WeakPolarHBondContact O-CG1 3.44Å; I418-V492 HydrophobicContact CD1-CG2 4.12Å; I418-V492 HydrophobicContact CG1-CG1 4.45Å; I418-V492 HydrophobicContact CG1-CG2 4.16Å; F469-V492 HydrophobicContact CE1-CG2 4.33Å; F469-V492 HydrophobicContact CZ-CG1 4.35Å; F469-V492 HydrophobicContact CZ-CG2 4.29Å; I489-V492 HydrophobicContact CG2-CG2 3.55Å; V492-Y494 VanDerWaalsContact C-N 3.33Å; V492-Y494 WeakPolarHBondContact CG1-O 3.42Å; V492-Y494 PolarHBondContact O-N 3.12Å; V492-R513 PolarHBondContact N-O 2.86Å; V492-V514 VanDerWaalsContact O-CA 3.23Å; V492-V514 WeakPolarHBondContact O-CA 3.26Å; V492-V514 VanDerWaalsContact O-CB 3.23Å; V492-V514 WeakPolarHBondContact O-CB 3.5Å; V492-V514 WeakPolarHBondContact O-CG1 3.24Å
493P89.2Confident84.8Confident10 Ų1021 Ų217%0.06512%0.115CC..SBendtrans-64.4-34.5-179.3-27.237.8000114.2G521 L522P493-G521 WeakPolarHBondContact O-CA 3.35Å; P493-L522 PolarHBondContact O-N 3.28Å
494Y93.6Very high85.4Confident14 Ų1423.9 Ų23.96%0.05513%0.127CC..EExtended strand (participates in β ladder)trans-133.4146.3-172-54.2-79.8000113.3H412 M414 Q416 A417 I418 V492 V514 L522 Y598H412-Y494 HydrophobicContact CB-CE1 4.07Å; H412-Y494 PolarHBondContact O-OH 3.41Å; M414-Y494 HydrophobicContact CB-CD2 3.78Å; M414-Y494 HydrophobicContact CB-CE2 4.14Å; M414-Y494 HydrophobicContact CB-CG 4.26Å; M414-Y494 HydrophobicContact CE-CD1 3.86Å; M414-Y494 HydrophobicContact CE-CG 4.04Å; M414-Y494 HydrophobicContact CG-CD1 4Å; M414-Y494 HydrophobicContact CG-CD2 3.65Å; M414-Y494 HydrophobicContact CG-CE1 4.32Å; M414-Y494 HydrophobicContact CG-CE2 4.04Å; M414-Y494 HydrophobicContact CG-CG 3.67Å; M414-Y494 HydrophobicContact SD-CD1 4.31Å; M414-Y494 HydrophobicContact SD-CD2 4.37Å; M414-Y494 HydrophobicContact SD-CG 3.9Å; Q416-Y494 WeakPolarHBondContact O-CD2 3.49Å; Q416-Y494 PolarHBondContact O-N 3.01Å; A417-Y494 WeakPolarHBondContact CA-O 3.29Å; A417-Y494 WeakPolarHBondContact CB-O 3.39Å; I418-Y494 PolarHBondContact N-O 3.21Å; I418-Y494 VanDerWaalsContact N-O 3.14Å; V492-Y494 VanDerWaalsContact C-N 3.33Å; V492-Y494 WeakPolarHBondContact CG1-O 3.42Å; V492-Y494 PolarHBondContact O-N 3.12Å; Y494-V514 VanDerWaalsContact C-CG1 3.48Å; Y494-L522 CarbonylContact C-O 3.52Å; Y494-L522 VanDerWaalsContact CA-O 3.28Å; Y494-L522 WeakPolarHBondContact CA-O 3.36Å; Y494-L522 HydrophobicContact CD1-CB 3.9Å; Y494-L522 HydrophobicContact CD1-CD2 4.22Å; Y494-L522 HydrophobicContact CD1-CG 4.47Å; Y494-L522 HydrophobicContact CE1-CB 4.22Å; Y494-L522 HydrophobicContact CE1-CD2 4.24Å; Y494-Y598 HydrophobicContact CE1-CD2 4.41Å; Y494-Y598 HydrophobicContact CE1-CG 4.24Å; Y494-Y598 PolarHBondContact OH-O 3.47Å
495V96Very high85.8Confident0 Ų026.1 Ų26.10%014%0.137CC..EExtended strand (participates in β ladder)trans-129.1138.8165.9157.10000108.9I418 F420 R513 V514 L522 A523 I524I418-V495 HydrophobicContact CB-CG2 4.21Å; I418-V495 CarbonylContact O-C 3.55Å; I418-V495 VanDerWaalsContact O-CA 3.3Å; I418-V495 WeakPolarHBondContact O-CA 3.32Å; F420-V495 HydrophobicContact CD2-CG1 4.01Å; F420-V495 HydrophobicContact CE2-CG1 4.17Å; F420-V495 HydrophobicContact CE2-CG2 4.35Å; V495-R513 HydrophobicContact CG2-CB 4.02Å; V495-V514 HydrophobicContact CB-CG1 3.73Å; V495-V514 HydrophobicContact CG2-CG1 3.37Å; V495-L522 PolarHBondContact N-O 3.21Å; V495-A523 HydrophobicContact CB-CB 4.2Å; V495-A523 HydrophobicContact CG1-CB 4.31Å; V495-A523 CarbonylContact O-C 3.57Å; V495-A523 WeakPolarHBondContact O-CA 3.41Å; V495-I524 PolarHBondContact O-N 3.26Å
496I98.1Very high86.3Confident0 Ų025.7 Ų25.70%014%0.136CC..EExtended strand (participates in β ladder)trans-120.3119.3169.8-57.2175.9000108.4A408 I409 M414 I418 I419 F420 V498 I524A408-I496 HydrophobicContact CB-CD1 4.11Å; I409-I496 HydrophobicContact CD1-CD1 4.48Å; I409-I496 HydrophobicContact CG1-CD1 3.96Å; M414-I496 HydrophobicContact CE-CD1 4.02Å; M414-I496 HydrophobicContact CE-CG1 4.08Å; M414-I496 HydrophobicContact SD-CD1 3.8Å; M414-I496 HydrophobicContact SD-CG1 4.2Å; I418-I496 PolarHBondContact O-N 3.31Å; I419-I496 CarbonylContact C-O 3.48Å; I419-I496 WeakPolarHBondContact CA-O 3.46Å; I419-I496 HydrophobicContact CD1-CD1 4.43Å; I419-I496 HydrophobicContact CG1-CB 4.28Å; I419-I496 HydrophobicContact CG1-CD1 4.4Å; I419-I496 HydrophobicContact CG2-CB 4.22Å; I419-I496 HydrophobicContact CG2-CG2 4.45Å; F420-I496 PolarHBondContact N-O 2.82Å; I496-V498 HydrophobicContact CG2-CG2 4.1Å; I496-I524 CarbonylContact C-O 3.59Å; I496-I524 WeakPolarHBondContact CA-O 3.38Å
497N98.2Very high87.5Confident0 Ų025.3 Ų25.30%013%0.132CC..EExtended strand (participates in β ladder)trans-91.5100.5166.9-59-50.2000108.1T499 R510 I524 S525 L526N497-T499 VanDerWaalsContact C-N 3.27Å; N497-R510 WeakPolarHBondContact OD1-CD 3.45Å; N497-I524 PolarHBondContact N-O 2.95Å; N497-S525 PolarHBondContact ND2-OG 3.41Å; N497-L526 PolarHBondContact O-N 3.15Å
498V98.1Very high88Confident14 Ų1425.7 Ų25.79%0.08514%0.135CC..SBendtrans-69.5-33.3177.31790000110.7K401 A405 I419 F420 L430 I496K401-V498 HydrophobicContact CB-CG1 4.11Å; K401-V498 VanDerWaalsContact CD-O 3.25Å; K401-V498 WeakPolarHBondContact CD-O 3.45Å; K401-V498 WeakPolarHBondContact CE-O 3.44Å; A405-V498 HydrophobicContact CB-CG2 4.46Å; I419-V498 HydrophobicContact CG2-CG2 3.46Å; I419-V498 VanDerWaalsContact CG2-CG2 3.46Å; F420-V498 WeakPolarHBondContact O-CB 3.45Å; F420-V498 PolarHBondContact O-N 3.05Å; L430-V498 HydrophobicContact CD2-CG2 4.13Å; I496-V498 HydrophobicContact CG2-CG2 4.1Å
499T95.1Very high88.4Confident7 Ų723.8 Ų23.84%0.04312%0.123CC..SBendtrans-131.5139.3173.6-41.80000107.3R422 N497 R510 Y561 E563R422-T499 HydrophobicContact CB-CG2 3.75Å; R422-T499 HydrophobicContact CG-CG2 4.5Å; N497-T499 VanDerWaalsContact C-N 3.27Å; T499-R510 PolarHBondContact O-NH1 3.08Å; T499-Y561 HydrophobicContact CG2-CD1 4.42Å; T499-Y561 HydrophobicContact CG2-CE1 3.87Å; T499-E563 WeakPolarHBondContact CA-OE1 3.29Å; T499-E563 WeakPolarHBondContact CG2-OE1 3.2Å
500L96.2Very high89.1Confident1 Ų123.2 Ų23.21%0.00512%0.12CC..  trans-62.5152.8171.2-72.8-176.4000110.8Y507 V527 Y561 E563 L566 L567 I570L500-Y507 HydrophobicContact CD2-CD2 4.22Å; L500-Y507 HydrophobicContact CD2-CE2 4.13Å; L500-V527 HydrophobicContact CD1-CG1 4.32Å; L500-V527 HydrophobicContact CD1-CG2 3.82Å; L500-V527 HydrophobicContact CD2-CG2 4.26Å; L500-V527 HydrophobicContact CG-CG2 4.04Å; L500-Y561 PolarHBondContact O-OH 3.43Å; L500-E563 HydrophobicContact CB-CG 4.39Å; L500-E563 HydrophobicContact CD1-CB 4.19Å; L500-E563 WeakPolarHBondContact CD1-O 3.48Å; L500-E563 PolarHBondContact N-OE1 2.93Å; L500-L566 HydrophobicContact CD1-CB 4.26Å; L500-L567 HydrophobicContact CD1-CB 4Å; L500-I570 HydrophobicContact CD1-CD1 4.33Å; L500-I570 HydrophobicContact CD2-CD1 4.3Å
501P93.1Very high90Very high1 Ų119.4 Ų19.41%0.00610%0.102CC..  trans-72.2153174.827.2-30.2000112E503 N506 Y507 Y561P501-E503 PolarHBondContact O-N 2.89Å; P501-N506 HydrophobicContact CB-CB 3.65Å; P501-N506 HydrophobicContact CG-CB 4.18Å; P501-Y507 HydrophobicContact CG-CD2 4.49Å; P501-Y561 PolarHBondContact O-OH 2.97Å
502D89.3Confident90.5Very high76 Ų7618.9 Ų18.941%0.40610%0.097SC..SBendtrans-64.7-23.1175.6-69.3-10.2000112.9R422 Y561R422-D502 IonicContact CZ-OD1 2.59Å; R422-D502 IonicContact CZ-OD2 2.68Å; R422-D502 IonicContact NE-OD1 3.57Å; R422-D502 PolarHBondContact NE-OD1 2.92Å; R422-D502 IonicContact NE-OD2 2.88Å; R422-D502 PolarHBondContact NE-OD2 3.4Å; R422-D502 IonicContact NH2-OD1 3.98Å; R422-D502 IonicContact NH2-OD2 3.51Å; R422-D502 PolarHBondContact NH2-OD2 3.41Å; D502-Y561 PolarHBondContact N-OH 3.23Å; D502-Y561 WeakPolarHBondContact OD1-CE2 3.26Å; D502-Y561 PolarHBondContact OD1-OH 2.94Å
503E85.1Confident90.4Very high76 Ų7619.7 Ų19.736%0.35510%0.1SC..SBendtrans-127.5134.3-178.8-57.6167.8165.400109.6R485 P501 Q505 N506R485-E503 IonicContact NH2-OE2 3.29Å; P501-E503 PolarHBondContact O-N 2.89Å; E503-Q505 VanDerWaalsContact C-N 3.27Å; E503-Q505 PolarHBondContact O-N 3.1Å; E503-N506 WeakPolarHBondContact O-CB 3.15Å; E503-N506 PolarHBondContact O-N 2.86Å; E503-N506 VanDerWaalsContact O-N 3.08Å; E503-N506 PolarHBondContact OE2-ND2 3.26Å
504K86.5Confident90.1Very high63 Ų6319.3 Ų19.327%0.27410%0.097SC..Hα-helixtrans-60.2-31.8-178.464.5-162-162.8170.70114.2N506 Y507 I570 H573K504-N506 VanDerWaalsContact C-N 3.26Å; K504-N506 PolarHBondContact O-N 2.86Å; K504-Y507 WeakPolarHBondContact O-CB 3.42Å; K504-Y507 PolarHBondContact O-N 3.48Å; K504-I570 HydrophobicContact CB-CG1 3.87Å; K504-H573 HydrophobicContact CB-CB 4.46Å; K504-H573 HydrophobicContact CD-CB 3.74Å; K504-H573 HydrophobicContact CG-CB 4.2Å
505Q81.3Confident88.7Confident50 Ų5018.9 Ų18.923%0.23410%0.097CC..Hα-helixtrans-61.5-36.5176.4-65.177.89.900111.6T317 E503 Y507 V508 H509T317-Q505 HydrophobicContact CG2-CB 4Å; T317-Q505 HydrophobicContact CG2-CG 3.73Å; E503-Q505 VanDerWaalsContact C-N 3.27Å; E503-Q505 PolarHBondContact O-N 3.1Å; Q505-Y507 PolarHBondContact O-N 2.9Å; Q505-V508 PolarHBondContact O-N 2.81Å; Q505-H509 PolarHBondContact O-N 2.99Å
506N86.2Confident87.3Confident8 Ų825.4 Ų25.44%0.04312%0.122CC..Hα-helixtrans-66.9-27.6177.9-67-37.4000112R485 P501 E503 K504 V508 H509 R510R485-N506 PolarHBondContact NE-OD1 3.04Å; R485-N506 VanDerWaalsContact NH2-CG 3.27Å; R485-N506 PolarHBondContact NH2-ND2 3.11Å; R485-N506 VanDerWaalsContact NH2-ND2 3.11Å; R485-N506 PolarHBondContact NH2-OD1 2.92Å; P501-N506 HydrophobicContact CB-CB 3.65Å; P501-N506 HydrophobicContact CG-CB 4.18Å; E503-N506 WeakPolarHBondContact O-CB 3.15Å; E503-N506 PolarHBondContact O-N 2.86Å; E503-N506 VanDerWaalsContact O-N 3.08Å; E503-N506 PolarHBondContact OE2-ND2 3.26Å; K504-N506 VanDerWaalsContact C-N 3.26Å; K504-N506 PolarHBondContact O-N 2.86Å; N506-V508 VanDerWaalsContact C-N 3.33Å; N506-V508 PolarHBondContact O-N 3.36Å; N506-H509 WeakPolarHBondContact O-CB 3.48Å; N506-H509 PolarHBondContact O-N 3.24Å; N506-R510 VanDerWaalsContact O-CG 3.26Å; N506-R510 WeakPolarHBondContact O-CG 3.35Å; N506-R510 PolarHBondContact O-N 2.96Å
507Y90.8Very high85.2Confident0 Ų029.3 Ų29.30%015%0.154CC..Hα-helixtrans-59.5-47.3175.7-176.2-101.3000111H351 L500 P501 K504 Q505 H509 R510 I511 S525 I570 L574 I578H351-Y507 AromaticContact ND1-CE1 3.76Å; H351-Y507 PolarHBondContact ND1-OH 2.85Å; L500-Y507 HydrophobicContact CD2-CD2 4.22Å; L500-Y507 HydrophobicContact CD2-CE2 4.13Å; P501-Y507 HydrophobicContact CG-CD2 4.49Å; K504-Y507 WeakPolarHBondContact O-CB 3.42Å; K504-Y507 PolarHBondContact O-N 3.48Å; Q505-Y507 PolarHBondContact O-N 2.9Å; Y507-H509 VanDerWaalsContact C-N 3.29Å; Y507-H509 PolarHBondContact O-N 2.54Å; Y507-R510 PolarHBondContact O-N 2.91Å; Y507-R510 VanDerWaalsContact O-N 3.16Å; Y507-I511 HydrophobicContact CD1-CD1 4.16Å; Y507-I511 HydrophobicContact CD1-CG2 4.47Å; Y507-I511 HydrophobicContact CE1-CD1 3.82Å; Y507-I511 HydrophobicContact CE1-CG2 4.1Å; Y507-I511 HydrophobicContact CE2-CG2 4.17Å; Y507-I511 PolarHBondContact O-N 3.28Å; Y507-S525 WeakPolarHBondContact CE2-OG 3.46Å; Y507-I570 HydrophobicContact CD1-CG2 3.4Å; Y507-I570 HydrophobicContact CD2-CD1 3.85Å; Y507-I570 HydrophobicContact CD2-CG2 4.42Å; Y507-I570 HydrophobicContact CE1-CG2 3.68Å; Y507-I570 HydrophobicContact CG-CD1 3.87Å; Y507-I570 HydrophobicContact CG-CG1 4.24Å; Y507-I570 HydrophobicContact CG-CG2 3.8Å; Y507-L574 HydrophobicContact CD1-CD1 4.09Å; Y507-L574 HydrophobicContact CE1-CD1 3.93Å; Y507-I578 HydrophobicContact CE1-CD1 4.01Å
508V85.8Confident83.3Confident11 Ų1134.1 Ų34.17%0.06718%0.177CC..Hα-helixtrans-59.8-41.3177-1730000110.8D343 Q505 N506 G512 L574D343-V508 HydrophobicContact CB-CG2 4.42Å; Q505-V508 PolarHBondContact O-N 2.81Å; N506-V508 VanDerWaalsContact C-N 3.33Å; N506-V508 PolarHBondContact O-N 3.36Å; V508-G512 PolarHBondContact O-N 3.47Å; V508-L574 HydrophobicContact CG2-CD2 3.91Å
509H83.6Confident81.8Confident43 Ų4338.3 Ų38.320%0.19919%0.191CC..Hα-helixtrans-65.5-37.6176.3-64.7159.4000114D281 A316 Q505 N506 Y507D281-H509 IonicContact OD2-CE1 2.67Å; D281-H509 PolarHBondContact OD2-CE1 2.7Å; D281-H509 VanDerWaalsContact OD2-CE1 3.26Å; A316-H509 WeakPolarHBondContact CB-NE2 3.33Å; Q505-H509 PolarHBondContact O-N 2.99Å; N506-H509 WeakPolarHBondContact O-CB 3.48Å; N506-H509 PolarHBondContact O-N 3.24Å; Y507-H509 VanDerWaalsContact C-N 3.29Å; Y507-H509 PolarHBondContact O-N 2.54Å
510R90.3Very high81Confident2 Ų239.6 Ų39.61%0.00820%0.197CC..Hα-helixtrans-67.2-51.8178-70.4-176.8-174.8-169.82.6110.9F420 D481 N497 T499 N506 Y507 G512 R513F420-R510 HydrophobicContact CD1-CG 3.75Å; F420-R510 HydrophobicContact CD2-CB 3.89Å; F420-R510 HydrophobicContact CD2-CG 3.79Å; F420-R510 HydrophobicContact CE1-CG 3.74Å; F420-R510 HydrophobicContact CE2-CB 3.72Å; F420-R510 HydrophobicContact CE2-CG 3.8Å; F420-R510 HydrophobicContact CG-CB 4.38Å; F420-R510 HydrophobicContact CG-CG 3.77Å; F420-R510 HydrophobicContact CZ-CB 4.06Å; F420-R510 HydrophobicContact CZ-CG 3.78Å; D481-R510 IonicContact OD1-CZ 2.81Å; D481-R510 IonicContact OD1-NE 3.98Å; D481-R510 PolarHBondContact OD1-NE 3.17Å; D481-R510 IonicContact OD1-NH2 2.81Å; D481-R510 PolarHBondContact OD1-NH2 2.99Å; D481-R510 IonicContact OD2-CZ 3.24Å; D481-R510 IonicContact OD2-NE 3.97Å; D481-R510 IonicContact OD2-NH2 2.71Å; D481-R510 PolarHBondContact OD2-NH2 2.96Å; N497-R510 WeakPolarHBondContact OD1-CD 3.45Å; T499-R510 PolarHBondContact O-NH1 3.08Å; N506-R510 VanDerWaalsContact O-CG 3.26Å; N506-R510 WeakPolarHBondContact O-CG 3.35Å; N506-R510 PolarHBondContact O-N 2.96Å; Y507-R510 PolarHBondContact O-N 2.91Å; Y507-R510 VanDerWaalsContact O-N 3.16Å; R510-G512 VanDerWaalsContact C-N 3.3Å; R510-G512 PolarHBondContact O-N 3.07Å; R510-R513 WeakPolarHBondContact O-CB 3.3Å; R510-R513 VanDerWaalsContact O-CG 3.26Å; R510-R513 WeakPolarHBondContact O-CG 3.28Å; R510-R513 PolarHBondContact O-N 3.26Å
511I89.6Confident80.6Confident1 Ų139.5 Ų39.51%0.00520%0.197CC..Hα-helixtrans-70.9-28-178.772.3177.1000111.7V345 V349 Y507 R513 V514 A523V345-I511 HydrophobicContact CB-CD1 4.46Å; V345-I511 HydrophobicContact CG1-CD1 3.89Å; V345-I511 HydrophobicContact CG2-CD1 3.82Å; V349-I511 HydrophobicContact CG1-CB 4.07Å; V349-I511 HydrophobicContact CG1-CD1 4.31Å; V349-I511 HydrophobicContact CG1-CG1 4.3Å; Y507-I511 HydrophobicContact CD1-CD1 4.16Å; Y507-I511 HydrophobicContact CD1-CG2 4.47Å; Y507-I511 HydrophobicContact CE1-CD1 3.82Å; Y507-I511 HydrophobicContact CE1-CG2 4.1Å; Y507-I511 HydrophobicContact CE2-CG2 4.17Å; Y507-I511 PolarHBondContact O-N 3.28Å; I511-R513 PolarHBondContact O-N 2.68Å; I511-V514 VanDerWaalsContact O-CG2 3.29Å; I511-V514 WeakPolarHBondContact O-CG2 3.3Å; I511-V514 PolarHBondContact O-N 2.72Å; I511-A523 HydrophobicContact CB-CB 3.97Å; I511-A523 HydrophobicContact CG2-CB 3.63Å
512G85.5Confident80.5Confident17 Ų1739.5 Ų39.518%0.17520%0.196CC..THydrogen-bonded Turntrans-65.1-2.517400000115.2V508 R510 V514V508-G512 PolarHBondContact O-N 3.47Å; R510-G512 VanDerWaalsContact C-N 3.3Å; R510-G512 PolarHBondContact O-N 3.07Å; G512-V514 VanDerWaalsContact C-N 3.34Å
513R86.9Confident80.8Confident20 Ų2035.9 Ų35.98%0.07518%0.177CC..THydrogen-bonded Turntrans-76.8-21.9169.8-58.2-64.8162.6-179.8-0.5112.8I418 F420 A484 I487 H490 G491 V492 V495 R510 I511I418-R513 HydrophobicContact CD1-CB 3.91Å; I418-R513 HydrophobicContact CD1-CG 4.07Å; F420-R513 HydrophobicContact CE2-CG 4.46Å; F420-R513 HydrophobicContact CZ-CG 4.24Å; A484-R513 PolarHBondContact O-NH2 3.43Å; I487-R513 PolarHBondContact O-NH1 3.16Å; H490-R513 PolarHBondContact CE1-NH1 3.38Å; G491-R513 PolarHBondContact N-O 3.26Å; V492-R513 PolarHBondContact N-O 2.86Å; V495-R513 HydrophobicContact CG2-CB 4.02Å; R510-R513 WeakPolarHBondContact O-CB 3.3Å; R510-R513 VanDerWaalsContact O-CG 3.26Å; R510-R513 WeakPolarHBondContact O-CG 3.28Å; R510-R513 PolarHBondContact O-N 3.26Å; I511-R513 PolarHBondContact O-N 2.68Å
514V84.1Confident81.4Confident1 Ų132.2 Ų32.21%0.00616%0.16CC..BIsolated β-bridgetrans-97.2167.5172.3-470000111.4V349 V492 Y494 V495 I511 G512V349-V514 HydrophobicContact CB-CG2 4.32Å; V349-V514 HydrophobicContact CG1-CG2 3.75Å; V349-V514 HydrophobicContact CG2-CG2 4.04Å; V492-V514 VanDerWaalsContact O-CA 3.23Å; V492-V514 WeakPolarHBondContact O-CA 3.26Å; V492-V514 VanDerWaalsContact O-CB 3.23Å; V492-V514 WeakPolarHBondContact O-CB 3.5Å; V492-V514 WeakPolarHBondContact O-CG1 3.24Å; Y494-V514 VanDerWaalsContact C-CG1 3.48Å; V495-V514 HydrophobicContact CB-CG1 3.73Å; V495-V514 HydrophobicContact CG2-CG1 3.37Å; I511-V514 VanDerWaalsContact O-CG2 3.29Å; I511-V514 WeakPolarHBondContact O-CG2 3.3Å; I511-V514 PolarHBondContact O-N 2.72Å; G512-V514 VanDerWaalsContact C-N 3.34Å
515G63.9Low81.9Confident5 Ų529.2 Ų29.25%0.05215%0.147CC..  trans74.644.9164.900000116.5T348 R519T348-G515 VanDerWaalsContact CB-O 3.27Å; T348-G515 WeakPolarHBondContact CB-O 3.38Å; T348-G515 WeakPolarHBondContact O-CA 3.29Å; T348-G515 PolarHBondContact OG1-O 3.1Å; G515-R519 WeakPolarHBondContact CA-O 3.43Å
516R65.9Low82.7Confident137 Ų13726.9 Ų26.952%0.51714%0.136SC..  trans-119.2150.4171.6-62.1-157.2-174.4-158.9-2.4111.9
517A53.9Low83.3Confident83 Ų8326.5 Ų26.569%0.68613%0.134SC*.SBendtrans61.657-179.200000115R519A517-R519 PolarHBondContact O-N 2.62Å; A517-R519 VanDerWaalsContact O-N 3.16Å
518E57.6Low83.6Confident101 Ų10126.6 Ų26.647%0.47213%0.134SC..SBendtrans64.513.8172.8-51.5179.4156.700116.1H612E518-H612 IonicContact OE1-CD2 2.79Å; E518-H612 IonicContact OE1-CE1 3.24Å; E518-H612 IonicContact OE1-CG 3.74Å; E518-H612 IonicContact OE1-ND1 3.11Å; E518-H612 PolarHBondContact OE1-ND1 2.76Å; E518-H612 IonicContact OE1-NE2 2.96Å
519R68.1Low84.2Confident102 Ų10227.9 Ų27.939%0.38514%0.142SC..BIsolated β-bridgetrans-107129.5175.5-66.2173101.7162.44.3110.1G515 A517 G521 G599 K601G515-R519 WeakPolarHBondContact CA-O 3.43Å; A517-R519 PolarHBondContact O-N 2.62Å; A517-R519 VanDerWaalsContact O-N 3.16Å; R519-G521 PolarHBondContact O-N 2.78Å; R519-G599 PolarHBondContact NE-O 2.88Å; R519-G599 PolarHBondContact NH2-O 2.9Å; R519-K601 HydrophobicContact CG-CG 4.31Å
520M77.8Confident84.8Confident33 Ų3328.6 Ų28.616%0.16315%0.146CC..  trans-68.1126.2170.8-68.4-60.8-69.300109.8T348 H350 V596 Y598 G599T348-M520 WeakPolarHBondContact O-CA 3.44Å; H350-M520 HydrophobicContact CB-CE 4.37Å; M520-V596 HydrophobicContact CB-CG1 3.56Å; M520-V596 HydrophobicContact CG-CG1 3.7Å; M520-V596 HydrophobicContact CG-CG2 4.18Å; M520-Y598 HydrophobicContact CB-CD1 4.28Å; M520-G599 PolarHBondContact O-N 2.72Å
521G88.1Confident85.1Confident0 Ų034 Ų340%017%0.169CC..EExtended strand (participates in β ladder)trans-104.6148.3173.100000111.5T348 H350 P493 R519T348-G521 PolarHBondContact O-N 3.31Å; H350-G521 PolarHBondContact N-O 3.09Å; P493-G521 WeakPolarHBondContact O-CA 3.35Å; R519-G521 PolarHBondContact O-N 2.78Å
522L91.3Very high85.4Confident0 Ų034.3 Ų34.30%017%0.171CC..EExtended strand (participates in β ladder)trans-115.2122.3176.2175.665000110.8H350 V352 P493 Y494 V495 I524 V587 Y598H350-L522 HydrophobicContact CB-CD1 4.41Å; H350-L522 CarbonylContact O-C 3.56Å; H350-L522 VanDerWaalsContact O-CA 3.3Å; H350-L522 WeakPolarHBondContact O-CA 3.38Å; V352-L522 HydrophobicContact CG2-CD1 4.25Å; P493-L522 PolarHBondContact O-N 3.28Å; Y494-L522 CarbonylContact C-O 3.52Å; Y494-L522 VanDerWaalsContact CA-O 3.28Å; Y494-L522 WeakPolarHBondContact CA-O 3.36Å; Y494-L522 HydrophobicContact CD1-CB 3.9Å; Y494-L522 HydrophobicContact CD1-CD2 4.22Å; Y494-L522 HydrophobicContact CD1-CG 4.47Å; Y494-L522 HydrophobicContact CE1-CB 4.22Å; Y494-L522 HydrophobicContact CE1-CD2 4.24Å; V495-L522 PolarHBondContact N-O 3.21Å; L522-I524 HydrophobicContact CD1-CG1 4.32Å; L522-I524 HydrophobicContact CD2-CD1 3.96Å; L522-I524 HydrophobicContact CD2-CG1 4.08Å; L522-I524 HydrophobicContact CG-CD1 4.33Å; L522-I524 HydrophobicContact CG-CG1 3.91Å; L522-V587 HydrophobicContact CD1-CG1 4.34Å; L522-V587 HydrophobicContact CD1-CG2 4.32Å; L522-V587 HydrophobicContact CD2-CG2 4.17Å; L522-Y598 HydrophobicContact CB-CD1 3.73Å; L522-Y598 HydrophobicContact CB-CD2 4.26Å; L522-Y598 HydrophobicContact CB-CE1 3.99Å; L522-Y598 HydrophobicContact CB-CG 3.88Å; L522-Y598 HydrophobicContact CD1-CE1 4.46Å; L522-Y598 HydrophobicContact CD2-CD2 4Å; L522-Y598 HydrophobicContact CD2-CE2 3.97Å; L522-Y598 HydrophobicContact CD2-CG 4.46Å
523A94.6Very high85.9Confident0 Ų034 Ų340%017%0.165CC..EExtended strand (participates in β ladder)trans-109.1118.6172.300000110.5H350 H351 V352 V495 I511H350-A523 PolarHBondContact O-N 3.3Å; H351-A523 CarbonylContact C-O 3.52Å; H351-A523 VanDerWaalsContact CA-O 3.26Å; H351-A523 WeakPolarHBondContact CA-O 3.21Å; H351-A523 HydrophobicContact CB-CB 4.03Å; V352-A523 PolarHBondContact N-O 2.96Å; V495-A523 HydrophobicContact CB-CB 4.2Å; V495-A523 HydrophobicContact CG1-CB 4.31Å; V495-A523 CarbonylContact O-C 3.57Å; V495-A523 WeakPolarHBondContact O-CA 3.41Å; I511-A523 HydrophobicContact CB-CB 3.97Å; I511-A523 HydrophobicContact CG2-CB 3.63Å
524I97.1Very high86.3Confident0 Ų033.3 Ų33.30%016%0.163CC..EExtended strand (participates in β ladder)trans-107.7123.3-179.6-56.7176.8000108.8V352 V354 A408 M414 V495 I496 N497 L522 L526 I585V352-I524 HydrophobicContact CG2-CB 4.35Å; V352-I524 HydrophobicContact CG2-CG1 3.98Å; V352-I524 HydrophobicContact CG2-CG2 4.35Å; V354-I524 HydrophobicContact CG2-CG2 3.79Å; A408-I524 HydrophobicContact CB-CD1 4.04Å; M414-I524 HydrophobicContact CE-CD1 3.73Å; V495-I524 PolarHBondContact O-N 3.26Å; I496-I524 CarbonylContact C-O 3.59Å; I496-I524 WeakPolarHBondContact CA-O 3.38Å; N497-I524 PolarHBondContact N-O 2.95Å; L522-I524 HydrophobicContact CD1-CG1 4.32Å; L522-I524 HydrophobicContact CD2-CD1 3.96Å; L522-I524 HydrophobicContact CD2-CG1 4.08Å; L522-I524 HydrophobicContact CG-CD1 4.33Å; L522-I524 HydrophobicContact CG-CG1 3.91Å; I524-L526 HydrophobicContact CG2-CD2 4.18Å; I524-I585 HydrophobicContact CD1-CG2 4.01Å; I524-I585 HydrophobicContact CG2-CG2 4.4Å
525S98.3Very high86.8Confident0 Ų034 Ų340%017%0.165CC..EExtended strand (participates in β ladder)trans-110.7119178.2-580000111.3V352 V353 V354 N497 Y507V352-S525 PolarHBondContact O-N 3.48Å; V353-S525 CarbonylContact C-O 3.58Å; V353-S525 WeakPolarHBondContact CA-O 3.31Å; V354-S525 PolarHBondContact N-O 2.94Å; N497-S525 PolarHBondContact ND2-OG 3.41Å; Y507-S525 WeakPolarHBondContact CE2-OG 3.46Å
526L98.3Very high88.1Confident0 Ų038.6 Ų38.60%018%0.182CC..EExtended strand (participates in β ladder)trans-86.5114176.5-51.9-175.6000108.7V354 V356 K401 Y404 N497 I524V354-L526 HydrophobicContact CB-CD2 3.98Å; V354-L526 HydrophobicContact CG2-CD2 4.38Å; V356-L526 HydrophobicContact CG2-CB 4.01Å; K401-L526 HydrophobicContact CB-CD1 4.47Å; K401-L526 HydrophobicContact CG-CB 4.4Å; K401-L526 WeakPolarHBondContact O-CD1 3.47Å; Y404-L526 HydrophobicContact CD2-CD2 4.27Å; N497-L526 PolarHBondContact O-N 3.15Å; I524-L526 HydrophobicContact CG2-CD2 4.18Å
527V98Very high89.2Confident1 Ų134.5 Ų34.51%0.00617%0.168CC..EExtended strand (participates in β ladder)trans-117.4116-171.5179.80000110.4V353 V354 P355 V356 L500 T529 E563 M564 L567V353-V527 HydrophobicContact CB-CG2 4.42Å; V353-V527 HydrophobicContact CG1-CB 3.86Å; V353-V527 HydrophobicContact CG1-CG2 3.57Å; V353-V527 HydrophobicContact CG2-CG2 4.11Å; V354-V527 PolarHBondContact O-N 3.26Å; P355-V527 CarbonylContact C-O 3.56Å; P355-V527 WeakPolarHBondContact CA-O 3.38Å; V356-V527 PolarHBondContact N-O 3.48Å; L500-V527 HydrophobicContact CD1-CG1 4.32Å; L500-V527 HydrophobicContact CD1-CG2 3.82Å; L500-V527 HydrophobicContact CD2-CG2 4.26Å; L500-V527 HydrophobicContact CG-CG2 4.04Å; V527-T529 PolarHBondContact O-N 2.93Å; V527-E563 HydrophobicContact CG1-CB 3.95Å; V527-M564 HydrophobicContact CG1-SD 3.87Å; V527-L567 HydrophobicContact CG1-CB 4.45Å; V527-L567 HydrophobicContact CG1-CD2 4.18Å; V527-L567 HydrophobicContact CG2-CD2 4.5Å
528A97.8Very high90.8Very high1 Ų134.3 Ų34.31%0.00816%0.159CC..EExtended strand (participates in β ladder)trans-67.1127.6176.800000111.4V356 I397 E530 E563V356-A528 WeakPolarHBondContact O-CA 3.34Å; I397-A528 HydrophobicContact CD1-CB 3.88Å; I397-A528 HydrophobicContact CG1-CB 4.25Å; I397-A528 HydrophobicContact CG2-CB 3.69Å; A528-E530 VanDerWaalsContact C-N 3.31Å; A528-E530 WeakPolarHBondContact CB-O 3.25Å; A528-E563 HydrophobicContact CB-CB 4.47Å; A528-E563 WeakPolarHBondContact CB-OE2 3.45Å; A528-E563 PolarHBondContact N-OE2 3.16Å
529T96.7Very high92.1Very high38 Ų3831 Ų3123%0.23315%0.146CC..SBendtrans-81.6-13.817766.70000113P355 V356 N357 V527P355-T529 HydrophobicContact CB-CG2 3.82Å; V356-T529 PolarHBondContact O-N 3.3Å; N357-T529 VanDerWaalsContact CA-OG1 3.3Å; N357-T529 WeakPolarHBondContact CA-OG1 3.13Å; N357-T529 HydrophobicContact CB-CG2 3.91Å; N357-T529 VanDerWaalsContact CB-OG1 3.25Å; N357-T529 WeakPolarHBondContact CB-OG1 3.33Å; N357-T529 VanDerWaalsContact CG-OG1 3.23Å; N357-T529 PolarHBondContact ND2-OG1 2.98Å; V527-T529 PolarHBondContact O-N 2.93Å
530E96.7Very high92.8Very high59 Ų5932.4 Ų32.428%0.27617%0.171SC..SBendtrans-117.2159.9173.7-56.4-70.3149.300109.6P358 K359 I397 A528 E532P358-E530 HydrophobicContact CG-CG 4.17Å; K359-E530 VanDerWaalsContact CE-CD 3.47Å; K359-E530 VanDerWaalsContact CE-OE1 3.29Å; K359-E530 WeakPolarHBondContact CE-OE1 3.42Å; K359-E530 IonicContact NZ-OE1 2.8Å; K359-E530 PolarHBondContact NZ-OE1 2.82Å; K359-E530 IonicContact NZ-OE2 2.67Å; K359-E530 PolarHBondContact NZ-OE2 3.38Å; I397-E530 HydrophobicContact CD1-CB 3.85Å; I397-E530 WeakPolarHBondContact CD1-O 3.25Å; A528-E530 VanDerWaalsContact C-N 3.31Å; A528-E530 WeakPolarHBondContact CB-O 3.25Å; E530-E532 PolarHBondContact O-N 2.8Å
531K96.8Very high92.9Very high114 Ų11433.5 Ų33.550%0.49618%0.182SC..PPolyproline II helixtrans-67.4135.6178.8-63.5-176.7-177.7-179.30110.7W560 Y561 N562K531-W560 HydrophobicContact CB-CB 4.41Å; K531-W560 HydrophobicContact CB-CD2 4.49Å; K531-W560 HydrophobicContact CB-CE3 3.79Å; K531-W560 HydrophobicContact CB-CZ3 4.5Å; K531-W560 HydrophobicContact CD-CB 4.2Å; K531-W560 WeakPolarHBondContact O-CZ3 3.29Å; K531-Y561 VanDerWaalsContact CA-O 3.31Å; K531-Y561 WeakPolarHBondContact CA-O 3.35Å; K531-N562 HydrophobicContact CG-CB 4.33Å
532E96.1Very high92.6Very high8 Ų843.6 Ų43.64%0.03722%0.22CC..EExtended strand (participates in β ladder)trans-102.7129.7177-166-175.3151.200109.4I397 K398 K401 E530 V534 Y561I397-E532 HydrophobicContact CG2-CG 4.39Å; K398-E532 WeakPolarHBondContact CE-OE1 3.45Å; K398-E532 HydrophobicContact CG-CG 4.35Å; K398-E532 WeakPolarHBondContact CG-OE1 3.17Å; K398-E532 IonicContact NZ-OE1 3.55Å; K398-E532 PolarHBondContact NZ-OE1 2.88Å; K401-E532 IonicContact NZ-OE2 3.42Å; K401-E532 PolarHBondContact NZ-OE2 3.33Å; E530-E532 PolarHBondContact O-N 2.8Å; E532-V534 HydrophobicContact CB-CG1 4.17Å; E532-V534 HydrophobicContact CG-CG1 3.9Å; E532-V534 PolarHBondContact O-N 3.27Å; E532-Y561 PolarHBondContact N-O 3.42Å; E532-Y561 WeakPolarHBondContact O-CA 3.37Å; E532-Y561 VanDerWaalsContact O-CB 3.27Å; E532-Y561 WeakPolarHBondContact O-CB 3.42Å; E532-Y561 PolarHBondContact O-N 3.48Å
533K96.8Very high92.2Very high11 Ų1144.5 Ų44.55%0.04823%0.23CC..EExtended strand (participates in β ladder)trans-77.1122.9169.9-166178.1177.6-178.50107.8V377 H378 D381 S394 K398 T549 I559 W560V377-K533 WeakPolarHBondContact CG1-O 3.3Å; V377-K533 HydrophobicContact CG2-CG 4.26Å; H378-K533 VanDerWaalsContact CE1-CB 3.49Å; H378-K533 WeakPolarHBondContact CE1-CB 3.11Å; D381-K533 IonicContact OD1-NZ 2.71Å; D381-K533 IonicContact OD2-NZ 3.58Å; D381-K533 PolarHBondContact OD2-NZ 2.92Å; S394-K533 PolarHBondContact OG-N 3.42Å; K398-K533 WeakPolarHBondContact CE-O 3.45Å; K398-K533 PolarHBondContact NZ-O 3.14Å; K398-K533 VanDerWaalsContact NZ-O 3.1Å; K533-T549 WeakPolarHBondContact CE-O 3.11Å; K533-T549 PolarHBondContact NZ-O 2.84Å; K533-I559 WeakPolarHBondContact CA-O 3.4Å; K533-W560 HydrophobicContact CB-CD2 4.48Å; K533-W560 HydrophobicContact CB-CE3 4Å; K533-W560 HydrophobicContact CB-CH2 3.95Å; K533-W560 HydrophobicContact CB-CZ2 4.44Å; K533-W560 HydrophobicContact CB-CZ3 3.73Å; K533-W560 HydrophobicContact CD-CH2 4.47Å; K533-W560 HydrophobicContact CD-CZ2 4.41Å
534V95.6Very high91.6Very high5 Ų553.3 Ų53.33%0.0327%0.268CS..EExtended strand (participates in β ladder)trans-132.9155.7-175.6-56.20000111.6E532 T558 I559 Y561E532-V534 HydrophobicContact CB-CG1 4.17Å; E532-V534 HydrophobicContact CG-CG1 3.9Å; E532-V534 PolarHBondContact O-N 3.27Å; V534-T558 CarbonylContact O-C 3.54Å; V534-T558 WeakPolarHBondContact O-CA 3.4Å; V534-T558 VanDerWaalsContact O-CB 3.3Å; V534-T558 WeakPolarHBondContact O-CB 3.22Å; V534-I559 HydrophobicContact CG2-CD1 4.31Å; V534-I559 HydrophobicContact CG2-CG1 3.69Å; V534-I559 PolarHBondContact N-O 3.12Å; V534-I559 PolarHBondContact O-N 3.3Å; V534-Y561 HydrophobicContact CG1-CG 4.34Å; V534-Y561 HydrophobicContact CG2-CD2 4.13Å; V534-Y561 HydrophobicContact CG2-CG 4.09Å
535W94Very high91Very high15 Ų1555.9 Ų55.96%0.05730%0.295CS..EExtended strand (participates in β ladder)trans-66.8132.1171.3-67.8111.5000112D375 V377 R422 H537 N548 T549 C557 T558D375-W535 PolarHBondContact O-NE1 3.42Å; V377-W535 HydrophobicContact CB-CZ2 4.27Å; V377-W535 HydrophobicContact CG2-CD2 4.14Å; V377-W535 HydrophobicContact CG2-CG 4.46Å; V377-W535 HydrophobicContact CG2-CZ2 4.26Å; R422-W535 PolarHBondContact NH1-O 2.71Å; W535-H537 AromaticContact CD2-CE1 3.71Å; W535-H537 AromaticContact CE3-CE1 3.43Å; W535-H537 VanDerWaalsContact CE3-CE1 3.43Å; W535-H537 AromaticContact CE3-ND1 3.91Å; W535-H537 AromaticContact CG-CE1 3.95Å; W535-H537 AromaticContact CG-NE2 3.95Å; W535-N548 WeakPolarHBondContact CZ3-O 3.01Å; W535-T549 HydrophobicContact CH2-CG2 3.56Å; W535-T549 HydrophobicContact CZ2-CG2 3.99Å; W535-T549 HydrophobicContact CZ3-CG2 4.48Å; W535-C557 HydrophobicContact CE3-CB 4.28Å; W535-C557 HydrophobicContact CZ3-CB 4.2Å; W535-T558 HydrophobicContact CD2-CG2 4.36Å; W535-T558 HydrophobicContact CE3-CG2 3.76Å; W535-T558 HydrophobicContact CZ3-CG2 3.88Å
536Y90.8Very high90.6Very high103 Ų10356.9 Ų56.940%0.40430%0.301SS..  trans-123.1-23.5176.7-174.9-100.1000113.1V538 K552 C557 I559Y536-V538 HydrophobicContact CD1-CG1 3.8Å; Y536-V538 HydrophobicContact CE1-CG1 3.86Å; Y536-K552 HydrophobicContact CD1-CD 3.93Å; Y536-K552 HydrophobicContact CE1-CD 3.79Å; Y536-C557 PolarHBondContact N-O 3.09Å; Y536-I559 HydrophobicContact CD1-CG2 4.2Å; Y536-I559 HydrophobicContact CD2-CD1 3.61Å; Y536-I559 HydrophobicContact CD2-CG1 4.31Å; Y536-I559 HydrophobicContact CD2-CG2 4.26Å; Y536-I559 HydrophobicContact CE2-CD1 4.27Å; Y536-I559 HydrophobicContact CG-CD1 4.18Å; Y536-I559 HydrophobicContact CG-CG1 4.42Å; Y536-I559 HydrophobicContact CG-CG2 3.82Å
537H89.6Confident90.3Very high51 Ų5165.5 Ų65.524%0.23634%0.335CS..  trans47.285.2174.5-58.5-51.5000115.7W535 C539 G543 C557W535-H537 AromaticContact CD2-CE1 3.71Å; W535-H537 AromaticContact CE3-CE1 3.43Å; W535-H537 VanDerWaalsContact CE3-CE1 3.43Å; W535-H537 AromaticContact CE3-ND1 3.91Å; W535-H537 AromaticContact CG-CE1 3.95Å; W535-H537 AromaticContact CG-NE2 3.95Å; H537-C539 VanDerWaalsContact C-N 3.32Å; H537-G543 VanDerWaalsContact CD2-CA 3.49Å; H537-G543 WeakPolarHBondContact CD2-CA 3.23Å; H537-G543 VanDerWaalsContact CE1-CA 3.47Å; H537-G543 WeakPolarHBondContact CE1-CA 3.19Å; H537-G543 VanDerWaalsContact CG-CA 3.42Å; H537-G543 WeakPolarHBondContact ND1-CA 3.45Å; H537-C557 PolarHBondContact N-O 2.81Å
538V86.1Confident90.1Very high79 Ų7967.8 Ų67.848%0.47935%0.347SS..  trans-85.7-6.4165.1-62.70000113.4Y536 K552 G556Y536-V538 HydrophobicContact CD1-CG1 3.8Å; Y536-V538 HydrophobicContact CE1-CG1 3.86Å; V538-K552 HydrophobicContact CG1-CD 3.9Å; V538-K552 HydrophobicContact CG1-CG 3.93Å; V538-G556 VanDerWaalsContact CG2-O 3.29Å; V538-G556 WeakPolarHBondContact CG2-O 3.36Å
539C85.6Confident89.9Confident32 Ų3268.3 Ų68.322%0.21635%0.351CS..SBendtrans-66.1151.1-178.863.70000112.7H537 S541 R542 G543H537-C539 VanDerWaalsContact C-N 3.32Å; C539-S541 PolarHBondContact O-N 2.71Å; C539-S541 PolarHBondContact SG-OG 3.32Å; C539-R542 PolarHBondContact O-N 3.29Å; C539-G543 PolarHBondContact SG-N 3.46Å; C539-G543 VanDerWaalsContact SG-N 3.37Å
540S83.5Confident89.9Confident130 Ų13073.4 Ų73.491%0.90937%0.365SS*.THydrogen-bonded Turntrans-59.5-29.9178.854.40000113.5R542S540-R542 PolarHBondContact O-N 3.13Å
541S79.7Confident89.8Confident56 Ų5671.9 Ų71.939%0.39236%0.359SS..THydrogen-bonded Turntrans-76.8-2.417667.50000114C539 G543 K544C539-S541 PolarHBondContact O-N 2.71Å; C539-S541 PolarHBondContact SG-OG 3.32Å; S541-G543 PolarHBondContact O-N 3.04Å; S541-K544 WeakPolarHBondContact O-CB 3.42Å; S541-K544 PolarHBondContact O-N 2.87Å; S541-K544 PolarHBondContact OG-O 3.17Å
542R81.6Confident89.7Confident212 Ų21271.3 Ų71.380%0.836%0.356SS*.THydrogen-bonded Turntrans47.343.8-179.3-62.3-169.5177.1-164.9-1.2112.9C539 S540C539-R542 PolarHBondContact O-N 3.29Å; S540-R542 PolarHBondContact O-N 3.13Å
543G83.3Confident89.6Confident19 Ų1978.4 Ų78.420%0.19639%0.39CS..THydrogen-bonded Turntrans93.2-13.3176.700000115.7H537 C539 S541 G545 C546H537-G543 VanDerWaalsContact CD2-CA 3.49Å; H537-G543 WeakPolarHBondContact CD2-CA 3.23Å; H537-G543 VanDerWaalsContact CE1-CA 3.47Å; H537-G543 WeakPolarHBondContact CE1-CA 3.19Å; H537-G543 VanDerWaalsContact CG-CA 3.42Å; H537-G543 WeakPolarHBondContact ND1-CA 3.45Å; C539-G543 PolarHBondContact SG-N 3.46Å; C539-G543 VanDerWaalsContact SG-N 3.37Å; S541-G543 PolarHBondContact O-N 3.04Å; G543-G545 PolarHBondContact O-N 2.78Å; G543-C546 PolarHBondContact O-N 3.45Å; G543-C546 VanDerWaalsContact O-N 3.12Å
544K82.3Confident89.4Confident186 Ų18682.5 Ų82.581%0.80941%0.412SS*.THydrogen-bonded Turntrans-63.9110.6178.3-167.6176.4-177.6179.30110.5S541 C546S541-K544 WeakPolarHBondContact O-CB 3.42Å; S541-K544 PolarHBondContact O-N 2.87Å; S541-K544 PolarHBondContact OG-O 3.17Å; K544-C546 VanDerWaalsContact C-N 3.28Å; K544-C546 PolarHBondContact O-N 3.06Å
545G84.7Confident89.3Confident54 Ų5484.7 Ų84.756%0.55744%0.436SS*.THydrogen-bonded Turntrans65.325.9-177.900000114.3G543 Y547G543-G545 PolarHBondContact O-N 2.78Å; G545-Y547 WeakPolarHBondContact O-CD2 3.3Å; G545-Y547 WeakPolarHBondContact O-CE2 3.14Å
546C89.3Confident89.2Confident21 Ų2184 Ų8414%0.14243%0.433CS..  trans-82.5132-179.2-170.90000111.4G543 K544G543-C546 PolarHBondContact O-N 3.45Å; G543-C546 VanDerWaalsContact O-N 3.12Å; K544-C546 VanDerWaalsContact C-N 3.28Å; K544-C546 PolarHBondContact O-N 3.06Å
547Y91.8Very high89.4Confident180 Ų18079.3 Ų79.371%0.70642%0.415SS*.  trans-127.818.8176.3-53.7-82.7000112.6K380 G545 T549K380-Y547 PolarHBondContact NZ-O 2.97Å; K380-Y547 VanDerWaalsContact NZ-O 3.13Å; G545-Y547 WeakPolarHBondContact O-CD2 3.3Å; G545-Y547 WeakPolarHBondContact O-CE2 3.14Å; Y547-T549 PolarHBondContact O-N 3.44Å
548N93.2Very high89.7Confident50 Ų5076.9 Ų76.927%0.26740%0.404SS..  trans-87.781.9-178-173-0.1000110.4W535 R550 G555 C557W535-N548 WeakPolarHBondContact CZ3-O 3.01Å; N548-R550 PolarHBondContact O-N 3.45Å; N548-G555 PolarHBondContact ND2-O 3.12Å; N548-G555 VanDerWaalsContact ND2-O 3.08Å; N548-C557 HydrophobicContact CB-CB 4.47Å; N548-C557 WeakPolarHBondContact O-CB 3.47Å; N548-C557 PolarHBondContact O-N 3.28Å; N548-C557 VanDerWaalsContact O-N 3.11Å
549T94.8Very high90.2Very high12 Ų1275 Ų757%0.07439%0.391CS..  trans-75.56.1-17659.70000114.6V377 K533 W535 Y547 T558V377-T549 WeakPolarHBondContact O-CB 3.15Å; V377-T549 WeakPolarHBondContact O-CG2 3.32Å; K533-T549 WeakPolarHBondContact CE-O 3.11Å; K533-T549 PolarHBondContact NZ-O 2.84Å; W535-T549 HydrophobicContact CH2-CG2 3.56Å; W535-T549 HydrophobicContact CZ2-CG2 3.99Å; W535-T549 HydrophobicContact CZ3-CG2 4.48Å; Y547-T549 PolarHBondContact O-N 3.44Å; T549-T558 PolarHBondContact O-OG1 3.28Å
550R95.1Very high90.8Very high144 Ų14477 Ų7754%0.54339%0.394SS..SBendtrans-73.3159.6174.7-63.4-170.7-60.1-178.28.9110.5N548 D554 G556 C557 T558N548-R550 PolarHBondContact O-N 3.45Å; R550-D554 HydrophobicContact CB-CB 4.48Å; R550-G556 CarbonylContact O-C 3.46Å; R550-G556 WeakPolarHBondContact O-CA 3.19Å; R550-C557 PolarHBondContact O-N 3.43Å; R550-T558 VanDerWaalsContact C-OG1 3.24Å; R550-T558 PolarHBondContact O-N 3.1Å; R550-T558 PolarHBondContact O-OG1 3.34Å
551L95.6Very high91.4Very high27 Ų2771.4 Ų71.414%0.14135%0.353CS..BIsolated β-bridgetrans-69.4150.5175.6-64167.3000111E553 D554 G555 G556 T558 W560L551-E553 HydrophobicContact CB-CG 3.88Å; L551-E553 WeakPolarHBondContact CD1-OE1 3.42Å; L551-E553 PolarHBondContact O-N 2.84Å; L551-D554 CarbonylContact O-C 3.59Å; L551-D554 WeakPolarHBondContact O-CA 3.35Å; L551-D554 PolarHBondContact O-N 3Å; L551-G555 PolarHBondContact O-N 3.48Å; L551-G556 WeakPolarHBondContact O-CA 3.38Å; L551-G556 PolarHBondContact O-N 2.9Å; L551-T558 CarbonylContact C-O 3.55Å; L551-T558 WeakPolarHBondContact CA-O 3.46Å; L551-W560 HydrophobicContact CD2-CG 4.36Å
552K94.7Very high92.2Very high102 Ų10271 Ų7144%0.44335%0.347SS..G310 helixtrans-53.4-40.6177.9178-175.2174.9-174.30112.1Y536 V538 D554 G555 T558 I559Y536-K552 HydrophobicContact CD1-CD 3.93Å; Y536-K552 HydrophobicContact CE1-CD 3.79Å; V538-K552 HydrophobicContact CG1-CD 3.9Å; V538-K552 HydrophobicContact CG1-CG 3.93Å; K552-D554 PolarHBondContact O-N 2.86Å; K552-G555 PolarHBondContact O-N 2.8Å; K552-G555 VanDerWaalsContact O-N 3.12Å; K552-T558 PolarHBondContact N-O 3.3Å; K552-I559 HydrophobicContact CB-CG2 4.13Å
553E93.4Very high92.9Very high158 Ų15861 Ų6174%0.73831%0.309SS*.G310 helixtrans-61.5-26.8176.360.5-161.9174.700113L551L551-E553 HydrophobicContact CB-CG 3.88Å; L551-E553 WeakPolarHBondContact CD1-OE1 3.42Å; L551-E553 PolarHBondContact O-N 2.84Å
554D93.9Very high93.6Very high96 Ų9663.9 Ų63.951%0.51332%0.318SS..G310 helixtrans-97.922.2176.7-56-46.2000113.1R550 L551 K552 G556R550-D554 HydrophobicContact CB-CB 4.48Å; L551-D554 CarbonylContact O-C 3.59Å; L551-D554 WeakPolarHBondContact O-CA 3.35Å; L551-D554 PolarHBondContact O-N 3Å; K552-D554 PolarHBondContact O-N 2.86Å; D554-G556 VanDerWaalsContact C-N 3.26Å; D554-G556 PolarHBondContact O-N 3.46Å
555G91.8Very high94.3Very high52 Ų5260 Ų6054%0.53630%0.303SS..THydrogen-bonded Turntrans67.428.1-176.500000113.3N548 L551 K552N548-G555 PolarHBondContact ND2-O 3.12Å; N548-G555 VanDerWaalsContact ND2-O 3.08Å; L551-G555 PolarHBondContact O-N 3.48Å; K552-G555 PolarHBondContact O-N 2.8Å; K552-G555 VanDerWaalsContact O-N 3.12Å
556G93.4Very high94.8Very high0 Ų058.3 Ų58.30%028%0.281CS..  trans-99.9-167.1178.500000114.6V538 R550 L551 D554V538-G556 VanDerWaalsContact CG2-O 3.29Å; V538-G556 WeakPolarHBondContact CG2-O 3.36Å; R550-G556 CarbonylContact O-C 3.46Å; R550-G556 WeakPolarHBondContact O-CA 3.19Å; L551-G556 WeakPolarHBondContact O-CA 3.38Å; L551-G556 PolarHBondContact O-N 2.9Å; D554-G556 VanDerWaalsContact C-N 3.26Å; D554-G556 PolarHBondContact O-N 3.46Å
557C94.9Very high95.2Very high4 Ų457.6 Ų57.63%0.02728%0.276CS..SBendtrans-125.616.7-179.1-78.30000113.9W535 Y536 H537 N548 R550W535-C557 HydrophobicContact CE3-CB 4.28Å; W535-C557 HydrophobicContact CZ3-CB 4.2Å; Y536-C557 PolarHBondContact N-O 3.09Å; H537-C557 PolarHBondContact N-O 2.81Å; N548-C557 HydrophobicContact CB-CB 4.47Å; N548-C557 WeakPolarHBondContact O-CB 3.47Å; N548-C557 PolarHBondContact O-N 3.28Å; N548-C557 VanDerWaalsContact O-N 3.11Å; R550-C557 PolarHBondContact O-N 3.43Å
558T96Very high95.3Very high0 Ų052.3 Ų52.30%027%0.265CS..EExtended strand (participates in β ladder)trans-117.7162.5176.870.30000112V377 V534 W535 T549 R550 L551 K552V377-T558 HydrophobicContact CG2-CG2 3.44Å; V377-T558 VanDerWaalsContact CG2-CG2 3.44Å; V534-T558 CarbonylContact O-C 3.54Å; V534-T558 WeakPolarHBondContact O-CA 3.4Å; V534-T558 VanDerWaalsContact O-CB 3.3Å; V534-T558 WeakPolarHBondContact O-CB 3.22Å; W535-T558 HydrophobicContact CD2-CG2 4.36Å; W535-T558 HydrophobicContact CE3-CG2 3.76Å; W535-T558 HydrophobicContact CZ3-CG2 3.88Å; T549-T558 PolarHBondContact O-OG1 3.28Å; R550-T558 VanDerWaalsContact C-OG1 3.24Å; R550-T558 PolarHBondContact O-N 3.1Å; R550-T558 PolarHBondContact O-OG1 3.34Å; L551-T558 CarbonylContact C-O 3.55Å; L551-T558 WeakPolarHBondContact CA-O 3.46Å; K552-T558 PolarHBondContact N-O 3.3Å
559I96.2Very high95.4Very high41 Ų4153 Ų5321%0.2127%0.267CS..EExtended strand (participates in β ladder)trans-136.5163.6169.362.6173.5000109.7K533 V534 Y536 K552 Y561K533-I559 WeakPolarHBondContact CA-O 3.4Å; V534-I559 HydrophobicContact CG2-CD1 4.31Å; V534-I559 HydrophobicContact CG2-CG1 3.69Å; V534-I559 PolarHBondContact N-O 3.12Å; V534-I559 PolarHBondContact O-N 3.3Å; Y536-I559 HydrophobicContact CD1-CG2 4.2Å; Y536-I559 HydrophobicContact CD2-CD1 3.61Å; Y536-I559 HydrophobicContact CD2-CG1 4.31Å; Y536-I559 HydrophobicContact CD2-CG2 4.26Å; Y536-I559 HydrophobicContact CE2-CD1 4.27Å; Y536-I559 HydrophobicContact CG-CD1 4.18Å; Y536-I559 HydrophobicContact CG-CG1 4.42Å; Y536-I559 HydrophobicContact CG-CG2 3.82Å; K552-I559 HydrophobicContact CB-CG2 4.13Å; I559-Y561 HydrophobicContact CD1-CD2 4.35Å
560W96.9Very high95.3Very high73 Ų7352.5 Ų52.528%0.27726%0.264SS..EExtended strand (participates in β ladder)trans-86117.3163.5-72.6108.9000109.8P390 E391 K531 K533 L551P390-W560 HydrophobicContact CB-CH2 3.46Å; P390-W560 VanDerWaalsContact CB-CH2 3.46Å; P390-W560 HydrophobicContact CB-CZ2 3.84Å; P390-W560 HydrophobicContact CB-CZ3 4.18Å; E391-W560 HydrophobicContact CG-CH2 4.41Å; K531-W560 HydrophobicContact CB-CB 4.41Å; K531-W560 HydrophobicContact CB-CD2 4.49Å; K531-W560 HydrophobicContact CB-CE3 3.79Å; K531-W560 HydrophobicContact CB-CZ3 4.5Å; K531-W560 HydrophobicContact CD-CB 4.2Å; K531-W560 WeakPolarHBondContact O-CZ3 3.29Å; K533-W560 HydrophobicContact CB-CD2 4.48Å; K533-W560 HydrophobicContact CB-CE3 4Å; K533-W560 HydrophobicContact CB-CH2 3.95Å; K533-W560 HydrophobicContact CB-CZ2 4.44Å; K533-W560 HydrophobicContact CB-CZ3 3.73Å; K533-W560 HydrophobicContact CD-CH2 4.47Å; K533-W560 HydrophobicContact CD-CZ2 4.41Å; L551-W560 HydrophobicContact CD2-CG 4.36Å
561Y96.1Very high95.2Very high13 Ų1347.4 Ų47.45%0.05125%0.246CC..EExtended strand (participates in β ladder)trans-93.8125.7-179.5-157-116.1000110T499 L500 P501 D502 K531 E532 V534 I559 E563 L566T499-Y561 HydrophobicContact CG2-CD1 4.42Å; T499-Y561 HydrophobicContact CG2-CE1 3.87Å; L500-Y561 PolarHBondContact O-OH 3.43Å; P501-Y561 PolarHBondContact O-OH 2.97Å; D502-Y561 PolarHBondContact N-OH 3.23Å; D502-Y561 WeakPolarHBondContact OD1-CE2 3.26Å; D502-Y561 PolarHBondContact OD1-OH 2.94Å; K531-Y561 VanDerWaalsContact CA-O 3.31Å; K531-Y561 WeakPolarHBondContact CA-O 3.35Å; E532-Y561 PolarHBondContact N-O 3.42Å; E532-Y561 WeakPolarHBondContact O-CA 3.37Å; E532-Y561 VanDerWaalsContact O-CB 3.27Å; E532-Y561 WeakPolarHBondContact O-CB 3.42Å; E532-Y561 PolarHBondContact O-N 3.48Å; V534-Y561 HydrophobicContact CG1-CG 4.34Å; V534-Y561 HydrophobicContact CG2-CD2 4.13Å; V534-Y561 HydrophobicContact CG2-CG 4.09Å; I559-Y561 HydrophobicContact CD1-CD2 4.35Å; Y561-E563 HydrophobicContact CD1-CG 3.62Å; Y561-E563 HydrophobicContact CE1-CG 3.63Å; Y561-L566 HydrophobicContact CD1-CD1 4.28Å; Y561-L566 HydrophobicContact CD2-CD1 4.44Å; Y561-L566 HydrophobicContact CE1-CD1 3.5Å; Y561-L566 HydrophobicContact CE2-CD1 3.69Å; Y561-L566 VanDerWaalsContact OH-CD1 3.22Å; Y561-L566 WeakPolarHBondContact OH-CD1 3.38Å
562N96.9Very high95Very high47 Ų4753 Ų5325%0.25127%0.272SS..  trans-11587.7-174.7-173.81.8000110.2K531 M564 Q565 L566K531-N562 HydrophobicContact CG-CB 4.33Å; N562-M564 VanDerWaalsContact C-N 3.28Å; N562-M564 PolarHBondContact O-N 2.82Å; N562-Q565 HydrophobicContact CB-CB 4.12Å; N562-Q565 WeakPolarHBondContact ND2-CB 3.21Å; N562-Q565 PolarHBondContact O-N 3.43Å; N562-Q565 PolarHBondContact OD1-N 2.93Å; N562-L566 PolarHBondContact O-N 3.3Å; N562-L566 VanDerWaalsContact O-N 3.15Å
563E97Very high94.5Very high1 Ų150.2 Ų50.21%0.00526%0.26CS..Hα-helixtrans-67.6-26.7-176.9-69.7-171.2145.300113.4K401 T499 L500 V527 A528 Y561 Q565 L566 L567K401-E563 WeakPolarHBondContact CE-OE2 3.47Å; K401-E563 IonicContact NZ-OE1 3.72Å; K401-E563 PolarHBondContact NZ-OE1 3.46Å; K401-E563 IonicContact NZ-OE2 3.77Å; K401-E563 PolarHBondContact NZ-OE2 3.18Å; T499-E563 WeakPolarHBondContact CA-OE1 3.29Å; T499-E563 WeakPolarHBondContact CG2-OE1 3.2Å; L500-E563 HydrophobicContact CB-CG 4.39Å; L500-E563 HydrophobicContact CD1-CB 4.19Å; L500-E563 WeakPolarHBondContact CD1-O 3.48Å; L500-E563 PolarHBondContact N-OE1 2.93Å; V527-E563 HydrophobicContact CG1-CB 3.95Å; A528-E563 HydrophobicContact CB-CB 4.47Å; A528-E563 WeakPolarHBondContact CB-OE2 3.45Å; A528-E563 PolarHBondContact N-OE2 3.16Å; Y561-E563 HydrophobicContact CD1-CG 3.62Å; Y561-E563 HydrophobicContact CE1-CG 3.63Å; E563-Q565 VanDerWaalsContact C-N 3.32Å; E563-Q565 PolarHBondContact O-N 2.86Å; E563-L566 PolarHBondContact O-N 3.48Å; E563-L567 WeakPolarHBondContact O-CB 3.45Å; E563-L567 PolarHBondContact O-N 3.44Å
564M96.9Very high94.2Very high80 Ų8043.7 Ų43.739%0.39423%0.23SC..Hα-helixtrans-64.3-37.9173.1-67.3-59-59.900112V527 N562 S568V527-M564 HydrophobicContact CG1-SD 3.87Å; N562-M564 VanDerWaalsContact C-N 3.28Å; N562-M564 PolarHBondContact O-N 2.82Å; M564-S568 PolarHBondContact O-N 2.91Å; M564-S568 VanDerWaalsContact O-N 3.12Å
565Q96.8Very high93.8Very high104 Ų10446.2 Ų46.249%0.48624%0.244SC..Hα-helixtrans-68.3-45.1174.2179.3-175.6-16.100110.9N562 E563 L567 S568 E569N562-Q565 HydrophobicContact CB-CB 4.12Å; N562-Q565 WeakPolarHBondContact ND2-CB 3.21Å; N562-Q565 PolarHBondContact O-N 3.43Å; N562-Q565 PolarHBondContact OD1-N 2.93Å; E563-Q565 VanDerWaalsContact C-N 3.32Å; E563-Q565 PolarHBondContact O-N 2.86Å; Q565-L567 VanDerWaalsContact C-N 3.29Å; Q565-L567 PolarHBondContact O-N 3.16Å; Q565-S568 WeakPolarHBondContact O-CB 3.47Å; Q565-S568 PolarHBondContact O-N 3.25Å; Q565-S568 VanDerWaalsContact O-N 3.13Å; Q565-E569 WeakPolarHBondContact CG-OE1 3.45Å; Q565-E569 PolarHBondContact NE2-OE1 3.24Å; Q565-E569 WeakPolarHBondContact O-CG 3.46Å; Q565-E569 PolarHBondContact O-N 2.89Å
566L96.2Very high93.5Very high20 Ų2046 Ų4611%0.10523%0.234CC..Hα-helixtrans-61.7-39177.7-65.5170.6000111.9L500 Y561 N562 E563 E569 I570L500-L566 HydrophobicContact CD1-CB 4.26Å; Y561-L566 HydrophobicContact CD1-CD1 4.28Å; Y561-L566 HydrophobicContact CD2-CD1 4.44Å; Y561-L566 HydrophobicContact CE1-CD1 3.5Å; Y561-L566 HydrophobicContact CE2-CD1 3.69Å; Y561-L566 VanDerWaalsContact OH-CD1 3.22Å; Y561-L566 WeakPolarHBondContact OH-CD1 3.38Å; N562-L566 PolarHBondContact O-N 3.3Å; N562-L566 VanDerWaalsContact O-N 3.15Å; E563-L566 PolarHBondContact O-N 3.48Å; L566-E569 PolarHBondContact O-N 3.44Å; L566-I570 WeakPolarHBondContact O-CD1 3.49Å; L566-I570 VanDerWaalsContact O-CG1 3.24Å; L566-I570 WeakPolarHBondContact O-CG1 3.43Å; L566-I570 PolarHBondContact O-N 2.92Å
567L96.6Very high93.3Very high5 Ų551.6 Ų51.63%0.02627%0.268CS..Hα-helixtrans-59.5-47.4173.2177.460.5000110.8V353 L500 V527 E563 Q565 E569 I570 E571 I578V353-L567 HydrophobicContact CG1-CD2 4.09Å; V353-L567 HydrophobicContact CG2-CD1 3.71Å; V353-L567 HydrophobicContact CG2-CD2 4.18Å; L500-L567 HydrophobicContact CD1-CB 4Å; V527-L567 HydrophobicContact CG1-CB 4.45Å; V527-L567 HydrophobicContact CG1-CD2 4.18Å; V527-L567 HydrophobicContact CG2-CD2 4.5Å; E563-L567 WeakPolarHBondContact O-CB 3.45Å; E563-L567 PolarHBondContact O-N 3.44Å; Q565-L567 VanDerWaalsContact C-N 3.29Å; Q565-L567 PolarHBondContact O-N 3.16Å; L567-E569 VanDerWaalsContact C-N 3.31Å; L567-E569 PolarHBondContact O-N 2.86Å; L567-I570 WeakPolarHBondContact O-CB 3.42Å; L567-I570 PolarHBondContact O-N 3.38Å; L567-I570 VanDerWaalsContact O-N 3.13Å; L567-E571 HydrophobicContact CD1-CG 4.12Å; L567-E571 HydrophobicContact CG-CG 4.41Å; L567-E571 WeakPolarHBondContact O-CG 3.33Å; L567-E571 PolarHBondContact O-N 2.96Å; L567-I578 HydrophobicContact CD1-CD1 3.93Å
568S95.7Very high93.2Very high69 Ų6951.5 Ų51.548%0.48327%0.267SS..Hα-helixtrans-59.4-41.2176.7-174.30000112.3M564 Q565 I570 E571 E572M564-S568 PolarHBondContact O-N 2.91Å; M564-S568 VanDerWaalsContact O-N 3.12Å; Q565-S568 WeakPolarHBondContact O-CB 3.47Å; Q565-S568 PolarHBondContact O-N 3.25Å; Q565-S568 VanDerWaalsContact O-N 3.13Å; S568-I570 VanDerWaalsContact C-N 3.32Å; S568-I570 PolarHBondContact O-N 3.36Å; S568-E571 PolarHBondContact O-N 2.75Å; S568-E572 WeakPolarHBondContact O-CB 3.37Å; S568-E572 PolarHBondContact O-N 3.06Å
569E93.8Very high92.9Very high64 Ų6454.7 Ų54.730%0.29929%0.289SS..Hα-helixtrans-66.8-33.4177.2-69.4173.2-162.200112.2Q565 L566 L567 H573Q565-E569 WeakPolarHBondContact CG-OE1 3.45Å; Q565-E569 PolarHBondContact NE2-OE1 3.24Å; Q565-E569 WeakPolarHBondContact O-CG 3.46Å; Q565-E569 PolarHBondContact O-N 2.89Å; L566-E569 PolarHBondContact O-N 3.44Å; L567-E569 VanDerWaalsContact C-N 3.31Å; L567-E569 PolarHBondContact O-N 2.86Å; E569-H573 VanDerWaalsContact O-CB 3.31Å; E569-H573 WeakPolarHBondContact O-CB 3.24Å; E569-H573 PolarHBondContact O-N 2.82Å; E569-H573 VanDerWaalsContact O-N 3.14Å
570I93.3Very high92.7Very high2 Ų258.7 Ų58.71%0.0131%0.307CS..Hα-helixtrans-69.5-47.8173.8-71.2161.8000110.6L500 K504 Y507 L566 L567 S568 E572 H573 L574 I578L500-I570 HydrophobicContact CD1-CD1 4.33Å; L500-I570 HydrophobicContact CD2-CD1 4.3Å; K504-I570 HydrophobicContact CB-CG1 3.87Å; Y507-I570 HydrophobicContact CD1-CG2 3.4Å; Y507-I570 HydrophobicContact CD2-CD1 3.85Å; Y507-I570 HydrophobicContact CD2-CG2 4.42Å; Y507-I570 HydrophobicContact CE1-CG2 3.68Å; Y507-I570 HydrophobicContact CG-CD1 3.87Å; Y507-I570 HydrophobicContact CG-CG1 4.24Å; Y507-I570 HydrophobicContact CG-CG2 3.8Å; L566-I570 WeakPolarHBondContact O-CD1 3.49Å; L566-I570 VanDerWaalsContact O-CG1 3.24Å; L566-I570 WeakPolarHBondContact O-CG1 3.43Å; L566-I570 PolarHBondContact O-N 2.92Å; L567-I570 WeakPolarHBondContact O-CB 3.42Å; L567-I570 PolarHBondContact O-N 3.38Å; L567-I570 VanDerWaalsContact O-N 3.13Å; S568-I570 VanDerWaalsContact C-N 3.32Å; S568-I570 PolarHBondContact O-N 3.36Å; I570-E572 VanDerWaalsContact C-N 3.34Å; I570-E572 PolarHBondContact O-N 3.15Å; I570-H573 WeakPolarHBondContact O-CB 3.35Å; I570-H573 PolarHBondContact O-N 2.87Å; I570-H573 VanDerWaalsContact O-N 3.16Å; I570-L574 HydrophobicContact CG2-CD1 3.88Å; I570-L574 HydrophobicContact CG2-CG 4.4Å; I570-L574 WeakPolarHBondContact O-CG 3.21Å; I570-L574 PolarHBondContact O-N 2.72Å; I570-I578 HydrophobicContact CG2-CD1 4.03Å
571E93.4Very high92.4Very high37 Ų3755.5 Ų55.517%0.17330%0.296CS..Hα-helixtrans-62.5-40.7179.2-72.5-176.514700112L567 S568 H573 L574 N575 C576 I578L567-E571 HydrophobicContact CD1-CG 4.12Å; L567-E571 HydrophobicContact CG-CG 4.41Å; L567-E571 WeakPolarHBondContact O-CG 3.33Å; L567-E571 PolarHBondContact O-N 2.96Å; S568-E571 PolarHBondContact O-N 2.75Å; E571-H573 VanDerWaalsContact C-N 3.34Å; E571-L574 PolarHBondContact O-N 3.4Å; E571-N575 WeakPolarHBondContact O-CA 3.44Å; E571-N575 PolarHBondContact O-N 3.32Å; E571-C576 VanDerWaalsContact CA-O 3.25Å; E571-C576 WeakPolarHBondContact CA-O 3.31Å; E571-C576 WeakPolarHBondContact CB-O 3.21Å; E571-C576 WeakPolarHBondContact CG-O 3.46Å; E571-C576 PolarHBondContact O-N 3.5Å; E571-C576 VanDerWaalsContact O-N 3.09Å; E571-I578 HydrophobicContact CG-CD1 4.18Å; E571-I578 HydrophobicContact CG-CG1 4.12Å; E571-I578 PolarHBondContact OE1-N 3.13Å
572E90Very high92.2Very high146 Ų14661.5 Ų61.568%0.68232%0.324SS*.Hα-helixtrans-61.3-43.2172.6-175.6-174.7-179.300111.3S568 I570 N575S568-E572 WeakPolarHBondContact O-CB 3.37Å; S568-E572 PolarHBondContact O-N 3.06Å; I570-E572 VanDerWaalsContact C-N 3.34Å; I570-E572 PolarHBondContact O-N 3.15Å; E572-N575 PolarHBondContact O-N 2.95Å
573H85.9Confident91.8Very high43 Ų4361 Ų6120%0.19932%0.323CS..Hα-helixtrans-67.5-37.2179.8176.247.3000113.5D343 K504 E569 I570 E571 N575D343-H573 IonicContact OD2-CE1 3.85Å; D343-H573 PolarHBondContact OD2-CE1 2.96Å; D343-H573 IonicContact OD2-NE2 3.22Å; D343-H573 PolarHBondContact OD2-NE2 3.04Å; K504-H573 HydrophobicContact CB-CB 4.46Å; K504-H573 HydrophobicContact CD-CB 3.74Å; K504-H573 HydrophobicContact CG-CB 4.2Å; E569-H573 VanDerWaalsContact O-CB 3.31Å; E569-H573 WeakPolarHBondContact O-CB 3.24Å; E569-H573 PolarHBondContact O-N 2.82Å; E569-H573 VanDerWaalsContact O-N 3.14Å; I570-H573 WeakPolarHBondContact O-CB 3.35Å; I570-H573 PolarHBondContact O-N 2.87Å; I570-H573 VanDerWaalsContact O-N 3.16Å; E571-H573 VanDerWaalsContact C-N 3.34Å; H573-N575 VanDerWaalsContact C-N 3.29Å
574L85.8Confident91.4Very high21 Ų2164 Ų6411%0.1134%0.339CS..Hα-helixtrans-83.9-7.9177.4-65.2-179.8000113V345 Y507 V508 I570 E571 C576V345-L574 HydrophobicContact CG2-CD1 3.79Å; V345-L574 HydrophobicContact CG2-CD2 3.77Å; V345-L574 HydrophobicContact CG2-CG 4.34Å; Y507-L574 HydrophobicContact CD1-CD1 4.09Å; Y507-L574 HydrophobicContact CE1-CD1 3.93Å; V508-L574 HydrophobicContact CG2-CD2 3.91Å; I570-L574 HydrophobicContact CG2-CD1 3.88Å; I570-L574 HydrophobicContact CG2-CG 4.4Å; I570-L574 WeakPolarHBondContact O-CG 3.21Å; I570-L574 PolarHBondContact O-N 2.72Å; E571-L574 PolarHBondContact O-N 3.4Å; L574-C576 VanDerWaalsContact CB-SG 3.56Å; L574-C576 PolarHBondContact O-N 3.48Å
575N86.7Confident91.1Very high149 Ų14960.1 Ų60.180%0.79732%0.32SS*.THydrogen-bonded Turntrans51.739.9-172.8-16633.7000112.4E571 E572 H573E571-N575 WeakPolarHBondContact O-CA 3.44Å; E571-N575 PolarHBondContact O-N 3.32Å; E572-N575 PolarHBondContact O-N 2.95Å; H573-N575 VanDerWaalsContact C-N 3.29Å
576C85.6Confident90.7Very high48 Ų4860.7 Ų60.732%0.32432%0.321SS..SBendtrans-150.8148.1179.172.80000111.6E571 L574E571-C576 VanDerWaalsContact CA-O 3.25Å; E571-C576 WeakPolarHBondContact CA-O 3.31Å; E571-C576 WeakPolarHBondContact CB-O 3.21Å; E571-C576 WeakPolarHBondContact CG-O 3.46Å; E571-C576 PolarHBondContact O-N 3.5Å; E571-C576 VanDerWaalsContact O-N 3.09Å; L574-C576 VanDerWaalsContact CB-SG 3.56Å; L574-C576 PolarHBondContact O-N 3.48Å
577T89Confident90Very high117 Ų11760.5 Ų60.572%0.71832%0.321SS*.PPolyproline II helixtrans-86.2129.3166.7-56.60000109.3
578I91.4Very high88.6Confident2 Ų264 Ų641%0.0134%0.344CS..PPolyproline II helixtrans-83.1131.4-178.5-59.7165.7000108.8V353 Y507 L567 I570 E571 Q580V353-I578 HydrophobicContact CB-CG2 4.46Å; V353-I578 HydrophobicContact CG2-CB 4.13Å; V353-I578 HydrophobicContact CG2-CG2 3.77Å; Y507-I578 HydrophobicContact CE1-CD1 4.01Å; L567-I578 HydrophobicContact CD1-CD1 3.93Å; I570-I578 HydrophobicContact CG2-CD1 4.03Å; E571-I578 HydrophobicContact CG-CD1 4.18Å; E571-I578 HydrophobicContact CG-CG1 4.12Å; E571-I578 PolarHBondContact OE1-N 3.13Å; I578-Q580 PolarHBondContact O-N 3.3Å
579S89.7Confident86.8Confident67 Ų6766.2 Ų66.247%0.46935%0.354SS..EExtended strand (participates in β ladder)trans-56128.7179.1-62.80000111.8V352 V353V352-S579 CarbonylContact C-O 3.53Å; V352-S579 VanDerWaalsContact CA-O 3.32Å; V352-S579 WeakPolarHBondContact CA-O 3.31Å; V353-S579 PolarHBondContact N-O 2.97Å
580Q92.7Very high84.5Confident125 Ų12567.9 Ų67.958%0.58437%0.365SS*.EExtended strand (participates in β ladder)trans-91.6139.3175.8-64.7-173.115.200111V353 I578V353-Q580 HydrophobicContact CB-CG 4.4Å; V353-Q580 HydrophobicContact CG1-CG 4.42Å; V353-Q580 CarbonylContact O-C 3.54Å; V353-Q580 VanDerWaalsContact O-CA 3.31Å; V353-Q580 WeakPolarHBondContact O-CA 3.41Å; I578-Q580 PolarHBondContact O-N 3.3Å
581V91.9Very high81.9Confident6 Ų677.4 Ų77.44%0.03641%0.41CS..  trans-121.6139.4179.1177.60000108.6V352 V353 V354 P355 K586 V587V352-V581 HydrophobicContact CB-CG2 3.75Å; V352-V581 HydrophobicContact CG1-CG2 3.85Å; V352-V581 HydrophobicContact CG2-CG2 4.11Å; V353-V581 PolarHBondContact O-N 2.82Å; V354-V581 HydrophobicContact CG2-CB 4.28Å; P355-V581 VanDerWaalsContact CD-O 3.22Å; P355-V581 WeakPolarHBondContact CD-O 3.47Å; V581-K586 WeakPolarHBondContact CG1-O 3.45Å; V581-V587 HydrophobicContact CG1-CG2 4.42Å; V581-V587 HydrophobicContact CG2-CG2 4.21Å
582E91.9Very high79.4Confident139 Ų13985.3 Ų85.365%0.6544%0.444SS*.  trans-61.1161.1-179.9-69.6-60.8149.600112.5D584 I585E582-D584 PolarHBondContact O-N 2.96Å; E582-I585 PolarHBondContact O-N 3.22Å
583P88.1Confident77.3Confident35 Ų3580.5 Ų80.523%0.22742%0.423CS..THydrogen-bonded Turntrans-53.9-18.7178.1-33.439.8000116.2Y404 R407 I585Y404-P583 HydrophobicContact CE2-CB 4.3Å; Y404-P583 WeakPolarHBondContact OH-CB 3.27Å; R407-P583 WeakPolarHBondContact CD-O 3.32Å; R407-P583 PolarHBondContact NH1-O 3.38Å; P583-I585 WeakPolarHBondContact O-CG1 3.49Å; P583-I585 PolarHBondContact O-N 3.21Å
584D88.3Confident75.2Confident64 Ų6482 Ų8234%0.34245%0.449SS..THydrogen-bonded Turntrans-74.4-7.1174.274.9-11.1000113.3E582 K586E582-D584 PolarHBondContact O-N 2.96Å; D584-K586 HydrophobicContact CB-CG 4.48Å; D584-K586 PolarHBondContact O-N 3.14Å; D584-K586 PolarHBondContact OD1-N 3.24Å; D584-K586 WeakPolarHBondContact OD2-CD 3.49Å; D584-K586 WeakPolarHBondContact OD2-CG 3.42Å; D584-K586 IonicContact OD2-NZ 3.26Å; D584-K586 PolarHBondContact OD2-NZ 3.4Å
585I90.7Very high73.2Confident0 Ų089.9 Ų89.90%048%0.483CS..  trans59.127.6176-44-176.7000111.2V354 Y404 R407 A408 H412 I524 E582 P583 V587V354-I585 HydrophobicContact CG1-CD1 4.49Å; V354-I585 HydrophobicContact CG1-CG1 4.12Å; V354-I585 HydrophobicContact CG2-CG1 4.22Å; V354-I585 HydrophobicContact CG2-CG2 4.21Å; Y404-I585 HydrophobicContact CD2-CD1 4.33Å; Y404-I585 HydrophobicContact CG-CD1 4.34Å; Y404-I585 VanDerWaalsContact O-CD1 3.29Å; Y404-I585 WeakPolarHBondContact O-CD1 3.39Å; R407-I585 HydrophobicContact CB-CD1 4Å; R407-I585 HydrophobicContact CG-CD1 4.1Å; R407-I585 HydrophobicContact CG-CG1 4.33Å; A408-I585 HydrophobicContact CB-CD1 4Å; A408-I585 HydrophobicContact CB-CG2 4.08Å; H412-I585 PolarHBondContact NE2-O 3.07Å; H412-I585 VanDerWaalsContact NE2-O 3.12Å; I524-I585 HydrophobicContact CD1-CG2 4.01Å; I524-I585 HydrophobicContact CG2-CG2 4.4Å; E582-I585 PolarHBondContact O-N 3.22Å; P583-I585 WeakPolarHBondContact O-CG1 3.49Å; P583-I585 PolarHBondContact O-N 3.21Å; I585-V587 PolarHBondContact O-N 3.35Å
586K87.3Confident71.5Confident116 Ų11684.3 Ų84.350%0.50445%0.454SS..  trans-80.990.6171.2-67.4-164.8-166.3108.70109.5E411 V581 D584 P588E411-K586 HydrophobicContact CG-CG 4.43Å; V581-K586 WeakPolarHBondContact CG1-O 3.45Å; D584-K586 HydrophobicContact CB-CG 4.48Å; D584-K586 PolarHBondContact O-N 3.14Å; D584-K586 PolarHBondContact OD1-N 3.24Å; D584-K586 WeakPolarHBondContact OD2-CD 3.49Å; D584-K586 WeakPolarHBondContact OD2-CG 3.42Å; D584-K586 IonicContact OD2-NZ 3.26Å; D584-K586 PolarHBondContact OD2-NZ 3.4Å; K586-P588 VanDerWaalsContact O-CD 3.31Å; K586-P588 WeakPolarHBondContact O-CD 3.27Å
587V83.1Confident70.2Confident15 Ų1585.4 Ų85.49%0.09146%0.46CS..  trans-62.9118.9173.1-177.90000108.5H350 V352 H412 L522 V581 I585 V589H350-V587 VanDerWaalsContact CE1-CG1 3.42Å; H350-V587 WeakPolarHBondContact CE1-CG1 3.41Å; V352-V587 HydrophobicContact CG1-CG1 4.08Å; V352-V587 HydrophobicContact CG2-CG2 4.01Å; H412-V587 VanDerWaalsContact CE1-CG2 3.46Å; H412-V587 WeakPolarHBondContact CE1-CG2 3.49Å; H412-V587 WeakPolarHBondContact NE2-CG2 3.08Å; L522-V587 HydrophobicContact CD1-CG1 4.34Å; L522-V587 HydrophobicContact CD1-CG2 4.32Å; L522-V587 HydrophobicContact CD2-CG2 4.17Å; V581-V587 HydrophobicContact CG1-CG2 4.42Å; V581-V587 HydrophobicContact CG2-CG2 4.21Å; I585-V587 PolarHBondContact O-N 3.35Å; V587-V589 PolarHBondContact O-N 3.28Å
588P66.4Low69.2Low79 Ų7981.7 Ų81.751%0.51343%0.433SS..  trans-55.1138.8177.3-22.632.5000110.2K586 D590K586-P588 VanDerWaalsContact O-CD 3.31Å; K586-P588 WeakPolarHBondContact O-CD 3.27Å; P588-D590 PolarHBondContact O-N 2.95Å; P588-D590 VanDerWaalsContact O-N 3.13Å
589V57.9Low67.4Low115 Ų11581.8 Ų81.870%0.69743%0.434SS*.  trans-77.597.2167.5-174.30000105.2V587 E591V587-V589 PolarHBondContact O-N 3.28Å; V589-E591 PolarHBondContact O-N 3.15Å
590D46.5Very low65.8Low100 Ų10084 Ų8454%0.53544%0.437SS..  trans-55.7133.5176.7-89.9-30.7000109.9P588 F592 D593P588-D590 PolarHBondContact O-N 2.95Å; P588-D590 VanDerWaalsContact O-N 3.13Å; D590-F592 PolarHBondContact O-N 3.47Å; D590-D593 PolarHBondContact O-N 2.93Å
591E37.3Very low63.7Low201 Ų20183.5 Ų83.594%0.93943%0.433SS*.THydrogen-bonded Turntrans-61-6.3179.5-72-172.7153.600113.3V589 D593V589-E591 PolarHBondContact O-N 3.15Å; E591-D593 VanDerWaalsContact C-N 3.27Å; E591-D593 PolarHBondContact O-N 3.19Å
592F42Very low61.6Low203 Ų20390.3 Ų90.389%0.8946%0.458SS*.THydrogen-bonded Turntrans-70.6-14.5179.7-119.7-92.2000114.6D590D590-F592 PolarHBondContact O-N 3.47Å
593D44.3Very low59.3Low46 Ų4688.3 Ų88.325%0.24647%0.465CS..SBendtrans-149.858.5-164-135.96.5000114.9D590 E591 K595 V596 R602D590-D593 PolarHBondContact O-N 2.93Å; E591-D593 VanDerWaalsContact C-N 3.27Å; E591-D593 PolarHBondContact O-N 3.19Å; D593-K595 PolarHBondContact O-N 3.37Å; D593-V596 HydrophobicContact CB-CG2 3.72Å; D593-V596 PolarHBondContact O-N 2.74Å; D593-V596 VanDerWaalsContact O-N 3.09Å; D593-V596 WeakPolarHBondContact OD2-CG2 3.42Å; D593-R602 IonicContact OD1-CZ 2.63Å; D593-R602 IonicContact OD1-NE 3.63Å; D593-R602 PolarHBondContact OD1-NE 3.44Å; D593-R602 IonicContact OD1-NH2 3.9Å; D593-R602 PolarHBondContact OD1-NH2 3.23Å; D593-R602 IonicContact OD2-CZ 3.23Å; D593-R602 IonicContact OD2-NE 2.9Å; D593-R602 PolarHBondContact OD2-NE 3.13Å; D593-R602 IonicContact OD2-NH2 3.1Å; D593-R602 PolarHBondContact OD2-NH2 3.07Å
594G42.1Very low57Low73 Ų7390.7 Ų90.775%0.75349%0.488SS*.THydrogen-bonded Turntrans-25.198.117800000115.7
595K45Very low54.7Low187 Ų18790.9 Ų90.981%0.81351%0.505SS*.THydrogen-bonded Turntrans66.557.6-178.9-67.7-177.1174.7177.40116.4D593 T597D593-K595 PolarHBondContact O-N 3.37Å; K595-T597 PolarHBondContact O-N 2.96Å
596V51Low52Low33 Ų3394.9 Ų94.920%0.255%0.547CS..  trans-77.3113.4155.3176.80000109.9M520 D593 Y598M520-V596 HydrophobicContact CB-CG1 3.56Å; M520-V596 HydrophobicContact CG-CG1 3.7Å; M520-V596 HydrophobicContact CG-CG2 4.18Å; D593-V596 HydrophobicContact CB-CG2 3.72Å; D593-V596 PolarHBondContact O-N 2.74Å; D593-V596 VanDerWaalsContact O-N 3.09Å; D593-V596 WeakPolarHBondContact OD2-CG2 3.42Å; V596-Y598 HydrophobicContact CG1-CD1 4.38Å
597T57.1Low49.6Very low71 Ų7192.4 Ų92.444%0.43655%0.554SS.*  trans-91.5116.5157.3-52.80000106.1K595 G599 Q600K595-T597 PolarHBondContact O-N 2.96Å; T597-G599 PolarHBondContact O-N 2.92Å; T597-Q600 HydrophobicContact CG2-CG 3.87Å; T597-Q600 WeakPolarHBondContact O-CB 3.42Å; T597-Q600 PolarHBondContact O-N 2.94Å
598Y69.3Low47.4Very low38 Ų3895.4 Ų95.415%0.14958%0.576CS.*THydrogen-bonded Turntrans-52.6136.5177-59.9-71.5000110H350 Y494 M520 L522 V596 Q600H350-Y598 HydrophobicContact CB-CE1 4.1Å; H350-Y598 PolarHBondContact CE1-OH 2.79Å; H350-Y598 AromaticContact ND1-CE1 3.9Å; H350-Y598 AromaticContact ND1-CZ 3.68Å; H350-Y598 PolarHBondContact ND1-OH 2.8Å; Y494-Y598 HydrophobicContact CE1-CD2 4.41Å; Y494-Y598 HydrophobicContact CE1-CG 4.24Å; Y494-Y598 PolarHBondContact OH-O 3.47Å; M520-Y598 HydrophobicContact CB-CD1 4.28Å; L522-Y598 HydrophobicContact CB-CD1 3.73Å; L522-Y598 HydrophobicContact CB-CD2 4.26Å; L522-Y598 HydrophobicContact CB-CE1 3.99Å; L522-Y598 HydrophobicContact CB-CG 3.88Å; L522-Y598 HydrophobicContact CD1-CE1 4.46Å; L522-Y598 HydrophobicContact CD2-CD2 4Å; L522-Y598 HydrophobicContact CD2-CE2 3.97Å; L522-Y598 HydrophobicContact CD2-CG 4.46Å; V596-Y598 HydrophobicContact CG1-CD1 4.38Å; Y598-Q600 VanDerWaalsContact C-N 3.27Å; Y598-Q600 PolarHBondContact O-N 3.45Å
599G54.1Low46.3Very low4 Ų498.7 Ų98.74%0.04158%0.579CS.*THydrogen-bonded Turntrans75.9-1.8-172.900000115.8R519 M520 T597R519-G599 PolarHBondContact NE-O 2.88Å; R519-G599 PolarHBondContact NH2-O 2.9Å; M520-G599 PolarHBondContact O-N 2.72Å; T597-G599 PolarHBondContact O-N 2.92Å
600Q54.6Low45.7Very low115 Ų115100.3 Ų100.354%0.53758%0.576SS.*SBendtrans-101.4151.2168-62.7-167.4-9.800111.5T597 Y598T597-Q600 HydrophobicContact CG2-CG 3.87Å; T597-Q600 WeakPolarHBondContact O-CB 3.42Å; T597-Q600 PolarHBondContact O-N 2.94Å; Y598-Q600 VanDerWaalsContact C-N 3.27Å; Y598-Q600 PolarHBondContact O-N 3.45Å
601K49.6Very low45.8Very low113 Ų11396.8 Ų96.849%0.49156%0.564SS.*BIsolated β-bridgetrans-68.2140.4170.2-70.1-175.1-177.3-179.90108.6R519 A603 Y609R519-K601 HydrophobicContact CG-CG 4.31Å; K601-A603 PolarHBondContact O-N 3.22Å; K601-A603 VanDerWaalsContact O-N 3.16Å; K601-Y609 WeakPolarHBondContact CE-OH 3.5Å; K601-Y609 PolarHBondContact NZ-OH 3.34Å
602R47.1Very low46Very low149 Ų14991.8 Ų91.856%0.56254%0.54SS*.PPolyproline II helixtrans-49.3122.5176.8-87-175.7173.5162.70.4110.2D593 A604D593-R602 IonicContact OD1-CZ 2.63Å; D593-R602 IonicContact OD1-NE 3.63Å; D593-R602 PolarHBondContact OD1-NE 3.44Å; D593-R602 IonicContact OD1-NH2 3.9Å; D593-R602 PolarHBondContact OD1-NH2 3.23Å; D593-R602 IonicContact OD2-CZ 3.23Å; D593-R602 IonicContact OD2-NE 2.9Å; D593-R602 PolarHBondContact OD2-NE 3.13Å; D593-R602 IonicContact OD2-NH2 3.1Å; D593-R602 PolarHBondContact OD2-NH2 3.07Å; R602-A604 VanDerWaalsContact C-N 3.35Å
603A43Very low46.3Very low97 Ų9786.5 Ų86.580%0.80252%0.524SS*.SBendtrans-88.11-178.200000113.7K601K601-A603 PolarHBondContact O-N 3.22Å; K601-A603 VanDerWaalsContact O-N 3.16Å
604A41Very low46.9Very low85 Ų8588.8 Ų88.870%0.70254%0.537SS*.SBendtrans-133.3104.5174.600000108.7R602R602-A604 VanDerWaalsContact C-N 3.35Å
605G39.1Very low47.3Very low68 Ų6890.8 Ų90.870%0.70153%0.529SS*.  trans129.649.4-170.600000111.2G607G605-G607 PolarHBondContact O-N 3.37Å
606G35.1Very low47.6Very low85 Ų8585.4 Ų85.488%0.87651%0.508SS*.  trans-64.875.1167.300000110.4S608G606-S608 VanDerWaalsContact C-N 3.31Å; G606-S608 PolarHBondContact O-N 2.85Å
607G37Very low48.6Very low63 Ų6385.5 Ų85.565%0.64951%0.513SS*.  trans-66102.2144.700000105.6G605 Y609G605-G607 PolarHBondContact O-N 3.37Å; G607-Y609 PolarHBondContact O-N 2.81Å
608S36.4Very low49.5Very low79 Ų7985.7 Ų85.755%0.55252%0.515SS*.  trans-34.9133.1164173.80000109.2G606 K610 G611G606-S608 VanDerWaalsContact C-N 3.31Å; G606-S608 PolarHBondContact O-N 2.85Å; S608-K610 CarbonylContact O-C 3.51Å; S608-K610 PolarHBondContact O-N 2.88Å; S608-K610 PolarHBondContact OG-N 2.71Å; S608-G611 PolarHBondContact O-N 3.09Å
609Y42.6Very low49.4Very low147 Ų14787.2 Ų87.258%0.57653%0.528SS*.Hα-helixtrans-53.6-11177-105.1-93.4000113.9K601 G607K601-Y609 WeakPolarHBondContact CE-OH 3.5Å; K601-Y609 PolarHBondContact NZ-OH 3.34Å; G607-Y609 PolarHBondContact O-N 2.81Å
610K45.2Very low50.2Low149 Ų14991.3 Ų91.365%0.64855%0.553SS**Hα-helixtrans-58.6-52.1160.9-96.9-176.7171.6-177.50112.3S608 H612 V613 D614S608-K610 CarbonylContact O-C 3.51Å; S608-K610 PolarHBondContact O-N 2.88Å; S608-K610 PolarHBondContact OG-N 2.71Å; K610-H612 PolarHBondContact O-N 3.32Å; K610-V613 PolarHBondContact O-N 2.86Å; K610-D614 VanDerWaalsContact CB-OD2 3.32Å; K610-D614 WeakPolarHBondContact CB-OD2 3.46Å; K610-D614 WeakPolarHBondContact O-CA 3.2Å; K610-D614 WeakPolarHBondContact O-CB 3.49Å; K610-D614 PolarHBondContact O-N 3.41Å
611G48.4Very low51.3Low26 Ų2692.7 Ų92.727%0.26856%0.559SS.*Hα-helixtrans-54.9-51.9-173.100000114.9S608 D614 I615S608-G611 PolarHBondContact O-N 3.09Å; G611-D614 PolarHBondContact O-N 3.4Å; G611-I615 WeakPolarHBondContact O-CB 3.31Å; G611-I615 VanDerWaalsContact O-CD1 3.23Å; G611-I615 WeakPolarHBondContact O-CD1 3.32Å; G611-I615 WeakPolarHBondContact O-CG1 3.4Å; G611-I615 PolarHBondContact O-N 3.09Å
612H41.6Very low52.7Low97 Ų9793.1 Ų93.145%0.44956%0.563SS.*Hα-helixtrans-71.7-37-175.9-148.180.9000112.7E518 K610 I615 L616E518-H612 IonicContact OE1-CD2 2.79Å; E518-H612 IonicContact OE1-CE1 3.24Å; E518-H612 IonicContact OE1-CG 3.74Å; E518-H612 IonicContact OE1-ND1 3.11Å; E518-H612 PolarHBondContact OE1-ND1 2.76Å; E518-H612 IonicContact OE1-NE2 2.96Å; K610-H612 PolarHBondContact O-N 3.32Å; H612-I615 PolarHBondContact O-N 3.32Å; H612-L616 VanDerWaalsContact CD2-CD1 3.43Å; H612-L616 WeakPolarHBondContact CD2-CD1 3.05Å; H612-L616 WeakPolarHBondContact O-CB 3.41Å; H612-L616 WeakPolarHBondContact O-CG 3.48Å; H612-L616 PolarHBondContact O-N 3.36Å
613V49.8Very low54Low91 Ų9191.4 Ų91.455%0.55256%0.564SS**Hα-helixtrans-67.5-40.41721770000110.4K610 I615 L616 A617K610-V613 PolarHBondContact O-N 2.86Å; V613-I615 VanDerWaalsContact C-N 3.35Å; V613-L616 PolarHBondContact O-N 2.88Å; V613-A617 VanDerWaalsContact O-CA 3.3Å; V613-A617 WeakPolarHBondContact O-CA 3.25Å; V613-A617 WeakPolarHBondContact O-CB 3.38Å; V613-A617 PolarHBondContact O-N 3.46Å
614D55.7Low55.8Low95 Ų9589.2 Ų89.251%0.50855%0.546SS..Hα-helixtrans-71-29.6178.3-65.9-28.2000111.9K610 G611 P618K610-D614 VanDerWaalsContact CB-OD2 3.32Å; K610-D614 WeakPolarHBondContact CB-OD2 3.46Å; K610-D614 WeakPolarHBondContact O-CA 3.2Å; K610-D614 WeakPolarHBondContact O-CB 3.49Å; K610-D614 PolarHBondContact O-N 3.41Å; G611-D614 PolarHBondContact O-N 3.4Å; D614-P618 WeakPolarHBondContact O-CD 3.36Å
615I51.3Low57.6Low115 Ų11587.8 Ų87.859%0.5953%0.534SS*.Hα-helixtrans-75.8-43174.9-71.9161.1000110.6G611 H612 V613 P618G611-I615 WeakPolarHBondContact O-CB 3.31Å; G611-I615 VanDerWaalsContact O-CD1 3.23Å; G611-I615 WeakPolarHBondContact O-CD1 3.32Å; G611-I615 WeakPolarHBondContact O-CG1 3.4Å; G611-I615 PolarHBondContact O-N 3.09Å; H612-I615 PolarHBondContact O-N 3.32Å; V613-I615 VanDerWaalsContact C-N 3.35Å; I615-P618 WeakPolarHBondContact O-CD 3.31Å
616L51.7Low59.5Low74 Ų7489 Ų8939%0.38752%0.524SS..Hα-helixtrans-84.9-21.7-179.9-69.8175.9000113H612 V613 T619 V620H612-L616 VanDerWaalsContact CD2-CD1 3.43Å; H612-L616 WeakPolarHBondContact CD2-CD1 3.05Å; H612-L616 WeakPolarHBondContact O-CB 3.41Å; H612-L616 WeakPolarHBondContact O-CG 3.48Å; H612-L616 PolarHBondContact O-N 3.36Å; V613-L616 PolarHBondContact O-N 2.88Å; L616-T619 CarbonylContact O-C 3.43Å; L616-T619 PolarHBondContact O-N 3.12Å; L616-T619 VanDerWaalsContact O-N 3.08Å; L616-V620 HydrophobicContact CB-CG2 4.36Å; L616-V620 WeakPolarHBondContact O-CB 3.37Å; L616-V620 VanDerWaalsContact O-CG2 3.29Å; L616-V620 WeakPolarHBondContact O-CG2 3.18Å; L616-V620 PolarHBondContact O-N 3.03Å
617A71.2Confident61.4Low35 Ų3590.3 Ų90.329%0.28951%0.507SS..Hα-helixtrans-56.7-43.8-178.400000112.6V613 V620 Q621V613-A617 VanDerWaalsContact O-CA 3.3Å; V613-A617 WeakPolarHBondContact O-CA 3.25Å; V613-A617 WeakPolarHBondContact O-CB 3.38Å; V613-A617 PolarHBondContact O-N 3.46Å; A617-V620 PolarHBondContact O-N 3.12Å; A617-Q621 VanDerWaalsContact O-CB 3.23Å; A617-Q621 WeakPolarHBondContact O-CB 3.47Å; A617-Q621 WeakPolarHBondContact O-CG 3.35Å; A617-Q621 PolarHBondContact O-N 2.96Å
618P75.1Confident63.5Low74 Ų7494.1 Ų94.148%0.48151%0.506SS..Hα-helixtrans-59.3-48.2172.5-2231.3000111.6D614 I615 V620 Q621 E622D614-P618 WeakPolarHBondContact O-CD 3.36Å; I615-P618 WeakPolarHBondContact O-CD 3.31Å; P618-V620 PolarHBondContact O-N 3.13Å; P618-Q621 PolarHBondContact O-N 2.99Å; P618-E622 VanDerWaalsContact O-CB 3.3Å; P618-E622 WeakPolarHBondContact O-CB 3.42Å; P618-E622 PolarHBondContact O-N 3.4Å
619T68.9Low65.4Low70 Ų7096.6 Ų96.643%0.42951%0.509SS..Hα-helixtrans-65-40.2-179.3-49.30000112.2L616 E622 L623L616-T619 CarbonylContact O-C 3.43Å; L616-T619 PolarHBondContact O-N 3.12Å; L616-T619 VanDerWaalsContact O-N 3.08Å; T619-E622 PolarHBondContact O-N 2.96Å; T619-L623 WeakPolarHBondContact O-CB 3.46Å; T619-L623 PolarHBondContact O-N 3.49Å
620V70.4Confident66.5Low91 Ų9192.6 Ų92.655%0.55251%0.506SS*.Hα-helixtrans-71.7-37.7177.5172.80000110.7L616 A617 P618 L623 A624L616-V620 HydrophobicContact CB-CG2 4.36Å; L616-V620 WeakPolarHBondContact O-CB 3.37Å; L616-V620 VanDerWaalsContact O-CG2 3.29Å; L616-V620 WeakPolarHBondContact O-CG2 3.18Å; L616-V620 PolarHBondContact O-N 3.03Å; A617-V620 PolarHBondContact O-N 3.12Å; P618-V620 PolarHBondContact O-N 3.13Å; V620-L623 PolarHBondContact O-N 3.42Å; V620-A624 VanDerWaalsContact O-CB 3.23Å; V620-A624 WeakPolarHBondContact O-CB 3.49Å; V620-A624 PolarHBondContact O-N 3.45Å
621Q77.2Confident67.7Low144 Ų14490.5 Ų90.567%0.67350%0.499SS*.Hα-helixtrans-63.7-42.4171.5-85.6-178-30.500111.4A617 P618 A624 A625A617-Q621 VanDerWaalsContact O-CB 3.23Å; A617-Q621 WeakPolarHBondContact O-CB 3.47Å; A617-Q621 WeakPolarHBondContact O-CG 3.35Å; A617-Q621 PolarHBondContact O-N 2.96Å; P618-Q621 PolarHBondContact O-N 2.99Å; Q621-A624 PolarHBondContact O-N 3.41Å; Q621-A625 VanDerWaalsContact O-CB 3.25Å; Q621-A625 WeakPolarHBondContact O-CB 3.5Å; Q621-A625 PolarHBondContact O-N 3.37Å
622E79.9Confident68.8Low122 Ų12291.7 Ų91.757%0.5750%0.501SS*.Hα-helixtrans-64.2-45175.2-173.7175.3-163.100110.8P618 T619 A624 A625 L626P618-E622 VanDerWaalsContact O-CB 3.3Å; P618-E622 WeakPolarHBondContact O-CB 3.42Å; P618-E622 PolarHBondContact O-N 3.4Å; T619-E622 PolarHBondContact O-N 2.96Å; E622-A624 PolarHBondContact O-N 3.39Å; E622-A625 WeakPolarHBondContact O-CB 3.35Å; E622-A625 PolarHBondContact O-N 3.12Å; E622-L626 HydrophobicContact CG-CD1 4.16Å; E622-L626 WeakPolarHBondContact O-CB 3.39Å; E622-L626 VanDerWaalsContact O-CG 3.31Å; E622-L626 WeakPolarHBondContact O-CG 3.39Å; E622-L626 PolarHBondContact O-N 3.46Å
623L73.1Confident70Confident113 Ų11389.9 Ų89.959%0.59250%0.499SS*.Hα-helixtrans-62-43.4176.4-136.7104.7000111.6T619 V620 A625 L626 E627T619-L623 WeakPolarHBondContact O-CB 3.46Å; T619-L623 PolarHBondContact O-N 3.49Å; V620-L623 PolarHBondContact O-N 3.42Å; L623-A625 VanDerWaalsContact C-N 3.32Å; L623-L626 PolarHBondContact O-N 3.28Å; L623-E627 VanDerWaalsContact O-CB 3.27Å; L623-E627 WeakPolarHBondContact O-CB 3.42Å; L623-E627 PolarHBondContact O-N 3.06Å
624A80.4Confident70.4Confident51 Ų5193 Ų9342%0.42151%0.505SS..Hα-helixtrans-66.9-34.7176.300000111.8V620 Q621 E622 K628V620-A624 VanDerWaalsContact O-CB 3.23Å; V620-A624 WeakPolarHBondContact O-CB 3.49Å; V620-A624 PolarHBondContact O-N 3.45Å; Q621-A624 PolarHBondContact O-N 3.41Å; E622-A624 PolarHBondContact O-N 3.39Å; A624-K628 WeakPolarHBondContact O-CB 3.49Å; A624-K628 PolarHBondContact O-N 2.91Å
625A80.5Confident70.5Confident55 Ų5593.4 Ų93.446%0.45551%0.507SS..Hα-helixtrans-68-44.6174.100000111.2Q621 E622 L623 K628 E629Q621-A625 VanDerWaalsContact O-CB 3.25Å; Q621-A625 WeakPolarHBondContact O-CB 3.5Å; Q621-A625 PolarHBondContact O-N 3.37Å; E622-A625 WeakPolarHBondContact O-CB 3.35Å; E622-A625 PolarHBondContact O-N 3.12Å; L623-A625 VanDerWaalsContact C-N 3.32Å; A625-K628 CarbonylContact O-C 3.57Å; A625-K628 PolarHBondContact O-N 3.16Å; A625-E629 VanDerWaalsContact O-CB 3.25Å; A625-E629 WeakPolarHBondContact O-CB 3.48Å; A625-E629 PolarHBondContact O-N 3.13Å
626L77.8Confident70.9Confident94 Ų9492.8 Ų92.849%0.49250%0.502SS..Hα-helixtrans-64.6-41.7175.3-73.3170.1000111.7E622 L623 E629 A630E622-L626 HydrophobicContact CG-CD1 4.16Å; E622-L626 WeakPolarHBondContact O-CB 3.39Å; E622-L626 VanDerWaalsContact O-CG 3.31Å; E622-L626 WeakPolarHBondContact O-CG 3.39Å; E622-L626 PolarHBondContact O-N 3.46Å; L623-L626 PolarHBondContact O-N 3.28Å; L626-E629 PolarHBondContact O-N 2.95Å; L626-A630 VanDerWaalsContact O-CB 3.26Å; L626-A630 WeakPolarHBondContact O-CB 3.48Å; L626-A630 PolarHBondContact O-N 3.44Å
627E75.3Confident70.9Confident112 Ų11295.9 Ų95.952%0.52352%0.518SS..Hα-helixtrans-63.3-47.6174.5-177.8-177.7-173.700110.3L623 E629 A630 Q631L623-E627 VanDerWaalsContact O-CB 3.27Å; L623-E627 WeakPolarHBondContact O-CB 3.42Å; L623-E627 PolarHBondContact O-N 3.06Å; E627-E629 VanDerWaalsContact C-N 3.31Å; E627-E629 PolarHBondContact O-N 3.25Å; E627-A630 PolarHBondContact O-N 2.75Å; E627-Q631 HydrophobicContact CG-CG 4.42Å; E627-Q631 WeakPolarHBondContact O-CB 3.29Å; E627-Q631 VanDerWaalsContact O-CG 3.24Å; E627-Q631 WeakPolarHBondContact O-CG 3.47Å; E627-Q631 PolarHBondContact O-N 3.23Å; E627-Q631 PolarHBondContact OE1-NE2 3.34Å
628K80.8Confident69.7Low143 Ų14396.9 Ų96.962%0.62253%0.531SS*.Hα-helixtrans-59.7-43.7174.9-179-177176.7-173.80110.7A624 A625 Q631 T632A624-K628 WeakPolarHBondContact O-CB 3.49Å; A624-K628 PolarHBondContact O-N 2.91Å; A625-K628 CarbonylContact O-C 3.57Å; A625-K628 PolarHBondContact O-N 3.16Å; K628-Q631 PolarHBondContact O-N 2.75Å; K628-T632 WeakPolarHBondContact O-CA 3.48Å; K628-T632 WeakPolarHBondContact O-CB 3.31Å; K628-T632 PolarHBondContact O-N 3.04Å; K628-T632 PolarHBondContact O-OG1 2.96Å
629E76.1Confident68.2Low130 Ų130102.6 Ų102.661%0.60755%0.545SS*.Hα-helixtrans-65.6-42.5178.8-173.4175-174.500111.1A625 L626 E627 T632 S633A625-E629 VanDerWaalsContact O-CB 3.25Å; A625-E629 WeakPolarHBondContact O-CB 3.48Å; A625-E629 PolarHBondContact O-N 3.13Å; L626-E629 PolarHBondContact O-N 2.95Å; E627-E629 VanDerWaalsContact C-N 3.31Å; E627-E629 PolarHBondContact O-N 3.25Å; E629-T632 PolarHBondContact O-N 3.33Å; E629-S633 WeakPolarHBondContact O-CA 3.44Å; E629-S633 WeakPolarHBondContact O-CB 3.44Å; E629-S633 PolarHBondContact O-N 2.85Å
630A66.6Low66.7Low63 Ų63104.7 Ų104.752%0.52155%0.553SS.*Hα-helixtrans-63.1-46.1175.100000111.8L626 E627 F634L626-A630 VanDerWaalsContact O-CB 3.26Å; L626-A630 WeakPolarHBondContact O-CB 3.48Å; L626-A630 PolarHBondContact O-N 3.44Å; E627-A630 PolarHBondContact O-N 2.75Å; A630-F634 WeakPolarHBondContact O-CB 3.33Å; A630-F634 PolarHBondContact O-N 3.17Å
631Q70.9Confident65.3Low106 Ų106105.6 Ų105.650%0.49556%0.56SS.*Hα-helixtrans-65.2-42.9176.2-70.9176.58.800111.5E627 K628 F634 L635E627-Q631 HydrophobicContact CG-CG 4.42Å; E627-Q631 WeakPolarHBondContact O-CB 3.29Å; E627-Q631 VanDerWaalsContact O-CG 3.24Å; E627-Q631 WeakPolarHBondContact O-CG 3.47Å; E627-Q631 PolarHBondContact O-N 3.23Å; E627-Q631 PolarHBondContact OE1-NE2 3.34Å; K628-Q631 PolarHBondContact O-N 2.75Å; Q631-F634 PolarHBondContact O-N 3.39Å; Q631-L635 WeakPolarHBondContact O-CB 3.41Å; Q631-L635 VanDerWaalsContact O-CG 3.24Å; Q631-L635 WeakPolarHBondContact O-CG 3.25Å; Q631-L635 PolarHBondContact O-N 3.39Å
632T71.5Confident63.6Low51 Ų51106.1 Ų106.131%0.31357%0.568SS.*Hα-helixtrans-70.4-39.1179.9-55.80000110.6K628 E629 L635 H636K628-T632 WeakPolarHBondContact O-CA 3.48Å; K628-T632 WeakPolarHBondContact O-CB 3.31Å; K628-T632 PolarHBondContact O-N 3.04Å; K628-T632 PolarHBondContact O-OG1 2.96Å; E629-T632 PolarHBondContact O-N 3.33Å; T632-L635 CarbonylContact O-C 3.56Å; T632-L635 PolarHBondContact O-N 3.29Å; T632-H636 WeakPolarHBondContact CG2-CD2 3.3Å; T632-H636 VanDerWaalsContact CG2-NE2 3.32Å; T632-H636 WeakPolarHBondContact CG2-NE2 3.46Å; T632-H636 WeakPolarHBondContact O-CB 3.3Å; T632-H636 PolarHBondContact O-CD2 2.67Å; T632-H636 PolarHBondContact O-N 3.44Å
633S66.4Low61.5Low58 Ų58108.9 Ų108.941%0.40658%0.581SS.*Hα-helixtrans-62.1-44.9172178.20000110.9E629 L635 H636 L637E629-S633 WeakPolarHBondContact O-CA 3.44Å; E629-S633 WeakPolarHBondContact O-CB 3.44Å; E629-S633 PolarHBondContact O-N 2.85Å; S633-L635 VanDerWaalsContact C-N 3.32Å; S633-L635 PolarHBondContact O-N 3.3Å; S633-H636 PolarHBondContact O-N 2.8Å; S633-L637 VanDerWaalsContact O-CB 3.3Å; S633-L637 WeakPolarHBondContact O-CB 3.45Å; S633-L637 VanDerWaalsContact O-CG 3.24Å; S633-L637 WeakPolarHBondContact O-CG 3.22Å; S633-L637 PolarHBondContact O-N 3.38Å
634F57.8Low59.7Low156 Ų156111.5 Ų111.568%0.68460%0.595SS**Hα-helixtrans-60-41.3172.7-179.6-97.4000112.3A630 Q631 G638A630-F634 WeakPolarHBondContact O-CB 3.33Å; A630-F634 PolarHBondContact O-N 3.17Å; Q631-F634 PolarHBondContact O-N 3.39Å; F634-G638 PolarHBondContact O-N 3.38Å; F634-G638 VanDerWaalsContact O-N 3.15Å
635L58.3Low57.5Low104 Ų104119.2 Ų119.255%0.54562%0.619SS.*Hα-helixtrans-67.5-39.1174.9-70.3169.4000112.1Q631 T632 S633 G638 Y639Q631-L635 WeakPolarHBondContact O-CB 3.41Å; Q631-L635 VanDerWaalsContact O-CG 3.24Å; Q631-L635 WeakPolarHBondContact O-CG 3.25Å; Q631-L635 PolarHBondContact O-N 3.39Å; T632-L635 CarbonylContact O-C 3.56Å; T632-L635 PolarHBondContact O-N 3.29Å; S633-L635 VanDerWaalsContact C-N 3.32Å; S633-L635 PolarHBondContact O-N 3.3Å; L635-G638 PolarHBondContact O-N 2.89Å; L635-G638 VanDerWaalsContact O-N 3.17Å; L635-Y639 PolarHBondContact O-N 3.35Å; L635-Y639 VanDerWaalsContact O-N 3.1Å
636H59.3Low55.2Low103 Ų103127.4 Ų127.448%0.47764%0.638SS.*Hα-helixtrans-68.3-39.5176.4-79.2-58.6000112.3T632 S633 G638 Y639 L640T632-H636 WeakPolarHBondContact CG2-CD2 3.3Å; T632-H636 VanDerWaalsContact CG2-NE2 3.32Å; T632-H636 WeakPolarHBondContact CG2-NE2 3.46Å; T632-H636 WeakPolarHBondContact O-CB 3.3Å; T632-H636 PolarHBondContact O-CD2 2.67Å; T632-H636 PolarHBondContact O-N 3.44Å; S633-H636 PolarHBondContact O-N 2.8Å; H636-G638 PolarHBondContact O-N 2.88Å; H636-Y639 PolarHBondContact O-N 3.33Å; H636-L640 WeakPolarHBondContact ND1-CD1 3.29Å; H636-L640 PolarHBondContact O-N 3.29Å
637L51.7Low53.1Low138 Ų138128.7 Ų128.772%0.72365%0.65SS**Hα-helixtrans-60.5-28.1170.8-77.1164.3000111.8S633S633-L637 VanDerWaalsContact O-CB 3.3Å; S633-L637 WeakPolarHBondContact O-CB 3.45Å; S633-L637 VanDerWaalsContact O-CG 3.24Å; S633-L637 WeakPolarHBondContact O-CG 3.22Å; S633-L637 PolarHBondContact O-N 3.38Å
638G46.3Very low51Low56 Ų56136.8 Ų136.858%0.57768%0.684SS**Hα-helixtrans-88.8-19.2178.900000116.2F634 L635 H636F634-G638 PolarHBondContact O-N 3.38Å; F634-G638 VanDerWaalsContact O-N 3.15Å; L635-G638 PolarHBondContact O-N 2.89Å; L635-G638 VanDerWaalsContact O-N 3.17Å; H636-G638 PolarHBondContact O-N 2.88Å
639Y43.9Very low49.5Very low195 Ų195136.5 Ų136.577%0.76569%0.687SS**Hα-helixtrans-1352.7-164.8-87.1-81.7000118L635 H636 P641L635-Y639 PolarHBondContact O-N 3.35Å; L635-Y639 VanDerWaalsContact O-N 3.1Å; H636-Y639 PolarHBondContact O-N 3.33Å; Y639-P641 WeakPolarHBondContact O-CD 3.29Å
640L37.1Very low48.1Very low114 Ų114136.8 Ų136.860%0.59769%0.691SS**  trans-107103.6173.2-76.3169.2000112.1H636 N642H636-L640 WeakPolarHBondContact ND1-CD1 3.29Å; H636-L640 PolarHBondContact O-N 3.29Å; L640-N642 PolarHBondContact O-N 3.17Å
641P40.2Very low47.1Very low109 Ų109140.9 Ų140.971%0.70870%0.701SS**SBendtrans-68.2122.7160.429.1-28.3000107.7Y639Y639-P641 WeakPolarHBondContact O-CD 3.29Å
642N42.4Very low45.7Very low156 Ų156143 Ų14383%0.83471%0.713SS**SBendtrans72.466.8164.8-53.9-25.8000118.8L640L640-N642 PolarHBondContact O-N 3.17Å
643Q35.6Very low44.1Very low180 Ų180148.8 Ų148.884%0.84174%0.738SS**  trans-137118.1145.9-76.5-161.3-17.300112.8
644L35.8Very low42.6Very low168 Ų168154.8 Ų154.888%0.8876%0.76SS**  trans-53.5139.8173.3-77.3113.8000112.2R646L644-R646 PolarHBondContact O-N 2.8Å
645F32.9Very low41.5Very low212 Ų212154.7 Ų154.793%0.9377%0.765SS**  trans-54.7101.5158.4-77.8-91.9000109.7
646R33.7Very low40.2Very low227 Ų227158.6 Ų158.686%0.85778%0.782SS**  trans-107.4119.8150.1-90.3-171.5176.1-179.5-0.2107.4L644L644-R646 PolarHBondContact O-N 2.8Å
647T32Very low38.6Very low121 Ų121163.3 Ų163.374%0.74281%0.808SS**  trans77.789.7162-30000115.6
648F31.7Very low37.4Very low283 Ų283165.5 Ų165.5100%1.24182%0.816SS**  -144.90112.5-90.8-74.3000108.6

Retrieved 648 of 648 residues in 2459.4 ms (Link to these results)

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